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 2x1r_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 0.000 174.615 174.600 0.026 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.217 63.200 0.029 0.000 0.593 3 K N 4.025 124.442 120.400 0.029 0.000 2.380 3 K HA 0.277 4.599 4.320 0.002 0.000 0.267 3 K C -1.891 174.745 176.600 0.061 0.000 0.990 3 K CA -0.978 55.330 56.287 0.034 0.000 0.946 3 K CB 0.058 32.576 32.500 0.029 0.000 0.937 3 K HN 0.499 nan 8.250 nan 0.000 0.491 4 P HA -0.051 nan 4.420 nan 0.000 0.277 4 P C -0.952 176.410 177.300 0.103 0.000 1.276 4 P CA -0.462 62.685 63.100 0.079 0.000 0.788 4 P CB 0.393 32.140 31.700 0.078 0.000 1.114 5 Q N 1.123 120.983 119.800 0.101 0.000 2.247 5 Q HA 0.056 4.398 4.340 0.002 0.000 0.288 5 Q C -1.861 174.211 176.000 0.121 0.000 1.079 5 Q CA -1.173 54.693 55.803 0.104 0.000 0.932 5 Q CB -0.066 28.727 28.738 0.092 0.000 1.133 5 Q HN 0.237 nan 8.270 nan 0.000 0.377 6 P HA 0.161 nan 4.420 nan 0.000 0.272 6 P C -0.672 176.666 177.300 0.064 0.000 1.230 6 P CA 0.159 63.344 63.100 0.141 0.000 0.788 6 P CB 0.810 32.596 31.700 0.144 0.000 0.949 7 I N 0.273 120.881 120.570 0.062 0.000 2.545 7 I HA 0.530 4.702 4.170 0.002 0.000 0.292 7 I C -0.312 175.815 176.117 0.017 0.000 1.040 7 I CA -1.021 60.285 61.300 0.011 0.000 1.068 7 I CB 2.208 40.250 38.000 0.070 0.000 1.251 7 I HN 0.292 nan 8.210 nan 0.000 0.424 8 A N 4.881 127.676 122.820 -0.040 0.000 2.311 8 A HA 0.895 5.216 4.320 0.002 0.000 0.306 8 A C -0.682 177.036 177.584 0.223 0.000 1.189 8 A CA -0.463 51.616 52.037 0.071 0.000 0.791 8 A CB 1.123 20.012 19.000 -0.184 0.000 1.172 8 A HN 0.768 nan 8.150 nan 0.000 0.481 9 A N 1.835 124.839 122.820 0.307 0.000 2.343 9 A HA 0.843 5.164 4.320 0.002 0.000 0.316 9 A C -0.021 177.544 177.584 -0.032 0.000 1.104 9 A CA 0.022 52.132 52.037 0.120 0.000 0.768 9 A CB 1.217 20.249 19.000 0.054 0.000 1.213 9 A HN 2.110 nan 8.150 nan 0.000 0.456 10 A N 2.157 124.729 122.820 -0.414 0.000 2.318 10 A HA 0.672 4.993 4.320 0.002 0.000 0.324 10 A C -0.429 177.032 177.584 -0.204 0.000 1.170 10 A CA -0.615 51.071 52.037 -0.585 0.000 0.810 10 A CB 0.464 18.793 19.000 -1.118 0.000 1.198 10 A HN 0.783 nan 8.150 nan 0.000 0.484 11 N N 2.176 120.803 118.700 -0.122 0.000 2.511 11 N HA 0.180 4.921 4.740 0.002 0.000 0.249 11 N C -0.747 174.760 175.510 -0.005 0.000 0.971 11 N CA -0.397 52.609 53.050 -0.074 0.000 0.938 11 N CB 0.559 38.943 38.487 -0.171 0.000 1.131 11 N HN 0.758 nan 8.380 nan 0.000 0.505 12 W N 5.828 127.061 121.300 -0.111 0.000 2.308 12 W HA 0.161 4.822 4.660 0.002 0.000 0.324 12 W C -0.218 176.262 176.519 -0.066 0.000 1.387 12 W CA -0.176 57.123 57.345 -0.076 0.000 1.250 12 W CB 0.544 29.973 29.460 -0.051 0.000 1.257 12 W HN 0.513 nan 8.180 nan 0.000 0.554 16 G N 0.420 109.129 108.800 -0.151 0.000 2.194 16 G HA2 0.055 4.016 3.960 0.002 0.000 0.236 16 G HA3 0.055 4.016 3.960 0.002 0.000 0.236 16 G C 0.815 175.619 174.900 -0.161 0.000 0.987 16 G CA 0.884 45.916 45.100 -0.113 0.000 0.635 16 G HN 2.250 nan 8.290 nan 0.000 0.520 17 S N 1.174 116.673 115.700 -0.335 0.000 2.561 17 S HA 0.325 4.796 4.470 0.002 0.000 0.294 17 S C 0.032 174.578 174.600 -0.090 0.000 1.294 17 S CA 0.500 58.505 58.200 -0.324 0.000 1.055 17 S CB 0.975 63.736 63.200 -0.731 0.000 0.819 17 S HN 0.196 nan 8.310 nan 0.000 0.503 18 P HA 0.172 nan 4.420 nan 0.000 0.231 18 P C -0.326 176.994 177.300 0.033 0.000 1.168 18 P CA 0.403 63.502 63.100 -0.002 0.000 0.779 18 P CB 0.071 31.765 31.700 -0.009 0.000 0.844 19 D N -0.421 120.015 120.400 0.060 0.000 2.313 19 D HA 0.089 4.730 4.640 0.002 0.000 0.247 19 D C 0.174 176.545 176.300 0.118 0.000 1.094 19 D CA 0.062 54.112 54.000 0.083 0.000 0.925 19 D CB 0.993 41.850 40.800 0.095 0.000 1.188 19 D HN -0.127 nan 8.370 nan 0.000 0.430 20 S N 1.151 116.873 115.700 0.037 0.000 2.474 20 S HA 0.027 4.499 4.470 0.002 0.000 0.276 20 S C 1.114 175.662 174.600 -0.087 0.000 1.227 20 S CA -0.751 57.441 58.200 -0.014 0.000 1.050 20 S CB 0.466 63.639 63.200 -0.045 0.000 0.939 20 S HN 0.371 nan 8.310 nan 0.000 0.490 21 L N 6.296 127.401 121.223 -0.197 0.000 2.042 21 L HA -0.062 4.279 4.340 0.002 0.000 0.210 21 L C 2.566 179.239 176.870 -0.328 0.000 1.076 21 L CA 2.735 57.318 54.840 -0.429 0.000 0.749 21 L CB -1.351 40.222 42.059 -0.810 0.000 0.893 21 L HN 0.913 nan 8.230 nan 0.000 0.432 22 S N -1.343 114.210 115.700 -0.246 0.000 2.368 22 S HA -0.222 4.249 4.470 0.002 0.000 0.225 22 S C 1.826 176.313 174.600 -0.189 0.000 1.030 22 S CA 1.294 59.376 58.200 -0.196 0.000 0.999 22 S CB -0.827 62.289 63.200 -0.139 0.000 0.844 22 S HN 0.626 nan 8.310 nan 0.000 0.459 23 E N 1.264 121.366 120.200 -0.164 0.000 2.077 23 E HA -0.052 4.300 4.350 0.002 0.000 0.193 23 E C 2.161 178.619 176.600 -0.237 0.000 0.989 23 E CA 1.286 57.594 56.400 -0.154 0.000 0.800 23 E CB -0.389 29.248 29.700 -0.104 0.000 0.746 23 E HN 0.513 nan 8.360 nan 0.000 0.452 24 L N 0.663 121.699 121.223 -0.312 0.000 2.046 24 L HA -0.197 4.144 4.340 0.002 0.000 0.208 24 L C 2.473 178.809 176.870 -0.891 0.000 1.077 24 L CA 0.942 55.438 54.840 -0.573 0.000 0.747 24 L CB -0.336 41.416 42.059 -0.511 0.000 0.896 24 L HN 0.165 nan 8.230 nan 0.000 0.432 25 I N -0.236 119.987 120.570 -0.579 0.000 2.226 25 I HA -0.305 3.866 4.170 0.002 0.000 0.245 25 I C 2.079 178.031 176.117 -0.275 0.000 1.100 25 I CA 1.142 62.195 61.300 -0.411 0.000 1.374 25 I CB -0.421 37.430 38.000 -0.248 0.000 1.057 25 I HN 0.277 nan 8.210 nan 0.000 0.413 26 D N 0.771 121.036 120.400 -0.226 0.000 2.104 26 D HA -0.195 4.446 4.640 0.002 0.000 0.194 26 D C 2.009 178.240 176.300 -0.114 0.000 0.994 26 D CA 1.164 55.081 54.000 -0.139 0.000 0.830 26 D CB -0.410 40.322 40.800 -0.112 0.000 0.959 26 D HN 0.187 nan 8.370 nan 0.000 0.452 27 L N 0.244 121.366 121.223 -0.168 0.000 2.012 27 L HA -0.183 4.158 4.340 0.002 0.000 0.210 27 L C 2.047 178.967 176.870 0.083 0.000 1.073 27 L CA 1.630 56.430 54.840 -0.066 0.000 0.748 27 L CB -0.700 41.298 42.059 -0.103 0.000 0.891 27 L HN -0.120 nan 8.230 nan 0.000 0.431 28 F N 0.363 120.245 119.950 -0.113 0.000 2.102 28 F HA -0.171 4.358 4.527 0.003 0.000 0.298 28 F C 2.460 178.105 175.800 -0.259 0.000 1.105 28 F CA 1.155 59.000 58.000 -0.259 0.000 1.239 28 F CB -1.709 36.981 39.000 -0.517 0.000 0.991 28 F HN 0.257 nan 8.300 nan 0.000 0.474 29 N N 0.084 118.782 118.700 -0.004 0.000 2.289 29 N HA -0.144 4.598 4.740 0.002 0.000 0.184 29 N C 1.914 177.485 175.510 0.102 0.000 1.016 29 N CA 1.485 54.557 53.050 0.038 0.000 0.872 29 N CB -0.591 37.880 38.487 -0.027 0.000 0.973 29 N HN 0.327 nan 8.380 nan 0.000 0.433 30 S N -1.511 114.235 115.700 0.077 0.000 2.558 30 S HA 0.097 4.568 4.470 0.002 0.000 0.217 30 S C 0.718 175.384 174.600 0.111 0.000 0.975 30 S CA -0.213 58.029 58.200 0.069 0.000 0.912 30 S CB -0.157 63.065 63.200 0.036 0.000 0.776 30 S HN -0.026 nan 8.310 nan 0.000 0.526 31 T N 2.840 117.497 114.554 0.172 0.000 2.869 31 T HA 0.394 4.745 4.350 0.002 0.000 0.295 31 T C -0.124 174.713 174.700 0.228 0.000 0.987 31 T CA -0.207 61.991 62.100 0.163 0.000 1.109 31 T CB 1.386 70.336 68.868 0.137 0.000 0.932 31 T HN 0.318 nan 8.240 nan 0.000 0.518 32 S N 3.226 119.015 115.700 0.149 0.000 2.489 32 S HA 0.531 5.002 4.470 0.002 0.000 0.277 32 S C -0.432 174.244 174.600 0.126 0.000 1.230 32 S CA -0.753 57.532 58.200 0.141 0.000 1.053 32 S CB -0.355 62.894 63.200 0.081 0.000 0.955 32 S HN 0.535 nan 8.310 nan 0.000 0.488 33 I N 5.262 125.920 120.570 0.147 0.000 2.468 33 I HA 0.371 4.542 4.170 0.002 0.000 0.285 33 I C 0.291 176.438 176.117 0.050 0.000 1.039 33 I CA -0.516 60.824 61.300 0.067 0.000 1.074 33 I CB 1.932 39.927 38.000 -0.009 0.000 1.228 33 I HN 0.644 nan 8.210 nan 0.000 0.436 34 N N 4.700 123.447 118.700 0.078 0.000 2.203 34 N HA 0.082 4.824 4.740 0.002 0.000 0.207 34 N C -0.222 175.360 175.510 0.120 0.000 1.130 34 N CA -0.013 53.088 53.050 0.084 0.000 0.861 34 N CB 0.532 39.069 38.487 0.083 0.000 1.005 34 N HN 0.646 nan 8.380 nan 0.000 0.507 35 H N -1.291 117.773 119.070 -0.011 0.000 2.771 35 H HA 0.286 4.843 4.556 0.002 0.000 0.367 35 H C -1.088 174.228 175.328 -0.020 0.000 1.172 35 H CA -0.559 55.479 56.048 -0.018 0.000 1.186 35 H CB 1.203 30.944 29.762 -0.035 0.000 1.790 35 H HN -0.248 nan 8.280 nan 0.000 0.556 36 D N 1.515 121.911 120.400 -0.006 0.000 2.346 36 D HA 0.209 4.850 4.640 0.002 0.000 0.267 36 D C -0.787 175.444 176.300 -0.116 0.000 1.320 36 D CA 0.277 54.244 54.000 -0.055 0.000 0.951 36 D CB -0.202 40.613 40.800 0.025 0.000 1.079 36 D HN 0.386 nan 8.370 nan 0.000 0.509 37 V N 4.061 123.822 119.914 -0.255 0.000 2.777 37 V HA 0.287 4.408 4.120 0.002 0.000 0.306 37 V C -1.228 174.725 176.094 -0.234 0.000 1.112 37 V CA -0.839 61.322 62.300 -0.231 0.000 0.917 37 V CB 2.181 33.796 31.823 -0.347 0.000 1.018 37 V HN 0.416 nan 8.190 nan 0.000 0.426 38 Q N 5.252 124.946 119.800 -0.176 0.000 2.323 38 Q HA 0.454 4.795 4.340 0.002 0.000 0.257 38 Q C -0.746 175.023 176.000 -0.385 0.000 1.022 38 Q CA 0.098 55.758 55.803 -0.239 0.000 0.919 38 Q CB 0.532 29.175 28.738 -0.159 0.000 1.220 38 Q HN 0.904 nan 8.270 nan 0.000 0.427 39 C N 3.625 122.586 119.300 -0.565 0.000 2.365 39 C HA 0.795 5.257 4.460 0.002 0.000 0.351 39 C C -0.407 174.186 174.990 -0.663 0.000 1.240 39 C CA -0.824 57.726 59.018 -0.780 0.000 2.062 39 C CB 0.549 27.277 27.740 -1.686 0.000 2.387 39 C HN 0.661 nan 8.230 nan 0.000 0.537 40 V N 3.228 122.882 119.914 -0.434 0.000 2.638 40 V HA 0.514 4.635 4.120 0.002 0.000 0.306 40 V C -0.604 175.406 176.094 -0.139 0.000 1.052 40 V CA -0.466 61.632 62.300 -0.337 0.000 0.885 40 V CB 1.840 33.420 31.823 -0.404 0.000 0.999 40 V HN 0.647 nan 8.190 nan 0.000 0.424 41 V N 3.774 123.673 119.914 -0.026 0.000 2.326 41 V HA 0.724 4.845 4.120 0.002 0.000 0.281 41 V C 0.408 176.519 176.094 0.029 0.000 1.015 41 V CA -0.438 61.877 62.300 0.025 0.000 0.823 41 V CB 1.563 33.481 31.823 0.157 0.000 1.009 41 V HN 1.019 nan 8.190 nan 0.000 0.436 42 A N 3.932 126.765 122.820 0.022 0.000 2.301 42 A HA 0.813 5.134 4.320 0.002 0.000 0.298 42 A C 0.129 177.767 177.584 0.090 0.000 1.185 42 A CA -0.224 51.848 52.037 0.060 0.000 0.830 42 A CB 1.226 20.255 19.000 0.047 0.000 1.112 42 A HN 0.783 nan 8.150 nan 0.000 0.508 43 S N 1.195 116.950 115.700 0.091 0.000 2.542 43 S HA 0.703 5.174 4.470 0.002 0.000 0.293 43 S C 0.257 174.938 174.600 0.136 0.000 1.089 43 S CA 0.019 58.275 58.200 0.094 0.000 0.961 43 S CB 1.045 64.251 63.200 0.011 0.000 1.062 43 S HN 1.222 nan 8.310 nan 0.000 0.483 44 T N 1.897 116.580 114.554 0.215 0.000 2.860 44 T HA 0.239 4.590 4.350 0.002 0.000 0.299 44 T C 1.054 175.839 174.700 0.140 0.000 1.045 44 T CA -0.356 61.862 62.100 0.197 0.000 1.071 44 T CB 0.077 69.103 68.868 0.263 0.000 0.985 44 T HN 0.615 nan 8.240 nan 0.000 0.537 45 F N 1.311 121.257 119.950 -0.007 0.000 2.120 45 F HA -0.131 4.397 4.527 0.002 0.000 0.300 45 F C 2.377 178.125 175.800 -0.087 0.000 1.095 45 F CA 1.698 59.669 58.000 -0.047 0.000 1.249 45 F CB -0.444 38.516 39.000 -0.066 0.000 0.995 45 F HN 0.417 nan 8.300 nan 0.000 0.480 46 V N -0.337 119.557 119.914 -0.033 0.000 2.594 46 V HA -0.264 3.857 4.120 0.002 0.000 0.253 46 V C 1.753 177.615 176.094 -0.386 0.000 1.069 46 V CA 2.035 64.197 62.300 -0.229 0.000 1.082 46 V CB -0.695 30.958 31.823 -0.283 0.000 0.680 46 V HN 0.431 nan 8.190 nan 0.000 0.469 47 H N -1.768 117.227 119.070 -0.124 0.000 2.652 47 H HA 0.201 4.759 4.556 0.002 0.000 0.274 47 H C 1.747 176.965 175.328 -0.183 0.000 1.021 47 H CA 0.130 56.074 56.048 -0.173 0.000 1.187 47 H CB 0.739 30.349 29.762 -0.254 0.000 1.505 47 H HN 0.328 nan 8.280 nan 0.000 0.530 48 L N 1.468 122.614 121.223 -0.128 0.000 1.971 48 L HA -0.150 4.191 4.340 0.002 0.000 0.215 48 L C 2.511 179.373 176.870 -0.015 0.000 1.072 48 L CA 2.052 56.831 54.840 -0.103 0.000 0.758 48 L CB -0.900 41.009 42.059 -0.250 0.000 0.889 48 L HN 0.207 nan 8.230 nan 0.000 0.433 49 A N -1.215 121.565 122.820 -0.067 0.000 1.908 49 A HA -0.271 4.050 4.320 0.002 0.000 0.218 49 A C 2.255 179.871 177.584 0.053 0.000 1.181 49 A CA 2.254 54.347 52.037 0.093 0.000 0.627 49 A CB -0.545 18.466 19.000 0.018 0.000 0.818 49 A HN 0.506 nan 8.150 nan 0.000 0.445 50 M N -0.733 118.864 119.600 -0.005 0.000 2.082 50 M HA -0.164 4.317 4.480 0.002 0.000 0.258 50 M C 2.302 178.577 176.300 -0.042 0.000 1.071 50 M CA 2.316 57.603 55.300 -0.022 0.000 1.103 50 M CB -1.010 31.576 32.600 -0.024 0.000 1.307 50 M HN 0.412 nan 8.290 nan 0.000 0.409 51 T N 0.275 114.794 114.554 -0.059 0.000 2.665 51 T HA -0.226 4.126 4.350 0.002 0.000 0.268 51 T C 1.755 176.440 174.700 -0.024 0.000 1.035 51 T CA 1.783 63.840 62.100 -0.072 0.000 1.151 51 T CB -0.335 68.483 68.868 -0.084 0.000 0.862 51 T HN 0.370 nan 8.240 nan 0.000 0.438 52 K N 0.730 121.140 120.400 0.017 0.000 2.057 52 K HA -0.199 4.122 4.320 0.002 0.000 0.207 52 K C 2.365 178.954 176.600 -0.019 0.000 1.049 52 K CA 1.715 58.010 56.287 0.014 0.000 0.931 52 K CB -0.084 32.438 32.500 0.037 0.000 0.714 52 K HN 0.220 nan 8.250 nan 0.000 0.440 53 E N 0.705 120.896 120.200 -0.014 0.000 2.106 53 E HA -0.141 4.210 4.350 0.002 0.000 0.192 53 E C 1.831 178.410 176.600 -0.037 0.000 0.984 53 E CA 1.377 57.760 56.400 -0.028 0.000 0.806 53 E CB 0.098 29.789 29.700 -0.015 0.000 0.750 53 E HN 0.199 nan 8.360 nan 0.000 0.458 54 R N -0.416 120.057 120.500 -0.045 0.000 2.127 54 R HA 0.104 4.445 4.340 0.002 0.000 0.217 54 R C 0.381 176.645 176.300 -0.059 0.000 1.074 54 R CA 0.010 56.074 56.100 -0.059 0.000 0.991 54 R CB -0.597 29.653 30.300 -0.084 0.000 0.895 54 R HN 0.207 nan 8.270 nan 0.000 0.450 55 L N 1.833 123.028 121.223 -0.047 0.000 2.319 55 L HA 0.044 4.385 4.340 0.002 0.000 0.280 55 L C 0.709 177.570 176.870 -0.015 0.000 1.099 55 L CA 0.512 55.329 54.840 -0.039 0.000 0.828 55 L CB 1.341 43.398 42.059 -0.004 0.000 1.150 55 L HN 0.086 nan 8.230 nan 0.000 0.442 56 S N 1.939 117.632 115.700 -0.013 0.000 2.817 56 S HA 0.138 4.609 4.470 0.002 0.000 0.262 56 S C 0.519 175.144 174.600 0.041 0.000 1.051 56 S CA -0.329 57.875 58.200 0.006 0.000 1.185 56 S CB -0.498 62.690 63.200 -0.021 0.000 1.152 56 S HN 0.728 nan 8.310 nan 0.000 0.653 57 H N 3.832 122.873 119.070 -0.047 0.000 3.034 57 H HA 0.182 4.739 4.556 0.002 0.000 0.324 57 H C -1.887 173.502 175.328 0.103 0.000 1.015 57 H CA -0.401 55.652 56.048 0.008 0.000 1.429 57 H CB 1.235 30.952 29.762 -0.076 0.000 1.429 57 H HN 0.067 nan 8.280 nan 0.000 0.585 58 P HA -0.098 nan 4.420 nan 0.000 0.219 58 P C 0.689 178.129 177.300 0.233 0.000 1.146 58 P CA 1.572 64.731 63.100 0.098 0.000 0.808 58 P CB 0.266 31.952 31.700 -0.023 0.000 0.779 59 K N -2.179 118.532 120.400 0.517 0.000 2.404 59 K HA 0.123 4.444 4.320 0.002 0.000 0.194 59 K C -0.007 176.626 176.600 0.056 0.000 1.023 59 K CA 0.038 56.462 56.287 0.228 0.000 1.094 59 K CB 0.044 32.620 32.500 0.128 0.000 0.841 59 K HN 0.152 nan 8.250 nan 0.000 0.523 60 F N 1.029 120.994 119.950 0.026 0.000 2.450 60 F HA 0.239 4.768 4.527 0.003 0.000 0.332 60 F C 0.289 176.045 175.800 -0.074 0.000 1.093 60 F CA -1.309 56.653 58.000 -0.063 0.000 1.003 60 F CB 1.380 40.364 39.000 -0.026 0.000 1.151 60 F HN -0.297 nan 8.300 nan 0.000 0.474 61 V N 1.030 120.915 119.914 -0.047 0.000 2.960 61 V HA 0.700 4.822 4.120 0.002 0.000 0.315 61 V C -0.476 175.592 176.094 -0.043 0.000 1.087 61 V CA -1.122 61.136 62.300 -0.070 0.000 0.982 61 V CB 1.903 33.578 31.823 -0.246 0.000 1.039 61 V HN 0.551 nan 8.190 nan 0.000 0.437 62 I N 2.270 122.862 120.570 0.036 0.000 2.499 62 I HA 0.797 4.968 4.170 0.002 0.000 0.296 62 I C 0.573 176.769 176.117 0.131 0.000 0.992 62 I CA -0.036 61.309 61.300 0.076 0.000 1.297 62 I CB 1.574 39.631 38.000 0.096 0.000 1.410 62 I HN 1.052 nan 8.210 nan 0.000 0.507 63 A N 3.675 126.581 122.820 0.143 0.000 2.435 63 A HA 0.924 5.245 4.320 0.002 0.000 0.304 63 A C -0.518 177.180 177.584 0.191 0.000 1.064 63 A CA -0.588 51.591 52.037 0.237 0.000 0.727 63 A CB 1.325 20.466 19.000 0.234 0.000 1.284 63 A HN 0.803 nan 8.150 nan 0.000 0.415 64 A N 0.703 123.654 122.820 0.218 0.000 2.246 64 A HA 0.722 5.043 4.320 0.002 0.000 0.291 64 A C -0.116 177.521 177.584 0.090 0.000 1.103 64 A CA -0.395 51.732 52.037 0.151 0.000 0.844 64 A CB 0.481 19.577 19.000 0.161 0.000 1.136 64 A HN 0.827 nan 8.150 nan 0.000 0.500 65 Q N -0.071 119.764 119.800 0.058 0.000 2.375 65 Q HA 0.382 4.723 4.340 0.002 0.000 0.271 65 Q C -0.608 175.369 176.000 -0.038 0.000 1.074 65 Q CA -1.040 54.767 55.803 0.006 0.000 0.808 65 Q CB 1.704 30.444 28.738 0.003 0.000 1.327 65 Q HN 0.756 nan 8.270 nan 0.000 0.441 66 N N -1.061 117.594 118.700 -0.075 0.000 2.929 66 N HA -0.208 4.533 4.740 0.002 0.000 0.234 66 N C -0.338 175.095 175.510 -0.130 0.000 0.908 66 N CA 1.341 54.324 53.050 -0.112 0.000 0.993 66 N CB -1.198 37.201 38.487 -0.146 0.000 1.075 66 N HN 0.777 nan 8.380 nan 0.000 0.603 67 A N 0.547 123.291 122.820 -0.128 0.000 2.567 67 A HA 0.468 4.789 4.320 0.002 0.000 0.240 67 A C 1.412 178.901 177.584 -0.157 0.000 1.053 67 A CA 1.163 53.114 52.037 -0.143 0.000 0.755 67 A CB 0.097 19.014 19.000 -0.139 0.000 0.978 67 A HN 0.476 nan 8.150 nan 0.000 0.507 68 G N 1.489 110.210 108.800 -0.132 0.000 3.651 68 G HA2 0.121 4.082 3.960 0.002 0.000 0.267 68 G HA3 0.121 4.082 3.960 0.002 0.000 0.267 68 G C 0.179 175.024 174.900 -0.092 0.000 1.009 68 G CA -0.067 44.965 45.100 -0.114 0.000 0.866 68 G HN 0.745 nan 8.290 nan 0.000 0.488 69 N N 1.001 119.647 118.700 -0.090 0.000 2.392 69 N HA 0.434 5.176 4.740 0.002 0.000 0.283 69 N C 1.369 176.851 175.510 -0.047 0.000 1.003 69 N CA 0.166 53.177 53.050 -0.066 0.000 0.892 69 N CB 2.025 40.468 38.487 -0.072 0.000 1.193 69 N HN -0.075 nan 8.380 nan 0.000 0.487 70 A N 3.715 126.517 122.820 -0.030 0.000 1.917 70 A HA -0.211 4.111 4.320 0.002 0.000 0.219 70 A C 1.444 179.036 177.584 0.013 0.000 1.182 70 A CA 1.733 53.767 52.037 -0.006 0.000 0.633 70 A CB -0.324 18.674 19.000 -0.003 0.000 0.819 70 A HN 0.800 nan 8.150 nan 0.000 0.448 71 D N 0.162 120.563 120.400 0.002 0.000 2.117 71 D HA 0.093 4.734 4.640 0.002 0.000 0.198 71 D C 1.437 177.751 176.300 0.023 0.000 0.982 71 D CA 1.134 55.142 54.000 0.013 0.000 0.828 71 D CB -0.630 40.168 40.800 -0.002 0.000 0.967 71 D HN 0.500 nan 8.370 nan 0.000 0.464 81 A N -0.022 122.906 122.820 0.180 0.000 1.933 81 A HA -0.211 4.110 4.320 0.002 0.000 0.218 81 A C 2.322 179.993 177.584 0.146 0.000 1.175 81 A CA 2.562 54.688 52.037 0.148 0.000 0.628 81 A CB -0.544 18.508 19.000 0.088 0.000 0.814 81 A HN 0.403 nan 8.150 nan 0.000 0.444 82 S N -0.508 115.275 115.700 0.139 0.000 2.368 82 S HA -0.104 4.367 4.470 0.002 0.000 0.225 82 S C 1.964 176.687 174.600 0.205 0.000 1.030 82 S CA 1.392 59.676 58.200 0.140 0.000 0.999 82 S CB -0.512 62.751 63.200 0.105 0.000 0.844 82 S HN 0.487 nan 8.310 nan 0.000 0.459 83 L N 1.033 122.413 121.223 0.262 0.000 2.012 83 L HA -0.134 4.207 4.340 0.002 0.000 0.210 83 L C 2.940 179.999 176.870 0.315 0.000 1.073 83 L CA 1.395 56.448 54.840 0.355 0.000 0.748 83 L CB -0.504 41.843 42.059 0.480 0.000 0.891 83 L HN 0.225 nan 8.230 nan 0.000 0.431 84 K N -0.001 120.531 120.400 0.220 0.000 2.009 84 K HA -0.203 4.118 4.320 0.002 0.000 0.210 84 K C 1.775 178.394 176.600 0.032 0.000 1.049 84 K CA 1.596 57.861 56.287 -0.036 0.000 0.929 84 K CB -0.636 31.793 32.500 -0.120 0.000 0.714 84 K HN 0.267 nan 8.250 nan 0.000 0.440 85 D N -0.025 120.429 120.400 0.090 0.000 2.158 85 D HA -0.179 4.463 4.640 0.002 0.000 0.197 85 D C 1.522 177.900 176.300 0.130 0.000 0.995 85 D CA 0.798 54.853 54.000 0.092 0.000 0.846 85 D CB -0.251 40.613 40.800 0.107 0.000 0.941 85 D HN 0.138 nan 8.370 nan 0.000 0.456 86 F N -0.076 119.890 119.950 0.027 0.000 2.802 86 F HA 0.208 4.736 4.527 0.002 0.000 0.300 86 F C 1.502 177.311 175.800 0.013 0.000 1.168 86 F CA 0.967 58.980 58.000 0.023 0.000 1.433 86 F CB 0.235 39.257 39.000 0.037 0.000 1.115 86 F HN 0.063 nan 8.300 nan 0.000 0.582 87 G N 0.724 109.507 108.800 -0.029 0.000 2.132 87 G HA2 -0.214 3.747 3.960 0.002 0.000 0.234 87 G HA3 -0.214 3.747 3.960 0.002 0.000 0.234 87 G C -0.249 174.644 174.900 -0.010 0.000 0.989 87 G CA 0.142 45.187 45.100 -0.092 0.000 0.676 87 G HN 0.267 nan 8.290 nan 0.000 0.522 88 V N 0.395 120.369 119.914 0.100 0.000 2.383 88 V HA 0.398 4.519 4.120 0.002 0.000 0.275 88 V C 0.906 177.024 176.094 0.040 0.000 1.036 88 V CA 0.283 62.691 62.300 0.181 0.000 0.889 88 V CB 1.330 33.361 31.823 0.347 0.000 0.985 88 V HN 0.400 nan 8.190 nan 0.000 0.459 89 N N 2.452 121.213 118.700 0.102 0.000 2.197 89 N HA 0.183 4.924 4.740 0.002 0.000 0.201 89 N C -0.579 174.994 175.510 0.104 0.000 1.148 89 N CA -0.171 52.823 53.050 -0.092 0.000 0.883 89 N CB 0.556 39.057 38.487 0.023 0.000 1.012 89 N HN 0.601 nan 8.380 nan 0.000 0.507 90 W N 0.924 122.366 121.300 0.236 0.000 2.781 90 W HA 0.666 5.329 4.660 0.004 0.000 0.345 90 W C -0.671 176.050 176.519 0.337 0.000 1.085 90 W CA -0.680 56.834 57.345 0.281 0.000 1.198 90 W CB 1.265 30.811 29.460 0.143 0.000 1.423 90 W HN -0.307 nan 8.180 nan 0.000 0.532 91 I N 1.473 122.287 120.570 0.407 0.000 2.775 91 I HA 0.514 4.685 4.170 0.002 0.000 0.295 91 I C -1.599 174.594 176.117 0.128 0.000 1.287 91 I CA -1.019 60.380 61.300 0.165 0.000 1.029 91 I CB 1.685 39.597 38.000 -0.147 0.000 1.282 91 I HN 0.073 nan 8.210 nan 0.000 0.426 92 V N 7.357 127.321 119.914 0.084 0.000 2.427 92 V HA 0.538 4.659 4.120 0.002 0.000 0.286 92 V C -0.182 175.917 176.094 0.009 0.000 1.034 92 V CA -0.361 61.977 62.300 0.063 0.000 0.893 92 V CB 1.414 33.269 31.823 0.053 0.000 0.982 92 V HN 0.477 nan 8.190 nan 0.000 0.452 93 L N 2.987 124.215 121.223 0.008 0.000 2.371 93 L HA 0.784 5.125 4.340 0.002 0.000 0.262 93 L C 1.035 177.911 176.870 0.011 0.000 1.006 93 L CA -0.380 54.449 54.840 -0.019 0.000 0.818 93 L CB 2.036 44.061 42.059 -0.057 0.000 1.354 93 L HN 0.811 nan 8.230 nan 0.000 0.415 94 G N -0.239 108.562 108.800 0.002 0.000 2.148 94 G HA2 -0.264 3.697 3.960 0.002 0.000 0.254 94 G HA3 -0.264 3.697 3.960 0.002 0.000 0.254 94 G C 0.335 175.255 174.900 0.034 0.000 0.981 94 G CA 0.189 45.294 45.100 0.008 0.000 0.670 94 G HN 0.789 nan 8.290 nan 0.000 0.528 95 H N 1.182 120.230 119.070 -0.037 0.000 2.948 95 H HA 0.213 4.770 4.556 0.002 0.000 0.351 95 H C 2.257 177.572 175.328 -0.022 0.000 1.079 95 H CA 1.171 57.202 56.048 -0.029 0.000 1.407 95 H CB 0.849 30.592 29.762 -0.032 0.000 1.373 95 H HN 0.449 nan 8.280 nan 0.000 0.605 96 S N 3.299 118.742 115.700 -0.429 0.000 2.412 96 S HA -0.348 4.123 4.470 0.002 0.000 0.246 96 S C 1.774 176.305 174.600 -0.117 0.000 1.073 96 S CA 1.817 59.938 58.200 -0.132 0.000 1.186 96 S CB -0.506 62.650 63.200 -0.073 0.000 1.084 96 S HN 0.877 nan 8.310 nan 0.000 0.434 97 E N 2.253 122.306 120.200 -0.244 0.000 2.204 97 E HA -0.187 4.165 4.350 0.002 0.000 0.195 97 E C 1.932 178.317 176.600 -0.358 0.000 0.990 97 E CA 0.855 56.737 56.400 -0.864 0.000 0.821 97 E CB -0.486 28.878 29.700 -0.559 0.000 0.750 97 E HN 0.470 nan 8.360 nan 0.000 0.477 98 R N 1.075 121.544 120.500 -0.051 0.000 2.105 98 R HA -0.035 4.307 4.340 0.002 0.000 0.239 98 R C 2.458 178.771 176.300 0.022 0.000 1.135 98 R CA 1.486 57.615 56.100 0.048 0.000 0.967 98 R CB -0.721 29.563 30.300 -0.026 0.000 0.861 98 R HN 0.339 nan 8.270 nan 0.000 0.442 99 R N -0.121 120.361 120.500 -0.030 0.000 2.057 99 R HA -0.012 4.329 4.340 0.002 0.000 0.224 99 R C 2.362 178.704 176.300 0.070 0.000 1.136 99 R CA 1.418 57.533 56.100 0.026 0.000 0.968 99 R CB -0.394 29.941 30.300 0.058 0.000 0.863 99 R HN 0.457 nan 8.270 nan 0.000 0.433 100 W N -0.329 121.019 121.300 0.079 0.000 2.658 100 W HA -0.006 4.655 4.660 0.002 0.000 0.263 100 W C 1.002 177.574 176.519 0.088 0.000 1.274 100 W CA 0.220 57.604 57.345 0.065 0.000 1.343 100 W CB -0.300 29.192 29.460 0.053 0.000 1.106 100 W HN 0.084 nan 8.180 nan 0.000 0.615 101 Y N 0.153 120.189 120.300 -0.441 0.000 2.447 101 Y HA 0.107 4.658 4.550 0.002 0.000 0.286 101 Y C 2.114 177.768 175.900 -0.410 0.000 1.153 101 Y CA 0.914 58.719 58.100 -0.491 0.000 1.241 101 Y CB -1.013 36.786 38.460 -1.103 0.000 1.284 101 Y HN -0.244 nan 8.280 nan 0.000 0.520 102 Y N 0.694 120.849 120.300 -0.241 0.000 2.561 102 Y HA 0.194 4.746 4.550 0.002 0.000 0.291 102 Y C 1.932 177.724 175.900 -0.181 0.000 1.141 102 Y CA 0.942 58.906 58.100 -0.227 0.000 1.303 102 Y CB -0.294 38.102 38.460 -0.108 0.000 1.015 102 Y HN 0.364 nan 8.280 nan 0.000 0.547 103 G N 0.596 109.376 108.800 -0.033 0.000 2.147 103 G HA2 -0.291 3.671 3.960 0.002 0.000 0.244 103 G HA3 -0.291 3.671 3.960 0.002 0.000 0.244 103 G C -0.225 174.677 174.900 0.003 0.000 1.005 103 G CA -0.105 44.982 45.100 -0.023 0.000 0.713 103 G HN 0.438 nan 8.290 nan 0.000 0.515 104 E N 1.959 122.170 120.200 0.018 0.000 2.220 104 E HA 0.326 4.677 4.350 0.002 0.000 0.272 104 E C 1.346 177.949 176.600 0.005 0.000 1.099 104 E CA 0.508 56.910 56.400 0.003 0.000 0.907 104 E CB 0.435 30.131 29.700 -0.007 0.000 1.022 104 E HN 0.546 nan 8.360 nan 0.000 0.428 105 T N 0.915 115.470 114.554 0.001 0.000 2.754 105 T HA 0.060 4.411 4.350 0.002 0.000 0.286 105 T C 1.187 175.887 174.700 0.000 0.000 0.997 105 T CA -0.755 61.347 62.100 0.005 0.000 0.982 105 T CB 0.676 69.545 68.868 0.002 0.000 1.027 105 T HN 0.241 nan 8.240 nan 0.000 0.529 106 N N 0.872 119.574 118.700 0.003 0.000 2.094 106 N HA -0.121 4.620 4.740 0.002 0.000 0.191 106 N C 1.738 177.243 175.510 -0.008 0.000 1.023 106 N CA 1.492 54.540 53.050 -0.003 0.000 0.857 106 N CB -0.525 37.961 38.487 -0.002 0.000 1.013 106 N HN 0.682 nan 8.380 nan 0.000 0.426 107 E N 0.721 120.918 120.200 -0.005 0.000 2.072 107 E HA 0.019 4.371 4.350 0.002 0.000 0.191 107 E C 2.145 178.735 176.600 -0.016 0.000 0.985 107 E CA 0.399 56.795 56.400 -0.006 0.000 0.801 107 E CB -0.286 29.414 29.700 -0.001 0.000 0.750 107 E HN 0.362 nan 8.360 nan 0.000 0.452 108 I N 0.061 120.620 120.570 -0.018 0.000 2.163 108 I HA -0.278 3.894 4.170 0.002 0.000 0.243 108 I C 2.073 178.168 176.117 -0.036 0.000 1.085 108 I CA 0.826 62.110 61.300 -0.027 0.000 1.347 108 I CB -0.261 37.724 38.000 -0.025 0.000 1.044 108 I HN 0.004 nan 8.210 nan 0.000 0.408 109 V N 0.972 120.866 119.914 -0.032 0.000 2.295 109 V HA -0.319 3.802 4.120 0.002 0.000 0.246 109 V C 2.701 178.765 176.094 -0.050 0.000 1.049 109 V CA 2.056 64.332 62.300 -0.040 0.000 1.024 109 V CB -1.077 30.728 31.823 -0.030 0.000 0.648 109 V HN 0.518 nan 8.190 nan 0.000 0.447 110 A N -0.231 122.564 122.820 -0.041 0.000 1.933 110 A HA -0.249 4.072 4.320 0.002 0.000 0.218 110 A C 1.982 179.534 177.584 -0.055 0.000 1.175 110 A CA 2.016 54.024 52.037 -0.048 0.000 0.628 110 A CB -0.583 18.402 19.000 -0.025 0.000 0.814 110 A HN 0.547 nan 8.150 nan 0.000 0.444 111 D N -0.155 120.218 120.400 -0.045 0.000 2.117 111 D HA -0.103 4.538 4.640 0.002 0.000 0.198 111 D C 1.937 178.199 176.300 -0.063 0.000 0.982 111 D CA 1.290 55.262 54.000 -0.047 0.000 0.828 111 D CB -0.258 40.520 40.800 -0.037 0.000 0.967 111 D HN 0.483 nan 8.370 nan 0.000 0.464 112 K N 0.404 120.761 120.400 -0.072 0.000 2.057 112 K HA -0.068 4.253 4.320 0.002 0.000 0.207 112 K C 2.186 178.720 176.600 -0.109 0.000 1.049 112 K CA 0.558 56.789 56.287 -0.093 0.000 0.931 112 K CB -0.103 32.338 32.500 -0.098 0.000 0.714 112 K HN 0.005 nan 8.250 nan 0.000 0.440 113 V N 1.482 121.333 119.914 -0.104 0.000 2.343 113 V HA -0.273 3.849 4.120 0.002 0.000 0.247 113 V C 2.388 178.408 176.094 -0.123 0.000 1.051 113 V CA 2.095 64.321 62.300 -0.124 0.000 1.036 113 V CB -0.675 31.065 31.823 -0.138 0.000 0.654 113 V HN 0.365 nan 8.190 nan 0.000 0.451 114 A N -0.103 122.654 122.820 -0.105 0.000 1.902 114 A HA -0.099 4.222 4.320 0.002 0.000 0.217 114 A C 2.439 179.984 177.584 -0.064 0.000 1.181 114 A CA 2.062 54.046 52.037 -0.087 0.000 0.623 114 A CB -0.818 18.143 19.000 -0.065 0.000 0.818 114 A HN 0.565 nan 8.150 nan 0.000 0.443 115 A N -0.022 122.760 122.820 -0.063 0.000 1.883 115 A HA 0.107 4.429 4.320 0.002 0.000 0.217 115 A C 2.542 180.103 177.584 -0.038 0.000 1.186 115 A CA 2.374 54.382 52.037 -0.049 0.000 0.624 115 A CB -1.147 17.816 19.000 -0.061 0.000 0.822 115 A HN 1.084 nan 8.150 nan 0.000 0.444 116 A N -0.648 122.118 122.820 -0.090 0.000 1.858 116 A HA -0.037 4.285 4.320 0.002 0.000 0.216 116 A C 2.245 179.883 177.584 0.090 0.000 1.190 116 A CA 1.892 53.872 52.037 -0.095 0.000 0.617 116 A CB -1.124 17.716 19.000 -0.266 0.000 0.827 116 A HN 0.444 nan 8.150 nan 0.000 0.443 117 V N -0.094 119.820 119.914 -0.000 0.000 2.332 117 V HA -0.291 3.830 4.120 0.002 0.000 0.248 117 V C 3.014 179.119 176.094 0.018 0.000 1.055 117 V CA 2.069 64.365 62.300 -0.007 0.000 1.038 117 V CB -1.163 30.609 31.823 -0.085 0.000 0.651 117 V HN 0.632 nan 8.190 nan 0.000 0.450 118 A N -0.993 121.835 122.820 0.014 0.000 2.015 118 A HA -0.131 4.190 4.320 0.002 0.000 0.219 118 A C 2.225 179.838 177.584 0.048 0.000 1.163 118 A CA 1.768 53.816 52.037 0.018 0.000 0.646 118 A CB -0.374 18.630 19.000 0.006 0.000 0.806 118 A HN 0.503 nan 8.150 nan 0.000 0.448 119 S N -1.175 114.593 115.700 0.113 0.000 2.671 119 S HA 0.377 4.848 4.470 0.002 0.000 0.220 119 S C 1.212 175.869 174.600 0.095 0.000 0.951 119 S CA 0.627 58.919 58.200 0.154 0.000 0.932 119 S CB -0.103 63.269 63.200 0.287 0.000 0.777 119 S HN 1.542 nan 8.310 nan 0.000 0.508 120 G N 1.110 109.937 108.800 0.045 0.000 2.137 120 G HA2 -0.249 3.712 3.960 0.002 0.000 0.237 120 G HA3 -0.249 3.712 3.960 0.002 0.000 0.237 120 G C -0.104 174.685 174.900 -0.185 0.000 1.002 120 G CA -0.456 44.596 45.100 -0.080 0.000 0.702 120 G HN 0.430 nan 8.290 nan 0.000 0.515 121 F N 0.460 120.344 119.950 -0.110 0.000 2.375 121 F HA 0.677 5.205 4.527 0.002 0.000 0.333 121 F C 1.200 176.824 175.800 -0.294 0.000 1.104 121 F CA -0.771 57.131 58.000 -0.163 0.000 1.149 121 F CB 0.881 39.818 39.000 -0.106 0.000 1.190 121 F HN -0.065 nan 8.300 nan 0.000 0.533 122 M N 3.106 122.488 119.600 -0.364 0.000 2.185 122 M HA 0.288 4.769 4.480 0.002 0.000 0.357 122 M C -0.762 175.317 176.300 -0.368 0.000 1.260 122 M CA -0.350 54.535 55.300 -0.691 0.000 1.124 122 M CB 0.894 32.358 32.600 -1.894 0.000 1.600 122 M HN 0.152 nan 8.290 nan 0.000 0.467 123 V N 5.434 125.209 119.914 -0.231 0.000 2.409 123 V HA 0.457 4.578 4.120 0.002 0.000 0.291 123 V C 0.027 176.124 176.094 0.005 0.000 1.020 123 V CA -0.608 61.650 62.300 -0.070 0.000 0.848 123 V CB 1.900 33.665 31.823 -0.097 0.000 0.990 123 V HN 0.685 nan 8.190 nan 0.000 0.430 124 I N 4.607 125.244 120.570 0.111 0.000 2.291 124 I HA 0.538 4.709 4.170 0.002 0.000 0.290 124 I C 0.588 176.749 176.117 0.073 0.000 1.050 124 I CA -0.156 61.227 61.300 0.137 0.000 1.245 124 I CB 1.215 39.344 38.000 0.215 0.000 1.405 124 I HN 0.686 nan 8.210 nan 0.000 0.478 125 A N 6.573 129.418 122.820 0.041 0.000 2.249 125 A HA 0.529 4.850 4.320 0.002 0.000 0.314 125 A C -0.324 177.280 177.584 0.034 0.000 1.290 125 A CA -0.402 51.644 52.037 0.014 0.000 0.893 125 A CB 0.310 19.292 19.000 -0.031 0.000 1.165 125 A HN 0.777 nan 8.150 nan 0.000 0.530 126 C N 3.484 122.804 119.300 0.033 0.000 2.388 126 C HA 0.732 5.193 4.460 0.002 0.000 0.362 126 C C 0.542 175.531 174.990 -0.001 0.000 1.266 126 C CA -0.480 58.550 59.018 0.020 0.000 2.028 126 C CB -0.818 26.936 27.740 0.023 0.000 2.440 126 C HN 0.766 nan 8.230 nan 0.000 0.547 127 I N 0.365 120.937 120.570 0.003 0.000 3.145 127 I HA 1.046 5.217 4.170 0.002 0.000 0.313 127 I C -0.084 176.032 176.117 -0.002 0.000 1.122 127 I CA -0.591 60.719 61.300 0.017 0.000 0.987 127 I CB 2.252 40.283 38.000 0.052 0.000 1.236 127 I HN 0.841 nan 8.210 nan 0.000 0.453 128 G N 1.775 110.593 108.800 0.030 0.000 2.358 128 G HA2 0.300 4.261 3.960 0.002 0.000 0.303 128 G HA3 0.300 4.261 3.960 0.002 0.000 0.303 128 G C -1.851 173.073 174.900 0.041 0.000 1.537 128 G CA -0.656 44.448 45.100 0.007 0.000 0.928 128 G HN 1.011 nan 8.290 nan 0.000 0.656 129 E N -0.022 120.244 120.200 0.109 0.000 2.250 129 E HA 0.663 5.015 4.350 0.002 0.000 0.269 129 E C 0.593 177.284 176.600 0.152 0.000 1.018 129 E CA -0.011 56.478 56.400 0.149 0.000 0.873 129 E CB 1.245 31.082 29.700 0.229 0.000 1.134 129 E HN 0.873 nan 8.360 nan 0.000 0.403 130 T N -0.609 114.042 114.554 0.161 0.000 2.788 130 T HA 0.148 4.499 4.350 0.002 0.000 0.280 130 T C 1.240 176.120 174.700 0.300 0.000 0.984 130 T CA -0.562 61.642 62.100 0.173 0.000 0.972 130 T CB 0.631 69.552 68.868 0.089 0.000 1.039 130 T HN 0.420 nan 8.240 nan 0.000 0.530 131 L N 0.366 121.743 121.223 0.256 0.000 2.056 131 L HA -0.027 4.314 4.340 0.002 0.000 0.207 131 L C 2.859 179.749 176.870 0.032 0.000 1.078 131 L CA 1.695 56.621 54.840 0.144 0.000 0.749 131 L CB -1.104 40.998 42.059 0.071 0.000 0.901 131 L HN 0.865 nan 8.230 nan 0.000 0.433 132 Q N -0.008 119.813 119.800 0.035 0.000 2.096 132 Q HA -0.267 4.074 4.340 0.002 0.000 0.204 132 Q C 2.004 178.021 176.000 0.029 0.000 0.982 132 Q CA 2.330 58.141 55.803 0.014 0.000 0.850 132 Q CB -0.084 28.661 28.738 0.013 0.000 0.901 132 Q HN 0.704 nan 8.270 nan 0.000 0.422 133 E N -0.131 120.108 120.200 0.065 0.000 2.047 133 E HA -0.213 4.139 4.350 0.002 0.000 0.191 133 E C 2.121 178.770 176.600 0.081 0.000 0.987 133 E CA 1.182 57.628 56.400 0.076 0.000 0.799 133 E CB -0.166 29.594 29.700 0.100 0.000 0.752 133 E HN 0.141 nan 8.360 nan 0.000 0.449 134 R N 1.740 122.309 120.500 0.115 0.000 2.096 134 R HA -0.189 4.152 4.340 0.002 0.000 0.240 134 R C 1.666 177.957 176.300 -0.016 0.000 1.139 134 R CA 1.944 58.091 56.100 0.078 0.000 0.952 134 R CB -0.269 30.058 30.300 0.044 0.000 0.854 134 R HN 0.153 nan 8.270 nan 0.000 0.436 135 E N -0.406 119.761 120.200 -0.055 0.000 2.347 135 E HA -0.055 4.297 4.350 0.002 0.000 0.196 135 E C 0.848 177.429 176.600 -0.031 0.000 1.008 135 E CA 1.101 57.460 56.400 -0.068 0.000 0.852 135 E CB 0.151 29.799 29.700 -0.086 0.000 0.783 135 E HN 0.534 nan 8.360 nan 0.000 0.505 136 S N -1.090 114.605 115.700 -0.008 0.000 2.572 136 S HA 0.273 4.745 4.470 0.002 0.000 0.228 136 S C 1.311 175.917 174.600 0.010 0.000 0.963 136 S CA 0.099 58.300 58.200 0.001 0.000 0.939 136 S CB 0.675 63.879 63.200 0.007 0.000 0.804 136 S HN 0.265 nan 8.310 nan 0.000 0.480 137 G N 2.050 110.858 108.800 0.013 0.000 2.160 137 G HA2 -0.282 3.679 3.960 0.002 0.000 0.251 137 G HA3 -0.282 3.679 3.960 0.002 0.000 0.251 137 G C 0.589 175.510 174.900 0.034 0.000 1.008 137 G CA 0.269 45.382 45.100 0.021 0.000 0.724 137 G HN 0.575 nan 8.290 nan 0.000 0.514 138 R N -0.369 120.158 120.500 0.045 0.000 2.427 138 R HA 0.200 4.541 4.340 0.002 0.000 0.262 138 R C 2.133 178.473 176.300 0.068 0.000 0.943 138 R CA 0.536 56.665 56.100 0.049 0.000 1.081 138 R CB -0.014 30.313 30.300 0.045 0.000 1.166 138 R HN 0.328 nan 8.270 nan 0.000 0.534 139 T N 1.389 115.996 114.554 0.089 0.000 2.635 139 T HA -0.233 4.119 4.350 0.002 0.000 0.267 139 T C 2.061 176.809 174.700 0.080 0.000 1.040 139 T CA 1.895 64.069 62.100 0.124 0.000 1.156 139 T CB -0.114 68.853 68.868 0.164 0.000 0.863 139 T HN 0.403 nan 8.240 nan 0.000 0.430 140 A N 0.919 123.770 122.820 0.051 0.000 1.883 140 A HA -0.079 4.243 4.320 0.002 0.000 0.217 140 A C 2.618 180.205 177.584 0.006 0.000 1.186 140 A CA 1.698 53.748 52.037 0.021 0.000 0.624 140 A CB -1.095 17.920 19.000 0.024 0.000 0.822 140 A HN 0.362 nan 8.150 nan 0.000 0.444 141 V N -0.355 119.570 119.914 0.019 0.000 2.343 141 V HA -0.233 3.888 4.120 0.002 0.000 0.247 141 V C 2.561 178.654 176.094 -0.001 0.000 1.051 141 V CA 1.949 64.255 62.300 0.010 0.000 1.036 141 V CB -0.901 30.935 31.823 0.022 0.000 0.654 141 V HN 0.369 nan 8.190 nan 0.000 0.451 142 V N -0.350 119.576 119.914 0.021 0.000 2.261 142 V HA -0.225 3.897 4.120 0.002 0.000 0.246 142 V C 2.436 178.531 176.094 0.001 0.000 1.047 142 V CA 2.016 64.330 62.300 0.025 0.000 1.015 142 V CB -0.459 31.400 31.823 0.061 0.000 0.642 142 V HN 0.396 nan 8.190 nan 0.000 0.446 143 V N -0.238 119.682 119.914 0.009 0.000 2.343 143 V HA -0.238 3.883 4.120 0.002 0.000 0.247 143 V C 2.274 178.282 176.094 -0.142 0.000 1.051 143 V CA 1.928 64.217 62.300 -0.018 0.000 1.036 143 V CB -0.492 31.333 31.823 0.003 0.000 0.654 143 V HN 0.448 nan 8.190 nan 0.000 0.451 144 L N -0.590 120.518 121.223 -0.191 0.000 2.141 144 L HA -0.136 4.205 4.340 0.002 0.000 0.209 144 L C 2.569 179.223 176.870 -0.360 0.000 1.094 144 L CA 1.633 56.233 54.840 -0.400 0.000 0.763 144 L CB -0.923 40.944 42.059 -0.320 0.000 0.908 144 L HN 0.350 nan 8.230 nan 0.000 0.437 145 T N -0.768 113.685 114.554 -0.168 0.000 2.737 145 T HA -0.210 4.141 4.350 0.002 0.000 0.265 145 T C 1.903 176.540 174.700 -0.105 0.000 1.038 145 T CA 1.308 63.346 62.100 -0.102 0.000 1.144 145 T CB -0.141 68.705 68.868 -0.036 0.000 0.866 145 T HN 0.390 nan 8.240 nan 0.000 0.434 146 Q N 0.137 119.880 119.800 -0.094 0.000 2.084 146 Q HA 0.068 4.409 4.340 0.002 0.000 0.202 146 Q C 2.312 178.254 176.000 -0.097 0.000 0.978 146 Q CA 1.104 56.868 55.803 -0.066 0.000 0.844 146 Q CB -0.238 28.481 28.738 -0.031 0.000 0.898 146 Q HN 0.475 nan 8.270 nan 0.000 0.426 147 I N 0.141 120.597 120.570 -0.189 0.000 2.500 147 I HA -0.147 4.024 4.170 0.002 0.000 0.252 147 I C 2.021 177.996 176.117 -0.237 0.000 1.142 147 I CA 0.533 61.714 61.300 -0.199 0.000 1.451 147 I CB -0.013 37.834 38.000 -0.255 0.000 1.093 147 I HN 0.139 nan 8.210 nan 0.000 0.430 148 A N 0.681 123.269 122.820 -0.387 0.000 1.933 148 A HA -0.147 4.175 4.320 0.002 0.000 0.218 148 A C 2.439 180.073 177.584 0.082 0.000 1.175 148 A CA 1.624 53.600 52.037 -0.102 0.000 0.628 148 A CB -0.845 18.147 19.000 -0.013 0.000 0.814 148 A HN 0.525 nan 8.150 nan 0.000 0.444 149 A N -0.037 122.792 122.820 0.014 0.000 1.898 149 A HA -0.045 4.276 4.320 0.002 0.000 0.216 149 A C 2.099 179.707 177.584 0.040 0.000 1.181 149 A CA 1.435 53.491 52.037 0.032 0.000 0.620 149 A CB -0.558 18.444 19.000 0.004 0.000 0.819 149 A HN 0.489 nan 8.150 nan 0.000 0.442 150 I N -0.156 120.430 120.570 0.026 0.000 2.179 150 I HA -0.283 3.889 4.170 0.002 0.000 0.242 150 I C 2.951 179.101 176.117 0.055 0.000 1.088 150 I CA 1.139 62.439 61.300 -0.000 0.000 1.357 150 I CB -0.331 37.647 38.000 -0.037 0.000 1.051 150 I HN 0.342 nan 8.210 nan 0.000 0.409 151 A N 0.451 123.418 122.820 0.246 0.000 1.972 151 A HA -0.262 4.059 4.320 0.002 0.000 0.219 151 A C 2.351 180.110 177.584 0.292 0.000 1.169 151 A CA 1.772 54.092 52.037 0.472 0.000 0.635 151 A CB -0.557 18.913 19.000 0.785 0.000 0.810 151 A HN 0.384 nan 8.150 nan 0.000 0.446 152 K N -0.583 119.937 120.400 0.201 0.000 2.283 152 K HA -0.107 4.214 4.320 0.002 0.000 0.202 152 K C 0.896 177.548 176.600 0.086 0.000 1.048 152 K CA 1.159 57.530 56.287 0.139 0.000 0.948 152 K CB 0.046 32.611 32.500 0.108 0.000 0.742 152 K HN 0.195 nan 8.250 nan 0.000 0.458 153 K N 0.324 120.756 120.400 0.052 0.000 2.358 153 K HA 0.205 4.527 4.320 0.002 0.000 0.197 153 K C 0.158 176.751 176.600 -0.011 0.000 1.025 153 K CA 0.095 56.389 56.287 0.011 0.000 1.104 153 K CB 0.533 33.024 32.500 -0.015 0.000 0.855 153 K HN 0.147 nan 8.250 nan 0.000 0.531 154 L N 0.708 121.934 121.223 0.005 0.000 2.313 154 L HA 0.401 4.742 4.340 0.002 0.000 0.268 154 L C 0.246 177.163 176.870 0.078 0.000 1.010 154 L CA -0.892 53.930 54.840 -0.030 0.000 0.814 154 L CB 1.509 43.437 42.059 -0.218 0.000 1.304 154 L HN -0.212 nan 8.230 nan 0.000 0.441 155 K N 0.283 120.726 120.400 0.072 0.000 2.185 155 K HA 0.278 4.599 4.320 0.002 0.000 0.240 155 K C 0.359 177.093 176.600 0.223 0.000 0.983 155 K CA -0.817 55.544 56.287 0.124 0.000 0.873 155 K CB 2.248 34.791 32.500 0.071 0.000 1.118 155 K HN 0.402 nan 8.250 nan 0.000 0.441 156 K N 1.221 121.750 120.400 0.215 0.000 2.044 156 K HA -0.229 4.093 4.320 0.002 0.000 0.210 156 K C 1.771 178.529 176.600 0.265 0.000 1.049 156 K CA 1.968 58.409 56.287 0.256 0.000 0.927 156 K CB -0.209 32.353 32.500 0.104 0.000 0.713 156 K HN 0.690 nan 8.250 nan 0.000 0.443 157 A N 1.267 124.177 122.820 0.151 0.000 2.019 157 A HA -0.176 4.145 4.320 0.002 0.000 0.219 157 A C 1.466 179.114 177.584 0.106 0.000 1.164 157 A CA 1.916 54.019 52.037 0.110 0.000 0.644 157 A CB -0.453 18.583 19.000 0.061 0.000 0.805 157 A HN 0.435 nan 8.150 nan 0.000 0.449 158 D N -1.224 119.228 120.400 0.087 0.000 2.263 158 D HA -0.151 4.491 4.640 0.002 0.000 0.208 158 D C 1.353 177.622 176.300 -0.052 0.000 0.971 158 D CA 0.775 54.758 54.000 -0.029 0.000 0.867 158 D CB -0.353 40.368 40.800 -0.131 0.000 0.929 158 D HN 0.763 nan 8.370 nan 0.000 0.492 159 W N 1.591 122.895 121.300 0.006 0.000 2.465 159 W HA 0.044 4.703 4.660 -0.001 0.000 0.268 159 W C 2.395 178.914 176.519 0.000 0.000 1.242 159 W CA 0.795 58.147 57.345 0.012 0.000 1.248 159 W CB -0.276 29.199 29.460 0.025 0.000 1.118 159 W HN -0.077 nan 8.180 nan 0.000 0.587 160 A N 0.132 123.059 122.820 0.177 0.000 2.125 160 A HA -0.138 4.183 4.320 0.002 0.000 0.219 160 A C 1.779 179.375 177.584 0.020 0.000 1.156 160 A CA 1.224 53.318 52.037 0.094 0.000 0.671 160 A CB -0.299 18.739 19.000 0.063 0.000 0.794 160 A HN 0.077 nan 8.150 nan 0.000 0.459 161 K N -0.567 119.815 120.400 -0.029 0.000 2.373 161 K HA 0.316 4.637 4.320 0.002 0.000 0.202 161 K C -0.356 176.155 176.600 -0.149 0.000 1.025 161 K CA 0.119 56.335 56.287 -0.119 0.000 1.115 161 K CB 0.470 32.894 32.500 -0.127 0.000 0.858 161 K HN 0.270 nan 8.250 nan 0.000 0.525 162 V N 1.304 121.169 119.914 -0.082 0.000 2.667 162 V HA 0.433 4.554 4.120 0.002 0.000 0.308 162 V C -0.278 175.839 176.094 0.039 0.000 1.048 162 V CA -0.966 61.280 62.300 -0.089 0.000 0.928 162 V CB 2.437 34.111 31.823 -0.249 0.000 1.004 162 V HN -0.210 nan 8.190 nan 0.000 0.444 163 V N 4.695 124.641 119.914 0.053 0.000 2.638 163 V HA 0.497 4.619 4.120 0.002 0.000 0.306 163 V C -0.710 175.453 176.094 0.115 0.000 1.052 163 V CA -0.565 61.812 62.300 0.128 0.000 0.885 163 V CB 2.051 33.987 31.823 0.188 0.000 0.999 163 V HN 0.577 nan 8.190 nan 0.000 0.424 164 I N 3.615 124.262 120.570 0.128 0.000 2.353 164 I HA 0.634 4.806 4.170 0.002 0.000 0.293 164 I C 0.514 176.678 176.117 0.079 0.000 0.992 164 I CA -0.301 61.058 61.300 0.099 0.000 1.268 164 I CB 1.526 39.588 38.000 0.105 0.000 1.387 164 I HN 0.743 nan 8.210 nan 0.000 0.478 165 A N 7.139 130.004 122.820 0.075 0.000 2.273 165 A HA 0.398 4.720 4.320 0.002 0.000 0.315 165 A C -1.044 176.572 177.584 0.053 0.000 1.256 165 A CA -0.503 51.575 52.037 0.070 0.000 0.851 165 A CB 0.319 19.364 19.000 0.074 0.000 1.172 165 A HN 0.566 nan 8.150 nan 0.000 0.508 166 Y N 2.244 122.510 120.300 -0.058 0.000 2.383 166 Y HA 0.470 5.021 4.550 0.002 0.000 0.344 166 Y C -0.142 175.711 175.900 -0.077 0.000 0.986 166 Y CA -0.231 57.841 58.100 -0.046 0.000 1.175 166 Y CB 0.707 39.143 38.460 -0.039 0.000 1.152 166 Y HN 0.667 nan 8.280 nan 0.000 0.511 167 E N 8.751 128.440 120.200 -0.851 0.000 2.316 167 E HA 0.255 4.606 4.350 0.002 0.000 0.254 167 E C -2.798 173.264 176.600 -0.896 0.000 0.902 167 E CA -2.299 53.592 56.400 -0.849 0.000 0.801 167 E CB 1.553 30.953 29.700 -0.500 0.000 1.270 167 E HN 0.483 nan 8.360 nan 0.000 0.414 168 P HA -0.041 nan 4.420 nan 0.000 0.267 168 P C 0.994 177.820 177.300 -0.791 0.000 1.209 168 P CA -0.058 62.465 63.100 -0.961 0.000 0.763 168 P CB 0.889 31.625 31.700 -1.607 0.000 0.816 169 V N 3.956 123.599 119.914 -0.452 0.000 2.392 169 V HA -0.202 3.919 4.120 0.002 0.000 0.249 169 V C 1.875 177.862 176.094 -0.179 0.000 1.059 169 V CA 1.667 63.828 62.300 -0.231 0.000 1.051 169 V CB -1.347 30.439 31.823 -0.062 0.000 0.658 169 V HN 0.739 nan 8.190 nan 0.000 0.455 170 W N 0.526 121.802 121.300 -0.039 0.000 2.611 170 W HA 0.185 4.846 4.660 0.002 0.000 0.251 170 W C 1.718 178.234 176.519 -0.005 0.000 1.265 170 W CA 0.722 58.050 57.345 -0.028 0.000 1.295 170 W CB -0.677 28.778 29.460 -0.009 0.000 1.129 170 W HN 0.323 nan 8.180 nan 0.000 0.630 171 A N 0.789 123.432 122.820 -0.294 0.000 2.348 171 A HA 0.281 4.603 4.320 0.002 0.000 0.224 171 A C 0.708 178.227 177.584 -0.108 0.000 1.227 171 A CA -0.256 51.675 52.037 -0.176 0.000 0.885 171 A CB -0.403 18.341 19.000 -0.428 0.000 0.933 171 A HN 0.182 nan 8.150 nan 0.000 0.506 172 I N 0.669 121.166 120.570 -0.121 0.000 2.308 172 I HA 0.368 4.540 4.170 0.002 0.000 0.293 172 I C 1.419 177.534 176.117 -0.003 0.000 1.078 172 I CA 0.586 61.845 61.300 -0.068 0.000 1.292 172 I CB 0.488 38.442 38.000 -0.077 0.000 1.423 172 I HN 0.387 nan 8.210 nan 0.000 0.493 173 G N 4.232 113.038 108.800 0.010 0.000 2.162 173 G HA2 -0.345 3.616 3.960 0.002 0.000 0.260 173 G HA3 -0.345 3.616 3.960 0.002 0.000 0.260 173 G C 0.832 175.747 174.900 0.024 0.000 0.976 173 G CA 0.825 45.936 45.100 0.019 0.000 0.655 173 G HN 0.678 nan 8.290 nan 0.000 0.533 174 T N -3.147 111.429 114.554 0.037 0.000 3.037 174 T HA 0.440 4.792 4.350 0.002 0.000 0.251 174 T C 2.482 177.219 174.700 0.062 0.000 1.079 174 T CA 1.650 63.782 62.100 0.053 0.000 1.067 174 T CB 0.410 69.329 68.868 0.086 0.000 0.948 174 T HN 2.128 nan 8.240 nan 0.000 0.496 175 G N 1.717 110.556 108.800 0.065 0.000 2.179 175 G HA2 -0.291 3.670 3.960 0.002 0.000 0.260 175 G HA3 -0.291 3.670 3.960 0.002 0.000 0.260 175 G C 0.142 175.102 174.900 0.101 0.000 0.977 175 G CA 0.317 45.459 45.100 0.070 0.000 0.641 175 G HN 0.743 nan 8.290 nan 0.000 0.533 176 K N 1.193 121.678 120.400 0.142 0.000 2.180 176 K HA 0.532 4.853 4.320 0.002 0.000 0.250 176 K C 0.544 177.317 176.600 0.287 0.000 1.135 176 K CA -0.431 55.986 56.287 0.217 0.000 1.037 176 K CB 0.451 33.119 32.500 0.281 0.000 1.624 176 K HN 0.178 nan 8.250 nan 0.000 0.382 177 V N 3.136 123.183 119.914 0.222 0.000 2.811 177 V HA 0.265 4.387 4.120 0.002 0.000 0.302 177 V C 0.152 176.422 176.094 0.294 0.000 1.063 177 V CA -0.231 62.213 62.300 0.239 0.000 1.088 177 V CB 0.883 32.809 31.823 0.170 0.000 0.982 177 V HN 0.820 nan 8.190 nan 0.000 0.485 178 A N 4.856 127.845 122.820 0.280 0.000 2.483 178 A HA 0.465 4.786 4.320 0.002 0.000 0.238 178 A C 0.732 178.357 177.584 0.068 0.000 1.070 178 A CA 0.430 52.628 52.037 0.268 0.000 0.770 178 A CB -0.136 18.963 19.000 0.164 0.000 1.008 178 A HN 1.317 nan 8.150 nan 0.000 0.497 179 T N 0.332 114.947 114.554 0.101 0.000 2.766 179 T HA 0.318 4.669 4.350 0.002 0.000 0.295 179 T C -1.853 172.823 174.700 -0.041 0.000 1.024 179 T CA -0.814 61.302 62.100 0.027 0.000 1.018 179 T CB 0.246 69.139 68.868 0.041 0.000 1.002 179 T HN 0.363 nan 8.240 nan 0.000 0.532 180 P HA -0.150 nan 4.420 nan 0.000 0.217 180 P C 1.906 179.169 177.300 -0.061 0.000 1.150 180 P CA 1.031 64.087 63.100 -0.074 0.000 0.832 180 P CB -0.069 31.606 31.700 -0.041 0.000 0.787 181 Q N 0.326 120.112 119.800 -0.024 0.000 2.050 181 Q HA -0.253 4.089 4.340 0.002 0.000 0.202 181 Q C 2.015 178.020 176.000 0.008 0.000 0.980 181 Q CA 1.818 57.615 55.803 -0.009 0.000 0.840 181 Q CB -0.689 28.052 28.738 0.004 0.000 0.898 181 Q HN 0.301 nan 8.270 nan 0.000 0.424 182 Q N 0.156 119.980 119.800 0.041 0.000 2.050 182 Q HA -0.106 4.236 4.340 0.002 0.000 0.202 182 Q C 2.218 178.278 176.000 0.100 0.000 0.980 182 Q CA 1.601 57.468 55.803 0.108 0.000 0.840 182 Q CB -0.192 28.673 28.738 0.212 0.000 0.898 182 Q HN 0.566 nan 8.270 nan 0.000 0.424 183 A N 0.750 123.575 122.820 0.009 0.000 1.877 183 A HA -0.280 4.042 4.320 0.002 0.000 0.216 183 A C 2.037 179.549 177.584 -0.120 0.000 1.186 183 A CA 1.774 53.778 52.037 -0.055 0.000 0.620 183 A CB -0.611 18.158 19.000 -0.386 0.000 0.822 183 A HN 0.302 nan 8.150 nan 0.000 0.443 184 Q N 0.311 120.034 119.800 -0.128 0.000 2.084 184 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 184 Q C 1.933 177.922 176.000 -0.018 0.000 0.978 184 Q CA 2.405 58.151 55.803 -0.096 0.000 0.844 184 Q CB -0.463 28.229 28.738 -0.077 0.000 0.898 184 Q HN 0.759 nan 8.270 nan 0.000 0.426 185 E N -0.807 119.389 120.200 -0.007 0.000 2.058 185 E HA -0.245 4.106 4.350 0.002 0.000 0.194 185 E C 1.728 178.320 176.600 -0.013 0.000 0.997 185 E CA 1.346 57.748 56.400 0.004 0.000 0.801 185 E CB -0.323 29.387 29.700 0.018 0.000 0.746 185 E HN 0.462 nan 8.360 nan 0.000 0.450 186 A N 0.324 123.116 122.820 -0.046 0.000 1.873 186 A HA -0.174 4.147 4.320 0.002 0.000 0.215 186 A C 1.876 179.369 177.584 -0.152 0.000 1.186 186 A CA 1.728 53.635 52.037 -0.217 0.000 0.616 186 A CB -0.889 17.710 19.000 -0.670 0.000 0.823 186 A HN 0.356 nan 8.150 nan 0.000 0.442 187 H N -0.075 118.875 119.070 -0.199 0.000 2.353 187 H HA 0.023 4.580 4.556 0.002 0.000 0.300 187 H C 2.415 177.709 175.328 -0.057 0.000 1.090 187 H CA 1.448 57.439 56.048 -0.095 0.000 1.327 187 H CB -0.373 29.371 29.762 -0.030 0.000 1.383 187 H HN 0.497 nan 8.280 nan 0.000 0.508 188 A N 0.585 123.451 122.820 0.076 0.000 1.898 188 A HA -0.096 4.225 4.320 0.002 0.000 0.216 188 A C 2.440 180.040 177.584 0.027 0.000 1.181 188 A CA 1.285 53.345 52.037 0.038 0.000 0.620 188 A CB -0.891 18.121 19.000 0.021 0.000 0.819 188 A HN 0.444 nan 8.150 nan 0.000 0.442 189 L N -0.366 120.864 121.223 0.011 0.000 2.012 189 L HA -0.201 4.140 4.340 0.002 0.000 0.210 189 L C 2.389 179.283 176.870 0.041 0.000 1.073 189 L CA 1.851 56.702 54.840 0.018 0.000 0.748 189 L CB -0.290 41.759 42.059 -0.016 0.000 0.891 189 L HN 0.444 nan 8.230 nan 0.000 0.431 190 I N -0.454 120.111 120.570 -0.008 0.000 2.142 190 I HA -0.336 3.836 4.170 0.002 0.000 0.240 190 I C 2.819 178.991 176.117 0.091 0.000 1.078 190 I CA 1.509 62.813 61.300 0.007 0.000 1.343 190 I CB -0.384 37.574 38.000 -0.071 0.000 1.046 190 I HN 0.279 nan 8.210 nan 0.000 0.405 191 R N 0.341 120.871 120.500 0.050 0.000 2.081 191 R HA -0.191 4.151 4.340 0.002 0.000 0.235 191 R C 2.561 178.886 176.300 0.041 0.000 1.131 191 R CA 1.766 57.890 56.100 0.039 0.000 0.960 191 R CB -0.235 30.078 30.300 0.022 0.000 0.856 191 R HN 0.259 nan 8.270 nan 0.000 0.436 192 S N -0.434 115.299 115.700 0.055 0.000 2.370 192 S HA -0.212 4.259 4.470 0.002 0.000 0.226 192 S C 1.579 176.216 174.600 0.061 0.000 1.033 192 S CA 1.434 59.659 58.200 0.040 0.000 1.011 192 S CB -0.364 62.863 63.200 0.046 0.000 0.852 192 S HN 0.631 nan 8.310 nan 0.000 0.457 193 W N 1.346 122.610 121.300 -0.061 0.000 2.388 193 W HA -0.036 4.626 4.660 0.004 0.000 0.294 193 W C 1.952 178.408 176.519 -0.104 0.000 1.212 193 W CA 1.214 58.522 57.345 -0.062 0.000 1.271 193 W CB -0.329 29.108 29.460 -0.038 0.000 1.126 193 W HN 0.103 nan 8.180 nan 0.000 0.535 194 V N -0.049 119.981 119.914 0.193 0.000 2.358 194 V HA -0.312 3.809 4.120 0.002 0.000 0.246 194 V C 2.445 178.367 176.094 -0.287 0.000 1.047 194 V CA 2.092 64.332 62.300 -0.100 0.000 1.035 194 V CB -1.283 30.454 31.823 -0.142 0.000 0.658 194 V HN 0.295 nan 8.190 nan 0.000 0.452 195 S N -0.026 115.565 115.700 -0.182 0.000 2.359 195 S HA -0.225 4.247 4.470 0.002 0.000 0.224 195 S C 2.231 176.695 174.600 -0.227 0.000 1.035 195 S CA 2.317 60.410 58.200 -0.178 0.000 1.018 195 S CB -0.287 62.848 63.200 -0.108 0.000 0.876 195 S HN 0.657 nan 8.310 nan 0.000 0.448 196 S N 0.885 116.425 115.700 -0.265 0.000 2.371 196 S HA 0.061 4.532 4.470 0.002 0.000 0.224 196 S C 1.912 176.286 174.600 -0.377 0.000 1.029 196 S CA 0.762 58.790 58.200 -0.286 0.000 0.978 196 S CB -0.163 62.870 63.200 -0.277 0.000 0.833 196 S HN 0.398 nan 8.310 nan 0.000 0.466 197 K N 0.552 120.591 120.400 -0.601 0.000 2.211 197 K HA 0.244 4.565 4.320 0.002 0.000 0.201 197 K C 1.626 177.969 176.600 -0.428 0.000 1.052 197 K CA 0.556 56.466 56.287 -0.629 0.000 0.973 197 K CB -0.077 31.716 32.500 -1.178 0.000 0.766 197 K HN 0.347 nan 8.250 nan 0.000 0.466 198 I N -0.975 119.332 120.570 -0.438 0.000 3.194 198 I HA 0.193 4.364 4.170 0.002 0.000 0.271 198 I C 0.926 176.883 176.117 -0.266 0.000 1.150 198 I CA 0.490 61.570 61.300 -0.367 0.000 1.440 198 I CB -0.534 37.088 38.000 -0.630 0.000 1.276 198 I HN 0.077 nan 8.210 nan 0.000 0.457 199 G N 0.146 108.791 108.800 -0.258 0.000 2.301 199 G HA2 0.300 4.261 3.960 0.002 0.000 0.290 199 G HA3 0.300 4.261 3.960 0.002 0.000 0.290 199 G C 0.350 175.155 174.900 -0.157 0.000 1.669 199 G CA -0.190 44.804 45.100 -0.176 0.000 0.945 199 G HN 0.207 nan 8.290 nan 0.000 0.710 200 A N 0.877 123.628 122.820 -0.114 0.000 1.933 200 A HA 0.024 4.345 4.320 0.002 0.000 0.218 200 A C 2.173 179.714 177.584 -0.071 0.000 1.175 200 A CA 2.681 54.665 52.037 -0.088 0.000 0.628 200 A CB -0.528 18.432 19.000 -0.066 0.000 0.814 200 A HN 1.110 nan 8.150 nan 0.000 0.444 201 D N 0.279 120.641 120.400 -0.064 0.000 2.084 201 D HA -0.143 4.498 4.640 0.002 0.000 0.194 201 D C 1.759 178.033 176.300 -0.044 0.000 0.990 201 D CA 1.657 55.632 54.000 -0.042 0.000 0.826 201 D CB -1.273 39.509 40.800 -0.030 0.000 0.971 201 D HN 0.215 nan 8.370 nan 0.000 0.453 202 V N 1.443 121.311 119.914 -0.077 0.000 2.287 202 V HA -0.251 3.870 4.120 0.002 0.000 0.248 202 V C 2.843 178.881 176.094 -0.093 0.000 1.053 202 V CA 2.153 64.398 62.300 -0.091 0.000 1.027 202 V CB -1.127 30.566 31.823 -0.217 0.000 0.646 202 V HN 0.422 nan 8.190 nan 0.000 0.447 203 A N 0.456 123.200 122.820 -0.127 0.000 1.908 203 A HA -0.146 4.176 4.320 0.002 0.000 0.218 203 A C 2.412 179.975 177.584 -0.034 0.000 1.181 203 A CA 2.101 54.082 52.037 -0.093 0.000 0.627 203 A CB -1.246 17.696 19.000 -0.097 0.000 0.818 203 A HN 0.560 nan 8.150 nan 0.000 0.445 204 G N -0.853 107.930 108.800 -0.028 0.000 2.422 204 G HA2 -0.136 3.825 3.960 0.002 0.000 0.218 204 G HA3 -0.136 3.825 3.960 0.002 0.000 0.218 204 G C 1.360 176.268 174.900 0.014 0.000 1.140 204 G CA 0.892 45.987 45.100 -0.007 0.000 0.775 204 G HN 0.670 nan 8.290 nan 0.000 0.545 205 E N -0.761 119.452 120.200 0.021 0.000 2.447 205 E HA 0.135 4.486 4.350 0.002 0.000 0.195 205 E C 0.233 176.876 176.600 0.072 0.000 1.028 205 E CA -0.584 55.843 56.400 0.046 0.000 0.876 205 E CB 0.286 30.015 29.700 0.049 0.000 0.885 205 E HN 0.281 nan 8.360 nan 0.000 0.500 206 L N 2.121 123.387 121.223 0.071 0.000 2.410 206 L HA 0.096 4.437 4.340 0.002 0.000 0.273 206 L C -0.285 176.647 176.870 0.104 0.000 1.144 206 L CA 0.027 54.934 54.840 0.111 0.000 0.863 206 L CB 0.358 42.482 42.059 0.108 0.000 1.140 206 L HN -0.261 nan 8.230 nan 0.000 0.463 207 R N 5.688 126.264 120.500 0.126 0.000 2.267 207 R HA 0.477 4.818 4.340 0.002 0.000 0.319 207 R C -0.798 175.568 176.300 0.110 0.000 1.067 207 R CA 0.208 56.380 56.100 0.120 0.000 0.936 207 R CB 0.271 30.658 30.300 0.145 0.000 1.006 207 R HN 0.617 nan 8.270 nan 0.000 0.452 208 I N 5.431 126.052 120.570 0.085 0.000 2.382 208 I HA 0.267 4.438 4.170 0.002 0.000 0.285 208 I C -0.437 175.745 176.117 0.108 0.000 1.007 208 I CA -0.537 60.773 61.300 0.017 0.000 1.142 208 I CB 0.909 38.828 38.000 -0.134 0.000 1.289 208 I HN 0.282 nan 8.210 nan 0.000 0.453 209 L N 5.862 127.163 121.223 0.129 0.000 2.343 209 L HA 0.435 4.777 4.340 0.002 0.000 0.275 209 L C -0.602 176.489 176.870 0.369 0.000 1.056 209 L CA -0.880 54.080 54.840 0.200 0.000 0.804 209 L CB 1.081 43.224 42.059 0.140 0.000 1.203 209 L HN 0.451 nan 8.230 nan 0.000 0.440 210 Y N 0.982 121.472 120.300 0.316 0.000 2.334 210 Y HA 0.690 5.241 4.550 0.002 0.000 0.328 210 Y C 0.144 176.245 175.900 0.334 0.000 1.130 210 Y CA -0.473 57.865 58.100 0.397 0.000 1.163 210 Y CB 1.800 40.459 38.460 0.331 0.000 1.207 210 Y HN 0.547 nan 8.280 nan 0.000 0.471 211 G N 1.346 109.532 108.800 -1.023 0.000 2.659 211 G HA2 0.545 4.506 3.960 0.002 0.000 0.296 211 G HA3 0.545 4.506 3.960 0.002 0.000 0.296 211 G C -0.822 173.481 174.900 -0.994 0.000 1.369 211 G CA -0.618 44.058 45.100 -0.708 0.000 0.937 211 G HN 1.410 nan 8.290 nan 0.000 0.485 212 G N -0.363 108.174 108.800 -0.438 0.000 2.594 212 G HA2 0.407 4.368 3.960 0.002 0.000 0.422 212 G HA3 0.407 4.368 3.960 0.002 0.000 0.422 212 G C 0.358 175.260 174.900 0.004 0.000 1.190 212 G CA 0.242 45.190 45.100 -0.253 0.000 1.234 212 G HN 1.882 nan 8.290 nan 0.000 0.584 213 S N -1.909 113.806 115.700 0.026 0.000 3.635 213 S HA -0.221 4.251 4.470 0.002 0.000 0.328 213 S C 1.017 175.680 174.600 0.105 0.000 1.135 213 S CA 0.779 59.023 58.200 0.073 0.000 0.942 213 S CB -1.448 61.807 63.200 0.091 0.000 0.930 213 S HN 1.800 nan 8.310 nan 0.000 0.512 214 V N 2.494 122.474 119.914 0.109 0.000 2.740 214 V HA 0.425 4.546 4.120 0.002 0.000 0.303 214 V C 0.540 176.629 176.094 -0.009 0.000 1.054 214 V CA 0.236 62.569 62.300 0.055 0.000 1.106 214 V CB 0.866 32.685 31.823 -0.007 0.000 0.957 214 V HN 0.781 nan 8.190 nan 0.000 0.486 215 N N 2.424 121.091 118.700 -0.056 0.000 2.774 215 N HA 0.449 5.191 4.740 0.002 0.000 0.264 215 N C 0.791 176.250 175.510 -0.085 0.000 1.415 215 N CA -0.207 52.818 53.050 -0.043 0.000 0.815 215 N CB 1.133 39.620 38.487 -0.001 0.000 1.514 215 N HN 0.437 nan 8.380 nan 0.000 0.523 216 G N -0.283 108.486 108.800 -0.052 0.000 2.462 216 G HA2 -0.258 3.703 3.960 0.002 0.000 0.220 216 G HA3 -0.258 3.703 3.960 0.002 0.000 0.220 216 G C 0.954 175.825 174.900 -0.049 0.000 1.121 216 G CA 0.760 45.826 45.100 -0.057 0.000 0.758 216 G HN 0.571 nan 8.290 nan 0.000 0.559 217 K N 0.806 121.187 120.400 -0.032 0.000 2.007 217 K HA -0.086 4.236 4.320 0.002 0.000 0.206 217 K C 2.316 178.899 176.600 -0.027 0.000 1.047 217 K CA 1.505 57.780 56.287 -0.020 0.000 0.937 217 K CB -0.181 32.316 32.500 -0.006 0.000 0.718 217 K HN 0.480 nan 8.250 nan 0.000 0.438 218 N N 0.466 119.144 118.700 -0.037 0.000 2.422 218 N HA 0.006 4.747 4.740 0.002 0.000 0.181 218 N C 1.452 176.926 175.510 -0.059 0.000 1.080 218 N CA 0.842 53.874 53.050 -0.031 0.000 0.893 218 N CB -0.048 38.433 38.487 -0.010 0.000 0.973 218 N HN 0.041 nan 8.380 nan 0.000 0.456 219 A N 1.049 123.774 122.820 -0.158 0.000 1.902 219 A HA -0.084 4.237 4.320 0.002 0.000 0.217 219 A C 2.320 179.911 177.584 0.011 0.000 1.181 219 A CA 1.423 53.258 52.037 -0.337 0.000 0.623 219 A CB -0.620 18.019 19.000 -0.601 0.000 0.818 219 A HN 0.246 nan 8.150 nan 0.000 0.443 220 R N -0.210 120.305 120.500 0.024 0.000 2.073 220 R HA -0.083 4.258 4.340 0.002 0.000 0.234 220 R C 2.141 178.531 176.300 0.151 0.000 1.134 220 R CA 2.523 58.685 56.100 0.103 0.000 0.952 220 R CB -1.438 28.883 30.300 0.036 0.000 0.850 220 R HN 0.450 nan 8.270 nan 0.000 0.433 221 T N 1.037 115.645 114.554 0.090 0.000 2.821 221 T HA -0.044 4.308 4.350 0.002 0.000 0.267 221 T C 1.753 176.507 174.700 0.091 0.000 1.046 221 T CA 1.320 63.463 62.100 0.072 0.000 1.139 221 T CB -0.153 68.734 68.868 0.033 0.000 0.871 221 T HN 0.122 nan 8.240 nan 0.000 0.454 222 L N -0.405 120.901 121.223 0.140 0.000 2.017 222 L HA -0.105 4.236 4.340 0.002 0.000 0.208 222 L C 2.319 179.316 176.870 0.212 0.000 1.073 222 L CA 1.516 56.457 54.840 0.167 0.000 0.745 222 L CB -0.509 41.734 42.059 0.307 0.000 0.894 222 L HN 0.265 nan 8.230 nan 0.000 0.432 223 Y N 0.622 121.092 120.300 0.283 0.000 2.333 223 Y HA -0.246 4.305 4.550 0.002 0.000 0.290 223 Y C 2.583 178.506 175.900 0.039 0.000 1.144 223 Y CA 1.178 59.364 58.100 0.143 0.000 1.228 223 Y CB -0.005 38.583 38.460 0.213 0.000 0.985 223 Y HN 0.231 nan 8.280 nan 0.000 0.542 224 Q N 0.241 120.086 119.800 0.075 0.000 2.364 224 Q HA -0.106 4.236 4.340 0.002 0.000 0.207 224 Q C 0.357 176.298 176.000 -0.098 0.000 0.970 224 Q CA 0.725 56.523 55.803 -0.008 0.000 0.888 224 Q CB -0.421 28.339 28.738 0.037 0.000 0.951 224 Q HN 0.499 nan 8.270 nan 0.000 0.469 225 Q N 0.694 120.418 119.800 -0.127 0.000 2.364 225 Q HA 0.017 4.358 4.340 0.002 0.000 0.267 225 Q C 1.072 176.966 176.000 -0.176 0.000 0.999 225 Q CA 0.164 55.885 55.803 -0.137 0.000 0.886 225 Q CB 0.556 29.204 28.738 -0.150 0.000 1.243 225 Q HN 0.206 nan 8.270 nan 0.000 0.415 226 R N 2.118 122.548 120.500 -0.117 0.000 2.119 226 R HA -0.182 4.159 4.340 0.002 0.000 0.246 226 R C 0.085 176.325 176.300 -0.100 0.000 1.146 226 R CA 1.796 57.837 56.100 -0.099 0.000 0.962 226 R CB 0.349 30.616 30.300 -0.056 0.000 0.863 226 R HN 0.598 nan 8.270 nan 0.000 0.442 227 D N -0.161 120.192 120.400 -0.078 0.000 2.402 227 D HA 0.084 4.725 4.640 0.002 0.000 0.216 227 D C -0.677 175.663 176.300 0.066 0.000 1.128 227 D CA 0.066 54.067 54.000 0.002 0.000 0.833 227 D CB 0.940 41.780 40.800 0.067 0.000 0.971 227 D HN -0.016 nan 8.370 nan 0.000 0.503 228 V N 1.551 121.387 119.914 -0.130 0.000 2.383 228 V HA 0.168 4.289 4.120 0.002 0.000 0.275 228 V C 0.578 176.515 176.094 -0.262 0.000 1.036 228 V CA -0.344 61.856 62.300 -0.168 0.000 0.889 228 V CB 1.301 32.916 31.823 -0.346 0.000 0.985 228 V HN 0.008 nan 8.190 nan 0.000 0.459 229 N N 3.321 121.991 118.700 -0.051 0.000 2.234 229 N HA 0.523 5.265 4.740 0.002 0.000 0.227 229 N C 0.428 176.020 175.510 0.137 0.000 1.151 229 N CA 0.369 53.439 53.050 0.034 0.000 0.865 229 N CB 1.149 39.685 38.487 0.083 0.000 1.066 229 N HN 0.926 nan 8.380 nan 0.000 0.515 230 G N 0.076 108.832 108.800 -0.073 0.000 2.320 230 G HA2 0.130 4.091 3.960 0.002 0.000 0.274 230 G HA3 0.130 4.091 3.960 0.002 0.000 0.274 230 G C -1.980 172.537 174.900 -0.639 0.000 1.324 230 G CA -1.003 43.925 45.100 -0.286 0.000 0.957 230 G HN 0.018 nan 8.290 nan 0.000 0.481 231 F N -0.879 119.202 119.950 0.219 0.000 2.613 231 F HA 0.768 5.297 4.527 0.003 0.000 0.310 231 F C -0.373 175.528 175.800 0.168 0.000 1.085 231 F CA -0.850 57.275 58.000 0.207 0.000 0.945 231 F CB 2.233 41.352 39.000 0.198 0.000 1.298 231 F HN 0.517 nan 8.300 nan 0.000 0.455 232 L N 2.466 123.878 121.223 0.315 0.000 2.333 232 L HA 0.946 5.287 4.340 0.002 0.000 0.280 232 L C -0.761 176.213 176.870 0.174 0.000 1.004 232 L CA -0.369 54.590 54.840 0.199 0.000 0.820 232 L CB 0.864 42.992 42.059 0.115 0.000 1.247 232 L HN 0.773 nan 8.230 nan 0.000 0.416 233 A N 2.996 125.911 122.820 0.159 0.000 2.564 233 A HA 0.876 5.197 4.320 0.002 0.000 0.288 233 A C -0.140 177.458 177.584 0.025 0.000 1.164 233 A CA -0.227 51.886 52.037 0.127 0.000 0.712 233 A CB 0.657 19.808 19.000 0.252 0.000 1.303 233 A HN 0.917 nan 8.150 nan 0.000 0.418 239 K N 2.499 123.041 120.400 0.237 0.000 2.533 239 K HA 0.739 5.060 4.320 0.002 0.000 0.284 239 K C -2.791 173.985 176.600 0.294 0.000 1.025 239 K CA -1.577 54.831 56.287 0.203 0.000 0.900 239 K CB 1.256 33.831 32.500 0.125 0.000 1.519 239 K HN -0.058 nan 8.250 nan 0.000 0.432 240 P HA -0.208 nan 4.420 nan 0.000 0.218 240 P C 0.724 178.172 177.300 0.247 0.000 1.149 240 P CA 1.410 64.637 63.100 0.211 0.000 0.817 240 P CB 0.028 31.793 31.700 0.108 0.000 0.785 241 E N -1.382 118.935 120.200 0.194 0.000 2.478 241 E HA -0.165 4.186 4.350 0.002 0.000 0.198 241 E C 1.549 178.256 176.600 0.179 0.000 1.046 241 E CA 0.154 56.642 56.400 0.146 0.000 0.870 241 E CB -1.107 28.649 29.700 0.092 0.000 0.818 241 E HN 0.125 nan 8.360 nan 0.000 0.527 242 F N 1.884 121.905 119.950 0.119 0.000 2.192 242 F HA -0.211 4.317 4.527 0.002 0.000 0.301 242 F C 1.902 177.699 175.800 -0.006 0.000 1.079 242 F CA 1.047 59.080 58.000 0.055 0.000 1.303 242 F CB -0.170 38.880 39.000 0.084 0.000 1.024 242 F HN -0.099 nan 8.300 nan 0.000 0.494 243 V N 0.367 120.310 119.914 0.048 0.000 2.332 243 V HA -0.324 3.797 4.120 0.002 0.000 0.248 243 V C 2.093 178.118 176.094 -0.115 0.000 1.055 243 V CA 2.340 64.609 62.300 -0.052 0.000 1.038 243 V CB -0.624 31.261 31.823 0.103 0.000 0.651 243 V HN 0.325 nan 8.190 nan 0.000 0.450 244 D N -0.345 120.015 120.400 -0.067 0.000 2.183 244 D HA -0.055 4.587 4.640 0.002 0.000 0.203 244 D C 2.112 178.328 176.300 -0.141 0.000 0.969 244 D CA 1.096 55.050 54.000 -0.076 0.000 0.842 244 D CB 0.038 40.815 40.800 -0.038 0.000 0.957 244 D HN 0.410 nan 8.370 nan 0.000 0.484 245 I N 1.074 121.521 120.570 -0.205 0.000 2.226 245 I HA -0.230 3.941 4.170 0.002 0.000 0.245 245 I C 2.501 178.455 176.117 -0.272 0.000 1.100 245 I CA 0.744 61.879 61.300 -0.275 0.000 1.374 245 I CB -0.165 37.677 38.000 -0.263 0.000 1.057 245 I HN -0.080 nan 8.210 nan 0.000 0.413 246 I N 0.773 121.077 120.570 -0.444 0.000 2.163 246 I HA -0.355 3.817 4.170 0.002 0.000 0.243 246 I C 2.614 178.666 176.117 -0.109 0.000 1.085 246 I CA 1.574 62.655 61.300 -0.365 0.000 1.347 246 I CB -0.405 37.312 38.000 -0.472 0.000 1.044 246 I HN 0.184 nan 8.210 nan 0.000 0.408 247 K N 0.984 121.331 120.400 -0.088 0.000 2.211 247 K HA -0.167 4.154 4.320 0.002 0.000 0.204 247 K C 1.981 178.529 176.600 -0.086 0.000 1.047 247 K CA 1.280 57.556 56.287 -0.018 0.000 0.935 247 K CB -0.049 32.430 32.500 -0.036 0.000 0.728 247 K HN 0.355 nan 8.250 nan 0.000 0.452 248 A N 0.665 123.429 122.820 -0.093 0.000 2.167 248 A HA -0.048 4.274 4.320 0.002 0.000 0.214 248 A C 1.317 178.791 177.584 -0.184 0.000 1.151 248 A CA 1.232 53.223 52.037 -0.076 0.000 0.735 248 A CB -0.470 18.509 19.000 -0.035 0.000 0.802 248 A HN 0.438 nan 8.150 nan 0.000 0.467 249 T N -0.100 114.279 114.554 -0.291 0.000 4.029 249 T HA 0.389 4.741 4.350 0.002 0.000 0.226 249 T C -0.003 174.126 174.700 -0.952 0.000 0.838 249 T CA 0.019 61.622 62.100 -0.828 0.000 0.907 249 T CB -1.129 67.534 68.868 -0.342 0.000 1.296 249 T HN 0.758 nan 8.240 nan 0.000 0.711 250 Q N 0.000 119.347 119.800 -0.754 0.000 2.315 250 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 250 Q CA 0.000 55.588 55.803 -0.358 0.000 1.022 250 Q CB 0.000 28.369 28.738 -0.615 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481