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 2ven_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKXSGSPDSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE 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 0.000 174.614 174.600 0.023 0.000 1.055 2 S CA 0.000 58.213 58.200 0.021 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 K N 3.400 123.817 120.400 0.028 0.000 2.326 3 K HA 0.359 4.680 4.320 0.001 0.000 0.275 3 K C -2.297 174.339 176.600 0.060 0.000 1.018 3 K CA -1.412 54.895 56.287 0.033 0.000 0.962 3 K CB 0.692 33.207 32.500 0.025 0.000 0.953 3 K HN 0.374 nan 8.250 nan 0.000 0.475 4 P HA -0.033 nan 4.420 nan 0.000 0.275 4 P C -0.990 176.370 177.300 0.099 0.000 1.266 4 P CA -0.468 62.678 63.100 0.076 0.000 0.793 4 P CB 0.435 32.181 31.700 0.077 0.000 1.074 5 Q N 1.314 121.169 119.800 0.092 0.000 2.264 5 Q HA 0.031 4.372 4.340 0.001 0.000 0.296 5 Q C -1.832 174.231 176.000 0.104 0.000 1.103 5 Q CA -1.080 54.777 55.803 0.089 0.000 0.967 5 Q CB -0.068 28.715 28.738 0.076 0.000 1.090 5 Q HN 0.241 nan 8.270 nan 0.000 0.379 6 P HA 0.181 nan 4.420 nan 0.000 0.274 6 P C -0.722 176.598 177.300 0.033 0.000 1.237 6 P CA 0.092 63.257 63.100 0.108 0.000 0.793 6 P CB 0.829 32.586 31.700 0.095 0.000 0.977 7 I N 0.707 121.304 120.570 0.045 0.000 2.509 7 I HA 0.518 4.688 4.170 0.001 0.000 0.293 7 I C -0.035 176.090 176.117 0.013 0.000 1.020 7 I CA -1.012 60.291 61.300 0.005 0.000 1.088 7 I CB 2.079 40.127 38.000 0.079 0.000 1.267 7 I HN 0.289 nan 8.210 nan 0.000 0.430 8 A N 5.117 127.917 122.820 -0.033 0.000 2.267 8 A HA 0.863 5.184 4.320 0.001 0.000 0.315 8 A C -0.455 177.259 177.584 0.217 0.000 1.297 8 A CA -0.464 51.632 52.037 0.098 0.000 0.865 8 A CB 0.836 19.762 19.000 -0.123 0.000 1.165 8 A HN 0.767 nan 8.150 nan 0.000 0.513 9 A N 2.101 125.069 122.820 0.247 0.000 2.318 9 A HA 0.787 5.107 4.320 0.001 0.000 0.317 9 A C 0.137 177.669 177.584 -0.086 0.000 1.159 9 A CA 0.020 52.094 52.037 0.063 0.000 0.799 9 A CB 0.966 19.987 19.000 0.035 0.000 1.194 9 A HN 1.980 nan 8.150 nan 0.000 0.479 10 A N 2.554 125.091 122.820 -0.472 0.000 2.276 10 A HA 0.623 4.944 4.320 0.001 0.000 0.316 10 A C -0.247 177.206 177.584 -0.218 0.000 1.229 10 A CA -0.563 51.109 52.037 -0.607 0.000 0.851 10 A CB 0.127 18.450 19.000 -1.129 0.000 1.165 10 A HN 0.773 nan 8.150 nan 0.000 0.513 11 N N 1.975 120.595 118.700 -0.133 0.000 2.511 11 N HA 0.290 5.031 4.740 0.001 0.000 0.249 11 N C -0.860 174.646 175.510 -0.006 0.000 0.971 11 N CA -0.412 52.599 53.050 -0.066 0.000 0.938 11 N CB 0.420 38.817 38.487 -0.150 0.000 1.131 11 N HN 0.701 nan 8.380 nan 0.000 0.505 12 W N 5.532 126.773 121.300 -0.098 0.000 2.193 12 W HA 0.159 4.819 4.660 0.001 0.000 0.338 12 W C 0.223 176.708 176.519 -0.058 0.000 1.310 12 W CA 0.186 57.495 57.345 -0.060 0.000 1.243 12 W CB 0.478 29.923 29.460 -0.024 0.000 1.165 12 W HN 0.465 nan 8.180 nan 0.000 0.566 16 G N 1.359 110.026 108.800 -0.222 0.000 2.160 16 G HA2 -0.230 3.731 3.960 0.001 0.000 0.244 16 G HA3 -0.230 3.731 3.960 0.001 0.000 0.244 16 G C 0.040 174.850 174.900 -0.148 0.000 1.022 16 G CA 0.225 45.245 45.100 -0.133 0.000 0.741 16 G HN 0.810 nan 8.290 nan 0.000 0.508 17 S N 0.798 116.378 115.700 -0.200 0.000 2.562 17 S HA 0.416 4.887 4.470 0.001 0.000 0.281 17 S C 0.140 174.694 174.600 -0.077 0.000 1.333 17 S CA -0.020 58.088 58.200 -0.153 0.000 1.052 17 S CB 1.257 64.347 63.200 -0.184 0.000 0.884 17 S HN 0.414 nan 8.310 nan 0.000 0.506 18 P HA 0.165 nan 4.420 nan 0.000 0.245 18 P C -0.467 176.815 177.300 -0.030 0.000 1.206 18 P CA 0.317 63.397 63.100 -0.035 0.000 0.781 18 P CB 0.204 31.887 31.700 -0.029 0.000 0.994 19 D N 0.039 120.416 120.400 -0.038 0.000 2.277 19 D HA 0.125 4.765 4.640 0.001 0.000 0.250 19 D C -0.013 176.265 176.300 -0.035 0.000 1.032 19 D CA -0.241 53.736 54.000 -0.038 0.000 0.947 19 D CB 1.551 42.324 40.800 -0.045 0.000 1.159 19 D HN -0.107 nan 8.370 nan 0.000 0.460 20 S N 0.881 116.555 115.700 -0.044 0.000 2.499 20 S HA 0.026 4.496 4.470 0.001 0.000 0.275 20 S C 1.107 175.661 174.600 -0.076 0.000 1.257 20 S CA -0.709 57.462 58.200 -0.050 0.000 1.050 20 S CB 0.513 63.682 63.200 -0.052 0.000 0.937 20 S HN 0.385 nan 8.310 nan 0.000 0.490 21 L N 6.046 127.226 121.223 -0.072 0.000 2.012 21 L HA -0.075 4.266 4.340 0.001 0.000 0.210 21 L C 2.655 179.440 176.870 -0.142 0.000 1.073 21 L CA 2.783 57.564 54.840 -0.097 0.000 0.748 21 L CB -1.441 40.529 42.059 -0.148 0.000 0.891 21 L HN 0.965 nan 8.230 nan 0.000 0.431 22 S N -1.120 114.505 115.700 -0.126 0.000 2.370 22 S HA -0.230 4.241 4.470 0.001 0.000 0.226 22 S C 1.744 176.260 174.600 -0.139 0.000 1.033 22 S CA 1.312 59.441 58.200 -0.119 0.000 1.011 22 S CB -0.856 62.294 63.200 -0.084 0.000 0.852 22 S HN 0.667 nan 8.310 nan 0.000 0.457 23 E N 1.468 121.589 120.200 -0.131 0.000 2.110 23 E HA -0.065 4.285 4.350 0.001 0.000 0.193 23 E C 2.182 178.644 176.600 -0.231 0.000 0.988 23 E CA 1.285 57.600 56.400 -0.141 0.000 0.804 23 E CB -0.466 29.172 29.700 -0.102 0.000 0.745 23 E HN 0.531 nan 8.360 nan 0.000 0.458 24 L N 0.639 121.679 121.223 -0.305 0.000 2.027 24 L HA -0.174 4.167 4.340 0.001 0.000 0.206 24 L C 2.521 178.820 176.870 -0.951 0.000 1.074 24 L CA 0.886 55.370 54.840 -0.594 0.000 0.745 24 L CB -0.371 41.382 42.059 -0.510 0.000 0.898 24 L HN 0.108 nan 8.230 nan 0.000 0.433 25 I N 0.023 120.251 120.570 -0.571 0.000 2.194 25 I HA -0.343 3.828 4.170 0.001 0.000 0.246 25 I C 2.112 178.065 176.117 -0.273 0.000 1.093 25 I CA 1.345 62.417 61.300 -0.379 0.000 1.355 25 I CB -0.438 37.453 38.000 -0.181 0.000 1.046 25 I HN 0.284 nan 8.210 nan 0.000 0.413 26 D N 0.482 120.750 120.400 -0.220 0.000 2.123 26 D HA -0.181 4.460 4.640 0.001 0.000 0.196 26 D C 2.016 178.248 176.300 -0.113 0.000 0.992 26 D CA 1.115 55.034 54.000 -0.134 0.000 0.833 26 D CB -0.358 40.379 40.800 -0.106 0.000 0.954 26 D HN 0.180 nan 8.370 nan 0.000 0.455 27 L N 0.255 121.370 121.223 -0.180 0.000 2.017 27 L HA -0.157 4.184 4.340 0.001 0.000 0.208 27 L C 1.986 178.907 176.870 0.086 0.000 1.073 27 L CA 1.548 56.342 54.840 -0.076 0.000 0.745 27 L CB -0.684 41.304 42.059 -0.117 0.000 0.894 27 L HN -0.118 nan 8.230 nan 0.000 0.432 28 F N 0.116 120.014 119.950 -0.086 0.000 2.134 28 F HA -0.148 4.380 4.527 0.002 0.000 0.299 28 F C 2.449 178.127 175.800 -0.203 0.000 1.097 28 F CA 0.926 58.797 58.000 -0.216 0.000 1.264 28 F CB -1.682 37.020 39.000 -0.497 0.000 1.001 28 F HN 0.241 nan 8.300 nan 0.000 0.479 29 N N 0.054 118.773 118.700 0.031 0.000 2.166 29 N HA -0.135 4.606 4.740 0.001 0.000 0.186 29 N C 1.781 177.371 175.510 0.134 0.000 1.019 29 N CA 1.408 54.507 53.050 0.083 0.000 0.856 29 N CB -0.633 37.852 38.487 -0.003 0.000 0.993 29 N HN 0.130 nan 8.380 nan 0.000 0.426 30 S N -0.401 115.355 115.700 0.093 0.000 2.561 30 S HA 0.033 4.504 4.470 0.001 0.000 0.225 30 S C 0.613 175.287 174.600 0.123 0.000 0.977 30 S CA 0.341 58.589 58.200 0.080 0.000 0.926 30 S CB 0.065 63.291 63.200 0.044 0.000 0.769 30 S HN 0.232 nan 8.310 nan 0.000 0.533 31 T N 2.822 117.495 114.554 0.198 0.000 2.780 31 T HA 0.243 4.594 4.350 0.001 0.000 0.294 31 T C 0.083 174.936 174.700 0.255 0.000 0.949 31 T CA -0.082 62.135 62.100 0.195 0.000 1.074 31 T CB 1.060 70.040 68.868 0.185 0.000 0.910 31 T HN -0.022 nan 8.240 nan 0.000 0.501 32 S N 3.581 119.381 115.700 0.166 0.000 2.439 32 S HA 0.422 4.893 4.470 0.001 0.000 0.282 32 S C -0.005 174.687 174.600 0.154 0.000 1.170 32 S CA -0.529 57.766 58.200 0.158 0.000 1.054 32 S CB -0.171 63.084 63.200 0.091 0.000 0.956 32 S HN 0.479 nan 8.310 nan 0.000 0.490 33 I N 3.718 124.404 120.570 0.194 0.000 2.447 33 I HA 0.389 4.560 4.170 0.001 0.000 0.287 33 I C 0.269 176.458 176.117 0.119 0.000 1.023 33 I CA -0.472 60.909 61.300 0.136 0.000 1.083 33 I CB 1.701 39.737 38.000 0.060 0.000 1.245 33 I HN 0.504 nan 8.210 nan 0.000 0.434 34 N N 3.295 122.081 118.700 0.143 0.000 2.181 34 N HA 0.058 4.799 4.740 0.001 0.000 0.207 34 N C -0.036 175.558 175.510 0.140 0.000 1.182 34 N CA 0.044 53.164 53.050 0.117 0.000 0.893 34 N CB 0.544 39.089 38.487 0.096 0.000 1.032 34 N HN 0.644 nan 8.380 nan 0.000 0.513 35 H N -0.676 118.388 119.070 -0.010 0.000 2.595 35 H HA 0.333 4.889 4.556 0.001 0.000 0.346 35 H C -0.880 174.434 175.328 -0.023 0.000 1.181 35 H CA -0.481 55.558 56.048 -0.017 0.000 1.242 35 H CB 0.897 30.640 29.762 -0.031 0.000 1.652 35 H HN -0.245 nan 8.280 nan 0.000 0.548 36 D N 1.229 121.584 120.400 -0.074 0.000 2.348 36 D HA 0.237 4.878 4.640 0.001 0.000 0.259 36 D C -0.898 175.257 176.300 -0.242 0.000 1.296 36 D CA 0.067 53.989 54.000 -0.130 0.000 0.931 36 D CB -0.250 40.539 40.800 -0.018 0.000 1.067 36 D HN 0.367 nan 8.370 nan 0.000 0.503 37 V N 3.968 123.658 119.914 -0.373 0.000 2.808 37 V HA 0.328 4.449 4.120 0.001 0.000 0.308 37 V C -1.198 174.728 176.094 -0.280 0.000 1.099 37 V CA -0.838 61.265 62.300 -0.328 0.000 0.920 37 V CB 2.153 33.694 31.823 -0.471 0.000 1.014 37 V HN 0.449 nan 8.190 nan 0.000 0.425 38 Q N 5.088 124.763 119.800 -0.207 0.000 2.337 38 Q HA 0.432 4.773 4.340 0.001 0.000 0.255 38 Q C -0.811 174.952 176.000 -0.396 0.000 0.997 38 Q CA 0.077 55.724 55.803 -0.259 0.000 0.925 38 Q CB 0.508 29.147 28.738 -0.164 0.000 1.212 38 Q HN 0.886 nan 8.270 nan 0.000 0.436 39 C N 3.907 122.859 119.300 -0.580 0.000 2.350 39 C HA 0.722 5.183 4.460 0.001 0.000 0.348 39 C C -0.332 174.274 174.990 -0.641 0.000 1.260 39 C CA -0.896 57.646 59.018 -0.794 0.000 1.966 39 C CB 0.368 27.066 27.740 -1.738 0.000 2.380 39 C HN 0.640 nan 8.230 nan 0.000 0.535 40 V N 3.873 123.543 119.914 -0.406 0.000 2.540 40 V HA 0.472 4.593 4.120 0.001 0.000 0.302 40 V C -0.371 175.662 176.094 -0.101 0.000 1.035 40 V CA -0.461 61.654 62.300 -0.309 0.000 0.873 40 V CB 1.818 33.399 31.823 -0.403 0.000 0.992 40 V HN 0.662 nan 8.190 nan 0.000 0.428 41 V N 4.021 123.946 119.914 0.018 0.000 2.313 41 V HA 0.648 4.769 4.120 0.001 0.000 0.278 41 V C 0.508 176.627 176.094 0.042 0.000 1.017 41 V CA -0.504 61.830 62.300 0.055 0.000 0.823 41 V CB 1.370 33.298 31.823 0.175 0.000 1.010 41 V HN 0.980 nan 8.190 nan 0.000 0.443 42 A N 3.910 126.747 122.820 0.028 0.000 2.276 42 A HA 0.738 5.059 4.320 0.001 0.000 0.300 42 A C 0.171 177.808 177.584 0.089 0.000 1.235 42 A CA -0.139 51.935 52.037 0.062 0.000 0.867 42 A CB 0.919 19.951 19.000 0.053 0.000 1.137 42 A HN 0.689 nan 8.150 nan 0.000 0.527 43 S N 1.241 116.972 115.700 0.051 0.000 2.526 43 S HA 0.595 5.066 4.470 0.001 0.000 0.293 43 S C 0.191 174.726 174.600 -0.107 0.000 1.092 43 S CA -0.275 57.896 58.200 -0.048 0.000 0.980 43 S CB 1.367 64.517 63.200 -0.083 0.000 1.048 43 S HN 0.947 nan 8.310 nan 0.000 0.483 44 T N 2.543 116.900 114.554 -0.327 0.000 2.855 44 T HA 0.146 4.497 4.350 0.001 0.000 0.314 44 T C 1.228 175.792 174.700 -0.227 0.000 1.077 44 T CA 0.033 61.955 62.100 -0.296 0.000 1.095 44 T CB -0.081 68.395 68.868 -0.652 0.000 0.987 44 T HN 0.577 nan 8.240 nan 0.000 0.546 45 F N 3.646 123.454 119.950 -0.237 0.000 2.120 45 F HA -0.065 4.463 4.527 0.001 0.000 0.300 45 F C 2.169 177.817 175.800 -0.253 0.000 1.095 45 F CA 1.768 59.645 58.000 -0.204 0.000 1.249 45 F CB -0.406 38.494 39.000 -0.167 0.000 0.995 45 F HN 0.385 nan 8.300 nan 0.000 0.480 46 V N -0.348 119.384 119.914 -0.304 0.000 3.141 46 V HA -0.192 3.929 4.120 0.001 0.000 0.265 46 V C 1.542 177.299 176.094 -0.562 0.000 1.126 46 V CA 1.572 63.603 62.300 -0.448 0.000 1.141 46 V CB -0.827 30.779 31.823 -0.362 0.000 0.743 46 V HN 0.411 nan 8.190 nan 0.000 0.492 47 H N -1.294 117.558 119.070 -0.363 0.000 2.586 47 H HA 0.269 4.826 4.556 0.001 0.000 0.273 47 H C 1.978 177.151 175.328 -0.259 0.000 0.997 47 H CA 0.039 55.893 56.048 -0.322 0.000 1.177 47 H CB 0.436 29.936 29.762 -0.437 0.000 1.471 47 H HN 0.365 nan 8.280 nan 0.000 0.538 48 L N 0.318 121.413 121.223 -0.215 0.000 2.012 48 L HA -0.184 4.157 4.340 0.001 0.000 0.210 48 L C 2.709 179.590 176.870 0.019 0.000 1.073 48 L CA 1.326 56.091 54.840 -0.125 0.000 0.748 48 L CB -0.347 41.568 42.059 -0.239 0.000 0.891 48 L HN 0.233 nan 8.230 nan 0.000 0.431 49 A N -0.640 122.157 122.820 -0.038 0.000 1.883 49 A HA -0.278 4.042 4.320 0.001 0.000 0.217 49 A C 2.324 179.952 177.584 0.072 0.000 1.186 49 A CA 1.959 54.069 52.037 0.121 0.000 0.624 49 A CB -0.579 18.433 19.000 0.020 0.000 0.822 49 A HN 0.382 nan 8.150 nan 0.000 0.444 50 M N -0.114 119.495 119.600 0.016 0.000 2.086 50 M HA -0.132 4.348 4.480 0.001 0.000 0.261 50 M C 2.032 178.329 176.300 -0.004 0.000 1.067 50 M CA 2.469 57.772 55.300 0.005 0.000 1.116 50 M CB -1.196 31.408 32.600 0.006 0.000 1.348 50 M HN 0.469 nan 8.290 nan 0.000 0.407 51 T N 0.529 115.080 114.554 -0.004 0.000 2.746 51 T HA -0.176 4.175 4.350 0.001 0.000 0.267 51 T C 1.823 176.529 174.700 0.009 0.000 1.039 51 T CA 1.672 63.768 62.100 -0.007 0.000 1.142 51 T CB -0.251 68.612 68.868 -0.008 0.000 0.866 51 T HN 0.429 nan 8.240 nan 0.000 0.444 52 K N 0.880 121.298 120.400 0.029 0.000 2.009 52 K HA -0.160 4.161 4.320 0.001 0.000 0.210 52 K C 2.392 178.974 176.600 -0.030 0.000 1.049 52 K CA 1.345 57.632 56.287 -0.001 0.000 0.929 52 K CB -0.084 32.403 32.500 -0.021 0.000 0.714 52 K HN 0.186 nan 8.250 nan 0.000 0.440 53 E N 0.450 120.637 120.200 -0.021 0.000 2.152 53 E HA -0.130 4.220 4.350 0.001 0.000 0.192 53 E C 2.053 178.636 176.600 -0.028 0.000 0.983 53 E CA 0.965 57.347 56.400 -0.031 0.000 0.818 53 E CB 0.209 29.898 29.700 -0.019 0.000 0.758 53 E HN 0.306 nan 8.360 nan 0.000 0.467 54 R N -0.253 120.232 120.500 -0.026 0.000 2.140 54 R HA 0.046 4.387 4.340 0.001 0.000 0.213 54 R C 0.748 177.026 176.300 -0.036 0.000 1.059 54 R CA -0.153 55.926 56.100 -0.034 0.000 1.000 54 R CB 0.029 30.303 30.300 -0.043 0.000 0.910 54 R HN -0.019 nan 8.270 nan 0.000 0.455 55 L N 1.549 122.756 121.223 -0.026 0.000 2.361 55 L HA 0.042 4.383 4.340 0.001 0.000 0.278 55 L C 0.633 177.501 176.870 -0.002 0.000 1.113 55 L CA 0.574 55.400 54.840 -0.023 0.000 0.849 55 L CB 1.372 43.433 42.059 0.003 0.000 1.155 55 L HN 0.020 nan 8.230 nan 0.000 0.452 56 S N 2.233 117.933 115.700 0.001 0.000 2.787 56 S HA 0.139 4.610 4.470 0.001 0.000 0.255 56 S C 0.559 175.189 174.600 0.050 0.000 1.051 56 S CA -0.322 57.887 58.200 0.016 0.000 1.124 56 S CB -0.483 62.709 63.200 -0.013 0.000 1.104 56 S HN 0.740 nan 8.310 nan 0.000 0.623 57 H N 3.791 122.853 119.070 -0.013 0.000 3.004 57 H HA 0.199 4.756 4.556 0.001 0.000 0.316 57 H C -1.864 173.549 175.328 0.142 0.000 1.014 57 H CA -0.625 55.458 56.048 0.058 0.000 1.454 57 H CB 1.307 31.085 29.762 0.026 0.000 1.472 57 H HN 0.109 nan 8.280 nan 0.000 0.571 58 P HA -0.121 nan 4.420 nan 0.000 0.218 58 P C 0.691 178.126 177.300 0.225 0.000 1.146 58 P CA 1.531 64.709 63.100 0.130 0.000 0.813 58 P CB 0.268 31.981 31.700 0.021 0.000 0.778 59 K N -2.127 118.548 120.400 0.458 0.000 2.404 59 K HA 0.125 4.445 4.320 0.001 0.000 0.194 59 K C -0.004 176.567 176.600 -0.049 0.000 1.023 59 K CA 0.095 56.481 56.287 0.164 0.000 1.094 59 K CB 0.035 32.572 32.500 0.061 0.000 0.841 59 K HN 0.179 nan 8.250 nan 0.000 0.523 60 F N 0.962 120.921 119.950 0.016 0.000 2.480 60 F HA 0.256 4.784 4.527 0.002 0.000 0.329 60 F C 0.229 175.982 175.800 -0.078 0.000 1.091 60 F CA -1.271 56.691 58.000 -0.064 0.000 0.972 60 F CB 1.512 40.504 39.000 -0.013 0.000 1.150 60 F HN -0.296 nan 8.300 nan 0.000 0.467 61 V N 0.916 120.807 119.914 -0.037 0.000 3.001 61 V HA 0.669 4.790 4.120 0.001 0.000 0.314 61 V C -0.546 175.518 176.094 -0.050 0.000 1.099 61 V CA -1.104 61.142 62.300 -0.089 0.000 0.989 61 V CB 2.012 33.652 31.823 -0.305 0.000 1.040 61 V HN 0.605 nan 8.190 nan 0.000 0.434 62 I N 2.303 122.883 120.570 0.018 0.000 2.440 62 I HA 0.762 4.932 4.170 0.001 0.000 0.294 62 I C 0.503 176.691 176.117 0.118 0.000 0.995 62 I CA -0.114 61.226 61.300 0.067 0.000 1.306 62 I CB 1.618 39.671 38.000 0.089 0.000 1.407 62 I HN 1.030 nan 8.210 nan 0.000 0.501 63 A N 4.669 127.567 122.820 0.130 0.000 2.386 63 A HA 0.899 5.220 4.320 0.001 0.000 0.311 63 A C -0.417 177.272 177.584 0.175 0.000 1.068 63 A CA -0.540 51.629 52.037 0.220 0.000 0.743 63 A CB 1.378 20.509 19.000 0.218 0.000 1.258 63 A HN 0.772 nan 8.150 nan 0.000 0.429 64 A N 1.010 123.956 122.820 0.210 0.000 2.240 64 A HA 0.735 5.056 4.320 0.001 0.000 0.292 64 A C -0.084 177.554 177.584 0.090 0.000 1.121 64 A CA -0.361 51.761 52.037 0.141 0.000 0.851 64 A CB 0.497 19.595 19.000 0.162 0.000 1.167 64 A HN 0.824 nan 8.150 nan 0.000 0.503 65 Q N -0.122 119.707 119.800 0.047 0.000 2.305 65 Q HA 0.367 4.708 4.340 0.001 0.000 0.271 65 Q C -0.733 175.245 176.000 -0.036 0.000 1.046 65 Q CA -0.887 54.924 55.803 0.013 0.000 0.798 65 Q CB 1.724 30.478 28.738 0.027 0.000 1.286 65 Q HN 0.776 nan 8.270 nan 0.000 0.435 66 N N -1.000 117.658 118.700 -0.070 0.000 2.955 66 N HA -0.191 4.550 4.740 0.001 0.000 0.230 66 N C -0.299 175.130 175.510 -0.137 0.000 0.891 66 N CA 1.242 54.225 53.050 -0.112 0.000 1.002 66 N CB -1.164 37.236 38.487 -0.145 0.000 1.063 66 N HN 0.743 nan 8.380 nan 0.000 0.601 67 A N 0.535 123.273 122.820 -0.136 0.000 2.565 67 A HA 0.455 4.776 4.320 0.001 0.000 0.237 67 A C 1.434 178.916 177.584 -0.171 0.000 1.053 67 A CA 1.299 53.242 52.037 -0.157 0.000 0.755 67 A CB 0.071 18.976 19.000 -0.159 0.000 0.980 67 A HN 0.514 nan 8.150 nan 0.000 0.506 68 G N 1.280 109.991 108.800 -0.149 0.000 3.581 68 G HA2 0.081 4.042 3.960 0.001 0.000 0.248 68 G HA3 0.081 4.042 3.960 0.001 0.000 0.248 68 G C 0.295 175.130 174.900 -0.109 0.000 1.037 68 G CA -0.106 44.916 45.100 -0.130 0.000 0.902 68 G HN 0.752 nan 8.290 nan 0.000 0.512 69 N N 1.066 119.703 118.700 -0.106 0.000 2.438 69 N HA 0.410 5.151 4.740 0.001 0.000 0.282 69 N C 1.407 176.876 175.510 -0.068 0.000 1.037 69 N CA 0.252 53.253 53.050 -0.081 0.000 0.942 69 N CB 1.950 40.386 38.487 -0.084 0.000 1.136 69 N HN -0.055 nan 8.380 nan 0.000 0.481 70 A N 3.632 126.423 122.820 -0.047 0.000 1.933 70 A HA -0.155 4.166 4.320 0.001 0.000 0.218 70 A C 1.463 179.045 177.584 -0.003 0.000 1.175 70 A CA 1.399 53.422 52.037 -0.025 0.000 0.628 70 A CB -0.211 18.779 19.000 -0.016 0.000 0.814 70 A HN 0.765 nan 8.150 nan 0.000 0.444 71 D N 0.368 120.762 120.400 -0.010 0.000 2.117 71 D HA 0.060 4.701 4.640 0.001 0.000 0.197 71 D C 1.413 177.718 176.300 0.009 0.000 0.987 71 D CA 1.249 55.250 54.000 0.001 0.000 0.829 71 D CB -0.541 40.252 40.800 -0.011 0.000 0.961 71 D HN 0.480 nan 8.370 nan 0.000 0.460 81 A N -0.141 122.777 122.820 0.163 0.000 1.908 81 A HA -0.216 4.105 4.320 0.001 0.000 0.218 81 A C 2.274 179.943 177.584 0.142 0.000 1.181 81 A CA 2.574 54.699 52.037 0.146 0.000 0.627 81 A CB -0.634 18.417 19.000 0.085 0.000 0.818 81 A HN 0.352 nan 8.150 nan 0.000 0.445 82 S N -0.512 115.261 115.700 0.122 0.000 2.359 82 S HA -0.157 4.314 4.470 0.001 0.000 0.224 82 S C 1.922 176.629 174.600 0.179 0.000 1.035 82 S CA 1.659 59.932 58.200 0.121 0.000 1.018 82 S CB -0.522 62.730 63.200 0.085 0.000 0.876 82 S HN 0.484 nan 8.310 nan 0.000 0.448 83 L N 1.104 122.467 121.223 0.234 0.000 2.012 83 L HA -0.152 4.189 4.340 0.001 0.000 0.210 83 L C 2.783 179.826 176.870 0.289 0.000 1.073 83 L CA 1.301 56.333 54.840 0.319 0.000 0.748 83 L CB -0.501 41.818 42.059 0.433 0.000 0.891 83 L HN 0.177 nan 8.230 nan 0.000 0.431 84 K N 0.036 120.568 120.400 0.219 0.000 2.044 84 K HA -0.220 4.101 4.320 0.001 0.000 0.210 84 K C 1.769 178.391 176.600 0.038 0.000 1.049 84 K CA 1.698 57.979 56.287 -0.010 0.000 0.927 84 K CB -0.641 31.837 32.500 -0.037 0.000 0.713 84 K HN 0.291 nan 8.250 nan 0.000 0.443 85 D N -0.204 120.255 120.400 0.097 0.000 2.182 85 D HA -0.148 4.493 4.640 0.001 0.000 0.201 85 D C 1.575 177.960 176.300 0.142 0.000 0.986 85 D CA 0.675 54.735 54.000 0.099 0.000 0.847 85 D CB -0.234 40.631 40.800 0.109 0.000 0.942 85 D HN 0.109 nan 8.370 nan 0.000 0.467 86 F N -0.112 119.850 119.950 0.021 0.000 2.661 86 F HA 0.181 4.709 4.527 0.001 0.000 0.298 86 F C 1.644 177.446 175.800 0.004 0.000 1.137 86 F CA 1.094 59.102 58.000 0.013 0.000 1.454 86 F CB 0.343 39.357 39.000 0.024 0.000 1.103 86 F HN 0.081 nan 8.300 nan 0.000 0.577 87 G N 0.384 109.197 108.800 0.022 0.000 2.144 87 G HA2 -0.200 3.760 3.960 0.001 0.000 0.218 87 G HA3 -0.200 3.760 3.960 0.001 0.000 0.218 87 G C -0.254 174.652 174.900 0.011 0.000 0.988 87 G CA 0.090 45.159 45.100 -0.052 0.000 0.659 87 G HN 0.229 nan 8.290 nan 0.000 0.522 88 V N 0.582 120.560 119.914 0.105 0.000 2.406 88 V HA 0.408 4.529 4.120 0.001 0.000 0.272 88 V C 0.881 176.956 176.094 -0.030 0.000 1.043 88 V CA 0.372 62.763 62.300 0.153 0.000 0.915 88 V CB 1.253 33.255 31.823 0.298 0.000 0.988 88 V HN 0.389 nan 8.190 nan 0.000 0.466 89 N N 2.481 121.185 118.700 0.007 0.000 2.171 89 N HA 0.204 4.945 4.740 0.001 0.000 0.212 89 N C -0.682 174.837 175.510 0.015 0.000 1.184 89 N CA -0.205 52.712 53.050 -0.223 0.000 0.888 89 N CB 0.583 39.044 38.487 -0.043 0.000 1.038 89 N HN 0.617 nan 8.380 nan 0.000 0.517 90 W N 0.909 122.299 121.300 0.151 0.000 2.864 90 W HA 0.664 5.326 4.660 0.003 0.000 0.343 90 W C -0.746 175.977 176.519 0.339 0.000 1.109 90 W CA -0.704 56.789 57.345 0.247 0.000 1.192 90 W CB 1.262 30.797 29.460 0.125 0.000 1.426 90 W HN -0.307 nan 8.180 nan 0.000 0.529 91 I N 1.579 122.410 120.570 0.435 0.000 2.775 91 I HA 0.537 4.707 4.170 0.001 0.000 0.295 91 I C -1.592 174.614 176.117 0.150 0.000 1.287 91 I CA -0.997 60.429 61.300 0.209 0.000 1.029 91 I CB 1.685 39.658 38.000 -0.044 0.000 1.282 91 I HN 0.076 nan 8.210 nan 0.000 0.426 92 V N 7.365 127.341 119.914 0.102 0.000 2.435 92 V HA 0.547 4.668 4.120 0.001 0.000 0.290 92 V C -0.221 175.887 176.094 0.024 0.000 1.030 92 V CA -0.379 61.966 62.300 0.076 0.000 0.881 92 V CB 1.405 33.269 31.823 0.068 0.000 0.983 92 V HN 0.480 nan 8.190 nan 0.000 0.445 93 L N 2.846 124.080 121.223 0.017 0.000 2.371 93 L HA 0.777 5.117 4.340 0.001 0.000 0.262 93 L C 1.077 177.956 176.870 0.016 0.000 1.006 93 L CA -0.476 54.358 54.840 -0.010 0.000 0.818 93 L CB 1.969 43.997 42.059 -0.052 0.000 1.354 93 L HN 0.807 nan 8.230 nan 0.000 0.415 94 G N -0.114 108.689 108.800 0.005 0.000 2.203 94 G HA2 -0.279 3.681 3.960 0.001 0.000 0.263 94 G HA3 -0.279 3.681 3.960 0.001 0.000 0.263 94 G C 0.345 175.272 174.900 0.045 0.000 1.012 94 G CA 0.377 45.485 45.100 0.014 0.000 0.749 94 G HN 0.809 nan 8.290 nan 0.000 0.512 95 H N 0.837 119.896 119.070 -0.020 0.000 2.852 95 H HA 0.219 4.775 4.556 0.001 0.000 0.362 95 H C 2.230 177.560 175.328 0.004 0.000 1.122 95 H CA 1.001 57.044 56.048 -0.008 0.000 1.419 95 H CB 0.826 30.586 29.762 -0.003 0.000 1.401 95 H HN 0.391 nan 8.280 nan 0.000 0.609 96 S N 2.961 118.394 115.700 -0.445 0.000 2.380 96 S HA -0.321 4.150 4.470 0.001 0.000 0.229 96 S C 1.793 176.355 174.600 -0.063 0.000 1.050 96 S CA 1.663 59.788 58.200 -0.126 0.000 1.100 96 S CB -0.460 62.698 63.200 -0.071 0.000 0.984 96 S HN 0.864 nan 8.310 nan 0.000 0.434 97 E N 2.379 122.460 120.200 -0.198 0.000 2.160 97 E HA -0.221 4.130 4.350 0.001 0.000 0.195 97 E C 1.939 178.356 176.600 -0.306 0.000 0.991 97 E CA 0.985 56.933 56.400 -0.754 0.000 0.810 97 E CB -0.517 28.885 29.700 -0.495 0.000 0.742 97 E HN 0.413 nan 8.360 nan 0.000 0.466 98 R N 0.980 121.467 120.500 -0.022 0.000 2.117 98 R HA -0.054 4.287 4.340 0.001 0.000 0.243 98 R C 2.523 178.846 176.300 0.038 0.000 1.143 98 R CA 1.665 57.801 56.100 0.061 0.000 0.968 98 R CB -0.684 29.608 30.300 -0.014 0.000 0.863 98 R HN 0.372 nan 8.270 nan 0.000 0.444 99 R N -0.295 120.198 120.500 -0.010 0.000 2.055 99 R HA -0.021 4.320 4.340 0.001 0.000 0.226 99 R C 2.323 178.678 176.300 0.091 0.000 1.135 99 R CA 1.393 57.517 56.100 0.041 0.000 0.959 99 R CB -0.360 29.980 30.300 0.067 0.000 0.854 99 R HN 0.460 nan 8.270 nan 0.000 0.431 100 W N -0.447 120.902 121.300 0.081 0.000 2.863 100 W HA 0.041 4.701 4.660 0.001 0.000 0.258 100 W C 0.892 177.460 176.519 0.081 0.000 1.298 100 W CA 0.097 57.481 57.345 0.065 0.000 1.451 100 W CB -0.264 29.228 29.460 0.052 0.000 1.107 100 W HN 0.060 nan 8.180 nan 0.000 0.641 101 Y N 0.016 120.049 120.300 -0.445 0.000 2.576 101 Y HA 0.122 4.673 4.550 0.001 0.000 0.282 101 Y C 1.913 177.588 175.900 -0.376 0.000 1.139 101 Y CA 0.974 58.761 58.100 -0.522 0.000 1.265 101 Y CB -0.874 36.917 38.460 -1.114 0.000 1.376 101 Y HN -0.242 nan 8.280 nan 0.000 0.511 102 Y N 0.401 120.598 120.300 -0.173 0.000 2.544 102 Y HA 0.252 4.803 4.550 0.001 0.000 0.286 102 Y C 1.857 177.677 175.900 -0.134 0.000 1.141 102 Y CA 0.741 58.754 58.100 -0.144 0.000 1.299 102 Y CB 0.025 38.456 38.460 -0.047 0.000 1.030 102 Y HN 0.322 nan 8.280 nan 0.000 0.543 103 G N 0.783 109.586 108.800 0.005 0.000 2.147 103 G HA2 -0.293 3.668 3.960 0.001 0.000 0.244 103 G HA3 -0.293 3.668 3.960 0.001 0.000 0.244 103 G C -0.216 174.694 174.900 0.017 0.000 1.005 103 G CA -0.129 44.971 45.100 -0.001 0.000 0.713 103 G HN 0.429 nan 8.290 nan 0.000 0.515 104 E N 1.944 122.163 120.200 0.031 0.000 2.220 104 E HA 0.325 4.676 4.350 0.001 0.000 0.272 104 E C 1.343 177.950 176.600 0.011 0.000 1.099 104 E CA 0.509 56.916 56.400 0.011 0.000 0.907 104 E CB 0.406 30.105 29.700 -0.002 0.000 1.022 104 E HN 0.541 nan 8.360 nan 0.000 0.428 105 T N 1.071 115.628 114.554 0.005 0.000 2.788 105 T HA 0.060 4.410 4.350 0.001 0.000 0.287 105 T C 1.233 175.934 174.700 0.002 0.000 1.007 105 T CA -0.794 61.310 62.100 0.008 0.000 1.005 105 T CB 0.742 69.613 68.868 0.005 0.000 1.012 105 T HN 0.237 nan 8.240 nan 0.000 0.530 106 N N 0.862 119.564 118.700 0.004 0.000 2.069 106 N HA -0.202 4.539 4.740 0.001 0.000 0.196 106 N C 1.754 177.260 175.510 -0.006 0.000 1.024 106 N CA 1.955 55.004 53.050 -0.002 0.000 0.869 106 N CB -0.600 37.886 38.487 -0.001 0.000 1.035 106 N HN 0.920 nan 8.380 nan 0.000 0.434 107 E N 0.623 120.822 120.200 -0.003 0.000 2.085 107 E HA -0.153 4.198 4.350 0.001 0.000 0.194 107 E C 2.057 178.648 176.600 -0.014 0.000 0.994 107 E CA 0.885 57.283 56.400 -0.004 0.000 0.801 107 E CB -0.180 29.520 29.700 -0.000 0.000 0.743 107 E HN 0.346 nan 8.360 nan 0.000 0.453 108 I N 0.635 121.195 120.570 -0.016 0.000 2.202 108 I HA -0.242 3.929 4.170 0.001 0.000 0.242 108 I C 2.502 178.597 176.117 -0.036 0.000 1.091 108 I CA 0.680 61.965 61.300 -0.026 0.000 1.368 108 I CB -0.073 37.913 38.000 -0.023 0.000 1.058 108 I HN 0.037 nan 8.210 nan 0.000 0.410 109 V N 1.052 120.947 119.914 -0.032 0.000 2.282 109 V HA -0.362 3.759 4.120 0.001 0.000 0.249 109 V C 2.698 178.762 176.094 -0.049 0.000 1.057 109 V CA 2.135 64.411 62.300 -0.040 0.000 1.032 109 V CB -1.228 30.578 31.823 -0.029 0.000 0.645 109 V HN 0.526 nan 8.190 nan 0.000 0.447 110 A N -0.206 122.591 122.820 -0.039 0.000 1.940 110 A HA -0.265 4.056 4.320 0.001 0.000 0.219 110 A C 1.983 179.537 177.584 -0.050 0.000 1.176 110 A CA 2.128 54.140 52.037 -0.041 0.000 0.631 110 A CB -0.625 18.364 19.000 -0.018 0.000 0.814 110 A HN 0.553 nan 8.150 nan 0.000 0.446 111 D N -0.372 120.002 120.400 -0.044 0.000 2.144 111 D HA -0.077 4.563 4.640 0.001 0.000 0.200 111 D C 1.937 178.198 176.300 -0.066 0.000 0.978 111 D CA 1.163 55.135 54.000 -0.047 0.000 0.833 111 D CB -0.219 40.558 40.800 -0.038 0.000 0.961 111 D HN 0.483 nan 8.370 nan 0.000 0.470 112 K N 0.295 120.650 120.400 -0.076 0.000 2.097 112 K HA -0.049 4.272 4.320 0.001 0.000 0.205 112 K C 2.118 178.646 176.600 -0.119 0.000 1.050 112 K CA 0.469 56.695 56.287 -0.102 0.000 0.938 112 K CB 0.014 32.451 32.500 -0.104 0.000 0.718 112 K HN 0.002 nan 8.250 nan 0.000 0.442 113 V N 1.401 121.249 119.914 -0.109 0.000 2.343 113 V HA -0.257 3.863 4.120 0.001 0.000 0.247 113 V C 2.356 178.373 176.094 -0.128 0.000 1.051 113 V CA 2.071 64.293 62.300 -0.129 0.000 1.036 113 V CB -0.613 31.126 31.823 -0.140 0.000 0.654 113 V HN 0.350 nan 8.190 nan 0.000 0.451 114 A N -0.049 122.708 122.820 -0.104 0.000 1.902 114 A HA -0.099 4.222 4.320 0.001 0.000 0.217 114 A C 2.427 179.970 177.584 -0.068 0.000 1.181 114 A CA 2.046 54.033 52.037 -0.084 0.000 0.623 114 A CB -0.809 18.157 19.000 -0.058 0.000 0.818 114 A HN 0.562 nan 8.150 nan 0.000 0.443 115 A N -0.174 122.602 122.820 -0.073 0.000 1.902 115 A HA 0.153 4.474 4.320 0.001 0.000 0.217 115 A C 2.493 180.032 177.584 -0.074 0.000 1.181 115 A CA 2.141 54.138 52.037 -0.067 0.000 0.623 115 A CB -0.964 17.988 19.000 -0.081 0.000 0.818 115 A HN 1.029 nan 8.150 nan 0.000 0.443 116 A N -0.634 122.107 122.820 -0.133 0.000 1.898 116 A HA 0.045 4.366 4.320 0.001 0.000 0.216 116 A C 2.223 179.828 177.584 0.034 0.000 1.181 116 A CA 1.660 53.593 52.037 -0.173 0.000 0.620 116 A CB -0.913 17.883 19.000 -0.340 0.000 0.819 116 A HN 0.372 nan 8.150 nan 0.000 0.442 117 V N 0.039 119.938 119.914 -0.023 0.000 2.295 117 V HA -0.270 3.851 4.120 0.001 0.000 0.246 117 V C 3.053 179.157 176.094 0.017 0.000 1.049 117 V CA 1.963 64.253 62.300 -0.016 0.000 1.024 117 V CB -1.262 30.508 31.823 -0.089 0.000 0.648 117 V HN 0.606 nan 8.190 nan 0.000 0.447 118 A N -0.920 121.904 122.820 0.008 0.000 1.978 118 A HA -0.216 4.105 4.320 0.001 0.000 0.220 118 A C 2.387 180.001 177.584 0.051 0.000 1.170 118 A CA 2.086 54.133 52.037 0.017 0.000 0.636 118 A CB -0.548 18.454 19.000 0.004 0.000 0.810 118 A HN 0.484 nan 8.150 nan 0.000 0.448 119 S N -1.742 114.024 115.700 0.111 0.000 2.631 119 S HA 0.350 4.820 4.470 0.001 0.000 0.217 119 S C 1.203 175.909 174.600 0.176 0.000 0.958 119 S CA 1.139 59.449 58.200 0.183 0.000 0.920 119 S CB -0.524 62.849 63.200 0.287 0.000 0.776 119 S HN 1.775 nan 8.310 nan 0.000 0.517 120 G N 0.349 109.209 108.800 0.101 0.000 2.141 120 G HA2 -0.213 3.748 3.960 0.001 0.000 0.231 120 G HA3 -0.213 3.748 3.960 0.001 0.000 0.231 120 G C -0.092 174.724 174.900 -0.140 0.000 0.984 120 G CA -0.197 44.879 45.100 -0.039 0.000 0.660 120 G HN 0.438 nan 8.290 nan 0.000 0.525 121 F N 0.934 120.823 119.950 -0.102 0.000 2.375 121 F HA 0.691 5.218 4.527 0.001 0.000 0.333 121 F C 1.197 176.828 175.800 -0.282 0.000 1.104 121 F CA -0.650 57.258 58.000 -0.153 0.000 1.149 121 F CB 0.832 39.769 39.000 -0.105 0.000 1.190 121 F HN -0.084 nan 8.300 nan 0.000 0.533 122 M N 2.984 122.379 119.600 -0.341 0.000 2.216 122 M HA 0.323 4.804 4.480 0.001 0.000 0.356 122 M C -0.819 175.244 176.300 -0.395 0.000 1.205 122 M CA -0.402 54.486 55.300 -0.686 0.000 1.122 122 M CB 1.105 32.616 32.600 -1.816 0.000 1.571 122 M HN 0.167 nan 8.290 nan 0.000 0.464 123 V N 5.376 125.121 119.914 -0.282 0.000 2.444 123 V HA 0.444 4.565 4.120 0.001 0.000 0.294 123 V C -0.113 175.961 176.094 -0.034 0.000 1.022 123 V CA -0.650 61.589 62.300 -0.102 0.000 0.850 123 V CB 1.841 33.593 31.823 -0.117 0.000 0.992 123 V HN 0.689 nan 8.190 nan 0.000 0.426 124 I N 4.541 125.165 120.570 0.090 0.000 2.301 124 I HA 0.586 4.756 4.170 0.001 0.000 0.292 124 I C 0.607 176.759 176.117 0.059 0.000 1.046 124 I CA 0.020 61.390 61.300 0.115 0.000 1.282 124 I CB 1.180 39.300 38.000 0.200 0.000 1.409 124 I HN 0.681 nan 8.210 nan 0.000 0.484 125 A N 6.449 129.286 122.820 0.029 0.000 2.271 125 A HA 0.574 4.895 4.320 0.001 0.000 0.317 125 A C -0.472 177.130 177.584 0.031 0.000 1.245 125 A CA -0.439 51.602 52.037 0.007 0.000 0.857 125 A CB 0.522 19.497 19.000 -0.043 0.000 1.175 125 A HN 0.779 nan 8.150 nan 0.000 0.512 126 C N 3.478 122.800 119.300 0.036 0.000 2.388 126 C HA 0.717 5.177 4.460 0.001 0.000 0.362 126 C C 0.486 175.478 174.990 0.005 0.000 1.266 126 C CA -0.418 58.618 59.018 0.029 0.000 2.028 126 C CB -1.019 26.750 27.740 0.047 0.000 2.440 126 C HN 0.752 nan 8.230 nan 0.000 0.547 127 I N 0.521 121.095 120.570 0.007 0.000 3.074 127 I HA 1.032 5.203 4.170 0.001 0.000 0.310 127 I C -0.177 175.946 176.117 0.011 0.000 1.153 127 I CA -0.532 60.780 61.300 0.020 0.000 0.993 127 I CB 2.324 40.350 38.000 0.044 0.000 1.237 127 I HN 0.824 nan 8.210 nan 0.000 0.443 128 G N 2.227 111.047 108.800 0.033 0.000 2.368 128 G HA2 0.324 4.285 3.960 0.001 0.000 0.303 128 G HA3 0.324 4.285 3.960 0.001 0.000 0.303 128 G C -1.853 173.065 174.900 0.030 0.000 1.590 128 G CA -0.651 44.442 45.100 -0.012 0.000 0.938 128 G HN 1.009 nan 8.290 nan 0.000 0.675 129 E N 0.071 120.329 120.200 0.097 0.000 2.250 129 E HA 0.690 5.040 4.350 0.001 0.000 0.269 129 E C 0.558 177.246 176.600 0.147 0.000 1.018 129 E CA -0.117 56.369 56.400 0.144 0.000 0.873 129 E CB 1.259 31.092 29.700 0.222 0.000 1.134 129 E HN 0.868 nan 8.360 nan 0.000 0.403 130 T N -0.760 113.889 114.554 0.159 0.000 2.788 130 T HA 0.152 4.502 4.350 0.001 0.000 0.280 130 T C 1.262 176.146 174.700 0.307 0.000 0.984 130 T CA -0.489 61.714 62.100 0.173 0.000 0.972 130 T CB 0.653 69.573 68.868 0.087 0.000 1.039 130 T HN 0.447 nan 8.240 nan 0.000 0.530 131 L N 0.304 121.691 121.223 0.274 0.000 2.083 131 L HA -0.043 4.298 4.340 0.001 0.000 0.209 131 L C 2.803 179.698 176.870 0.042 0.000 1.083 131 L CA 1.702 56.635 54.840 0.155 0.000 0.752 131 L CB -1.007 41.100 42.059 0.081 0.000 0.899 131 L HN 0.856 nan 8.230 nan 0.000 0.433 132 Q N 0.091 119.918 119.800 0.046 0.000 2.050 132 Q HA -0.253 4.087 4.340 0.001 0.000 0.202 132 Q C 2.016 178.038 176.000 0.036 0.000 0.980 132 Q CA 2.252 58.069 55.803 0.022 0.000 0.840 132 Q CB -0.121 28.628 28.738 0.019 0.000 0.898 132 Q HN 0.713 nan 8.270 nan 0.000 0.424 133 E N -0.004 120.237 120.200 0.070 0.000 2.077 133 E HA -0.226 4.124 4.350 0.001 0.000 0.193 133 E C 2.127 178.778 176.600 0.085 0.000 0.989 133 E CA 1.235 57.682 56.400 0.080 0.000 0.800 133 E CB -0.156 29.605 29.700 0.102 0.000 0.746 133 E HN 0.127 nan 8.360 nan 0.000 0.452 134 R N 1.681 122.248 120.500 0.113 0.000 2.080 134 R HA -0.184 4.157 4.340 0.001 0.000 0.236 134 R C 1.730 178.018 176.300 -0.019 0.000 1.137 134 R CA 2.001 58.142 56.100 0.068 0.000 0.943 134 R CB -0.273 30.035 30.300 0.013 0.000 0.846 134 R HN 0.162 nan 8.270 nan 0.000 0.431 135 E N -0.300 119.867 120.200 -0.056 0.000 2.274 135 E HA -0.054 4.297 4.350 0.001 0.000 0.194 135 E C 1.123 177.704 176.600 -0.030 0.000 0.996 135 E CA 1.123 57.483 56.400 -0.067 0.000 0.840 135 E CB 0.115 29.765 29.700 -0.084 0.000 0.772 135 E HN 0.528 nan 8.360 nan 0.000 0.491 136 S N -0.660 115.035 115.700 -0.008 0.000 2.634 136 S HA 0.225 4.696 4.470 0.001 0.000 0.221 136 S C 1.423 176.029 174.600 0.011 0.000 0.952 136 S CA 0.140 58.341 58.200 0.002 0.000 0.930 136 S CB 0.444 63.649 63.200 0.008 0.000 0.780 136 S HN 0.307 nan 8.310 nan 0.000 0.498 137 G N 1.968 110.776 108.800 0.013 0.000 2.153 137 G HA2 -0.291 3.670 3.960 0.001 0.000 0.252 137 G HA3 -0.291 3.670 3.960 0.001 0.000 0.252 137 G C 0.607 175.528 174.900 0.035 0.000 0.994 137 G CA 0.266 45.379 45.100 0.022 0.000 0.698 137 G HN 0.576 nan 8.290 nan 0.000 0.521 138 R N -0.332 120.196 120.500 0.045 0.000 2.427 138 R HA 0.205 4.545 4.340 0.001 0.000 0.262 138 R C 2.172 178.515 176.300 0.071 0.000 0.943 138 R CA 0.551 56.682 56.100 0.052 0.000 1.081 138 R CB -0.020 30.308 30.300 0.046 0.000 1.166 138 R HN 0.338 nan 8.270 nan 0.000 0.534 139 T N 1.354 115.964 114.554 0.093 0.000 2.607 139 T HA -0.243 4.108 4.350 0.001 0.000 0.267 139 T C 2.057 176.809 174.700 0.085 0.000 1.049 139 T CA 1.933 64.110 62.100 0.128 0.000 1.162 139 T CB -0.141 68.826 68.868 0.165 0.000 0.863 139 T HN 0.399 nan 8.240 nan 0.000 0.424 140 A N 0.598 123.452 122.820 0.057 0.000 1.902 140 A HA -0.039 4.282 4.320 0.001 0.000 0.217 140 A C 2.592 180.184 177.584 0.014 0.000 1.181 140 A CA 1.608 53.663 52.037 0.030 0.000 0.623 140 A CB -1.146 17.873 19.000 0.032 0.000 0.818 140 A HN 0.353 nan 8.150 nan 0.000 0.443 141 V N -0.244 119.685 119.914 0.025 0.000 2.358 141 V HA -0.182 3.939 4.120 0.001 0.000 0.246 141 V C 2.401 178.497 176.094 0.002 0.000 1.047 141 V CA 2.344 64.653 62.300 0.015 0.000 1.035 141 V CB -0.377 31.461 31.823 0.025 0.000 0.658 141 V HN 0.328 nan 8.190 nan 0.000 0.452 142 V N -0.338 119.590 119.914 0.023 0.000 2.261 142 V HA -0.202 3.919 4.120 0.001 0.000 0.246 142 V C 2.499 178.592 176.094 -0.002 0.000 1.047 142 V CA 2.240 64.555 62.300 0.024 0.000 1.015 142 V CB -0.540 31.319 31.823 0.059 0.000 0.642 142 V HN 0.432 nan 8.190 nan 0.000 0.446 143 V N -0.322 119.596 119.914 0.006 0.000 2.427 143 V HA -0.189 3.931 4.120 0.001 0.000 0.248 143 V C 2.220 178.229 176.094 -0.141 0.000 1.051 143 V CA 1.724 64.014 62.300 -0.016 0.000 1.048 143 V CB -0.396 31.447 31.823 0.034 0.000 0.666 143 V HN 0.443 nan 8.190 nan 0.000 0.456 144 L N -0.630 120.479 121.223 -0.189 0.000 2.217 144 L HA -0.100 4.241 4.340 0.001 0.000 0.211 144 L C 2.503 179.133 176.870 -0.399 0.000 1.107 144 L CA 1.454 56.049 54.840 -0.409 0.000 0.783 144 L CB -0.818 41.051 42.059 -0.317 0.000 0.919 144 L HN 0.352 nan 8.230 nan 0.000 0.442 145 T N -0.985 113.457 114.554 -0.186 0.000 2.812 145 T HA -0.163 4.188 4.350 0.001 0.000 0.264 145 T C 1.891 176.522 174.700 -0.116 0.000 1.042 145 T CA 1.044 63.076 62.100 -0.113 0.000 1.140 145 T CB -0.067 68.776 68.868 -0.040 0.000 0.870 145 T HN 0.354 nan 8.240 nan 0.000 0.445 146 Q N 0.326 120.062 119.800 -0.107 0.000 2.050 146 Q HA 0.013 4.354 4.340 0.001 0.000 0.202 146 Q C 2.349 178.282 176.000 -0.111 0.000 0.980 146 Q CA 1.249 57.006 55.803 -0.077 0.000 0.840 146 Q CB -0.297 28.416 28.738 -0.042 0.000 0.898 146 Q HN 0.451 nan 8.270 nan 0.000 0.424 147 I N 0.338 120.783 120.570 -0.208 0.000 2.315 147 I HA -0.257 3.914 4.170 0.001 0.000 0.248 147 I C 2.144 178.108 176.117 -0.255 0.000 1.117 147 I CA 0.862 62.020 61.300 -0.236 0.000 1.404 147 I CB -0.125 37.683 38.000 -0.321 0.000 1.071 147 I HN 0.177 nan 8.210 nan 0.000 0.419 148 A N 0.665 123.230 122.820 -0.425 0.000 1.940 148 A HA -0.232 4.089 4.320 0.001 0.000 0.219 148 A C 2.470 180.105 177.584 0.085 0.000 1.176 148 A CA 1.843 53.830 52.037 -0.082 0.000 0.631 148 A CB -0.982 18.020 19.000 0.003 0.000 0.814 148 A HN 0.545 nan 8.150 nan 0.000 0.446 149 A N -0.128 122.700 122.820 0.013 0.000 1.908 149 A HA -0.115 4.205 4.320 0.001 0.000 0.218 149 A C 2.115 179.727 177.584 0.046 0.000 1.181 149 A CA 1.632 53.688 52.037 0.032 0.000 0.627 149 A CB -0.612 18.390 19.000 0.003 0.000 0.818 149 A HN 0.511 nan 8.150 nan 0.000 0.445 150 I N -0.229 120.362 120.570 0.036 0.000 2.142 150 I HA -0.272 3.899 4.170 0.001 0.000 0.240 150 I C 2.974 179.146 176.117 0.092 0.000 1.078 150 I CA 1.146 62.459 61.300 0.022 0.000 1.343 150 I CB -0.364 37.623 38.000 -0.022 0.000 1.046 150 I HN 0.333 nan 8.210 nan 0.000 0.405 151 A N 0.536 123.520 122.820 0.274 0.000 1.940 151 A HA -0.300 4.021 4.320 0.001 0.000 0.219 151 A C 2.359 180.109 177.584 0.277 0.000 1.176 151 A CA 2.075 54.383 52.037 0.453 0.000 0.631 151 A CB -0.658 18.763 19.000 0.702 0.000 0.814 151 A HN 0.401 nan 8.150 nan 0.000 0.446 152 K N -0.594 119.925 120.400 0.198 0.000 2.152 152 K HA -0.167 4.153 4.320 0.001 0.000 0.206 152 K C 1.016 177.670 176.600 0.092 0.000 1.048 152 K CA 1.511 57.878 56.287 0.133 0.000 0.933 152 K CB 0.004 32.565 32.500 0.102 0.000 0.721 152 K HN 0.221 nan 8.250 nan 0.000 0.447 153 K N 0.227 120.668 120.400 0.068 0.000 2.358 153 K HA 0.205 4.526 4.320 0.001 0.000 0.197 153 K C 0.162 176.771 176.600 0.016 0.000 1.025 153 K CA 0.139 56.444 56.287 0.029 0.000 1.104 153 K CB 0.447 32.947 32.500 0.000 0.000 0.855 153 K HN 0.162 nan 8.250 nan 0.000 0.531 154 L N 0.223 121.475 121.223 0.048 0.000 2.286 154 L HA 0.430 4.771 4.340 0.001 0.000 0.265 154 L C 0.161 177.098 176.870 0.112 0.000 1.012 154 L CA -0.960 53.899 54.840 0.032 0.000 0.818 154 L CB 1.648 43.662 42.059 -0.075 0.000 1.337 154 L HN -0.234 nan 8.230 nan 0.000 0.438 155 K N -0.023 120.441 120.400 0.107 0.000 2.258 155 K HA 0.293 4.613 4.320 0.001 0.000 0.236 155 K C 0.380 177.122 176.600 0.238 0.000 1.008 155 K CA -0.797 55.573 56.287 0.138 0.000 0.869 155 K CB 2.203 34.752 32.500 0.081 0.000 1.171 155 K HN 0.394 nan 8.250 nan 0.000 0.447 156 K N 1.034 121.555 120.400 0.203 0.000 2.044 156 K HA -0.212 4.108 4.320 0.001 0.000 0.210 156 K C 1.722 178.475 176.600 0.255 0.000 1.049 156 K CA 1.960 58.384 56.287 0.228 0.000 0.927 156 K CB -0.207 32.340 32.500 0.078 0.000 0.713 156 K HN 0.675 nan 8.250 nan 0.000 0.443 157 A N 1.387 124.296 122.820 0.149 0.000 2.024 157 A HA -0.181 4.140 4.320 0.001 0.000 0.220 157 A C 1.457 179.107 177.584 0.111 0.000 1.164 157 A CA 1.924 54.028 52.037 0.111 0.000 0.643 157 A CB -0.471 18.566 19.000 0.062 0.000 0.806 157 A HN 0.445 nan 8.150 nan 0.000 0.451 158 D N -1.111 119.351 120.400 0.103 0.000 2.218 158 D HA -0.166 4.474 4.640 0.001 0.000 0.204 158 D C 1.341 177.608 176.300 -0.056 0.000 0.976 158 D CA 0.855 54.846 54.000 -0.014 0.000 0.853 158 D CB -0.368 40.371 40.800 -0.101 0.000 0.939 158 D HN 0.772 nan 8.370 nan 0.000 0.481 159 W N 1.678 122.979 121.300 0.002 0.000 2.465 159 W HA 0.048 4.707 4.660 -0.002 0.000 0.268 159 W C 2.449 178.964 176.519 -0.006 0.000 1.242 159 W CA 0.766 58.114 57.345 0.006 0.000 1.248 159 W CB -0.369 29.103 29.460 0.020 0.000 1.118 159 W HN -0.068 nan 8.180 nan 0.000 0.587 160 A N 0.294 123.215 122.820 0.168 0.000 2.032 160 A HA -0.203 4.118 4.320 0.001 0.000 0.221 160 A C 1.823 179.407 177.584 0.000 0.000 1.165 160 A CA 1.543 53.627 52.037 0.078 0.000 0.645 160 A CB -0.310 18.720 19.000 0.050 0.000 0.807 160 A HN 0.055 nan 8.150 nan 0.000 0.453 161 K N -0.883 119.484 120.400 -0.054 0.000 2.373 161 K HA 0.343 4.663 4.320 0.001 0.000 0.202 161 K C -0.402 176.083 176.600 -0.192 0.000 1.025 161 K CA 0.065 56.262 56.287 -0.149 0.000 1.115 161 K CB 0.421 32.832 32.500 -0.148 0.000 0.858 161 K HN 0.255 nan 8.250 nan 0.000 0.525 162 V N 1.444 121.278 119.914 -0.134 0.000 2.513 162 V HA 0.407 4.527 4.120 0.001 0.000 0.299 162 V C -0.302 175.786 176.094 -0.010 0.000 1.035 162 V CA -0.921 61.284 62.300 -0.159 0.000 0.889 162 V CB 2.332 33.915 31.823 -0.401 0.000 0.988 162 V HN -0.216 nan 8.190 nan 0.000 0.440 163 V N 5.245 125.162 119.914 0.005 0.000 2.656 163 V HA 0.527 4.648 4.120 0.001 0.000 0.307 163 V C -0.620 175.528 176.094 0.091 0.000 1.051 163 V CA -0.613 61.744 62.300 0.095 0.000 0.893 163 V CB 2.179 34.093 31.823 0.152 0.000 0.999 163 V HN 0.577 nan 8.190 nan 0.000 0.426 164 I N 3.418 124.056 120.570 0.114 0.000 2.359 164 I HA 0.620 4.790 4.170 0.001 0.000 0.294 164 I C 0.440 176.603 176.117 0.077 0.000 0.987 164 I CA -0.338 61.017 61.300 0.091 0.000 1.225 164 I CB 1.614 39.676 38.000 0.104 0.000 1.366 164 I HN 0.730 nan 8.210 nan 0.000 0.466 165 A N 7.052 129.917 122.820 0.074 0.000 2.258 165 A HA 0.385 4.706 4.320 0.001 0.000 0.316 165 A C -1.035 176.584 177.584 0.058 0.000 1.279 165 A CA -0.452 51.628 52.037 0.071 0.000 0.876 165 A CB 0.264 19.311 19.000 0.077 0.000 1.170 165 A HN 0.568 nan 8.150 nan 0.000 0.520 166 Y N 2.265 122.524 120.300 -0.068 0.000 2.383 166 Y HA 0.441 4.991 4.550 0.001 0.000 0.344 166 Y C -0.119 175.730 175.900 -0.085 0.000 0.986 166 Y CA -0.282 57.782 58.100 -0.059 0.000 1.175 166 Y CB 0.708 39.125 38.460 -0.070 0.000 1.152 166 Y HN 0.666 nan 8.280 nan 0.000 0.511 167 E N 9.066 128.804 120.200 -0.771 0.000 2.279 167 E HA 0.250 4.600 4.350 0.001 0.000 0.252 167 E C -2.785 173.283 176.600 -0.886 0.000 0.894 167 E CA -2.269 53.653 56.400 -0.796 0.000 0.785 167 E CB 1.530 30.955 29.700 -0.457 0.000 1.237 167 E HN 0.458 nan 8.360 nan 0.000 0.418 168 P HA 0.005 nan 4.420 nan 0.000 0.271 168 P C 0.997 177.819 177.300 -0.797 0.000 1.220 168 P CA -0.138 62.365 63.100 -0.994 0.000 0.768 168 P CB 1.153 31.912 31.700 -1.568 0.000 0.848 169 V N 3.701 123.337 119.914 -0.464 0.000 2.490 169 V HA -0.178 3.943 4.120 0.001 0.000 0.250 169 V C 2.005 178.011 176.094 -0.147 0.000 1.061 169 V CA 1.565 63.728 62.300 -0.229 0.000 1.064 169 V CB -1.342 30.435 31.823 -0.076 0.000 0.670 169 V HN 0.706 nan 8.190 nan 0.000 0.461 170 W N 0.556 121.832 121.300 -0.040 0.000 2.611 170 W HA 0.125 4.786 4.660 0.001 0.000 0.251 170 W C 1.758 178.273 176.519 -0.006 0.000 1.265 170 W CA 0.777 58.107 57.345 -0.025 0.000 1.295 170 W CB -0.730 28.729 29.460 -0.002 0.000 1.129 170 W HN 0.324 nan 8.180 nan 0.000 0.630 171 A N 0.767 123.440 122.820 -0.246 0.000 2.348 171 A HA 0.275 4.596 4.320 0.001 0.000 0.224 171 A C 0.757 178.280 177.584 -0.101 0.000 1.227 171 A CA -0.214 51.730 52.037 -0.156 0.000 0.885 171 A CB -0.431 18.336 19.000 -0.388 0.000 0.933 171 A HN 0.183 nan 8.150 nan 0.000 0.506 172 I N 0.623 121.125 120.570 -0.113 0.000 2.291 172 I HA 0.370 4.541 4.170 0.001 0.000 0.292 172 I C 1.420 177.533 176.117 -0.007 0.000 1.064 172 I CA 0.594 61.854 61.300 -0.068 0.000 1.269 172 I CB 0.467 38.416 38.000 -0.085 0.000 1.418 172 I HN 0.391 nan 8.210 nan 0.000 0.485 173 G N 4.204 113.009 108.800 0.008 0.000 2.184 173 G HA2 -0.354 3.607 3.960 0.001 0.000 0.264 173 G HA3 -0.354 3.607 3.960 0.001 0.000 0.264 173 G C 0.898 175.811 174.900 0.021 0.000 0.975 173 G CA 0.810 45.920 45.100 0.017 0.000 0.642 173 G HN 0.647 nan 8.290 nan 0.000 0.536 174 T N -2.608 111.966 114.554 0.033 0.000 3.065 174 T HA 0.436 4.786 4.350 0.001 0.000 0.252 174 T C 2.556 177.291 174.700 0.058 0.000 1.099 174 T CA 1.719 63.848 62.100 0.048 0.000 1.063 174 T CB 0.360 69.276 68.868 0.079 0.000 0.948 174 T HN 2.175 nan 8.240 nan 0.000 0.506 175 G N 1.703 110.539 108.800 0.060 0.000 2.253 175 G HA2 -0.300 3.660 3.960 0.001 0.000 0.251 175 G HA3 -0.300 3.660 3.960 0.001 0.000 0.251 175 G C 0.188 175.146 174.900 0.097 0.000 0.998 175 G CA 0.269 45.408 45.100 0.065 0.000 0.621 175 G HN 0.732 nan 8.290 nan 0.000 0.524 176 K N 1.438 121.919 120.400 0.135 0.000 2.150 176 K HA 0.518 4.838 4.320 0.001 0.000 0.261 176 K C 0.534 177.296 176.600 0.271 0.000 1.127 176 K CA -0.359 56.051 56.287 0.206 0.000 0.989 176 K CB 0.389 33.044 32.500 0.258 0.000 1.475 176 K HN 0.175 nan 8.250 nan 0.000 0.391 177 V N 3.389 123.433 119.914 0.217 0.000 2.740 177 V HA 0.165 4.285 4.120 0.001 0.000 0.303 177 V C 0.108 176.390 176.094 0.313 0.000 1.054 177 V CA -0.197 62.246 62.300 0.239 0.000 1.106 177 V CB 0.832 32.756 31.823 0.168 0.000 0.957 177 V HN 0.835 nan 8.190 nan 0.000 0.486 178 A N 5.066 128.074 122.820 0.314 0.000 2.520 178 A HA 0.453 4.774 4.320 0.001 0.000 0.245 178 A C 0.758 178.410 177.584 0.113 0.000 1.072 178 A CA 0.424 52.659 52.037 0.330 0.000 0.761 178 A CB -0.168 18.985 19.000 0.255 0.000 1.004 178 A HN 1.311 nan 8.150 nan 0.000 0.499 179 T N 1.305 115.942 114.554 0.137 0.000 2.855 179 T HA 0.216 4.566 4.350 0.001 0.000 0.314 179 T C -1.587 173.102 174.700 -0.018 0.000 1.077 179 T CA -0.573 61.556 62.100 0.049 0.000 1.095 179 T CB 0.090 68.990 68.868 0.053 0.000 0.987 179 T HN 0.394 nan 8.240 nan 0.000 0.546 180 P HA -0.196 nan 4.420 nan 0.000 0.216 180 P C 1.825 179.092 177.300 -0.055 0.000 1.154 180 P CA 1.100 64.161 63.100 -0.065 0.000 0.865 180 P CB -0.014 31.664 31.700 -0.036 0.000 0.789 181 Q N -0.109 119.681 119.800 -0.017 0.000 2.046 181 Q HA -0.218 4.122 4.340 0.001 0.000 0.200 181 Q C 2.162 178.174 176.000 0.021 0.000 0.975 181 Q CA 1.763 57.565 55.803 -0.002 0.000 0.836 181 Q CB -0.429 28.315 28.738 0.009 0.000 0.896 181 Q HN 0.361 nan 8.270 nan 0.000 0.428 182 Q N -0.189 119.648 119.800 0.062 0.000 2.061 182 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 182 Q C 2.098 178.181 176.000 0.138 0.000 0.984 182 Q CA 1.678 57.566 55.803 0.141 0.000 0.846 182 Q CB -0.228 28.669 28.738 0.265 0.000 0.902 182 Q HN 0.453 nan 8.270 nan 0.000 0.421 183 A N 0.817 123.666 122.820 0.048 0.000 1.858 183 A HA -0.294 4.027 4.320 0.001 0.000 0.216 183 A C 2.078 179.588 177.584 -0.123 0.000 1.190 183 A CA 1.800 53.814 52.037 -0.038 0.000 0.617 183 A CB -0.721 18.042 19.000 -0.395 0.000 0.827 183 A HN 0.302 nan 8.150 nan 0.000 0.443 184 Q N 0.245 119.964 119.800 -0.134 0.000 2.077 184 Q HA -0.244 4.096 4.340 0.001 0.000 0.206 184 Q C 1.941 177.933 176.000 -0.014 0.000 0.989 184 Q CA 2.593 58.341 55.803 -0.091 0.000 0.853 184 Q CB -0.491 28.203 28.738 -0.074 0.000 0.907 184 Q HN 0.773 nan 8.270 nan 0.000 0.418 185 E N -0.959 119.243 120.200 0.002 0.000 2.058 185 E HA -0.247 4.104 4.350 0.001 0.000 0.194 185 E C 1.757 178.356 176.600 -0.002 0.000 0.997 185 E CA 1.386 57.794 56.400 0.014 0.000 0.801 185 E CB -0.363 29.356 29.700 0.032 0.000 0.746 185 E HN 0.454 nan 8.360 nan 0.000 0.450 186 A N 0.741 123.543 122.820 -0.030 0.000 1.873 186 A HA -0.196 4.125 4.320 0.001 0.000 0.215 186 A C 2.003 179.485 177.584 -0.170 0.000 1.186 186 A CA 1.655 53.569 52.037 -0.206 0.000 0.616 186 A CB -1.022 17.629 19.000 -0.581 0.000 0.823 186 A HN 0.458 nan 8.150 nan 0.000 0.442 187 H N -0.747 118.199 119.070 -0.207 0.000 2.387 187 H HA -0.100 4.457 4.556 0.001 0.000 0.299 187 H C 2.515 177.811 175.328 -0.052 0.000 1.099 187 H CA 1.010 57.002 56.048 -0.094 0.000 1.315 187 H CB 0.004 29.754 29.762 -0.020 0.000 1.380 187 H HN 0.572 nan 8.280 nan 0.000 0.513 188 A N 1.139 124.004 122.820 0.075 0.000 1.898 188 A HA -0.121 4.200 4.320 0.001 0.000 0.216 188 A C 2.420 180.021 177.584 0.029 0.000 1.181 188 A CA 0.975 53.035 52.037 0.039 0.000 0.620 188 A CB -0.662 18.352 19.000 0.023 0.000 0.819 188 A HN 0.300 nan 8.150 nan 0.000 0.442 189 L N -0.018 121.213 121.223 0.013 0.000 2.012 189 L HA -0.155 4.186 4.340 0.001 0.000 0.210 189 L C 2.267 179.165 176.870 0.047 0.000 1.073 189 L CA 1.871 56.725 54.840 0.022 0.000 0.748 189 L CB -0.328 41.728 42.059 -0.004 0.000 0.891 189 L HN 0.438 nan 8.230 nan 0.000 0.431 190 I N -0.748 119.823 120.570 0.001 0.000 2.163 190 I HA -0.320 3.850 4.170 0.001 0.000 0.243 190 I C 2.766 178.949 176.117 0.111 0.000 1.085 190 I CA 1.627 62.944 61.300 0.027 0.000 1.347 190 I CB -0.373 37.596 38.000 -0.052 0.000 1.044 190 I HN 0.276 nan 8.210 nan 0.000 0.408 191 R N 0.209 120.747 120.500 0.064 0.000 2.115 191 R HA -0.164 4.176 4.340 0.001 0.000 0.230 191 R C 2.513 178.843 176.300 0.050 0.000 1.111 191 R CA 1.517 57.650 56.100 0.055 0.000 0.976 191 R CB -0.167 30.154 30.300 0.035 0.000 0.870 191 R HN 0.223 nan 8.270 nan 0.000 0.445 192 S N -0.248 115.489 115.700 0.062 0.000 2.359 192 S HA -0.217 4.254 4.470 0.001 0.000 0.224 192 S C 1.500 176.139 174.600 0.065 0.000 1.035 192 S CA 1.542 59.771 58.200 0.049 0.000 1.018 192 S CB -0.361 62.873 63.200 0.056 0.000 0.876 192 S HN 0.629 nan 8.310 nan 0.000 0.448 193 W N 1.501 122.770 121.300 -0.051 0.000 2.381 193 W HA -0.088 4.574 4.660 0.003 0.000 0.301 193 W C 2.015 178.477 176.519 -0.096 0.000 1.205 193 W CA 1.432 58.744 57.345 -0.054 0.000 1.285 193 W CB -0.517 28.924 29.460 -0.031 0.000 1.133 193 W HN 0.093 nan 8.180 nan 0.000 0.521 194 V N 0.113 120.141 119.914 0.190 0.000 2.287 194 V HA -0.355 3.765 4.120 0.001 0.000 0.248 194 V C 2.467 178.391 176.094 -0.282 0.000 1.053 194 V CA 2.189 64.424 62.300 -0.108 0.000 1.027 194 V CB -1.526 30.238 31.823 -0.098 0.000 0.646 194 V HN 0.347 nan 8.190 nan 0.000 0.447 195 S N -0.435 115.161 115.700 -0.173 0.000 2.359 195 S HA -0.231 4.240 4.470 0.001 0.000 0.224 195 S C 2.233 176.699 174.600 -0.224 0.000 1.035 195 S CA 2.272 60.369 58.200 -0.173 0.000 1.018 195 S CB -0.326 62.813 63.200 -0.101 0.000 0.876 195 S HN 0.595 nan 8.310 nan 0.000 0.448 196 S N 0.561 116.106 115.700 -0.259 0.000 2.368 196 S HA 0.004 4.475 4.470 0.001 0.000 0.224 196 S C 1.919 176.284 174.600 -0.391 0.000 1.029 196 S CA 1.529 59.558 58.200 -0.285 0.000 0.988 196 S CB -0.273 62.771 63.200 -0.261 0.000 0.838 196 S HN 0.588 nan 8.310 nan 0.000 0.462 197 K N 0.310 120.329 120.400 -0.636 0.000 2.211 197 K HA 0.214 4.535 4.320 0.001 0.000 0.201 197 K C 1.449 177.751 176.600 -0.498 0.000 1.052 197 K CA 0.781 56.640 56.287 -0.714 0.000 0.973 197 K CB 0.100 31.738 32.500 -1.436 0.000 0.766 197 K HN 0.200 nan 8.250 nan 0.000 0.466 198 I N -1.109 119.165 120.570 -0.494 0.000 3.194 198 I HA 0.336 4.507 4.170 0.001 0.000 0.271 198 I C 0.776 176.712 176.117 -0.301 0.000 1.150 198 I CA 0.712 61.762 61.300 -0.416 0.000 1.440 198 I CB 0.073 37.668 38.000 -0.675 0.000 1.276 198 I HN 0.187 nan 8.210 nan 0.000 0.457 199 G N 0.010 108.641 108.800 -0.282 0.000 2.368 199 G HA2 0.356 4.317 3.960 0.001 0.000 0.301 199 G HA3 0.356 4.317 3.960 0.001 0.000 0.301 199 G C 0.236 175.038 174.900 -0.164 0.000 1.640 199 G CA -0.128 44.858 45.100 -0.189 0.000 0.941 199 G HN 0.153 nan 8.290 nan 0.000 0.695 200 A N 0.607 123.356 122.820 -0.117 0.000 1.972 200 A HA 0.076 4.396 4.320 0.001 0.000 0.219 200 A C 1.875 179.417 177.584 -0.071 0.000 1.169 200 A CA 2.602 54.587 52.037 -0.088 0.000 0.635 200 A CB -0.353 18.607 19.000 -0.066 0.000 0.810 200 A HN 0.643 nan 8.150 nan 0.000 0.446 201 D N -0.430 119.930 120.400 -0.067 0.000 2.084 201 D HA -0.100 4.541 4.640 0.001 0.000 0.194 201 D C 1.989 178.262 176.300 -0.045 0.000 0.990 201 D CA 1.426 55.399 54.000 -0.045 0.000 0.826 201 D CB -0.281 40.499 40.800 -0.033 0.000 0.971 201 D HN 0.164 nan 8.370 nan 0.000 0.453 202 V N 1.021 120.887 119.914 -0.080 0.000 2.332 202 V HA -0.273 3.848 4.120 0.001 0.000 0.248 202 V C 2.407 178.453 176.094 -0.080 0.000 1.055 202 V CA 1.854 64.101 62.300 -0.089 0.000 1.038 202 V CB -0.865 30.823 31.823 -0.224 0.000 0.651 202 V HN 0.230 nan 8.190 nan 0.000 0.450 203 A N 0.487 123.241 122.820 -0.111 0.000 1.908 203 A HA -0.133 4.187 4.320 0.001 0.000 0.218 203 A C 2.395 179.968 177.584 -0.019 0.000 1.181 203 A CA 2.052 54.046 52.037 -0.072 0.000 0.627 203 A CB -1.150 17.801 19.000 -0.082 0.000 0.818 203 A HN 0.553 nan 8.150 nan 0.000 0.445 204 G N -1.005 107.785 108.800 -0.017 0.000 2.448 204 G HA2 -0.083 3.878 3.960 0.001 0.000 0.218 204 G HA3 -0.083 3.878 3.960 0.001 0.000 0.218 204 G C 1.372 176.285 174.900 0.022 0.000 1.135 204 G CA 0.886 45.987 45.100 0.002 0.000 0.784 204 G HN 0.650 nan 8.290 nan 0.000 0.543 205 E N -0.874 119.343 120.200 0.029 0.000 2.400 205 E HA 0.152 4.503 4.350 0.001 0.000 0.195 205 E C 0.334 176.982 176.600 0.079 0.000 1.012 205 E CA -0.603 55.828 56.400 0.052 0.000 0.875 205 E CB 0.259 29.990 29.700 0.052 0.000 0.859 205 E HN 0.268 nan 8.360 nan 0.000 0.498 206 L N 2.170 123.444 121.223 0.086 0.000 2.462 206 L HA 0.069 4.410 4.340 0.001 0.000 0.272 206 L C -0.344 176.595 176.870 0.115 0.000 1.166 206 L CA 0.148 55.065 54.840 0.129 0.000 0.880 206 L CB 0.350 42.494 42.059 0.141 0.000 1.142 206 L HN -0.225 nan 8.230 nan 0.000 0.473 207 R N 5.795 126.373 120.500 0.131 0.000 2.316 207 R HA 0.448 4.789 4.340 0.001 0.000 0.314 207 R C -0.767 175.603 176.300 0.117 0.000 1.069 207 R CA 0.223 56.398 56.100 0.126 0.000 0.959 207 R CB 0.190 30.577 30.300 0.145 0.000 0.987 207 R HN 0.601 nan 8.270 nan 0.000 0.446 208 I N 5.328 125.955 120.570 0.096 0.000 2.354 208 I HA 0.272 4.442 4.170 0.001 0.000 0.286 208 I C -0.371 175.815 176.117 0.115 0.000 1.007 208 I CA -0.551 60.770 61.300 0.034 0.000 1.167 208 I CB 0.855 38.798 38.000 -0.095 0.000 1.320 208 I HN 0.275 nan 8.210 nan 0.000 0.458 209 L N 5.907 127.204 121.223 0.124 0.000 2.322 209 L HA 0.436 4.776 4.340 0.001 0.000 0.279 209 L C -0.645 176.431 176.870 0.343 0.000 1.036 209 L CA -0.902 54.055 54.840 0.195 0.000 0.807 209 L CB 1.206 43.352 42.059 0.144 0.000 1.226 209 L HN 0.468 nan 8.230 nan 0.000 0.433 210 Y N 1.143 121.632 120.300 0.316 0.000 2.323 210 Y HA 0.672 5.223 4.550 0.001 0.000 0.331 210 Y C 0.177 176.272 175.900 0.326 0.000 1.092 210 Y CA -0.399 57.944 58.100 0.406 0.000 1.150 210 Y CB 1.712 40.384 38.460 0.353 0.000 1.200 210 Y HN 0.556 nan 8.280 nan 0.000 0.472 211 G N 1.599 109.882 108.800 -0.861 0.000 2.619 211 G HA2 0.556 4.517 3.960 0.001 0.000 0.296 211 G HA3 0.556 4.517 3.960 0.001 0.000 0.296 211 G C -0.721 173.611 174.900 -0.947 0.000 1.334 211 G CA -0.744 43.959 45.100 -0.662 0.000 0.934 211 G HN 1.432 nan 8.290 nan 0.000 0.476 212 G N -0.531 108.015 108.800 -0.422 0.000 2.949 212 G HA2 0.366 4.327 3.960 0.001 0.000 0.658 212 G HA3 0.366 4.327 3.960 0.001 0.000 0.658 212 G C 0.355 175.251 174.900 -0.007 0.000 1.194 212 G CA 0.219 45.165 45.100 -0.257 0.000 1.204 212 G HN 1.910 nan 8.290 nan 0.000 0.524 213 S N -1.945 113.769 115.700 0.023 0.000 3.641 213 S HA -0.216 4.254 4.470 0.001 0.000 0.346 213 S C 0.940 175.604 174.600 0.105 0.000 1.074 213 S CA 0.774 59.017 58.200 0.070 0.000 1.026 213 S CB -1.352 61.899 63.200 0.086 0.000 0.908 213 S HN 1.808 nan 8.310 nan 0.000 0.479 214 V N 2.978 122.953 119.914 0.101 0.000 2.614 214 V HA 0.354 4.475 4.120 0.001 0.000 0.291 214 V C 0.828 176.909 176.094 -0.023 0.000 1.049 214 V CA 0.144 62.469 62.300 0.043 0.000 1.038 214 V CB 0.904 32.720 31.823 -0.011 0.000 0.980 214 V HN 0.764 nan 8.190 nan 0.000 0.481 215 N N 2.741 121.404 118.700 -0.063 0.000 3.167 215 N HA 0.430 5.171 4.740 0.001 0.000 0.323 215 N C 1.054 176.502 175.510 -0.102 0.000 1.478 215 N CA -0.305 52.712 53.050 -0.055 0.000 0.753 215 N CB 1.722 40.202 38.487 -0.012 0.000 1.721 215 N HN 0.436 nan 8.380 nan 0.000 0.618 216 G N 0.065 108.827 108.800 -0.064 0.000 2.422 216 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 216 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 216 G C 1.234 176.096 174.900 -0.064 0.000 1.146 216 G CA 0.801 45.858 45.100 -0.071 0.000 0.769 216 G HN 0.556 nan 8.290 nan 0.000 0.547 217 K N 1.005 121.380 120.400 -0.042 0.000 2.005 217 K HA -0.066 4.254 4.320 0.001 0.000 0.206 217 K C 2.372 178.955 176.600 -0.028 0.000 1.044 217 K CA 1.351 57.623 56.287 -0.026 0.000 0.942 217 K CB -0.258 32.236 32.500 -0.011 0.000 0.727 217 K HN 0.411 nan 8.250 nan 0.000 0.439 218 N N 1.353 120.033 118.700 -0.033 0.000 2.396 218 N HA -0.089 4.652 4.740 0.001 0.000 0.180 218 N C 1.565 177.051 175.510 -0.040 0.000 1.028 218 N CA 1.260 54.297 53.050 -0.022 0.000 0.893 218 N CB -0.304 38.182 38.487 -0.002 0.000 0.967 218 N HN 0.124 nan 8.380 nan 0.000 0.440 219 A N 0.707 123.445 122.820 -0.138 0.000 1.933 219 A HA -0.083 4.237 4.320 0.001 0.000 0.218 219 A C 2.326 179.955 177.584 0.076 0.000 1.175 219 A CA 1.449 53.321 52.037 -0.275 0.000 0.628 219 A CB -0.626 18.021 19.000 -0.589 0.000 0.814 219 A HN 0.252 nan 8.150 nan 0.000 0.444 220 R N -0.124 120.406 120.500 0.050 0.000 2.073 220 R HA -0.070 4.270 4.340 0.001 0.000 0.234 220 R C 2.127 178.515 176.300 0.146 0.000 1.134 220 R CA 2.455 58.624 56.100 0.114 0.000 0.952 220 R CB -1.398 28.930 30.300 0.047 0.000 0.850 220 R HN 0.476 nan 8.270 nan 0.000 0.433 221 T N 1.036 115.644 114.554 0.090 0.000 2.821 221 T HA -0.035 4.316 4.350 0.001 0.000 0.267 221 T C 1.808 176.555 174.700 0.078 0.000 1.046 221 T CA 1.250 63.390 62.100 0.066 0.000 1.139 221 T CB -0.150 68.737 68.868 0.031 0.000 0.871 221 T HN 0.113 nan 8.240 nan 0.000 0.454 222 L N -0.367 120.933 121.223 0.127 0.000 2.017 222 L HA -0.093 4.247 4.340 0.001 0.000 0.208 222 L C 2.370 179.348 176.870 0.179 0.000 1.073 222 L CA 1.472 56.398 54.840 0.143 0.000 0.745 222 L CB -0.535 41.687 42.059 0.271 0.000 0.894 222 L HN 0.228 nan 8.230 nan 0.000 0.432 223 Y N 0.539 120.995 120.300 0.259 0.000 2.333 223 Y HA -0.246 4.304 4.550 0.001 0.000 0.290 223 Y C 2.579 178.498 175.900 0.032 0.000 1.144 223 Y CA 1.280 59.450 58.100 0.116 0.000 1.228 223 Y CB -0.049 38.529 38.460 0.197 0.000 0.985 223 Y HN 0.213 nan 8.280 nan 0.000 0.542 224 Q N 0.184 119.991 119.800 0.011 0.000 2.436 224 Q HA -0.071 4.270 4.340 0.001 0.000 0.209 224 Q C 0.251 176.177 176.000 -0.124 0.000 0.965 224 Q CA 0.575 56.343 55.803 -0.057 0.000 0.910 224 Q CB -0.215 28.535 28.738 0.020 0.000 0.980 224 Q HN 0.496 nan 8.270 nan 0.000 0.491 225 Q N 0.599 120.312 119.800 -0.145 0.000 2.337 225 Q HA -0.008 4.333 4.340 0.001 0.000 0.270 225 Q C 1.189 177.081 176.000 -0.180 0.000 1.002 225 Q CA 0.180 55.898 55.803 -0.143 0.000 0.888 225 Q CB 0.597 29.244 28.738 -0.151 0.000 1.222 225 Q HN 0.262 nan 8.270 nan 0.000 0.400 226 R N 2.400 122.828 120.500 -0.121 0.000 2.139 226 R HA -0.174 4.166 4.340 0.001 0.000 0.243 226 R C 0.009 176.251 176.300 -0.096 0.000 1.145 226 R CA 1.861 57.900 56.100 -0.103 0.000 0.976 226 R CB 0.302 30.567 30.300 -0.058 0.000 0.866 226 R HN 0.512 nan 8.270 nan 0.000 0.449 227 D N 0.220 120.575 120.400 -0.075 0.000 2.402 227 D HA 0.110 4.750 4.640 0.001 0.000 0.216 227 D C -0.664 175.679 176.300 0.072 0.000 1.128 227 D CA 0.054 54.057 54.000 0.006 0.000 0.833 227 D CB 1.049 41.886 40.800 0.063 0.000 0.971 227 D HN 0.004 nan 8.370 nan 0.000 0.503 228 V N 1.517 121.371 119.914 -0.100 0.000 2.370 228 V HA 0.207 4.327 4.120 0.001 0.000 0.279 228 V C 0.464 176.445 176.094 -0.189 0.000 1.029 228 V CA -0.455 61.780 62.300 -0.108 0.000 0.870 228 V CB 1.402 33.051 31.823 -0.291 0.000 0.984 228 V HN -0.005 nan 8.190 nan 0.000 0.451 229 N N 3.335 122.045 118.700 0.016 0.000 2.282 229 N HA 0.539 5.279 4.740 0.001 0.000 0.240 229 N C 0.422 176.047 175.510 0.191 0.000 1.182 229 N CA 0.322 53.447 53.050 0.124 0.000 0.874 229 N CB 1.183 39.741 38.487 0.117 0.000 1.126 229 N HN 0.944 nan 8.380 nan 0.000 0.516 230 G N 0.183 108.974 108.800 -0.015 0.000 2.302 230 G HA2 0.104 4.064 3.960 0.001 0.000 0.276 230 G HA3 0.104 4.064 3.960 0.001 0.000 0.276 230 G C -1.981 172.562 174.900 -0.595 0.000 1.316 230 G CA -1.012 43.921 45.100 -0.277 0.000 0.988 230 G HN 0.026 nan 8.290 nan 0.000 0.479 231 F N -0.876 119.202 119.950 0.214 0.000 2.601 231 F HA 0.726 5.254 4.527 0.002 0.000 0.309 231 F C -0.344 175.553 175.800 0.162 0.000 1.089 231 F CA -0.798 57.328 58.000 0.209 0.000 0.940 231 F CB 2.234 41.354 39.000 0.199 0.000 1.273 231 F HN 0.484 nan 8.300 nan 0.000 0.450 232 L N 2.827 124.229 121.223 0.298 0.000 2.280 232 L HA 0.903 5.243 4.340 0.001 0.000 0.287 232 L C -0.540 176.426 176.870 0.161 0.000 1.023 232 L CA -0.193 54.755 54.840 0.180 0.000 0.819 232 L CB 0.382 42.507 42.059 0.111 0.000 1.212 232 L HN 0.753 nan 8.230 nan 0.000 0.420 233 A N 3.165 126.072 122.820 0.145 0.000 2.483 233 A HA 0.922 5.243 4.320 0.001 0.000 0.286 233 A C -0.006 177.585 177.584 0.011 0.000 1.207 233 A CA -0.215 51.895 52.037 0.121 0.000 0.764 233 A CB 0.550 19.704 19.000 0.257 0.000 1.341 233 A HN 0.799 nan 8.150 nan 0.000 0.428 239 K N 2.238 122.758 120.400 0.200 0.000 2.617 239 K HA 0.690 5.011 4.320 0.001 0.000 0.293 239 K C -2.816 173.941 176.600 0.262 0.000 1.034 239 K CA -1.389 54.990 56.287 0.154 0.000 0.884 239 K CB 0.995 33.544 32.500 0.081 0.000 1.541 239 K HN -0.090 nan 8.250 nan 0.000 0.409 240 P HA -0.241 nan 4.420 nan 0.000 0.215 240 P C 0.739 178.173 177.300 0.223 0.000 1.153 240 P CA 1.709 64.919 63.100 0.183 0.000 0.853 240 P CB 0.020 31.772 31.700 0.087 0.000 0.788 241 E N -1.382 118.918 120.200 0.167 0.000 2.516 241 E HA -0.148 4.203 4.350 0.001 0.000 0.199 241 E C 1.570 178.257 176.600 0.144 0.000 1.069 241 E CA 0.018 56.490 56.400 0.121 0.000 0.876 241 E CB -1.141 28.599 29.700 0.065 0.000 0.843 241 E HN 0.116 nan 8.360 nan 0.000 0.530 242 F N 1.748 121.745 119.950 0.078 0.000 2.192 242 F HA -0.241 4.287 4.527 0.001 0.000 0.301 242 F C 1.802 177.585 175.800 -0.029 0.000 1.079 242 F CA 1.205 59.212 58.000 0.012 0.000 1.303 242 F CB -0.227 38.778 39.000 0.008 0.000 1.024 242 F HN -0.073 nan 8.300 nan 0.000 0.494 243 V N 0.523 120.438 119.914 0.002 0.000 2.282 243 V HA -0.357 3.764 4.120 0.001 0.000 0.249 243 V C 2.162 178.168 176.094 -0.148 0.000 1.057 243 V CA 2.406 64.658 62.300 -0.079 0.000 1.032 243 V CB -0.696 31.179 31.823 0.086 0.000 0.645 243 V HN 0.308 nan 8.190 nan 0.000 0.447 244 D N -0.405 119.941 120.400 -0.090 0.000 2.178 244 D HA -0.065 4.575 4.640 0.001 0.000 0.202 244 D C 2.059 178.264 176.300 -0.158 0.000 0.974 244 D CA 1.130 55.073 54.000 -0.095 0.000 0.841 244 D CB -0.062 40.706 40.800 -0.053 0.000 0.953 244 D HN 0.428 nan 8.370 nan 0.000 0.478 245 I N 0.813 121.250 120.570 -0.220 0.000 2.252 245 I HA -0.200 3.971 4.170 0.001 0.000 0.245 245 I C 2.397 178.344 176.117 -0.283 0.000 1.102 245 I CA 0.605 61.736 61.300 -0.281 0.000 1.385 245 I CB -0.107 37.748 38.000 -0.242 0.000 1.064 245 I HN -0.079 nan 8.210 nan 0.000 0.414 246 I N 0.936 121.221 120.570 -0.475 0.000 2.127 246 I HA -0.348 3.823 4.170 0.001 0.000 0.241 246 I C 2.631 178.662 176.117 -0.144 0.000 1.075 246 I CA 1.554 62.622 61.300 -0.388 0.000 1.334 246 I CB -0.472 37.218 38.000 -0.516 0.000 1.040 246 I HN 0.183 nan 8.210 nan 0.000 0.405 247 K N 1.549 121.868 120.400 -0.134 0.000 2.127 247 K HA -0.230 4.091 4.320 0.001 0.000 0.208 247 K C 2.008 178.523 176.600 -0.142 0.000 1.047 247 K CA 1.744 57.970 56.287 -0.102 0.000 0.927 247 K CB -0.188 32.260 32.500 -0.086 0.000 0.716 247 K HN 0.342 nan 8.250 nan 0.000 0.450 248 A N 0.420 123.173 122.820 -0.112 0.000 2.172 248 A HA -0.064 4.257 4.320 0.001 0.000 0.216 248 A C 1.548 179.043 177.584 -0.149 0.000 1.154 248 A CA 1.461 53.462 52.037 -0.061 0.000 0.701 248 A CB -0.715 18.280 19.000 -0.008 0.000 0.789 248 A HN 0.555 nan 8.150 nan 0.000 0.465 249 T N -0.742 113.633 114.554 -0.298 0.000 3.393 249 T HA 0.311 4.661 4.350 0.001 0.000 0.248 249 T C 0.317 174.621 174.700 -0.660 0.000 0.992 249 T CA -0.171 61.443 62.100 -0.811 0.000 0.929 249 T CB -0.753 67.854 68.868 -0.435 0.000 1.065 249 T HN 0.720 nan 8.240 nan 0.000 0.597 250 Q N 0.000 119.535 119.800 -0.442 0.000 2.315 250 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 250 Q CA 0.000 55.693 55.803 -0.183 0.000 1.022 250 Q CB 0.000 28.519 28.738 -0.364 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481