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 1urt_1_A DATA FIRST_RESID 25 DATA SEQUENCE GTRQSPINIQ WKDSVYDPQL APLRVSYDAA SCRYLWNTGH AFQVEFDDSC DATA SEQUENCE EDSGISGGPL GNHYRLKQFH FHWGATDEWG SEHAVDGHTY PAELHLVHWN DATA SEQUENCE STKYENYKKA SVGENGLAVI GVFLKLGAHH QALQKLVDVL PEVRHKDTQV DATA SEQUENCE AMGDFDPSCL MPACRDYWTY PGSLTTPPLA ESVTWIVQKT PVEVSPSQLS DATA SEQUENCE MFRTLLFSGR GEEEDVMVNN YRPLQPLRDR KLRSSFR 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 25 G C 0.000 174.920 174.900 0.033 0.000 0.946 25 G CA 0.000 45.117 45.100 0.029 0.000 0.502 26 T N 0.160 114.739 114.554 0.040 0.000 2.852 26 T HA 0.073 4.446 4.350 0.038 0.000 0.256 26 T C 1.254 175.992 174.700 0.063 0.000 1.038 26 T CA 0.722 62.848 62.100 0.043 0.000 1.141 26 T CB -0.094 68.799 68.868 0.043 0.000 0.869 26 T HN 0.334 nan 8.240 nan 0.000 0.439 27 R N 2.327 122.878 120.500 0.085 0.000 3.235 27 R HA 0.287 4.650 4.340 0.038 0.000 0.232 27 R C -0.421 175.962 176.300 0.140 0.000 1.475 27 R CA -0.066 56.111 56.100 0.128 0.000 1.405 27 R CB 0.202 30.585 30.300 0.140 0.000 1.266 27 R HN 0.310 nan 8.270 nan 0.000 0.650 28 Q N 0.821 120.691 119.800 0.115 0.000 2.337 28 Q HA 0.395 4.758 4.340 0.038 0.000 0.266 28 Q C -0.519 175.527 176.000 0.077 0.000 1.023 28 Q CA -0.452 55.409 55.803 0.097 0.000 0.829 28 Q CB 2.724 31.491 28.738 0.050 0.000 1.306 28 Q HN 0.293 nan 8.270 nan 0.000 0.449 29 S N 2.756 118.489 115.700 0.056 0.000 2.638 29 S HA 0.689 5.182 4.470 0.038 0.000 0.298 29 S C -2.303 172.206 174.600 -0.151 0.000 1.111 29 S CA -1.142 56.993 58.200 -0.108 0.000 1.027 29 S CB 1.682 64.715 63.200 -0.278 0.000 1.064 29 S HN 0.440 nan 8.310 nan 0.000 0.525 30 P HA 0.519 nan 4.420 nan 0.000 0.280 30 P C -0.741 176.292 177.300 -0.445 0.000 1.272 30 P CA -0.615 62.082 63.100 -0.672 0.000 0.819 30 P CB 0.672 31.877 31.700 -0.826 0.000 1.122 31 I N -2.683 117.590 120.570 -0.495 0.000 3.436 31 I HA 0.632 4.825 4.170 0.038 0.000 0.300 31 I C -0.574 175.428 176.117 -0.192 0.000 1.131 31 I CA -1.207 59.916 61.300 -0.295 0.000 1.001 31 I CB 1.710 39.483 38.000 -0.377 0.000 1.305 31 I HN 0.057 nan 8.210 nan 0.000 0.494 32 N N 1.917 120.518 118.700 -0.165 0.000 2.469 32 N HA 0.427 5.189 4.740 0.038 0.000 0.253 32 N C -1.017 174.389 175.510 -0.173 0.000 0.970 32 N CA -0.583 52.392 53.050 -0.125 0.000 0.940 32 N CB 0.658 39.082 38.487 -0.105 0.000 1.128 32 N HN 0.628 nan 8.380 nan 0.000 0.503 33 I N 3.203 123.649 120.570 -0.207 0.000 2.471 33 I HA 0.012 4.205 4.170 0.038 0.000 0.294 33 I C 0.449 176.366 176.117 -0.334 0.000 1.123 33 I CA 0.162 61.218 61.300 -0.407 0.000 1.336 33 I CB 0.059 37.631 38.000 -0.714 0.000 1.430 33 I HN 0.274 nan 8.210 nan 0.000 0.533 34 Q N 6.218 125.883 119.800 -0.225 0.000 2.293 34 Q HA 0.055 4.418 4.340 0.038 0.000 0.261 34 Q C 0.628 176.639 176.000 0.018 0.000 0.960 34 Q CA -0.674 55.092 55.803 -0.062 0.000 0.882 34 Q CB 2.198 30.923 28.738 -0.021 0.000 1.275 34 Q HN 0.758 nan 8.270 nan 0.000 0.445 35 W N 6.172 127.459 121.300 -0.021 0.000 2.290 35 W HA -0.343 4.340 4.660 0.038 0.000 0.318 35 W C 1.037 177.585 176.519 0.048 0.000 1.248 35 W CA 2.556 59.943 57.345 0.070 0.000 1.263 35 W CB 0.058 29.566 29.460 0.080 0.000 1.147 35 W HN 0.722 nan 8.180 nan 0.000 0.494 36 K N -0.068 120.379 120.400 0.079 0.000 2.283 36 K HA -0.140 4.203 4.320 0.038 0.000 0.202 36 K C 1.258 177.804 176.600 -0.090 0.000 1.048 36 K CA 2.038 58.321 56.287 -0.007 0.000 0.948 36 K CB -0.628 31.967 32.500 0.159 0.000 0.742 36 K HN 0.054 nan 8.250 nan 0.000 0.458 37 D N 0.776 121.127 120.400 -0.082 0.000 2.349 37 D HA 0.057 4.720 4.640 0.038 0.000 0.214 37 D C -0.280 175.970 176.300 -0.085 0.000 1.063 37 D CA 0.133 54.087 54.000 -0.077 0.000 0.847 37 D CB 0.523 41.279 40.800 -0.073 0.000 0.933 37 D HN 0.103 nan 8.370 nan 0.000 0.513 38 S N 0.660 116.289 115.700 -0.117 0.000 2.545 38 S HA 0.303 4.796 4.470 0.038 0.000 0.275 38 S C -0.101 174.424 174.600 -0.125 0.000 1.299 38 S CA -0.562 57.594 58.200 -0.073 0.000 1.048 38 S CB 2.606 65.817 63.200 0.019 0.000 0.938 38 S HN 0.046 nan 8.310 nan 0.000 0.496 39 V N 5.345 125.215 119.914 -0.073 0.000 2.447 39 V HA 0.412 4.555 4.120 0.038 0.000 0.292 39 V C -1.124 174.944 176.094 -0.045 0.000 1.021 39 V CA -0.841 61.416 62.300 -0.071 0.000 0.850 39 V CB 0.884 32.675 31.823 -0.053 0.000 1.005 39 V HN 0.844 nan 8.190 nan 0.000 0.426 40 Y N 5.364 125.530 120.300 -0.224 0.000 2.702 40 Y HA 0.348 4.921 4.550 0.038 0.000 0.336 40 Y C 0.061 175.864 175.900 -0.162 0.000 1.235 40 Y CA 0.255 58.207 58.100 -0.246 0.000 1.492 40 Y CB 0.824 39.147 38.460 -0.228 0.000 1.308 40 Y HN 0.875 nan 8.280 nan 0.000 0.589 41 D N 8.010 128.181 120.400 -0.382 0.000 2.440 41 D HA 0.289 4.952 4.640 0.038 0.000 0.252 41 D C -2.259 173.602 176.300 -0.732 0.000 1.180 41 D CA -2.306 51.419 54.000 -0.458 0.000 0.894 41 D CB 1.568 42.251 40.800 -0.194 0.000 1.111 41 D HN 0.370 nan 8.370 nan 0.000 0.544 42 P HA -0.067 nan 4.420 nan 0.000 0.242 42 P C 0.762 177.897 177.300 -0.275 0.000 1.197 42 P CA 0.396 63.081 63.100 -0.692 0.000 0.765 42 P CB 0.622 31.997 31.700 -0.541 0.000 0.936 43 Q N -0.341 119.325 119.800 -0.224 0.000 2.432 43 Q HA 0.137 4.500 4.340 0.038 0.000 0.205 43 Q C 0.962 176.924 176.000 -0.063 0.000 0.945 43 Q CA 0.090 55.824 55.803 -0.114 0.000 0.924 43 Q CB -0.135 28.546 28.738 -0.096 0.000 1.016 43 Q HN 0.416 nan 8.270 nan 0.000 0.503 44 L N 1.774 122.962 121.223 -0.059 0.000 2.500 44 L HA 0.063 4.426 4.340 0.038 0.000 0.272 44 L C 0.420 177.311 176.870 0.036 0.000 1.149 44 L CA -0.488 54.359 54.840 0.011 0.000 0.897 44 L CB 0.264 42.347 42.059 0.040 0.000 1.178 44 L HN -0.028 nan 8.230 nan 0.000 0.473 45 A N 6.641 129.481 122.820 0.034 0.000 2.462 45 A HA 0.427 4.770 4.320 0.038 0.000 0.243 45 A C -2.135 175.482 177.584 0.054 0.000 1.076 45 A CA -1.141 50.913 52.037 0.029 0.000 0.773 45 A CB -0.267 18.739 19.000 0.009 0.000 1.010 45 A HN 0.470 nan 8.150 nan 0.000 0.493 46 P HA 0.090 nan 4.420 nan 0.000 0.266 46 P C -0.525 176.786 177.300 0.018 0.000 1.193 46 P CA -0.016 63.116 63.100 0.054 0.000 0.770 46 P CB 0.310 32.027 31.700 0.028 0.000 0.836 47 L N 4.655 125.885 121.223 0.012 0.000 2.315 47 L HA 0.208 4.571 4.340 0.038 0.000 0.283 47 L C 0.250 177.051 176.870 -0.116 0.000 1.089 47 L CA 0.298 55.080 54.840 -0.097 0.000 0.833 47 L CB -0.105 41.839 42.059 -0.192 0.000 1.170 47 L HN 0.234 nan 8.230 nan 0.000 0.442 48 R N 4.584 125.002 120.500 -0.136 0.000 2.233 48 R HA 0.416 4.779 4.340 0.038 0.000 0.334 48 R C -1.098 175.075 176.300 -0.211 0.000 1.037 48 R CA -0.654 55.364 56.100 -0.138 0.000 0.920 48 R CB 1.082 31.326 30.300 -0.092 0.000 1.137 48 R HN 0.396 nan 8.270 nan 0.000 0.492 49 V N 2.357 122.122 119.914 -0.249 0.000 2.385 49 V HA 0.228 4.371 4.120 0.038 0.000 0.269 49 V C 0.019 175.857 176.094 -0.426 0.000 1.043 49 V CA -0.077 61.981 62.300 -0.404 0.000 0.906 49 V CB 1.339 32.958 31.823 -0.340 0.000 0.995 49 V HN 0.670 nan 8.190 nan 0.000 0.467 50 S N 5.286 120.656 115.700 -0.550 0.000 2.750 50 S HA 0.688 5.181 4.470 0.038 0.000 0.276 50 S C -1.439 172.958 174.600 -0.339 0.000 1.165 50 S CA -0.462 57.530 58.200 -0.347 0.000 1.047 50 S CB 0.471 63.581 63.200 -0.150 0.000 1.056 50 S HN 0.484 nan 8.310 nan 0.000 0.481 51 Y N 1.647 121.952 120.300 0.009 0.000 2.468 51 Y HA 0.490 5.060 4.550 0.032 0.000 0.342 51 Y C 0.080 176.015 175.900 0.059 0.000 1.021 51 Y CA -1.306 56.807 58.100 0.023 0.000 1.079 51 Y CB 0.990 39.438 38.460 -0.020 0.000 1.226 51 Y HN 0.557 nan 8.280 nan 0.000 0.460 52 D N 1.292 121.856 120.400 0.274 0.000 2.411 52 D HA 0.367 5.030 4.640 0.038 0.000 0.225 52 D C 0.770 177.229 176.300 0.265 0.000 1.156 52 D CA -0.019 54.108 54.000 0.212 0.000 0.874 52 D CB 1.300 42.209 40.800 0.181 0.000 1.034 52 D HN 0.687 nan 8.370 nan 0.000 0.502 53 A N 3.920 126.874 122.820 0.224 0.000 2.024 53 A HA -0.096 4.247 4.320 0.038 0.000 0.220 53 A C 2.075 179.784 177.584 0.208 0.000 1.164 53 A CA 1.708 53.889 52.037 0.239 0.000 0.643 53 A CB -0.513 18.575 19.000 0.148 0.000 0.806 53 A HN 0.642 nan 8.150 nan 0.000 0.451 54 A N 0.243 123.159 122.820 0.160 0.000 2.121 54 A HA 0.017 4.360 4.320 0.038 0.000 0.218 54 A C 2.173 179.829 177.584 0.120 0.000 1.154 54 A CA 1.680 53.788 52.037 0.118 0.000 0.679 54 A CB -0.746 18.311 19.000 0.096 0.000 0.795 54 A HN 1.007 nan 8.150 nan 0.000 0.458 55 S N -1.782 114.034 115.700 0.193 0.000 2.650 55 S HA 0.062 4.555 4.470 0.038 0.000 0.219 55 S C 0.630 175.281 174.600 0.085 0.000 0.960 55 S CA 0.085 58.410 58.200 0.208 0.000 0.925 55 S CB -1.447 61.951 63.200 0.330 0.000 0.775 55 S HN 0.491 nan 8.310 nan 0.000 0.525 56 C N 2.045 121.271 119.300 -0.123 0.000 2.652 56 C HA 0.538 5.020 4.460 0.038 0.000 0.412 56 C C 1.558 176.359 174.990 -0.316 0.000 1.294 56 C CA -0.462 58.192 59.018 -0.607 0.000 2.127 56 C CB 0.342 27.809 27.740 -0.455 0.000 2.691 56 C HN 0.580 nan 8.230 nan 0.000 0.615 57 R N 1.854 122.133 120.500 -0.368 0.000 2.789 57 R HA 0.260 4.623 4.340 0.038 0.000 0.166 57 R C -0.820 175.486 176.300 0.010 0.000 0.957 57 R CA 0.684 56.720 56.100 -0.106 0.000 1.084 57 R CB -0.219 30.090 30.300 0.015 0.000 1.312 57 R HN 0.861 nan 8.270 nan 0.000 0.546 58 Y N -1.249 118.942 120.300 -0.182 0.000 2.609 58 Y HA 0.674 5.244 4.550 0.034 0.000 0.336 58 Y C -1.144 174.725 175.900 -0.051 0.000 1.129 58 Y CA -1.452 56.579 58.100 -0.115 0.000 1.040 58 Y CB 1.019 39.416 38.460 -0.105 0.000 1.310 58 Y HN -0.051 nan 8.280 nan 0.000 0.460 59 L N 4.163 125.471 121.223 0.142 0.000 2.334 59 L HA 0.740 5.103 4.340 0.038 0.000 0.272 59 L C -1.372 175.746 176.870 0.413 0.000 1.020 59 L CA -0.500 54.421 54.840 0.136 0.000 0.812 59 L CB 1.543 43.605 42.059 0.004 0.000 1.264 59 L HN 0.946 nan 8.230 nan 0.000 0.439 60 W N 2.746 124.095 121.300 0.082 0.000 3.059 60 W HA 0.304 4.986 4.660 0.037 0.000 0.329 60 W C -2.089 174.495 176.519 0.109 0.000 1.246 60 W CA -1.030 56.386 57.345 0.117 0.000 1.190 60 W CB 0.874 30.468 29.460 0.224 0.000 1.423 60 W HN 0.505 nan 8.180 nan 0.000 0.571 61 N N 1.813 120.585 118.700 0.121 0.000 2.500 61 N HA 0.145 4.908 4.740 0.038 0.000 0.236 61 N C 1.059 176.429 175.510 -0.235 0.000 1.022 61 N CA 0.437 53.435 53.050 -0.085 0.000 0.935 61 N CB 1.261 39.759 38.487 0.018 0.000 1.147 61 N HN 0.491 nan 8.380 nan 0.000 0.512 62 T N 0.349 114.478 114.554 -0.709 0.000 3.007 62 T HA 0.122 4.495 4.350 0.038 0.000 0.270 62 T C 1.301 175.910 174.700 -0.152 0.000 1.107 62 T CA 0.970 62.611 62.100 -0.767 0.000 1.118 62 T CB -0.118 68.227 68.868 -0.871 0.000 0.889 62 T HN 0.604 nan 8.240 nan 0.000 0.506 63 G N 0.364 109.126 108.800 -0.063 0.000 2.259 63 G HA2 -0.270 3.713 3.960 0.038 0.000 0.217 63 G HA3 -0.270 3.713 3.960 0.038 0.000 0.217 63 G C 0.680 175.699 174.900 0.197 0.000 1.001 63 G CA 0.486 45.642 45.100 0.094 0.000 0.627 63 G HN 0.674 nan 8.290 nan 0.000 0.501 64 H N 0.198 119.245 119.070 -0.038 0.000 3.017 64 H HA 0.663 5.242 4.556 0.038 0.000 0.255 64 H C 0.788 175.999 175.328 -0.194 0.000 0.990 64 H CA 1.365 57.413 56.048 -0.001 0.000 1.205 64 H CB 0.777 30.535 29.762 -0.008 0.000 1.460 64 H HN 1.192 nan 8.280 nan 0.000 0.478 65 A N 0.420 123.020 122.820 -0.367 0.000 2.483 65 A HA 0.364 4.707 4.320 0.038 0.000 0.294 65 A C -1.807 175.650 177.584 -0.213 0.000 1.077 65 A CA -0.583 51.221 52.037 -0.388 0.000 0.633 65 A CB -0.003 18.611 19.000 -0.643 0.000 1.318 65 A HN 0.247 nan 8.150 nan 0.000 0.455 66 F N -0.269 119.587 119.950 -0.157 0.000 2.399 66 F HA 0.829 5.377 4.527 0.036 0.000 0.334 66 F C -0.035 175.634 175.800 -0.218 0.000 1.097 66 F CA -0.418 57.429 58.000 -0.254 0.000 1.076 66 F CB 1.180 40.037 39.000 -0.237 0.000 1.162 66 F HN 0.585 nan 8.300 nan 0.000 0.495 67 Q N 2.340 122.002 119.800 -0.230 0.000 2.397 67 Q HA 0.592 4.955 4.340 0.038 0.000 0.275 67 Q C -1.576 174.335 176.000 -0.149 0.000 1.090 67 Q CA -1.291 54.372 55.803 -0.235 0.000 0.809 67 Q CB 3.340 31.891 28.738 -0.313 0.000 1.362 67 Q HN 0.698 nan 8.270 nan 0.000 0.431 68 V N 2.443 122.111 119.914 -0.410 0.000 2.370 68 V HA 0.264 4.407 4.120 0.038 0.000 0.279 68 V C -0.114 175.744 176.094 -0.392 0.000 1.029 68 V CA -0.587 61.405 62.300 -0.514 0.000 0.870 68 V CB 1.457 32.691 31.823 -0.983 0.000 0.984 68 V HN 0.623 nan 8.190 nan 0.000 0.451 69 E N 3.193 123.108 120.200 -0.476 0.000 2.231 69 E HA 0.558 4.931 4.350 0.038 0.000 0.277 69 E C -1.251 175.117 176.600 -0.387 0.000 0.999 69 E CA -0.273 55.872 56.400 -0.426 0.000 0.827 69 E CB 2.124 31.261 29.700 -0.939 0.000 1.101 69 E HN 0.439 nan 8.360 nan 0.000 0.393 70 F N 0.393 120.211 119.950 -0.220 0.000 2.556 70 F HA 0.166 4.712 4.527 0.032 0.000 0.327 70 F C 0.505 176.279 175.800 -0.045 0.000 1.059 70 F CA -1.110 56.832 58.000 -0.095 0.000 0.953 70 F CB 1.143 40.119 39.000 -0.039 0.000 1.227 70 F HN 0.177 nan 8.300 nan 0.000 0.478 71 D N 1.293 121.802 120.400 0.181 0.000 2.365 71 D HA 0.117 4.780 4.640 0.038 0.000 0.237 71 D C -0.111 176.305 176.300 0.193 0.000 1.190 71 D CA -0.377 53.707 54.000 0.140 0.000 0.867 71 D CB 0.418 41.280 40.800 0.103 0.000 1.050 71 D HN 0.466 nan 8.370 nan 0.000 0.491 72 D N 1.561 122.082 120.400 0.202 0.000 2.538 72 D HA -0.013 4.650 4.640 0.038 0.000 0.234 72 D C -0.373 176.072 176.300 0.242 0.000 1.191 72 D CA -0.433 53.727 54.000 0.266 0.000 0.828 72 D CB -0.497 40.565 40.800 0.438 0.000 0.981 72 D HN -0.004 nan 8.370 nan 0.000 0.490 73 S N 0.483 116.287 115.700 0.172 0.000 3.716 73 S HA 0.043 4.536 4.470 0.038 0.000 0.254 73 S C 0.308 174.980 174.600 0.119 0.000 1.209 73 S CA -0.491 57.793 58.200 0.140 0.000 1.026 73 S CB -1.150 62.112 63.200 0.102 0.000 1.625 73 S HN 0.509 nan 8.310 nan 0.000 0.500 74 C N 2.363 121.741 119.300 0.130 0.000 2.865 74 C HA -0.148 4.335 4.460 0.038 0.000 0.254 74 C C 0.736 175.754 174.990 0.046 0.000 1.239 74 C CA 0.400 59.464 59.018 0.076 0.000 2.512 74 C CB -2.199 25.577 27.740 0.060 0.000 1.556 74 C HN 0.739 nan 8.230 nan 0.000 0.433 75 E N -0.554 119.676 120.200 0.051 0.000 2.359 75 E HA 0.324 4.697 4.350 0.038 0.000 0.266 75 E C 0.187 176.787 176.600 -0.001 0.000 0.920 75 E CA -0.863 55.561 56.400 0.041 0.000 0.788 75 E CB 0.980 30.736 29.700 0.093 0.000 1.279 75 E HN 0.307 nan 8.360 nan 0.000 0.438 76 D N 0.026 120.415 120.400 -0.017 0.000 2.312 76 D HA -0.059 4.604 4.640 0.038 0.000 0.211 76 D C 0.280 176.671 176.300 0.153 0.000 0.964 76 D CA 0.590 54.550 54.000 -0.068 0.000 0.877 76 D CB 0.184 40.957 40.800 -0.046 0.000 0.924 76 D HN 0.060 nan 8.370 nan 0.000 0.515 77 S N -0.096 115.715 115.700 0.184 0.000 2.596 77 S HA 0.391 4.884 4.470 0.038 0.000 0.298 77 S C 0.453 175.249 174.600 0.326 0.000 1.255 77 S CA 0.634 58.986 58.200 0.254 0.000 1.083 77 S CB -0.235 63.107 63.200 0.236 0.000 0.837 77 S HN 0.425 nan 8.310 nan 0.000 0.499 78 G N 3.443 112.390 108.800 0.245 0.000 2.339 78 G HA2 0.213 4.195 3.960 0.038 0.000 0.275 78 G HA3 0.213 4.195 3.960 0.038 0.000 0.275 78 G C -1.186 173.544 174.900 -0.282 0.000 1.323 78 G CA -0.339 44.801 45.100 0.067 0.000 0.927 78 G HN 1.096 nan 8.290 nan 0.000 0.486 79 I N -1.951 118.320 120.570 -0.499 0.000 3.002 79 I HA 0.959 5.152 4.170 0.038 0.000 0.310 79 I C 0.036 175.905 176.117 -0.413 0.000 1.087 79 I CA -0.627 60.378 61.300 -0.490 0.000 1.017 79 I CB 2.277 39.907 38.000 -0.616 0.000 1.226 79 I HN 1.365 nan 8.210 nan 0.000 0.443 80 S N 1.435 116.974 115.700 -0.268 0.000 2.643 80 S HA 0.948 5.441 4.470 0.038 0.000 0.270 80 S C -0.136 174.372 174.600 -0.153 0.000 1.166 80 S CA -0.136 57.972 58.200 -0.153 0.000 0.815 80 S CB 1.045 64.234 63.200 -0.020 0.000 1.139 80 S HN 2.393 nan 8.310 nan 0.000 0.472 81 G N 0.177 108.918 108.800 -0.099 0.000 2.527 81 G HA2 0.350 4.333 3.960 0.038 0.000 0.227 81 G HA3 0.350 4.333 3.960 0.038 0.000 0.227 81 G C 1.101 175.950 174.900 -0.086 0.000 1.291 81 G CA 0.641 45.696 45.100 -0.075 0.000 0.904 81 G HN 2.648 nan 8.290 nan 0.000 0.577 82 G N -0.049 108.732 108.800 -0.032 0.000 2.602 82 G HA2 -0.067 3.916 3.960 0.038 0.000 0.317 82 G HA3 -0.067 3.916 3.960 0.038 0.000 0.317 82 G C -0.212 174.704 174.900 0.027 0.000 1.327 82 G CA 1.894 47.019 45.100 0.041 0.000 0.971 82 G HN 1.539 nan 8.290 nan 0.000 0.540 83 P HA 0.168 nan 4.420 nan 0.000 0.245 83 P C 0.516 177.782 177.300 -0.056 0.000 1.212 83 P CA 0.431 63.538 63.100 0.012 0.000 0.774 83 P CB -0.090 31.642 31.700 0.053 0.000 0.999 84 L N -0.477 120.674 121.223 -0.120 0.000 2.312 84 L HA 0.413 4.776 4.340 0.038 0.000 0.281 84 L C 1.984 178.839 176.870 -0.024 0.000 1.070 84 L CA -0.459 54.295 54.840 -0.142 0.000 0.805 84 L CB 0.898 42.757 42.059 -0.334 0.000 1.174 84 L HN -0.136 nan 8.230 nan 0.000 0.434 85 G N 2.569 111.399 108.800 0.050 0.000 2.511 85 G HA2 -0.030 3.953 3.960 0.038 0.000 0.217 85 G HA3 -0.030 3.953 3.960 0.038 0.000 0.217 85 G C 0.387 175.326 174.900 0.064 0.000 1.133 85 G CA 0.043 45.175 45.100 0.052 0.000 0.792 85 G HN 0.799 nan 8.290 nan 0.000 0.539 86 N N -1.895 116.879 118.700 0.125 0.000 3.039 86 N HA 0.078 4.841 4.740 0.038 0.000 0.257 86 N C -1.523 174.113 175.510 0.209 0.000 1.497 86 N CA -0.782 52.339 53.050 0.119 0.000 0.861 86 N CB 0.678 39.205 38.487 0.066 0.000 1.479 86 N HN -0.045 nan 8.380 nan 0.000 0.547 87 H N 0.116 119.215 119.070 0.049 0.000 2.732 87 H HA 0.155 4.733 4.556 0.036 0.000 0.351 87 H C -1.275 174.115 175.328 0.103 0.000 1.090 87 H CA 0.823 56.898 56.048 0.046 0.000 1.431 87 H CB 0.335 30.074 29.762 -0.038 0.000 1.447 87 H HN 0.431 nan 8.280 nan 0.000 0.582 88 Y N 3.472 123.417 120.300 -0.592 0.000 2.409 88 Y HA 0.341 4.913 4.550 0.036 0.000 0.343 88 Y C 0.556 176.115 175.900 -0.568 0.000 0.973 88 Y CA -0.873 56.967 58.100 -0.433 0.000 1.064 88 Y CB 1.207 39.504 38.460 -0.273 0.000 1.207 88 Y HN 0.523 nan 8.280 nan 0.000 0.452 89 R N 2.313 122.621 120.500 -0.320 0.000 2.410 89 R HA 0.353 4.716 4.340 0.038 0.000 0.288 89 R C -0.917 175.402 176.300 0.031 0.000 1.051 89 R CA -1.105 54.903 56.100 -0.153 0.000 1.021 89 R CB 1.051 31.160 30.300 -0.318 0.000 1.032 89 R HN 0.489 nan 8.270 nan 0.000 0.481 90 L N 3.025 124.306 121.223 0.097 0.000 2.410 90 L HA 0.031 4.394 4.340 0.038 0.000 0.273 90 L C 0.845 177.684 176.870 -0.052 0.000 1.144 90 L CA 0.796 55.559 54.840 -0.128 0.000 0.863 90 L CB 0.772 42.615 42.059 -0.359 0.000 1.140 90 L HN 0.569 nan 8.230 nan 0.000 0.463 91 K N 2.602 122.972 120.400 -0.050 0.000 2.325 91 K HA 0.255 4.598 4.320 0.038 0.000 0.203 91 K C -0.492 176.069 176.600 -0.065 0.000 1.128 91 K CA 0.896 57.176 56.287 -0.012 0.000 0.931 91 K CB 0.454 32.873 32.500 -0.134 0.000 1.125 91 K HN 0.820 nan 8.250 nan 0.000 0.487 92 Q N -1.356 118.388 119.800 -0.094 0.000 2.804 92 Q HA 0.416 4.779 4.340 0.038 0.000 0.302 92 Q C -1.403 174.617 176.000 0.034 0.000 0.885 92 Q CA -1.076 54.728 55.803 0.002 0.000 0.759 92 Q CB 0.915 29.661 28.738 0.012 0.000 1.465 92 Q HN 0.035 nan 8.270 nan 0.000 0.432 93 F N -1.237 118.698 119.950 -0.025 0.000 2.615 93 F HA 0.851 5.398 4.527 0.034 0.000 0.312 93 F C -1.203 174.460 175.800 -0.228 0.000 1.119 93 F CA -0.615 57.257 58.000 -0.213 0.000 0.979 93 F CB 1.593 40.409 39.000 -0.307 0.000 1.266 93 F HN 0.856 nan 8.300 nan 0.000 0.444 94 H N 0.324 119.338 119.070 -0.093 0.000 2.949 94 H HA 0.730 5.308 4.556 0.037 0.000 0.310 94 H C -2.024 172.959 175.328 -0.575 0.000 1.405 94 H CA -1.311 54.540 56.048 -0.328 0.000 1.253 94 H CB 2.073 31.630 29.762 -0.342 0.000 1.932 94 H HN 0.623 nan 8.280 nan 0.000 0.602 95 F N -0.403 119.288 119.950 -0.432 0.000 2.603 95 F HA 0.445 4.993 4.527 0.036 0.000 0.317 95 F C 0.018 175.674 175.800 -0.239 0.000 1.066 95 F CA -0.659 57.192 58.000 -0.249 0.000 0.941 95 F CB 2.041 40.910 39.000 -0.218 0.000 1.291 95 F HN 0.415 nan 8.300 nan 0.000 0.472 96 H N 0.386 119.651 119.070 0.324 0.000 2.679 96 H HA 0.426 5.005 4.556 0.039 0.000 0.360 96 H C -1.461 174.127 175.328 0.434 0.000 1.105 96 H CA -0.897 55.233 56.048 0.137 0.000 1.196 96 H CB 2.382 32.187 29.762 0.072 0.000 1.636 96 H HN 0.826 nan 8.280 nan 0.000 0.531 97 W N 1.242 122.783 121.300 0.401 0.000 2.959 97 W HA 0.655 5.337 4.660 0.037 0.000 0.358 97 W C -1.024 175.728 176.519 0.388 0.000 1.228 97 W CA -1.276 56.279 57.345 0.350 0.000 1.183 97 W CB 0.501 30.161 29.460 0.333 0.000 1.467 97 W HN 0.723 nan 8.180 nan 0.000 0.578 98 G N -0.665 108.407 108.800 0.453 0.000 2.667 98 G HA2 0.543 4.526 3.960 0.038 0.000 0.310 98 G HA3 0.543 4.526 3.960 0.038 0.000 0.310 98 G C -0.100 174.901 174.900 0.169 0.000 1.259 98 G CA -0.619 44.660 45.100 0.299 0.000 1.019 98 G HN 1.225 nan 8.290 nan 0.000 0.496 99 A N -0.873 121.978 122.820 0.052 0.000 2.235 99 A HA 0.477 4.820 4.320 0.038 0.000 0.208 99 A C 0.919 178.374 177.584 -0.215 0.000 1.172 99 A CA 1.009 53.071 52.037 0.042 0.000 0.786 99 A CB -0.240 18.875 19.000 0.192 0.000 0.804 99 A HN 0.586 nan 8.150 nan 0.000 0.479 100 T N -1.789 112.417 114.554 -0.580 0.000 2.821 100 T HA 0.274 4.647 4.350 0.038 0.000 0.306 100 T C -0.528 173.888 174.700 -0.473 0.000 1.313 100 T CA -0.589 61.155 62.100 -0.593 0.000 1.012 100 T CB 1.521 69.801 68.868 -0.980 0.000 1.298 100 T HN 0.034 nan 8.240 nan 0.000 0.502 101 D N 0.570 120.812 120.400 -0.263 0.000 2.312 101 D HA -0.042 4.621 4.640 0.038 0.000 0.211 101 D C 1.578 177.817 176.300 -0.101 0.000 0.964 101 D CA 0.724 54.642 54.000 -0.137 0.000 0.877 101 D CB 0.291 41.047 40.800 -0.073 0.000 0.924 101 D HN 0.435 nan 8.370 nan 0.000 0.515 102 E N -0.406 119.700 120.200 -0.157 0.000 2.427 102 E HA -0.011 4.362 4.350 0.038 0.000 0.196 102 E C 0.256 176.998 176.600 0.236 0.000 1.028 102 E CA 0.312 56.748 56.400 0.062 0.000 0.864 102 E CB 0.366 30.194 29.700 0.213 0.000 0.813 102 E HN 0.429 nan 8.360 nan 0.000 0.514 103 W N -2.947 118.367 121.300 0.025 0.000 2.989 103 W HA 0.528 5.211 4.660 0.038 0.000 0.344 103 W C 0.261 176.777 176.519 -0.005 0.000 1.233 103 W CA -0.361 56.956 57.345 -0.048 0.000 1.187 103 W CB 0.300 29.712 29.460 -0.080 0.000 1.443 103 W HN -0.114 nan 8.180 nan 0.000 0.573 104 G N 0.071 108.934 108.800 0.105 0.000 3.465 104 G HA2 0.116 4.099 3.960 0.038 0.000 0.219 104 G HA3 0.116 4.099 3.960 0.038 0.000 0.219 104 G C 0.096 175.050 174.900 0.089 0.000 0.984 104 G CA 0.042 45.217 45.100 0.126 0.000 0.864 104 G HN 1.176 nan 8.290 nan 0.000 0.485 105 S N 0.442 116.197 115.700 0.092 0.000 2.593 105 S HA 0.522 5.015 4.470 0.038 0.000 0.269 105 S C 0.845 175.481 174.600 0.059 0.000 1.334 105 S CA 0.511 58.827 58.200 0.194 0.000 1.015 105 S CB 2.069 65.498 63.200 0.382 0.000 0.912 105 S HN 0.299 nan 8.310 nan 0.000 0.541 106 E N 0.554 120.834 120.200 0.134 0.000 2.057 106 E HA 0.012 4.385 4.350 0.038 0.000 0.190 106 E C 0.047 176.650 176.600 0.004 0.000 0.969 106 E CA 0.646 57.070 56.400 0.039 0.000 0.812 106 E CB -0.127 29.562 29.700 -0.018 0.000 0.777 106 E HN 0.746 nan 8.360 nan 0.000 0.455 107 H N -0.555 118.615 119.070 0.167 0.000 2.546 107 H HA 0.431 5.010 4.556 0.038 0.000 0.365 107 H C -0.604 174.848 175.328 0.206 0.000 1.220 107 H CA 0.088 56.252 56.048 0.193 0.000 1.386 107 H CB 1.232 31.203 29.762 0.348 0.000 1.510 107 H HN 0.105 nan 8.280 nan 0.000 0.591 108 A N 1.353 124.289 122.820 0.194 0.000 2.427 108 A HA 0.420 4.763 4.320 0.038 0.000 0.298 108 A C -1.245 176.304 177.584 -0.059 0.000 1.036 108 A CA -0.640 51.397 52.037 -0.000 0.000 0.701 108 A CB 1.266 20.224 19.000 -0.070 0.000 1.250 108 A HN 0.544 nan 8.150 nan 0.000 0.412 109 V N 2.896 122.733 119.914 -0.128 0.000 2.334 109 V HA 0.391 4.534 4.120 0.038 0.000 0.267 109 V C -0.043 176.019 176.094 -0.053 0.000 1.040 109 V CA 0.199 62.411 62.300 -0.146 0.000 0.866 109 V CB -0.166 31.584 31.823 -0.121 0.000 1.019 109 V HN 0.961 nan 8.190 nan 0.000 0.468 110 D N 5.125 125.481 120.400 -0.073 0.000 2.705 110 D HA -0.188 4.475 4.640 0.038 0.000 0.240 110 D C 1.137 177.427 176.300 -0.015 0.000 1.137 110 D CA 1.249 55.236 54.000 -0.023 0.000 0.677 110 D CB -1.071 39.746 40.800 0.028 0.000 1.049 110 D HN 1.535 nan 8.370 nan 0.000 0.427 111 G N 0.282 109.061 108.800 -0.036 0.000 2.234 111 G HA2 -0.360 3.622 3.960 0.038 0.000 0.260 111 G HA3 -0.360 3.622 3.960 0.038 0.000 0.260 111 G C 0.184 175.072 174.900 -0.020 0.000 0.987 111 G CA 0.714 45.794 45.100 -0.033 0.000 0.625 111 G HN 0.757 nan 8.290 nan 0.000 0.532 112 H N 1.774 120.758 119.070 -0.143 0.000 2.580 112 H HA 0.535 5.114 4.556 0.038 0.000 0.322 112 H C 0.277 175.434 175.328 -0.285 0.000 1.082 112 H CA 0.664 56.577 56.048 -0.226 0.000 1.383 112 H CB 0.890 30.481 29.762 -0.285 0.000 1.450 112 H HN 0.340 nan 8.280 nan 0.000 0.505 113 T N 2.353 116.463 114.554 -0.740 0.000 2.885 113 T HA 0.355 4.728 4.350 0.038 0.000 0.285 113 T C -0.820 173.386 174.700 -0.824 0.000 1.019 113 T CA -0.765 60.982 62.100 -0.588 0.000 1.010 113 T CB 1.348 70.090 68.868 -0.209 0.000 1.022 113 T HN 0.415 nan 8.240 nan 0.000 0.466 114 Y N 1.307 121.448 120.300 -0.265 0.000 2.534 114 Y HA 0.405 4.978 4.550 0.039 0.000 0.329 114 Y C -1.324 174.603 175.900 0.046 0.000 1.154 114 Y CA -2.501 55.547 58.100 -0.086 0.000 1.192 114 Y CB 1.416 39.900 38.460 0.041 0.000 1.275 114 Y HN 0.408 nan 8.280 nan 0.000 0.491 115 P HA -0.049 nan 4.420 nan 0.000 0.223 115 P C -0.305 177.140 177.300 0.242 0.000 1.144 115 P CA 1.472 64.668 63.100 0.160 0.000 0.783 115 P CB 0.513 32.268 31.700 0.093 0.000 0.771 116 A N -1.448 121.560 122.820 0.315 0.000 2.566 116 A HA 0.586 4.929 4.320 0.038 0.000 0.290 116 A C -1.676 176.132 177.584 0.373 0.000 1.071 116 A CA -0.608 51.669 52.037 0.400 0.000 0.658 116 A CB 1.178 20.447 19.000 0.448 0.000 1.285 116 A HN -0.040 nan 8.150 nan 0.000 0.427 117 E N 0.452 120.869 120.200 0.360 0.000 2.308 117 E HA 0.539 4.912 4.350 0.038 0.000 0.275 117 E C -1.840 174.789 176.600 0.048 0.000 0.890 117 E CA -0.588 55.923 56.400 0.186 0.000 0.754 117 E CB 1.763 31.556 29.700 0.154 0.000 1.207 117 E HN 0.691 nan 8.360 nan 0.000 0.426 118 L N 4.966 126.128 121.223 -0.102 0.000 2.309 118 L HA 0.459 4.822 4.340 0.038 0.000 0.282 118 L C -1.194 175.541 176.870 -0.225 0.000 1.036 118 L CA -0.512 54.088 54.840 -0.399 0.000 0.806 118 L CB 0.938 42.733 42.059 -0.441 0.000 1.220 118 L HN 0.797 nan 8.230 nan 0.000 0.429 119 H N 5.686 124.478 119.070 -0.463 0.000 2.638 119 H HA 0.319 4.897 4.556 0.037 0.000 0.317 119 H C -0.800 174.270 175.328 -0.430 0.000 1.006 119 H CA -0.805 55.016 56.048 -0.379 0.000 1.222 119 H CB 1.633 31.189 29.762 -0.342 0.000 1.419 119 H HN 0.453 nan 8.280 nan 0.000 0.489 120 L N 4.944 126.083 121.223 -0.140 0.000 2.288 120 L HA 0.187 4.550 4.340 0.038 0.000 0.283 120 L C -0.317 176.453 176.870 -0.166 0.000 1.072 120 L CA -0.554 54.179 54.840 -0.178 0.000 0.862 120 L CB 0.653 42.627 42.059 -0.141 0.000 1.245 120 L HN 0.372 nan 8.230 nan 0.000 0.432 121 V N 2.773 122.597 119.914 -0.151 0.000 2.455 121 V HA 0.211 4.354 4.120 0.038 0.000 0.273 121 V C -0.222 175.801 176.094 -0.118 0.000 1.045 121 V CA -0.440 61.846 62.300 -0.023 0.000 0.976 121 V CB 0.433 32.358 31.823 0.170 0.000 0.993 121 V HN 0.589 nan 8.190 nan 0.000 0.475 122 H N 3.690 122.838 119.070 0.129 0.000 2.622 122 H HA 0.631 5.210 4.556 0.037 0.000 0.363 122 H C -0.611 174.955 175.328 0.396 0.000 1.151 122 H CA -0.663 55.503 56.048 0.197 0.000 1.184 122 H CB 1.570 31.378 29.762 0.077 0.000 1.643 122 H HN 0.790 nan 8.280 nan 0.000 0.531 123 W N 1.617 123.124 121.300 0.345 0.000 2.736 123 W HA 0.369 5.049 4.660 0.034 0.000 0.335 123 W C -0.679 175.810 176.519 -0.051 0.000 1.059 123 W CA -0.992 56.493 57.345 0.233 0.000 1.226 123 W CB 0.928 30.563 29.460 0.292 0.000 1.416 123 W HN 0.501 nan 8.180 nan 0.000 0.505 124 N N 2.726 121.204 118.700 -0.369 0.000 2.454 124 N HA -0.088 4.675 4.740 0.038 0.000 0.285 124 N C 1.351 176.620 175.510 -0.401 0.000 1.233 124 N CA 0.771 53.248 53.050 -0.954 0.000 1.036 124 N CB 0.504 38.503 38.487 -0.813 0.000 1.423 124 N HN 0.487 nan 8.380 nan 0.000 0.495 125 S N 1.107 116.364 115.700 -0.737 0.000 2.474 125 S HA -0.094 4.399 4.470 0.038 0.000 0.235 125 S C 1.500 175.982 174.600 -0.197 0.000 0.997 125 S CA 0.962 58.761 58.200 -0.668 0.000 0.949 125 S CB -0.086 62.604 63.200 -0.849 0.000 0.766 125 S HN 0.441 nan 8.310 nan 0.000 0.517 126 T N 1.954 116.379 114.554 -0.215 0.000 2.896 126 T HA 0.112 4.485 4.350 0.038 0.000 0.263 126 T C 1.664 176.282 174.700 -0.137 0.000 1.050 126 T CA 0.830 62.848 62.100 -0.138 0.000 1.140 126 T CB -0.036 68.755 68.868 -0.128 0.000 0.877 126 T HN 0.366 nan 8.240 nan 0.000 0.457 127 K N -0.137 120.136 120.400 -0.212 0.000 2.308 127 K HA 0.203 4.546 4.320 0.038 0.000 0.197 127 K C -0.172 176.144 176.600 -0.473 0.000 1.049 127 K CA 0.470 56.533 56.287 -0.373 0.000 0.991 127 K CB 0.193 32.368 32.500 -0.542 0.000 0.836 127 K HN 0.352 nan 8.250 nan 0.000 0.500 128 Y N 0.863 121.217 120.300 0.090 0.000 2.509 128 Y HA 0.203 4.775 4.550 0.037 0.000 0.341 128 Y C 1.659 177.714 175.900 0.259 0.000 1.038 128 Y CA -1.164 57.030 58.100 0.157 0.000 1.089 128 Y CB 1.651 40.211 38.460 0.165 0.000 1.241 128 Y HN -0.047 nan 8.280 nan 0.000 0.468 129 E N 1.286 121.695 120.200 0.349 0.000 2.152 129 E HA -0.125 4.248 4.350 0.038 0.000 0.192 129 E C -0.554 176.165 176.600 0.199 0.000 0.983 129 E CA 1.110 57.653 56.400 0.239 0.000 0.818 129 E CB 0.240 30.023 29.700 0.138 0.000 0.758 129 E HN 0.836 nan 8.360 nan 0.000 0.467 130 N N -3.032 115.676 118.700 0.014 0.000 2.825 130 N HA -0.021 4.742 4.740 0.038 0.000 0.253 130 N C -0.186 174.863 175.510 -0.767 0.000 1.426 130 N CA -0.671 52.127 53.050 -0.420 0.000 0.851 130 N CB -0.061 38.297 38.487 -0.214 0.000 1.470 130 N HN -0.107 nan 8.380 nan 0.000 0.517 131 Y N 0.541 120.018 120.300 -1.373 0.000 2.207 131 Y HA -0.075 4.501 4.550 0.042 0.000 0.287 131 Y C 1.414 177.022 175.900 -0.487 0.000 1.156 131 Y CA 1.842 59.269 58.100 -1.121 0.000 1.182 131 Y CB 0.010 37.851 38.460 -1.032 0.000 0.979 131 Y HN 0.612 nan 8.280 nan 0.000 0.521 132 K N 0.487 120.670 120.400 -0.361 0.000 2.147 132 K HA -0.113 4.230 4.320 0.038 0.000 0.205 132 K C 1.961 178.356 176.600 -0.343 0.000 1.049 132 K CA 1.700 57.800 56.287 -0.313 0.000 0.936 132 K CB -0.119 32.294 32.500 -0.145 0.000 0.722 132 K HN 0.320 nan 8.250 nan 0.000 0.446 133 K N -0.325 119.879 120.400 -0.327 0.000 2.098 133 K HA 0.104 4.447 4.320 0.038 0.000 0.203 133 K C 2.168 178.383 176.600 -0.642 0.000 1.051 133 K CA 0.898 56.974 56.287 -0.352 0.000 0.957 133 K CB -0.042 32.345 32.500 -0.189 0.000 0.738 133 K HN 0.099 nan 8.250 nan 0.000 0.447 134 A N 1.821 124.299 122.820 -0.570 0.000 1.877 134 A HA -0.183 4.160 4.320 0.038 0.000 0.216 134 A C 2.184 179.512 177.584 -0.427 0.000 1.186 134 A CA 2.120 53.820 52.037 -0.561 0.000 0.620 134 A CB -0.819 18.262 19.000 0.135 0.000 0.822 134 A HN 0.371 nan 8.150 nan 0.000 0.443 135 S N -0.095 115.329 115.700 -0.459 0.000 2.440 135 S HA -0.143 4.350 4.470 0.038 0.000 0.240 135 S C 1.299 175.745 174.600 -0.257 0.000 1.014 135 S CA 1.631 59.594 58.200 -0.394 0.000 0.980 135 S CB -0.956 61.866 63.200 -0.629 0.000 0.775 135 S HN 1.175 nan 8.310 nan 0.000 0.499 136 V N -2.607 117.132 119.914 -0.291 0.000 3.477 136 V HA 0.574 4.717 4.120 0.038 0.000 0.297 136 V C 0.949 176.923 176.094 -0.199 0.000 1.433 136 V CA -0.281 61.902 62.300 -0.194 0.000 1.052 136 V CB -0.501 31.224 31.823 -0.163 0.000 0.895 136 V HN 0.403 nan 8.190 nan 0.000 0.438 137 G N -0.040 108.545 108.800 -0.358 0.000 2.562 137 G HA2 0.339 4.322 3.960 0.038 0.000 0.275 137 G HA3 0.339 4.322 3.960 0.038 0.000 0.275 137 G C 0.466 175.403 174.900 0.061 0.000 1.196 137 G CA 0.296 45.221 45.100 -0.293 0.000 0.908 137 G HN 0.306 nan 8.290 nan 0.000 0.524 138 E N -0.424 119.925 120.200 0.248 0.000 2.085 138 E HA -0.145 4.228 4.350 0.038 0.000 0.194 138 E C 0.789 177.508 176.600 0.198 0.000 0.994 138 E CA 1.348 57.863 56.400 0.192 0.000 0.801 138 E CB 0.027 29.827 29.700 0.167 0.000 0.743 138 E HN 0.555 nan 8.360 nan 0.000 0.453 139 N N -1.547 117.330 118.700 0.296 0.000 2.517 139 N HA 0.158 4.921 4.740 0.038 0.000 0.285 139 N C 0.262 175.973 175.510 0.335 0.000 1.528 139 N CA 0.062 53.263 53.050 0.251 0.000 0.892 139 N CB 1.485 40.077 38.487 0.176 0.000 1.356 139 N HN 0.108 nan 8.380 nan 0.000 0.495 140 G N -0.123 108.892 108.800 0.357 0.000 2.484 140 G HA2 0.083 4.066 3.960 0.038 0.000 0.218 140 G HA3 0.083 4.066 3.960 0.038 0.000 0.218 140 G C 0.351 175.425 174.900 0.290 0.000 1.130 140 G CA 0.654 45.944 45.100 0.317 0.000 0.784 140 G HN 0.162 nan 8.290 nan 0.000 0.543 141 L N -0.979 120.418 121.223 0.290 0.000 2.327 141 L HA 0.778 5.141 4.340 0.038 0.000 0.258 141 L C -0.783 176.208 176.870 0.202 0.000 1.024 141 L CA -1.243 53.775 54.840 0.296 0.000 0.825 141 L CB 2.467 44.578 42.059 0.088 0.000 1.386 141 L HN -0.024 nan 8.230 nan 0.000 0.417 142 A N 1.293 124.144 122.820 0.051 0.000 2.442 142 A HA 0.714 5.057 4.320 0.038 0.000 0.284 142 A C -1.372 176.083 177.584 -0.214 0.000 1.058 142 A CA -0.379 51.484 52.037 -0.291 0.000 0.738 142 A CB 1.484 20.072 19.000 -0.687 0.000 1.242 142 A HN 0.296 nan 8.150 nan 0.000 0.421 143 V N 3.722 123.362 119.914 -0.458 0.000 2.495 143 V HA 0.479 4.622 4.120 0.038 0.000 0.298 143 V C -0.168 175.738 176.094 -0.314 0.000 1.031 143 V CA -0.415 61.621 62.300 -0.440 0.000 0.871 143 V CB 1.761 32.987 31.823 -0.995 0.000 0.988 143 V HN 0.773 nan 8.190 nan 0.000 0.432 144 I N 3.605 124.103 120.570 -0.121 0.000 2.321 144 I HA 0.528 4.721 4.170 0.038 0.000 0.291 144 I C 0.827 176.942 176.117 -0.004 0.000 0.998 144 I CA -0.093 61.164 61.300 -0.072 0.000 1.227 144 I CB 1.565 39.534 38.000 -0.053 0.000 1.368 144 I HN 0.754 nan 8.210 nan 0.000 0.466 145 G N 5.702 114.530 108.800 0.047 0.000 2.343 145 G HA2 0.571 4.554 3.960 0.038 0.000 0.319 145 G HA3 0.571 4.554 3.960 0.038 0.000 0.319 145 G C -0.898 173.887 174.900 -0.191 0.000 1.126 145 G CA -0.273 44.867 45.100 0.067 0.000 0.889 145 G HN 0.357 nan 8.290 nan 0.000 0.457 146 V N 2.926 122.707 119.914 -0.222 0.000 2.443 146 V HA 0.371 4.514 4.120 0.038 0.000 0.293 146 V C -0.700 175.229 176.094 -0.275 0.000 1.021 146 V CA -0.789 61.363 62.300 -0.247 0.000 0.848 146 V CB 0.996 32.745 31.823 -0.124 0.000 0.998 146 V HN 0.598 nan 8.190 nan 0.000 0.424 147 F N 4.764 124.693 119.950 -0.034 0.000 2.418 147 F HA 0.503 5.054 4.527 0.040 0.000 0.341 147 F C 0.097 175.829 175.800 -0.115 0.000 1.120 147 F CA -0.430 57.488 58.000 -0.138 0.000 1.232 147 F CB 0.517 39.172 39.000 -0.574 0.000 1.175 147 F HN 0.185 nan 8.300 nan 0.000 0.569 148 L N 3.010 124.330 121.223 0.162 0.000 2.329 148 L HA 0.507 4.869 4.340 0.038 0.000 0.279 148 L C -0.488 176.475 176.870 0.156 0.000 1.014 148 L CA -0.798 54.122 54.840 0.132 0.000 0.814 148 L CB 1.791 43.944 42.059 0.158 0.000 1.257 148 L HN 0.652 nan 8.230 nan 0.000 0.424 149 K N 2.398 122.877 120.400 0.131 0.000 2.469 149 K HA 0.650 4.993 4.320 0.038 0.000 0.254 149 K C -1.259 175.408 176.600 0.110 0.000 0.939 149 K CA -1.040 55.357 56.287 0.183 0.000 0.812 149 K CB 1.704 34.348 32.500 0.239 0.000 1.301 149 K HN 0.108 nan 8.250 nan 0.000 0.433 150 L N 1.768 123.049 121.223 0.096 0.000 2.514 150 L HA 0.324 4.687 4.340 0.038 0.000 0.280 150 L C 0.955 177.860 176.870 0.060 0.000 1.223 150 L CA 1.780 56.650 54.840 0.049 0.000 0.864 150 L CB 0.546 42.627 42.059 0.036 0.000 1.118 150 L HN 1.095 nan 8.230 nan 0.000 0.494 151 G N 1.213 110.040 108.800 0.045 0.000 2.593 151 G HA2 0.463 4.446 3.960 0.038 0.000 0.103 151 G HA3 0.463 4.446 3.960 0.038 0.000 0.103 151 G C -1.230 173.702 174.900 0.052 0.000 1.103 151 G CA -0.065 45.065 45.100 0.051 0.000 1.109 151 G HN 0.782 nan 8.290 nan 0.000 0.516 152 A N 0.201 123.056 122.820 0.059 0.000 2.425 152 A HA 0.542 4.885 4.320 0.038 0.000 0.249 152 A C 0.557 178.198 177.584 0.096 0.000 1.084 152 A CA -0.038 52.041 52.037 0.071 0.000 0.781 152 A CB -0.234 18.798 19.000 0.053 0.000 1.019 152 A HN 0.949 nan 8.150 nan 0.000 0.490 153 H N 0.819 119.905 119.070 0.026 0.000 3.016 153 H HA -0.052 4.527 4.556 0.038 0.000 0.345 153 H C -0.654 174.718 175.328 0.074 0.000 1.066 153 H CA 1.327 57.399 56.048 0.041 0.000 1.390 153 H CB 0.198 29.972 29.762 0.020 0.000 1.344 153 H HN 0.782 nan 8.280 nan 0.000 0.605 154 H N 4.790 123.534 119.070 -0.543 0.000 2.718 154 H HA 0.093 4.671 4.556 0.037 0.000 0.295 154 H C 0.805 175.983 175.328 -0.251 0.000 1.051 154 H CA -0.838 55.053 56.048 -0.261 0.000 1.260 154 H CB 0.647 30.322 29.762 -0.145 0.000 1.403 154 H HN 0.623 nan 8.280 nan 0.000 0.488 155 Q N 3.351 123.155 119.800 0.006 0.000 2.029 155 Q HA -0.230 4.133 4.340 0.038 0.000 0.209 155 Q C 2.209 178.346 176.000 0.228 0.000 0.999 155 Q CA 1.799 57.694 55.803 0.153 0.000 0.857 155 Q CB -0.676 28.124 28.738 0.103 0.000 0.926 155 Q HN 0.810 nan 8.270 nan 0.000 0.415 156 A N 0.729 123.729 122.820 0.300 0.000 1.940 156 A HA -0.170 4.173 4.320 0.038 0.000 0.219 156 A C 2.143 180.010 177.584 0.471 0.000 1.176 156 A CA 1.557 53.823 52.037 0.382 0.000 0.631 156 A CB -0.665 18.544 19.000 0.349 0.000 0.814 156 A HN 0.337 nan 8.150 nan 0.000 0.446 157 L N -0.910 120.558 121.223 0.409 0.000 2.291 157 L HA -0.082 4.281 4.340 0.038 0.000 0.214 157 L C 2.273 179.223 176.870 0.133 0.000 1.120 157 L CA 2.033 57.000 54.840 0.211 0.000 0.799 157 L CB -0.394 41.653 42.059 -0.020 0.000 0.925 157 L HN 0.424 nan 8.230 nan 0.000 0.446 158 Q N 0.120 120.002 119.800 0.136 0.000 2.170 158 Q HA -0.208 4.155 4.340 0.038 0.000 0.203 158 Q C 2.059 178.114 176.000 0.092 0.000 0.976 158 Q CA 1.705 57.574 55.803 0.111 0.000 0.858 158 Q CB -0.075 28.781 28.738 0.196 0.000 0.907 158 Q HN 0.500 nan 8.270 nan 0.000 0.433 159 K N -0.340 120.141 120.400 0.134 0.000 2.063 159 K HA -0.148 4.195 4.320 0.038 0.000 0.208 159 K C 2.055 178.640 176.600 -0.025 0.000 1.048 159 K CA 1.549 57.889 56.287 0.087 0.000 0.928 159 K CB -0.288 32.321 32.500 0.182 0.000 0.713 159 K HN 0.259 nan 8.250 nan 0.000 0.442 160 L N 0.616 121.803 121.223 -0.059 0.000 2.027 160 L HA -0.159 4.204 4.340 0.038 0.000 0.206 160 L C 2.450 179.211 176.870 -0.181 0.000 1.074 160 L CA 0.837 55.593 54.840 -0.141 0.000 0.745 160 L CB -0.747 41.277 42.059 -0.058 0.000 0.898 160 L HN -0.041 nan 8.230 nan 0.000 0.433 161 V N 0.006 119.852 119.914 -0.113 0.000 2.324 161 V HA -0.319 3.824 4.120 0.038 0.000 0.250 161 V C 1.999 178.016 176.094 -0.128 0.000 1.060 161 V CA 1.954 64.177 62.300 -0.128 0.000 1.042 161 V CB -0.639 31.157 31.823 -0.046 0.000 0.650 161 V HN 0.442 nan 8.190 nan 0.000 0.450 162 D N -0.002 120.353 120.400 -0.076 0.000 2.351 162 D HA -0.095 4.568 4.640 0.038 0.000 0.216 162 D C 1.788 178.034 176.300 -0.089 0.000 0.968 162 D CA 1.583 55.546 54.000 -0.061 0.000 0.899 162 D CB 0.091 40.879 40.800 -0.020 0.000 0.907 162 D HN 0.593 nan 8.370 nan 0.000 0.514 163 V N -2.572 117.262 119.914 -0.133 0.000 3.528 163 V HA 0.170 4.313 4.120 0.038 0.000 0.294 163 V C 1.956 177.939 176.094 -0.185 0.000 1.404 163 V CA 0.008 62.228 62.300 -0.133 0.000 1.065 163 V CB -0.377 31.377 31.823 -0.115 0.000 0.904 163 V HN -0.014 nan 8.190 nan 0.000 0.435 164 L N 0.334 121.395 121.223 -0.271 0.000 2.127 164 L HA -0.020 4.343 4.340 0.038 0.000 0.211 164 L C -0.059 176.677 176.870 -0.225 0.000 1.089 164 L CA 1.746 56.378 54.840 -0.346 0.000 0.757 164 L CB -1.760 40.003 42.059 -0.493 0.000 0.899 164 L HN 0.364 nan 8.230 nan 0.000 0.434 165 P HA -0.157 nan 4.420 nan 0.000 0.223 165 P C 1.146 178.388 177.300 -0.096 0.000 1.144 165 P CA 1.051 64.080 63.100 -0.119 0.000 0.783 165 P CB 0.047 31.694 31.700 -0.088 0.000 0.771 166 E N -0.893 119.253 120.200 -0.090 0.000 2.435 166 E HA 0.005 4.378 4.350 0.038 0.000 0.195 166 E C 0.992 177.568 176.600 -0.040 0.000 1.029 166 E CA 0.683 57.052 56.400 -0.052 0.000 0.865 166 E CB 0.122 29.797 29.700 -0.042 0.000 0.833 166 E HN 0.240 nan 8.360 nan 0.000 0.510 167 V N -2.116 117.750 119.914 -0.081 0.000 2.838 167 V HA 0.347 4.490 4.120 0.038 0.000 0.363 167 V C 1.337 177.374 176.094 -0.096 0.000 1.324 167 V CA -0.530 61.739 62.300 -0.051 0.000 1.220 167 V CB 0.257 32.061 31.823 -0.032 0.000 1.328 167 V HN -0.092 nan 8.190 nan 0.000 0.595 168 R N 0.102 120.503 120.500 -0.165 0.000 2.083 168 R HA -0.024 4.339 4.340 0.038 0.000 0.237 168 R C 0.253 176.378 176.300 -0.292 0.000 1.137 168 R CA 1.610 57.540 56.100 -0.283 0.000 0.951 168 R CB -0.227 29.809 30.300 -0.440 0.000 0.851 168 R HN 0.708 nan 8.270 nan 0.000 0.434 169 H N 0.984 120.063 119.070 0.015 0.000 2.511 169 H HA 0.099 4.678 4.556 0.038 0.000 0.346 169 H C -0.186 175.175 175.328 0.054 0.000 1.128 169 H CA -0.646 55.424 56.048 0.036 0.000 1.342 169 H CB 0.734 30.519 29.762 0.038 0.000 1.470 169 H HN 0.080 nan 8.280 nan 0.000 0.546 170 K N 1.883 122.393 120.400 0.182 0.000 2.440 170 K HA -0.123 4.220 4.320 0.038 0.000 0.270 170 K C -0.415 176.301 176.600 0.194 0.000 0.980 170 K CA 0.142 56.523 56.287 0.155 0.000 0.953 170 K CB 0.434 33.025 32.500 0.152 0.000 0.925 170 K HN 0.762 nan 8.250 nan 0.000 0.497 171 D N -0.784 119.772 120.400 0.260 0.000 2.837 171 D HA -0.140 4.523 4.640 0.038 0.000 0.195 171 D C -0.619 175.833 176.300 0.254 0.000 1.033 171 D CA 1.686 55.872 54.000 0.311 0.000 1.021 171 D CB -1.234 39.684 40.800 0.196 0.000 1.101 171 D HN 0.790 nan 8.370 nan 0.000 0.431 172 T N 1.848 116.535 114.554 0.222 0.000 2.907 172 T HA 0.379 4.752 4.350 0.038 0.000 0.298 172 T C 0.501 175.325 174.700 0.206 0.000 1.017 172 T CA -0.166 62.031 62.100 0.162 0.000 1.118 172 T CB 1.975 70.926 68.868 0.139 0.000 0.948 172 T HN 0.177 nan 8.240 nan 0.000 0.531 173 Q N 0.717 120.593 119.800 0.128 0.000 2.615 173 Q HA 0.741 5.104 4.340 0.038 0.000 0.298 173 Q C -1.472 174.567 176.000 0.066 0.000 1.023 173 Q CA -1.050 54.847 55.803 0.157 0.000 0.768 173 Q CB 1.613 30.416 28.738 0.109 0.000 1.500 173 Q HN 0.561 nan 8.270 nan 0.000 0.441 174 V N -3.649 116.316 119.914 0.085 0.000 3.087 174 V HA 0.942 5.085 4.120 0.038 0.000 0.306 174 V C -0.466 175.662 176.094 0.057 0.000 1.187 174 V CA -0.547 61.774 62.300 0.034 0.000 0.999 174 V CB 1.280 33.110 31.823 0.011 0.000 1.049 174 V HN 1.169 nan 8.190 nan 0.000 0.431 175 A N 4.702 127.534 122.820 0.019 0.000 2.386 175 A HA 0.826 5.169 4.320 0.038 0.000 0.248 175 A C 0.076 177.668 177.584 0.012 0.000 1.082 175 A CA -0.355 51.699 52.037 0.028 0.000 0.789 175 A CB 0.564 19.565 19.000 0.001 0.000 1.025 175 A HN 0.936 nan 8.150 nan 0.000 0.490 176 M N 0.062 119.663 119.600 0.001 0.000 2.424 176 M HA 0.733 5.236 4.480 0.038 0.000 0.243 176 M C 0.331 176.621 176.300 -0.017 0.000 0.874 176 M CA 0.014 55.292 55.300 -0.037 0.000 1.442 176 M CB 1.088 33.621 32.600 -0.111 0.000 1.345 176 M HN 1.299 nan 8.290 nan 0.000 0.767 177 G N 1.173 109.966 108.800 -0.011 0.000 2.050 177 G HA2 0.391 4.374 3.960 0.038 0.000 0.274 177 G HA3 0.391 4.374 3.960 0.038 0.000 0.274 177 G C -1.758 173.188 174.900 0.077 0.000 1.733 177 G CA -0.478 44.636 45.100 0.024 0.000 0.905 177 G HN 0.963 nan 8.290 nan 0.000 0.728 178 D N -0.908 119.542 120.400 0.084 0.000 3.688 178 D HA -0.025 4.638 4.640 0.038 0.000 0.214 178 D C -0.695 175.752 176.300 0.245 0.000 1.071 178 D CA 1.021 55.104 54.000 0.138 0.000 1.124 178 D CB -0.963 39.901 40.800 0.108 0.000 0.760 178 D HN 1.023 nan 8.370 nan 0.000 0.383 179 F N 1.587 121.602 119.950 0.109 0.000 2.573 179 F HA 0.345 4.891 4.527 0.031 0.000 0.316 179 F C -1.341 174.632 175.800 0.288 0.000 1.148 179 F CA -1.212 56.894 58.000 0.178 0.000 0.940 179 F CB 2.030 41.136 39.000 0.175 0.000 1.214 179 F HN 0.235 nan 8.300 nan 0.000 0.448 180 D N 7.849 128.046 120.400 -0.337 0.000 2.359 180 D HA 0.368 5.031 4.640 0.038 0.000 0.230 180 D C -1.969 174.125 176.300 -0.344 0.000 1.118 180 D CA -2.342 51.566 54.000 -0.152 0.000 0.844 180 D CB 2.176 42.920 40.800 -0.094 0.000 1.059 180 D HN 0.230 nan 8.370 nan 0.000 0.493 181 P HA -0.108 nan 4.420 nan 0.000 0.218 181 P C 1.285 178.491 177.300 -0.157 0.000 1.148 181 P CA 0.797 63.744 63.100 -0.253 0.000 0.822 181 P CB 0.321 31.663 31.700 -0.597 0.000 0.784 182 S N -1.168 114.569 115.700 0.061 0.000 2.423 182 S HA -0.217 4.276 4.470 0.038 0.000 0.238 182 S C 1.805 176.403 174.600 -0.003 0.000 1.028 182 S CA 1.256 59.507 58.200 0.086 0.000 1.000 182 S CB -1.570 61.691 63.200 0.101 0.000 0.797 182 S HN 0.287 nan 8.310 nan 0.000 0.487 183 C N 0.897 120.158 119.300 -0.065 0.000 2.449 183 C HA 0.123 4.606 4.460 0.038 0.000 0.283 183 C C 1.891 176.949 174.990 0.114 0.000 1.453 183 C CA 0.360 59.370 59.018 -0.014 0.000 1.779 183 C CB -1.464 26.215 27.740 -0.101 0.000 1.779 183 C HN 0.547 nan 8.230 nan 0.000 0.546 184 L N -0.784 120.455 121.223 0.026 0.000 2.640 184 L HA 0.232 4.595 4.340 0.038 0.000 0.230 184 L C 0.620 177.489 176.870 -0.001 0.000 1.123 184 L CA 0.170 55.013 54.840 0.005 0.000 0.900 184 L CB -0.202 41.790 42.059 -0.112 0.000 1.146 184 L HN 0.338 nan 8.230 nan 0.000 0.484 185 M N 0.979 120.588 119.600 0.015 0.000 2.423 185 M HA 0.381 4.884 4.480 0.038 0.000 0.335 185 M C -2.182 174.139 176.300 0.034 0.000 1.177 185 M CA -1.761 53.543 55.300 0.007 0.000 1.038 185 M CB 1.401 33.998 32.600 -0.004 0.000 1.641 185 M HN -0.254 nan 8.290 nan 0.000 0.455 186 P HA 0.157 nan 4.420 nan 0.000 0.274 186 P C -0.296 177.008 177.300 0.006 0.000 1.246 186 P CA -0.115 63.001 63.100 0.025 0.000 0.795 186 P CB 0.683 32.395 31.700 0.019 0.000 1.006 187 A N 1.229 124.050 122.820 0.001 0.000 1.873 187 A HA -0.080 4.263 4.320 0.038 0.000 0.215 187 A C 1.353 178.925 177.584 -0.019 0.000 1.186 187 A CA 1.069 53.100 52.037 -0.010 0.000 0.616 187 A CB -1.084 17.909 19.000 -0.011 0.000 0.823 187 A HN 0.703 nan 8.150 nan 0.000 0.442 188 C N 1.697 120.981 119.300 -0.027 0.000 2.629 188 C HA 0.419 4.902 4.460 0.038 0.000 0.410 188 C C 0.946 175.912 174.990 -0.041 0.000 1.339 188 C CA -0.623 58.367 59.018 -0.046 0.000 1.810 188 C CB -0.738 26.956 27.740 -0.075 0.000 2.549 188 C HN 0.428 nan 8.230 nan 0.000 0.589 189 R N 3.537 124.021 120.500 -0.027 0.000 2.694 189 R HA 0.216 4.579 4.340 0.038 0.000 0.334 189 R C -0.368 175.976 176.300 0.074 0.000 1.143 189 R CA -0.212 55.894 56.100 0.010 0.000 1.073 189 R CB -0.436 29.871 30.300 0.012 0.000 1.366 189 R HN 0.746 nan 8.270 nan 0.000 0.577 190 D N 1.704 122.071 120.400 -0.055 0.000 2.389 190 D HA 0.113 4.776 4.640 0.038 0.000 0.247 190 D C 0.193 176.464 176.300 -0.049 0.000 1.128 190 D CA 0.426 54.335 54.000 -0.152 0.000 0.884 190 D CB 0.588 41.000 40.800 -0.647 0.000 1.194 190 D HN 0.144 nan 8.370 nan 0.000 0.441 191 Y N -0.922 119.368 120.300 -0.017 0.000 2.669 191 Y HA 0.683 5.257 4.550 0.040 0.000 0.335 191 Y C -1.277 174.691 175.900 0.113 0.000 1.116 191 Y CA -1.435 56.687 58.100 0.038 0.000 1.081 191 Y CB 1.182 39.682 38.460 0.066 0.000 1.297 191 Y HN 0.220 nan 8.280 nan 0.000 0.484 192 W N 0.980 122.570 121.300 0.484 0.000 2.666 192 W HA 0.594 5.277 4.660 0.038 0.000 0.334 192 W C -0.818 175.952 176.519 0.418 0.000 1.051 192 W CA -0.681 56.858 57.345 0.323 0.000 1.224 192 W CB 2.337 31.983 29.460 0.311 0.000 1.405 192 W HN 0.716 nan 8.180 nan 0.000 0.513 193 T N 3.219 118.110 114.554 0.562 0.000 2.912 193 T HA 0.700 5.073 4.350 0.038 0.000 0.299 193 T C -1.582 173.405 174.700 0.478 0.000 1.052 193 T CA -0.162 62.233 62.100 0.492 0.000 0.996 193 T CB 1.424 70.549 68.868 0.428 0.000 1.070 193 T HN 0.341 nan 8.240 nan 0.000 0.465 194 Y N 1.242 121.700 120.300 0.263 0.000 2.702 194 Y HA 0.724 5.298 4.550 0.039 0.000 0.336 194 Y C -3.453 172.599 175.900 0.252 0.000 1.203 194 Y CA -2.486 55.740 58.100 0.210 0.000 1.072 194 Y CB 0.347 38.912 38.460 0.174 0.000 1.327 194 Y HN 0.439 nan 8.280 nan 0.000 0.456 195 P HA 0.551 nan 4.420 nan 0.000 0.287 195 P C -0.390 177.020 177.300 0.185 0.000 1.281 195 P CA 0.269 63.444 63.100 0.126 0.000 0.781 195 P CB 1.665 33.466 31.700 0.168 0.000 0.903 196 G N 1.184 110.103 108.800 0.199 0.000 3.058 196 G HA2 0.708 4.690 3.960 0.038 0.000 0.282 196 G HA3 0.708 4.690 3.960 0.038 0.000 0.282 196 G C -1.038 174.080 174.900 0.363 0.000 1.248 196 G CA -0.522 44.783 45.100 0.343 0.000 0.822 196 G HN 0.545 nan 8.290 nan 0.000 0.579 197 S N -1.655 114.318 115.700 0.455 0.000 2.720 197 S HA 0.722 5.215 4.470 0.038 0.000 0.287 197 S C -0.662 174.190 174.600 0.420 0.000 1.168 197 S CA -0.785 57.607 58.200 0.321 0.000 0.832 197 S CB 0.988 64.305 63.200 0.195 0.000 1.166 197 S HN 0.588 nan 8.310 nan 0.000 0.493 198 L N 1.320 122.701 121.223 0.262 0.000 2.452 198 L HA 0.393 4.756 4.340 0.038 0.000 0.267 198 L C 1.285 178.316 176.870 0.268 0.000 1.188 198 L CA -0.146 54.860 54.840 0.276 0.000 0.821 198 L CB 0.739 42.892 42.059 0.157 0.000 1.102 198 L HN 1.047 nan 8.230 nan 0.000 0.470 199 T N -2.886 111.856 114.554 0.313 0.000 3.258 199 T HA 0.259 4.632 4.350 0.038 0.000 0.263 199 T C 0.065 174.875 174.700 0.183 0.000 0.983 199 T CA -0.176 62.056 62.100 0.219 0.000 0.907 199 T CB -0.501 68.497 68.868 0.217 0.000 1.096 199 T HN 0.771 nan 8.240 nan 0.000 0.556 200 T N -1.829 112.813 114.554 0.146 0.000 2.885 200 T HA 0.576 4.949 4.350 0.038 0.000 0.322 200 T C -3.497 171.230 174.700 0.045 0.000 1.387 200 T CA -1.714 60.425 62.100 0.065 0.000 1.041 200 T CB 1.344 70.269 68.868 0.094 0.000 1.287 200 T HN -0.189 nan 8.240 nan 0.000 0.491 201 P HA 0.145 nan 4.420 nan 0.000 0.266 201 P C -1.342 175.965 177.300 0.012 0.000 1.193 201 P CA -0.933 62.170 63.100 0.004 0.000 0.770 201 P CB 0.130 31.822 31.700 -0.014 0.000 0.836 202 P HA 0.015 nan 4.420 nan 0.000 0.239 202 P C 0.248 177.556 177.300 0.014 0.000 1.184 202 P CA 0.526 63.627 63.100 0.001 0.000 0.760 202 P CB 0.034 31.727 31.700 -0.012 0.000 0.884 203 L N -3.123 118.120 121.223 0.033 0.000 3.898 203 L HA -0.204 4.159 4.340 0.038 0.000 0.407 203 L C 0.605 177.509 176.870 0.056 0.000 1.207 203 L CA -0.084 54.788 54.840 0.055 0.000 0.931 203 L CB -2.368 39.715 42.059 0.041 0.000 2.014 203 L HN 0.102 nan 8.230 nan 0.000 0.858 204 A N 0.508 123.352 122.820 0.041 0.000 2.483 204 A HA 0.261 4.604 4.320 0.038 0.000 0.238 204 A C 0.939 178.563 177.584 0.066 0.000 1.070 204 A CA 0.243 52.300 52.037 0.033 0.000 0.770 204 A CB 0.098 19.095 19.000 -0.005 0.000 1.008 204 A HN 0.410 nan 8.150 nan 0.000 0.497 205 E N 1.639 121.880 120.200 0.068 0.000 2.122 205 E HA 0.164 4.537 4.350 0.038 0.000 0.288 205 E C 0.179 176.829 176.600 0.084 0.000 1.260 205 E CA 0.303 56.761 56.400 0.096 0.000 1.344 205 E CB 0.020 29.775 29.700 0.092 0.000 1.337 205 E HN 0.690 nan 8.360 nan 0.000 0.484 206 S N -0.899 114.843 115.700 0.070 0.000 2.629 206 S HA 0.153 4.646 4.470 0.038 0.000 0.236 206 S C 0.388 175.013 174.600 0.041 0.000 1.010 206 S CA -0.451 57.782 58.200 0.056 0.000 0.981 206 S CB 0.509 63.716 63.200 0.011 0.000 0.919 206 S HN 0.055 nan 8.310 nan 0.000 0.514 207 V N 2.978 122.901 119.914 0.015 0.000 2.370 207 V HA 0.410 4.553 4.120 0.038 0.000 0.283 207 V C -0.121 175.860 176.094 -0.189 0.000 1.023 207 V CA -0.389 61.816 62.300 -0.158 0.000 0.857 207 V CB 1.235 32.831 31.823 -0.379 0.000 0.985 207 V HN 0.377 nan 8.190 nan 0.000 0.443 208 T N 4.856 119.275 114.554 -0.225 0.000 2.723 208 T HA 0.275 4.648 4.350 0.038 0.000 0.297 208 T C -0.497 174.007 174.700 -0.327 0.000 0.925 208 T CA -0.103 61.887 62.100 -0.183 0.000 1.030 208 T CB 0.067 68.834 68.868 -0.168 0.000 0.905 208 T HN 0.561 nan 8.240 nan 0.000 0.502 209 W N 3.237 124.340 121.300 -0.327 0.000 2.316 209 W HA 0.523 5.207 4.660 0.040 0.000 0.311 209 W C 0.089 176.517 176.519 -0.152 0.000 1.217 209 W CA -0.867 56.291 57.345 -0.312 0.000 1.199 209 W CB 0.448 29.566 29.460 -0.570 0.000 1.202 209 W HN 0.489 nan 8.180 nan 0.000 0.528 210 I N 5.035 125.638 120.570 0.054 0.000 2.460 210 I HA 0.156 4.349 4.170 0.038 0.000 0.277 210 I C -0.586 175.603 176.117 0.121 0.000 1.057 210 I CA -0.737 60.578 61.300 0.024 0.000 1.179 210 I CB 0.336 38.163 38.000 -0.288 0.000 1.329 210 I HN -0.051 nan 8.210 nan 0.000 0.478 211 V N 5.583 125.672 119.914 0.292 0.000 2.432 211 V HA 0.233 4.376 4.120 0.038 0.000 0.275 211 V C 0.302 176.596 176.094 0.332 0.000 1.043 211 V CA -0.712 61.727 62.300 0.233 0.000 0.925 211 V CB 1.258 33.237 31.823 0.259 0.000 0.985 211 V HN 0.554 nan 8.190 nan 0.000 0.466 212 Q N 3.430 123.324 119.800 0.157 0.000 2.267 212 Q HA 0.195 4.558 4.340 0.038 0.000 0.255 212 Q C 0.962 177.156 176.000 0.323 0.000 0.923 212 Q CA -0.258 55.648 55.803 0.171 0.000 0.925 212 Q CB 1.711 30.478 28.738 0.048 0.000 1.195 212 Q HN 0.739 nan 8.270 nan 0.000 0.417 213 K N 1.856 122.344 120.400 0.147 0.000 2.097 213 K HA -0.034 4.308 4.320 0.038 0.000 0.205 213 K C -0.084 176.617 176.600 0.169 0.000 1.050 213 K CA 0.936 57.295 56.287 0.120 0.000 0.938 213 K CB 0.378 32.523 32.500 -0.592 0.000 0.718 213 K HN 0.468 nan 8.250 nan 0.000 0.442 214 T N 4.702 119.292 114.554 0.061 0.000 2.728 214 T HA 0.261 4.634 4.350 0.038 0.000 0.296 214 T C -2.443 172.312 174.700 0.092 0.000 0.940 214 T CA -1.588 60.544 62.100 0.054 0.000 1.013 214 T CB 1.451 70.314 68.868 -0.009 0.000 0.912 214 T HN 0.203 nan 8.240 nan 0.000 0.484 215 P HA 0.309 nan 4.420 nan 0.000 0.274 215 P C -0.776 176.560 177.300 0.059 0.000 1.237 215 P CA -0.473 62.652 63.100 0.042 0.000 0.793 215 P CB 0.820 32.473 31.700 -0.077 0.000 0.977 216 V N 1.615 121.570 119.914 0.068 0.000 2.483 216 V HA 0.241 4.384 4.120 0.038 0.000 0.295 216 V C 0.630 176.795 176.094 0.117 0.000 1.035 216 V CA -0.588 61.774 62.300 0.104 0.000 0.896 216 V CB 1.244 33.132 31.823 0.107 0.000 0.986 216 V HN 0.508 nan 8.190 nan 0.000 0.447 217 E N 2.451 122.736 120.200 0.142 0.000 2.313 217 E HA 0.616 4.989 4.350 0.038 0.000 0.272 217 E C -0.695 175.994 176.600 0.148 0.000 1.038 217 E CA -0.337 56.135 56.400 0.121 0.000 0.863 217 E CB 2.025 31.780 29.700 0.092 0.000 1.060 217 E HN 0.619 nan 8.360 nan 0.000 0.402 218 V N -1.421 118.532 119.914 0.064 0.000 3.188 218 V HA 0.609 4.752 4.120 0.038 0.000 0.305 218 V C -0.518 175.561 176.094 -0.025 0.000 1.232 218 V CA -1.090 61.207 62.300 -0.004 0.000 1.043 218 V CB 1.799 33.562 31.823 -0.100 0.000 1.068 218 V HN 0.720 nan 8.190 nan 0.000 0.439 219 S N 0.418 116.087 115.700 -0.053 0.000 2.578 219 S HA 0.643 5.136 4.470 0.038 0.000 0.283 219 S C -2.000 172.556 174.600 -0.072 0.000 1.195 219 S CA -1.337 56.856 58.200 -0.013 0.000 1.050 219 S CB 1.294 64.543 63.200 0.083 0.000 1.012 219 S HN 0.659 nan 8.310 nan 0.000 0.511 220 P HA -0.234 nan 4.420 nan 0.000 0.217 220 P C 1.829 179.061 177.300 -0.114 0.000 1.162 220 P CA 2.198 65.247 63.100 -0.085 0.000 0.901 220 P CB -0.223 31.448 31.700 -0.048 0.000 0.793 221 S N -0.988 114.670 115.700 -0.069 0.000 2.400 221 S HA -0.269 4.224 4.470 0.038 0.000 0.232 221 S C 1.993 176.525 174.600 -0.114 0.000 1.025 221 S CA 1.268 59.427 58.200 -0.068 0.000 0.993 221 S CB -1.302 61.888 63.200 -0.017 0.000 0.808 221 S HN 0.276 nan 8.310 nan 0.000 0.478 222 Q N 0.089 119.801 119.800 -0.146 0.000 2.083 222 Q HA 0.125 4.488 4.340 0.038 0.000 0.198 222 Q C 2.231 177.942 176.000 -0.480 0.000 0.969 222 Q CA 0.891 56.553 55.803 -0.236 0.000 0.838 222 Q CB -0.234 28.356 28.738 -0.248 0.000 0.900 222 Q HN 0.387 nan 8.270 nan 0.000 0.436 223 L N 0.479 121.375 121.223 -0.546 0.000 2.093 223 L HA -0.113 4.250 4.340 0.038 0.000 0.208 223 L C 2.067 178.640 176.870 -0.494 0.000 1.085 223 L CA 1.511 55.887 54.840 -0.774 0.000 0.755 223 L CB -0.706 41.067 42.059 -0.477 0.000 0.904 223 L HN 0.200 nan 8.230 nan 0.000 0.435 224 S N -0.325 115.208 115.700 -0.278 0.000 2.382 224 S HA -0.243 4.250 4.470 0.038 0.000 0.228 224 S C 1.844 176.358 174.600 -0.144 0.000 1.027 224 S CA 1.341 59.442 58.200 -0.166 0.000 0.991 224 S CB -0.232 62.903 63.200 -0.110 0.000 0.823 224 S HN 0.282 nan 8.310 nan 0.000 0.469 225 M N 1.029 120.539 119.600 -0.150 0.000 2.108 225 M HA -0.035 4.468 4.480 0.038 0.000 0.261 225 M C 1.382 177.619 176.300 -0.105 0.000 1.066 225 M CA 1.270 56.503 55.300 -0.111 0.000 1.107 225 M CB -0.879 31.661 32.600 -0.100 0.000 1.356 225 M HN 0.189 nan 8.290 nan 0.000 0.406 226 F N 0.303 119.940 119.950 -0.521 0.000 2.091 226 F HA -0.213 4.337 4.527 0.038 0.000 0.299 226 F C 2.071 177.530 175.800 -0.568 0.000 1.103 226 F CA 1.485 58.979 58.000 -0.844 0.000 1.228 226 F CB -1.210 36.921 39.000 -1.449 0.000 0.984 226 F HN 0.179 nan 8.300 nan 0.000 0.477 227 R N -0.117 120.301 120.500 -0.137 0.000 2.366 227 R HA -0.046 4.317 4.340 0.038 0.000 0.201 227 R C 1.342 177.682 176.300 0.066 0.000 1.057 227 R CA 1.144 57.303 56.100 0.099 0.000 1.086 227 R CB -0.857 29.500 30.300 0.096 0.000 0.914 227 R HN 0.401 nan 8.270 nan 0.000 0.476 228 T N -3.388 111.157 114.554 -0.014 0.000 3.044 228 T HA 0.244 4.617 4.350 0.038 0.000 0.260 228 T C 0.733 175.395 174.700 -0.063 0.000 1.019 228 T CA -0.333 61.745 62.100 -0.037 0.000 0.921 228 T CB 0.264 69.090 68.868 -0.072 0.000 1.053 228 T HN -0.030 nan 8.240 nan 0.000 0.533 229 L N 1.136 122.332 121.223 -0.045 0.000 2.472 229 L HA 0.461 4.824 4.340 0.038 0.000 0.260 229 L C -0.284 176.540 176.870 -0.076 0.000 1.209 229 L CA -1.010 53.786 54.840 -0.073 0.000 0.817 229 L CB 0.425 42.480 42.059 -0.007 0.000 1.106 229 L HN 0.123 nan 8.230 nan 0.000 0.479 230 L N 0.018 121.177 121.223 -0.106 0.000 2.370 230 L HA 0.309 4.672 4.340 0.038 0.000 0.266 230 L C 0.201 177.038 176.870 -0.055 0.000 1.002 230 L CA -0.051 54.753 54.840 -0.060 0.000 0.818 230 L CB 1.530 43.589 42.059 0.001 0.000 1.325 230 L HN 0.324 nan 8.230 nan 0.000 0.418 231 F N -0.632 119.361 119.950 0.072 0.000 2.367 231 F HA 0.022 4.573 4.527 0.039 0.000 0.298 231 F C 1.554 177.397 175.800 0.072 0.000 1.094 231 F CA 0.333 58.372 58.000 0.065 0.000 1.409 231 F CB -0.026 39.006 39.000 0.053 0.000 1.064 231 F HN 0.517 nan 8.300 nan 0.000 0.528 232 S N -0.387 115.471 115.700 0.262 0.000 2.652 232 S HA 0.649 5.142 4.470 0.038 0.000 0.270 232 S C 0.464 175.184 174.600 0.200 0.000 1.243 232 S CA -0.426 57.893 58.200 0.198 0.000 0.999 232 S CB 1.280 64.583 63.200 0.171 0.000 0.973 232 S HN 0.164 nan 8.310 nan 0.000 0.544 233 G N 0.307 109.199 108.800 0.152 0.000 2.543 233 G HA2 0.436 4.419 3.960 0.038 0.000 0.290 233 G HA3 0.436 4.419 3.960 0.038 0.000 0.290 233 G C -0.414 174.510 174.900 0.042 0.000 1.310 233 G CA -1.252 43.923 45.100 0.125 0.000 1.025 233 G HN 0.795 nan 8.290 nan 0.000 0.502 234 R N -0.663 119.761 120.500 -0.126 0.000 2.570 234 R HA 0.359 4.722 4.340 0.038 0.000 0.277 234 R C 1.070 177.259 176.300 -0.183 0.000 1.039 234 R CA 0.977 56.831 56.100 -0.410 0.000 1.065 234 R CB 0.351 30.451 30.300 -0.334 0.000 0.964 234 R HN 1.045 nan 8.270 nan 0.000 0.428 235 G N 2.092 110.788 108.800 -0.173 0.000 2.350 235 G HA2 -0.299 3.684 3.960 0.038 0.000 0.298 235 G HA3 -0.299 3.684 3.960 0.038 0.000 0.298 235 G C -0.264 174.624 174.900 -0.019 0.000 1.037 235 G CA 0.384 45.444 45.100 -0.067 0.000 1.074 235 G HN 0.656 nan 8.290 nan 0.000 0.511 236 E N -0.948 119.259 120.200 0.011 0.000 2.456 236 E HA 0.421 4.793 4.350 0.038 0.000 0.276 236 E C -0.375 176.260 176.600 0.059 0.000 0.981 236 E CA -1.063 55.360 56.400 0.038 0.000 0.814 236 E CB 0.974 30.708 29.700 0.056 0.000 1.382 236 E HN 0.326 nan 8.360 nan 0.000 0.459 237 E N 0.955 121.190 120.200 0.059 0.000 2.417 237 E HA 0.034 4.407 4.350 0.038 0.000 0.261 237 E C -0.532 176.122 176.600 0.089 0.000 1.000 237 E CA 0.020 56.458 56.400 0.063 0.000 0.919 237 E CB 0.270 30.001 29.700 0.052 0.000 0.955 237 E HN 0.290 nan 8.360 nan 0.000 0.455 238 E N 2.201 122.456 120.200 0.092 0.000 2.271 238 E HA -0.058 4.315 4.350 0.038 0.000 0.255 238 E C -0.914 175.755 176.600 0.115 0.000 1.177 238 E CA 0.083 56.549 56.400 0.108 0.000 0.946 238 E CB 0.161 29.915 29.700 0.090 0.000 1.009 238 E HN 0.422 nan 8.360 nan 0.000 0.451 239 D N 4.579 125.068 120.400 0.149 0.000 2.477 239 D HA 0.128 4.791 4.640 0.038 0.000 0.239 239 D C -0.779 175.685 176.300 0.275 0.000 1.102 239 D CA -0.672 53.444 54.000 0.194 0.000 0.901 239 D CB 0.665 41.581 40.800 0.193 0.000 1.026 239 D HN 0.151 nan 8.370 nan 0.000 0.515 240 V N 3.830 123.878 119.914 0.223 0.000 2.814 240 V HA -0.091 4.052 4.120 0.038 0.000 0.307 240 V C 1.250 177.503 176.094 0.266 0.000 1.089 240 V CA 0.418 62.836 62.300 0.196 0.000 1.212 240 V CB 0.647 32.567 31.823 0.161 0.000 0.912 240 V HN 0.586 nan 8.190 nan 0.000 0.497 241 M N 7.027 126.610 119.600 -0.029 0.000 2.664 241 M HA 0.420 4.923 4.480 0.038 0.000 0.332 241 M C -0.642 175.677 176.300 0.032 0.000 1.354 241 M CA -0.221 54.787 55.300 -0.487 0.000 1.399 241 M CB -0.087 32.149 32.600 -0.606 0.000 1.224 241 M HN 0.679 nan 8.290 nan 0.000 0.479 242 V N 1.310 121.364 119.914 0.234 0.000 3.102 242 V HA 0.608 4.751 4.120 0.038 0.000 0.312 242 V C 0.011 176.226 176.094 0.201 0.000 1.135 242 V CA -1.106 61.336 62.300 0.236 0.000 1.022 242 V CB 1.871 33.875 31.823 0.301 0.000 1.056 242 V HN 0.814 nan 8.190 nan 0.000 0.436 243 N N 2.114 120.922 118.700 0.180 0.000 2.727 243 N HA -0.180 4.583 4.740 0.038 0.000 0.249 243 N C 0.228 175.668 175.510 -0.116 0.000 1.048 243 N CA 1.233 54.368 53.050 0.140 0.000 0.714 243 N CB -1.277 37.296 38.487 0.144 0.000 0.959 243 N HN 1.123 nan 8.380 nan 0.000 0.544 244 N N -0.180 118.486 118.700 -0.057 0.000 2.597 244 N HA -0.007 4.756 4.740 0.038 0.000 0.269 244 N C -0.202 175.461 175.510 0.255 0.000 1.204 244 N CA -0.323 52.780 53.050 0.089 0.000 0.947 244 N CB -0.518 37.861 38.487 -0.180 0.000 1.258 244 N HN 0.507 nan 8.380 nan 0.000 0.508 245 Y N -1.808 118.609 120.300 0.196 0.000 2.587 245 Y HA 0.650 5.223 4.550 0.038 0.000 0.337 245 Y C 0.084 176.032 175.900 0.080 0.000 1.065 245 Y CA -1.716 56.459 58.100 0.125 0.000 1.126 245 Y CB 1.065 39.584 38.460 0.099 0.000 1.279 245 Y HN -0.052 nan 8.280 nan 0.000 0.489 246 R N 1.927 122.564 120.500 0.228 0.000 2.532 246 R HA 0.559 4.922 4.340 0.038 0.000 0.295 246 R C -2.882 173.512 176.300 0.157 0.000 0.968 246 R CA -2.014 54.155 56.100 0.116 0.000 0.916 246 R CB 1.299 31.630 30.300 0.051 0.000 1.124 246 R HN 0.541 nan 8.270 nan 0.000 0.463 247 P HA -0.044 nan 4.420 nan 0.000 0.269 247 P C -0.688 176.608 177.300 -0.007 0.000 1.215 247 P CA -0.379 62.760 63.100 0.065 0.000 0.780 247 P CB 0.404 32.119 31.700 0.025 0.000 0.898 248 L N 3.112 124.315 121.223 -0.033 0.000 2.506 248 L HA 0.020 4.383 4.340 0.038 0.000 0.281 248 L C 0.648 177.472 176.870 -0.078 0.000 1.228 248 L CA 1.013 55.803 54.840 -0.083 0.000 0.850 248 L CB -0.577 41.434 42.059 -0.081 0.000 1.110 248 L HN 0.389 nan 8.230 nan 0.000 0.496 249 Q N 3.354 123.093 119.800 -0.102 0.000 2.387 249 Q HA 0.533 4.896 4.340 0.038 0.000 0.273 249 Q C -2.221 173.729 176.000 -0.084 0.000 1.089 249 Q CA -2.082 53.675 55.803 -0.076 0.000 0.824 249 Q CB 1.264 29.966 28.738 -0.061 0.000 1.367 249 Q HN 0.348 nan 8.270 nan 0.000 0.443 250 P HA 0.132 nan 4.420 nan 0.000 0.271 250 P C 0.650 177.909 177.300 -0.068 0.000 1.218 250 P CA -0.161 62.904 63.100 -0.059 0.000 0.780 250 P CB 0.786 32.465 31.700 -0.037 0.000 0.901 251 L N 1.575 122.748 121.223 -0.084 0.000 2.141 251 L HA -0.141 4.222 4.340 0.038 0.000 0.209 251 L C 1.390 178.236 176.870 -0.039 0.000 1.094 251 L CA 1.275 56.058 54.840 -0.095 0.000 0.763 251 L CB -0.139 41.857 42.059 -0.106 0.000 0.908 251 L HN 0.511 nan 8.230 nan 0.000 0.437 252 R N 0.035 120.519 120.500 -0.026 0.000 4.014 252 R HA -0.295 4.068 4.340 0.038 0.000 0.367 252 R C 0.483 176.783 176.300 0.001 0.000 0.241 252 R CA 1.827 57.924 56.100 -0.005 0.000 1.193 252 R CB -1.196 29.111 30.300 0.012 0.000 1.065 252 R HN 0.507 nan 8.270 nan 0.000 0.531 253 D N 0.784 121.193 120.400 0.015 0.000 2.325 253 D HA 0.160 4.823 4.640 0.038 0.000 0.225 253 D C 0.007 176.325 176.300 0.031 0.000 1.096 253 D CA 0.116 54.127 54.000 0.018 0.000 0.844 253 D CB -0.053 40.759 40.800 0.020 0.000 0.925 253 D HN 0.259 nan 8.370 nan 0.000 0.513 254 R N 0.703 121.228 120.500 0.042 0.000 2.582 254 R HA 0.252 4.614 4.340 0.038 0.000 0.271 254 R C 0.140 176.476 176.300 0.060 0.000 1.078 254 R CA -0.453 55.691 56.100 0.073 0.000 1.127 254 R CB 0.914 31.287 30.300 0.122 0.000 1.038 254 R HN 0.007 nan 8.270 nan 0.000 0.500 255 K N 2.706 123.157 120.400 0.084 0.000 2.264 255 K HA 0.129 4.472 4.320 0.038 0.000 0.277 255 K C -0.937 175.729 176.600 0.110 0.000 1.067 255 K CA -0.519 55.810 56.287 0.071 0.000 0.900 255 K CB 0.567 33.102 32.500 0.058 0.000 1.124 255 K HN 0.227 nan 8.250 nan 0.000 0.469 256 L N 5.948 127.216 121.223 0.075 0.000 2.302 256 L HA 0.266 4.628 4.340 0.038 0.000 0.285 256 L C -0.390 176.554 176.870 0.123 0.000 1.090 256 L CA 0.110 55.018 54.840 0.114 0.000 0.866 256 L CB 0.201 42.266 42.059 0.011 0.000 1.244 256 L HN 0.542 nan 8.230 nan 0.000 0.435 257 R N 2.456 123.051 120.500 0.157 0.000 2.531 257 R HA 0.472 4.835 4.340 0.038 0.000 0.273 257 R C -0.363 175.972 176.300 0.058 0.000 1.070 257 R CA -0.464 55.685 56.100 0.081 0.000 1.112 257 R CB 1.334 31.667 30.300 0.056 0.000 1.049 257 R HN 0.627 nan 8.270 nan 0.000 0.508 258 S N -0.309 115.314 115.700 -0.129 0.000 2.502 258 S HA 0.121 4.614 4.470 0.038 0.000 0.304 258 S C 0.786 175.145 174.600 -0.403 0.000 1.097 258 S CA -0.759 57.134 58.200 -0.513 0.000 1.045 258 S CB 1.383 64.098 63.200 -0.807 0.000 1.019 258 S HN 0.667 nan 8.310 nan 0.000 0.481 259 S N 3.428 118.799 115.700 -0.549 0.000 2.527 259 S HA 0.202 4.695 4.470 0.038 0.000 0.222 259 S C 0.249 174.808 174.600 -0.068 0.000 0.985 259 S CA -0.144 57.849 58.200 -0.346 0.000 0.921 259 S CB -0.611 62.066 63.200 -0.872 0.000 0.772 259 S HN 0.666 nan 8.310 nan 0.000 0.529 260 F N 0.019 119.736 119.950 -0.388 0.000 2.538 260 F HA 0.949 5.499 4.527 0.038 0.000 0.325 260 F C 0.302 175.612 175.800 -0.817 0.000 1.066 260 F CA -1.720 55.949 58.000 -0.551 0.000 0.946 260 F CB 0.511 39.275 39.000 -0.393 0.000 1.199 260 F HN 0.147 nan 8.300 nan 0.000 0.473 261 R N 0.000 120.001 120.500 -0.831 0.000 2.786 261 R HA 0.000 4.363 4.340 0.038 0.000 0.208 261 R CA 0.000 55.674 56.100 -0.710 0.000 0.921 261 R CB 0.000 29.955 30.300 -0.576 0.000 0.687 261 R HN 0.000 nan 8.270 nan 0.000 0.535