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 1xvi_1_A DATA FIRST_RESID 4 DATA SEQUENCE IQQPLLVFSD LDGTLLDSHS YDWQPAAPWL TRLREANVPV ILCSSKTSAE DATA SEQUENCE MLYLQKTLGL QGLPLIAENG AVIQLAEQWQ EIDGFPRIIS GISHGEISLV DATA SEQUENCE LNTLREKEHF KFTTFDDVDD ATIAEWTGLS RSQAALTQLH EASVTLIWRD DATA SEQUENCE SDERMAQFTA RLNELGLQFM QGARFWHVLD ASAGKDQAAN WIIATYQQLS DATA SEQUENCE GKRPTTLGLG DGPNDAPLLE VMDYAVIVKG LN 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.143 176.117 0.043 0.000 1.063 4 I CA 0.000 61.326 61.300 0.043 0.000 1.566 4 I CB 0.000 38.037 38.000 0.061 0.000 1.214 5 Q N 5.307 125.133 119.800 0.043 0.000 2.443 5 Q HA 0.273 4.546 4.340 -0.112 0.000 0.232 5 Q C -0.094 175.929 176.000 0.038 0.000 1.026 5 Q CA -0.609 55.214 55.803 0.033 0.000 0.924 5 Q CB 0.674 29.427 28.738 0.025 0.000 1.256 5 Q HN 0.616 nan 8.270 nan 0.000 0.519 6 Q N 1.322 121.138 119.800 0.026 0.000 2.263 6 Q HA 0.074 4.347 4.340 -0.112 0.000 0.289 6 Q C -2.076 173.933 176.000 0.015 0.000 1.061 6 Q CA -1.371 54.447 55.803 0.025 0.000 0.927 6 Q CB 0.315 29.065 28.738 0.020 0.000 1.154 6 Q HN 0.389 nan 8.270 nan 0.000 0.378 7 P HA 0.116 nan 4.420 nan 0.000 0.276 7 P C -1.123 176.137 177.300 -0.068 0.000 1.235 7 P CA 0.253 63.320 63.100 -0.056 0.000 0.772 7 P CB 0.436 32.086 31.700 -0.084 0.000 0.871 8 L N 4.660 125.828 121.223 -0.092 0.000 2.324 8 L HA 0.436 4.710 4.340 -0.112 0.000 0.274 8 L C -0.374 176.429 176.870 -0.112 0.000 1.012 8 L CA -0.402 54.402 54.840 -0.059 0.000 0.859 8 L CB 0.570 42.611 42.059 -0.031 0.000 1.224 8 L HN 0.182 nan 8.230 nan 0.000 0.429 9 L N 4.073 125.238 121.223 -0.096 0.000 2.341 9 L HA 0.628 4.901 4.340 -0.112 0.000 0.278 9 L C -0.442 176.382 176.870 -0.076 0.000 1.005 9 L CA -0.955 53.775 54.840 -0.183 0.000 0.818 9 L CB 2.399 44.321 42.059 -0.229 0.000 1.259 9 L HN 0.178 nan 8.230 nan 0.000 0.418 10 V N 2.851 122.661 119.914 -0.173 0.000 2.370 10 V HA 0.380 4.433 4.120 -0.112 0.000 0.283 10 V C -0.541 175.434 176.094 -0.199 0.000 1.023 10 V CA -0.330 61.928 62.300 -0.070 0.000 0.857 10 V CB 1.298 33.093 31.823 -0.048 0.000 0.985 10 V HN 0.374 nan 8.190 nan 0.000 0.443 11 F N 2.874 122.836 119.950 0.021 0.000 2.361 11 F HA 0.475 4.934 4.527 -0.113 0.000 0.364 11 F C 0.710 176.520 175.800 0.017 0.000 1.120 11 F CA -0.092 57.925 58.000 0.028 0.000 1.102 11 F CB 1.761 40.785 39.000 0.039 0.000 1.183 11 F HN 0.431 nan 8.300 nan 0.000 0.476 12 S N 2.707 118.483 115.700 0.127 0.000 2.498 12 S HA 0.218 4.621 4.470 -0.112 0.000 0.324 12 S C -0.717 173.923 174.600 0.066 0.000 1.071 12 S CA -0.639 57.604 58.200 0.071 0.000 1.113 12 S CB 0.270 63.481 63.200 0.020 0.000 0.976 12 S HN 0.559 nan 8.310 nan 0.000 0.462 13 D N 5.235 125.669 120.400 0.058 0.000 2.736 13 D HA 0.287 4.860 4.640 -0.112 0.000 0.293 13 D C -0.204 176.104 176.300 0.014 0.000 1.241 13 D CA -0.130 53.892 54.000 0.035 0.000 0.965 13 D CB -0.010 40.810 40.800 0.032 0.000 0.992 13 D HN 0.602 nan 8.370 nan 0.000 0.510 14 L N 1.511 122.740 121.223 0.009 0.000 3.291 14 L HA 0.233 4.506 4.340 -0.112 0.000 0.307 14 L C -0.257 176.612 176.870 -0.002 0.000 1.303 14 L CA -0.551 54.288 54.840 -0.001 0.000 0.949 14 L CB 0.739 42.794 42.059 -0.008 0.000 1.375 14 L HN -0.102 nan 8.230 nan 0.000 0.596 15 D N 1.641 122.042 120.400 0.002 0.000 2.401 15 D HA 0.287 4.860 4.640 -0.112 0.000 0.254 15 D C 1.289 177.592 176.300 0.006 0.000 1.192 15 D CA 1.212 55.216 54.000 0.007 0.000 0.885 15 D CB 1.610 42.419 40.800 0.015 0.000 1.147 15 D HN 0.459 nan 8.370 nan 0.000 0.478 16 G N 1.969 110.773 108.800 0.007 0.000 2.195 16 G HA2 -0.276 3.617 3.960 -0.112 0.000 0.224 16 G HA3 -0.276 3.617 3.960 -0.112 0.000 0.224 16 G C 0.998 175.897 174.900 -0.002 0.000 0.990 16 G CA 0.457 45.560 45.100 0.006 0.000 0.639 16 G HN 0.528 nan 8.290 nan 0.000 0.514 17 T N -0.149 114.400 114.554 -0.009 0.000 3.098 17 T HA 0.332 4.615 4.350 -0.112 0.000 0.246 17 T C 2.263 176.947 174.700 -0.028 0.000 0.983 17 T CA 0.724 62.812 62.100 -0.019 0.000 1.094 17 T CB 0.067 68.920 68.868 -0.025 0.000 1.035 17 T HN 0.125 nan 8.240 nan 0.000 0.456 18 L N 0.744 121.951 121.223 -0.027 0.000 2.109 18 L HA 0.222 4.495 4.340 -0.112 0.000 0.207 18 L C 0.255 177.114 176.870 -0.018 0.000 1.086 18 L CA 0.861 55.681 54.840 -0.033 0.000 0.760 18 L CB -0.129 41.913 42.059 -0.027 0.000 0.910 18 L HN 0.187 nan 8.230 nan 0.000 0.437 19 L N 0.166 121.385 121.223 -0.006 0.000 2.326 19 L HA 0.123 4.396 4.340 -0.112 0.000 0.278 19 L C 0.041 176.907 176.870 -0.006 0.000 1.092 19 L CA -0.575 54.266 54.840 0.001 0.000 0.810 19 L CB 0.451 42.516 42.059 0.010 0.000 1.153 19 L HN -0.054 nan 8.230 nan 0.000 0.439 20 D N 1.418 121.807 120.400 -0.019 0.000 2.382 20 D HA -0.033 4.540 4.640 -0.112 0.000 0.259 20 D C 1.292 177.543 176.300 -0.082 0.000 1.224 20 D CA 0.182 54.139 54.000 -0.071 0.000 0.894 20 D CB 1.249 41.969 40.800 -0.133 0.000 1.127 20 D HN 0.662 nan 8.370 nan 0.000 0.487 21 S N 3.771 119.454 115.700 -0.027 0.000 2.380 21 S HA -0.330 4.073 4.470 -0.112 0.000 0.229 21 S C 1.646 176.293 174.600 0.079 0.000 1.043 21 S CA 2.048 60.275 58.200 0.045 0.000 1.038 21 S CB -0.549 62.712 63.200 0.102 0.000 0.872 21 S HN 0.820 nan 8.310 nan 0.000 0.456 22 H N -0.246 118.873 119.070 0.081 0.000 2.506 22 H HA 0.521 5.014 4.556 -0.105 0.000 0.289 22 H C 1.379 176.786 175.328 0.131 0.000 1.009 22 H CA 0.346 56.451 56.048 0.095 0.000 1.303 22 H CB -0.691 29.126 29.762 0.091 0.000 1.453 22 H HN 0.365 nan 8.280 nan 0.000 0.526 23 S N -1.238 114.201 115.700 -0.435 0.000 2.617 23 S HA 0.130 4.533 4.470 -0.112 0.000 0.255 23 S C 0.183 174.867 174.600 0.141 0.000 1.318 23 S CA -0.517 57.631 58.200 -0.086 0.000 0.978 23 S CB 0.382 63.471 63.200 -0.185 0.000 0.961 23 S HN 0.398 nan 8.310 nan 0.000 0.582 24 Y N -0.317 120.037 120.300 0.091 0.000 3.214 24 Y HA 0.301 4.815 4.550 -0.059 0.000 0.404 24 Y C 1.619 177.546 175.900 0.045 0.000 1.177 24 Y CA 0.298 58.463 58.100 0.108 0.000 1.288 24 Y CB 0.197 38.779 38.460 0.203 0.000 1.262 24 Y HN 0.602 nan 8.280 nan 0.000 0.883 25 D N -0.409 120.114 120.400 0.205 0.000 2.363 25 D HA -0.046 4.527 4.640 -0.112 0.000 0.226 25 D C -1.075 174.912 176.300 -0.521 0.000 1.020 25 D CA 0.675 54.541 54.000 -0.224 0.000 0.892 25 D CB -0.262 40.309 40.800 -0.381 0.000 0.900 25 D HN 0.247 nan 8.370 nan 0.000 0.531 26 W N 2.135 123.537 121.300 0.170 0.000 2.394 26 W HA 0.273 4.876 4.660 -0.094 0.000 0.312 26 W C 0.123 176.683 176.519 0.069 0.000 0.981 26 W CA -0.863 56.541 57.345 0.098 0.000 1.519 26 W CB 0.855 30.366 29.460 0.085 0.000 1.304 26 W HN -0.389 nan 8.180 nan 0.000 0.412 27 Q N 2.841 122.767 119.800 0.210 0.000 2.278 27 Q HA 0.178 4.451 4.340 -0.112 0.000 0.257 27 Q C -1.516 174.591 176.000 0.177 0.000 0.928 27 Q CA -1.785 54.102 55.803 0.140 0.000 0.932 27 Q CB 1.685 30.465 28.738 0.071 0.000 1.221 27 Q HN 0.178 nan 8.270 nan 0.000 0.434 28 P HA -0.179 nan 4.420 nan 0.000 0.217 28 P C 0.784 178.241 177.300 0.261 0.000 1.148 28 P CA 1.532 64.747 63.100 0.191 0.000 0.828 28 P CB 0.317 32.096 31.700 0.132 0.000 0.783 29 A N -0.535 122.388 122.820 0.171 0.000 2.119 29 A HA 0.102 4.355 4.320 -0.112 0.000 0.217 29 A C 2.230 179.976 177.584 0.270 0.000 1.153 29 A CA 1.303 53.449 52.037 0.182 0.000 0.692 29 A CB -1.245 17.775 19.000 0.035 0.000 0.799 29 A HN 0.182 nan 8.150 nan 0.000 0.458 30 A N 1.239 124.180 122.820 0.201 0.000 1.873 30 A HA -0.113 4.140 4.320 -0.112 0.000 0.218 30 A C 0.344 178.016 177.584 0.146 0.000 1.193 30 A CA 1.950 54.073 52.037 0.143 0.000 0.629 30 A CB -1.670 17.394 19.000 0.107 0.000 0.826 30 A HN 0.478 nan 8.150 nan 0.000 0.447 31 P HA -0.175 nan 4.420 nan 0.000 0.216 31 P C 0.990 178.289 177.300 -0.003 0.000 1.150 31 P CA 1.427 64.537 63.100 0.016 0.000 0.837 31 P CB -0.355 31.291 31.700 -0.089 0.000 0.786 32 W N 0.152 121.460 121.300 0.014 0.000 2.353 32 W HA -0.059 4.532 4.660 -0.115 0.000 0.319 32 W C 2.588 179.105 176.519 -0.003 0.000 1.207 32 W CA 0.647 57.995 57.345 0.005 0.000 1.291 32 W CB -1.655 27.807 29.460 0.005 0.000 1.159 32 W HN -0.185 nan 8.180 nan 0.000 0.478 33 L N -0.386 120.991 121.223 0.258 0.000 2.141 33 L HA -0.179 4.094 4.340 -0.112 0.000 0.209 33 L C 2.307 179.219 176.870 0.071 0.000 1.094 33 L CA 1.400 56.316 54.840 0.126 0.000 0.763 33 L CB -1.306 40.802 42.059 0.082 0.000 0.908 33 L HN 0.031 nan 8.230 nan 0.000 0.437 34 T N -0.579 114.014 114.554 0.064 0.000 2.684 34 T HA -0.195 4.088 4.350 -0.112 0.000 0.267 34 T C 2.060 176.772 174.700 0.020 0.000 1.036 34 T CA 1.265 63.382 62.100 0.028 0.000 1.148 34 T CB -0.166 68.714 68.868 0.020 0.000 0.863 34 T HN 0.283 nan 8.240 nan 0.000 0.436 35 R N 0.156 120.670 120.500 0.023 0.000 2.105 35 R HA -0.031 4.242 4.340 -0.112 0.000 0.239 35 R C 2.328 178.643 176.300 0.025 0.000 1.135 35 R CA 1.006 57.113 56.100 0.012 0.000 0.967 35 R CB -0.530 29.766 30.300 -0.007 0.000 0.861 35 R HN 0.251 nan 8.270 nan 0.000 0.442 36 L N 0.542 121.793 121.223 0.047 0.000 2.046 36 L HA -0.159 4.114 4.340 -0.112 0.000 0.208 36 L C 2.509 179.385 176.870 0.010 0.000 1.077 36 L CA 1.630 56.490 54.840 0.033 0.000 0.747 36 L CB -0.556 41.529 42.059 0.042 0.000 0.896 36 L HN 0.094 nan 8.230 nan 0.000 0.432 37 R N -0.175 120.330 120.500 0.007 0.000 2.096 37 R HA -0.179 4.094 4.340 -0.112 0.000 0.235 37 R C 2.074 178.373 176.300 -0.001 0.000 1.127 37 R CA 1.597 57.695 56.100 -0.004 0.000 0.968 37 R CB -0.059 30.237 30.300 -0.007 0.000 0.861 37 R HN 0.470 nan 8.270 nan 0.000 0.440 38 E N -0.450 119.751 120.200 0.002 0.000 2.204 38 E HA -0.113 4.170 4.350 -0.112 0.000 0.194 38 E C 1.498 178.100 176.600 0.002 0.000 0.989 38 E CA 0.935 57.336 56.400 0.001 0.000 0.824 38 E CB 0.046 29.745 29.700 -0.002 0.000 0.756 38 E HN 0.389 nan 8.360 nan 0.000 0.477 39 A N 1.381 124.203 122.820 0.003 0.000 2.238 39 A HA -0.031 4.222 4.320 -0.112 0.000 0.208 39 A C 0.680 178.265 177.584 0.001 0.000 1.177 39 A CA 0.182 52.221 52.037 0.003 0.000 0.804 39 A CB -0.235 18.768 19.000 0.006 0.000 0.823 39 A HN 0.271 nan 8.150 nan 0.000 0.482 40 N N -1.305 117.396 118.700 0.000 0.000 2.738 40 N HA -0.141 4.532 4.740 -0.112 0.000 0.249 40 N C -0.806 174.691 175.510 -0.022 0.000 1.047 40 N CA 0.965 54.014 53.050 -0.003 0.000 0.707 40 N CB -1.574 36.918 38.487 0.010 0.000 0.937 40 N HN 0.195 nan 8.380 nan 0.000 0.545 41 V N 1.802 121.699 119.914 -0.028 0.000 2.225 41 V HA 0.353 4.406 4.120 -0.112 0.000 0.264 41 V C -1.937 174.117 176.094 -0.067 0.000 1.067 41 V CA -1.217 61.054 62.300 -0.048 0.000 0.903 41 V CB 1.120 32.927 31.823 -0.027 0.000 1.136 41 V HN 0.154 nan 8.190 nan 0.000 0.456 42 P HA 0.107 nan 4.420 nan 0.000 0.267 42 P C -0.311 176.898 177.300 -0.152 0.000 1.205 42 P CA 0.267 63.299 63.100 -0.114 0.000 0.765 42 P CB 1.221 32.844 31.700 -0.129 0.000 0.828 43 V N 5.990 125.834 119.914 -0.116 0.000 2.348 43 V HA 0.191 4.244 4.120 -0.112 0.000 0.270 43 V C 0.652 176.654 176.094 -0.153 0.000 1.037 43 V CA -0.386 61.838 62.300 -0.126 0.000 0.872 43 V CB 0.502 32.287 31.823 -0.064 0.000 1.002 43 V HN 0.354 nan 8.190 nan 0.000 0.464 44 I N 6.528 126.941 120.570 -0.262 0.000 2.291 44 I HA 0.264 4.367 4.170 -0.112 0.000 0.292 44 I C 0.169 176.230 176.117 -0.093 0.000 1.064 44 I CA 0.165 61.320 61.300 -0.241 0.000 1.269 44 I CB 0.672 38.364 38.000 -0.514 0.000 1.418 44 I HN 0.388 nan 8.210 nan 0.000 0.485 45 L N 5.817 127.020 121.223 -0.033 0.000 2.416 45 L HA 0.262 4.535 4.340 -0.112 0.000 0.272 45 L C -0.523 176.380 176.870 0.055 0.000 1.161 45 L CA -0.077 54.769 54.840 0.010 0.000 0.845 45 L CB 0.360 42.418 42.059 -0.002 0.000 1.119 45 L HN 0.616 nan 8.230 nan 0.000 0.464 46 C N 2.358 121.701 119.300 0.072 0.000 2.396 46 C HA 0.731 5.124 4.460 -0.112 0.000 0.321 46 C C 0.178 175.189 174.990 0.035 0.000 1.233 46 C CA -0.550 58.518 59.018 0.084 0.000 1.440 46 C CB 1.230 29.051 27.740 0.136 0.000 2.110 46 C HN 0.850 nan 8.230 nan 0.000 0.473 47 S N 0.462 116.167 115.700 0.009 0.000 2.588 47 S HA 0.501 4.904 4.470 -0.112 0.000 0.269 47 S C 0.737 175.296 174.600 -0.067 0.000 1.157 47 S CA 0.097 58.282 58.200 -0.024 0.000 0.824 47 S CB 1.467 64.656 63.200 -0.019 0.000 1.126 47 S HN 0.935 nan 8.310 nan 0.000 0.464 48 S N 1.528 117.158 115.700 -0.116 0.000 2.489 48 S HA 0.188 4.591 4.470 -0.112 0.000 0.228 48 S C 0.584 175.054 174.600 -0.218 0.000 0.995 48 S CA 0.208 58.260 58.200 -0.247 0.000 0.934 48 S CB -0.393 62.566 63.200 -0.400 0.000 0.771 48 S HN 0.607 nan 8.310 nan 0.000 0.522 49 K N 2.502 122.839 120.400 -0.106 0.000 2.286 49 K HA 0.176 4.429 4.320 -0.112 0.000 0.256 49 K C 0.748 177.279 176.600 -0.114 0.000 0.999 49 K CA 0.343 56.586 56.287 -0.074 0.000 0.908 49 K CB 0.202 32.686 32.500 -0.027 0.000 0.981 49 K HN 0.443 nan 8.250 nan 0.000 0.500 50 T N -2.052 112.400 114.554 -0.170 0.000 2.813 50 T HA -0.023 4.260 4.350 -0.112 0.000 0.297 50 T C 1.366 175.989 174.700 -0.129 0.000 1.036 50 T CA -0.258 61.701 62.100 -0.235 0.000 1.044 50 T CB 1.481 70.094 68.868 -0.426 0.000 0.993 50 T HN 0.518 nan 8.240 nan 0.000 0.535 51 S N 1.004 116.637 115.700 -0.111 0.000 2.368 51 S HA -0.101 4.302 4.470 -0.112 0.000 0.225 51 S C 2.359 176.926 174.600 -0.054 0.000 1.030 51 S CA 1.322 59.480 58.200 -0.069 0.000 0.999 51 S CB -1.213 61.951 63.200 -0.061 0.000 0.844 51 S HN 0.948 nan 8.310 nan 0.000 0.459 52 A N 0.929 123.709 122.820 -0.066 0.000 1.877 52 A HA -0.107 4.146 4.320 -0.112 0.000 0.216 52 A C 2.087 179.665 177.584 -0.010 0.000 1.186 52 A CA 1.821 53.834 52.037 -0.039 0.000 0.620 52 A CB -1.005 17.962 19.000 -0.055 0.000 0.822 52 A HN 0.734 nan 8.150 nan 0.000 0.443 53 E N -1.020 119.156 120.200 -0.040 0.000 2.023 53 E HA -0.209 4.074 4.350 -0.112 0.000 0.196 53 E C 2.098 178.721 176.600 0.037 0.000 1.003 53 E CA 1.624 58.013 56.400 -0.018 0.000 0.809 53 E CB -0.175 29.499 29.700 -0.043 0.000 0.755 53 E HN 0.447 nan 8.360 nan 0.000 0.449 54 M N 0.202 119.805 119.600 0.005 0.000 2.159 54 M HA -0.151 4.262 4.480 -0.112 0.000 0.263 54 M C 2.350 178.657 176.300 0.012 0.000 1.063 54 M CA 1.235 56.539 55.300 0.007 0.000 1.110 54 M CB -0.765 31.827 32.600 -0.014 0.000 1.374 54 M HN 0.236 nan 8.290 nan 0.000 0.411 55 L N -1.945 119.285 121.223 0.011 0.000 2.093 55 L HA -0.229 4.044 4.340 -0.112 0.000 0.208 55 L C 2.518 179.392 176.870 0.006 0.000 1.085 55 L CA 1.063 55.900 54.840 -0.005 0.000 0.755 55 L CB -0.747 41.303 42.059 -0.014 0.000 0.904 55 L HN 0.164 nan 8.230 nan 0.000 0.435 56 Y N 0.680 120.940 120.300 -0.067 0.000 2.114 56 Y HA -0.276 4.247 4.550 -0.044 0.000 0.284 56 Y C 2.376 178.231 175.900 -0.076 0.000 1.143 56 Y CA 1.698 59.753 58.100 -0.074 0.000 1.135 56 Y CB -0.104 38.309 38.460 -0.078 0.000 0.980 56 Y HN -0.012 nan 8.280 nan 0.000 0.499 57 L N -0.106 121.198 121.223 0.135 0.000 2.017 57 L HA -0.283 3.990 4.340 -0.112 0.000 0.208 57 L C 2.650 179.496 176.870 -0.040 0.000 1.073 57 L CA 1.818 56.690 54.840 0.054 0.000 0.745 57 L CB -0.827 41.271 42.059 0.065 0.000 0.894 57 L HN 0.302 nan 8.230 nan 0.000 0.432 58 Q N 0.605 120.380 119.800 -0.042 0.000 2.133 58 Q HA -0.316 3.957 4.340 -0.112 0.000 0.208 58 Q C 2.287 178.227 176.000 -0.100 0.000 0.991 58 Q CA 2.190 57.957 55.803 -0.061 0.000 0.867 58 Q CB -0.022 28.683 28.738 -0.055 0.000 0.911 58 Q HN 0.366 nan 8.270 nan 0.000 0.417 59 K N -0.494 119.813 120.400 -0.155 0.000 2.057 59 K HA -0.127 4.126 4.320 -0.112 0.000 0.206 59 K C 2.056 178.518 176.600 -0.230 0.000 1.050 59 K CA 1.728 57.895 56.287 -0.201 0.000 0.935 59 K CB -0.163 32.178 32.500 -0.265 0.000 0.715 59 K HN 0.377 nan 8.250 nan 0.000 0.439 60 T N -0.906 113.479 114.554 -0.282 0.000 2.962 60 T HA -0.058 4.225 4.350 -0.112 0.000 0.270 60 T C 1.727 176.351 174.700 -0.128 0.000 1.088 60 T CA 0.783 62.729 62.100 -0.256 0.000 1.127 60 T CB -0.118 68.599 68.868 -0.252 0.000 0.883 60 T HN 0.190 nan 8.240 nan 0.000 0.493 61 L N 0.346 121.520 121.223 -0.083 0.000 2.558 61 L HA 0.377 4.650 4.340 -0.112 0.000 0.225 61 L C 2.025 178.886 176.870 -0.015 0.000 1.128 61 L CA 0.489 55.313 54.840 -0.025 0.000 0.868 61 L CB -0.237 41.812 42.059 -0.016 0.000 1.006 61 L HN 0.617 nan 8.230 nan 0.000 0.454 62 G N 0.045 108.818 108.800 -0.045 0.000 2.141 62 G HA2 -0.257 3.636 3.960 -0.112 0.000 0.231 62 G HA3 -0.257 3.636 3.960 -0.112 0.000 0.231 62 G C 0.506 175.385 174.900 -0.035 0.000 0.984 62 G CA 0.050 45.131 45.100 -0.031 0.000 0.660 62 G HN 0.289 nan 8.290 nan 0.000 0.525 63 L N 0.343 121.538 121.223 -0.048 0.000 2.728 63 L HA 0.323 4.596 4.340 -0.112 0.000 0.238 63 L C 1.342 178.176 176.870 -0.060 0.000 1.143 63 L CA -0.182 54.629 54.840 -0.048 0.000 0.937 63 L CB 0.448 42.480 42.059 -0.045 0.000 1.225 63 L HN 0.411 nan 8.230 nan 0.000 0.507 64 Q N 0.998 120.758 119.800 -0.067 0.000 2.315 64 Q HA 0.164 4.437 4.340 -0.112 0.000 0.289 64 Q C 1.193 177.155 176.000 -0.063 0.000 1.044 64 Q CA 1.278 57.038 55.803 -0.070 0.000 0.920 64 Q CB 0.529 29.221 28.738 -0.077 0.000 1.214 64 Q HN 0.394 nan 8.270 nan 0.000 0.392 65 G N 2.954 111.714 108.800 -0.067 0.000 2.194 65 G HA2 -0.230 3.663 3.960 -0.112 0.000 0.236 65 G HA3 -0.230 3.663 3.960 -0.112 0.000 0.236 65 G C -0.113 174.717 174.900 -0.116 0.000 0.987 65 G CA 0.056 45.114 45.100 -0.070 0.000 0.635 65 G HN 0.524 nan 8.290 nan 0.000 0.520 66 L N 1.301 122.454 121.223 -0.115 0.000 2.375 66 L HA 0.502 4.775 4.340 -0.112 0.000 0.268 66 L C -1.798 174.971 176.870 -0.168 0.000 1.058 66 L CA -2.352 52.401 54.840 -0.146 0.000 0.803 66 L CB 1.246 43.248 42.059 -0.095 0.000 1.212 66 L HN -0.122 nan 8.230 nan 0.000 0.451 67 P HA 0.191 nan 4.420 nan 0.000 0.270 67 P C -1.318 175.958 177.300 -0.040 0.000 1.223 67 P CA -0.119 62.899 63.100 -0.135 0.000 0.785 67 P CB 0.608 32.245 31.700 -0.106 0.000 0.923 68 L N -1.072 120.158 121.223 0.011 0.000 2.540 68 L HA 0.649 4.922 4.340 -0.112 0.000 0.256 68 L C -1.263 175.650 176.870 0.071 0.000 1.001 68 L CA -0.679 54.180 54.840 0.032 0.000 0.843 68 L CB 1.115 43.172 42.059 -0.004 0.000 1.436 68 L HN 0.136 nan 8.230 nan 0.000 0.410 69 I N 1.702 122.323 120.570 0.085 0.000 2.355 69 I HA 0.817 4.920 4.170 -0.112 0.000 0.288 69 I C 0.043 176.179 176.117 0.031 0.000 0.999 69 I CA -0.558 60.792 61.300 0.082 0.000 1.163 69 I CB 1.577 39.657 38.000 0.133 0.000 1.316 69 I HN 0.947 nan 8.210 nan 0.000 0.454 70 A N 4.195 127.017 122.820 0.004 0.000 2.350 70 A HA 0.630 4.883 4.320 -0.112 0.000 0.318 70 A C 0.195 177.758 177.584 -0.036 0.000 1.132 70 A CA -0.414 51.608 52.037 -0.026 0.000 0.811 70 A CB 0.730 19.707 19.000 -0.037 0.000 1.313 70 A HN 0.824 nan 8.150 nan 0.000 0.454 71 E N 1.146 121.309 120.200 -0.063 0.000 2.297 71 E HA -0.213 4.070 4.350 -0.112 0.000 0.228 71 E C -0.211 176.354 176.600 -0.058 0.000 1.213 71 E CA 0.574 56.938 56.400 -0.061 0.000 0.712 71 E CB -1.377 28.320 29.700 -0.005 0.000 1.202 71 E HN 0.701 nan 8.360 nan 0.000 0.376 72 N N -1.619 117.030 118.700 -0.086 0.000 2.714 72 N HA -0.279 4.394 4.740 -0.112 0.000 0.250 72 N C 0.784 176.279 175.510 -0.025 0.000 1.117 72 N CA 1.860 54.870 53.050 -0.066 0.000 0.719 72 N CB -1.217 37.221 38.487 -0.081 0.000 1.081 72 N HN 0.905 nan 8.380 nan 0.000 0.557 73 G N -1.874 106.918 108.800 -0.013 0.000 2.176 73 G HA2 -0.263 3.630 3.960 -0.112 0.000 0.232 73 G HA3 -0.263 3.630 3.960 -0.112 0.000 0.232 73 G C 0.911 175.803 174.900 -0.014 0.000 0.986 73 G CA 0.821 45.922 45.100 0.000 0.000 0.643 73 G HN 0.910 nan 8.290 nan 0.000 0.522 74 A N -0.742 122.071 122.820 -0.013 0.000 2.168 74 A HA 0.583 4.836 4.320 -0.112 0.000 0.215 74 A C 0.984 178.551 177.584 -0.027 0.000 1.152 74 A CA 1.690 53.719 52.037 -0.013 0.000 0.716 74 A CB 0.218 19.226 19.000 0.013 0.000 0.794 74 A HN 1.152 nan 8.150 nan 0.000 0.465 75 V N 0.261 120.157 119.914 -0.030 0.000 2.686 75 V HA 0.443 4.496 4.120 -0.112 0.000 0.306 75 V C -0.948 175.123 176.094 -0.039 0.000 1.065 75 V CA -0.401 61.873 62.300 -0.043 0.000 0.894 75 V CB 1.807 33.608 31.823 -0.035 0.000 1.004 75 V HN 0.278 nan 8.190 nan 0.000 0.424 76 I N 3.568 124.099 120.570 -0.065 0.000 2.411 76 I HA 0.402 4.505 4.170 -0.112 0.000 0.284 76 I C -0.377 175.724 176.117 -0.027 0.000 1.012 76 I CA -0.634 60.647 61.300 -0.031 0.000 1.119 76 I CB 1.916 39.863 38.000 -0.090 0.000 1.261 76 I HN 0.579 nan 8.210 nan 0.000 0.448 77 Q N 5.361 125.160 119.800 -0.003 0.000 2.286 77 Q HA 0.446 4.719 4.340 -0.112 0.000 0.257 77 Q C -1.169 174.843 176.000 0.020 0.000 0.941 77 Q CA -0.089 55.698 55.803 -0.026 0.000 0.912 77 Q CB 1.115 29.824 28.738 -0.049 0.000 1.192 77 Q HN 0.488 nan 8.270 nan 0.000 0.410 78 L N 2.514 123.757 121.223 0.035 0.000 2.421 78 L HA 0.598 4.871 4.340 -0.112 0.000 0.263 78 L C -0.045 176.733 176.870 -0.153 0.000 1.122 78 L CA -0.129 54.795 54.840 0.139 0.000 0.804 78 L CB 0.906 43.254 42.059 0.481 0.000 1.150 78 L HN 0.820 nan 8.230 nan 0.000 0.457 79 A N 1.091 123.476 122.820 -0.724 0.000 2.498 79 A HA 0.052 4.305 4.320 -0.112 0.000 0.239 79 A C 1.331 178.796 177.584 -0.198 0.000 1.068 79 A CA 0.042 51.610 52.037 -0.781 0.000 0.766 79 A CB -0.223 17.776 19.000 -1.669 0.000 1.003 79 A HN 0.929 nan 8.150 nan 0.000 0.497 80 E N 0.470 120.620 120.200 -0.084 0.000 2.172 80 E HA -0.274 4.009 4.350 -0.112 0.000 0.213 80 E C 1.308 177.946 176.600 0.063 0.000 1.051 80 E CA 2.228 58.671 56.400 0.072 0.000 0.860 80 E CB 0.023 29.718 29.700 -0.009 0.000 0.755 80 E HN 0.745 nan 8.360 nan 0.000 0.462 81 Q N -1.177 118.598 119.800 -0.042 0.000 2.365 81 Q HA -0.052 4.221 4.340 -0.112 0.000 0.203 81 Q C -0.192 175.906 176.000 0.163 0.000 0.929 81 Q CA 0.117 55.932 55.803 0.020 0.000 0.948 81 Q CB 0.376 29.144 28.738 0.050 0.000 1.043 81 Q HN 0.433 nan 8.270 nan 0.000 0.505 82 W N 0.969 122.193 121.300 -0.126 0.000 2.987 82 W HA 0.209 4.805 4.660 -0.107 0.000 0.441 82 W C 0.957 177.218 176.519 -0.431 0.000 0.853 82 W CA -0.735 56.526 57.345 -0.138 0.000 2.222 82 W CB -0.168 29.325 29.460 0.055 0.000 1.139 82 W HN 0.232 nan 8.180 nan 0.000 0.819 83 Q N 0.318 119.718 119.800 -0.666 0.000 2.291 83 Q HA -0.169 4.104 4.340 -0.112 0.000 0.206 83 Q C 1.592 177.387 176.000 -0.341 0.000 0.976 83 Q CA 1.364 56.542 55.803 -1.040 0.000 0.875 83 Q CB 0.004 28.291 28.738 -0.752 0.000 0.927 83 Q HN 0.141 nan 8.270 nan 0.000 0.450 84 E N -0.205 119.895 120.200 -0.167 0.000 2.489 84 E HA 0.031 4.314 4.350 -0.112 0.000 0.193 84 E C -0.030 176.557 176.600 -0.022 0.000 1.057 84 E CA 0.121 56.476 56.400 -0.074 0.000 0.866 84 E CB 0.424 30.080 29.700 -0.073 0.000 0.916 84 E HN 0.295 nan 8.360 nan 0.000 0.500 85 I N 2.762 123.349 120.570 0.028 0.000 2.352 85 I HA 0.072 4.175 4.170 -0.112 0.000 0.290 85 I C 0.197 176.431 176.117 0.195 0.000 1.036 85 I CA -0.776 60.578 61.300 0.090 0.000 1.336 85 I CB 0.413 38.483 38.000 0.116 0.000 1.407 85 I HN -0.277 nan 8.210 nan 0.000 0.497 86 D N 5.501 125.993 120.400 0.154 0.000 2.520 86 D HA 0.289 4.862 4.640 -0.112 0.000 0.243 86 D C 1.202 177.620 176.300 0.198 0.000 1.160 86 D CA 1.223 55.316 54.000 0.155 0.000 0.877 86 D CB 0.788 41.656 40.800 0.114 0.000 1.150 86 D HN 0.913 nan 8.370 nan 0.000 0.494 87 G N 2.406 111.306 108.800 0.167 0.000 2.231 87 G HA2 -0.258 3.635 3.960 -0.112 0.000 0.206 87 G HA3 -0.258 3.635 3.960 -0.112 0.000 0.206 87 G C 0.374 175.363 174.900 0.149 0.000 0.996 87 G CA -0.382 44.786 45.100 0.114 0.000 0.645 87 G HN 0.489 nan 8.290 nan 0.000 0.498 88 F N 3.829 123.845 119.950 0.111 0.000 2.629 88 F HA 0.431 4.893 4.527 -0.109 0.000 0.377 88 F C 0.128 175.966 175.800 0.064 0.000 1.101 88 F CA -0.292 57.778 58.000 0.115 0.000 1.301 88 F CB 0.962 40.045 39.000 0.139 0.000 1.062 88 F HN 0.009 nan 8.300 nan 0.000 0.583 89 P HA 0.037 nan 4.420 nan 0.000 0.245 89 P C -0.595 176.453 177.300 -0.421 0.000 1.203 89 P CA 0.517 62.883 63.100 -1.223 0.000 0.792 89 P CB 0.398 31.422 31.700 -1.126 0.000 0.997 90 R N 0.146 120.511 120.500 -0.225 0.000 2.535 90 R HA 0.527 4.800 4.340 -0.112 0.000 0.274 90 R C -1.377 174.856 176.300 -0.113 0.000 1.090 90 R CA -0.577 55.441 56.100 -0.137 0.000 0.930 90 R CB 1.285 31.505 30.300 -0.134 0.000 1.223 90 R HN -0.145 nan 8.270 nan 0.000 0.441 91 I N 6.152 126.637 120.570 -0.141 0.000 2.330 91 I HA 0.371 4.474 4.170 -0.112 0.000 0.289 91 I C -0.340 175.686 176.117 -0.153 0.000 1.001 91 I CA -0.618 60.570 61.300 -0.186 0.000 1.193 91 I CB 1.500 39.278 38.000 -0.371 0.000 1.345 91 I HN 0.480 nan 8.210 nan 0.000 0.461 92 I N 4.343 124.848 120.570 -0.108 0.000 2.603 92 I HA 0.259 4.362 4.170 -0.112 0.000 0.300 92 I C 0.411 176.490 176.117 -0.065 0.000 1.017 92 I CA -0.454 60.804 61.300 -0.070 0.000 1.098 92 I CB 2.079 40.054 38.000 -0.041 0.000 1.279 92 I HN 0.453 nan 8.210 nan 0.000 0.437 93 S N 3.040 118.713 115.700 -0.046 0.000 2.552 93 S HA 0.008 4.411 4.470 -0.112 0.000 0.289 93 S C 1.349 175.936 174.600 -0.021 0.000 1.304 93 S CA 0.168 58.347 58.200 -0.035 0.000 1.063 93 S CB 0.984 64.173 63.200 -0.017 0.000 0.848 93 S HN 0.948 nan 8.310 nan 0.000 0.499 94 G N 2.395 111.181 108.800 -0.023 0.000 2.498 94 G HA2 -0.058 3.835 3.960 -0.112 0.000 0.219 94 G HA3 -0.058 3.835 3.960 -0.112 0.000 0.219 94 G C 0.364 175.260 174.900 -0.006 0.000 1.119 94 G CA 0.245 45.336 45.100 -0.014 0.000 0.766 94 G HN 0.712 nan 8.290 nan 0.000 0.552 95 I N 2.610 123.177 120.570 -0.005 0.000 2.308 95 I HA 0.172 4.275 4.170 -0.112 0.000 0.293 95 I C 0.709 176.837 176.117 0.017 0.000 1.078 95 I CA -0.516 60.784 61.300 0.000 0.000 1.292 95 I CB 0.854 38.849 38.000 -0.007 0.000 1.423 95 I HN 0.080 nan 8.210 nan 0.000 0.493 96 S N 3.445 119.161 115.700 0.026 0.000 2.681 96 S HA 0.114 4.517 4.470 -0.112 0.000 0.270 96 S C 1.161 175.811 174.600 0.082 0.000 1.209 96 S CA -0.360 57.877 58.200 0.060 0.000 0.988 96 S CB 1.007 64.243 63.200 0.060 0.000 1.006 96 S HN 0.743 nan 8.310 nan 0.000 0.558 97 H N 0.643 119.737 119.070 0.040 0.000 2.387 97 H HA 0.022 4.514 4.556 -0.106 0.000 0.299 97 H C 2.013 177.362 175.328 0.035 0.000 1.099 97 H CA 2.178 58.254 56.048 0.047 0.000 1.315 97 H CB -0.928 28.883 29.762 0.081 0.000 1.380 97 H HN 0.720 nan 8.280 nan 0.000 0.513 98 G N 0.022 108.798 108.800 -0.041 0.000 2.418 98 G HA2 -0.322 3.571 3.960 -0.112 0.000 0.217 98 G HA3 -0.322 3.571 3.960 -0.112 0.000 0.217 98 G C 1.674 176.518 174.900 -0.095 0.000 1.158 98 G CA 0.778 45.828 45.100 -0.083 0.000 0.771 98 G HN 0.612 nan 8.290 nan 0.000 0.545 99 E N -0.022 120.147 120.200 -0.052 0.000 2.072 99 E HA -0.055 4.228 4.350 -0.112 0.000 0.190 99 E C 2.490 179.056 176.600 -0.058 0.000 0.982 99 E CA 0.486 56.862 56.400 -0.040 0.000 0.803 99 E CB -0.161 29.527 29.700 -0.020 0.000 0.755 99 E HN 0.506 nan 8.360 nan 0.000 0.453 100 I N 0.651 121.176 120.570 -0.075 0.000 2.179 100 I HA -0.268 3.835 4.170 -0.112 0.000 0.242 100 I C 2.581 178.645 176.117 -0.088 0.000 1.088 100 I CA 0.954 62.209 61.300 -0.076 0.000 1.357 100 I CB -0.244 37.722 38.000 -0.056 0.000 1.051 100 I HN 0.060 nan 8.210 nan 0.000 0.409 101 S N 0.732 116.327 115.700 -0.175 0.000 2.374 101 S HA -0.160 4.243 4.470 -0.112 0.000 0.227 101 S C 1.999 176.579 174.600 -0.034 0.000 1.037 101 S CA 1.332 59.453 58.200 -0.133 0.000 1.024 101 S CB -0.383 62.661 63.200 -0.260 0.000 0.861 101 S HN 0.319 nan 8.310 nan 0.000 0.456 102 L N 0.760 121.958 121.223 -0.042 0.000 2.012 102 L HA -0.118 4.155 4.340 -0.112 0.000 0.210 102 L C 2.353 179.229 176.870 0.011 0.000 1.073 102 L CA 1.076 55.911 54.840 -0.009 0.000 0.748 102 L CB -0.751 41.299 42.059 -0.015 0.000 0.891 102 L HN 0.220 nan 8.230 nan 0.000 0.431 103 V N 0.042 119.954 119.914 -0.003 0.000 2.343 103 V HA -0.289 3.764 4.120 -0.112 0.000 0.247 103 V C 2.410 178.536 176.094 0.054 0.000 1.051 103 V CA 1.569 63.869 62.300 0.000 0.000 1.036 103 V CB -0.348 31.448 31.823 -0.046 0.000 0.654 103 V HN 0.347 nan 8.190 nan 0.000 0.451 104 L N 0.014 121.287 121.223 0.084 0.000 2.046 104 L HA -0.154 4.119 4.340 -0.112 0.000 0.208 104 L C 2.429 179.505 176.870 0.343 0.000 1.077 104 L CA 1.520 56.503 54.840 0.239 0.000 0.747 104 L CB -0.684 41.519 42.059 0.239 0.000 0.896 104 L HN 0.439 nan 8.230 nan 0.000 0.432 105 N N -0.712 118.102 118.700 0.189 0.000 2.270 105 N HA -0.109 4.564 4.740 -0.112 0.000 0.181 105 N C 1.733 177.302 175.510 0.098 0.000 1.016 105 N CA 1.603 54.731 53.050 0.129 0.000 0.870 105 N CB -0.042 38.486 38.487 0.069 0.000 0.979 105 N HN 0.320 nan 8.380 nan 0.000 0.431 106 T N 2.184 116.791 114.554 0.088 0.000 2.708 106 T HA -0.024 4.259 4.350 -0.112 0.000 0.266 106 T C 2.214 176.970 174.700 0.094 0.000 1.037 106 T CA 0.694 62.830 62.100 0.061 0.000 1.146 106 T CB -0.233 68.659 68.868 0.040 0.000 0.865 106 T HN 0.138 nan 8.240 nan 0.000 0.435 107 L N 0.379 121.717 121.223 0.191 0.000 2.046 107 L HA -0.079 4.194 4.340 -0.112 0.000 0.208 107 L C 2.855 179.931 176.870 0.344 0.000 1.077 107 L CA 1.384 56.424 54.840 0.334 0.000 0.747 107 L CB -0.463 41.900 42.059 0.506 0.000 0.896 107 L HN 0.147 nan 8.230 nan 0.000 0.432 108 R N -0.101 120.576 120.500 0.296 0.000 2.075 108 R HA -0.135 4.138 4.340 -0.112 0.000 0.232 108 R C 2.270 178.532 176.300 -0.063 0.000 1.126 108 R CA 1.149 57.302 56.100 0.088 0.000 0.963 108 R CB 0.078 30.305 30.300 -0.122 0.000 0.858 108 R HN 0.265 nan 8.270 nan 0.000 0.435 109 E N 0.545 120.712 120.200 -0.056 0.000 2.072 109 E HA -0.133 4.150 4.350 -0.112 0.000 0.190 109 E C 1.750 178.181 176.600 -0.283 0.000 0.982 109 E CA 1.186 57.527 56.400 -0.098 0.000 0.803 109 E CB 0.081 29.760 29.700 -0.035 0.000 0.755 109 E HN 0.396 nan 8.360 nan 0.000 0.453 110 K N 0.309 120.558 120.400 -0.252 0.000 2.211 110 K HA 0.025 4.278 4.320 -0.112 0.000 0.201 110 K C 1.534 177.829 176.600 -0.507 0.000 1.052 110 K CA 0.645 56.753 56.287 -0.299 0.000 0.973 110 K CB 0.256 32.690 32.500 -0.110 0.000 0.766 110 K HN 0.047 nan 8.250 nan 0.000 0.466 111 E N -0.612 119.317 120.200 -0.451 0.000 2.539 111 E HA 0.064 4.347 4.350 -0.112 0.000 0.215 111 E C -0.777 175.511 176.600 -0.521 0.000 0.965 111 E CA -0.088 56.051 56.400 -0.434 0.000 1.019 111 E CB 0.624 30.172 29.700 -0.253 0.000 1.059 111 E HN 0.239 nan 8.360 nan 0.000 0.496 112 H N -0.913 118.044 119.070 -0.189 0.000 2.839 112 H HA -0.170 4.319 4.556 -0.112 0.000 0.298 112 H C -0.680 174.503 175.328 -0.241 0.000 1.224 112 H CA 0.585 56.516 56.048 -0.194 0.000 1.144 112 H CB -2.695 26.958 29.762 -0.182 0.000 1.372 112 H HN 0.120 nan 8.280 nan 0.000 0.408 113 F N 1.238 121.194 119.950 0.010 0.000 2.572 113 F HA 0.131 4.592 4.527 -0.111 0.000 0.370 113 F C 1.412 177.019 175.800 -0.321 0.000 1.103 113 F CA 0.498 58.460 58.000 -0.063 0.000 1.286 113 F CB 0.540 39.625 39.000 0.142 0.000 1.105 113 F HN -0.085 nan 8.300 nan 0.000 0.583 114 K N 4.857 125.068 120.400 -0.315 0.000 2.264 114 K HA 0.491 4.744 4.320 -0.112 0.000 0.277 114 K C -1.207 175.034 176.600 -0.599 0.000 1.067 114 K CA -0.291 55.717 56.287 -0.465 0.000 0.900 114 K CB 0.592 32.867 32.500 -0.375 0.000 1.124 114 K HN 0.510 nan 8.250 nan 0.000 0.469 115 F N -1.781 117.919 119.950 -0.417 0.000 2.744 115 F HA 0.394 4.853 4.527 -0.113 0.000 0.311 115 F C -1.285 174.478 175.800 -0.063 0.000 1.144 115 F CA -1.014 56.815 58.000 -0.285 0.000 0.938 115 F CB 1.269 40.109 39.000 -0.266 0.000 1.292 115 F HN 0.044 nan 8.300 nan 0.000 0.444 116 T N 1.351 116.071 114.554 0.277 0.000 2.840 116 T HA 0.568 4.851 4.350 -0.112 0.000 0.287 116 T C -0.267 174.698 174.700 0.442 0.000 0.991 116 T CA -0.488 61.776 62.100 0.273 0.000 0.964 116 T CB 1.365 70.392 68.868 0.265 0.000 0.954 116 T HN 0.978 nan 8.240 nan 0.000 0.438 117 T N 0.068 114.886 114.554 0.440 0.000 2.881 117 T HA 0.470 4.753 4.350 -0.112 0.000 0.278 117 T C 0.867 175.881 174.700 0.524 0.000 0.982 117 T CA -0.662 61.705 62.100 0.445 0.000 0.989 117 T CB 0.426 69.501 68.868 0.345 0.000 1.058 117 T HN 0.216 nan 8.240 nan 0.000 0.529 118 F N 0.628 120.691 119.950 0.187 0.000 2.451 118 F HA 0.046 4.494 4.527 -0.132 0.000 0.299 118 F C 2.126 177.990 175.800 0.106 0.000 1.101 118 F CA 0.410 58.507 58.000 0.162 0.000 1.436 118 F CB -0.678 38.397 39.000 0.125 0.000 1.074 118 F HN 0.621 nan 8.300 nan 0.000 0.553 119 D N -0.338 120.239 120.400 0.294 0.000 2.269 119 D HA -0.126 4.447 4.640 -0.112 0.000 0.208 119 D C 1.236 177.615 176.300 0.133 0.000 0.963 119 D CA 0.946 55.067 54.000 0.202 0.000 0.864 119 D CB -0.167 40.767 40.800 0.222 0.000 0.936 119 D HN 0.296 nan 8.370 nan 0.000 0.505 120 D N 0.670 121.157 120.400 0.145 0.000 2.355 120 D HA -0.015 4.558 4.640 -0.112 0.000 0.218 120 D C 0.972 177.291 176.300 0.032 0.000 1.004 120 D CA 0.264 54.320 54.000 0.093 0.000 0.880 120 D CB 0.814 41.688 40.800 0.123 0.000 0.911 120 D HN 0.177 nan 8.370 nan 0.000 0.528 121 V N -1.371 118.529 119.914 -0.023 0.000 3.141 121 V HA 0.522 4.575 4.120 -0.112 0.000 0.312 121 V C -0.619 175.374 176.094 -0.168 0.000 1.157 121 V CA -1.226 60.984 62.300 -0.149 0.000 1.041 121 V CB 2.104 33.708 31.823 -0.365 0.000 1.071 121 V HN -0.171 nan 8.190 nan 0.000 0.441 122 D N -0.217 120.061 120.400 -0.203 0.000 2.423 122 D HA 0.282 4.855 4.640 -0.112 0.000 0.255 122 D C 0.401 176.564 176.300 -0.229 0.000 1.174 122 D CA -0.182 53.716 54.000 -0.171 0.000 1.008 122 D CB 0.502 41.222 40.800 -0.133 0.000 1.101 122 D HN 0.577 nan 8.370 nan 0.000 0.516 123 D N 0.181 120.481 120.400 -0.167 0.000 2.116 123 D HA -0.177 4.396 4.640 -0.112 0.000 0.193 123 D C 1.979 178.157 176.300 -0.203 0.000 0.998 123 D CA 2.456 56.355 54.000 -0.168 0.000 0.836 123 D CB -0.667 40.066 40.800 -0.111 0.000 0.951 123 D HN 0.526 nan 8.370 nan 0.000 0.449 124 A N 0.169 122.880 122.820 -0.182 0.000 1.940 124 A HA -0.207 4.046 4.320 -0.112 0.000 0.219 124 A C 2.283 179.710 177.584 -0.262 0.000 1.176 124 A CA 2.157 54.088 52.037 -0.177 0.000 0.631 124 A CB -0.996 17.924 19.000 -0.133 0.000 0.814 124 A HN 0.279 nan 8.150 nan 0.000 0.446 125 T N -0.195 114.126 114.554 -0.388 0.000 2.904 125 T HA 0.029 4.312 4.350 -0.112 0.000 0.267 125 T C 1.742 175.886 174.700 -0.926 0.000 1.059 125 T CA 1.257 62.962 62.100 -0.658 0.000 1.137 125 T CB -0.289 68.114 68.868 -0.775 0.000 0.879 125 T HN 0.429 nan 8.240 nan 0.000 0.467 126 I N 1.473 121.618 120.570 -0.708 0.000 2.233 126 I HA -0.100 4.003 4.170 -0.112 0.000 0.243 126 I C 2.925 178.885 176.117 -0.262 0.000 1.093 126 I CA 0.927 61.870 61.300 -0.594 0.000 1.380 126 I CB -0.494 37.192 38.000 -0.524 0.000 1.067 126 I HN 0.159 nan 8.210 nan 0.000 0.413 127 A N 0.416 123.119 122.820 -0.195 0.000 1.927 127 A HA -0.335 3.918 4.320 -0.112 0.000 0.220 127 A C 2.340 179.904 177.584 -0.033 0.000 1.185 127 A CA 2.404 54.390 52.037 -0.085 0.000 0.639 127 A CB -0.818 18.130 19.000 -0.085 0.000 0.820 127 A HN 0.578 nan 8.150 nan 0.000 0.451 128 E N -1.715 118.429 120.200 -0.093 0.000 2.150 128 E HA -0.201 4.082 4.350 -0.112 0.000 0.193 128 E C 1.681 178.385 176.600 0.174 0.000 0.985 128 E CA 1.157 57.554 56.400 -0.006 0.000 0.814 128 E CB -0.191 29.462 29.700 -0.078 0.000 0.752 128 E HN 0.792 nan 8.360 nan 0.000 0.466 129 W N 0.824 122.128 121.300 0.007 0.000 2.476 129 W HA 0.013 4.600 4.660 -0.121 0.000 0.281 129 W C 2.293 178.949 176.519 0.229 0.000 1.230 129 W CA 1.722 59.130 57.345 0.105 0.000 1.287 129 W CB -0.559 28.921 29.460 0.034 0.000 1.108 129 W HN 0.227 nan 8.180 nan 0.000 0.567 130 T N -4.531 110.251 114.554 0.380 0.000 3.023 130 T HA 0.380 4.663 4.350 -0.112 0.000 0.253 130 T C 1.749 176.579 174.700 0.217 0.000 1.038 130 T CA 0.672 62.989 62.100 0.361 0.000 0.962 130 T CB 0.292 69.350 68.868 0.316 0.000 1.018 130 T HN 0.191 nan 8.240 nan 0.000 0.521 131 G N 1.721 110.617 108.800 0.160 0.000 2.220 131 G HA2 -0.265 3.628 3.960 -0.112 0.000 0.269 131 G HA3 -0.265 3.628 3.960 -0.112 0.000 0.269 131 G C 0.099 175.047 174.900 0.079 0.000 0.977 131 G CA 0.550 45.715 45.100 0.110 0.000 0.634 131 G HN 0.652 nan 8.290 nan 0.000 0.539 132 L N 1.480 122.746 121.223 0.072 0.000 2.476 132 L HA 0.472 4.745 4.340 -0.112 0.000 0.255 132 L C 1.680 178.548 176.870 -0.002 0.000 1.218 132 L CA -0.027 54.831 54.840 0.030 0.000 0.819 132 L CB 0.480 42.551 42.059 0.021 0.000 1.119 132 L HN 0.441 nan 8.230 nan 0.000 0.485 133 S N 0.142 115.821 115.700 -0.034 0.000 2.600 133 S HA 0.115 4.518 4.470 -0.112 0.000 0.265 133 S C 0.954 175.512 174.600 -0.070 0.000 1.325 133 S CA -0.461 57.710 58.200 -0.047 0.000 1.002 133 S CB 0.937 64.092 63.200 -0.076 0.000 0.921 133 S HN 0.656 nan 8.310 nan 0.000 0.554 134 R N 0.342 120.802 120.500 -0.066 0.000 2.105 134 R HA -0.093 4.180 4.340 -0.112 0.000 0.239 134 R C 2.496 178.739 176.300 -0.096 0.000 1.135 134 R CA 1.583 57.636 56.100 -0.079 0.000 0.967 134 R CB -0.717 29.543 30.300 -0.066 0.000 0.861 134 R HN 0.744 nan 8.270 nan 0.000 0.442 135 S N -0.415 115.219 115.700 -0.111 0.000 2.383 135 S HA -0.093 4.310 4.470 -0.112 0.000 0.227 135 S C 1.685 176.169 174.600 -0.194 0.000 1.026 135 S CA 0.924 59.039 58.200 -0.142 0.000 0.981 135 S CB 0.052 63.158 63.200 -0.157 0.000 0.818 135 S HN 0.340 nan 8.310 nan 0.000 0.472 136 Q N 0.866 120.542 119.800 -0.208 0.000 2.137 136 Q HA 0.221 4.494 4.340 -0.112 0.000 0.198 136 Q C 2.473 178.396 176.000 -0.128 0.000 0.960 136 Q CA 1.243 56.910 55.803 -0.227 0.000 0.847 136 Q CB -1.135 27.474 28.738 -0.215 0.000 0.915 136 Q HN 0.578 nan 8.270 nan 0.000 0.448 137 A N 1.620 124.387 122.820 -0.089 0.000 1.948 137 A HA -0.166 4.087 4.320 -0.112 0.000 0.220 137 A C 2.357 179.908 177.584 -0.054 0.000 1.177 137 A CA 2.136 54.138 52.037 -0.059 0.000 0.636 137 A CB -0.762 18.183 19.000 -0.091 0.000 0.815 137 A HN 0.364 nan 8.150 nan 0.000 0.449 138 A N -0.276 122.497 122.820 -0.078 0.000 1.908 138 A HA -0.082 4.171 4.320 -0.112 0.000 0.218 138 A C 2.146 179.698 177.584 -0.054 0.000 1.181 138 A CA 1.612 53.611 52.037 -0.064 0.000 0.627 138 A CB -0.585 18.369 19.000 -0.075 0.000 0.818 138 A HN 0.513 nan 8.150 nan 0.000 0.445 139 L N -1.467 119.704 121.223 -0.087 0.000 2.156 139 L HA -0.099 4.174 4.340 -0.112 0.000 0.208 139 L C 2.615 179.447 176.870 -0.064 0.000 1.095 139 L CA 1.496 56.282 54.840 -0.089 0.000 0.770 139 L CB -0.856 41.120 42.059 -0.139 0.000 0.914 139 L HN 0.275 nan 8.230 nan 0.000 0.439 140 T N -1.018 113.525 114.554 -0.018 0.000 2.929 140 T HA -0.222 4.061 4.350 -0.112 0.000 0.271 140 T C 1.866 176.668 174.700 0.169 0.000 1.085 140 T CA 1.240 63.379 62.100 0.065 0.000 1.125 140 T CB -0.005 68.958 68.868 0.159 0.000 0.874 140 T HN 0.339 nan 8.240 nan 0.000 0.494 141 Q N -0.388 119.499 119.800 0.145 0.000 2.250 141 Q HA 0.198 4.471 4.340 -0.112 0.000 0.200 141 Q C 0.299 176.418 176.000 0.198 0.000 0.941 141 Q CA 0.135 56.082 55.803 0.241 0.000 0.872 141 Q CB 0.170 28.981 28.738 0.120 0.000 0.965 141 Q HN 0.407 nan 8.270 nan 0.000 0.480 142 L N 2.679 123.921 121.223 0.030 0.000 2.530 142 L HA 0.053 4.326 4.340 -0.112 0.000 0.273 142 L C -0.840 175.955 176.870 -0.126 0.000 1.141 142 L CA 0.148 54.963 54.840 -0.042 0.000 0.905 142 L CB 0.028 42.047 42.059 -0.065 0.000 1.202 142 L HN 0.250 nan 8.230 nan 0.000 0.473 143 H N 1.451 120.366 119.070 -0.260 0.000 2.495 143 H HA 0.251 4.747 4.556 -0.099 0.000 0.348 143 H C 0.265 175.484 175.328 -0.181 0.000 1.113 143 H CA -0.638 55.290 56.048 -0.199 0.000 1.195 143 H CB 1.804 31.479 29.762 -0.144 0.000 1.521 143 H HN 0.462 nan 8.280 nan 0.000 0.509 144 E N 1.646 121.876 120.200 0.050 0.000 2.127 144 E HA 0.171 4.454 4.350 -0.112 0.000 0.191 144 E C 0.328 177.008 176.600 0.133 0.000 0.964 144 E CA 0.703 57.141 56.400 0.062 0.000 0.832 144 E CB 0.528 30.235 29.700 0.013 0.000 0.790 144 E HN 0.562 nan 8.360 nan 0.000 0.465 145 A N 1.191 124.098 122.820 0.146 0.000 2.709 145 A HA 0.302 4.555 4.320 -0.112 0.000 0.241 145 A C -0.226 177.446 177.584 0.146 0.000 0.879 145 A CA -0.142 51.970 52.037 0.126 0.000 1.120 145 A CB 0.261 19.295 19.000 0.057 0.000 1.226 145 A HN 0.121 nan 8.150 nan 0.000 0.468 146 S N -1.727 114.115 115.700 0.236 0.000 2.636 146 S HA 0.744 5.147 4.470 -0.112 0.000 0.268 146 S C -1.430 173.291 174.600 0.202 0.000 1.159 146 S CA -0.640 57.693 58.200 0.222 0.000 0.815 146 S CB 1.575 64.922 63.200 0.246 0.000 1.130 146 S HN 0.758 nan 8.310 nan 0.000 0.471 147 V N 1.431 121.397 119.914 0.086 0.000 2.577 147 V HA 0.622 4.675 4.120 -0.112 0.000 0.303 147 V C -0.493 175.568 176.094 -0.056 0.000 1.042 147 V CA -0.391 61.855 62.300 -0.090 0.000 0.872 147 V CB 2.046 33.867 31.823 -0.004 0.000 0.998 147 V HN 1.062 nan 8.190 nan 0.000 0.423 148 T N 6.731 121.127 114.554 -0.265 0.000 2.837 148 T HA 0.771 5.054 4.350 -0.112 0.000 0.285 148 T C -0.491 174.063 174.700 -0.244 0.000 0.984 148 T CA -0.266 61.614 62.100 -0.368 0.000 1.049 148 T CB 1.032 69.416 68.868 -0.805 0.000 0.947 148 T HN 0.602 nan 8.240 nan 0.000 0.472 149 L N 0.535 121.723 121.223 -0.058 0.000 2.415 149 L HA 0.774 5.047 4.340 -0.112 0.000 0.256 149 L C -1.259 175.820 176.870 0.348 0.000 1.010 149 L CA -1.110 53.875 54.840 0.240 0.000 0.826 149 L CB 1.239 43.483 42.059 0.308 0.000 1.405 149 L HN 0.526 nan 8.230 nan 0.000 0.410 150 I N 1.863 122.646 120.570 0.355 0.000 2.336 150 I HA 0.233 4.336 4.170 -0.112 0.000 0.292 150 I C -0.697 175.647 176.117 0.379 0.000 0.991 150 I CA -0.271 61.225 61.300 0.327 0.000 1.227 150 I CB 1.339 39.345 38.000 0.009 0.000 1.366 150 I HN 0.652 nan 8.210 nan 0.000 0.466 151 W N 6.896 128.330 121.300 0.225 0.000 2.238 151 W HA 0.224 4.815 4.660 -0.115 0.000 0.321 151 W C 0.066 176.642 176.519 0.095 0.000 1.293 151 W CA -0.467 56.943 57.345 0.107 0.000 1.204 151 W CB 1.030 30.485 29.460 -0.009 0.000 1.167 151 W HN 0.521 nan 8.180 nan 0.000 0.553 152 R N 3.674 123.834 120.500 -0.567 0.000 2.629 152 R HA 0.138 4.411 4.340 -0.112 0.000 0.408 152 R C -0.494 175.511 176.300 -0.491 0.000 1.057 152 R CA -0.125 55.756 56.100 -0.366 0.000 1.119 152 R CB 0.037 30.197 30.300 -0.234 0.000 1.403 152 R HN 0.456 nan 8.270 nan 0.000 0.576 153 D N -0.100 119.778 120.400 -0.870 0.000 2.689 153 D HA 0.266 4.839 4.640 -0.112 0.000 0.255 153 D C -0.262 176.066 176.300 0.047 0.000 1.113 153 D CA -0.265 53.458 54.000 -0.462 0.000 1.115 153 D CB 1.864 42.279 40.800 -0.642 0.000 1.334 153 D HN 0.000 nan 8.370 nan 0.000 0.621 154 S N -0.431 115.393 115.700 0.206 0.000 2.652 154 S HA 0.234 4.637 4.470 -0.112 0.000 0.270 154 S C 0.529 175.353 174.600 0.372 0.000 1.243 154 S CA -0.412 57.937 58.200 0.248 0.000 0.999 154 S CB 1.134 64.426 63.200 0.153 0.000 0.973 154 S HN 0.279 nan 8.310 nan 0.000 0.544 155 D N 0.923 121.468 120.400 0.242 0.000 2.149 155 D HA -0.114 4.459 4.640 -0.112 0.000 0.198 155 D C 1.753 178.132 176.300 0.132 0.000 0.990 155 D CA 1.825 55.923 54.000 0.165 0.000 0.839 155 D CB -0.398 40.471 40.800 0.115 0.000 0.948 155 D HN 0.894 nan 8.370 nan 0.000 0.460 156 E N 0.650 120.936 120.200 0.144 0.000 2.110 156 E HA -0.156 4.127 4.350 -0.112 0.000 0.193 156 E C 1.892 178.606 176.600 0.190 0.000 0.988 156 E CA 1.020 57.498 56.400 0.130 0.000 0.804 156 E CB 0.155 29.920 29.700 0.109 0.000 0.745 156 E HN -0.028 nan 8.360 nan 0.000 0.458 157 R N 0.016 120.690 120.500 0.290 0.000 2.090 157 R HA -0.024 4.249 4.340 -0.112 0.000 0.228 157 R C 2.384 178.968 176.300 0.472 0.000 1.110 157 R CA 1.393 57.789 56.100 0.492 0.000 0.973 157 R CB -0.701 29.924 30.300 0.541 0.000 0.869 157 R HN 0.417 nan 8.270 nan 0.000 0.440 158 M N 0.243 119.989 119.600 0.243 0.000 2.108 158 M HA -0.158 4.255 4.480 -0.112 0.000 0.261 158 M C 2.071 178.200 176.300 -0.285 0.000 1.066 158 M CA 1.920 56.955 55.300 -0.443 0.000 1.107 158 M CB -0.150 32.058 32.600 -0.653 0.000 1.356 158 M HN 0.153 nan 8.290 nan 0.000 0.406 159 A N 0.622 123.394 122.820 -0.081 0.000 1.902 159 A HA -0.242 4.011 4.320 -0.112 0.000 0.217 159 A C 1.874 179.438 177.584 -0.033 0.000 1.181 159 A CA 1.802 53.808 52.037 -0.051 0.000 0.623 159 A CB -0.883 18.121 19.000 0.005 0.000 0.818 159 A HN 0.793 nan 8.150 nan 0.000 0.443 160 Q N -2.231 117.606 119.800 0.062 0.000 2.224 160 Q HA -0.113 4.160 4.340 -0.112 0.000 0.203 160 Q C 1.849 177.842 176.000 -0.012 0.000 0.970 160 Q CA 1.351 57.220 55.803 0.110 0.000 0.865 160 Q CB -0.514 28.387 28.738 0.273 0.000 0.922 160 Q HN 0.551 nan 8.270 nan 0.000 0.445 161 F N 2.281 121.950 119.950 -0.468 0.000 2.084 161 F HA -0.141 4.318 4.527 -0.114 0.000 0.296 161 F C 2.485 177.881 175.800 -0.672 0.000 1.111 161 F CA 1.806 59.265 58.000 -0.902 0.000 1.224 161 F CB -0.585 37.632 39.000 -1.306 0.000 0.991 161 F HN 0.008 nan 8.300 nan 0.000 0.471 162 T N -0.055 114.196 114.554 -0.505 0.000 2.720 162 T HA -0.201 4.082 4.350 -0.112 0.000 0.268 162 T C 2.096 176.620 174.700 -0.293 0.000 1.037 162 T CA 1.469 63.338 62.100 -0.384 0.000 1.144 162 T CB -0.620 68.174 68.868 -0.123 0.000 0.864 162 T HN 0.356 nan 8.240 nan 0.000 0.444 163 A N 1.690 124.384 122.820 -0.211 0.000 1.873 163 A HA -0.068 4.185 4.320 -0.112 0.000 0.215 163 A C 2.426 179.914 177.584 -0.161 0.000 1.186 163 A CA 1.164 53.118 52.037 -0.137 0.000 0.616 163 A CB -0.441 18.518 19.000 -0.069 0.000 0.823 163 A HN 0.301 nan 8.150 nan 0.000 0.442 164 R N -0.181 120.200 120.500 -0.197 0.000 2.083 164 R HA -0.102 4.171 4.340 -0.112 0.000 0.237 164 R C 2.118 178.255 176.300 -0.272 0.000 1.137 164 R CA 1.405 57.390 56.100 -0.192 0.000 0.951 164 R CB -1.225 28.973 30.300 -0.170 0.000 0.851 164 R HN 0.611 nan 8.270 nan 0.000 0.434 165 L N 0.939 121.892 121.223 -0.449 0.000 2.017 165 L HA -0.218 4.055 4.340 -0.112 0.000 0.208 165 L C 2.010 178.732 176.870 -0.246 0.000 1.073 165 L CA 1.339 55.919 54.840 -0.433 0.000 0.745 165 L CB -0.613 41.066 42.059 -0.633 0.000 0.894 165 L HN 0.172 nan 8.230 nan 0.000 0.432 166 N N 0.366 118.945 118.700 -0.203 0.000 2.104 166 N HA -0.211 4.462 4.740 -0.112 0.000 0.190 166 N C 1.705 177.158 175.510 -0.095 0.000 1.024 166 N CA 1.364 54.342 53.050 -0.120 0.000 0.853 166 N CB -0.298 38.133 38.487 -0.093 0.000 1.008 166 N HN 0.395 nan 8.380 nan 0.000 0.424 167 E N 0.149 120.291 120.200 -0.098 0.000 2.160 167 E HA -0.075 4.208 4.350 -0.112 0.000 0.195 167 E C 1.106 177.664 176.600 -0.070 0.000 0.991 167 E CA 0.608 56.966 56.400 -0.071 0.000 0.810 167 E CB -0.086 29.576 29.700 -0.063 0.000 0.742 167 E HN 0.346 nan 8.360 nan 0.000 0.466 168 L N -0.513 120.654 121.223 -0.094 0.000 2.629 168 L HA 0.221 4.494 4.340 -0.112 0.000 0.230 168 L C 1.099 177.925 176.870 -0.074 0.000 1.151 168 L CA 0.152 54.942 54.840 -0.083 0.000 0.924 168 L CB 0.229 42.226 42.059 -0.103 0.000 1.137 168 L HN 0.253 nan 8.230 nan 0.000 0.457 169 G N 0.419 109.177 108.800 -0.070 0.000 2.136 169 G HA2 -0.248 3.645 3.960 -0.112 0.000 0.242 169 G HA3 -0.248 3.645 3.960 -0.112 0.000 0.242 169 G C -0.082 174.784 174.900 -0.057 0.000 0.989 169 G CA -0.136 44.932 45.100 -0.054 0.000 0.682 169 G HN 0.241 nan 8.290 nan 0.000 0.522 170 L N 0.132 121.306 121.223 -0.083 0.000 2.354 170 L HA 0.691 4.964 4.340 -0.112 0.000 0.269 170 L C 0.482 177.307 176.870 -0.075 0.000 1.005 170 L CA -1.177 53.614 54.840 -0.082 0.000 0.819 170 L CB 1.938 43.922 42.059 -0.125 0.000 1.311 170 L HN 0.437 nan 8.230 nan 0.000 0.423 171 Q N 1.031 120.820 119.800 -0.019 0.000 2.297 171 Q HA 0.533 4.806 4.340 -0.112 0.000 0.268 171 Q C -1.570 174.510 176.000 0.133 0.000 1.045 171 Q CA -0.703 55.119 55.803 0.031 0.000 0.861 171 Q CB 2.704 31.467 28.738 0.041 0.000 1.344 171 Q HN 0.419 nan 8.270 nan 0.000 0.452 172 F N 2.591 122.513 119.950 -0.047 0.000 2.366 172 F HA 0.464 4.924 4.527 -0.112 0.000 0.366 172 F C -1.232 174.714 175.800 0.243 0.000 1.096 172 F CA -1.395 56.619 58.000 0.023 0.000 1.060 172 F CB 1.528 40.423 39.000 -0.175 0.000 1.282 172 F HN 0.702 nan 8.300 nan 0.000 0.450 173 M N 6.040 125.741 119.600 0.168 0.000 2.114 173 M HA 0.360 4.773 4.480 -0.112 0.000 0.332 173 M C -0.765 175.470 176.300 -0.108 0.000 1.014 173 M CA -0.443 54.895 55.300 0.063 0.000 0.956 173 M CB 1.126 33.771 32.600 0.074 0.000 1.551 173 M HN 0.672 nan 8.290 nan 0.000 0.427 174 Q N 3.050 122.569 119.800 -0.469 0.000 2.314 174 Q HA 0.521 4.794 4.340 -0.112 0.000 0.258 174 Q C -0.259 175.438 176.000 -0.505 0.000 0.954 174 Q CA -0.057 55.099 55.803 -1.078 0.000 0.890 174 Q CB 1.197 29.153 28.738 -1.303 0.000 1.210 174 Q HN 0.948 nan 8.270 nan 0.000 0.410 175 G N 0.945 109.475 108.800 -0.450 0.000 3.016 175 G HA2 0.494 4.387 3.960 -0.112 0.000 0.270 175 G HA3 0.494 4.387 3.960 -0.112 0.000 0.270 175 G C 0.276 174.999 174.900 -0.295 0.000 1.352 175 G CA -0.072 44.904 45.100 -0.206 0.000 1.060 175 G HN 0.768 nan 8.290 nan 0.000 0.538 176 A N -0.378 122.322 122.820 -0.200 0.000 1.873 176 A HA -0.091 4.162 4.320 -0.112 0.000 0.218 176 A C 2.391 179.778 177.584 -0.327 0.000 1.193 176 A CA 2.271 54.176 52.037 -0.220 0.000 0.629 176 A CB -0.284 18.625 19.000 -0.151 0.000 0.826 176 A HN 0.540 nan 8.150 nan 0.000 0.447 177 R N -2.877 117.339 120.500 -0.473 0.000 2.194 177 R HA 0.368 4.641 4.340 -0.112 0.000 0.194 177 R C -0.401 175.412 176.300 -0.812 0.000 0.985 177 R CA 0.276 55.910 56.100 -0.777 0.000 1.104 177 R CB 0.070 29.604 30.300 -1.276 0.000 1.092 177 R HN 0.446 nan 8.270 nan 0.000 0.555 178 F N -1.432 118.409 119.950 -0.182 0.000 2.541 178 F HA 0.468 4.921 4.527 -0.123 0.000 0.331 178 F C -0.238 175.246 175.800 -0.526 0.000 1.057 178 F CA -1.725 56.120 58.000 -0.258 0.000 0.975 178 F CB 0.540 39.394 39.000 -0.243 0.000 1.246 178 F HN -0.185 nan 8.300 nan 0.000 0.484 179 W N 0.728 121.910 121.300 -0.197 0.000 2.448 179 W HA 0.484 5.078 4.660 -0.110 0.000 0.339 179 W C -0.262 175.960 176.519 -0.496 0.000 1.124 179 W CA -0.146 56.977 57.345 -0.369 0.000 1.262 179 W CB 0.629 29.878 29.460 -0.352 0.000 1.251 179 W HN 0.219 nan 8.180 nan 0.000 0.597 180 H N 0.904 120.092 119.070 0.196 0.000 2.637 180 H HA 0.559 5.045 4.556 -0.117 0.000 0.363 180 H C -1.096 174.375 175.328 0.238 0.000 1.131 180 H CA -0.877 55.273 56.048 0.169 0.000 1.183 180 H CB 1.881 31.692 29.762 0.082 0.000 1.637 180 H HN 0.042 nan 8.280 nan 0.000 0.531 181 V N 4.731 124.824 119.914 0.298 0.000 2.448 181 V HA 0.476 4.529 4.120 -0.112 0.000 0.295 181 V C -0.035 176.137 176.094 0.129 0.000 1.025 181 V CA -0.670 61.752 62.300 0.203 0.000 0.859 181 V CB 1.671 33.557 31.823 0.105 0.000 0.988 181 V HN 0.588 nan 8.190 nan 0.000 0.431 182 L N 0.506 121.782 121.223 0.088 0.000 2.775 182 L HA 0.697 4.970 4.340 -0.112 0.000 0.263 182 L C -0.609 176.275 176.870 0.024 0.000 1.017 182 L CA -0.951 53.925 54.840 0.060 0.000 0.891 182 L CB 1.797 43.898 42.059 0.070 0.000 1.482 182 L HN 0.419 nan 8.230 nan 0.000 0.410 183 D N 1.130 121.537 120.400 0.012 0.000 2.658 183 D HA 0.015 4.588 4.640 -0.112 0.000 0.230 183 D C 1.079 177.378 176.300 -0.003 0.000 1.118 183 D CA 1.130 55.128 54.000 -0.004 0.000 0.848 183 D CB 1.849 42.646 40.800 -0.006 0.000 1.160 183 D HN 0.812 nan 8.370 nan 0.000 0.497 184 A N 3.180 125.993 122.820 -0.012 0.000 2.067 184 A HA -0.131 4.122 4.320 -0.112 0.000 0.219 184 A C 1.964 179.544 177.584 -0.007 0.000 1.158 184 A CA 1.458 53.489 52.037 -0.010 0.000 0.661 184 A CB -0.192 18.795 19.000 -0.022 0.000 0.801 184 A HN 0.575 nan 8.150 nan 0.000 0.452 185 S N -1.081 114.614 115.700 -0.009 0.000 2.575 185 S HA 0.577 4.980 4.470 -0.112 0.000 0.215 185 S C 0.724 175.320 174.600 -0.005 0.000 0.966 185 S CA 0.222 58.418 58.200 -0.007 0.000 0.911 185 S CB -0.355 62.840 63.200 -0.009 0.000 0.780 185 S HN 0.748 nan 8.310 nan 0.000 0.514 186 A N 0.434 123.251 122.820 -0.005 0.000 2.282 186 A HA 0.876 5.129 4.320 -0.112 0.000 0.319 186 A C 0.374 177.957 177.584 -0.001 0.000 1.121 186 A CA -0.266 51.768 52.037 -0.006 0.000 0.836 186 A CB 0.970 19.965 19.000 -0.008 0.000 1.146 186 A HN 0.910 nan 8.150 nan 0.000 0.494 187 G N -0.436 108.364 108.800 -0.000 0.000 2.616 187 G HA2 0.415 4.308 3.960 -0.112 0.000 0.294 187 G HA3 0.415 4.308 3.960 -0.112 0.000 0.294 187 G C -0.065 174.836 174.900 0.003 0.000 1.489 187 G CA -0.572 44.527 45.100 -0.002 0.000 0.836 187 G HN 0.605 nan 8.290 nan 0.000 0.527 188 K N -0.216 120.181 120.400 -0.004 0.000 2.063 188 K HA -0.131 4.122 4.320 -0.112 0.000 0.208 188 K C 2.195 178.790 176.600 -0.009 0.000 1.048 188 K CA 2.035 58.325 56.287 0.004 0.000 0.928 188 K CB 0.041 32.539 32.500 -0.004 0.000 0.713 188 K HN 0.662 nan 8.250 nan 0.000 0.442 189 D N 0.898 121.281 120.400 -0.028 0.000 2.097 189 D HA -0.214 4.359 4.640 -0.112 0.000 0.195 189 D C 1.755 178.045 176.300 -0.016 0.000 0.989 189 D CA 1.273 55.244 54.000 -0.048 0.000 0.827 189 D CB -0.420 40.354 40.800 -0.044 0.000 0.966 189 D HN 0.111 nan 8.370 nan 0.000 0.456 190 Q N 0.816 120.624 119.800 0.012 0.000 2.050 190 Q HA -0.019 4.254 4.340 -0.112 0.000 0.202 190 Q C 2.501 178.562 176.000 0.102 0.000 0.980 190 Q CA 1.646 57.477 55.803 0.047 0.000 0.840 190 Q CB -0.739 28.019 28.738 0.034 0.000 0.898 190 Q HN 0.489 nan 8.270 nan 0.000 0.424 191 A N 1.387 124.262 122.820 0.092 0.000 1.908 191 A HA -0.108 4.145 4.320 -0.112 0.000 0.218 191 A C 2.388 180.123 177.584 0.250 0.000 1.181 191 A CA 2.089 54.223 52.037 0.161 0.000 0.627 191 A CB -0.766 18.300 19.000 0.110 0.000 0.818 191 A HN 0.378 nan 8.150 nan 0.000 0.445 192 A N 0.288 123.179 122.820 0.118 0.000 1.883 192 A HA -0.233 4.020 4.320 -0.112 0.000 0.217 192 A C 1.943 179.546 177.584 0.032 0.000 1.186 192 A CA 1.927 53.953 52.037 -0.017 0.000 0.624 192 A CB -0.721 18.022 19.000 -0.429 0.000 0.822 192 A HN 0.538 nan 8.150 nan 0.000 0.444 193 N N -1.340 117.380 118.700 0.033 0.000 2.094 193 N HA -0.216 4.457 4.740 -0.112 0.000 0.191 193 N C 1.402 176.994 175.510 0.137 0.000 1.023 193 N CA 1.658 54.743 53.050 0.058 0.000 0.857 193 N CB -0.597 37.921 38.487 0.052 0.000 1.013 193 N HN 0.798 nan 8.380 nan 0.000 0.426 194 W N 1.599 122.936 121.300 0.061 0.000 2.381 194 W HA 0.054 4.647 4.660 -0.112 0.000 0.301 194 W C 2.012 178.609 176.519 0.130 0.000 1.205 194 W CA 0.884 58.273 57.345 0.074 0.000 1.285 194 W CB -0.316 29.186 29.460 0.071 0.000 1.133 194 W HN -0.051 nan 8.180 nan 0.000 0.521 195 I N 0.324 121.179 120.570 0.474 0.000 2.142 195 I HA -0.352 3.751 4.170 -0.112 0.000 0.240 195 I C 2.326 178.672 176.117 0.383 0.000 1.078 195 I CA 1.691 63.291 61.300 0.499 0.000 1.343 195 I CB -0.771 37.687 38.000 0.764 0.000 1.046 195 I HN -0.042 nan 8.210 nan 0.000 0.405 196 I N 1.003 121.800 120.570 0.378 0.000 2.118 196 I HA -0.345 3.758 4.170 -0.112 0.000 0.241 196 I C 2.813 178.986 176.117 0.093 0.000 1.070 196 I CA 1.637 63.108 61.300 0.286 0.000 1.327 196 I CB -0.572 37.526 38.000 0.164 0.000 1.034 196 I HN 0.213 nan 8.210 nan 0.000 0.405 197 A N 0.143 122.924 122.820 -0.065 0.000 1.972 197 A HA -0.200 4.053 4.320 -0.112 0.000 0.219 197 A C 2.367 179.745 177.584 -0.344 0.000 1.169 197 A CA 2.438 54.361 52.037 -0.190 0.000 0.635 197 A CB -1.030 17.833 19.000 -0.228 0.000 0.810 197 A HN 0.436 nan 8.150 nan 0.000 0.446 198 T N -1.430 112.780 114.554 -0.573 0.000 2.737 198 T HA -0.116 4.167 4.350 -0.112 0.000 0.265 198 T C 1.730 176.061 174.700 -0.616 0.000 1.038 198 T CA 1.592 63.175 62.100 -0.862 0.000 1.144 198 T CB -0.460 67.475 68.868 -1.555 0.000 0.866 198 T HN 0.508 nan 8.240 nan 0.000 0.434 199 Y N 1.650 121.784 120.300 -0.276 0.000 2.193 199 Y HA -0.185 4.296 4.550 -0.114 0.000 0.285 199 Y C 2.833 178.684 175.900 -0.081 0.000 1.166 199 Y CA 1.353 59.429 58.100 -0.041 0.000 1.181 199 Y CB -0.383 38.157 38.460 0.135 0.000 0.976 199 Y HN 0.262 nan 8.280 nan 0.000 0.520 200 Q N 0.164 119.995 119.800 0.051 0.000 2.079 200 Q HA -0.269 4.004 4.340 -0.112 0.000 0.200 200 Q C 2.386 178.348 176.000 -0.064 0.000 0.974 200 Q CA 1.673 57.477 55.803 0.002 0.000 0.840 200 Q CB -0.184 28.546 28.738 -0.013 0.000 0.898 200 Q HN 0.634 nan 8.270 nan 0.000 0.430 201 Q N 0.197 119.909 119.800 -0.146 0.000 2.050 201 Q HA -0.181 4.092 4.340 -0.112 0.000 0.202 201 Q C 2.057 177.967 176.000 -0.150 0.000 0.980 201 Q CA 1.444 57.148 55.803 -0.165 0.000 0.840 201 Q CB -0.157 28.437 28.738 -0.239 0.000 0.898 201 Q HN 0.498 nan 8.270 nan 0.000 0.424 202 L N 1.005 122.112 121.223 -0.193 0.000 2.156 202 L HA -0.103 4.170 4.340 -0.112 0.000 0.208 202 L C 2.751 179.595 176.870 -0.044 0.000 1.095 202 L CA 1.291 56.042 54.840 -0.148 0.000 0.770 202 L CB -0.349 41.579 42.059 -0.220 0.000 0.914 202 L HN 0.355 nan 8.230 nan 0.000 0.439 203 S N -0.921 114.779 115.700 -0.001 0.000 2.458 203 S HA 0.082 4.485 4.470 -0.112 0.000 0.223 203 S C 1.711 176.316 174.600 0.009 0.000 1.019 203 S CA 0.502 58.721 58.200 0.032 0.000 0.937 203 S CB 0.271 63.517 63.200 0.076 0.000 0.788 203 S HN 0.484 nan 8.310 nan 0.000 0.511 204 G N 1.216 110.010 108.800 -0.010 0.000 2.168 204 G HA2 -0.253 3.640 3.960 -0.112 0.000 0.263 204 G HA3 -0.253 3.640 3.960 -0.112 0.000 0.263 204 G C -0.128 174.771 174.900 -0.003 0.000 0.977 204 G CA 0.586 45.679 45.100 -0.013 0.000 0.659 204 G HN 0.658 nan 8.290 nan 0.000 0.533 205 K N -0.491 119.915 120.400 0.009 0.000 2.375 205 K HA 0.516 4.769 4.320 -0.112 0.000 0.249 205 K C 0.069 176.680 176.600 0.020 0.000 0.942 205 K CA -1.090 55.206 56.287 0.015 0.000 0.806 205 K CB 2.051 34.564 32.500 0.022 0.000 1.227 205 K HN 0.146 nan 8.250 nan 0.000 0.430 206 R N 2.765 123.275 120.500 0.016 0.000 2.421 206 R HA 0.117 4.390 4.340 -0.112 0.000 0.305 206 R C -2.322 173.997 176.300 0.032 0.000 1.039 206 R CA -1.211 54.901 56.100 0.019 0.000 1.003 206 R CB 0.180 30.488 30.300 0.012 0.000 0.959 206 R HN 0.277 nan 8.270 nan 0.000 0.427 207 P HA 0.104 nan 4.420 nan 0.000 0.274 207 P C -1.001 176.330 177.300 0.051 0.000 1.231 207 P CA -0.135 62.991 63.100 0.042 0.000 0.790 207 P CB 1.053 32.787 31.700 0.057 0.000 0.951 208 T N 1.251 115.840 114.554 0.059 0.000 2.824 208 T HA 0.577 4.860 4.350 -0.112 0.000 0.280 208 T C -0.197 174.579 174.700 0.127 0.000 0.995 208 T CA -0.444 61.717 62.100 0.101 0.000 1.009 208 T CB 0.601 69.549 68.868 0.133 0.000 0.955 208 T HN 0.473 nan 8.240 nan 0.000 0.452 209 T N 0.911 115.562 114.554 0.161 0.000 2.876 209 T HA 0.735 5.018 4.350 -0.112 0.000 0.289 209 T C -1.006 173.836 174.700 0.237 0.000 1.014 209 T CA -0.950 61.274 62.100 0.207 0.000 0.986 209 T CB 1.438 70.426 68.868 0.201 0.000 1.021 209 T HN 0.375 nan 8.240 nan 0.000 0.458 210 L N 2.311 123.682 121.223 0.248 0.000 2.381 210 L HA 0.837 5.110 4.340 -0.112 0.000 0.274 210 L C -0.029 176.971 176.870 0.217 0.000 0.988 210 L CA -0.160 54.811 54.840 0.218 0.000 0.824 210 L CB 1.665 43.815 42.059 0.152 0.000 1.263 210 L HN 1.061 nan 8.230 nan 0.000 0.410 211 G N 5.569 114.466 108.800 0.161 0.000 2.379 211 G HA2 0.619 4.512 3.960 -0.112 0.000 0.327 211 G HA3 0.619 4.512 3.960 -0.112 0.000 0.327 211 G C -1.364 173.592 174.900 0.093 0.000 1.145 211 G CA -0.576 44.607 45.100 0.138 0.000 0.905 211 G HN 0.597 nan 8.290 nan 0.000 0.466 212 L N 2.243 123.516 121.223 0.084 0.000 2.325 212 L HA 0.723 4.996 4.340 -0.112 0.000 0.281 212 L C 0.570 177.462 176.870 0.036 0.000 1.004 212 L CA -0.690 54.178 54.840 0.046 0.000 0.823 212 L CB 1.982 44.059 42.059 0.030 0.000 1.236 212 L HN 0.661 nan 8.230 nan 0.000 0.415 213 G N 0.686 109.498 108.800 0.020 0.000 2.605 213 G HA2 0.551 4.444 3.960 -0.112 0.000 0.296 213 G HA3 0.551 4.444 3.960 -0.112 0.000 0.296 213 G C -0.979 173.920 174.900 -0.003 0.000 1.304 213 G CA -0.361 44.744 45.100 0.008 0.000 0.941 213 G HN 0.656 nan 8.290 nan 0.000 0.475 214 D N -1.167 119.228 120.400 -0.010 0.000 2.696 214 D HA 0.474 5.047 4.640 -0.112 0.000 0.269 214 D C 0.598 176.886 176.300 -0.020 0.000 1.319 214 D CA -0.047 53.944 54.000 -0.015 0.000 0.826 214 D CB 0.699 41.490 40.800 -0.016 0.000 1.086 214 D HN 0.851 nan 8.370 nan 0.000 0.481 215 G N 0.464 109.251 108.800 -0.022 0.000 2.495 215 G HA2 0.392 4.285 3.960 -0.112 0.000 0.294 215 G HA3 0.392 4.285 3.960 -0.112 0.000 0.294 215 G C -2.470 172.413 174.900 -0.028 0.000 1.397 215 G CA -0.944 44.140 45.100 -0.027 0.000 0.790 215 G HN -0.173 nan 8.290 nan 0.000 0.486 216 P HA 0.005 nan 4.420 nan 0.000 0.229 216 P C 0.896 178.174 177.300 -0.037 0.000 1.160 216 P CA 0.505 63.587 63.100 -0.030 0.000 0.777 216 P CB 0.270 31.951 31.700 -0.030 0.000 0.814 217 N N 0.343 119.015 118.700 -0.047 0.000 2.520 217 N HA -0.077 4.596 4.740 -0.112 0.000 0.185 217 N C 0.874 176.355 175.510 -0.047 0.000 1.068 217 N CA 0.830 53.846 53.050 -0.056 0.000 0.911 217 N CB -0.554 37.887 38.487 -0.076 0.000 0.961 217 N HN 0.141 nan 8.380 nan 0.000 0.446 218 D N -0.255 120.123 120.400 -0.036 0.000 2.319 218 D HA 0.156 4.729 4.640 -0.112 0.000 0.230 218 D C 1.419 177.702 176.300 -0.027 0.000 1.094 218 D CA -0.052 53.931 54.000 -0.029 0.000 0.856 218 D CB 0.178 40.967 40.800 -0.018 0.000 0.915 218 D HN 0.142 nan 8.370 nan 0.000 0.517 219 A N 1.974 124.776 122.820 -0.030 0.000 1.873 219 A HA -0.154 4.099 4.320 -0.112 0.000 0.218 219 A C -0.182 177.382 177.584 -0.032 0.000 1.193 219 A CA 1.318 53.338 52.037 -0.029 0.000 0.629 219 A CB -1.381 17.603 19.000 -0.028 0.000 0.826 219 A HN 0.188 nan 8.150 nan 0.000 0.447 220 P HA -0.134 nan 4.420 nan 0.000 0.215 220 P C 1.731 179.002 177.300 -0.048 0.000 1.157 220 P CA 0.997 64.075 63.100 -0.037 0.000 0.868 220 P CB -0.133 31.547 31.700 -0.032 0.000 0.788 221 L N -0.727 120.467 121.223 -0.047 0.000 2.017 221 L HA -0.133 4.140 4.340 -0.112 0.000 0.208 221 L C 2.165 178.989 176.870 -0.078 0.000 1.073 221 L CA 1.848 56.648 54.840 -0.066 0.000 0.745 221 L CB -1.373 40.663 42.059 -0.039 0.000 0.894 221 L HN -0.140 nan 8.230 nan 0.000 0.432 222 L N -0.754 120.442 121.223 -0.045 0.000 2.275 222 L HA -0.115 4.158 4.340 -0.112 0.000 0.215 222 L C 2.501 179.343 176.870 -0.048 0.000 1.119 222 L CA 0.666 55.486 54.840 -0.034 0.000 0.790 222 L CB -0.714 41.337 42.059 -0.013 0.000 0.919 222 L HN 0.349 nan 8.230 nan 0.000 0.443 223 E N 0.223 120.390 120.200 -0.054 0.000 2.150 223 E HA -0.140 4.143 4.350 -0.112 0.000 0.193 223 E C 2.066 178.623 176.600 -0.073 0.000 0.985 223 E CA 1.477 57.844 56.400 -0.056 0.000 0.814 223 E CB 0.112 29.784 29.700 -0.047 0.000 0.752 223 E HN 0.481 nan 8.360 nan 0.000 0.466 224 V N -1.694 118.164 119.914 -0.094 0.000 3.649 224 V HA 0.120 4.173 4.120 -0.112 0.000 0.275 224 V C 0.898 176.916 176.094 -0.126 0.000 1.281 224 V CA -0.084 62.151 62.300 -0.108 0.000 1.143 224 V CB -0.182 31.571 31.823 -0.117 0.000 0.892 224 V HN -0.073 nan 8.190 nan 0.000 0.441 225 M N 1.336 120.865 119.600 -0.117 0.000 2.250 225 M HA 0.327 4.740 4.480 -0.112 0.000 0.344 225 M C 0.937 177.161 176.300 -0.126 0.000 1.150 225 M CA -0.010 55.234 55.300 -0.094 0.000 1.147 225 M CB 0.820 33.399 32.600 -0.034 0.000 1.498 225 M HN 0.193 nan 8.290 nan 0.000 0.461 226 D N 1.567 121.870 120.400 -0.162 0.000 2.144 226 D HA -0.109 4.464 4.640 -0.112 0.000 0.199 226 D C -0.312 175.572 176.300 -0.694 0.000 0.984 226 D CA 1.808 55.555 54.000 -0.422 0.000 0.834 226 D CB 0.038 40.581 40.800 -0.428 0.000 0.955 226 D HN 0.499 nan 8.370 nan 0.000 0.465 227 Y N -0.910 119.397 120.300 0.011 0.000 2.406 227 Y HA 0.593 5.075 4.550 -0.113 0.000 0.340 227 Y C -0.260 175.648 175.900 0.014 0.000 0.975 227 Y CA -1.264 56.842 58.100 0.011 0.000 1.056 227 Y CB 2.246 40.714 38.460 0.013 0.000 1.210 227 Y HN -0.177 nan 8.280 nan 0.000 0.448 228 A N 2.279 125.184 122.820 0.142 0.000 2.455 228 A HA 0.874 5.127 4.320 -0.112 0.000 0.300 228 A C -1.379 176.246 177.584 0.068 0.000 1.040 228 A CA -0.727 51.359 52.037 0.082 0.000 0.697 228 A CB 1.162 20.182 19.000 0.033 0.000 1.265 228 A HN 0.991 nan 8.150 nan 0.000 0.407 229 V N 0.220 120.165 119.914 0.052 0.000 2.876 229 V HA 0.771 4.824 4.120 -0.112 0.000 0.312 229 V C -0.865 175.239 176.094 0.018 0.000 1.085 229 V CA -1.023 61.296 62.300 0.032 0.000 0.945 229 V CB 1.763 33.601 31.823 0.025 0.000 1.017 229 V HN 0.666 nan 8.190 nan 0.000 0.428 230 I N 4.695 125.270 120.570 0.008 0.000 2.342 230 I HA 0.523 4.626 4.170 -0.112 0.000 0.291 230 I C 0.261 176.374 176.117 -0.006 0.000 1.010 230 I CA -0.358 60.941 61.300 -0.001 0.000 1.308 230 I CB 1.329 39.327 38.000 -0.004 0.000 1.400 230 I HN 0.813 nan 8.210 nan 0.000 0.488 231 V N 4.460 124.367 119.914 -0.011 0.000 2.459 231 V HA 0.639 4.692 4.120 -0.112 0.000 0.295 231 V C -0.478 175.604 176.094 -0.020 0.000 1.029 231 V CA -0.761 61.528 62.300 -0.019 0.000 0.874 231 V CB 1.899 33.706 31.823 -0.027 0.000 0.985 231 V HN 0.853 nan 8.190 nan 0.000 0.438 232 K N 4.245 124.632 120.400 -0.021 0.000 2.376 232 K HA 0.673 4.926 4.320 -0.112 0.000 0.257 232 K C 0.363 176.949 176.600 -0.022 0.000 0.939 232 K CA -0.282 55.993 56.287 -0.019 0.000 0.809 232 K CB 1.585 34.076 32.500 -0.015 0.000 1.121 232 K HN 1.216 nan 8.250 nan 0.000 0.425 233 G N 3.798 112.585 108.800 -0.022 0.000 2.224 233 G HA2 0.015 3.908 3.960 -0.112 0.000 0.239 233 G HA3 0.015 3.908 3.960 -0.112 0.000 0.239 233 G C -0.207 174.684 174.900 -0.015 0.000 1.240 233 G CA -0.252 44.836 45.100 -0.021 0.000 0.896 233 G HN 0.643 nan 8.290 nan 0.000 0.496 234 L N 2.887 124.101 121.223 -0.015 0.000 2.452 234 L HA 0.513 4.787 4.340 -0.112 0.000 0.267 234 L C 0.309 177.177 176.870 -0.004 0.000 1.188 234 L CA -0.296 54.538 54.840 -0.010 0.000 0.821 234 L CB 0.710 42.763 42.059 -0.010 0.000 1.102 234 L HN 0.887 nan 8.230 nan 0.000 0.470 235 N N 0.000 118.699 118.700 -0.002 0.000 1.763 235 N HA 0.000 4.673 4.740 -0.112 0.000 0.220 235 N CA 0.000 53.050 53.050 0.001 0.000 0.885 235 N CB 0.000 38.489 38.487 0.003 0.000 1.341 235 N HN 0.000 nan 8.380 nan 0.000 0.667