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 1sdo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIVEVYSHL NGLEYIQVHL PHIWEEIQEI IVSIDAEACR TXXXXXXXXX DATA SEQUENCE XXILYSPVAL NEAFKEKLEA KGWKESRTNY YVTADPKLIR ETLSLEPEEQ DATA SEQUENCE KKVIEAAGKE ALKSYNQTDF VKDRVAIEVQ FGKYSFVAYD LFVKHMAFYV DATA SEQUENCE SDKIDVGVEI LPMKELSKEM SSGISYYEGE LYNVIRQGRG VPAVPLVLIG DATA SEQUENCE IAP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 R N 0.383 120.881 120.500 -0.003 0.000 2.795 2 R HA 0.836 5.175 4.340 -0.001 0.000 0.275 2 R C -1.670 174.627 176.300 -0.004 0.000 0.981 2 R CA -0.840 55.253 56.100 -0.012 0.000 0.917 2 R CB 1.681 31.970 30.300 -0.018 0.000 1.202 2 R HN 0.635 nan 8.270 nan 0.000 0.469 3 I N 2.748 123.309 120.570 -0.014 0.000 2.342 3 I HA 0.106 4.276 4.170 -0.001 0.000 0.291 3 I C 0.694 176.791 176.117 -0.033 0.000 1.010 3 I CA -0.477 60.815 61.300 -0.014 0.000 1.308 3 I CB 1.935 39.938 38.000 0.004 0.000 1.400 3 I HN 0.520 nan 8.210 nan 0.000 0.488 4 V N 4.296 124.165 119.914 -0.075 0.000 2.908 4 V HA 0.192 4.311 4.120 -0.001 0.000 0.240 4 V C 0.455 176.473 176.094 -0.127 0.000 1.117 4 V CA 0.792 63.039 62.300 -0.087 0.000 1.133 4 V CB -0.043 31.723 31.823 -0.094 0.000 0.857 4 V HN 0.642 nan 8.190 nan 0.000 0.478 5 E N -0.185 119.860 120.200 -0.259 0.000 2.340 5 E HA 0.657 5.006 4.350 -0.001 0.000 0.273 5 E C -1.585 174.896 176.600 -0.198 0.000 0.891 5 E CA -0.303 55.911 56.400 -0.309 0.000 0.757 5 E CB 3.150 32.419 29.700 -0.719 0.000 1.231 5 E HN -0.017 nan 8.360 nan 0.000 0.439 6 V N 2.433 122.370 119.914 0.039 0.000 2.686 6 V HA 0.308 4.427 4.120 -0.001 0.000 0.306 6 V C -1.477 174.776 176.094 0.266 0.000 1.065 6 V CA -0.889 61.508 62.300 0.162 0.000 0.894 6 V CB 1.812 33.728 31.823 0.155 0.000 1.004 6 V HN 0.626 nan 8.190 nan 0.000 0.424 7 Y N 3.138 123.534 120.300 0.159 0.000 2.331 7 Y HA 0.632 5.181 4.550 -0.002 0.000 0.334 7 Y C 0.138 176.050 175.900 0.021 0.000 0.960 7 Y CA -0.547 57.617 58.100 0.105 0.000 1.130 7 Y CB 2.117 40.652 38.460 0.125 0.000 1.164 7 Y HN 0.591 nan 8.280 nan 0.000 0.458 8 S N 6.303 121.648 115.700 -0.593 0.000 2.410 8 S HA 0.196 4.665 4.470 -0.001 0.000 0.304 8 S C -1.014 173.140 174.600 -0.743 0.000 1.095 8 S CA -0.465 57.425 58.200 -0.517 0.000 1.089 8 S CB -0.284 62.700 63.200 -0.361 0.000 0.968 8 S HN 0.831 nan 8.310 nan 0.000 0.480 9 H N 5.896 124.624 119.070 -0.570 0.000 2.552 9 H HA 0.281 4.836 4.556 -0.001 0.000 0.311 9 H C 0.533 175.702 175.328 -0.265 0.000 1.071 9 H CA -0.225 55.587 56.048 -0.393 0.000 1.307 9 H CB 0.301 29.959 29.762 -0.173 0.000 1.416 9 H HN 0.885 nan 8.280 nan 0.000 0.464 10 L N 4.863 125.712 121.223 -0.623 0.000 3.843 10 L HA -0.379 3.960 4.340 -0.001 0.000 0.411 10 L C 0.084 176.794 176.870 -0.268 0.000 1.205 10 L CA 0.505 55.074 54.840 -0.452 0.000 0.945 10 L CB -1.491 40.266 42.059 -0.503 0.000 1.929 10 L HN 0.888 nan 8.230 nan 0.000 0.934 11 N N -1.378 117.172 118.700 -0.250 0.000 2.725 11 N HA -0.204 4.535 4.740 -0.001 0.000 0.249 11 N C 1.329 176.762 175.510 -0.128 0.000 1.103 11 N CA 1.049 53.995 53.050 -0.174 0.000 0.707 11 N CB -1.196 37.227 38.487 -0.108 0.000 1.043 11 N HN 0.752 nan 8.380 nan 0.000 0.553 12 G N 0.318 109.014 108.800 -0.173 0.000 2.418 12 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 12 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 12 G C 1.595 176.429 174.900 -0.109 0.000 1.158 12 G CA 1.029 46.050 45.100 -0.132 0.000 0.771 12 G HN 0.353 nan 8.290 nan 0.000 0.545 13 L N 0.770 121.860 121.223 -0.222 0.000 2.017 13 L HA 0.019 4.358 4.340 -0.001 0.000 0.208 13 L C 2.595 179.308 176.870 -0.261 0.000 1.073 13 L CA 2.178 56.808 54.840 -0.350 0.000 0.745 13 L CB -0.709 41.052 42.059 -0.498 0.000 0.894 13 L HN 0.243 nan 8.230 nan 0.000 0.432 14 E N -1.567 118.528 120.200 -0.175 0.000 2.153 14 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 14 E C 1.990 178.549 176.600 -0.068 0.000 0.988 14 E CA 1.618 57.942 56.400 -0.126 0.000 0.811 14 E CB -0.552 29.089 29.700 -0.100 0.000 0.746 14 E HN 0.663 nan 8.360 nan 0.000 0.466 15 Y N 0.780 121.025 120.300 -0.092 0.000 2.145 15 Y HA -0.214 4.335 4.550 -0.002 0.000 0.286 15 Y C 1.820 177.745 175.900 0.042 0.000 1.145 15 Y CA 1.587 59.703 58.100 0.027 0.000 1.148 15 Y CB -0.043 38.449 38.460 0.054 0.000 0.981 15 Y HN -0.012 nan 8.280 nan 0.000 0.507 16 I N 0.136 120.801 120.570 0.157 0.000 2.226 16 I HA -0.343 3.826 4.170 -0.001 0.000 0.245 16 I C 2.300 178.395 176.117 -0.035 0.000 1.100 16 I CA 1.626 62.976 61.300 0.084 0.000 1.374 16 I CB -0.587 37.444 38.000 0.052 0.000 1.057 16 I HN 0.359 nan 8.210 nan 0.000 0.413 17 Q N 0.080 119.823 119.800 -0.094 0.000 2.170 17 Q HA -0.160 4.179 4.340 -0.001 0.000 0.203 17 Q C 2.356 178.289 176.000 -0.112 0.000 0.976 17 Q CA 1.373 57.136 55.803 -0.067 0.000 0.858 17 Q CB -0.062 28.621 28.738 -0.093 0.000 0.907 17 Q HN 0.410 nan 8.270 nan 0.000 0.433 18 V N -0.060 119.706 119.914 -0.248 0.000 2.331 18 V HA -0.173 3.946 4.120 -0.001 0.000 0.242 18 V C 1.853 177.692 176.094 -0.426 0.000 1.034 18 V CA 1.536 63.600 62.300 -0.394 0.000 1.027 18 V CB -0.412 31.018 31.823 -0.655 0.000 0.667 18 V HN 0.407 nan 8.190 nan 0.000 0.457 19 H N -0.521 118.398 119.070 -0.252 0.000 2.497 19 H HA 0.295 4.851 4.556 -0.001 0.000 0.282 19 H C 0.740 176.028 175.328 -0.068 0.000 1.003 19 H CA 0.795 56.711 56.048 -0.219 0.000 1.307 19 H CB 0.476 29.957 29.762 -0.469 0.000 1.437 19 H HN 0.297 nan 8.280 nan 0.000 0.544 20 L N 2.259 123.501 121.223 0.030 0.000 2.725 20 L HA 0.184 4.523 4.340 -0.001 0.000 0.270 20 L C -1.729 175.079 176.870 -0.103 0.000 1.422 20 L CA -1.107 53.712 54.840 -0.035 0.000 0.770 20 L CB 1.872 43.889 42.059 -0.070 0.000 1.081 20 L HN -0.067 nan 8.230 nan 0.000 0.527 21 P HA -0.245 nan 4.420 nan 0.000 0.216 21 P C 1.330 178.702 177.300 0.120 0.000 1.150 21 P CA 1.654 64.815 63.100 0.103 0.000 0.843 21 P CB -0.119 31.648 31.700 0.112 0.000 0.787 22 H N -0.621 118.518 119.070 0.115 0.000 2.421 22 H HA -0.044 4.511 4.556 -0.001 0.000 0.298 22 H C 1.907 177.331 175.328 0.160 0.000 1.087 22 H CA 0.708 56.820 56.048 0.107 0.000 1.330 22 H CB -1.065 28.739 29.762 0.071 0.000 1.388 22 H HN 0.074 nan 8.280 nan 0.000 0.526 23 I N 0.647 121.037 120.570 -0.301 0.000 2.202 23 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 23 I C 2.656 178.928 176.117 0.258 0.000 1.091 23 I CA 0.864 62.189 61.300 0.040 0.000 1.368 23 I CB -1.397 36.621 38.000 0.030 0.000 1.058 23 I HN 0.426 nan 8.210 nan 0.000 0.410 24 W N 2.256 123.560 121.300 0.007 0.000 2.358 24 W HA -0.216 4.443 4.660 -0.001 0.000 0.303 24 W C 2.250 178.790 176.519 0.035 0.000 1.208 24 W CA 0.895 58.255 57.345 0.025 0.000 1.274 24 W CB 0.197 29.662 29.460 0.008 0.000 1.138 24 W HN 0.129 nan 8.180 nan 0.000 0.515 25 E N 0.522 120.716 120.200 -0.011 0.000 2.051 25 E HA -0.276 4.073 4.350 -0.001 0.000 0.192 25 E C 1.785 178.318 176.600 -0.112 0.000 0.991 25 E CA 1.740 58.054 56.400 -0.143 0.000 0.799 25 E CB -0.777 28.916 29.700 -0.011 0.000 0.748 25 E HN 0.542 nan 8.360 nan 0.000 0.449 26 E N 0.584 120.800 120.200 0.027 0.000 2.051 26 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 26 E C 2.272 178.883 176.600 0.018 0.000 0.991 26 E CA 0.793 57.238 56.400 0.075 0.000 0.799 26 E CB -0.103 29.733 29.700 0.225 0.000 0.748 26 E HN 0.169 nan 8.360 nan 0.000 0.449 27 I N 0.842 121.425 120.570 0.021 0.000 2.208 27 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 27 I C 2.600 178.617 176.117 -0.165 0.000 1.097 27 I CA 1.402 62.670 61.300 -0.052 0.000 1.363 27 I CB -0.305 37.735 38.000 0.066 0.000 1.051 27 I HN 0.256 nan 8.210 nan 0.000 0.413 28 Q N 0.394 119.980 119.800 -0.357 0.000 2.084 28 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 28 Q C 2.096 177.964 176.000 -0.220 0.000 0.978 28 Q CA 1.532 57.093 55.803 -0.403 0.000 0.844 28 Q CB -0.086 28.269 28.738 -0.638 0.000 0.898 28 Q HN 0.570 nan 8.270 nan 0.000 0.426 29 E N 0.504 120.602 120.200 -0.170 0.000 2.106 29 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 29 E C 2.000 178.539 176.600 -0.102 0.000 0.984 29 E CA 0.791 57.123 56.400 -0.112 0.000 0.806 29 E CB -0.089 29.567 29.700 -0.074 0.000 0.750 29 E HN 0.360 nan 8.360 nan 0.000 0.458 30 I N 1.203 121.715 120.570 -0.096 0.000 2.179 30 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 30 I C 2.430 178.439 176.117 -0.180 0.000 1.088 30 I CA 1.160 62.386 61.300 -0.124 0.000 1.357 30 I CB -0.252 37.682 38.000 -0.109 0.000 1.051 30 I HN 0.103 nan 8.210 nan 0.000 0.409 31 I N 0.089 120.595 120.570 -0.106 0.000 2.163 31 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 31 I C 2.520 178.568 176.117 -0.114 0.000 1.085 31 I CA 1.315 62.575 61.300 -0.066 0.000 1.347 31 I CB -0.377 37.646 38.000 0.039 0.000 1.044 31 I HN 0.034 nan 8.210 nan 0.000 0.408 32 V N 0.893 120.744 119.914 -0.104 0.000 2.392 32 V HA -0.286 3.833 4.120 -0.001 0.000 0.249 32 V C 2.609 178.640 176.094 -0.106 0.000 1.059 32 V CA 2.246 64.490 62.300 -0.092 0.000 1.051 32 V CB -0.931 30.840 31.823 -0.086 0.000 0.658 32 V HN 0.630 nan 8.190 nan 0.000 0.455 33 S N -0.457 115.166 115.700 -0.129 0.000 2.447 33 S HA 0.004 4.473 4.470 -0.001 0.000 0.233 33 S C 0.937 175.437 174.600 -0.167 0.000 1.006 33 S CA 0.287 58.409 58.200 -0.129 0.000 0.957 33 S CB -0.526 62.601 63.200 -0.122 0.000 0.773 33 S HN 0.346 nan 8.310 nan 0.000 0.507 34 I N 3.572 123.992 120.570 -0.251 0.000 2.598 34 I HA 0.160 4.330 4.170 -0.001 0.000 0.284 34 I C 0.234 176.255 176.117 -0.160 0.000 1.140 34 I CA -0.023 61.097 61.300 -0.300 0.000 1.420 34 I CB -0.070 37.602 38.000 -0.547 0.000 1.387 34 I HN 0.231 nan 8.210 nan 0.000 0.553 35 D N 6.298 126.628 120.400 -0.116 0.000 2.468 35 D HA 0.324 4.963 4.640 -0.001 0.000 0.218 35 D C 0.955 177.245 176.300 -0.017 0.000 1.155 35 D CA -0.243 53.725 54.000 -0.053 0.000 0.924 35 D CB 1.178 41.953 40.800 -0.042 0.000 1.029 35 D HN 0.623 nan 8.370 nan 0.000 0.515 36 A N 3.981 126.808 122.820 0.011 0.000 1.972 36 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 36 A C 1.873 179.585 177.584 0.214 0.000 1.169 36 A CA 1.196 53.288 52.037 0.091 0.000 0.635 36 A CB -0.251 18.768 19.000 0.033 0.000 0.810 36 A HN 0.639 nan 8.150 nan 0.000 0.446 37 E N 0.001 120.283 120.200 0.136 0.000 2.058 37 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 37 E C 2.125 178.739 176.600 0.023 0.000 0.997 37 E CA 1.153 57.602 56.400 0.082 0.000 0.801 37 E CB -0.348 29.373 29.700 0.036 0.000 0.746 37 E HN 0.619 nan 8.360 nan 0.000 0.450 38 A N 0.344 123.174 122.820 0.016 0.000 2.225 38 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 38 A C 1.908 179.491 177.584 -0.002 0.000 1.164 38 A CA 0.754 52.788 52.037 -0.004 0.000 0.710 38 A CB -0.371 18.623 19.000 -0.010 0.000 0.780 38 A HN 0.353 nan 8.150 nan 0.000 0.473 39 C N -1.463 117.855 119.300 0.029 0.000 2.906 39 C HA 0.269 4.729 4.460 -0.001 0.000 0.274 39 C C 1.571 176.565 174.990 0.006 0.000 1.257 39 C CA -0.439 58.600 59.018 0.035 0.000 1.695 39 C CB -1.301 26.478 27.740 0.065 0.000 1.958 39 C HN 0.593 nan 8.230 nan 0.000 0.619 40 R N 1.963 122.407 120.500 -0.093 0.000 4.624 40 R HA 0.064 4.403 4.340 -0.001 0.000 0.214 40 R C 0.624 176.809 176.300 -0.192 0.000 2.026 40 R CA 0.191 56.101 56.100 -0.317 0.000 1.676 40 R CB -0.365 29.656 30.300 -0.465 0.000 1.291 40 R HN 0.450 nan 8.270 nan 0.000 0.739 54 L N 1.682 122.810 121.223 -0.157 0.000 2.475 54 L HA 0.482 4.821 4.340 -0.001 0.000 0.253 54 L C -0.425 176.309 176.870 -0.228 0.000 1.198 54 L CA -0.515 54.255 54.840 -0.117 0.000 0.814 54 L CB 0.485 42.536 42.059 -0.013 0.000 1.134 54 L HN 0.291 nan 8.230 nan 0.000 0.478 55 Y N -0.392 119.891 120.300 -0.029 0.000 2.361 55 Y HA 0.214 4.763 4.550 -0.002 0.000 0.332 55 Y C 0.515 176.373 175.900 -0.069 0.000 1.101 55 Y CA -0.249 57.817 58.100 -0.057 0.000 1.137 55 Y CB 1.771 40.185 38.460 -0.076 0.000 1.207 55 Y HN 0.404 nan 8.280 nan 0.000 0.463 56 S N 4.075 119.807 115.700 0.052 0.000 2.452 56 S HA 0.277 4.746 4.470 -0.001 0.000 0.284 56 S C -1.973 172.596 174.600 -0.052 0.000 1.171 56 S CA -1.559 56.642 58.200 0.002 0.000 1.064 56 S CB 0.913 64.107 63.200 -0.009 0.000 0.967 56 S HN 0.430 nan 8.310 nan 0.000 0.484 57 P HA -0.068 nan 4.420 nan 0.000 0.218 57 P C 1.401 178.688 177.300 -0.021 0.000 1.149 57 P CA 0.591 63.650 63.100 -0.068 0.000 0.817 57 P CB 0.082 31.816 31.700 0.056 0.000 0.785 58 V N 0.203 120.119 119.914 0.003 0.000 2.307 58 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 58 V C 2.473 178.582 176.094 0.025 0.000 1.045 58 V CA 2.189 64.503 62.300 0.023 0.000 1.024 58 V CB -1.763 30.070 31.823 0.016 0.000 0.651 58 V HN 0.090 nan 8.190 nan 0.000 0.449 59 A N -0.062 122.758 122.820 0.001 0.000 1.877 59 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 59 A C 2.233 179.822 177.584 0.008 0.000 1.186 59 A CA 1.821 53.861 52.037 0.005 0.000 0.620 59 A CB -0.585 18.413 19.000 -0.004 0.000 0.822 59 A HN 0.489 nan 8.150 nan 0.000 0.443 60 L N -0.274 120.915 121.223 -0.058 0.000 2.046 60 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 60 L C 2.393 179.372 176.870 0.183 0.000 1.077 60 L CA 1.255 56.052 54.840 -0.071 0.000 0.747 60 L CB -0.582 41.115 42.059 -0.603 0.000 0.896 60 L HN 0.406 nan 8.230 nan 0.000 0.432 61 N N -0.143 118.661 118.700 0.173 0.000 2.188 61 N HA -0.175 4.564 4.740 -0.001 0.000 0.184 61 N C 1.748 177.413 175.510 0.259 0.000 1.018 61 N CA 1.152 54.378 53.050 0.294 0.000 0.858 61 N CB 0.016 38.642 38.487 0.232 0.000 0.989 61 N HN 0.449 nan 8.380 nan 0.000 0.426 62 E N 0.682 120.980 120.200 0.163 0.000 2.072 62 E HA -0.070 4.279 4.350 -0.001 0.000 0.191 62 E C 1.956 178.628 176.600 0.120 0.000 0.985 62 E CA 0.889 57.367 56.400 0.131 0.000 0.801 62 E CB -0.018 29.729 29.700 0.077 0.000 0.750 62 E HN 0.312 nan 8.360 nan 0.000 0.452 63 A N 0.667 123.541 122.820 0.091 0.000 1.877 63 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 63 A C 1.905 179.470 177.584 -0.032 0.000 1.186 63 A CA 1.174 53.212 52.037 0.002 0.000 0.620 63 A CB -0.770 18.192 19.000 -0.063 0.000 0.822 63 A HN 0.186 nan 8.150 nan 0.000 0.443 64 F N 0.026 119.984 119.950 0.013 0.000 2.146 64 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 64 F C 2.332 178.066 175.800 -0.109 0.000 1.096 64 F CA 1.937 59.900 58.000 -0.062 0.000 1.275 64 F CB -0.084 38.892 39.000 -0.039 0.000 1.008 64 F HN 0.182 nan 8.300 nan 0.000 0.480 65 K N 0.687 121.236 120.400 0.248 0.000 2.044 65 K HA -0.294 4.026 4.320 -0.001 0.000 0.210 65 K C 2.153 178.877 176.600 0.206 0.000 1.049 65 K CA 2.045 58.535 56.287 0.338 0.000 0.927 65 K CB -0.335 32.398 32.500 0.387 0.000 0.713 65 K HN 0.349 nan 8.250 nan 0.000 0.443 66 E N 0.361 120.637 120.200 0.126 0.000 2.058 66 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 66 E C 1.832 178.464 176.600 0.054 0.000 0.997 66 E CA 1.476 57.926 56.400 0.084 0.000 0.801 66 E CB 0.087 29.814 29.700 0.045 0.000 0.746 66 E HN 0.077 nan 8.360 nan 0.000 0.450 67 K N 0.364 120.760 120.400 -0.007 0.000 2.057 67 K HA -0.042 4.277 4.320 -0.001 0.000 0.206 67 K C 2.070 178.674 176.600 0.006 0.000 1.050 67 K CA 0.920 57.186 56.287 -0.035 0.000 0.935 67 K CB -0.253 32.165 32.500 -0.138 0.000 0.715 67 K HN 0.175 nan 8.250 nan 0.000 0.439 68 L N 0.282 121.473 121.223 -0.052 0.000 2.027 68 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 68 L C 2.061 179.098 176.870 0.278 0.000 1.074 68 L CA 1.434 56.241 54.840 -0.055 0.000 0.745 68 L CB -0.305 41.368 42.059 -0.643 0.000 0.898 68 L HN 0.232 nan 8.230 nan 0.000 0.433 69 E N -0.028 120.337 120.200 0.274 0.000 2.204 69 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 69 E C 2.230 178.951 176.600 0.201 0.000 0.989 69 E CA 0.896 57.474 56.400 0.297 0.000 0.824 69 E CB -0.126 29.740 29.700 0.276 0.000 0.756 69 E HN 0.481 nan 8.360 nan 0.000 0.477 70 A N 1.226 124.139 122.820 0.154 0.000 2.019 70 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 70 A C 1.659 179.317 177.584 0.123 0.000 1.164 70 A CA 1.111 53.214 52.037 0.110 0.000 0.644 70 A CB 0.042 19.086 19.000 0.074 0.000 0.805 70 A HN -0.071 nan 8.150 nan 0.000 0.449 71 K N -1.071 119.444 120.400 0.192 0.000 2.437 71 K HA 0.254 4.573 4.320 -0.001 0.000 0.205 71 K C 0.890 177.567 176.600 0.129 0.000 1.026 71 K CA 0.509 56.914 56.287 0.197 0.000 1.153 71 K CB -0.177 32.506 32.500 0.305 0.000 0.863 71 K HN 0.714 nan 8.250 nan 0.000 0.502 72 G N 0.929 109.801 108.800 0.120 0.000 2.136 72 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.242 72 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.242 72 G C -0.569 174.313 174.900 -0.030 0.000 0.989 72 G CA -0.297 44.815 45.100 0.020 0.000 0.682 72 G HN 0.262 nan 8.290 nan 0.000 0.522 73 W N 1.338 122.722 121.300 0.141 0.000 2.345 73 W HA 0.657 5.316 4.660 -0.001 0.000 0.308 73 W C 0.784 177.446 176.519 0.239 0.000 1.273 73 W CA -0.324 57.141 57.345 0.199 0.000 1.243 73 W CB 0.749 30.346 29.460 0.228 0.000 1.260 73 W HN 0.054 nan 8.180 nan 0.000 0.509 74 K N 2.084 122.668 120.400 0.305 0.000 2.400 74 K HA 0.281 4.600 4.320 -0.001 0.000 0.246 74 K C -0.152 176.525 176.600 0.128 0.000 0.995 74 K CA -1.234 55.169 56.287 0.194 0.000 0.840 74 K CB 1.981 34.547 32.500 0.109 0.000 1.293 74 K HN 0.513 nan 8.250 nan 0.000 0.445 75 E N 0.463 120.696 120.200 0.055 0.000 2.418 75 E HA 0.126 4.475 4.350 -0.001 0.000 0.261 75 E C -0.726 175.911 176.600 0.061 0.000 1.070 75 E CA -0.289 56.117 56.400 0.010 0.000 0.931 75 E CB 1.227 30.922 29.700 -0.008 0.000 0.954 75 E HN 0.292 nan 8.360 nan 0.000 0.439 76 S N 1.136 116.888 115.700 0.086 0.000 2.546 76 S HA 0.496 4.965 4.470 -0.001 0.000 0.274 76 S C -1.307 173.532 174.600 0.397 0.000 1.121 76 S CA -0.968 57.360 58.200 0.214 0.000 0.887 76 S CB 1.501 64.820 63.200 0.199 0.000 1.094 76 S HN 0.622 nan 8.310 nan 0.000 0.474 77 R N 1.457 122.177 120.500 0.367 0.000 2.621 77 R HA 0.637 4.977 4.340 -0.001 0.000 0.284 77 R C -1.588 174.792 176.300 0.132 0.000 0.998 77 R CA -0.374 55.897 56.100 0.284 0.000 0.895 77 R CB 2.057 32.423 30.300 0.110 0.000 1.195 77 R HN 0.579 nan 8.270 nan 0.000 0.450 78 T N 2.655 117.169 114.554 -0.066 0.000 2.841 78 T HA 0.471 4.820 4.350 -0.001 0.000 0.285 78 T C -1.198 173.517 174.700 0.025 0.000 0.991 78 T CA -0.774 61.245 62.100 -0.135 0.000 0.966 78 T CB 0.680 69.251 68.868 -0.493 0.000 0.962 78 T HN 0.617 nan 8.240 nan 0.000 0.438 79 N N 3.425 122.151 118.700 0.043 0.000 2.430 79 N HA 0.629 5.368 4.740 -0.001 0.000 0.298 79 N C -1.184 174.378 175.510 0.087 0.000 1.130 79 N CA -0.303 52.738 53.050 -0.015 0.000 0.894 79 N CB 1.893 40.334 38.487 -0.077 0.000 1.209 79 N HN 0.779 nan 8.380 nan 0.000 0.503 80 Y N -1.828 118.384 120.300 -0.148 0.000 2.713 80 Y HA 0.503 5.053 4.550 -0.001 0.000 0.335 80 Y C -1.950 173.804 175.900 -0.244 0.000 1.222 80 Y CA -1.293 56.741 58.100 -0.109 0.000 1.061 80 Y CB 0.846 39.276 38.460 -0.049 0.000 1.314 80 Y HN 0.305 nan 8.280 nan 0.000 0.453 81 Y N 2.001 122.411 120.300 0.183 0.000 2.328 81 Y HA 0.575 5.124 4.550 -0.001 0.000 0.336 81 Y C 0.279 176.266 175.900 0.146 0.000 0.960 81 Y CA -1.049 57.107 58.100 0.093 0.000 1.134 81 Y CB 1.984 40.478 38.460 0.057 0.000 1.166 81 Y HN 0.702 nan 8.280 nan 0.000 0.464 82 V N 0.363 120.412 119.914 0.226 0.000 3.109 82 V HA 0.915 5.034 4.120 -0.001 0.000 0.317 82 V C -0.190 175.989 176.094 0.142 0.000 1.074 82 V CA -0.285 62.128 62.300 0.188 0.000 1.033 82 V CB 1.750 33.666 31.823 0.155 0.000 1.111 82 V HN 0.770 nan 8.190 nan 0.000 0.458 83 T N -0.026 114.589 114.554 0.101 0.000 2.786 83 T HA 0.639 4.989 4.350 -0.001 0.000 0.316 83 T C 0.521 175.252 174.700 0.052 0.000 1.503 83 T CA 0.187 62.331 62.100 0.073 0.000 1.019 83 T CB 1.465 70.372 68.868 0.065 0.000 1.415 83 T HN 1.473 nan 8.240 nan 0.000 0.496 84 A N 0.988 123.831 122.820 0.038 0.000 2.119 84 A HA 0.211 4.531 4.320 -0.001 0.000 0.216 84 A C 0.881 178.479 177.584 0.023 0.000 1.152 84 A CA 0.599 52.653 52.037 0.028 0.000 0.708 84 A CB -0.289 18.724 19.000 0.022 0.000 0.805 84 A HN 0.733 nan 8.150 nan 0.000 0.460 85 D N -0.026 120.388 120.400 0.024 0.000 2.336 85 D HA 0.217 4.856 4.640 -0.001 0.000 0.249 85 D C -1.779 174.532 176.300 0.018 0.000 1.213 85 D CA -1.773 52.238 54.000 0.018 0.000 0.870 85 D CB 1.249 42.058 40.800 0.015 0.000 1.076 85 D HN 0.024 nan 8.370 nan 0.000 0.483 86 P HA -0.157 nan 4.420 nan 0.000 0.215 86 P C 1.303 178.609 177.300 0.010 0.000 1.153 86 P CA 1.235 64.341 63.100 0.011 0.000 0.853 86 P CB 0.312 32.016 31.700 0.008 0.000 0.788 87 K N -0.021 120.384 120.400 0.008 0.000 2.026 87 K HA -0.111 4.208 4.320 -0.001 0.000 0.208 87 K C 1.988 178.592 176.600 0.007 0.000 1.048 87 K CA 1.232 57.523 56.287 0.006 0.000 0.929 87 K CB -0.636 31.866 32.500 0.004 0.000 0.713 87 K HN 0.066 nan 8.250 nan 0.000 0.439 88 L N 0.884 122.114 121.223 0.010 0.000 2.141 88 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 88 L C 2.373 179.255 176.870 0.019 0.000 1.094 88 L CA 0.802 55.649 54.840 0.013 0.000 0.763 88 L CB -0.297 41.771 42.059 0.015 0.000 0.908 88 L HN 0.247 nan 8.230 nan 0.000 0.437 89 I N -0.434 120.149 120.570 0.022 0.000 2.142 89 I HA -0.299 3.871 4.170 -0.001 0.000 0.240 89 I C 2.758 178.881 176.117 0.011 0.000 1.078 89 I CA 1.329 62.644 61.300 0.025 0.000 1.343 89 I CB -0.316 37.698 38.000 0.023 0.000 1.046 89 I HN 0.193 nan 8.210 nan 0.000 0.405 90 R N 0.662 121.165 120.500 0.006 0.000 2.127 90 R HA -0.178 4.161 4.340 -0.001 0.000 0.238 90 R C 1.998 178.297 176.300 -0.002 0.000 1.134 90 R CA 1.394 57.494 56.100 -0.000 0.000 0.975 90 R CB -0.195 30.105 30.300 0.000 0.000 0.865 90 R HN 0.511 nan 8.270 nan 0.000 0.447 91 E N -0.844 119.357 120.200 0.002 0.000 2.358 91 E HA -0.074 4.275 4.350 -0.001 0.000 0.195 91 E C 1.343 177.944 176.600 0.001 0.000 1.010 91 E CA 1.406 57.806 56.400 -0.000 0.000 0.856 91 E CB 0.294 29.994 29.700 0.000 0.000 0.795 91 E HN 0.421 nan 8.360 nan 0.000 0.504 92 T N -2.058 112.501 114.554 0.008 0.000 3.010 92 T HA 0.203 4.553 4.350 -0.001 0.000 0.257 92 T C 1.843 176.552 174.700 0.014 0.000 1.020 92 T CA -0.356 61.754 62.100 0.017 0.000 0.938 92 T CB -0.064 68.825 68.868 0.036 0.000 1.049 92 T HN -0.017 nan 8.240 nan 0.000 0.522 93 L N 1.423 122.643 121.223 -0.005 0.000 2.034 93 L HA -0.144 4.196 4.340 -0.001 0.000 0.217 93 L C 2.571 179.415 176.870 -0.043 0.000 1.077 93 L CA 1.635 56.455 54.840 -0.033 0.000 0.769 93 L CB -0.630 41.402 42.059 -0.045 0.000 0.890 93 L HN 0.318 nan 8.230 nan 0.000 0.435 94 S N -0.729 114.949 115.700 -0.037 0.000 2.593 94 S HA 0.217 4.686 4.470 -0.001 0.000 0.217 94 S C 0.715 175.302 174.600 -0.022 0.000 0.966 94 S CA -0.053 58.120 58.200 -0.044 0.000 0.914 94 S CB -0.105 63.065 63.200 -0.051 0.000 0.776 94 S HN 0.132 nan 8.310 nan 0.000 0.523 95 L N 1.608 122.831 121.223 -0.001 0.000 2.456 95 L HA 0.320 4.659 4.340 -0.001 0.000 0.257 95 L C 0.620 177.512 176.870 0.036 0.000 1.162 95 L CA -0.821 54.028 54.840 0.015 0.000 0.808 95 L CB 0.326 42.397 42.059 0.020 0.000 1.136 95 L HN 0.059 nan 8.230 nan 0.000 0.466 96 E N 1.292 121.515 120.200 0.038 0.000 2.390 96 E HA 0.071 4.420 4.350 -0.001 0.000 0.261 96 E C -1.649 175.011 176.600 0.101 0.000 1.076 96 E CA -1.750 54.684 56.400 0.057 0.000 0.905 96 E CB 0.498 30.223 29.700 0.043 0.000 0.984 96 E HN 0.302 nan 8.360 nan 0.000 0.427 97 P HA -0.218 nan 4.420 nan 0.000 0.216 97 P C 0.923 178.397 177.300 0.290 0.000 1.167 97 P CA 1.500 64.768 63.100 0.280 0.000 0.914 97 P CB 0.312 32.144 31.700 0.219 0.000 0.793 98 E N -0.712 119.585 120.200 0.163 0.000 2.153 98 E HA -0.211 4.138 4.350 -0.001 0.000 0.194 98 E C 1.972 178.553 176.600 -0.032 0.000 0.988 98 E CA 1.087 57.515 56.400 0.047 0.000 0.811 98 E CB -0.539 29.186 29.700 0.041 0.000 0.746 98 E HN 0.324 nan 8.360 nan 0.000 0.466 99 E N 1.141 121.345 120.200 0.006 0.000 2.152 99 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 99 E C 1.915 178.498 176.600 -0.028 0.000 0.983 99 E CA 0.933 57.325 56.400 -0.013 0.000 0.818 99 E CB 0.038 29.742 29.700 0.006 0.000 0.758 99 E HN 0.271 nan 8.360 nan 0.000 0.467 100 Q N 0.163 119.968 119.800 0.009 0.000 2.020 100 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 100 Q C 2.186 178.120 176.000 -0.109 0.000 0.982 100 Q CA 1.661 57.478 55.803 0.023 0.000 0.838 100 Q CB -0.236 28.608 28.738 0.177 0.000 0.899 100 Q HN 0.135 nan 8.270 nan 0.000 0.423 101 K N 1.343 121.519 120.400 -0.373 0.000 2.032 101 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 101 K C 2.123 178.551 176.600 -0.286 0.000 1.048 101 K CA 1.452 57.368 56.287 -0.619 0.000 0.927 101 K CB -0.014 31.765 32.500 -1.202 0.000 0.712 101 K HN -0.024 nan 8.250 nan 0.000 0.441 102 K N 0.262 120.543 120.400 -0.199 0.000 2.032 102 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 102 K C 1.887 178.439 176.600 -0.080 0.000 1.048 102 K CA 1.690 57.908 56.287 -0.115 0.000 0.927 102 K CB -0.025 32.428 32.500 -0.078 0.000 0.712 102 K HN 0.016 nan 8.250 nan 0.000 0.441 103 V N 1.452 121.327 119.914 -0.065 0.000 2.295 103 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 103 V C 2.280 178.352 176.094 -0.036 0.000 1.049 103 V CA 1.783 64.060 62.300 -0.039 0.000 1.024 103 V CB -0.342 31.467 31.823 -0.023 0.000 0.648 103 V HN 0.319 nan 8.190 nan 0.000 0.447 104 I N -0.087 120.456 120.570 -0.045 0.000 2.142 104 I HA -0.250 3.919 4.170 -0.001 0.000 0.240 104 I C 2.568 178.664 176.117 -0.035 0.000 1.078 104 I CA 1.780 63.063 61.300 -0.029 0.000 1.343 104 I CB -0.450 37.538 38.000 -0.020 0.000 1.046 104 I HN 0.360 nan 8.210 nan 0.000 0.405 105 E N 0.833 120.998 120.200 -0.059 0.000 2.153 105 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 105 E C 2.268 178.847 176.600 -0.035 0.000 0.988 105 E CA 1.118 57.489 56.400 -0.048 0.000 0.811 105 E CB -0.180 29.479 29.700 -0.067 0.000 0.746 105 E HN 0.524 nan 8.360 nan 0.000 0.466 106 A N 1.280 124.078 122.820 -0.037 0.000 2.067 106 A HA 0.005 4.324 4.320 -0.001 0.000 0.219 106 A C 2.205 179.778 177.584 -0.018 0.000 1.158 106 A CA 1.307 53.328 52.037 -0.027 0.000 0.661 106 A CB -0.204 18.780 19.000 -0.027 0.000 0.801 106 A HN 0.243 nan 8.150 nan 0.000 0.452 107 A N -1.632 121.178 122.820 -0.017 0.000 2.278 107 A HA 0.439 4.758 4.320 -0.001 0.000 0.212 107 A C 1.609 179.188 177.584 -0.008 0.000 1.213 107 A CA 0.982 53.013 52.037 -0.010 0.000 0.840 107 A CB -0.927 18.068 19.000 -0.007 0.000 0.866 107 A HN 1.805 nan 8.150 nan 0.000 0.489 108 G N -0.527 108.266 108.800 -0.011 0.000 2.147 108 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.244 108 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.244 108 G C -0.020 174.877 174.900 -0.004 0.000 1.005 108 G CA 0.505 45.600 45.100 -0.007 0.000 0.713 108 G HN 0.386 nan 8.290 nan 0.000 0.515 109 K N 0.124 120.521 120.400 -0.004 0.000 2.281 109 K HA 0.510 4.829 4.320 -0.001 0.000 0.242 109 K C 0.090 176.693 176.600 0.004 0.000 0.971 109 K CA -0.899 55.390 56.287 0.003 0.000 0.834 109 K CB 1.799 34.303 32.500 0.007 0.000 1.181 109 K HN 0.413 nan 8.250 nan 0.000 0.435 110 E N 0.891 121.100 120.200 0.014 0.000 2.289 110 E HA 0.360 4.710 4.350 -0.001 0.000 0.278 110 E C -1.083 175.543 176.600 0.042 0.000 1.032 110 E CA -0.464 55.950 56.400 0.023 0.000 0.854 110 E CB 0.943 30.660 29.700 0.027 0.000 1.046 110 E HN 0.561 nan 8.360 nan 0.000 0.409 111 A N 5.435 128.285 122.820 0.051 0.000 2.304 111 A HA 0.537 4.856 4.320 -0.001 0.000 0.323 111 A C -0.926 176.781 177.584 0.205 0.000 1.195 111 A CA -0.673 51.436 52.037 0.120 0.000 0.826 111 A CB 0.547 19.553 19.000 0.010 0.000 1.184 111 A HN 0.665 nan 8.150 nan 0.000 0.496 112 L N 2.665 124.024 121.223 0.226 0.000 2.356 112 L HA 0.388 4.727 4.340 -0.001 0.000 0.277 112 L C 0.040 176.936 176.870 0.042 0.000 0.996 112 L CA -0.652 54.270 54.840 0.136 0.000 0.822 112 L CB 1.967 44.065 42.059 0.065 0.000 1.256 112 L HN 0.690 nan 8.230 nan 0.000 0.413 113 K N 2.036 122.398 120.400 -0.063 0.000 2.412 113 K HA 0.375 4.695 4.320 -0.001 0.000 0.281 113 K C -0.215 176.206 176.600 -0.298 0.000 1.027 113 K CA 0.108 56.191 56.287 -0.341 0.000 0.989 113 K CB 1.268 33.620 32.500 -0.247 0.000 0.935 113 K HN 0.527 nan 8.250 nan 0.000 0.475 114 S N 1.690 117.097 115.700 -0.489 0.000 2.688 114 S HA 0.706 5.175 4.470 -0.001 0.000 0.275 114 S C -1.981 172.207 174.600 -0.687 0.000 1.175 114 S CA -0.770 57.099 58.200 -0.552 0.000 0.818 114 S CB 0.878 63.684 63.200 -0.656 0.000 1.157 114 S HN 0.609 nan 8.310 nan 0.000 0.482 115 Y N -0.420 119.464 120.300 -0.693 0.000 2.814 115 Y HA 0.701 5.250 4.550 -0.001 0.000 0.348 115 Y C -1.752 174.090 175.900 -0.096 0.000 1.245 115 Y CA -1.067 56.772 58.100 -0.436 0.000 1.086 115 Y CB 0.406 38.721 38.460 -0.242 0.000 1.373 115 Y HN 0.664 nan 8.280 nan 0.000 0.451 116 N N 0.470 119.258 118.700 0.147 0.000 2.242 116 N HA 0.523 5.262 4.740 -0.001 0.000 0.292 116 N C -2.124 173.636 175.510 0.416 0.000 1.125 116 N CA -0.943 52.214 53.050 0.178 0.000 0.783 116 N CB 2.609 41.174 38.487 0.131 0.000 1.558 116 N HN 0.678 nan 8.380 nan 0.000 0.472 117 Q N 0.652 120.747 119.800 0.492 0.000 2.359 117 Q HA 0.662 5.002 4.340 -0.001 0.000 0.274 117 Q C -1.730 174.477 176.000 0.346 0.000 1.074 117 Q CA -0.588 55.506 55.803 0.485 0.000 0.810 117 Q CB 2.238 31.189 28.738 0.355 0.000 1.342 117 Q HN 0.528 nan 8.270 nan 0.000 0.427 118 T N 1.163 115.826 114.554 0.181 0.000 2.916 118 T HA 0.244 4.593 4.350 -0.001 0.000 0.305 118 T C -0.470 174.130 174.700 -0.168 0.000 1.119 118 T CA -0.528 61.523 62.100 -0.082 0.000 1.008 118 T CB 1.223 69.887 68.868 -0.340 0.000 1.129 118 T HN 0.644 nan 8.240 nan 0.000 0.480 119 D N 1.695 121.888 120.400 -0.344 0.000 2.194 119 D HA 0.104 4.744 4.640 -0.001 0.000 0.204 119 D C 0.022 175.939 176.300 -0.638 0.000 0.964 119 D CA 1.215 54.828 54.000 -0.644 0.000 0.846 119 D CB 0.174 40.233 40.800 -1.235 0.000 0.962 119 D HN 0.510 nan 8.370 nan 0.000 0.490 120 F N 0.766 120.765 119.950 0.081 0.000 2.430 120 F HA 0.408 4.934 4.527 -0.001 0.000 0.362 120 F C -0.338 175.659 175.800 0.328 0.000 1.103 120 F CA -0.891 57.240 58.000 0.218 0.000 1.045 120 F CB 1.669 40.743 39.000 0.123 0.000 1.276 120 F HN -0.428 nan 8.300 nan 0.000 0.444 121 V N 3.250 123.451 119.914 0.478 0.000 2.709 121 V HA 0.629 4.748 4.120 -0.001 0.000 0.308 121 V C -0.694 175.494 176.094 0.156 0.000 1.062 121 V CA -1.028 61.474 62.300 0.337 0.000 0.901 121 V CB 2.449 34.336 31.823 0.107 0.000 1.003 121 V HN 0.665 nan 8.190 nan 0.000 0.425 122 K N 2.504 122.853 120.400 -0.085 0.000 2.570 122 K HA 0.302 4.621 4.320 -0.001 0.000 0.256 122 K C -1.049 175.376 176.600 -0.293 0.000 0.939 122 K CA -0.509 55.503 56.287 -0.459 0.000 0.833 122 K CB 1.660 33.338 32.500 -1.371 0.000 1.318 122 K HN 0.670 nan 8.250 nan 0.000 0.433 123 D N 3.655 123.971 120.400 -0.141 0.000 2.751 123 D HA -0.187 4.452 4.640 -0.001 0.000 0.233 123 D C -0.655 175.678 176.300 0.055 0.000 1.149 123 D CA 1.530 55.520 54.000 -0.016 0.000 0.682 123 D CB -0.486 40.325 40.800 0.018 0.000 1.068 123 D HN 0.831 nan 8.370 nan 0.000 0.429 124 R N -2.971 117.569 120.500 0.066 0.000 3.531 124 R HA -0.202 4.137 4.340 -0.001 0.000 0.280 124 R C -0.661 175.726 176.300 0.145 0.000 1.130 124 R CA 0.775 56.941 56.100 0.112 0.000 0.757 124 R CB -1.769 28.597 30.300 0.110 0.000 1.218 124 R HN 0.160 nan 8.270 nan 0.000 0.454 125 V N -0.006 120.017 119.914 0.182 0.000 2.577 125 V HA 0.752 4.871 4.120 -0.001 0.000 0.303 125 V C 0.117 176.431 176.094 0.367 0.000 1.042 125 V CA -0.473 61.987 62.300 0.266 0.000 0.872 125 V CB 1.959 34.009 31.823 0.379 0.000 0.998 125 V HN 0.302 nan 8.190 nan 0.000 0.423 126 A N 5.797 128.770 122.820 0.254 0.000 2.324 126 A HA 0.936 5.255 4.320 -0.001 0.000 0.330 126 A C -0.792 176.935 177.584 0.237 0.000 1.165 126 A CA -0.535 51.645 52.037 0.239 0.000 0.813 126 A CB 0.816 19.884 19.000 0.113 0.000 1.197 126 A HN 0.774 nan 8.150 nan 0.000 0.484 127 I N 1.897 122.582 120.570 0.192 0.000 2.466 127 I HA 0.323 4.492 4.170 -0.001 0.000 0.289 127 I C -0.629 175.578 176.117 0.151 0.000 1.026 127 I CA -0.433 60.898 61.300 0.051 0.000 1.078 127 I CB 1.962 39.779 38.000 -0.306 0.000 1.249 127 I HN 0.583 nan 8.210 nan 0.000 0.429 128 E N 6.037 126.298 120.200 0.100 0.000 2.158 128 E HA 0.397 4.746 4.350 -0.001 0.000 0.271 128 E C -1.043 175.520 176.600 -0.062 0.000 0.911 128 E CA -0.640 55.795 56.400 0.059 0.000 0.767 128 E CB 2.990 32.697 29.700 0.011 0.000 1.120 128 E HN 0.201 nan 8.360 nan 0.000 0.405 129 V N 4.079 123.948 119.914 -0.076 0.000 2.328 129 V HA 0.171 4.291 4.120 -0.001 0.000 0.278 129 V C -0.117 175.788 176.094 -0.316 0.000 1.021 129 V CA -0.653 61.446 62.300 -0.334 0.000 0.838 129 V CB 1.158 32.774 31.823 -0.344 0.000 0.999 129 V HN 0.441 nan 8.190 nan 0.000 0.447 130 Q N 4.483 123.986 119.800 -0.495 0.000 2.357 130 Q HA 0.489 4.828 4.340 -0.001 0.000 0.266 130 Q C -0.803 174.868 176.000 -0.549 0.000 1.021 130 Q CA -0.089 55.495 55.803 -0.365 0.000 0.784 130 Q CB 1.767 30.405 28.738 -0.167 0.000 1.243 130 Q HN 0.767 nan 8.270 nan 0.000 0.465 131 F N 0.309 120.246 119.950 -0.021 0.000 2.881 131 F HA 0.369 4.895 4.527 -0.001 0.000 0.343 131 F C 1.079 176.882 175.800 0.005 0.000 1.233 131 F CA -0.638 57.366 58.000 0.006 0.000 1.262 131 F CB 1.246 40.250 39.000 0.008 0.000 0.980 131 F HN 0.477 nan 8.300 nan 0.000 0.506 132 G N 0.238 109.094 108.800 0.092 0.000 2.671 132 G HA2 0.433 4.392 3.960 -0.001 0.000 0.275 132 G HA3 0.433 4.392 3.960 -0.001 0.000 0.275 132 G C -0.448 174.542 174.900 0.150 0.000 1.368 132 G CA -0.785 44.337 45.100 0.036 0.000 1.044 132 G HN 0.018 nan 8.290 nan 0.000 0.543 133 K N -0.734 119.797 120.400 0.217 0.000 2.219 133 K HA 0.111 4.430 4.320 -0.001 0.000 0.258 133 K C 1.352 178.064 176.600 0.186 0.000 1.008 133 K CA -0.166 56.251 56.287 0.217 0.000 0.928 133 K CB 0.640 33.231 32.500 0.151 0.000 0.983 133 K HN 0.604 nan 8.250 nan 0.000 0.484 134 Y N 0.113 120.506 120.300 0.156 0.000 2.219 134 Y HA -0.301 4.248 4.550 -0.002 0.000 0.283 134 Y C 1.817 177.729 175.900 0.021 0.000 1.191 134 Y CA 1.790 59.934 58.100 0.074 0.000 1.199 134 Y CB -0.951 37.534 38.460 0.041 0.000 0.972 134 Y HN 0.535 nan 8.280 nan 0.000 0.527 135 S N -1.183 114.278 115.700 -0.399 0.000 2.496 135 S HA -0.010 4.459 4.470 -0.001 0.000 0.224 135 S C 1.490 175.891 174.600 -0.331 0.000 0.996 135 S CA 0.240 58.237 58.200 -0.338 0.000 0.927 135 S CB -1.194 61.621 63.200 -0.643 0.000 0.774 135 S HN 0.409 nan 8.310 nan 0.000 0.524 136 F N 1.690 121.619 119.950 -0.035 0.000 2.259 136 F HA 0.101 4.627 4.527 -0.001 0.000 0.298 136 F C 2.426 178.275 175.800 0.082 0.000 1.088 136 F CA 0.479 58.495 58.000 0.026 0.000 1.358 136 F CB -0.454 38.534 39.000 -0.020 0.000 1.040 136 F HN 0.085 nan 8.300 nan 0.000 0.505 137 V N -0.056 119.973 119.914 0.192 0.000 2.358 137 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 137 V C 2.601 178.774 176.094 0.132 0.000 1.047 137 V CA 1.646 64.019 62.300 0.121 0.000 1.035 137 V CB -1.267 30.592 31.823 0.060 0.000 0.658 137 V HN 0.339 nan 8.190 nan 0.000 0.452 138 A N -0.740 122.180 122.820 0.166 0.000 1.908 138 A HA -0.308 4.011 4.320 -0.001 0.000 0.218 138 A C 2.178 179.933 177.584 0.286 0.000 1.181 138 A CA 2.321 54.519 52.037 0.268 0.000 0.627 138 A CB -0.850 18.262 19.000 0.187 0.000 0.818 138 A HN 0.627 nan 8.150 nan 0.000 0.445 139 Y N 0.964 121.316 120.300 0.086 0.000 2.181 139 Y HA -0.211 4.338 4.550 -0.002 0.000 0.288 139 Y C 2.003 177.942 175.900 0.066 0.000 1.146 139 Y CA 1.968 60.107 58.100 0.066 0.000 1.164 139 Y CB -0.176 38.283 38.460 -0.002 0.000 0.982 139 Y HN 0.360 nan 8.280 nan 0.000 0.515 140 D N 0.047 120.508 120.400 0.101 0.000 2.104 140 D HA -0.204 4.435 4.640 -0.001 0.000 0.194 140 D C 2.313 178.537 176.300 -0.128 0.000 0.994 140 D CA 1.809 55.773 54.000 -0.059 0.000 0.830 140 D CB -0.455 40.328 40.800 -0.029 0.000 0.959 140 D HN 0.380 nan 8.370 nan 0.000 0.452 141 L N -0.730 120.446 121.223 -0.078 0.000 2.005 141 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 141 L C 2.347 178.964 176.870 -0.422 0.000 1.072 141 L CA 1.011 55.702 54.840 -0.249 0.000 0.744 141 L CB -0.494 41.256 42.059 -0.515 0.000 0.895 141 L HN -0.020 nan 8.230 nan 0.000 0.433 142 F N -1.476 118.422 119.950 -0.088 0.000 2.664 142 F HA -0.011 4.515 4.527 -0.001 0.000 0.296 142 F C 1.936 177.637 175.800 -0.166 0.000 1.125 142 F CA 0.301 58.238 58.000 -0.105 0.000 1.444 142 F CB -0.129 38.818 39.000 -0.088 0.000 1.114 142 F HN -0.199 nan 8.300 nan 0.000 0.576 143 V N -1.123 118.682 119.914 -0.183 0.000 2.840 143 V HA -0.011 4.109 4.120 -0.001 0.000 0.234 143 V C 2.060 177.991 176.094 -0.272 0.000 1.159 143 V CA 0.403 62.499 62.300 -0.340 0.000 1.194 143 V CB -0.283 31.054 31.823 -0.810 0.000 0.971 143 V HN -0.029 nan 8.190 nan 0.000 0.494 144 K N -0.212 119.989 120.400 -0.332 0.000 1.978 144 K HA -0.173 4.147 4.320 -0.001 0.000 0.214 144 K C 2.263 178.943 176.600 0.133 0.000 1.049 144 K CA 1.896 58.151 56.287 -0.053 0.000 0.939 144 K CB -0.387 32.058 32.500 -0.092 0.000 0.721 144 K HN 0.456 nan 8.250 nan 0.000 0.441 145 H N 0.183 119.294 119.070 0.068 0.000 2.352 145 H HA -0.095 4.460 4.556 -0.001 0.000 0.299 145 H C 2.186 177.578 175.328 0.105 0.000 1.097 145 H CA 1.308 57.400 56.048 0.074 0.000 1.311 145 H CB -0.070 29.650 29.762 -0.071 0.000 1.377 145 H HN 0.176 nan 8.280 nan 0.000 0.504 146 M N 0.044 119.726 119.600 0.136 0.000 2.159 146 M HA -0.080 4.399 4.480 -0.001 0.000 0.263 146 M C 2.610 178.973 176.300 0.105 0.000 1.063 146 M CA 1.097 56.464 55.300 0.111 0.000 1.110 146 M CB -0.996 31.624 32.600 0.032 0.000 1.374 146 M HN 0.230 nan 8.290 nan 0.000 0.411 147 A N -0.323 122.508 122.820 0.017 0.000 1.877 147 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 147 A C 1.981 179.501 177.584 -0.106 0.000 1.186 147 A CA 1.527 53.477 52.037 -0.145 0.000 0.620 147 A CB -1.088 17.784 19.000 -0.213 0.000 0.822 147 A HN 0.391 nan 8.150 nan 0.000 0.443 148 F N -2.057 117.936 119.950 0.070 0.000 2.234 148 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 148 F C 2.180 178.051 175.800 0.119 0.000 1.087 148 F CA 1.514 59.575 58.000 0.102 0.000 1.340 148 F CB -0.563 38.517 39.000 0.133 0.000 1.031 148 F HN 0.434 nan 8.300 nan 0.000 0.500 149 Y N 0.359 120.757 120.300 0.162 0.000 2.133 149 Y HA -0.172 4.377 4.550 -0.001 0.000 0.287 149 Y C 2.293 178.200 175.900 0.012 0.000 1.134 149 Y CA 1.392 59.533 58.100 0.068 0.000 1.133 149 Y CB -0.764 37.715 38.460 0.032 0.000 0.987 149 Y HN -0.162 nan 8.280 nan 0.000 0.502 150 V N -0.594 119.299 119.914 -0.035 0.000 2.490 150 V HA -0.239 3.880 4.120 -0.001 0.000 0.250 150 V C 2.072 178.073 176.094 -0.155 0.000 1.061 150 V CA 2.088 64.288 62.300 -0.166 0.000 1.064 150 V CB -0.743 31.027 31.823 -0.089 0.000 0.670 150 V HN 0.373 nan 8.190 nan 0.000 0.461 151 S N -0.963 114.674 115.700 -0.105 0.000 2.650 151 S HA 0.013 4.482 4.470 -0.001 0.000 0.219 151 S C 0.842 175.415 174.600 -0.044 0.000 0.960 151 S CA 0.565 58.718 58.200 -0.079 0.000 0.925 151 S CB -0.457 62.688 63.200 -0.091 0.000 0.775 151 S HN 0.756 nan 8.310 nan 0.000 0.525 152 D N 0.533 120.890 120.400 -0.072 0.000 2.835 152 D HA -0.125 4.514 4.640 -0.001 0.000 0.230 152 D C 0.751 177.071 176.300 0.035 0.000 1.130 152 D CA 0.673 54.640 54.000 -0.054 0.000 0.738 152 D CB -0.695 40.069 40.800 -0.059 0.000 1.090 152 D HN 0.197 nan 8.370 nan 0.000 0.433 153 K N -0.352 120.117 120.400 0.114 0.000 2.335 153 K HA 0.304 4.623 4.320 -0.001 0.000 0.195 153 K C 1.361 178.082 176.600 0.202 0.000 1.058 153 K CA 0.584 56.988 56.287 0.195 0.000 0.988 153 K CB 0.693 33.410 32.500 0.362 0.000 0.880 153 K HN 0.655 nan 8.250 nan 0.000 0.513 154 I N -2.785 117.915 120.570 0.217 0.000 2.969 154 I HA 0.409 4.578 4.170 -0.001 0.000 0.307 154 I C -0.585 175.649 176.117 0.195 0.000 1.149 154 I CA -0.713 60.704 61.300 0.195 0.000 1.008 154 I CB 2.430 40.559 38.000 0.215 0.000 1.232 154 I HN -0.300 nan 8.210 nan 0.000 0.435 155 D N 2.273 122.741 120.400 0.112 0.000 2.454 155 D HA 0.274 4.913 4.640 -0.001 0.000 0.214 155 D C 0.058 176.273 176.300 -0.141 0.000 1.088 155 D CA 0.835 54.840 54.000 0.008 0.000 0.855 155 D CB 1.774 42.477 40.800 -0.162 0.000 1.025 155 D HN 0.326 nan 8.370 nan 0.000 0.502 156 V N -0.078 119.785 119.914 -0.085 0.000 3.048 156 V HA 0.658 4.777 4.120 -0.001 0.000 0.303 156 V C -0.003 176.020 176.094 -0.118 0.000 1.214 156 V CA -1.139 61.066 62.300 -0.157 0.000 0.984 156 V CB 2.279 34.028 31.823 -0.123 0.000 1.054 156 V HN 0.056 nan 8.190 nan 0.000 0.430 157 G N 1.038 109.666 108.800 -0.286 0.000 2.453 157 G HA2 0.731 4.690 3.960 -0.001 0.000 0.323 157 G HA3 0.731 4.690 3.960 -0.001 0.000 0.323 157 G C -1.540 173.113 174.900 -0.412 0.000 1.198 157 G CA -0.719 44.073 45.100 -0.514 0.000 0.959 157 G HN 0.629 nan 8.290 nan 0.000 0.482 158 V N 0.516 120.278 119.914 -0.254 0.000 2.656 158 V HA 0.557 4.676 4.120 -0.001 0.000 0.307 158 V C -0.817 175.260 176.094 -0.029 0.000 1.051 158 V CA -0.781 61.450 62.300 -0.115 0.000 0.893 158 V CB 1.900 33.696 31.823 -0.045 0.000 0.999 158 V HN 0.818 nan 8.190 nan 0.000 0.426 159 E N 3.599 123.782 120.200 -0.028 0.000 2.185 159 E HA 0.583 4.932 4.350 -0.001 0.000 0.261 159 E C -1.295 175.276 176.600 -0.048 0.000 0.879 159 E CA -0.264 56.133 56.400 -0.005 0.000 0.756 159 E CB 1.397 31.097 29.700 0.001 0.000 1.152 159 E HN 0.616 nan 8.360 nan 0.000 0.416 160 I N 6.112 126.597 120.570 -0.143 0.000 2.312 160 I HA 0.346 4.515 4.170 -0.001 0.000 0.290 160 I C -0.564 175.364 176.117 -0.315 0.000 1.008 160 I CA -0.495 60.679 61.300 -0.210 0.000 1.226 160 I CB 0.523 38.307 38.000 -0.360 0.000 1.371 160 I HN 0.394 nan 8.210 nan 0.000 0.468 161 L N 8.105 129.228 121.223 -0.166 0.000 2.371 161 L HA 0.631 4.970 4.340 -0.001 0.000 0.262 161 L C -2.559 174.292 176.870 -0.031 0.000 1.006 161 L CA -1.989 52.750 54.840 -0.168 0.000 0.818 161 L CB 2.544 44.603 42.059 -0.001 0.000 1.354 161 L HN 0.319 nan 8.230 nan 0.000 0.415 162 P HA 0.200 nan 4.420 nan 0.000 0.284 162 P C -0.946 176.476 177.300 0.203 0.000 1.253 162 P CA -0.501 62.707 63.100 0.180 0.000 0.800 162 P CB 1.072 32.960 31.700 0.313 0.000 0.961 163 M N 2.425 122.114 119.600 0.149 0.000 2.198 163 M HA 0.063 4.543 4.480 -0.001 0.000 0.315 163 M C 1.782 178.177 176.300 0.159 0.000 1.134 163 M CA 0.017 55.419 55.300 0.170 0.000 1.171 163 M CB -0.074 32.562 32.600 0.060 0.000 1.413 163 M HN 0.354 nan 8.290 nan 0.000 0.467 164 K N 1.768 122.247 120.400 0.132 0.000 2.103 164 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 164 K C 1.615 178.178 176.600 -0.062 0.000 1.048 164 K CA 2.192 58.417 56.287 -0.104 0.000 0.930 164 K CB -0.189 32.138 32.500 -0.289 0.000 0.716 164 K HN 0.701 nan 8.250 nan 0.000 0.444 165 E N -0.184 120.007 120.200 -0.015 0.000 2.267 165 E HA -0.212 4.137 4.350 -0.001 0.000 0.197 165 E C 1.806 178.406 176.600 -0.000 0.000 0.998 165 E CA 1.310 57.704 56.400 -0.010 0.000 0.830 165 E CB -0.251 29.447 29.700 -0.002 0.000 0.751 165 E HN 0.342 nan 8.360 nan 0.000 0.491 166 L N 1.221 122.447 121.223 0.004 0.000 2.286 166 L HA 0.067 4.406 4.340 -0.001 0.000 0.203 166 L C 2.324 179.216 176.870 0.036 0.000 1.068 166 L CA 1.681 56.506 54.840 -0.025 0.000 0.811 166 L CB -0.304 41.724 42.059 -0.051 0.000 0.989 166 L HN 0.225 nan 8.230 nan 0.000 0.467 167 S N 0.391 116.139 115.700 0.081 0.000 2.419 167 S HA -0.249 4.220 4.470 -0.001 0.000 0.233 167 S C 1.891 176.534 174.600 0.071 0.000 1.016 167 S CA 1.252 59.524 58.200 0.119 0.000 0.974 167 S CB -0.838 62.470 63.200 0.180 0.000 0.786 167 S HN 0.715 nan 8.310 nan 0.000 0.492 168 K N 0.654 121.064 120.400 0.016 0.000 2.439 168 K HA 0.064 4.384 4.320 -0.001 0.000 0.197 168 K C 0.647 177.279 176.600 0.052 0.000 1.041 168 K CA 0.938 57.228 56.287 0.006 0.000 0.970 168 K CB -0.031 32.448 32.500 -0.035 0.000 0.773 168 K HN 0.223 nan 8.250 nan 0.000 0.479 169 E N 0.732 120.990 120.200 0.097 0.000 2.437 169 E HA 0.258 4.607 4.350 -0.001 0.000 0.195 169 E C -0.103 176.619 176.600 0.204 0.000 1.029 169 E CA 0.127 56.624 56.400 0.162 0.000 0.948 169 E CB 0.198 30.060 29.700 0.270 0.000 1.082 169 E HN 0.402 nan 8.360 nan 0.000 0.456 170 M N -0.814 118.872 119.600 0.144 0.000 2.719 170 M HA 0.259 4.738 4.480 -0.001 0.000 0.291 170 M C 0.290 176.650 176.300 0.099 0.000 1.264 170 M CA -0.940 54.441 55.300 0.135 0.000 0.811 170 M CB 1.854 34.541 32.600 0.144 0.000 1.756 170 M HN -0.221 nan 8.290 nan 0.000 0.464 171 S N 0.828 116.582 115.700 0.089 0.000 2.558 171 S HA 0.078 4.548 4.470 -0.001 0.000 0.291 171 S C -0.090 174.566 174.600 0.093 0.000 1.306 171 S CA -0.168 58.078 58.200 0.078 0.000 1.056 171 S CB 0.252 63.495 63.200 0.072 0.000 0.836 171 S HN 0.577 nan 8.310 nan 0.000 0.504 172 S N 2.987 118.737 115.700 0.082 0.000 2.568 172 S HA 0.477 4.946 4.470 -0.001 0.000 0.282 172 S C 1.423 176.097 174.600 0.124 0.000 1.338 172 S CA 0.346 58.602 58.200 0.093 0.000 1.045 172 S CB 0.636 63.881 63.200 0.074 0.000 0.873 172 S HN 1.573 nan 8.310 nan 0.000 0.516 173 G N 1.535 110.429 108.800 0.158 0.000 2.179 173 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.220 173 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.220 173 G C 0.050 175.090 174.900 0.235 0.000 0.990 173 G CA -0.432 44.795 45.100 0.213 0.000 0.646 173 G HN 0.628 nan 8.290 nan 0.000 0.517 174 I N 2.983 123.681 120.570 0.214 0.000 2.416 174 I HA 0.343 4.512 4.170 -0.001 0.000 0.288 174 I C 1.374 177.658 176.117 0.278 0.000 1.051 174 I CA -0.001 61.435 61.300 0.227 0.000 1.375 174 I CB 1.295 39.427 38.000 0.220 0.000 1.407 174 I HN 0.380 nan 8.210 nan 0.000 0.516 175 S N 6.657 122.495 115.700 0.230 0.000 2.579 175 S HA 0.308 4.777 4.470 -0.001 0.000 0.275 175 S C -0.633 174.085 174.600 0.196 0.000 1.345 175 S CA -0.343 57.954 58.200 0.162 0.000 1.031 175 S CB 0.634 63.874 63.200 0.067 0.000 0.892 175 S HN 0.517 nan 8.310 nan 0.000 0.529 176 Y N -1.249 119.096 120.300 0.076 0.000 2.602 176 Y HA 0.538 5.087 4.550 -0.001 0.000 0.342 176 Y C 0.975 176.929 175.900 0.088 0.000 1.029 176 Y CA -1.726 56.427 58.100 0.089 0.000 1.080 176 Y CB 0.217 38.733 38.460 0.094 0.000 1.284 176 Y HN 0.611 nan 8.280 nan 0.000 0.485 177 Y N 1.365 121.732 120.300 0.113 0.000 2.069 177 Y HA -0.297 4.252 4.550 -0.001 0.000 0.278 177 Y C 1.854 177.756 175.900 0.005 0.000 1.175 177 Y CA 2.729 60.851 58.100 0.036 0.000 1.134 177 Y CB -0.043 38.460 38.460 0.071 0.000 0.965 177 Y HN 0.857 nan 8.280 nan 0.000 0.498 178 E N -0.343 120.012 120.200 0.259 0.000 2.085 178 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 178 E C 2.436 178.961 176.600 -0.124 0.000 0.994 178 E CA 1.402 57.880 56.400 0.131 0.000 0.801 178 E CB -0.793 29.122 29.700 0.357 0.000 0.743 178 E HN 0.640 nan 8.360 nan 0.000 0.453 179 G N 0.743 109.253 108.800 -0.483 0.000 2.402 179 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 179 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 179 G C 1.372 176.079 174.900 -0.321 0.000 1.162 179 G CA 0.451 45.208 45.100 -0.571 0.000 0.777 179 G HN 0.079 nan 8.290 nan 0.000 0.539 180 E N 0.105 120.094 120.200 -0.351 0.000 2.158 180 E HA -0.018 4.331 4.350 -0.001 0.000 0.191 180 E C 2.436 178.880 176.600 -0.260 0.000 0.982 180 E CA 0.246 56.504 56.400 -0.237 0.000 0.823 180 E CB -0.404 29.170 29.700 -0.210 0.000 0.766 180 E HN 0.394 nan 8.360 nan 0.000 0.468 181 L N 0.148 121.123 121.223 -0.414 0.000 2.046 181 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 181 L C 2.289 178.995 176.870 -0.274 0.000 1.077 181 L CA 1.564 56.119 54.840 -0.474 0.000 0.747 181 L CB -0.663 40.992 42.059 -0.673 0.000 0.896 181 L HN 0.041 nan 8.230 nan 0.000 0.432 182 Y N 0.460 120.594 120.300 -0.276 0.000 2.145 182 Y HA -0.269 4.280 4.550 -0.001 0.000 0.286 182 Y C 2.448 178.266 175.900 -0.137 0.000 1.145 182 Y CA 2.089 60.082 58.100 -0.179 0.000 1.148 182 Y CB -0.225 38.153 38.460 -0.136 0.000 0.981 182 Y HN 0.352 nan 8.280 nan 0.000 0.507 183 N N -0.443 118.289 118.700 0.053 0.000 2.205 183 N HA -0.166 4.573 4.740 -0.001 0.000 0.186 183 N C 1.860 177.383 175.510 0.023 0.000 1.015 183 N CA 1.483 54.556 53.050 0.040 0.000 0.862 183 N CB -0.467 38.052 38.487 0.053 0.000 0.986 183 N HN 0.276 nan 8.380 nan 0.000 0.429 184 V N 1.286 121.169 119.914 -0.051 0.000 2.302 184 V HA -0.044 4.075 4.120 -0.001 0.000 0.243 184 V C 2.220 178.274 176.094 -0.067 0.000 1.036 184 V CA 0.920 63.186 62.300 -0.056 0.000 1.020 184 V CB -0.226 31.477 31.823 -0.200 0.000 0.657 184 V HN 0.182 nan 8.190 nan 0.000 0.453 185 I N 0.103 120.572 120.570 -0.169 0.000 2.493 185 I HA -0.221 3.949 4.170 -0.001 0.000 0.254 185 I C 2.631 178.641 176.117 -0.178 0.000 1.160 185 I CA 1.348 62.549 61.300 -0.164 0.000 1.445 185 I CB -0.360 37.483 38.000 -0.262 0.000 1.086 185 I HN 0.250 nan 8.210 nan 0.000 0.433 186 R N 0.873 121.228 120.500 -0.242 0.000 2.193 186 R HA -0.167 4.173 4.340 -0.001 0.000 0.229 186 R C 2.107 178.348 176.300 -0.098 0.000 1.110 186 R CA 0.985 56.953 56.100 -0.221 0.000 0.988 186 R CB 0.051 30.221 30.300 -0.218 0.000 0.871 186 R HN 0.331 nan 8.270 nan 0.000 0.458 187 Q N -0.080 119.696 119.800 -0.040 0.000 2.291 187 Q HA 0.089 4.428 4.340 -0.001 0.000 0.205 187 Q C 0.892 176.895 176.000 0.005 0.000 0.970 187 Q CA 1.166 56.971 55.803 0.004 0.000 0.876 187 Q CB 0.239 29.037 28.738 0.099 0.000 0.935 187 Q HN 0.534 nan 8.270 nan 0.000 0.455 188 G N 0.708 109.506 108.800 -0.003 0.000 2.525 188 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.685 188 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.685 188 G C -1.144 173.776 174.900 0.034 0.000 1.290 188 G CA -0.704 44.397 45.100 0.002 0.000 0.915 188 G HN 0.166 nan 8.290 nan 0.000 0.548 189 R N 0.347 120.862 120.500 0.025 0.000 2.522 189 R HA 0.481 4.821 4.340 -0.001 0.000 0.284 189 R C 1.582 177.906 176.300 0.040 0.000 1.032 189 R CA 1.954 58.072 56.100 0.031 0.000 1.049 189 R CB 0.080 30.383 30.300 0.005 0.000 0.956 189 R HN 2.504 nan 8.270 nan 0.000 0.422 190 G N 1.993 110.815 108.800 0.036 0.000 2.273 190 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.280 190 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.280 190 G C -0.604 174.370 174.900 0.124 0.000 1.047 190 G CA 0.328 45.425 45.100 -0.004 0.000 0.869 190 G HN 0.455 nan 8.290 nan 0.000 0.502 191 V N 1.742 121.814 119.914 0.264 0.000 2.531 191 V HA 0.567 4.686 4.120 -0.001 0.000 0.301 191 V C -1.454 174.720 176.094 0.134 0.000 1.034 191 V CA -1.429 61.001 62.300 0.217 0.000 0.865 191 V CB 2.484 34.422 31.823 0.193 0.000 0.995 191 V HN 0.239 nan 8.190 nan 0.000 0.424 192 P HA 0.169 nan 4.420 nan 0.000 0.273 192 P C 0.494 177.835 177.300 0.068 0.000 1.250 192 P CA -0.172 62.928 63.100 -0.001 0.000 0.793 192 P CB 1.227 32.767 31.700 -0.267 0.000 1.011 193 A N 1.144 123.969 122.820 0.008 0.000 2.121 193 A HA -0.013 4.306 4.320 -0.001 0.000 0.218 193 A C 1.183 178.601 177.584 -0.277 0.000 1.154 193 A CA 0.693 52.705 52.037 -0.042 0.000 0.679 193 A CB -0.822 18.208 19.000 0.050 0.000 0.795 193 A HN 0.437 nan 8.150 nan 0.000 0.458 194 V N 1.319 120.974 119.914 -0.430 0.000 2.488 194 V HA 0.321 4.440 4.120 -0.001 0.000 0.277 194 V C -2.618 173.213 176.094 -0.438 0.000 1.046 194 V CA -2.412 59.376 62.300 -0.853 0.000 0.986 194 V CB 1.129 32.538 31.823 -0.690 0.000 0.989 194 V HN 0.166 nan 8.190 nan 0.000 0.475 195 P HA 0.322 nan 4.420 nan 0.000 0.268 195 P C -0.919 176.250 177.300 -0.218 0.000 1.205 195 P CA 0.272 63.211 63.100 -0.268 0.000 0.771 195 P CB 0.489 32.006 31.700 -0.305 0.000 0.858 196 L N 1.599 122.758 121.223 -0.107 0.000 2.409 196 L HA 0.632 4.971 4.340 -0.001 0.000 0.255 196 L C -0.898 175.889 176.870 -0.138 0.000 1.027 196 L CA -1.217 53.519 54.840 -0.173 0.000 0.834 196 L CB 2.296 44.226 42.059 -0.214 0.000 1.426 196 L HN -0.032 nan 8.230 nan 0.000 0.411 197 V N 2.420 122.248 119.914 -0.143 0.000 2.443 197 V HA 0.432 4.551 4.120 -0.001 0.000 0.293 197 V C -0.401 175.681 176.094 -0.020 0.000 1.021 197 V CA -0.390 61.844 62.300 -0.109 0.000 0.848 197 V CB 1.791 33.520 31.823 -0.157 0.000 0.998 197 V HN 0.438 nan 8.190 nan 0.000 0.424 198 L N 6.076 127.353 121.223 0.089 0.000 2.282 198 L HA 0.643 4.982 4.340 -0.001 0.000 0.288 198 L C -0.630 176.420 176.870 0.299 0.000 1.033 198 L CA -0.365 54.579 54.840 0.173 0.000 0.807 198 L CB 1.491 43.661 42.059 0.186 0.000 1.209 198 L HN 0.485 nan 8.230 nan 0.000 0.423 199 I N 2.363 123.075 120.570 0.236 0.000 2.418 199 I HA 0.408 4.577 4.170 -0.001 0.000 0.287 199 I C 0.397 176.583 176.117 0.116 0.000 1.008 199 I CA -0.434 60.968 61.300 0.170 0.000 1.104 199 I CB 1.982 40.062 38.000 0.134 0.000 1.264 199 I HN 0.618 nan 8.210 nan 0.000 0.438 200 G N 7.418 116.125 108.800 -0.156 0.000 2.335 200 G HA2 0.715 4.674 3.960 -0.001 0.000 0.316 200 G HA3 0.715 4.674 3.960 -0.001 0.000 0.316 200 G C -0.513 174.309 174.900 -0.129 0.000 1.129 200 G CA -0.426 44.538 45.100 -0.226 0.000 0.899 200 G HN 0.677 nan 8.290 nan 0.000 0.448 201 I N -0.151 120.412 120.570 -0.011 0.000 3.067 201 I HA 0.984 5.154 4.170 -0.001 0.000 0.312 201 I C -0.170 175.967 176.117 0.034 0.000 1.073 201 I CA -1.440 59.876 61.300 0.026 0.000 1.016 201 I CB 2.550 40.614 38.000 0.106 0.000 1.227 201 I HN 0.639 nan 8.210 nan 0.000 0.456 202 A N 3.051 125.879 122.820 0.013 0.000 2.593 202 A HA 0.895 5.215 4.320 -0.001 0.000 0.290 202 A C -2.946 174.609 177.584 -0.048 0.000 1.126 202 A CA -1.583 50.438 52.037 -0.027 0.000 0.695 202 A CB 1.137 20.121 19.000 -0.027 0.000 1.290 202 A HN 0.580 nan 8.150 nan 0.000 0.414 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P CA 0.000 63.050 63.100 -0.083 0.000 0.800 203 P CB 0.000 31.646 31.700 -0.089 0.000 0.726