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 2x16_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 IGTGKXATPQ 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 0.024 0.000 1.055 2 S CA 0.000 58.212 58.200 0.021 0.000 1.107 2 S CB 0.000 63.216 63.200 0.027 0.000 0.593 3 K N 4.258 124.673 120.400 0.026 0.000 2.414 3 K HA 0.281 4.603 4.320 0.003 0.000 0.272 3 K C -1.936 174.701 176.600 0.062 0.000 0.993 3 K CA -1.068 55.237 56.287 0.031 0.000 0.964 3 K CB 0.183 32.694 32.500 0.019 0.000 0.925 3 K HN 0.473 nan 8.250 nan 0.000 0.487 4 P HA -0.047 nan 4.420 nan 0.000 0.274 4 P C -0.915 176.452 177.300 0.112 0.000 1.246 4 P CA -0.422 62.729 63.100 0.085 0.000 0.795 4 P CB 0.493 32.245 31.700 0.086 0.000 1.006 5 Q N 1.814 121.678 119.800 0.107 0.000 2.398 5 Q HA -0.029 4.313 4.340 0.003 0.000 0.329 5 Q C -1.827 174.252 176.000 0.131 0.000 1.079 5 Q CA -0.744 55.126 55.803 0.112 0.000 1.041 5 Q CB -0.041 28.755 28.738 0.097 0.000 1.084 5 Q HN 0.284 nan 8.270 nan 0.000 0.386 6 P HA 0.237 nan 4.420 nan 0.000 0.276 6 P C -0.695 176.649 177.300 0.074 0.000 1.252 6 P CA -0.025 63.164 63.100 0.149 0.000 0.802 6 P CB 0.853 32.633 31.700 0.134 0.000 1.035 7 I N 0.155 120.772 120.570 0.078 0.000 2.582 7 I HA 0.526 4.698 4.170 0.003 0.000 0.292 7 I C -0.379 175.763 176.117 0.042 0.000 1.066 7 I CA -0.997 60.322 61.300 0.033 0.000 1.053 7 I CB 2.230 40.289 38.000 0.100 0.000 1.241 7 I HN 0.301 nan 8.210 nan 0.000 0.421 8 A N 4.928 127.739 122.820 -0.015 0.000 2.363 8 A HA 0.874 5.196 4.320 0.003 0.000 0.296 8 A C -0.640 177.073 177.584 0.216 0.000 1.237 8 A CA -0.455 51.644 52.037 0.104 0.000 0.773 8 A CB 0.995 19.916 19.000 -0.131 0.000 1.153 8 A HN 0.752 nan 8.150 nan 0.000 0.473 9 A N 1.861 124.835 122.820 0.257 0.000 2.342 9 A HA 0.836 5.157 4.320 0.003 0.000 0.323 9 A C 0.077 177.599 177.584 -0.103 0.000 1.125 9 A CA 0.008 52.082 52.037 0.062 0.000 0.785 9 A CB 1.134 20.159 19.000 0.042 0.000 1.221 9 A HN 2.063 nan 8.150 nan 0.000 0.463 10 A N 2.419 124.947 122.820 -0.488 0.000 2.287 10 A HA 0.619 4.941 4.320 0.003 0.000 0.317 10 A C -0.361 177.070 177.584 -0.255 0.000 1.220 10 A CA -0.599 51.026 52.037 -0.688 0.000 0.835 10 A CB 0.199 18.406 19.000 -1.322 0.000 1.180 10 A HN 0.790 nan 8.150 nan 0.000 0.500 11 N N 1.937 120.543 118.700 -0.157 0.000 2.485 11 N HA 0.305 5.047 4.740 0.003 0.000 0.243 11 N C -0.807 174.690 175.510 -0.023 0.000 0.987 11 N CA -0.278 52.719 53.050 -0.089 0.000 0.940 11 N CB 0.360 38.732 38.487 -0.192 0.000 1.122 11 N HN 0.704 nan 8.380 nan 0.000 0.509 12 W N 5.548 126.784 121.300 -0.107 0.000 2.210 12 W HA 0.184 4.845 4.660 0.003 0.000 0.330 12 W C 0.118 176.600 176.519 -0.061 0.000 1.334 12 W CA -0.054 57.254 57.345 -0.062 0.000 1.227 12 W CB 0.457 29.907 29.460 -0.016 0.000 1.178 12 W HN 0.438 nan 8.180 nan 0.000 0.560 16 G N 1.634 110.336 108.800 -0.163 0.000 2.350 16 G HA2 -0.182 3.780 3.960 0.003 0.000 0.298 16 G HA3 -0.182 3.780 3.960 0.003 0.000 0.298 16 G C 0.033 174.845 174.900 -0.147 0.000 1.037 16 G CA 0.790 45.831 45.100 -0.099 0.000 1.074 16 G HN 1.159 nan 8.290 nan 0.000 0.511 17 S N -0.273 115.324 115.700 -0.171 0.000 2.632 17 S HA 0.714 5.186 4.470 0.003 0.000 0.271 17 S C 0.098 174.661 174.600 -0.062 0.000 1.260 17 S CA -0.597 57.509 58.200 -0.156 0.000 1.010 17 S CB 1.183 64.257 63.200 -0.210 0.000 0.965 17 S HN 0.170 nan 8.310 nan 0.000 0.534 18 P HA 0.226 nan 4.420 nan 0.000 0.230 18 P C -0.551 176.738 177.300 -0.018 0.000 1.168 18 P CA 0.344 63.428 63.100 -0.027 0.000 0.793 18 P CB 0.050 31.734 31.700 -0.027 0.000 0.851 19 D N -0.228 120.159 120.400 -0.022 0.000 2.312 19 D HA 0.086 4.728 4.640 0.003 0.000 0.248 19 D C 0.087 176.379 176.300 -0.012 0.000 1.086 19 D CA -0.086 53.902 54.000 -0.021 0.000 0.948 19 D CB 1.069 41.853 40.800 -0.028 0.000 1.162 19 D HN -0.121 nan 8.370 nan 0.000 0.446 20 S N 0.989 116.671 115.700 -0.031 0.000 2.488 20 S HA -0.011 4.461 4.470 0.003 0.000 0.278 20 S C 1.135 175.698 174.600 -0.062 0.000 1.259 20 S CA -0.741 57.435 58.200 -0.040 0.000 1.061 20 S CB 0.281 63.450 63.200 -0.052 0.000 0.910 20 S HN 0.388 nan 8.310 nan 0.000 0.491 21 L N 5.871 127.060 121.223 -0.058 0.000 2.079 21 L HA -0.013 4.329 4.340 0.003 0.000 0.210 21 L C 2.447 179.233 176.870 -0.140 0.000 1.081 21 L CA 2.257 57.046 54.840 -0.085 0.000 0.752 21 L CB -1.235 40.712 42.059 -0.186 0.000 0.896 21 L HN 0.782 nan 8.230 nan 0.000 0.433 22 S N -0.902 114.718 115.700 -0.133 0.000 2.383 22 S HA -0.155 4.316 4.470 0.003 0.000 0.227 22 S C 1.813 176.329 174.600 -0.140 0.000 1.026 22 S CA 1.326 59.450 58.200 -0.125 0.000 0.981 22 S CB -0.218 62.925 63.200 -0.095 0.000 0.818 22 S HN 0.656 nan 8.310 nan 0.000 0.472 23 E N 0.451 120.570 120.200 -0.134 0.000 2.208 23 E HA -0.010 4.342 4.350 0.003 0.000 0.193 23 E C 1.989 178.447 176.600 -0.236 0.000 0.988 23 E CA 0.650 56.962 56.400 -0.146 0.000 0.828 23 E CB -0.107 29.530 29.700 -0.105 0.000 0.763 23 E HN 0.471 nan 8.360 nan 0.000 0.478 24 L N 0.676 121.716 121.223 -0.306 0.000 2.044 24 L HA -0.148 4.194 4.340 0.003 0.000 0.205 24 L C 2.444 178.768 176.870 -0.911 0.000 1.075 24 L CA 0.882 55.365 54.840 -0.595 0.000 0.747 24 L CB -0.338 41.438 42.059 -0.473 0.000 0.903 24 L HN 0.147 nan 8.230 nan 0.000 0.435 25 I N 0.105 120.366 120.570 -0.515 0.000 2.151 25 I HA -0.352 3.820 4.170 0.003 0.000 0.243 25 I C 2.136 178.099 176.117 -0.257 0.000 1.080 25 I CA 1.374 62.479 61.300 -0.325 0.000 1.339 25 I CB -0.487 37.423 38.000 -0.150 0.000 1.039 25 I HN 0.322 nan 8.210 nan 0.000 0.409 26 D N 0.708 120.979 120.400 -0.214 0.000 2.117 26 D HA -0.184 4.458 4.640 0.003 0.000 0.197 26 D C 2.031 178.250 176.300 -0.134 0.000 0.987 26 D CA 1.134 55.050 54.000 -0.140 0.000 0.829 26 D CB -0.422 40.312 40.800 -0.110 0.000 0.961 26 D HN 0.223 nan 8.370 nan 0.000 0.460 27 L N 0.326 121.422 121.223 -0.211 0.000 2.012 27 L HA -0.188 4.154 4.340 0.003 0.000 0.210 27 L C 2.050 178.927 176.870 0.012 0.000 1.073 27 L CA 1.620 56.381 54.840 -0.131 0.000 0.748 27 L CB -0.667 41.277 42.059 -0.191 0.000 0.891 27 L HN -0.142 nan 8.230 nan 0.000 0.431 28 F N 0.280 120.170 119.950 -0.099 0.000 2.134 28 F HA -0.156 4.373 4.527 0.004 0.000 0.299 28 F C 2.440 178.094 175.800 -0.244 0.000 1.097 28 F CA 1.070 58.920 58.000 -0.251 0.000 1.264 28 F CB -1.720 36.948 39.000 -0.553 0.000 1.001 28 F HN 0.238 nan 8.300 nan 0.000 0.479 29 N N 0.156 118.851 118.700 -0.009 0.000 2.149 29 N HA -0.158 4.583 4.740 0.003 0.000 0.188 29 N C 2.005 177.574 175.510 0.098 0.000 1.019 29 N CA 1.641 54.716 53.050 0.041 0.000 0.857 29 N CB -0.667 37.801 38.487 -0.032 0.000 0.997 29 N HN 0.348 nan 8.380 nan 0.000 0.426 30 S N -1.199 114.542 115.700 0.068 0.000 2.527 30 S HA 0.061 4.532 4.470 0.003 0.000 0.222 30 S C 0.705 175.368 174.600 0.105 0.000 0.985 30 S CA -0.101 58.133 58.200 0.057 0.000 0.921 30 S CB -0.353 62.862 63.200 0.024 0.000 0.772 30 S HN 0.035 nan 8.310 nan 0.000 0.529 31 T N 3.225 117.885 114.554 0.176 0.000 2.870 31 T HA 0.308 4.660 4.350 0.003 0.000 0.300 31 T C -0.121 174.728 174.700 0.247 0.000 0.989 31 T CA -0.112 62.097 62.100 0.182 0.000 1.139 31 T CB 1.092 70.066 68.868 0.177 0.000 0.920 31 T HN 0.221 nan 8.240 nan 0.000 0.537 32 S N 3.044 118.839 115.700 0.159 0.000 2.465 32 S HA 0.424 4.896 4.470 0.003 0.000 0.279 32 S C 0.025 174.713 174.600 0.146 0.000 1.201 32 S CA -0.571 57.718 58.200 0.149 0.000 1.053 32 S CB -0.116 63.134 63.200 0.084 0.000 0.953 32 S HN 0.490 nan 8.310 nan 0.000 0.488 33 I N 3.659 124.335 120.570 0.177 0.000 2.468 33 I HA 0.334 4.506 4.170 0.003 0.000 0.284 33 I C 0.153 176.317 176.117 0.077 0.000 1.038 33 I CA -0.426 60.932 61.300 0.096 0.000 1.083 33 I CB 1.607 39.616 38.000 0.016 0.000 1.223 33 I HN 0.522 nan 8.210 nan 0.000 0.443 34 N N 3.917 122.673 118.700 0.094 0.000 2.205 34 N HA 0.055 4.796 4.740 0.003 0.000 0.201 34 N C 0.077 175.650 175.510 0.105 0.000 1.128 34 N CA 0.081 53.183 53.050 0.086 0.000 0.867 34 N CB 0.427 38.965 38.487 0.085 0.000 0.996 34 N HN 0.647 nan 8.380 nan 0.000 0.503 35 H N -0.783 118.287 119.070 0.001 0.000 2.651 35 H HA 0.308 4.866 4.556 0.003 0.000 0.353 35 H C -1.006 174.315 175.328 -0.012 0.000 1.178 35 H CA -0.472 55.571 56.048 -0.008 0.000 1.224 35 H CB 1.295 31.043 29.762 -0.023 0.000 1.702 35 H HN -0.240 nan 8.280 nan 0.000 0.550 36 D N 1.568 121.961 120.400 -0.012 0.000 2.359 36 D HA 0.230 4.872 4.640 0.003 0.000 0.250 36 D C -0.936 175.284 176.300 -0.135 0.000 1.264 36 D CA 0.026 53.986 54.000 -0.068 0.000 0.911 36 D CB -0.201 40.613 40.800 0.024 0.000 1.056 36 D HN 0.372 nan 8.370 nan 0.000 0.499 37 V N 4.034 123.779 119.914 -0.281 0.000 2.733 37 V HA 0.313 4.435 4.120 0.003 0.000 0.306 37 V C -1.237 174.715 176.094 -0.237 0.000 1.084 37 V CA -0.833 61.319 62.300 -0.246 0.000 0.905 37 V CB 2.106 33.706 31.823 -0.373 0.000 1.010 37 V HN 0.472 nan 8.190 nan 0.000 0.424 38 Q N 5.287 124.985 119.800 -0.170 0.000 2.307 38 Q HA 0.443 4.785 4.340 0.003 0.000 0.259 38 Q C -0.778 174.995 176.000 -0.378 0.000 0.998 38 Q CA 0.094 55.758 55.803 -0.231 0.000 0.923 38 Q CB 0.595 29.252 28.738 -0.135 0.000 1.196 38 Q HN 0.890 nan 8.270 nan 0.000 0.416 39 C N 3.757 122.722 119.300 -0.559 0.000 2.365 39 C HA 0.766 5.228 4.460 0.003 0.000 0.351 39 C C -0.444 174.132 174.990 -0.690 0.000 1.240 39 C CA -0.832 57.704 59.018 -0.803 0.000 2.062 39 C CB 0.548 27.245 27.740 -1.737 0.000 2.387 39 C HN 0.662 nan 8.230 nan 0.000 0.537 40 V N 3.532 123.165 119.914 -0.467 0.000 2.638 40 V HA 0.459 4.581 4.120 0.003 0.000 0.306 40 V C -0.501 175.492 176.094 -0.170 0.000 1.052 40 V CA -0.454 61.630 62.300 -0.361 0.000 0.885 40 V CB 1.773 33.343 31.823 -0.423 0.000 0.999 40 V HN 0.651 nan 8.190 nan 0.000 0.424 41 V N 4.098 123.991 119.914 -0.035 0.000 2.293 41 V HA 0.653 4.775 4.120 0.003 0.000 0.275 41 V C 0.509 176.626 176.094 0.037 0.000 1.021 41 V CA -0.450 61.870 62.300 0.034 0.000 0.815 41 V CB 1.461 33.396 31.823 0.187 0.000 1.025 41 V HN 0.990 nan 8.190 nan 0.000 0.448 42 A N 3.949 126.783 122.820 0.024 0.000 2.269 42 A HA 0.723 5.044 4.320 0.003 0.000 0.302 42 A C 0.238 177.877 177.584 0.091 0.000 1.266 42 A CA -0.101 51.974 52.037 0.064 0.000 0.894 42 A CB 0.895 19.927 19.000 0.053 0.000 1.147 42 A HN 0.706 nan 8.150 nan 0.000 0.537 43 S N 1.602 117.340 115.700 0.064 0.000 2.578 43 S HA 0.630 5.102 4.470 0.003 0.000 0.301 43 S C 0.341 174.930 174.600 -0.020 0.000 1.091 43 S CA -0.220 57.972 58.200 -0.014 0.000 1.032 43 S CB 1.335 64.490 63.200 -0.076 0.000 1.064 43 S HN 0.907 nan 8.310 nan 0.000 0.508 44 T N 2.222 116.691 114.554 -0.141 0.000 2.868 44 T HA 0.219 4.571 4.350 0.003 0.000 0.292 44 T C 1.154 175.775 174.700 -0.132 0.000 1.028 44 T CA -0.211 61.835 62.100 -0.090 0.000 1.059 44 T CB -0.028 68.747 68.868 -0.155 0.000 0.991 44 T HN 0.589 nan 8.240 nan 0.000 0.531 45 F N 3.740 123.589 119.950 -0.169 0.000 2.120 45 F HA -0.145 4.384 4.527 0.003 0.000 0.300 45 F C 2.198 177.860 175.800 -0.229 0.000 1.095 45 F CA 2.288 60.188 58.000 -0.167 0.000 1.249 45 F CB -0.345 38.569 39.000 -0.143 0.000 0.995 45 F HN 0.449 nan 8.300 nan 0.000 0.480 46 V N -2.489 117.223 119.914 -0.337 0.000 2.913 46 V HA -0.197 3.925 4.120 0.003 0.000 0.260 46 V C 1.580 177.322 176.094 -0.587 0.000 1.098 46 V CA 1.957 63.961 62.300 -0.493 0.000 1.121 46 V CB -0.984 30.553 31.823 -0.476 0.000 0.714 46 V HN 0.427 nan 8.190 nan 0.000 0.487 47 H N -0.759 118.077 119.070 -0.389 0.000 2.586 47 H HA 0.412 4.970 4.556 0.003 0.000 0.273 47 H C 1.934 177.100 175.328 -0.270 0.000 0.997 47 H CA 0.267 56.099 56.048 -0.361 0.000 1.177 47 H CB 0.585 30.028 29.762 -0.532 0.000 1.471 47 H HN 0.409 nan 8.280 nan 0.000 0.538 48 L N 0.320 121.423 121.223 -0.200 0.000 2.012 48 L HA -0.164 4.178 4.340 0.003 0.000 0.210 48 L C 2.701 179.619 176.870 0.081 0.000 1.073 48 L CA 1.334 56.134 54.840 -0.067 0.000 0.748 48 L CB -0.325 41.652 42.059 -0.136 0.000 0.891 48 L HN 0.220 nan 8.230 nan 0.000 0.431 49 A N -0.672 122.150 122.820 0.003 0.000 1.902 49 A HA -0.268 4.054 4.320 0.003 0.000 0.217 49 A C 2.333 179.968 177.584 0.085 0.000 1.181 49 A CA 1.928 54.070 52.037 0.175 0.000 0.623 49 A CB -0.546 18.468 19.000 0.024 0.000 0.818 49 A HN 0.396 nan 8.150 nan 0.000 0.443 50 M N -0.354 119.254 119.600 0.013 0.000 2.077 50 M HA -0.134 4.348 4.480 0.003 0.000 0.261 50 M C 2.077 178.368 176.300 -0.015 0.000 1.070 50 M CA 2.420 57.717 55.300 -0.006 0.000 1.125 50 M CB -0.971 31.619 32.600 -0.018 0.000 1.339 50 M HN 0.446 nan 8.290 nan 0.000 0.409 51 T N 0.807 115.351 114.554 -0.016 0.000 2.720 51 T HA -0.207 4.144 4.350 0.003 0.000 0.268 51 T C 1.781 176.479 174.700 -0.003 0.000 1.037 51 T CA 1.836 63.927 62.100 -0.015 0.000 1.144 51 T CB -0.347 68.515 68.868 -0.009 0.000 0.864 51 T HN 0.436 nan 8.240 nan 0.000 0.444 52 K N 0.715 121.118 120.400 0.005 0.000 2.063 52 K HA -0.222 4.100 4.320 0.003 0.000 0.208 52 K C 2.343 178.905 176.600 -0.063 0.000 1.048 52 K CA 1.765 58.019 56.287 -0.054 0.000 0.928 52 K CB -0.082 32.318 32.500 -0.167 0.000 0.713 52 K HN 0.199 nan 8.250 nan 0.000 0.442 53 E N 0.501 120.676 120.200 -0.042 0.000 2.028 53 E HA -0.125 4.227 4.350 0.003 0.000 0.191 53 E C 1.999 178.576 176.600 -0.038 0.000 0.988 53 E CA 1.384 57.760 56.400 -0.041 0.000 0.799 53 E CB 0.080 29.765 29.700 -0.024 0.000 0.755 53 E HN 0.148 nan 8.360 nan 0.000 0.447 54 R N -0.151 120.328 120.500 -0.036 0.000 2.119 54 R HA 0.092 4.434 4.340 0.003 0.000 0.222 54 R C 0.479 176.754 176.300 -0.041 0.000 1.088 54 R CA 0.057 56.132 56.100 -0.042 0.000 0.984 54 R CB -1.171 29.096 30.300 -0.054 0.000 0.884 54 R HN 0.221 nan 8.270 nan 0.000 0.447 55 L N 1.970 123.177 121.223 -0.027 0.000 2.361 55 L HA 0.028 4.370 4.340 0.003 0.000 0.278 55 L C 0.865 177.731 176.870 -0.006 0.000 1.113 55 L CA 0.466 55.296 54.840 -0.016 0.000 0.849 55 L CB 1.083 43.156 42.059 0.024 0.000 1.155 55 L HN 0.142 nan 8.230 nan 0.000 0.452 56 S N 2.065 117.760 115.700 -0.008 0.000 2.628 56 S HA 0.121 4.593 4.470 0.003 0.000 0.246 56 S C 0.723 175.345 174.600 0.037 0.000 1.062 56 S CA -0.263 57.938 58.200 0.003 0.000 1.028 56 S CB -0.445 62.739 63.200 -0.026 0.000 0.985 56 S HN 0.726 nan 8.310 nan 0.000 0.551 57 H N 4.386 123.426 119.070 -0.050 0.000 3.125 57 H HA 0.138 4.696 4.556 0.003 0.000 0.310 57 H C -1.841 173.548 175.328 0.102 0.000 0.980 57 H CA -0.471 55.579 56.048 0.004 0.000 1.422 57 H CB 1.131 30.835 29.762 -0.096 0.000 1.432 57 H HN 0.118 nan 8.280 nan 0.000 0.577 58 P HA -0.109 nan 4.420 nan 0.000 0.219 58 P C 0.595 178.050 177.300 0.257 0.000 1.146 58 P CA 1.586 64.773 63.100 0.146 0.000 0.808 58 P CB 0.257 31.975 31.700 0.030 0.000 0.779 59 K N -2.144 118.565 120.400 0.515 0.000 2.374 59 K HA 0.152 4.474 4.320 0.003 0.000 0.196 59 K C -0.095 176.521 176.600 0.027 0.000 1.023 59 K CA -0.069 56.337 56.287 0.198 0.000 1.103 59 K CB 0.095 32.645 32.500 0.083 0.000 0.848 59 K HN 0.140 nan 8.250 nan 0.000 0.528 60 F N 1.144 121.089 119.950 -0.008 0.000 2.443 60 F HA 0.236 4.765 4.527 0.004 0.000 0.335 60 F C 0.297 176.044 175.800 -0.089 0.000 1.104 60 F CA -1.309 56.640 58.000 -0.084 0.000 1.013 60 F CB 1.384 40.365 39.000 -0.033 0.000 1.136 60 F HN -0.289 nan 8.300 nan 0.000 0.470 61 V N 2.108 121.976 119.914 -0.077 0.000 3.019 61 V HA 0.621 4.742 4.120 0.003 0.000 0.317 61 V C -0.665 175.389 176.094 -0.067 0.000 1.094 61 V CA -1.062 61.177 62.300 -0.102 0.000 1.000 61 V CB 2.085 33.729 31.823 -0.298 0.000 1.060 61 V HN 0.747 nan 8.190 nan 0.000 0.443 62 I N 2.040 122.617 120.570 0.011 0.000 2.385 62 I HA 0.792 4.964 4.170 0.003 0.000 0.294 62 I C 0.238 176.426 176.117 0.120 0.000 0.988 62 I CA -0.369 60.969 61.300 0.063 0.000 1.265 62 I CB 1.263 39.313 38.000 0.084 0.000 1.388 62 I HN 1.106 nan 8.210 nan 0.000 0.480 63 A N 5.893 128.793 122.820 0.134 0.000 2.356 63 A HA 0.885 5.207 4.320 0.003 0.000 0.323 63 A C -0.481 177.221 177.584 0.195 0.000 1.119 63 A CA -0.402 51.778 52.037 0.238 0.000 0.790 63 A CB 1.430 20.573 19.000 0.239 0.000 1.273 63 A HN 0.899 nan 8.150 nan 0.000 0.452 64 A N 0.357 123.312 122.820 0.226 0.000 2.274 64 A HA 0.740 5.062 4.320 0.003 0.000 0.297 64 A C -0.191 177.452 177.584 0.098 0.000 1.191 64 A CA -0.444 51.688 52.037 0.157 0.000 0.889 64 A CB 0.545 19.648 19.000 0.172 0.000 1.294 64 A HN 0.823 nan 8.150 nan 0.000 0.506 65 Q N -0.300 119.534 119.800 0.056 0.000 2.331 65 Q HA 0.383 4.725 4.340 0.003 0.000 0.272 65 Q C -0.677 175.301 176.000 -0.037 0.000 1.062 65 Q CA -0.965 54.845 55.803 0.013 0.000 0.806 65 Q CB 1.786 30.535 28.738 0.018 0.000 1.312 65 Q HN 0.745 nan 8.270 nan 0.000 0.431 66 N N -1.061 117.599 118.700 -0.068 0.000 2.929 66 N HA -0.209 4.533 4.740 0.003 0.000 0.234 66 N C -0.275 175.159 175.510 -0.127 0.000 0.908 66 N CA 1.307 54.295 53.050 -0.103 0.000 0.993 66 N CB -1.191 37.217 38.487 -0.131 0.000 1.075 66 N HN 0.778 nan 8.380 nan 0.000 0.603 67 A N 0.555 123.296 122.820 -0.131 0.000 2.587 67 A HA 0.432 4.754 4.320 0.003 0.000 0.235 67 A C 1.424 178.909 177.584 -0.165 0.000 1.044 67 A CA 1.285 53.228 52.037 -0.155 0.000 0.754 67 A CB 0.058 18.961 19.000 -0.162 0.000 0.968 67 A HN 0.512 nan 8.150 nan 0.000 0.509 68 G N 1.306 110.021 108.800 -0.142 0.000 3.581 68 G HA2 0.129 4.091 3.960 0.003 0.000 0.248 68 G HA3 0.129 4.091 3.960 0.003 0.000 0.248 68 G C 0.175 175.013 174.900 -0.103 0.000 1.037 68 G CA 0.035 45.062 45.100 -0.121 0.000 0.902 68 G HN 0.769 nan 8.290 nan 0.000 0.512 69 N N 0.972 119.610 118.700 -0.104 0.000 2.372 69 N HA 0.450 5.192 4.740 0.003 0.000 0.291 69 N C 1.331 176.802 175.510 -0.065 0.000 1.024 69 N CA 0.144 53.146 53.050 -0.080 0.000 0.873 69 N CB 2.041 40.477 38.487 -0.086 0.000 1.206 69 N HN -0.077 nan 8.380 nan 0.000 0.486 70 A N 3.494 126.288 122.820 -0.043 0.000 1.948 70 A HA -0.182 4.140 4.320 0.003 0.000 0.220 70 A C 1.402 178.985 177.584 -0.001 0.000 1.177 70 A CA 1.598 53.624 52.037 -0.019 0.000 0.636 70 A CB -0.240 18.754 19.000 -0.011 0.000 0.815 70 A HN 0.800 nan 8.150 nan 0.000 0.449 71 D N 0.268 120.660 120.400 -0.012 0.000 2.123 71 D HA 0.120 4.762 4.640 0.003 0.000 0.200 71 D C 1.467 177.768 176.300 0.002 0.000 0.976 71 D CA 1.054 55.053 54.000 -0.002 0.000 0.831 71 D CB -0.671 40.120 40.800 -0.015 0.000 0.974 71 D HN 0.476 nan 8.370 nan 0.000 0.469 81 A N 0.064 122.987 122.820 0.172 0.000 1.933 81 A HA -0.145 4.177 4.320 0.003 0.000 0.218 81 A C 2.242 179.909 177.584 0.138 0.000 1.175 81 A CA 2.418 54.543 52.037 0.146 0.000 0.628 81 A CB -0.502 18.549 19.000 0.085 0.000 0.814 81 A HN 0.381 nan 8.150 nan 0.000 0.444 82 S N -0.192 115.581 115.700 0.120 0.000 2.356 82 S HA -0.122 4.350 4.470 0.003 0.000 0.223 82 S C 1.837 176.548 174.600 0.186 0.000 1.032 82 S CA 1.489 59.760 58.200 0.119 0.000 1.005 82 S CB -0.473 62.772 63.200 0.076 0.000 0.867 82 S HN 0.512 nan 8.310 nan 0.000 0.449 83 L N 1.262 122.631 121.223 0.242 0.000 2.012 83 L HA -0.174 4.168 4.340 0.003 0.000 0.210 83 L C 2.603 179.663 176.870 0.316 0.000 1.073 83 L CA 1.167 56.215 54.840 0.346 0.000 0.748 83 L CB -0.431 41.903 42.059 0.457 0.000 0.891 83 L HN 0.159 nan 8.230 nan 0.000 0.431 84 K N -0.103 120.434 120.400 0.229 0.000 2.032 84 K HA -0.196 4.125 4.320 0.003 0.000 0.209 84 K C 1.754 178.391 176.600 0.063 0.000 1.048 84 K CA 1.544 57.842 56.287 0.018 0.000 0.927 84 K CB -0.602 31.866 32.500 -0.054 0.000 0.712 84 K HN 0.311 nan 8.250 nan 0.000 0.441 85 D N 0.097 120.564 120.400 0.112 0.000 2.149 85 D HA -0.156 4.486 4.640 0.003 0.000 0.198 85 D C 1.595 177.990 176.300 0.158 0.000 0.990 85 D CA 0.679 54.744 54.000 0.109 0.000 0.839 85 D CB -0.267 40.600 40.800 0.111 0.000 0.948 85 D HN 0.095 nan 8.370 nan 0.000 0.460 86 F N 0.274 120.247 119.950 0.038 0.000 2.604 86 F HA 0.143 4.672 4.527 0.003 0.000 0.298 86 F C 1.567 177.381 175.800 0.023 0.000 1.131 86 F CA 1.160 59.180 58.000 0.034 0.000 1.457 86 F CB 0.190 39.222 39.000 0.052 0.000 1.095 86 F HN 0.086 nan 8.300 nan 0.000 0.574 87 G N 0.516 109.323 108.800 0.012 0.000 2.131 87 G HA2 -0.164 3.798 3.960 0.003 0.000 0.201 87 G HA3 -0.164 3.798 3.960 0.003 0.000 0.201 87 G C -0.490 174.407 174.900 -0.005 0.000 1.000 87 G CA 0.049 45.107 45.100 -0.070 0.000 0.680 87 G HN 0.269 nan 8.290 nan 0.000 0.514 88 V N 0.306 120.275 119.914 0.092 0.000 2.370 88 V HA 0.457 4.579 4.120 0.003 0.000 0.283 88 V C 0.684 176.789 176.094 0.019 0.000 1.023 88 V CA -0.034 62.367 62.300 0.169 0.000 0.857 88 V CB 1.436 33.460 31.823 0.335 0.000 0.985 88 V HN 0.379 nan 8.190 nan 0.000 0.443 89 N N 2.358 121.097 118.700 0.066 0.000 2.171 89 N HA 0.199 4.941 4.740 0.003 0.000 0.212 89 N C -0.685 174.841 175.510 0.025 0.000 1.184 89 N CA -0.227 52.701 53.050 -0.203 0.000 0.888 89 N CB 0.609 39.057 38.487 -0.064 0.000 1.038 89 N HN 0.600 nan 8.380 nan 0.000 0.517 90 W N 1.043 122.468 121.300 0.208 0.000 2.781 90 W HA 0.671 5.334 4.660 0.005 0.000 0.345 90 W C -0.699 176.024 176.519 0.339 0.000 1.085 90 W CA -0.699 56.810 57.345 0.274 0.000 1.198 90 W CB 1.313 30.857 29.460 0.139 0.000 1.423 90 W HN -0.289 nan 8.180 nan 0.000 0.532 91 I N 1.737 122.565 120.570 0.431 0.000 2.775 91 I HA 0.484 4.656 4.170 0.003 0.000 0.295 91 I C -1.503 174.705 176.117 0.152 0.000 1.287 91 I CA -0.967 60.455 61.300 0.203 0.000 1.029 91 I CB 1.586 39.546 38.000 -0.066 0.000 1.282 91 I HN 0.071 nan 8.210 nan 0.000 0.426 92 V N 7.443 127.423 119.914 0.110 0.000 2.439 92 V HA 0.548 4.670 4.120 0.003 0.000 0.282 92 V C -0.192 175.918 176.094 0.027 0.000 1.039 92 V CA -0.332 62.016 62.300 0.081 0.000 0.913 92 V CB 1.398 33.263 31.823 0.070 0.000 0.983 92 V HN 0.481 nan 8.190 nan 0.000 0.460 93 L N 2.880 124.120 121.223 0.027 0.000 2.434 93 L HA 0.749 5.090 4.340 0.003 0.000 0.260 93 L C 0.911 177.797 176.870 0.027 0.000 0.983 93 L CA -0.267 54.572 54.840 -0.002 0.000 0.820 93 L CB 2.150 44.183 42.059 -0.043 0.000 1.361 93 L HN 0.815 nan 8.230 nan 0.000 0.410 94 G N -0.115 108.697 108.800 0.020 0.000 2.148 94 G HA2 -0.266 3.696 3.960 0.003 0.000 0.254 94 G HA3 -0.266 3.696 3.960 0.003 0.000 0.254 94 G C 0.356 175.290 174.900 0.056 0.000 0.981 94 G CA 0.259 45.374 45.100 0.025 0.000 0.670 94 G HN 0.786 nan 8.290 nan 0.000 0.528 95 H N 1.290 120.352 119.070 -0.014 0.000 3.016 95 H HA 0.198 4.756 4.556 0.003 0.000 0.345 95 H C 2.252 177.585 175.328 0.010 0.000 1.066 95 H CA 1.223 57.269 56.048 -0.004 0.000 1.390 95 H CB 0.845 30.603 29.762 -0.007 0.000 1.344 95 H HN 0.430 nan 8.280 nan 0.000 0.605 96 S N 3.265 118.749 115.700 -0.360 0.000 2.390 96 S HA -0.314 4.158 4.470 0.003 0.000 0.234 96 S C 1.749 176.334 174.600 -0.024 0.000 1.063 96 S CA 1.676 59.839 58.200 -0.063 0.000 1.108 96 S CB -0.367 62.825 63.200 -0.014 0.000 0.975 96 S HN 0.862 nan 8.310 nan 0.000 0.442 97 E N 2.230 122.341 120.200 -0.147 0.000 2.204 97 E HA -0.168 4.183 4.350 0.003 0.000 0.194 97 E C 1.925 178.350 176.600 -0.293 0.000 0.989 97 E CA 0.728 56.684 56.400 -0.741 0.000 0.824 97 E CB -0.489 28.930 29.700 -0.469 0.000 0.756 97 E HN 0.439 nan 8.360 nan 0.000 0.477 98 R N 1.093 121.585 120.500 -0.012 0.000 2.105 98 R HA -0.045 4.297 4.340 0.003 0.000 0.239 98 R C 2.474 178.803 176.300 0.048 0.000 1.135 98 R CA 1.561 57.703 56.100 0.069 0.000 0.967 98 R CB -0.685 29.614 30.300 -0.002 0.000 0.861 98 R HN 0.338 nan 8.270 nan 0.000 0.442 99 R N -0.151 120.350 120.500 0.001 0.000 2.055 99 R HA -0.024 4.318 4.340 0.003 0.000 0.226 99 R C 2.371 178.727 176.300 0.093 0.000 1.135 99 R CA 1.460 57.591 56.100 0.052 0.000 0.959 99 R CB -0.343 30.008 30.300 0.085 0.000 0.854 99 R HN 0.459 nan 8.270 nan 0.000 0.431 100 W N -0.465 120.887 121.300 0.087 0.000 2.640 100 W HA 0.030 4.692 4.660 0.003 0.000 0.268 100 W C 1.148 177.713 176.519 0.078 0.000 1.263 100 W CA 0.168 57.552 57.345 0.065 0.000 1.344 100 W CB -0.501 28.991 29.460 0.054 0.000 1.093 100 W HN 0.030 nan 8.180 nan 0.000 0.603 101 Y N 0.457 120.437 120.300 -0.533 0.000 2.265 101 Y HA 0.042 4.594 4.550 0.003 0.000 0.290 101 Y C 2.423 178.072 175.900 -0.418 0.000 1.137 101 Y CA 1.370 59.131 58.100 -0.565 0.000 1.147 101 Y CB -1.099 36.681 38.460 -1.135 0.000 1.104 101 Y HN -0.249 nan 8.280 nan 0.000 0.514 102 Y N 0.408 120.617 120.300 -0.152 0.000 2.509 102 Y HA 0.138 4.690 4.550 0.003 0.000 0.293 102 Y C 1.977 177.800 175.900 -0.128 0.000 1.133 102 Y CA 1.045 59.066 58.100 -0.132 0.000 1.283 102 Y CB -0.403 38.027 38.460 -0.050 0.000 1.001 102 Y HN 0.371 nan 8.280 nan 0.000 0.555 103 G N 0.490 109.293 108.800 0.004 0.000 2.137 103 G HA2 -0.281 3.681 3.960 0.003 0.000 0.237 103 G HA3 -0.281 3.681 3.960 0.003 0.000 0.237 103 G C -0.234 174.679 174.900 0.021 0.000 1.002 103 G CA -0.135 44.965 45.100 0.000 0.000 0.702 103 G HN 0.421 nan 8.290 nan 0.000 0.515 104 E N 2.025 122.246 120.200 0.036 0.000 2.220 104 E HA 0.342 4.694 4.350 0.003 0.000 0.272 104 E C 1.292 177.901 176.600 0.016 0.000 1.099 104 E CA 0.498 56.908 56.400 0.017 0.000 0.907 104 E CB 0.465 30.169 29.700 0.007 0.000 1.022 104 E HN 0.526 nan 8.360 nan 0.000 0.428 105 T N 1.049 115.608 114.554 0.009 0.000 2.788 105 T HA 0.060 4.412 4.350 0.003 0.000 0.287 105 T C 1.203 175.906 174.700 0.005 0.000 1.007 105 T CA -0.828 61.279 62.100 0.010 0.000 1.005 105 T CB 0.708 69.579 68.868 0.006 0.000 1.012 105 T HN 0.248 nan 8.240 nan 0.000 0.530 106 N N 1.128 119.831 118.700 0.006 0.000 2.060 106 N HA -0.160 4.582 4.740 0.003 0.000 0.195 106 N C 1.692 177.199 175.510 -0.006 0.000 1.028 106 N CA 1.770 54.819 53.050 -0.001 0.000 0.861 106 N CB -0.604 37.882 38.487 -0.001 0.000 1.029 106 N HN 0.707 nan 8.380 nan 0.000 0.428 107 E N 0.525 120.723 120.200 -0.003 0.000 2.106 107 E HA 0.011 4.363 4.350 0.003 0.000 0.192 107 E C 2.141 178.733 176.600 -0.013 0.000 0.984 107 E CA 0.411 56.808 56.400 -0.005 0.000 0.806 107 E CB -0.249 29.451 29.700 -0.000 0.000 0.750 107 E HN 0.420 nan 8.360 nan 0.000 0.458 108 I N -0.157 120.405 120.570 -0.014 0.000 2.252 108 I HA -0.226 3.946 4.170 0.003 0.000 0.245 108 I C 1.989 178.087 176.117 -0.032 0.000 1.102 108 I CA 0.606 61.893 61.300 -0.023 0.000 1.385 108 I CB -0.116 37.872 38.000 -0.019 0.000 1.064 108 I HN 0.002 nan 8.210 nan 0.000 0.414 109 V N 1.070 120.968 119.914 -0.027 0.000 2.295 109 V HA -0.313 3.809 4.120 0.003 0.000 0.246 109 V C 2.726 178.793 176.094 -0.045 0.000 1.049 109 V CA 2.047 64.327 62.300 -0.034 0.000 1.024 109 V CB -1.029 30.781 31.823 -0.023 0.000 0.648 109 V HN 0.499 nan 8.190 nan 0.000 0.447 110 A N -0.123 122.674 122.820 -0.038 0.000 1.908 110 A HA -0.262 4.060 4.320 0.003 0.000 0.218 110 A C 1.986 179.540 177.584 -0.051 0.000 1.181 110 A CA 2.099 54.110 52.037 -0.044 0.000 0.627 110 A CB -0.610 18.376 19.000 -0.023 0.000 0.818 110 A HN 0.555 nan 8.150 nan 0.000 0.445 111 D N -0.264 120.110 120.400 -0.042 0.000 2.144 111 D HA -0.094 4.548 4.640 0.003 0.000 0.200 111 D C 1.935 178.197 176.300 -0.062 0.000 0.978 111 D CA 1.213 55.186 54.000 -0.045 0.000 0.833 111 D CB -0.255 40.523 40.800 -0.036 0.000 0.961 111 D HN 0.487 nan 8.370 nan 0.000 0.470 112 K N 0.469 120.827 120.400 -0.071 0.000 2.057 112 K HA -0.073 4.249 4.320 0.003 0.000 0.207 112 K C 2.215 178.749 176.600 -0.110 0.000 1.049 112 K CA 0.619 56.850 56.287 -0.095 0.000 0.931 112 K CB -0.163 32.279 32.500 -0.096 0.000 0.714 112 K HN -0.002 nan 8.250 nan 0.000 0.440 113 V N 1.571 121.425 119.914 -0.101 0.000 2.255 113 V HA -0.291 3.831 4.120 0.003 0.000 0.247 113 V C 2.427 178.451 176.094 -0.117 0.000 1.051 113 V CA 2.126 64.355 62.300 -0.118 0.000 1.018 113 V CB -0.771 30.974 31.823 -0.130 0.000 0.641 113 V HN 0.376 nan 8.190 nan 0.000 0.445 114 A N -0.041 122.720 122.820 -0.099 0.000 1.883 114 A HA -0.179 4.143 4.320 0.003 0.000 0.217 114 A C 2.440 179.988 177.584 -0.061 0.000 1.186 114 A CA 2.393 54.382 52.037 -0.081 0.000 0.624 114 A CB -0.921 18.043 19.000 -0.059 0.000 0.822 114 A HN 0.601 nan 8.150 nan 0.000 0.444 115 A N -0.171 122.611 122.820 -0.064 0.000 1.883 115 A HA 0.113 4.435 4.320 0.003 0.000 0.217 115 A C 2.545 180.097 177.584 -0.052 0.000 1.186 115 A CA 2.365 54.369 52.037 -0.054 0.000 0.624 115 A CB -1.149 17.810 19.000 -0.069 0.000 0.822 115 A HN 1.162 nan 8.150 nan 0.000 0.444 116 A N -0.622 122.130 122.820 -0.113 0.000 1.908 116 A HA -0.028 4.294 4.320 0.003 0.000 0.218 116 A C 2.243 179.875 177.584 0.080 0.000 1.181 116 A CA 1.932 53.880 52.037 -0.148 0.000 0.627 116 A CB -0.950 17.876 19.000 -0.290 0.000 0.818 116 A HN 0.427 nan 8.150 nan 0.000 0.445 117 V N -0.216 119.701 119.914 0.005 0.000 2.307 117 V HA -0.223 3.899 4.120 0.003 0.000 0.245 117 V C 3.029 179.142 176.094 0.031 0.000 1.045 117 V CA 1.837 64.141 62.300 0.006 0.000 1.024 117 V CB -1.286 30.498 31.823 -0.065 0.000 0.651 117 V HN 0.607 nan 8.190 nan 0.000 0.449 118 A N -1.057 121.775 122.820 0.021 0.000 2.024 118 A HA -0.198 4.124 4.320 0.003 0.000 0.220 118 A C 2.293 179.911 177.584 0.057 0.000 1.164 118 A CA 2.036 54.087 52.037 0.025 0.000 0.643 118 A CB -0.461 18.547 19.000 0.012 0.000 0.806 118 A HN 0.450 nan 8.150 nan 0.000 0.451 119 S N -1.441 114.334 115.700 0.125 0.000 2.614 119 S HA 0.386 4.858 4.470 0.003 0.000 0.230 119 S C 1.098 175.787 174.600 0.149 0.000 0.952 119 S CA 0.847 59.159 58.200 0.186 0.000 0.949 119 S CB -0.702 62.688 63.200 0.317 0.000 0.786 119 S HN 1.700 nan 8.310 nan 0.000 0.478 120 G N 0.967 109.808 108.800 0.067 0.000 2.160 120 G HA2 -0.246 3.716 3.960 0.003 0.000 0.244 120 G HA3 -0.246 3.716 3.960 0.003 0.000 0.244 120 G C -0.125 174.668 174.900 -0.179 0.000 1.022 120 G CA -0.119 44.942 45.100 -0.066 0.000 0.741 120 G HN 0.466 nan 8.290 nan 0.000 0.508 121 F N 0.109 119.994 119.950 -0.107 0.000 2.379 121 F HA 0.697 5.225 4.527 0.003 0.000 0.332 121 F C 1.090 176.718 175.800 -0.286 0.000 1.096 121 F CA -0.922 56.983 58.000 -0.158 0.000 1.105 121 F CB 1.040 39.978 39.000 -0.103 0.000 1.189 121 F HN -0.059 nan 8.300 nan 0.000 0.515 122 M N 3.141 122.522 119.600 -0.365 0.000 2.211 122 M HA 0.335 4.817 4.480 0.003 0.000 0.356 122 M C -0.797 175.283 176.300 -0.365 0.000 1.216 122 M CA -0.393 54.499 55.300 -0.680 0.000 1.134 122 M CB 0.982 32.473 32.600 -1.849 0.000 1.564 122 M HN 0.158 nan 8.290 nan 0.000 0.463 123 V N 5.232 125.007 119.914 -0.231 0.000 2.531 123 V HA 0.475 4.597 4.120 0.003 0.000 0.301 123 V C -0.120 175.977 176.094 0.005 0.000 1.034 123 V CA -0.630 61.632 62.300 -0.063 0.000 0.865 123 V CB 2.114 33.885 31.823 -0.087 0.000 0.995 123 V HN 0.697 nan 8.190 nan 0.000 0.424 124 I N 4.466 125.102 120.570 0.111 0.000 2.291 124 I HA 0.566 4.738 4.170 0.003 0.000 0.290 124 I C 0.601 176.766 176.117 0.080 0.000 1.050 124 I CA -0.153 61.229 61.300 0.137 0.000 1.245 124 I CB 1.261 39.390 38.000 0.215 0.000 1.405 124 I HN 0.705 nan 8.210 nan 0.000 0.478 125 A N 6.398 129.245 122.820 0.046 0.000 2.274 125 A HA 0.548 4.869 4.320 0.003 0.000 0.309 125 A C -0.406 177.204 177.584 0.043 0.000 1.226 125 A CA -0.375 51.674 52.037 0.019 0.000 0.853 125 A CB 0.401 19.383 19.000 -0.030 0.000 1.146 125 A HN 0.769 nan 8.150 nan 0.000 0.518 126 C N 3.424 122.750 119.300 0.043 0.000 2.350 126 C HA 0.758 5.220 4.460 0.003 0.000 0.348 126 C C 0.442 175.437 174.990 0.008 0.000 1.260 126 C CA -0.437 58.601 59.018 0.034 0.000 1.966 126 C CB -0.702 27.066 27.740 0.047 0.000 2.380 126 C HN 0.769 nan 8.230 nan 0.000 0.535 127 I N 0.338 120.911 120.570 0.005 0.000 3.174 127 I HA 1.033 5.205 4.170 0.003 0.000 0.313 127 I C -0.185 175.922 176.117 -0.016 0.000 1.155 127 I CA -0.610 60.700 61.300 0.017 0.000 0.977 127 I CB 2.249 40.281 38.000 0.053 0.000 1.248 127 I HN 0.844 nan 8.210 nan 0.000 0.453 128 G N 1.972 110.789 108.800 0.028 0.000 2.343 128 G HA2 0.290 4.252 3.960 0.003 0.000 0.298 128 G HA3 0.290 4.252 3.960 0.003 0.000 0.298 128 G C -1.899 173.047 174.900 0.076 0.000 1.644 128 G CA -0.663 44.423 45.100 -0.023 0.000 0.958 128 G HN 1.032 nan 8.290 nan 0.000 0.702 129 E N 0.472 120.784 120.200 0.187 0.000 2.214 129 E HA 0.683 5.035 4.350 0.003 0.000 0.274 129 E C 0.513 177.248 176.600 0.226 0.000 0.977 129 E CA -0.116 56.403 56.400 0.199 0.000 0.827 129 E CB 1.555 31.384 29.700 0.215 0.000 1.130 129 E HN 0.837 nan 8.360 nan 0.000 0.394 130 T N 0.151 114.792 114.554 0.144 0.000 2.788 130 T HA 0.102 4.453 4.350 0.003 0.000 0.280 130 T C 1.303 176.103 174.700 0.168 0.000 0.984 130 T CA -0.637 61.529 62.100 0.108 0.000 0.972 130 T CB 0.654 69.541 68.868 0.031 0.000 1.039 130 T HN 0.425 nan 8.240 nan 0.000 0.530 131 L N 0.481 121.792 121.223 0.147 0.000 1.989 131 L HA -0.097 4.245 4.340 0.003 0.000 0.211 131 L C 2.748 179.650 176.870 0.053 0.000 1.071 131 L CA 1.921 56.854 54.840 0.154 0.000 0.749 131 L CB -1.479 40.641 42.059 0.102 0.000 0.890 131 L HN 0.894 nan 8.230 nan 0.000 0.431 132 Q N -0.083 119.731 119.800 0.025 0.000 2.152 132 Q HA -0.266 4.076 4.340 0.003 0.000 0.206 132 Q C 2.092 178.093 176.000 0.002 0.000 0.985 132 Q CA 2.348 58.153 55.803 0.005 0.000 0.863 132 Q CB -0.069 28.669 28.738 -0.000 0.000 0.904 132 Q HN 0.728 nan 8.270 nan 0.000 0.422 133 E N -0.320 119.891 120.200 0.018 0.000 2.072 133 E HA -0.192 4.160 4.350 0.003 0.000 0.190 133 E C 2.097 178.686 176.600 -0.018 0.000 0.982 133 E CA 1.144 57.552 56.400 0.014 0.000 0.803 133 E CB -0.108 29.617 29.700 0.043 0.000 0.755 133 E HN 0.220 nan 8.360 nan 0.000 0.453 134 R N 1.673 122.146 120.500 -0.046 0.000 2.070 134 R HA -0.163 4.179 4.340 0.003 0.000 0.233 134 R C 1.803 178.010 176.300 -0.155 0.000 1.137 134 R CA 1.926 57.924 56.100 -0.170 0.000 0.945 134 R CB -0.248 29.791 30.300 -0.435 0.000 0.845 134 R HN 0.063 nan 8.270 nan 0.000 0.430 135 E N 0.052 120.182 120.200 -0.117 0.000 2.204 135 E HA -0.107 4.244 4.350 0.003 0.000 0.195 135 E C 1.160 177.723 176.600 -0.062 0.000 0.990 135 E CA 1.400 57.746 56.400 -0.091 0.000 0.821 135 E CB 0.084 29.750 29.700 -0.057 0.000 0.750 135 E HN 0.595 nan 8.360 nan 0.000 0.477 136 S N -1.109 114.563 115.700 -0.046 0.000 2.634 136 S HA 0.234 4.706 4.470 0.003 0.000 0.221 136 S C 1.348 175.928 174.600 -0.033 0.000 0.952 136 S CA 0.118 58.299 58.200 -0.032 0.000 0.930 136 S CB 0.631 63.820 63.200 -0.018 0.000 0.780 136 S HN 0.317 nan 8.310 nan 0.000 0.498 137 G N 1.956 110.727 108.800 -0.049 0.000 2.147 137 G HA2 -0.279 3.683 3.960 0.003 0.000 0.244 137 G HA3 -0.279 3.683 3.960 0.003 0.000 0.244 137 G C 0.572 175.454 174.900 -0.030 0.000 1.005 137 G CA 0.197 45.270 45.100 -0.045 0.000 0.713 137 G HN 0.557 nan 8.290 nan 0.000 0.515 138 R N -0.358 120.128 120.500 -0.025 0.000 2.427 138 R HA 0.200 4.542 4.340 0.003 0.000 0.262 138 R C 2.171 178.473 176.300 0.005 0.000 0.943 138 R CA 0.524 56.620 56.100 -0.007 0.000 1.081 138 R CB -0.024 30.276 30.300 0.001 0.000 1.166 138 R HN 0.338 nan 8.270 nan 0.000 0.534 139 T N 1.419 115.970 114.554 -0.005 0.000 2.607 139 T HA -0.265 4.087 4.350 0.003 0.000 0.267 139 T C 2.042 176.762 174.700 0.034 0.000 1.049 139 T CA 2.013 64.129 62.100 0.027 0.000 1.162 139 T CB -0.157 68.710 68.868 -0.001 0.000 0.863 139 T HN 0.412 nan 8.240 nan 0.000 0.424 140 A N 0.668 123.494 122.820 0.009 0.000 1.883 140 A HA -0.084 4.238 4.320 0.003 0.000 0.217 140 A C 2.615 180.197 177.584 -0.004 0.000 1.186 140 A CA 1.948 53.987 52.037 0.003 0.000 0.624 140 A CB -1.233 17.770 19.000 0.005 0.000 0.822 140 A HN 0.379 nan 8.150 nan 0.000 0.444 141 V N -0.340 119.575 119.914 0.002 0.000 2.358 141 V HA -0.174 3.948 4.120 0.003 0.000 0.246 141 V C 2.357 178.445 176.094 -0.010 0.000 1.047 141 V CA 2.422 64.721 62.300 -0.002 0.000 1.035 141 V CB -0.476 31.351 31.823 0.006 0.000 0.658 141 V HN 0.314 nan 8.190 nan 0.000 0.452 142 V N -0.024 119.895 119.914 0.008 0.000 2.233 142 V HA -0.221 3.901 4.120 0.003 0.000 0.247 142 V C 2.550 178.645 176.094 0.002 0.000 1.050 142 V CA 2.324 64.634 62.300 0.017 0.000 1.010 142 V CB -0.652 31.200 31.823 0.048 0.000 0.637 142 V HN 0.451 nan 8.190 nan 0.000 0.444 143 V N -0.235 119.691 119.914 0.020 0.000 2.343 143 V HA -0.241 3.881 4.120 0.003 0.000 0.247 143 V C 2.284 178.307 176.094 -0.118 0.000 1.051 143 V CA 1.919 64.227 62.300 0.013 0.000 1.036 143 V CB -0.523 31.345 31.823 0.075 0.000 0.654 143 V HN 0.447 nan 8.190 nan 0.000 0.451 144 L N -0.574 120.545 121.223 -0.173 0.000 2.141 144 L HA -0.131 4.210 4.340 0.003 0.000 0.209 144 L C 2.534 179.180 176.870 -0.374 0.000 1.094 144 L CA 1.618 56.224 54.840 -0.390 0.000 0.763 144 L CB -0.894 40.996 42.059 -0.282 0.000 0.908 144 L HN 0.360 nan 8.230 nan 0.000 0.437 145 T N -0.955 113.493 114.554 -0.175 0.000 2.812 145 T HA -0.162 4.190 4.350 0.003 0.000 0.264 145 T C 1.913 176.546 174.700 -0.111 0.000 1.042 145 T CA 1.059 63.094 62.100 -0.109 0.000 1.140 145 T CB -0.035 68.808 68.868 -0.041 0.000 0.870 145 T HN 0.359 nan 8.240 nan 0.000 0.445 146 Q N 0.282 120.022 119.800 -0.100 0.000 2.050 146 Q HA 0.028 4.369 4.340 0.003 0.000 0.202 146 Q C 2.316 178.251 176.000 -0.108 0.000 0.980 146 Q CA 1.227 56.987 55.803 -0.071 0.000 0.840 146 Q CB -0.227 28.493 28.738 -0.031 0.000 0.898 146 Q HN 0.451 nan 8.270 nan 0.000 0.424 147 I N 0.180 120.627 120.570 -0.205 0.000 2.353 147 I HA -0.199 3.973 4.170 0.003 0.000 0.248 147 I C 2.063 178.022 176.117 -0.264 0.000 1.119 147 I CA 0.673 61.837 61.300 -0.226 0.000 1.417 147 I CB -0.101 37.721 38.000 -0.296 0.000 1.078 147 I HN 0.167 nan 8.210 nan 0.000 0.421 148 A N 0.776 123.333 122.820 -0.437 0.000 1.940 148 A HA -0.204 4.118 4.320 0.003 0.000 0.219 148 A C 2.461 180.092 177.584 0.078 0.000 1.176 148 A CA 1.762 53.743 52.037 -0.094 0.000 0.631 148 A CB -0.860 18.136 19.000 -0.006 0.000 0.814 148 A HN 0.536 nan 8.150 nan 0.000 0.446 149 A N -0.163 122.659 122.820 0.004 0.000 1.902 149 A HA -0.088 4.234 4.320 0.003 0.000 0.217 149 A C 2.120 179.723 177.584 0.031 0.000 1.181 149 A CA 1.570 53.622 52.037 0.024 0.000 0.623 149 A CB -0.566 18.433 19.000 -0.002 0.000 0.818 149 A HN 0.497 nan 8.150 nan 0.000 0.443 150 I N -0.362 120.216 120.570 0.013 0.000 2.252 150 I HA -0.242 3.930 4.170 0.003 0.000 0.245 150 I C 2.929 179.062 176.117 0.027 0.000 1.102 150 I CA 1.011 62.302 61.300 -0.016 0.000 1.385 150 I CB -0.241 37.724 38.000 -0.059 0.000 1.064 150 I HN 0.344 nan 8.210 nan 0.000 0.414 151 A N 0.561 123.500 122.820 0.199 0.000 1.972 151 A HA -0.260 4.062 4.320 0.003 0.000 0.219 151 A C 2.350 180.093 177.584 0.266 0.000 1.169 151 A CA 1.795 54.077 52.037 0.408 0.000 0.635 151 A CB -0.543 18.937 19.000 0.800 0.000 0.810 151 A HN 0.384 nan 8.150 nan 0.000 0.446 152 K N -0.266 120.251 120.400 0.195 0.000 2.152 152 K HA -0.149 4.173 4.320 0.003 0.000 0.206 152 K C 0.861 177.513 176.600 0.085 0.000 1.048 152 K CA 1.410 57.778 56.287 0.136 0.000 0.933 152 K CB -0.003 32.559 32.500 0.104 0.000 0.721 152 K HN 0.215 nan 8.250 nan 0.000 0.447 153 K N 0.553 120.983 120.400 0.051 0.000 2.410 153 K HA 0.196 4.518 4.320 0.003 0.000 0.200 153 K C 0.015 176.613 176.600 -0.003 0.000 1.023 153 K CA 0.126 56.422 56.287 0.014 0.000 1.149 153 K CB 0.365 32.858 32.500 -0.012 0.000 0.859 153 K HN 0.182 nan 8.250 nan 0.000 0.514 154 L N 0.523 121.759 121.223 0.023 0.000 2.323 154 L HA 0.413 4.755 4.340 0.003 0.000 0.265 154 L C -0.069 176.860 176.870 0.098 0.000 1.012 154 L CA -0.987 53.851 54.840 -0.004 0.000 0.820 154 L CB 1.918 43.881 42.059 -0.160 0.000 1.334 154 L HN -0.178 nan 8.230 nan 0.000 0.427 155 K N 0.242 120.698 120.400 0.092 0.000 2.185 155 K HA 0.310 4.631 4.320 0.003 0.000 0.240 155 K C 0.354 177.109 176.600 0.259 0.000 0.983 155 K CA -0.847 55.526 56.287 0.143 0.000 0.873 155 K CB 2.164 34.715 32.500 0.084 0.000 1.118 155 K HN 0.391 nan 8.250 nan 0.000 0.441 156 K N 1.187 121.726 120.400 0.231 0.000 2.074 156 K HA -0.220 4.102 4.320 0.003 0.000 0.209 156 K C 1.720 178.490 176.600 0.284 0.000 1.048 156 K CA 1.903 58.346 56.287 0.260 0.000 0.926 156 K CB -0.166 32.387 32.500 0.089 0.000 0.713 156 K HN 0.705 nan 8.250 nan 0.000 0.444 157 A N 1.322 124.243 122.820 0.168 0.000 2.015 157 A HA -0.147 4.174 4.320 0.003 0.000 0.219 157 A C 1.485 179.146 177.584 0.128 0.000 1.163 157 A CA 1.704 53.816 52.037 0.124 0.000 0.646 157 A CB -0.343 18.699 19.000 0.071 0.000 0.806 157 A HN 0.392 nan 8.150 nan 0.000 0.448 158 D N -0.891 119.576 120.400 0.113 0.000 2.218 158 D HA -0.177 4.465 4.640 0.003 0.000 0.204 158 D C 1.369 177.664 176.300 -0.009 0.000 0.976 158 D CA 0.895 54.898 54.000 0.006 0.000 0.853 158 D CB -0.388 40.359 40.800 -0.088 0.000 0.939 158 D HN 0.751 nan 8.370 nan 0.000 0.481 159 W N 1.697 123.004 121.300 0.013 0.000 2.421 159 W HA -0.025 4.635 4.660 -0.000 0.000 0.270 159 W C 2.460 178.983 176.519 0.007 0.000 1.233 159 W CA 0.911 58.268 57.345 0.019 0.000 1.226 159 W CB -0.387 29.092 29.460 0.032 0.000 1.121 159 W HN -0.057 nan 8.180 nan 0.000 0.579 160 A N -0.019 122.914 122.820 0.189 0.000 2.070 160 A HA -0.145 4.177 4.320 0.003 0.000 0.220 160 A C 1.854 179.456 177.584 0.030 0.000 1.159 160 A CA 1.271 53.371 52.037 0.105 0.000 0.656 160 A CB -0.282 18.760 19.000 0.071 0.000 0.800 160 A HN 0.004 nan 8.150 nan 0.000 0.453 161 K N -0.727 119.661 120.400 -0.019 0.000 2.374 161 K HA 0.306 4.628 4.320 0.003 0.000 0.196 161 K C -0.159 176.354 176.600 -0.144 0.000 1.023 161 K CA 0.113 56.332 56.287 -0.113 0.000 1.103 161 K CB 0.203 32.633 32.500 -0.117 0.000 0.848 161 K HN 0.272 nan 8.250 nan 0.000 0.528 162 V N 1.217 121.086 119.914 -0.075 0.000 2.630 162 V HA 0.408 4.530 4.120 0.003 0.000 0.305 162 V C -0.300 175.816 176.094 0.037 0.000 1.046 162 V CA -0.891 61.356 62.300 -0.088 0.000 0.934 162 V CB 2.377 34.050 31.823 -0.250 0.000 1.003 162 V HN -0.235 nan 8.190 nan 0.000 0.451 163 V N 4.892 124.835 119.914 0.048 0.000 2.789 163 V HA 0.543 4.665 4.120 0.003 0.000 0.311 163 V C -0.784 175.381 176.094 0.119 0.000 1.073 163 V CA -0.610 61.767 62.300 0.128 0.000 0.921 163 V CB 2.171 34.103 31.823 0.182 0.000 1.009 163 V HN 0.566 nan 8.190 nan 0.000 0.426 164 I N 3.036 123.691 120.570 0.142 0.000 2.412 164 I HA 0.737 4.909 4.170 0.003 0.000 0.296 164 I C 0.321 176.500 176.117 0.104 0.000 0.987 164 I CA -0.522 60.848 61.300 0.116 0.000 1.180 164 I CB 1.717 39.797 38.000 0.133 0.000 1.340 164 I HN 0.744 nan 8.210 nan 0.000 0.455 165 A N 6.245 129.121 122.820 0.094 0.000 2.291 165 A HA 0.440 4.762 4.320 0.003 0.000 0.311 165 A C -1.187 176.442 177.584 0.075 0.000 1.224 165 A CA -0.508 51.586 52.037 0.095 0.000 0.821 165 A CB 0.517 19.578 19.000 0.102 0.000 1.172 165 A HN 0.580 nan 8.150 nan 0.000 0.494 166 Y N 2.194 122.470 120.300 -0.041 0.000 2.404 166 Y HA 0.402 4.954 4.550 0.003 0.000 0.344 166 Y C -0.001 175.884 175.900 -0.024 0.000 0.995 166 Y CA -0.070 58.017 58.100 -0.022 0.000 1.201 166 Y CB 0.632 39.064 38.460 -0.048 0.000 1.151 166 Y HN 0.673 nan 8.280 nan 0.000 0.517 167 E N 9.006 128.775 120.200 -0.718 0.000 2.073 167 E HA 0.241 4.593 4.350 0.003 0.000 0.269 167 E C -2.575 173.510 176.600 -0.857 0.000 0.917 167 E CA -2.349 53.640 56.400 -0.685 0.000 0.757 167 E CB 0.939 30.383 29.700 -0.427 0.000 1.111 167 E HN 0.470 nan 8.360 nan 0.000 0.410 168 P HA -0.007 nan 4.420 nan 0.000 0.268 168 P C 0.830 177.739 177.300 -0.650 0.000 1.485 168 P CA 0.006 62.685 63.100 -0.701 0.000 1.102 168 P CB 0.511 31.697 31.700 -0.856 0.000 1.501 169 V N 3.088 122.816 119.914 -0.309 0.000 2.453 169 V HA -0.198 3.923 4.120 0.003 0.000 0.252 169 V C 1.901 177.892 176.094 -0.171 0.000 1.068 169 V CA 1.601 63.782 62.300 -0.198 0.000 1.070 169 V CB -1.320 30.463 31.823 -0.067 0.000 0.664 169 V HN 0.653 nan 8.190 nan 0.000 0.461 170 W N 0.420 121.685 121.300 -0.057 0.000 2.747 170 W HA 0.193 4.854 4.660 0.003 0.000 0.244 170 W C 1.189 177.697 176.519 -0.018 0.000 1.270 170 W CA 0.658 57.983 57.345 -0.034 0.000 1.333 170 W CB -0.628 28.837 29.460 0.008 0.000 1.139 170 W HN 0.347 nan 8.180 nan 0.000 0.662 171 A N 0.679 123.235 122.820 -0.440 0.000 2.551 171 A HA 0.286 4.608 4.320 0.003 0.000 0.252 171 A C 0.182 177.624 177.584 -0.237 0.000 1.199 171 A CA -0.236 51.553 52.037 -0.413 0.000 0.972 171 A CB -0.094 18.404 19.000 -0.837 0.000 1.153 171 A HN 0.072 nan 8.150 nan 0.000 0.559 172 I N 0.982 121.431 120.570 -0.202 0.000 2.307 172 I HA 0.487 4.659 4.170 0.003 0.000 0.287 172 I C 1.184 177.240 176.117 -0.103 0.000 1.054 172 I CA 0.292 61.511 61.300 -0.135 0.000 1.218 172 I CB -0.495 37.434 38.000 -0.119 0.000 1.398 172 I HN 0.452 nan 8.210 nan 0.000 0.475 173 G N 4.630 113.387 108.800 -0.072 0.000 2.182 173 G HA2 -0.251 3.711 3.960 0.003 0.000 0.248 173 G HA3 -0.251 3.711 3.960 0.003 0.000 0.248 173 G C 0.508 175.377 174.900 -0.051 0.000 1.042 173 G CA 0.559 45.623 45.100 -0.059 0.000 0.775 173 G HN 0.773 nan 8.290 nan 0.000 0.501 174 T N -4.574 109.962 114.554 -0.029 0.000 3.009 174 T HA 0.495 4.847 4.350 0.003 0.000 0.267 174 T C 2.183 176.897 174.700 0.023 0.000 0.942 174 T CA 1.583 63.682 62.100 -0.001 0.000 0.883 174 T CB 0.723 69.605 68.868 0.024 0.000 1.192 174 T HN 2.105 nan 8.240 nan 0.000 0.524 175 G N 1.977 110.789 108.800 0.020 0.000 2.175 175 G HA2 -0.205 3.757 3.960 0.003 0.000 0.244 175 G HA3 -0.205 3.757 3.960 0.003 0.000 0.244 175 G C 0.108 175.045 174.900 0.063 0.000 0.982 175 G CA 0.173 45.292 45.100 0.032 0.000 0.641 175 G HN 0.628 nan 8.290 nan 0.000 0.527 179 T N 0.714 115.391 114.554 0.205 0.000 2.918 179 T HA 0.646 4.998 4.350 0.003 0.000 0.283 179 T C -1.658 173.059 174.700 0.030 0.000 1.001 179 T CA -1.525 60.633 62.100 0.098 0.000 1.041 179 T CB 1.108 70.031 68.868 0.091 0.000 1.028 179 T HN 0.181 nan 8.240 nan 0.000 0.511 180 P HA -0.167 nan 4.420 nan 0.000 0.216 180 P C 1.696 178.961 177.300 -0.059 0.000 1.153 180 P CA 1.135 64.190 63.100 -0.076 0.000 0.858 180 P CB 0.046 31.717 31.700 -0.048 0.000 0.789 181 Q N -0.298 119.494 119.800 -0.014 0.000 2.079 181 Q HA -0.231 4.111 4.340 0.003 0.000 0.200 181 Q C 2.148 178.159 176.000 0.017 0.000 0.974 181 Q CA 1.521 57.320 55.803 -0.006 0.000 0.840 181 Q CB -0.284 28.457 28.738 0.004 0.000 0.898 181 Q HN 0.329 nan 8.270 nan 0.000 0.430 182 Q N -0.245 119.597 119.800 0.071 0.000 2.124 182 Q HA -0.123 4.219 4.340 0.003 0.000 0.202 182 Q C 2.048 178.142 176.000 0.157 0.000 0.977 182 Q CA 1.365 57.251 55.803 0.138 0.000 0.850 182 Q CB -0.139 28.763 28.738 0.273 0.000 0.901 182 Q HN 0.458 nan 8.270 nan 0.000 0.429 183 A N 0.816 123.701 122.820 0.109 0.000 1.873 183 A HA -0.272 4.050 4.320 0.003 0.000 0.215 183 A C 2.081 179.638 177.584 -0.046 0.000 1.186 183 A CA 1.668 53.747 52.037 0.070 0.000 0.616 183 A CB -0.602 18.220 19.000 -0.297 0.000 0.823 183 A HN 0.270 nan 8.150 nan 0.000 0.442 184 Q N 0.354 120.082 119.800 -0.119 0.000 2.077 184 Q HA -0.237 4.104 4.340 0.003 0.000 0.206 184 Q C 1.951 177.942 176.000 -0.015 0.000 0.989 184 Q CA 2.540 58.282 55.803 -0.102 0.000 0.853 184 Q CB -0.479 28.206 28.738 -0.088 0.000 0.907 184 Q HN 0.770 nan 8.270 nan 0.000 0.418 185 E N -0.986 119.209 120.200 -0.007 0.000 2.077 185 E HA -0.212 4.140 4.350 0.003 0.000 0.193 185 E C 1.756 178.341 176.600 -0.025 0.000 0.989 185 E CA 1.141 57.538 56.400 -0.006 0.000 0.800 185 E CB -0.293 29.405 29.700 -0.003 0.000 0.746 185 E HN 0.445 nan 8.360 nan 0.000 0.452 186 A N 1.064 123.844 122.820 -0.067 0.000 1.877 186 A HA -0.203 4.119 4.320 0.003 0.000 0.216 186 A C 1.999 179.475 177.584 -0.180 0.000 1.186 186 A CA 1.639 53.513 52.037 -0.272 0.000 0.620 186 A CB -0.973 17.537 19.000 -0.817 0.000 0.822 186 A HN 0.437 nan 8.150 nan 0.000 0.443 187 H N -0.753 118.202 119.070 -0.190 0.000 2.321 187 H HA -0.083 4.474 4.556 0.003 0.000 0.300 187 H C 2.612 177.919 175.328 -0.035 0.000 1.087 187 H CA 1.133 57.139 56.048 -0.070 0.000 1.319 187 H CB -0.093 29.659 29.762 -0.016 0.000 1.379 187 H HN 0.561 nan 8.280 nan 0.000 0.501 188 A N 1.342 124.218 122.820 0.093 0.000 1.883 188 A HA -0.165 4.157 4.320 0.003 0.000 0.217 188 A C 2.437 180.045 177.584 0.040 0.000 1.186 188 A CA 1.315 53.381 52.037 0.049 0.000 0.624 188 A CB -0.825 18.189 19.000 0.024 0.000 0.822 188 A HN 0.295 nan 8.150 nan 0.000 0.444 189 L N -0.047 121.188 121.223 0.020 0.000 2.043 189 L HA -0.185 4.157 4.340 0.003 0.000 0.212 189 L C 2.256 179.163 176.870 0.060 0.000 1.075 189 L CA 1.925 56.781 54.840 0.028 0.000 0.752 189 L CB -0.338 41.716 42.059 -0.009 0.000 0.891 189 L HN 0.469 nan 8.230 nan 0.000 0.432 190 I N -1.208 119.378 120.570 0.027 0.000 2.202 190 I HA -0.269 3.903 4.170 0.003 0.000 0.242 190 I C 2.717 178.914 176.117 0.132 0.000 1.091 190 I CA 1.221 62.557 61.300 0.060 0.000 1.368 190 I CB -0.322 37.675 38.000 -0.005 0.000 1.058 190 I HN 0.241 nan 8.210 nan 0.000 0.410 191 R N 0.541 121.093 120.500 0.087 0.000 2.075 191 R HA -0.136 4.206 4.340 0.003 0.000 0.232 191 R C 2.521 178.860 176.300 0.064 0.000 1.126 191 R CA 1.631 57.775 56.100 0.073 0.000 0.963 191 R CB -0.060 30.270 30.300 0.050 0.000 0.858 191 R HN 0.227 nan 8.270 nan 0.000 0.435 192 S N -0.027 115.716 115.700 0.071 0.000 2.365 192 S HA -0.232 4.240 4.470 0.003 0.000 0.225 192 S C 1.239 175.880 174.600 0.069 0.000 1.039 192 S CA 1.626 59.858 58.200 0.054 0.000 1.033 192 S CB -0.471 62.767 63.200 0.063 0.000 0.887 192 S HN 0.556 nan 8.310 nan 0.000 0.447 193 W N 1.990 123.268 121.300 -0.038 0.000 2.358 193 W HA -0.145 4.518 4.660 0.005 0.000 0.303 193 W C 2.030 178.502 176.519 -0.078 0.000 1.208 193 W CA 1.099 58.421 57.345 -0.038 0.000 1.274 193 W CB -0.450 29.004 29.460 -0.009 0.000 1.138 193 W HN 0.007 nan 8.180 nan 0.000 0.515 194 V N -0.199 119.821 119.914 0.178 0.000 2.343 194 V HA -0.317 3.805 4.120 0.003 0.000 0.247 194 V C 2.429 178.343 176.094 -0.300 0.000 1.051 194 V CA 2.127 64.354 62.300 -0.122 0.000 1.036 194 V CB -1.298 30.468 31.823 -0.094 0.000 0.654 194 V HN 0.290 nan 8.190 nan 0.000 0.451 195 S N -0.181 115.410 115.700 -0.182 0.000 2.356 195 S HA -0.198 4.274 4.470 0.003 0.000 0.223 195 S C 2.256 176.720 174.600 -0.226 0.000 1.032 195 S CA 2.115 60.207 58.200 -0.179 0.000 1.005 195 S CB -0.277 62.861 63.200 -0.104 0.000 0.867 195 S HN 0.666 nan 8.310 nan 0.000 0.449 196 S N 0.851 116.402 115.700 -0.248 0.000 2.356 196 S HA -0.072 4.400 4.470 0.003 0.000 0.223 196 S C 2.120 176.494 174.600 -0.377 0.000 1.032 196 S CA 1.310 59.347 58.200 -0.273 0.000 1.005 196 S CB -0.301 62.742 63.200 -0.261 0.000 0.867 196 S HN 0.528 nan 8.310 nan 0.000 0.449 197 K N 0.349 120.377 120.400 -0.621 0.000 2.211 197 K HA 0.288 4.610 4.320 0.003 0.000 0.201 197 K C 1.844 178.139 176.600 -0.509 0.000 1.052 197 K CA 0.544 56.407 56.287 -0.707 0.000 0.973 197 K CB -0.321 31.330 32.500 -1.415 0.000 0.766 197 K HN 0.390 nan 8.250 nan 0.000 0.466 198 I N -1.406 118.854 120.570 -0.515 0.000 3.445 198 I HA 0.352 4.524 4.170 0.003 0.000 0.288 198 I C 1.052 176.969 176.117 -0.333 0.000 1.198 198 I CA 0.785 61.819 61.300 -0.445 0.000 1.417 198 I CB -0.088 37.457 38.000 -0.757 0.000 1.205 198 I HN 0.352 nan 8.210 nan 0.000 0.448 199 G N 0.253 108.869 108.800 -0.307 0.000 2.322 199 G HA2 0.325 4.287 3.960 0.003 0.000 0.289 199 G HA3 0.325 4.287 3.960 0.003 0.000 0.289 199 G C 0.319 175.111 174.900 -0.179 0.000 1.687 199 G CA -0.172 44.803 45.100 -0.208 0.000 0.944 199 G HN 0.143 nan 8.290 nan 0.000 0.718 200 A N 1.011 123.755 122.820 -0.127 0.000 1.933 200 A HA 0.044 4.366 4.320 0.003 0.000 0.218 200 A C 2.145 179.682 177.584 -0.078 0.000 1.175 200 A CA 2.636 54.616 52.037 -0.095 0.000 0.628 200 A CB -0.465 18.492 19.000 -0.071 0.000 0.814 200 A HN 1.019 nan 8.150 nan 0.000 0.444 201 D N 0.205 120.561 120.400 -0.074 0.000 2.084 201 D HA -0.131 4.511 4.640 0.003 0.000 0.194 201 D C 1.768 178.035 176.300 -0.054 0.000 0.990 201 D CA 1.571 55.541 54.000 -0.050 0.000 0.826 201 D CB -1.255 39.522 40.800 -0.038 0.000 0.971 201 D HN 0.203 nan 8.370 nan 0.000 0.453 202 V N 1.473 121.328 119.914 -0.098 0.000 2.282 202 V HA -0.266 3.856 4.120 0.003 0.000 0.249 202 V C 2.835 178.866 176.094 -0.105 0.000 1.057 202 V CA 2.240 64.467 62.300 -0.121 0.000 1.032 202 V CB -1.113 30.528 31.823 -0.303 0.000 0.645 202 V HN 0.421 nan 8.190 nan 0.000 0.447 203 A N 0.326 123.065 122.820 -0.135 0.000 1.908 203 A HA -0.118 4.204 4.320 0.003 0.000 0.218 203 A C 2.402 179.971 177.584 -0.024 0.000 1.181 203 A CA 2.006 53.992 52.037 -0.085 0.000 0.627 203 A CB -1.193 17.752 19.000 -0.092 0.000 0.818 203 A HN 0.562 nan 8.150 nan 0.000 0.445 204 G N -0.876 107.910 108.800 -0.023 0.000 2.422 204 G HA2 -0.132 3.830 3.960 0.003 0.000 0.218 204 G HA3 -0.132 3.830 3.960 0.003 0.000 0.218 204 G C 1.370 176.282 174.900 0.020 0.000 1.140 204 G CA 0.924 46.023 45.100 -0.002 0.000 0.775 204 G HN 0.657 nan 8.290 nan 0.000 0.545 205 E N -0.871 119.346 120.200 0.028 0.000 2.452 205 E HA 0.167 4.519 4.350 0.003 0.000 0.197 205 E C 0.290 176.941 176.600 0.084 0.000 1.022 205 E CA -0.630 55.802 56.400 0.054 0.000 0.890 205 E CB 0.307 30.038 29.700 0.052 0.000 0.918 205 E HN 0.281 nan 8.360 nan 0.000 0.496 206 L N 1.947 123.224 121.223 0.090 0.000 2.455 206 L HA 0.098 4.440 4.340 0.003 0.000 0.272 206 L C -0.270 176.679 176.870 0.132 0.000 1.174 206 L CA 0.108 55.032 54.840 0.141 0.000 0.869 206 L CB 0.440 42.590 42.059 0.152 0.000 1.130 206 L HN -0.245 nan 8.230 nan 0.000 0.474 207 R N 5.479 126.070 120.500 0.152 0.000 2.265 207 R HA 0.504 4.846 4.340 0.003 0.000 0.314 207 R C -0.846 175.543 176.300 0.149 0.000 1.053 207 R CA 0.109 56.298 56.100 0.148 0.000 0.931 207 R CB 0.434 30.833 30.300 0.165 0.000 1.024 207 R HN 0.611 nan 8.270 nan 0.000 0.457 208 I N 5.522 126.175 120.570 0.138 0.000 2.390 208 I HA 0.261 4.433 4.170 0.003 0.000 0.283 208 I C -0.439 175.787 176.117 0.181 0.000 1.016 208 I CA -0.547 60.813 61.300 0.100 0.000 1.151 208 I CB 0.849 38.856 38.000 0.012 0.000 1.293 208 I HN 0.290 nan 8.210 nan 0.000 0.458 209 L N 5.696 127.023 121.223 0.173 0.000 2.334 209 L HA 0.379 4.721 4.340 0.003 0.000 0.277 209 L C -0.499 176.591 176.870 0.366 0.000 1.075 209 L CA -0.846 54.129 54.840 0.226 0.000 0.804 209 L CB 0.869 43.032 42.059 0.174 0.000 1.174 209 L HN 0.447 nan 8.230 nan 0.000 0.438 210 Y N 0.948 121.422 120.300 0.291 0.000 2.316 210 Y HA 0.443 4.994 4.550 0.003 0.000 0.331 210 Y C 0.795 176.911 175.900 0.359 0.000 1.083 210 Y CA -0.597 57.759 58.100 0.427 0.000 1.206 210 Y CB 1.649 40.322 38.460 0.354 0.000 1.195 210 Y HN 0.592 nan 8.280 nan 0.000 0.497 211 G N 3.900 112.407 108.800 -0.487 0.000 3.519 211 G HA2 0.278 4.239 3.960 0.003 0.000 0.269 211 G HA3 0.278 4.239 3.960 0.003 0.000 0.269 211 G C 0.412 174.963 174.900 -0.583 0.000 1.028 211 G CA 0.097 44.984 45.100 -0.355 0.000 0.809 211 G HN 1.020 nan 8.290 nan 0.000 0.521 212 G N 0.246 108.274 108.800 -1.286 0.000 2.616 212 G HA2 0.380 4.342 3.960 0.003 0.000 0.268 212 G HA3 0.380 4.342 3.960 0.003 0.000 0.268 212 G C 0.168 174.968 174.900 -0.167 0.000 1.213 212 G CA -0.209 44.496 45.100 -0.659 0.000 0.926 212 G HN 0.147 nan 8.290 nan 0.000 0.523 213 S N -0.690 114.986 115.700 -0.041 0.000 2.506 213 S HA 0.262 4.734 4.470 0.003 0.000 0.291 213 S C 0.146 174.802 174.600 0.092 0.000 1.230 213 S CA -0.248 57.962 58.200 0.016 0.000 1.107 213 S CB 0.404 63.599 63.200 -0.008 0.000 0.942 213 S HN 0.426 nan 8.310 nan 0.000 0.502 214 V N 5.502 125.451 119.914 0.059 0.000 2.628 214 V HA 0.563 4.684 4.120 0.003 0.000 0.306 214 V C 0.242 176.307 176.094 -0.048 0.000 1.045 214 V CA -0.923 61.380 62.300 0.004 0.000 0.905 214 V CB 1.847 33.602 31.823 -0.114 0.000 0.997 214 V HN 1.008 nan 8.190 nan 0.000 0.436 215 N N 1.756 120.415 118.700 -0.069 0.000 3.229 215 N HA 0.412 5.154 4.740 0.003 0.000 0.315 215 N C 0.979 176.433 175.510 -0.093 0.000 1.520 215 N CA -0.252 52.760 53.050 -0.064 0.000 0.769 215 N CB 1.791 40.265 38.487 -0.023 0.000 1.766 215 N HN 0.524 nan 8.380 nan 0.000 0.618 216 G N 0.213 108.974 108.800 -0.064 0.000 2.442 216 G HA2 -0.242 3.720 3.960 0.003 0.000 0.219 216 G HA3 -0.242 3.720 3.960 0.003 0.000 0.219 216 G C 1.232 176.105 174.900 -0.044 0.000 1.141 216 G CA 0.768 45.832 45.100 -0.060 0.000 0.763 216 G HN 0.564 nan 8.290 nan 0.000 0.554 217 K N 0.988 121.371 120.400 -0.028 0.000 2.026 217 K HA -0.123 4.199 4.320 0.003 0.000 0.208 217 K C 2.153 178.745 176.600 -0.013 0.000 1.048 217 K CA 1.561 57.839 56.287 -0.015 0.000 0.929 217 K CB -0.147 32.349 32.500 -0.006 0.000 0.713 217 K HN 0.496 nan 8.250 nan 0.000 0.439 218 N N 0.038 118.725 118.700 -0.020 0.000 2.254 218 N HA 0.063 4.805 4.740 0.003 0.000 0.190 218 N C 1.332 176.839 175.510 -0.006 0.000 1.107 218 N CA 0.690 53.737 53.050 -0.006 0.000 0.869 218 N CB 0.094 38.585 38.487 0.006 0.000 0.983 218 N HN 0.052 nan 8.380 nan 0.000 0.487 219 A N 0.961 123.739 122.820 -0.070 0.000 1.898 219 A HA -0.037 4.285 4.320 0.003 0.000 0.216 219 A C 2.608 180.271 177.584 0.133 0.000 1.181 219 A CA 2.391 54.347 52.037 -0.135 0.000 0.620 219 A CB -1.059 17.706 19.000 -0.391 0.000 0.819 219 A HN 0.473 nan 8.150 nan 0.000 0.442 220 R N -0.766 119.779 120.500 0.076 0.000 2.073 220 R HA -0.117 4.225 4.340 0.003 0.000 0.234 220 R C 2.296 178.681 176.300 0.143 0.000 1.134 220 R CA 2.515 58.688 56.100 0.121 0.000 0.952 220 R CB -2.251 28.079 30.300 0.050 0.000 0.850 220 R HN 0.568 nan 8.270 nan 0.000 0.433 221 T N 1.418 116.023 114.554 0.085 0.000 2.720 221 T HA -0.077 4.275 4.350 0.003 0.000 0.268 221 T C 2.123 176.861 174.700 0.062 0.000 1.037 221 T CA 1.460 63.594 62.100 0.056 0.000 1.144 221 T CB -0.286 68.598 68.868 0.025 0.000 0.864 221 T HN 0.328 nan 8.240 nan 0.000 0.444 222 L N -0.597 120.694 121.223 0.113 0.000 2.046 222 L HA -0.083 4.259 4.340 0.003 0.000 0.208 222 L C 2.389 179.327 176.870 0.114 0.000 1.077 222 L CA 1.437 56.334 54.840 0.095 0.000 0.747 222 L CB -0.462 41.729 42.059 0.220 0.000 0.896 222 L HN 0.261 nan 8.230 nan 0.000 0.432 223 Y N 0.434 120.842 120.300 0.181 0.000 2.352 223 Y HA -0.226 4.325 4.550 0.002 0.000 0.292 223 Y C 2.461 178.359 175.900 -0.003 0.000 1.136 223 Y CA 1.121 59.260 58.100 0.064 0.000 1.227 223 Y CB 0.023 38.582 38.460 0.166 0.000 0.991 223 Y HN 0.144 nan 8.280 nan 0.000 0.545 224 Q N 0.505 120.313 119.800 0.014 0.000 2.500 224 Q HA -0.073 4.269 4.340 0.003 0.000 0.213 224 Q C 0.299 176.215 176.000 -0.140 0.000 0.974 224 Q CA 0.551 56.317 55.803 -0.062 0.000 0.918 224 Q CB -0.350 28.396 28.738 0.014 0.000 0.980 224 Q HN 0.392 nan 8.270 nan 0.000 0.505 225 Q N -0.168 119.529 119.800 -0.172 0.000 2.364 225 Q HA -0.015 4.327 4.340 0.003 0.000 0.267 225 Q C 0.920 176.794 176.000 -0.210 0.000 0.999 225 Q CA 0.234 55.931 55.803 -0.178 0.000 0.886 225 Q CB 0.464 29.078 28.738 -0.207 0.000 1.243 225 Q HN 0.235 nan 8.270 nan 0.000 0.415 226 R N 2.039 122.453 120.500 -0.143 0.000 2.117 226 R HA -0.160 4.182 4.340 0.003 0.000 0.243 226 R C 0.037 176.267 176.300 -0.116 0.000 1.143 226 R CA 1.726 57.756 56.100 -0.117 0.000 0.968 226 R CB 0.365 30.623 30.300 -0.070 0.000 0.863 226 R HN 0.578 nan 8.270 nan 0.000 0.444 227 D N -0.003 120.336 120.400 -0.101 0.000 2.462 227 D HA 0.100 4.742 4.640 0.003 0.000 0.221 227 D C -0.865 175.458 176.300 0.039 0.000 1.173 227 D CA 0.016 54.010 54.000 -0.011 0.000 0.831 227 D CB 1.096 41.936 40.800 0.067 0.000 1.001 227 D HN -0.019 nan 8.370 nan 0.000 0.499 228 V N 1.445 121.256 119.914 -0.173 0.000 2.370 228 V HA 0.185 4.307 4.120 0.003 0.000 0.279 228 V C 0.526 176.480 176.094 -0.233 0.000 1.029 228 V CA -0.354 61.817 62.300 -0.215 0.000 0.870 228 V CB 1.402 32.983 31.823 -0.405 0.000 0.984 228 V HN 0.035 nan 8.190 nan 0.000 0.451 229 N N 3.374 122.068 118.700 -0.011 0.000 2.235 229 N HA 0.530 5.272 4.740 0.003 0.000 0.231 229 N C 0.415 176.046 175.510 0.200 0.000 1.177 229 N CA 0.341 53.449 53.050 0.096 0.000 0.874 229 N CB 1.187 39.744 38.487 0.117 0.000 1.097 229 N HN 0.909 nan 8.380 nan 0.000 0.518 230 G N 0.161 108.955 108.800 -0.009 0.000 2.302 230 G HA2 0.137 4.099 3.960 0.003 0.000 0.264 230 G HA3 0.137 4.099 3.960 0.003 0.000 0.264 230 G C -1.988 172.540 174.900 -0.619 0.000 1.335 230 G CA -0.983 43.979 45.100 -0.231 0.000 0.982 230 G HN 0.026 nan 8.290 nan 0.000 0.473 231 F N -0.909 119.183 119.950 0.237 0.000 2.619 231 F HA 0.734 5.263 4.527 0.004 0.000 0.308 231 F C -0.475 175.438 175.800 0.188 0.000 1.097 231 F CA -0.771 57.370 58.000 0.235 0.000 0.953 231 F CB 2.285 41.419 39.000 0.223 0.000 1.287 231 F HN 0.482 nan 8.300 nan 0.000 0.446 232 L N 2.711 124.136 121.223 0.336 0.000 2.316 232 L HA 0.909 5.250 4.340 0.003 0.000 0.280 232 L C -0.657 176.322 176.870 0.181 0.000 1.006 232 L CA -0.255 54.712 54.840 0.212 0.000 0.836 232 L CB 0.472 42.624 42.059 0.155 0.000 1.221 232 L HN 0.741 nan 8.230 nan 0.000 0.418 233 A N 3.144 126.055 122.820 0.152 0.000 2.486 233 A HA 0.909 5.231 4.320 0.003 0.000 0.289 233 A C 0.159 177.740 177.584 -0.005 0.000 1.176 233 A CA -0.229 51.871 52.037 0.105 0.000 0.757 233 A CB 0.620 19.735 19.000 0.191 0.000 1.337 233 A HN 0.809 nan 8.150 nan 0.000 0.423 239 K N 2.357 122.859 120.400 0.170 0.000 2.522 239 K HA 0.742 5.064 4.320 0.003 0.000 0.275 239 K C -2.768 173.991 176.600 0.265 0.000 1.006 239 K CA -1.614 54.764 56.287 0.151 0.000 0.890 239 K CB 1.485 34.033 32.500 0.080 0.000 1.475 239 K HN -0.067 nan 8.250 nan 0.000 0.441 240 P HA -0.160 nan 4.420 nan 0.000 0.218 240 P C 0.955 178.389 177.300 0.223 0.000 1.149 240 P CA 1.242 64.453 63.100 0.185 0.000 0.817 240 P CB 0.179 31.925 31.700 0.078 0.000 0.785 241 E N -1.159 119.143 120.200 0.170 0.000 2.401 241 E HA -0.194 4.158 4.350 0.003 0.000 0.199 241 E C 1.537 178.235 176.600 0.163 0.000 1.023 241 E CA 0.416 56.892 56.400 0.125 0.000 0.859 241 E CB -0.969 28.777 29.700 0.077 0.000 0.780 241 E HN 0.094 nan 8.360 nan 0.000 0.523 242 F N -0.131 119.880 119.950 0.102 0.000 2.250 242 F HA -0.168 4.361 4.527 0.003 0.000 0.301 242 F C 1.652 177.452 175.800 0.001 0.000 1.077 242 F CA 0.959 58.981 58.000 0.038 0.000 1.348 242 F CB -0.164 38.865 39.000 0.049 0.000 1.040 242 F HN -0.040 nan 8.300 nan 0.000 0.509 243 V N 0.192 120.135 119.914 0.048 0.000 2.407 243 V HA -0.289 3.833 4.120 0.003 0.000 0.248 243 V C 2.108 178.125 176.094 -0.128 0.000 1.055 243 V CA 2.231 64.502 62.300 -0.048 0.000 1.049 243 V CB -0.608 31.280 31.823 0.110 0.000 0.662 243 V HN 0.296 nan 8.190 nan 0.000 0.455 244 D N -0.209 120.141 120.400 -0.083 0.000 2.183 244 D HA -0.058 4.584 4.640 0.003 0.000 0.203 244 D C 2.122 178.319 176.300 -0.172 0.000 0.969 244 D CA 1.115 55.058 54.000 -0.096 0.000 0.842 244 D CB 0.083 40.849 40.800 -0.056 0.000 0.957 244 D HN 0.401 nan 8.370 nan 0.000 0.484 245 I N 1.175 121.598 120.570 -0.245 0.000 2.179 245 I HA -0.251 3.921 4.170 0.003 0.000 0.242 245 I C 2.472 178.395 176.117 -0.323 0.000 1.088 245 I CA 0.815 61.913 61.300 -0.337 0.000 1.357 245 I CB -0.167 37.659 38.000 -0.290 0.000 1.051 245 I HN -0.071 nan 8.210 nan 0.000 0.409 246 I N 0.629 120.896 120.570 -0.505 0.000 2.194 246 I HA -0.359 3.813 4.170 0.003 0.000 0.246 246 I C 2.568 178.604 176.117 -0.135 0.000 1.093 246 I CA 1.564 62.627 61.300 -0.394 0.000 1.355 246 I CB -0.445 37.256 38.000 -0.497 0.000 1.046 246 I HN 0.199 nan 8.210 nan 0.000 0.413 247 K N 1.056 121.385 120.400 -0.119 0.000 2.147 247 K HA -0.113 4.209 4.320 0.003 0.000 0.205 247 K C 2.005 178.543 176.600 -0.103 0.000 1.049 247 K CA 1.204 57.457 56.287 -0.057 0.000 0.936 247 K CB -0.056 32.408 32.500 -0.059 0.000 0.722 247 K HN 0.331 nan 8.250 nan 0.000 0.446 248 A N 0.673 123.432 122.820 -0.102 0.000 2.209 248 A HA -0.042 4.280 4.320 0.003 0.000 0.212 248 A C 1.139 178.622 177.584 -0.169 0.000 1.158 248 A CA 1.163 53.161 52.037 -0.065 0.000 0.742 248 A CB -0.470 18.521 19.000 -0.015 0.000 0.790 248 A HN 0.414 nan 8.150 nan 0.000 0.472 249 T N -0.368 113.998 114.554 -0.313 0.000 3.591 249 T HA 0.455 4.807 4.350 0.003 0.000 0.232 249 T C -0.070 174.193 174.700 -0.729 0.000 1.116 249 T CA -0.345 61.261 62.100 -0.823 0.000 1.063 249 T CB -0.917 67.715 68.868 -0.395 0.000 1.227 249 T HN 0.700 nan 8.240 nan 0.000 0.685 250 Q N 0.000 119.472 119.800 -0.547 0.000 2.315 250 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 250 Q CA 0.000 55.666 55.803 -0.228 0.000 1.022 250 Q CB 0.000 28.474 28.738 -0.440 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481