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 3dqz_1_C DATA FIRST_RESID 3 DATA SEQUENCE RKHHFVLVHN AYHGAWIWYK LKPLLESAGH RVTAVELAAS GIDPRPIQAV DATA SEQUENCE ETVDEYSKPL IETLKSLPEN EEVILVGFSF GGINIALAAD IFPAKIKVLV DATA SEQUENCE FLNAFLPDTT HVPSHVLDKY MEMPGGLGDC EFSSHETRNG TMSLLKMGPK DATA SEQUENCE FMKARLYQNC PIEDYELAKM LHRQGSFFTE DLSKKEKFSE EGYGSVQRVY DATA SEQUENCE VMSSEDKAIP CDFIRWMIDN FNVSKVYEID GGDHMVMLSK PQKLFDSLSA DATA SEQUENCE IATDYM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.188 176.300 -0.187 0.000 0.893 3 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 3 R CB 0.000 30.209 30.300 -0.151 0.000 0.687 4 K N 2.182 122.434 120.400 -0.248 0.000 2.143 4 K HA 0.419 4.738 4.320 -0.002 0.000 0.272 4 K C -0.638 175.812 176.600 -0.250 0.000 1.001 4 K CA -0.577 55.606 56.287 -0.173 0.000 0.915 4 K CB 0.899 33.290 32.500 -0.183 0.000 1.047 4 K HN 0.640 nan 8.250 nan 0.000 0.458 5 H N -1.036 118.230 119.070 0.327 0.000 2.812 5 H HA 0.318 4.874 4.556 -0.002 0.000 0.355 5 H C -0.736 174.671 175.328 0.132 0.000 1.207 5 H CA -0.698 55.397 56.048 0.078 0.000 1.217 5 H CB 1.360 30.989 29.762 -0.222 0.000 1.874 5 H HN 0.591 nan 8.280 nan 0.000 0.581 6 H N 1.162 120.235 119.070 0.005 0.000 2.581 6 H HA 0.264 4.819 4.556 -0.002 0.000 0.308 6 H C -1.069 174.171 175.328 -0.148 0.000 1.040 6 H CA -0.688 55.360 56.048 0.000 0.000 1.231 6 H CB 0.219 29.969 29.762 -0.020 0.000 1.396 6 H HN 0.322 nan 8.280 nan 0.000 0.467 7 F N 4.660 124.676 119.950 0.110 0.000 2.411 7 F HA 0.195 4.721 4.527 -0.002 0.000 0.350 7 F C -0.071 175.590 175.800 -0.233 0.000 1.114 7 F CA -0.675 57.242 58.000 -0.139 0.000 1.135 7 F CB 1.285 40.183 39.000 -0.169 0.000 1.120 7 F HN 0.237 nan 8.300 nan 0.000 0.495 8 V N 5.812 125.592 119.914 -0.224 0.000 2.347 8 V HA 0.316 4.435 4.120 -0.002 0.000 0.280 8 V C -0.075 175.839 176.094 -0.301 0.000 1.021 8 V CA -0.734 61.407 62.300 -0.265 0.000 0.847 8 V CB 1.178 32.810 31.823 -0.318 0.000 0.990 8 V HN 0.518 nan 8.190 nan 0.000 0.444 9 L N 5.743 126.723 121.223 -0.404 0.000 2.282 9 L HA 0.625 4.964 4.340 -0.002 0.000 0.288 9 L C -0.555 176.082 176.870 -0.387 0.000 1.033 9 L CA -0.651 53.740 54.840 -0.749 0.000 0.807 9 L CB 1.687 42.787 42.059 -1.598 0.000 1.209 9 L HN 0.333 nan 8.230 nan 0.000 0.423 10 V N 2.293 122.123 119.914 -0.140 0.000 2.407 10 V HA 0.234 4.353 4.120 -0.002 0.000 0.291 10 V C -0.046 176.281 176.094 0.388 0.000 1.018 10 V CA -0.828 61.513 62.300 0.069 0.000 0.842 10 V CB 1.114 32.877 31.823 -0.100 0.000 0.996 10 V HN 0.840 nan 8.190 nan 0.000 0.426 11 H N 3.790 123.182 119.070 0.538 0.000 2.598 11 H HA 0.452 5.007 4.556 -0.002 0.000 0.371 11 H C 0.348 175.842 175.328 0.277 0.000 1.468 11 H CA -0.617 55.671 56.048 0.400 0.000 1.454 11 H CB 0.318 30.175 29.762 0.158 0.000 1.579 11 H HN 0.626 nan 8.280 nan 0.000 0.611 12 N N -0.196 118.718 118.700 0.356 0.000 2.447 12 N HA 0.335 5.074 4.740 -0.002 0.000 0.271 12 N C -0.464 175.322 175.510 0.461 0.000 1.226 12 N CA -0.454 52.726 53.050 0.216 0.000 0.980 12 N CB 0.478 38.865 38.487 -0.166 0.000 1.206 12 N HN 0.935 nan 8.380 nan 0.000 0.558 13 A N -1.029 121.966 122.820 0.291 0.000 2.425 13 A HA 0.319 4.638 4.320 -0.002 0.000 0.242 13 A C -0.476 177.122 177.584 0.025 0.000 1.077 13 A CA -0.158 51.852 52.037 -0.046 0.000 0.781 13 A CB -0.860 17.711 19.000 -0.715 0.000 1.020 13 A HN 0.843 nan 8.150 nan 0.000 0.494 14 Y N -2.235 118.299 120.300 0.390 0.000 4.929 14 Y HA -0.261 4.288 4.550 -0.002 0.000 0.253 14 Y C 0.493 176.463 175.900 0.116 0.000 0.946 14 Y CA 1.645 59.889 58.100 0.240 0.000 1.905 14 Y CB -2.860 35.733 38.460 0.221 0.000 1.400 14 Y HN 0.904 nan 8.280 nan 0.000 0.531 15 H N -1.459 117.846 119.070 0.391 0.000 3.160 15 H HA 0.877 5.432 4.556 -0.002 0.000 0.297 15 H C 0.858 176.137 175.328 -0.083 0.000 1.605 15 H CA -0.473 55.719 56.048 0.239 0.000 1.418 15 H CB 1.485 31.256 29.762 0.014 0.000 1.846 15 H HN 0.209 nan 8.280 nan 0.000 0.754 16 G N -1.528 107.000 108.800 -0.453 0.000 2.682 16 G HA2 0.454 4.413 3.960 -0.002 0.000 0.303 16 G HA3 0.454 4.413 3.960 -0.002 0.000 0.303 16 G C 0.117 174.563 174.900 -0.757 0.000 1.341 16 G CA -0.245 44.395 45.100 -0.766 0.000 0.784 16 G HN 0.667 nan 8.290 nan 0.000 0.497 17 A N -0.222 122.448 122.820 -0.249 0.000 2.024 17 A HA -0.011 4.308 4.320 -0.002 0.000 0.220 17 A C 1.949 179.607 177.584 0.124 0.000 1.164 17 A CA 2.089 54.214 52.037 0.146 0.000 0.643 17 A CB -1.024 18.123 19.000 0.246 0.000 0.806 17 A HN 1.059 nan 8.150 nan 0.000 0.451 18 W N 1.036 122.400 121.300 0.106 0.000 2.424 18 W HA -0.169 4.490 4.660 -0.002 0.000 0.264 18 W C 1.436 178.057 176.519 0.170 0.000 1.229 18 W CA 1.006 58.422 57.345 0.118 0.000 1.208 18 W CB -1.078 28.404 29.460 0.037 0.000 1.127 18 W HN 0.548 nan 8.180 nan 0.000 0.588 19 I N -2.327 117.895 120.570 -0.580 0.000 2.756 19 I HA -0.056 4.113 4.170 -0.002 0.000 0.262 19 I C 1.291 177.178 176.117 -0.383 0.000 1.225 19 I CA 1.198 62.105 61.300 -0.656 0.000 1.472 19 I CB -0.885 36.418 38.000 -1.161 0.000 1.094 19 I HN -0.140 nan 8.210 nan 0.000 0.454 20 W N 0.771 122.084 121.300 0.022 0.000 3.325 20 W HA 0.201 4.860 4.660 -0.002 0.000 0.370 20 W C 1.820 178.368 176.519 0.049 0.000 1.169 20 W CA -0.782 56.553 57.345 -0.017 0.000 1.874 20 W CB -0.433 29.016 29.460 -0.018 0.000 1.076 20 W HN 0.287 nan 8.180 nan 0.000 0.684 21 Y N -0.342 120.073 120.300 0.193 0.000 2.509 21 Y HA 0.096 4.645 4.550 -0.002 0.000 0.293 21 Y C 1.747 177.715 175.900 0.114 0.000 1.133 21 Y CA 1.021 59.221 58.100 0.165 0.000 1.283 21 Y CB -0.442 38.123 38.460 0.176 0.000 1.001 21 Y HN -0.118 nan 8.280 nan 0.000 0.555 22 K N -0.148 119.971 120.400 -0.468 0.000 2.202 22 K HA 0.063 4.382 4.320 -0.002 0.000 0.201 22 K C 1.712 178.223 176.600 -0.148 0.000 1.051 22 K CA 0.798 56.848 56.287 -0.394 0.000 0.977 22 K CB -0.032 32.166 32.500 -0.504 0.000 0.792 22 K HN 0.275 nan 8.250 nan 0.000 0.469 23 L N 2.002 123.194 121.223 -0.052 0.000 2.131 23 L HA -0.019 4.320 4.340 -0.002 0.000 0.206 23 L C 2.173 179.042 176.870 -0.001 0.000 1.087 23 L CA 1.669 56.513 54.840 0.005 0.000 0.767 23 L CB -0.231 41.890 42.059 0.104 0.000 0.917 23 L HN -0.047 nan 8.230 nan 0.000 0.441 24 K N 0.063 120.491 120.400 0.047 0.000 2.020 24 K HA -0.141 4.178 4.320 -0.002 0.000 0.212 24 K C -0.665 175.943 176.600 0.015 0.000 1.050 24 K CA 2.055 58.362 56.287 0.033 0.000 0.929 24 K CB -1.026 31.532 32.500 0.097 0.000 0.714 24 K HN 0.321 nan 8.250 nan 0.000 0.443 25 P HA -0.135 nan 4.420 nan 0.000 0.219 25 P C 1.402 178.662 177.300 -0.068 0.000 1.150 25 P CA 1.179 64.272 63.100 -0.012 0.000 0.814 25 P CB -0.007 31.690 31.700 -0.006 0.000 0.787 26 L N -0.906 120.243 121.223 -0.124 0.000 2.017 26 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 26 L C 2.871 179.621 176.870 -0.201 0.000 1.073 26 L CA 1.371 56.030 54.840 -0.301 0.000 0.745 26 L CB -1.116 40.709 42.059 -0.390 0.000 0.894 26 L HN -0.099 nan 8.230 nan 0.000 0.432 27 L N -0.368 120.886 121.223 0.051 0.000 1.970 27 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 27 L C 2.606 179.622 176.870 0.244 0.000 1.071 27 L CA 1.567 56.535 54.840 0.212 0.000 0.751 27 L CB -0.579 41.406 42.059 -0.123 0.000 0.889 27 L HN 0.289 nan 8.230 nan 0.000 0.432 28 E N -0.826 119.440 120.200 0.110 0.000 2.153 28 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 28 E C 2.290 178.918 176.600 0.048 0.000 0.988 28 E CA 1.240 57.693 56.400 0.088 0.000 0.811 28 E CB -0.090 29.640 29.700 0.051 0.000 0.746 28 E HN 0.277 nan 8.360 nan 0.000 0.466 29 S N -0.106 115.602 115.700 0.013 0.000 2.428 29 S HA -0.037 4.432 4.470 -0.002 0.000 0.230 29 S C 1.817 176.415 174.600 -0.004 0.000 1.014 29 S CA 0.794 58.980 58.200 -0.023 0.000 0.957 29 S CB 0.047 63.199 63.200 -0.080 0.000 0.784 29 S HN 0.341 nan 8.310 nan 0.000 0.499 30 A N -0.252 122.610 122.820 0.070 0.000 2.251 30 A HA 0.504 4.823 4.320 -0.002 0.000 0.209 30 A C 1.491 179.028 177.584 -0.079 0.000 1.187 30 A CA 0.795 52.898 52.037 0.110 0.000 0.823 30 A CB -0.633 18.639 19.000 0.454 0.000 0.846 30 A HN 1.073 nan 8.150 nan 0.000 0.486 31 G N -0.962 107.796 108.800 -0.069 0.000 2.134 31 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.209 31 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.209 31 G C -0.063 174.729 174.900 -0.180 0.000 0.993 31 G CA 0.096 45.118 45.100 -0.131 0.000 0.669 31 G HN 0.687 nan 8.290 nan 0.000 0.519 32 H N -0.372 118.787 119.070 0.148 0.000 2.482 32 H HA 0.552 5.107 4.556 -0.002 0.000 0.344 32 H C 0.684 176.106 175.328 0.158 0.000 1.151 32 H CA -0.257 55.925 56.048 0.224 0.000 1.300 32 H CB 1.357 31.380 29.762 0.436 0.000 1.494 32 H HN 0.342 nan 8.280 nan 0.000 0.542 33 R N 0.795 121.457 120.500 0.270 0.000 2.500 33 R HA 0.461 4.800 4.340 -0.002 0.000 0.277 33 R C -1.244 175.215 176.300 0.265 0.000 1.026 33 R CA -0.536 55.632 56.100 0.114 0.000 1.058 33 R CB 0.742 30.953 30.300 -0.149 0.000 1.078 33 R HN 0.337 nan 8.270 nan 0.000 0.509 34 V N 2.269 122.283 119.914 0.168 0.000 2.686 34 V HA 0.376 4.495 4.120 -0.002 0.000 0.306 34 V C -0.910 175.280 176.094 0.161 0.000 1.065 34 V CA -0.716 61.701 62.300 0.196 0.000 0.894 34 V CB 2.416 34.286 31.823 0.078 0.000 1.004 34 V HN 0.865 nan 8.190 nan 0.000 0.424 35 T N 3.832 118.493 114.554 0.178 0.000 2.833 35 T HA 0.605 4.954 4.350 -0.002 0.000 0.297 35 T C -0.063 174.629 174.700 -0.014 0.000 1.015 35 T CA -0.236 61.934 62.100 0.116 0.000 0.963 35 T CB 1.410 70.393 68.868 0.192 0.000 0.955 35 T HN 0.888 nan 8.240 nan 0.000 0.449 36 A N 4.004 126.829 122.820 0.008 0.000 2.478 36 A HA 0.604 4.923 4.320 -0.002 0.000 0.327 36 A C 0.409 178.059 177.584 0.110 0.000 1.431 36 A CA -0.516 51.525 52.037 0.007 0.000 1.014 36 A CB -0.094 18.981 19.000 0.125 0.000 1.143 36 A HN 0.707 nan 8.150 nan 0.000 0.532 37 V N 2.135 122.098 119.914 0.082 0.000 2.673 37 V HA 0.054 4.173 4.120 -0.002 0.000 0.303 37 V C 0.639 176.878 176.094 0.240 0.000 1.046 37 V CA 0.411 62.774 62.300 0.105 0.000 1.126 37 V CB 1.076 32.910 31.823 0.018 0.000 0.934 37 V HN 0.929 nan 8.190 nan 0.000 0.487 38 E N 4.690 125.006 120.200 0.193 0.000 2.101 38 E HA 0.444 4.793 4.350 -0.002 0.000 0.260 38 E C -0.472 176.248 176.600 0.200 0.000 0.897 38 E CA -0.378 56.169 56.400 0.245 0.000 0.744 38 E CB 0.567 30.360 29.700 0.155 0.000 1.140 38 E HN 0.576 nan 8.360 nan 0.000 0.419 39 L N 2.163 123.563 121.223 0.294 0.000 2.468 39 L HA 0.351 4.690 4.340 -0.002 0.000 0.253 39 L C 0.806 177.688 176.870 0.021 0.000 1.237 39 L CA -0.561 54.245 54.840 -0.057 0.000 0.823 39 L CB 0.295 42.022 42.059 -0.553 0.000 1.124 39 L HN 0.567 nan 8.230 nan 0.000 0.504 40 A N 1.057 123.855 122.820 -0.037 0.000 2.445 40 A HA 0.430 4.749 4.320 -0.002 0.000 0.242 40 A C 1.026 178.788 177.584 0.297 0.000 1.075 40 A CA 0.291 52.415 52.037 0.145 0.000 0.777 40 A CB 0.117 19.218 19.000 0.169 0.000 1.013 40 A HN 1.347 nan 8.150 nan 0.000 0.493 41 A N 1.508 124.470 122.820 0.237 0.000 2.829 41 A HA -0.117 4.202 4.320 -0.002 0.000 0.267 41 A C 0.694 178.432 177.584 0.256 0.000 1.370 41 A CA 1.347 53.524 52.037 0.233 0.000 0.900 41 A CB -2.323 16.833 19.000 0.260 0.000 1.044 41 A HN 1.434 nan 8.150 nan 0.000 0.691 42 S N -1.357 114.496 115.700 0.255 0.000 2.501 42 S HA 0.704 5.173 4.470 -0.002 0.000 0.301 42 S C 1.195 175.891 174.600 0.159 0.000 1.096 42 S CA 0.363 58.712 58.200 0.247 0.000 1.063 42 S CB 1.600 65.006 63.200 0.343 0.000 1.042 42 S HN 2.334 nan 8.310 nan 0.000 0.494 43 G N 2.594 111.503 108.800 0.182 0.000 2.596 43 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.304 43 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.304 43 G C 0.587 175.573 174.900 0.143 0.000 1.189 43 G CA 0.627 45.866 45.100 0.231 0.000 0.986 43 G HN 1.233 nan 8.290 nan 0.000 0.548 44 I N -0.323 120.321 120.570 0.123 0.000 3.855 44 I HA 0.485 4.654 4.170 -0.002 0.000 0.327 44 I C 0.371 176.533 176.117 0.075 0.000 1.359 44 I CA 0.303 61.649 61.300 0.076 0.000 1.142 44 I CB -0.028 38.007 38.000 0.059 0.000 1.041 44 I HN 0.291 nan 8.210 nan 0.000 0.403 45 D N 3.577 124.033 120.400 0.094 0.000 2.450 45 D HA 0.085 4.724 4.640 -0.002 0.000 0.247 45 D C -0.976 175.369 176.300 0.076 0.000 1.162 45 D CA -1.330 52.724 54.000 0.090 0.000 0.879 45 D CB 1.083 41.951 40.800 0.114 0.000 1.163 45 D HN 0.144 nan 8.370 nan 0.000 0.472 46 P HA -0.096 nan 4.420 nan 0.000 0.230 46 P C -0.140 177.191 177.300 0.052 0.000 1.158 46 P CA 0.530 63.659 63.100 0.049 0.000 0.769 46 P CB 0.327 32.053 31.700 0.042 0.000 0.807 47 R N 0.923 121.465 120.500 0.070 0.000 2.390 47 R HA 0.326 4.665 4.340 -0.002 0.000 0.291 47 R C -2.171 174.174 176.300 0.074 0.000 1.070 47 R CA -1.850 54.295 56.100 0.075 0.000 1.014 47 R CB -0.076 30.283 30.300 0.099 0.000 1.007 47 R HN 0.087 nan 8.270 nan 0.000 0.466 48 P HA -0.001 nan 4.420 nan 0.000 0.272 48 P C 0.423 177.751 177.300 0.047 0.000 1.240 48 P CA -0.294 62.823 63.100 0.028 0.000 0.791 48 P CB 0.534 32.229 31.700 -0.009 0.000 0.978 49 I N 1.101 121.687 120.570 0.027 0.000 2.614 49 I HA -0.200 3.969 4.170 -0.002 0.000 0.258 49 I C 1.653 177.762 176.117 -0.015 0.000 1.189 49 I CA 1.717 63.041 61.300 0.040 0.000 1.462 49 I CB -0.640 37.360 38.000 0.000 0.000 1.092 49 I HN 0.242 nan 8.210 nan 0.000 0.442 50 Q N 0.414 120.133 119.800 -0.135 0.000 2.291 50 Q HA 0.072 4.411 4.340 -0.002 0.000 0.205 50 Q C 2.040 178.030 176.000 -0.016 0.000 0.970 50 Q CA 1.358 56.952 55.803 -0.348 0.000 0.876 50 Q CB -0.421 27.983 28.738 -0.557 0.000 0.935 50 Q HN 0.602 nan 8.270 nan 0.000 0.455 51 A N -0.521 122.327 122.820 0.048 0.000 2.251 51 A HA 0.180 4.499 4.320 -0.002 0.000 0.209 51 A C 0.206 177.885 177.584 0.157 0.000 1.187 51 A CA 0.022 52.123 52.037 0.107 0.000 0.823 51 A CB 0.597 19.646 19.000 0.081 0.000 0.846 51 A HN 0.096 nan 8.150 nan 0.000 0.486 52 V N 0.988 121.022 119.914 0.199 0.000 2.284 52 V HA 0.197 4.316 4.120 -0.002 0.000 0.274 52 V C 0.266 176.581 176.094 0.367 0.000 1.023 52 V CA -0.259 62.211 62.300 0.283 0.000 0.808 52 V CB 0.602 32.646 31.823 0.368 0.000 1.035 52 V HN 0.574 nan 8.190 nan 0.000 0.445 53 E N 1.976 122.360 120.200 0.306 0.000 2.400 53 E HA 0.057 4.406 4.350 -0.002 0.000 0.195 53 E C 0.792 177.607 176.600 0.358 0.000 1.012 53 E CA 0.492 57.071 56.400 0.298 0.000 0.875 53 E CB 0.685 30.497 29.700 0.187 0.000 0.859 53 E HN 0.794 nan 8.360 nan 0.000 0.498 54 T N -2.983 111.757 114.554 0.309 0.000 2.907 54 T HA 0.240 4.589 4.350 -0.002 0.000 0.292 54 T C 0.800 175.392 174.700 -0.179 0.000 1.043 54 T CA -0.812 61.395 62.100 0.179 0.000 1.003 54 T CB 1.987 70.905 68.868 0.084 0.000 1.084 54 T HN -0.176 nan 8.240 nan 0.000 0.483 55 V N 1.018 120.686 119.914 -0.409 0.000 2.490 55 V HA -0.129 3.990 4.120 -0.002 0.000 0.250 55 V C 1.938 177.886 176.094 -0.244 0.000 1.061 55 V CA 2.220 64.092 62.300 -0.713 0.000 1.064 55 V CB -0.834 30.816 31.823 -0.288 0.000 0.670 55 V HN 0.941 nan 8.190 nan 0.000 0.461 56 D N -0.116 120.219 120.400 -0.109 0.000 2.123 56 D HA -0.186 4.453 4.640 -0.002 0.000 0.196 56 D C 2.175 178.469 176.300 -0.011 0.000 0.992 56 D CA 1.748 55.725 54.000 -0.038 0.000 0.833 56 D CB -0.124 40.666 40.800 -0.015 0.000 0.954 56 D HN 0.637 nan 8.370 nan 0.000 0.455 57 E N -0.588 119.617 120.200 0.009 0.000 2.072 57 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 57 E C 1.980 178.628 176.600 0.081 0.000 0.985 57 E CA 0.500 56.935 56.400 0.059 0.000 0.801 57 E CB -0.196 29.567 29.700 0.105 0.000 0.750 57 E HN 0.305 nan 8.360 nan 0.000 0.452 58 Y N 1.583 121.823 120.300 -0.100 0.000 2.151 58 Y HA -0.254 4.295 4.550 -0.001 0.000 0.284 58 Y C 2.111 178.000 175.900 -0.018 0.000 1.166 58 Y CA 1.835 59.897 58.100 -0.063 0.000 1.163 58 Y CB -0.120 38.153 38.460 -0.312 0.000 0.974 58 Y HN -0.082 nan 8.280 nan 0.000 0.511 59 S N -0.384 115.262 115.700 -0.089 0.000 2.558 59 S HA -0.026 4.443 4.470 -0.002 0.000 0.217 59 S C 1.767 176.321 174.600 -0.076 0.000 0.975 59 S CA 0.447 58.566 58.200 -0.136 0.000 0.912 59 S CB -0.096 63.068 63.200 -0.060 0.000 0.776 59 S HN 0.416 nan 8.310 nan 0.000 0.526 60 K N 2.145 122.525 120.400 -0.034 0.000 2.077 60 K HA -0.159 4.160 4.320 -0.002 0.000 0.213 60 K C -1.190 175.409 176.600 -0.002 0.000 1.051 60 K CA 1.762 58.050 56.287 0.002 0.000 0.929 60 K CB -0.876 31.638 32.500 0.022 0.000 0.715 60 K HN 0.249 nan 8.250 nan 0.000 0.451 61 P HA -0.166 nan 4.420 nan 0.000 0.216 61 P C 1.244 178.529 177.300 -0.026 0.000 1.150 61 P CA 0.879 63.971 63.100 -0.013 0.000 0.837 61 P CB -0.004 31.691 31.700 -0.009 0.000 0.786 62 L N -0.866 120.326 121.223 -0.052 0.000 2.005 62 L HA -0.119 4.220 4.340 -0.002 0.000 0.207 62 L C 2.073 178.925 176.870 -0.030 0.000 1.072 62 L CA 1.893 56.697 54.840 -0.060 0.000 0.744 62 L CB -1.429 40.576 42.059 -0.090 0.000 0.895 62 L HN -0.190 nan 8.230 nan 0.000 0.433 63 I N 0.094 120.675 120.570 0.019 0.000 2.264 63 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 63 I C 2.502 178.649 176.117 0.051 0.000 1.111 63 I CA 1.295 62.665 61.300 0.116 0.000 1.382 63 I CB -0.591 37.507 38.000 0.162 0.000 1.060 63 I HN 0.346 nan 8.210 nan 0.000 0.418 64 E N -0.127 120.083 120.200 0.016 0.000 2.106 64 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 64 E C 2.262 178.826 176.600 -0.060 0.000 0.984 64 E CA 1.524 57.919 56.400 -0.009 0.000 0.806 64 E CB -0.307 29.398 29.700 0.007 0.000 0.750 64 E HN 0.403 nan 8.360 nan 0.000 0.458 65 T N 0.581 115.097 114.554 -0.065 0.000 2.708 65 T HA -0.110 4.239 4.350 -0.002 0.000 0.266 65 T C 1.819 176.429 174.700 -0.150 0.000 1.037 65 T CA 1.229 63.282 62.100 -0.079 0.000 1.146 65 T CB -0.215 68.614 68.868 -0.067 0.000 0.865 65 T HN 0.122 nan 8.240 nan 0.000 0.435 66 L N 0.499 121.584 121.223 -0.230 0.000 2.109 66 L HA 0.001 4.340 4.340 -0.002 0.000 0.207 66 L C 2.675 179.157 176.870 -0.646 0.000 1.086 66 L CA 1.120 55.719 54.840 -0.402 0.000 0.760 66 L CB -0.487 41.317 42.059 -0.424 0.000 0.910 66 L HN 0.192 nan 8.230 nan 0.000 0.437 67 K N 0.646 120.661 120.400 -0.642 0.000 2.032 67 K HA -0.186 4.133 4.320 -0.002 0.000 0.209 67 K C 1.884 178.322 176.600 -0.269 0.000 1.048 67 K CA 1.857 57.825 56.287 -0.531 0.000 0.927 67 K CB -0.022 32.386 32.500 -0.153 0.000 0.712 67 K HN 0.349 nan 8.250 nan 0.000 0.441 68 S N 0.343 115.939 115.700 -0.174 0.000 2.660 68 S HA 0.127 4.596 4.470 -0.002 0.000 0.227 68 S C 0.195 174.744 174.600 -0.085 0.000 0.948 68 S CA -0.640 57.503 58.200 -0.095 0.000 0.948 68 S CB 0.003 63.171 63.200 -0.053 0.000 0.779 68 S HN 0.084 nan 8.310 nan 0.000 0.487 69 L N 3.103 124.250 121.223 -0.127 0.000 2.416 69 L HA 0.445 4.784 4.340 -0.002 0.000 0.272 69 L C -2.299 174.537 176.870 -0.056 0.000 1.161 69 L CA -1.863 52.929 54.840 -0.080 0.000 0.845 69 L CB -0.167 41.819 42.059 -0.122 0.000 1.119 69 L HN 0.049 nan 8.230 nan 0.000 0.464 70 P HA -0.027 nan 4.420 nan 0.000 0.263 70 P C -0.671 176.616 177.300 -0.021 0.000 1.175 70 P CA 0.093 63.182 63.100 -0.018 0.000 0.761 70 P CB 0.251 31.946 31.700 -0.009 0.000 0.794 71 E N 2.987 123.177 120.200 -0.017 0.000 2.442 71 E HA -0.080 4.269 4.350 -0.002 0.000 0.262 71 E C 0.512 177.108 176.600 -0.006 0.000 1.004 71 E CA 0.306 56.700 56.400 -0.011 0.000 0.928 71 E CB 0.019 29.717 29.700 -0.004 0.000 0.937 71 E HN 0.437 nan 8.360 nan 0.000 0.446 72 N N 0.921 119.620 118.700 -0.002 0.000 2.965 72 N HA -0.212 4.527 4.740 -0.002 0.000 0.232 72 N C -0.143 175.366 175.510 -0.001 0.000 0.913 72 N CA 1.259 54.310 53.050 0.001 0.000 0.981 72 N CB -0.989 37.498 38.487 0.001 0.000 1.077 72 N HN 0.651 nan 8.380 nan 0.000 0.589 73 E N 1.247 121.445 120.200 -0.004 0.000 2.354 73 E HA 0.261 4.610 4.350 -0.002 0.000 0.269 73 E C -0.582 176.012 176.600 -0.010 0.000 1.036 73 E CA 0.016 56.418 56.400 0.002 0.000 0.876 73 E CB 0.660 30.370 29.700 0.018 0.000 1.009 73 E HN 0.132 nan 8.360 nan 0.000 0.416 74 E N 2.074 122.269 120.200 -0.008 0.000 2.256 74 E HA 0.407 4.756 4.350 -0.002 0.000 0.267 74 E C -1.015 175.545 176.600 -0.066 0.000 0.892 74 E CA -1.006 55.374 56.400 -0.034 0.000 0.775 74 E CB 2.191 31.881 29.700 -0.016 0.000 1.207 74 E HN 0.400 nan 8.360 nan 0.000 0.420 75 V N -0.998 118.833 119.914 -0.139 0.000 3.046 75 V HA 0.598 4.717 4.120 -0.002 0.000 0.316 75 V C -0.350 175.570 176.094 -0.291 0.000 1.104 75 V CA -1.020 61.135 62.300 -0.242 0.000 1.006 75 V CB 1.479 33.081 31.823 -0.367 0.000 1.058 75 V HN 0.608 nan 8.190 nan 0.000 0.440 76 I N 2.811 123.122 120.570 -0.431 0.000 2.291 76 I HA 0.313 4.482 4.170 -0.002 0.000 0.290 76 I C -0.642 175.255 176.117 -0.366 0.000 1.050 76 I CA -0.364 60.651 61.300 -0.475 0.000 1.245 76 I CB 1.311 38.832 38.000 -0.799 0.000 1.405 76 I HN 0.462 nan 8.210 nan 0.000 0.478 77 L N 9.147 130.186 121.223 -0.308 0.000 2.261 77 L HA 0.370 4.709 4.340 -0.002 0.000 0.289 77 L C -0.352 176.331 176.870 -0.311 0.000 1.059 77 L CA -0.138 54.529 54.840 -0.288 0.000 0.816 77 L CB 1.116 43.024 42.059 -0.252 0.000 1.191 77 L HN 0.256 nan 8.230 nan 0.000 0.431 78 V N 5.040 124.778 119.914 -0.292 0.000 2.350 78 V HA 0.628 4.747 4.120 -0.002 0.000 0.276 78 V C 0.730 176.685 176.094 -0.231 0.000 1.028 78 V CA -0.387 61.743 62.300 -0.283 0.000 0.860 78 V CB 1.023 32.669 31.823 -0.296 0.000 0.990 78 V HN 0.880 nan 8.190 nan 0.000 0.453 79 G N 4.161 112.807 108.800 -0.256 0.000 2.437 79 G HA2 0.542 4.502 3.960 -0.002 0.000 0.315 79 G HA3 0.542 4.502 3.960 -0.002 0.000 0.315 79 G C -1.132 173.784 174.900 0.026 0.000 1.210 79 G CA -0.356 44.648 45.100 -0.159 0.000 0.943 79 G HN 0.492 nan 8.290 nan 0.000 0.471 80 F N 4.156 124.122 119.950 0.025 0.000 2.405 80 F HA 0.576 5.102 4.527 -0.001 0.000 0.355 80 F C 0.929 176.724 175.800 -0.008 0.000 1.121 80 F CA 0.073 58.078 58.000 0.008 0.000 1.112 80 F CB 1.383 40.414 39.000 0.053 0.000 1.126 80 F HN 0.729 nan 8.300 nan 0.000 0.481 81 S N 4.789 120.148 115.700 -0.568 0.000 4.151 81 S HA -0.382 4.087 4.470 -0.002 0.000 0.603 81 S C 1.038 175.560 174.600 -0.131 0.000 1.878 81 S CA 1.476 59.352 58.200 -0.539 0.000 4.246 81 S CB -1.852 60.867 63.200 -0.803 0.000 0.211 81 S HN 0.930 nan 8.310 nan 0.000 0.469 82 F N 3.056 122.941 119.950 -0.109 0.000 2.604 82 F HA 0.285 4.811 4.527 -0.002 0.000 0.298 82 F C 1.953 177.754 175.800 0.002 0.000 1.131 82 F CA 1.597 59.589 58.000 -0.012 0.000 1.457 82 F CB -0.693 38.151 39.000 -0.260 0.000 1.095 82 F HN 0.407 nan 8.300 nan 0.000 0.574 83 G N -0.148 108.636 108.800 -0.026 0.000 2.559 83 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.216 83 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.216 83 G C 1.872 176.668 174.900 -0.172 0.000 1.126 83 G CA 0.556 45.605 45.100 -0.085 0.000 0.778 83 G HN 0.544 nan 8.290 nan 0.000 0.543 84 G N 1.068 109.799 108.800 -0.114 0.000 2.408 84 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.217 84 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.217 84 G C 1.607 176.463 174.900 -0.074 0.000 1.150 84 G CA 0.734 45.848 45.100 0.023 0.000 0.776 84 G HN 0.373 nan 8.290 nan 0.000 0.542 85 I N 1.389 121.778 120.570 -0.301 0.000 2.252 85 I HA -0.079 4.090 4.170 -0.002 0.000 0.245 85 I C 2.372 178.288 176.117 -0.334 0.000 1.102 85 I CA 0.984 62.047 61.300 -0.394 0.000 1.385 85 I CB -0.491 37.100 38.000 -0.681 0.000 1.064 85 I HN 0.150 nan 8.210 nan 0.000 0.414 86 N N 0.682 119.170 118.700 -0.354 0.000 2.069 86 N HA -0.206 4.533 4.740 -0.002 0.000 0.191 86 N C 1.971 177.366 175.510 -0.192 0.000 1.031 86 N CA 1.886 54.813 53.050 -0.204 0.000 0.852 86 N CB -0.405 37.983 38.487 -0.165 0.000 1.018 86 N HN 0.507 nan 8.380 nan 0.000 0.423 87 I N -1.859 118.563 120.570 -0.247 0.000 2.353 87 I HA 0.032 4.201 4.170 -0.002 0.000 0.248 87 I C 2.194 178.158 176.117 -0.256 0.000 1.119 87 I CA 0.959 62.105 61.300 -0.257 0.000 1.417 87 I CB -0.381 37.395 38.000 -0.373 0.000 1.078 87 I HN -0.014 nan 8.210 nan 0.000 0.421 88 A N 1.836 124.416 122.820 -0.401 0.000 1.883 88 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 88 A C 2.216 179.510 177.584 -0.484 0.000 1.186 88 A CA 1.728 53.257 52.037 -0.847 0.000 0.624 88 A CB -0.931 17.030 19.000 -1.730 0.000 0.822 88 A HN 0.452 nan 8.150 nan 0.000 0.444 89 L N -0.360 120.770 121.223 -0.156 0.000 1.990 89 L HA -0.206 4.133 4.340 -0.002 0.000 0.213 89 L C 3.002 179.894 176.870 0.036 0.000 1.072 89 L CA 2.181 57.086 54.840 0.109 0.000 0.755 89 L CB -1.303 40.795 42.059 0.065 0.000 0.889 89 L HN 0.427 nan 8.230 nan 0.000 0.432 90 A N -1.177 121.638 122.820 -0.009 0.000 1.930 90 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 90 A C 2.410 180.039 177.584 0.075 0.000 1.175 90 A CA 1.651 53.717 52.037 0.047 0.000 0.627 90 A CB -0.843 18.170 19.000 0.022 0.000 0.815 90 A HN 0.424 nan 8.150 nan 0.000 0.443 91 A N -0.642 122.204 122.820 0.044 0.000 2.019 91 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 91 A C 1.746 179.405 177.584 0.125 0.000 1.164 91 A CA 1.872 53.971 52.037 0.104 0.000 0.644 91 A CB -0.429 18.678 19.000 0.177 0.000 0.805 91 A HN 0.412 nan 8.150 nan 0.000 0.449 92 D N -0.873 119.598 120.400 0.117 0.000 2.347 92 D HA 0.093 4.732 4.640 -0.002 0.000 0.213 92 D C 1.550 177.846 176.300 -0.007 0.000 0.985 92 D CA 0.548 54.624 54.000 0.125 0.000 0.879 92 D CB 0.045 40.975 40.800 0.217 0.000 0.919 92 D HN 0.542 nan 8.370 nan 0.000 0.526 93 I N -1.483 119.029 120.570 -0.097 0.000 2.947 93 I HA 0.028 4.197 4.170 -0.002 0.000 0.263 93 I C 0.150 175.922 176.117 -0.574 0.000 1.130 93 I CA 0.297 61.368 61.300 -0.383 0.000 1.448 93 I CB 0.386 38.074 38.000 -0.520 0.000 1.222 93 I HN -0.207 nan 8.210 nan 0.000 0.453 94 F N 2.125 122.082 119.950 0.012 0.000 2.627 94 F HA 0.338 4.864 4.527 -0.002 0.000 0.329 94 F C -1.645 174.155 175.800 0.000 0.000 1.378 94 F CA -2.089 55.912 58.000 0.001 0.000 1.134 94 F CB -0.198 38.793 39.000 -0.016 0.000 1.229 94 F HN -0.117 nan 8.300 nan 0.000 0.537 95 P HA -0.205 nan 4.420 nan 0.000 0.219 95 P C 1.363 178.706 177.300 0.072 0.000 1.146 95 P CA 1.442 64.595 63.100 0.087 0.000 0.808 95 P CB 0.348 32.087 31.700 0.065 0.000 0.779 96 A N -0.098 122.773 122.820 0.084 0.000 2.218 96 A HA 0.005 4.324 4.320 -0.002 0.000 0.209 96 A C 1.909 179.521 177.584 0.047 0.000 1.168 96 A CA 0.542 52.614 52.037 0.059 0.000 0.804 96 A CB -0.584 18.451 19.000 0.058 0.000 0.834 96 A HN 0.144 nan 8.150 nan 0.000 0.482 97 K N -0.238 120.200 120.400 0.062 0.000 2.444 97 K HA 0.274 4.594 4.320 -0.002 0.000 0.193 97 K C -0.602 175.977 176.600 -0.034 0.000 1.024 97 K CA 0.366 56.656 56.287 0.004 0.000 1.077 97 K CB 0.210 32.693 32.500 -0.030 0.000 0.833 97 K HN 0.459 nan 8.250 nan 0.000 0.517 98 I N 1.250 121.809 120.570 -0.019 0.000 2.420 98 I HA 0.123 4.292 4.170 -0.002 0.000 0.282 98 I C 1.111 177.194 176.117 -0.056 0.000 1.019 98 I CA -0.499 60.765 61.300 -0.060 0.000 1.130 98 I CB 1.764 39.735 38.000 -0.047 0.000 1.262 98 I HN -0.096 nan 8.210 nan 0.000 0.454 99 K N 4.507 124.856 120.400 -0.085 0.000 2.002 99 K HA -0.024 4.295 4.320 -0.002 0.000 0.209 99 K C 0.288 176.831 176.600 -0.095 0.000 1.048 99 K CA 1.386 57.632 56.287 -0.069 0.000 0.930 99 K CB 0.494 32.939 32.500 -0.091 0.000 0.714 99 K HN 0.421 nan 8.250 nan 0.000 0.438 100 V N 0.941 120.745 119.914 -0.184 0.000 2.924 100 V HA 0.286 4.405 4.120 -0.002 0.000 0.300 100 V C -1.684 174.255 176.094 -0.258 0.000 1.227 100 V CA -0.925 61.222 62.300 -0.255 0.000 0.954 100 V CB 1.819 33.349 31.823 -0.488 0.000 1.055 100 V HN 0.096 nan 8.190 nan 0.000 0.429 101 L N 6.245 127.349 121.223 -0.199 0.000 2.276 101 L HA 0.595 4.934 4.340 -0.002 0.000 0.286 101 L C -0.537 176.164 176.870 -0.282 0.000 1.061 101 L CA -0.653 54.036 54.840 -0.252 0.000 0.807 101 L CB 1.696 43.670 42.059 -0.141 0.000 1.177 101 L HN 0.470 nan 8.230 nan 0.000 0.429 102 V N 4.173 123.856 119.914 -0.385 0.000 2.313 102 V HA 0.274 4.393 4.120 -0.002 0.000 0.278 102 V C -0.342 175.521 176.094 -0.384 0.000 1.017 102 V CA -0.382 61.742 62.300 -0.292 0.000 0.823 102 V CB 0.899 32.570 31.823 -0.253 0.000 1.010 102 V HN 0.374 nan 8.190 nan 0.000 0.443 103 F N 5.503 125.323 119.950 -0.217 0.000 2.368 103 F HA 0.421 4.947 4.527 -0.002 0.000 0.362 103 F C 0.036 175.483 175.800 -0.589 0.000 1.137 103 F CA -0.435 57.354 58.000 -0.351 0.000 1.161 103 F CB 1.045 39.851 39.000 -0.324 0.000 1.265 103 F HN 0.318 nan 8.300 nan 0.000 0.530 104 L N 5.910 127.024 121.223 -0.183 0.000 2.255 104 L HA 0.395 4.734 4.340 -0.002 0.000 0.289 104 L C 0.317 177.206 176.870 0.031 0.000 1.046 104 L CA -0.308 54.480 54.840 -0.087 0.000 0.816 104 L CB -0.047 42.052 42.059 0.067 0.000 1.197 104 L HN 0.536 nan 8.230 nan 0.000 0.427 105 N N 2.987 121.674 118.700 -0.022 0.000 2.693 105 N HA -0.243 4.496 4.740 -0.002 0.000 0.250 105 N C -0.188 175.343 175.510 0.035 0.000 1.033 105 N CA 1.194 54.336 53.050 0.152 0.000 0.747 105 N CB -1.054 37.571 38.487 0.231 0.000 0.964 105 N HN 0.727 nan 8.380 nan 0.000 0.540 106 A N -0.666 122.133 122.820 -0.035 0.000 2.281 106 A HA 0.732 5.052 4.320 -0.002 0.000 0.329 106 A C -0.041 177.566 177.584 0.039 0.000 1.122 106 A CA -0.572 51.443 52.037 -0.036 0.000 0.850 106 A CB 0.547 19.620 19.000 0.121 0.000 1.207 106 A HN 0.075 nan 8.150 nan 0.000 0.495 107 F N 0.390 120.435 119.950 0.159 0.000 2.472 107 F HA 0.353 4.879 4.527 -0.001 0.000 0.364 107 F C 0.283 176.139 175.800 0.094 0.000 1.090 107 F CA -0.122 57.965 58.000 0.145 0.000 1.188 107 F CB 0.976 40.009 39.000 0.054 0.000 1.105 107 F HN 0.318 nan 8.300 nan 0.000 0.536 108 L N 7.696 129.023 121.223 0.175 0.000 2.287 108 L HA 0.553 4.892 4.340 -0.002 0.000 0.280 108 L C -2.590 174.201 176.870 -0.131 0.000 1.055 108 L CA -2.215 52.515 54.840 -0.184 0.000 0.863 108 L CB 0.129 42.046 42.059 -0.237 0.000 1.245 108 L HN 0.215 nan 8.230 nan 0.000 0.432 109 P HA 0.309 nan 4.420 nan 0.000 0.276 109 P C -1.242 175.796 177.300 -0.437 0.000 1.244 109 P CA -0.346 62.650 63.100 -0.173 0.000 0.801 109 P CB 0.778 32.342 31.700 -0.226 0.000 1.006 110 D N -1.158 118.995 120.400 -0.411 0.000 2.560 110 D HA 0.280 4.919 4.640 -0.002 0.000 0.277 110 D C 0.168 176.236 176.300 -0.387 0.000 1.194 110 D CA -0.334 53.096 54.000 -0.950 0.000 1.092 110 D CB -0.395 40.161 40.800 -0.406 0.000 1.169 110 D HN 0.227 nan 8.370 nan 0.000 0.607 111 T N -2.360 112.045 114.554 -0.247 0.000 3.231 111 T HA 0.280 4.629 4.350 -0.002 0.000 0.292 111 T C 0.260 174.977 174.700 0.029 0.000 1.001 111 T CA 0.053 62.185 62.100 0.054 0.000 0.920 111 T CB -0.288 68.678 68.868 0.165 0.000 1.140 111 T HN 0.429 nan 8.240 nan 0.000 0.525 112 T N -0.442 114.089 114.554 -0.038 0.000 3.028 112 T HA 0.282 4.631 4.350 -0.002 0.000 0.250 112 T C 0.058 174.548 174.700 -0.350 0.000 0.979 112 T CA 0.177 62.163 62.100 -0.190 0.000 1.004 112 T CB 0.348 69.055 68.868 -0.269 0.000 1.120 112 T HN 0.378 nan 8.240 nan 0.000 0.482 113 H N 0.866 119.853 119.070 -0.138 0.000 2.570 113 H HA 0.595 5.150 4.556 -0.002 0.000 0.342 113 H C 0.167 175.464 175.328 -0.050 0.000 1.245 113 H CA -0.954 54.997 56.048 -0.162 0.000 1.318 113 H CB 0.399 29.867 29.762 -0.490 0.000 1.694 113 H HN 0.045 nan 8.280 nan 0.000 0.592 114 V N -0.595 119.399 119.914 0.132 0.000 3.032 114 V HA 0.002 4.121 4.120 -0.002 0.000 0.307 114 V C -1.881 174.274 176.094 0.101 0.000 1.097 114 V CA -1.083 61.262 62.300 0.074 0.000 1.191 114 V CB 0.316 32.191 31.823 0.087 0.000 0.964 114 V HN 0.691 nan 8.190 nan 0.000 0.494 115 P HA -0.108 nan 4.420 nan 0.000 0.219 115 P C 1.714 179.101 177.300 0.146 0.000 1.146 115 P CA 1.895 64.985 63.100 -0.016 0.000 0.808 115 P CB -0.032 31.471 31.700 -0.329 0.000 0.779 116 S N -2.636 113.144 115.700 0.134 0.000 2.562 116 S HA -0.109 4.360 4.470 -0.002 0.000 0.221 116 S C 1.809 176.522 174.600 0.188 0.000 0.975 116 S CA 0.318 58.612 58.200 0.156 0.000 0.918 116 S CB -1.277 62.008 63.200 0.141 0.000 0.772 116 S HN 0.163 nan 8.310 nan 0.000 0.531 117 H N 3.149 122.298 119.070 0.132 0.000 2.260 117 H HA -0.174 4.381 4.556 -0.002 0.000 0.288 117 H C 2.083 177.543 175.328 0.220 0.000 1.094 117 H CA 3.087 59.223 56.048 0.147 0.000 1.197 117 H CB -0.727 29.105 29.762 0.117 0.000 1.346 117 H HN 0.354 nan 8.280 nan 0.000 0.486 118 V N -0.996 119.036 119.914 0.197 0.000 2.759 118 V HA -0.110 4.009 4.120 -0.002 0.000 0.256 118 V C 2.416 178.715 176.094 0.340 0.000 1.080 118 V CA 1.736 64.238 62.300 0.336 0.000 1.101 118 V CB -0.794 31.253 31.823 0.374 0.000 0.698 118 V HN 0.409 nan 8.190 nan 0.000 0.477 119 L N 0.020 121.305 121.223 0.103 0.000 2.095 119 L HA -0.020 4.319 4.340 -0.002 0.000 0.204 119 L C 2.651 179.618 176.870 0.161 0.000 1.080 119 L CA 1.723 56.564 54.840 0.002 0.000 0.759 119 L CB -0.722 41.335 42.059 -0.004 0.000 0.914 119 L HN 0.283 nan 8.230 nan 0.000 0.439 120 D N 0.460 120.929 120.400 0.115 0.000 2.084 120 D HA -0.218 4.421 4.640 -0.002 0.000 0.194 120 D C 2.026 178.348 176.300 0.037 0.000 0.990 120 D CA 1.316 55.359 54.000 0.072 0.000 0.826 120 D CB -0.111 40.719 40.800 0.050 0.000 0.971 120 D HN 0.117 nan 8.370 nan 0.000 0.453 121 K N 0.258 120.660 120.400 0.004 0.000 2.152 121 K HA -0.223 4.096 4.320 -0.002 0.000 0.206 121 K C 2.148 178.800 176.600 0.086 0.000 1.048 121 K CA 0.944 57.208 56.287 -0.038 0.000 0.933 121 K CB -0.562 31.794 32.500 -0.240 0.000 0.721 121 K HN 0.183 nan 8.250 nan 0.000 0.447 122 Y N 0.555 120.888 120.300 0.055 0.000 2.153 122 Y HA -0.053 4.497 4.550 -0.002 0.000 0.289 122 Y C 1.806 177.596 175.900 -0.184 0.000 1.127 122 Y CA 2.066 59.977 58.100 -0.314 0.000 1.131 122 Y CB -0.145 38.215 38.460 -0.167 0.000 0.995 122 Y HN 0.012 nan 8.280 nan 0.000 0.505 123 M N 0.126 119.685 119.600 -0.067 0.000 2.358 123 M HA -0.195 4.284 4.480 -0.002 0.000 0.264 123 M C 1.428 177.616 176.300 -0.187 0.000 1.064 123 M CA 1.621 56.839 55.300 -0.137 0.000 1.093 123 M CB -0.212 32.395 32.600 0.011 0.000 1.401 123 M HN 0.321 nan 8.290 nan 0.000 0.440 124 E N 0.055 120.157 120.200 -0.163 0.000 2.482 124 E HA 0.050 4.399 4.350 -0.002 0.000 0.196 124 E C 0.325 176.817 176.600 -0.180 0.000 1.047 124 E CA -0.018 56.295 56.400 -0.146 0.000 0.869 124 E CB 0.024 29.657 29.700 -0.111 0.000 0.836 124 E HN 0.523 nan 8.360 nan 0.000 0.520 125 M N 1.820 121.259 119.600 -0.269 0.000 2.250 125 M HA 0.079 4.558 4.480 -0.002 0.000 0.325 125 M C -2.051 174.134 176.300 -0.192 0.000 1.084 125 M CA -1.410 53.734 55.300 -0.259 0.000 1.161 125 M CB -0.365 31.994 32.600 -0.401 0.000 1.481 125 M HN -0.235 nan 8.290 nan 0.000 0.449 126 P HA 0.226 nan 4.420 nan 0.000 0.267 126 P C 0.358 177.604 177.300 -0.090 0.000 1.205 126 P CA 0.439 63.480 63.100 -0.097 0.000 0.765 126 P CB 0.596 32.255 31.700 -0.068 0.000 0.828 127 G N 1.422 110.175 108.800 -0.078 0.000 2.731 127 G HA2 0.344 4.303 3.960 -0.002 0.000 0.218 127 G HA3 0.344 4.303 3.960 -0.002 0.000 0.218 127 G C -0.150 174.716 174.900 -0.056 0.000 1.349 127 G CA 0.141 45.208 45.100 -0.055 0.000 1.225 127 G HN 0.967 nan 8.290 nan 0.000 0.526 128 G N -1.580 107.198 108.800 -0.038 0.000 2.342 128 G HA2 0.574 4.533 3.960 -0.002 0.000 0.297 128 G HA3 0.574 4.533 3.960 -0.002 0.000 0.297 128 G C -1.068 173.842 174.900 0.018 0.000 1.313 128 G CA -0.103 44.987 45.100 -0.018 0.000 0.830 128 G HN 1.197 nan 8.290 nan 0.000 0.506 129 L N 1.978 123.206 121.223 0.009 0.000 3.100 129 L HA 0.440 4.779 4.340 -0.002 0.000 0.259 129 L C 1.566 178.305 176.870 -0.219 0.000 1.316 129 L CA 0.320 55.054 54.840 -0.176 0.000 0.992 129 L CB -0.135 41.691 42.059 -0.390 0.000 1.390 129 L HN 1.391 nan 8.230 nan 0.000 0.550 130 G N 2.053 110.886 108.800 0.056 0.000 2.651 130 G HA2 -0.418 3.541 3.960 -0.002 0.000 0.315 130 G HA3 -0.418 3.541 3.960 -0.002 0.000 0.315 130 G C 0.449 175.359 174.900 0.018 0.000 1.258 130 G CA 0.685 45.850 45.100 0.109 0.000 1.002 130 G HN 0.654 nan 8.290 nan 0.000 0.551 131 D N 0.496 120.914 120.400 0.029 0.000 2.358 131 D HA 0.241 4.881 4.640 -0.002 0.000 0.224 131 D C 1.026 177.262 176.300 -0.107 0.000 1.123 131 D CA 0.238 54.232 54.000 -0.010 0.000 0.833 131 D CB -1.001 39.818 40.800 0.032 0.000 0.946 131 D HN 0.558 nan 8.370 nan 0.000 0.505 132 C N 1.296 120.431 119.300 -0.275 0.000 2.702 132 C HA 0.124 4.583 4.460 -0.002 0.000 0.411 132 C C 0.727 175.448 174.990 -0.448 0.000 1.286 132 C CA -0.244 58.484 59.018 -0.484 0.000 1.979 132 C CB -0.300 26.913 27.740 -0.879 0.000 2.728 132 C HN 0.312 nan 8.230 nan 0.000 0.652 133 E N 1.075 120.999 120.200 -0.461 0.000 2.145 133 E HA 0.378 4.727 4.350 -0.002 0.000 0.262 133 E C -1.191 175.184 176.600 -0.375 0.000 0.883 133 E CA -0.059 56.169 56.400 -0.287 0.000 0.748 133 E CB 0.759 30.366 29.700 -0.156 0.000 1.140 133 E HN 0.445 nan 8.360 nan 0.000 0.417 134 F N 1.910 121.779 119.950 -0.135 0.000 2.412 134 F HA 0.276 4.803 4.527 -0.001 0.000 0.348 134 F C 0.904 176.650 175.800 -0.090 0.000 1.102 134 F CA -0.160 57.765 58.000 -0.126 0.000 1.196 134 F CB 1.042 39.968 39.000 -0.123 0.000 1.144 134 F HN 0.306 nan 8.300 nan 0.000 0.541 135 S N 0.514 116.261 115.700 0.077 0.000 2.685 135 S HA 0.801 5.270 4.470 -0.002 0.000 0.282 135 S C -0.976 173.650 174.600 0.042 0.000 1.159 135 S CA -1.025 57.199 58.200 0.041 0.000 0.833 135 S CB 1.918 65.117 63.200 -0.001 0.000 1.151 135 S HN 0.430 nan 8.310 nan 0.000 0.485 136 S N 0.069 115.795 115.700 0.043 0.000 2.634 136 S HA 0.695 5.164 4.470 -0.002 0.000 0.296 136 S C -1.569 173.100 174.600 0.114 0.000 1.104 136 S CA -0.671 57.561 58.200 0.054 0.000 0.920 136 S CB 1.314 64.532 63.200 0.030 0.000 1.111 136 S HN 0.819 nan 8.310 nan 0.000 0.493 137 H N 1.152 120.211 119.070 -0.018 0.000 3.083 137 H HA 0.238 4.793 4.556 -0.001 0.000 0.339 137 H C -1.406 173.919 175.328 -0.004 0.000 1.020 137 H CA -0.415 55.625 56.048 -0.013 0.000 1.360 137 H CB 0.926 30.676 29.762 -0.019 0.000 1.811 137 H HN 0.594 nan 8.280 nan 0.000 0.493 138 E N 3.220 123.249 120.200 -0.285 0.000 2.316 138 E HA 0.186 4.535 4.350 -0.002 0.000 0.275 138 E C 0.218 176.513 176.600 -0.508 0.000 1.029 138 E CA 0.048 56.274 56.400 -0.289 0.000 0.871 138 E CB 1.447 31.069 29.700 -0.131 0.000 1.022 138 E HN 0.635 nan 8.360 nan 0.000 0.418 139 T N -0.626 113.743 114.554 -0.308 0.000 2.858 139 T HA 0.317 4.666 4.350 -0.002 0.000 0.285 139 T C 0.894 175.540 174.700 -0.090 0.000 1.052 139 T CA -0.951 61.017 62.100 -0.220 0.000 1.009 139 T CB 1.502 70.285 68.868 -0.140 0.000 1.241 139 T HN 0.462 nan 8.240 nan 0.000 0.542 140 R N 0.152 120.628 120.500 -0.039 0.000 2.170 140 R HA -0.031 4.309 4.340 -0.002 0.000 0.242 140 R C -0.026 176.269 176.300 -0.008 0.000 1.145 140 R CA 1.454 57.547 56.100 -0.012 0.000 0.984 140 R CB -0.236 30.070 30.300 0.011 0.000 0.869 140 R HN 0.541 nan 8.270 nan 0.000 0.455 141 N N -0.168 118.528 118.700 -0.007 0.000 2.660 141 N HA 0.242 4.981 4.740 -0.002 0.000 0.316 141 N C -0.752 174.755 175.510 -0.005 0.000 1.774 141 N CA 0.656 53.708 53.050 0.002 0.000 0.946 141 N CB 1.348 39.847 38.487 0.020 0.000 1.322 141 N HN 0.397 nan 8.380 nan 0.000 0.492 142 G N 0.042 108.829 108.800 -0.022 0.000 2.698 142 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.225 142 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.225 142 G C -0.186 174.685 174.900 -0.047 0.000 1.345 142 G CA -0.416 44.668 45.100 -0.026 0.000 0.871 142 G HN 0.452 nan 8.290 nan 0.000 0.540 143 T N -2.009 112.522 114.554 -0.038 0.000 2.910 143 T HA 0.605 4.954 4.350 -0.002 0.000 0.293 143 T C 0.433 175.118 174.700 -0.025 0.000 1.015 143 T CA 0.371 62.442 62.100 -0.048 0.000 1.094 143 T CB 1.540 70.391 68.868 -0.028 0.000 0.968 143 T HN 1.103 nan 8.240 nan 0.000 0.521 144 M N 2.407 121.991 119.600 -0.026 0.000 2.294 144 M HA 0.439 4.918 4.480 -0.002 0.000 0.335 144 M C -0.803 175.493 176.300 -0.007 0.000 1.079 144 M CA -0.485 54.810 55.300 -0.008 0.000 0.982 144 M CB 1.555 34.168 32.600 0.022 0.000 1.651 144 M HN 0.704 nan 8.290 nan 0.000 0.437 145 S N 5.720 121.398 115.700 -0.036 0.000 2.465 145 S HA 0.547 5.017 4.470 -0.002 0.000 0.279 145 S C -0.439 174.115 174.600 -0.076 0.000 1.201 145 S CA -0.650 57.535 58.200 -0.025 0.000 1.053 145 S CB 0.326 63.526 63.200 -0.000 0.000 0.953 145 S HN 0.602 nan 8.310 nan 0.000 0.488 146 L N 3.120 124.314 121.223 -0.048 0.000 2.332 146 L HA 0.783 5.122 4.340 -0.002 0.000 0.269 146 L C -0.702 176.107 176.870 -0.102 0.000 1.016 146 L CA -1.054 53.736 54.840 -0.084 0.000 0.809 146 L CB 1.144 43.162 42.059 -0.068 0.000 1.280 146 L HN 0.434 nan 8.230 nan 0.000 0.447 147 L N 1.531 122.677 121.223 -0.128 0.000 2.505 147 L HA 0.511 4.850 4.340 -0.002 0.000 0.259 147 L C -1.300 175.376 176.870 -0.324 0.000 0.952 147 L CA -0.288 54.352 54.840 -0.332 0.000 0.840 147 L CB 1.978 43.728 42.059 -0.515 0.000 1.358 147 L HN 0.520 nan 8.230 nan 0.000 0.409 148 K N 4.740 124.908 120.400 -0.386 0.000 2.397 148 K HA 0.614 4.933 4.320 -0.002 0.000 0.253 148 K C -0.917 175.484 176.600 -0.331 0.000 0.932 148 K CA -0.717 55.401 56.287 -0.281 0.000 0.795 148 K CB 1.622 34.041 32.500 -0.135 0.000 1.159 148 K HN 0.782 nan 8.250 nan 0.000 0.424 149 M N 1.659 121.119 119.600 -0.234 0.000 2.226 149 M HA 0.197 4.676 4.480 -0.002 0.000 0.324 149 M C 0.823 177.101 176.300 -0.036 0.000 1.112 149 M CA -0.058 55.131 55.300 -0.185 0.000 1.176 149 M CB 0.749 33.317 32.600 -0.053 0.000 1.430 149 M HN 0.721 nan 8.290 nan 0.000 0.462 150 G N 0.924 109.717 108.800 -0.013 0.000 2.417 150 G HA2 0.504 4.463 3.960 -0.002 0.000 0.334 150 G HA3 0.504 4.463 3.960 -0.002 0.000 0.334 150 G C -2.508 172.459 174.900 0.111 0.000 1.150 150 G CA -1.476 43.652 45.100 0.046 0.000 0.923 150 G HN 0.386 nan 8.290 nan 0.000 0.485 151 P HA -0.088 nan 4.420 nan 0.000 0.215 151 P C 1.680 179.116 177.300 0.227 0.000 1.157 151 P CA 1.323 64.517 63.100 0.156 0.000 0.868 151 P CB 0.284 32.059 31.700 0.126 0.000 0.788 152 K N -1.390 119.104 120.400 0.156 0.000 2.026 152 K HA -0.155 4.164 4.320 -0.002 0.000 0.208 152 K C 2.085 178.755 176.600 0.117 0.000 1.048 152 K CA 1.351 57.704 56.287 0.110 0.000 0.929 152 K CB -0.833 31.721 32.500 0.091 0.000 0.713 152 K HN 0.108 nan 8.250 nan 0.000 0.439 153 F N 1.684 121.652 119.950 0.029 0.000 2.095 153 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 153 F C 2.118 177.967 175.800 0.081 0.000 1.104 153 F CA 1.506 59.524 58.000 0.030 0.000 1.232 153 F CB -0.095 38.902 39.000 -0.005 0.000 0.987 153 F HN -0.083 nan 8.300 nan 0.000 0.475 154 M N 0.253 119.914 119.600 0.103 0.000 2.086 154 M HA -0.233 4.246 4.480 -0.002 0.000 0.261 154 M C 2.343 178.733 176.300 0.151 0.000 1.067 154 M CA 2.028 57.432 55.300 0.174 0.000 1.116 154 M CB -0.556 32.245 32.600 0.336 0.000 1.348 154 M HN 0.086 nan 8.290 nan 0.000 0.407 155 K N 0.278 120.661 120.400 -0.029 0.000 2.097 155 K HA -0.096 4.223 4.320 -0.002 0.000 0.205 155 K C 1.824 178.301 176.600 -0.205 0.000 1.050 155 K CA 1.414 57.461 56.287 -0.401 0.000 0.938 155 K CB 0.019 32.072 32.500 -0.744 0.000 0.718 155 K HN 0.307 nan 8.250 nan 0.000 0.442 156 A N 0.507 123.232 122.820 -0.157 0.000 2.030 156 A HA 0.060 4.379 4.320 -0.002 0.000 0.215 156 A C 1.699 179.191 177.584 -0.153 0.000 1.164 156 A CA 0.538 52.498 52.037 -0.128 0.000 0.697 156 A CB 0.077 19.026 19.000 -0.085 0.000 0.827 156 A HN 0.229 nan 8.150 nan 0.000 0.457 157 R N -2.018 118.314 120.500 -0.279 0.000 2.419 157 R HA 0.356 4.695 4.340 -0.002 0.000 0.235 157 R C 0.705 176.859 176.300 -0.244 0.000 0.899 157 R CA 0.070 55.980 56.100 -0.316 0.000 1.048 157 R CB 0.261 30.241 30.300 -0.533 0.000 1.182 157 R HN 0.339 nan 8.270 nan 0.000 0.544 158 L N -1.635 119.486 121.223 -0.169 0.000 2.624 158 L HA 0.187 4.526 4.340 -0.002 0.000 0.222 158 L C 0.552 177.320 176.870 -0.169 0.000 1.046 158 L CA 1.030 55.814 54.840 -0.093 0.000 0.872 158 L CB 0.354 42.406 42.059 -0.011 0.000 1.190 158 L HN 0.022 nan 8.230 nan 0.000 0.487 159 Y N -0.709 119.597 120.300 0.011 0.000 2.696 159 Y HA 0.147 4.696 4.550 -0.002 0.000 0.260 159 Y C 1.646 177.522 175.900 -0.040 0.000 1.165 159 Y CA -0.470 57.649 58.100 0.032 0.000 1.189 159 Y CB -0.255 38.274 38.460 0.115 0.000 1.180 159 Y HN 0.170 nan 8.280 nan 0.000 0.538 160 Q N -0.097 119.728 119.800 0.041 0.000 2.197 160 Q HA -0.179 4.160 4.340 -0.002 0.000 0.207 160 Q C 0.848 176.857 176.000 0.015 0.000 0.984 160 Q CA 1.766 57.567 55.803 -0.004 0.000 0.869 160 Q CB -0.213 28.514 28.738 -0.018 0.000 0.906 160 Q HN 0.219 nan 8.270 nan 0.000 0.426 161 N N -1.006 117.713 118.700 0.032 0.000 2.203 161 N HA 0.132 4.871 4.740 -0.002 0.000 0.207 161 N C -0.922 174.619 175.510 0.052 0.000 1.130 161 N CA -0.131 52.938 53.050 0.031 0.000 0.861 161 N CB 0.452 38.950 38.487 0.018 0.000 1.005 161 N HN 0.142 nan 8.380 nan 0.000 0.507 162 C N 1.921 121.280 119.300 0.098 0.000 2.466 162 C HA 0.396 4.855 4.460 -0.002 0.000 0.379 162 C C -1.774 173.295 174.990 0.132 0.000 1.251 162 C CA -1.121 57.985 59.018 0.146 0.000 2.263 162 C CB 0.926 28.851 27.740 0.308 0.000 2.511 162 C HN 0.239 nan 8.230 nan 0.000 0.573 163 P HA 0.020 nan 4.420 nan 0.000 0.266 163 P C 0.793 178.175 177.300 0.138 0.000 1.193 163 P CA 0.077 63.242 63.100 0.108 0.000 0.770 163 P CB 0.307 32.070 31.700 0.105 0.000 0.836 164 I N 2.794 123.432 120.570 0.112 0.000 2.335 164 I HA -0.271 3.898 4.170 -0.002 0.000 0.251 164 I C 1.575 177.775 176.117 0.138 0.000 1.129 164 I CA 1.826 63.207 61.300 0.136 0.000 1.402 164 I CB -0.515 37.545 38.000 0.100 0.000 1.069 164 I HN 0.324 nan 8.210 nan 0.000 0.424 165 E N 0.598 120.861 120.200 0.104 0.000 2.118 165 E HA -0.218 4.131 4.350 -0.002 0.000 0.195 165 E C 1.894 178.548 176.600 0.090 0.000 0.992 165 E CA 1.648 58.094 56.400 0.077 0.000 0.804 165 E CB -0.365 29.384 29.700 0.081 0.000 0.741 165 E HN 0.574 nan 8.360 nan 0.000 0.458 166 D N -0.857 119.644 120.400 0.168 0.000 2.194 166 D HA -0.122 4.517 4.640 -0.002 0.000 0.204 166 D C 1.679 178.070 176.300 0.151 0.000 0.964 166 D CA 0.622 54.767 54.000 0.242 0.000 0.846 166 D CB -0.087 40.924 40.800 0.351 0.000 0.962 166 D HN 0.228 nan 8.370 nan 0.000 0.490 167 Y N 2.416 122.679 120.300 -0.061 0.000 2.200 167 Y HA -0.135 4.414 4.550 -0.002 0.000 0.290 167 Y C 2.129 177.879 175.900 -0.251 0.000 1.137 167 Y CA 1.312 59.207 58.100 -0.341 0.000 1.163 167 Y CB -0.013 38.334 38.460 -0.188 0.000 0.988 167 Y HN -0.209 nan 8.280 nan 0.000 0.518 168 E N 0.201 120.242 120.200 -0.264 0.000 2.077 168 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 168 E C 2.234 178.663 176.600 -0.285 0.000 0.989 168 E CA 1.258 57.467 56.400 -0.319 0.000 0.800 168 E CB -0.705 28.913 29.700 -0.138 0.000 0.746 168 E HN 0.494 nan 8.360 nan 0.000 0.452 169 L N 1.057 122.158 121.223 -0.203 0.000 2.042 169 L HA -0.138 4.201 4.340 -0.002 0.000 0.210 169 L C 2.211 178.860 176.870 -0.367 0.000 1.076 169 L CA 2.182 56.868 54.840 -0.256 0.000 0.749 169 L CB -0.706 41.249 42.059 -0.174 0.000 0.893 169 L HN 0.038 nan 8.230 nan 0.000 0.432 170 A N -0.788 121.884 122.820 -0.246 0.000 1.898 170 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 170 A C 2.325 179.827 177.584 -0.137 0.000 1.181 170 A CA 1.789 53.766 52.037 -0.100 0.000 0.620 170 A CB -0.529 18.471 19.000 0.000 0.000 0.819 170 A HN 0.502 nan 8.150 nan 0.000 0.442 171 K N -1.068 119.146 120.400 -0.311 0.000 2.152 171 K HA -0.078 4.241 4.320 -0.002 0.000 0.206 171 K C 1.759 178.313 176.600 -0.077 0.000 1.048 171 K CA 1.660 57.834 56.287 -0.187 0.000 0.933 171 K CB -0.242 32.016 32.500 -0.402 0.000 0.721 171 K HN 0.519 nan 8.250 nan 0.000 0.447 172 M N -0.123 119.359 119.600 -0.196 0.000 2.558 172 M HA -0.010 4.469 4.480 -0.002 0.000 0.255 172 M C 1.398 177.545 176.300 -0.254 0.000 1.113 172 M CA 0.962 56.135 55.300 -0.213 0.000 1.097 172 M CB 0.415 32.869 32.600 -0.244 0.000 1.426 172 M HN 0.077 nan 8.290 nan 0.000 0.488 173 L N -2.392 118.657 121.223 -0.290 0.000 2.766 173 L HA 0.168 4.508 4.340 -0.002 0.000 0.241 173 L C 0.713 177.552 176.870 -0.051 0.000 1.080 173 L CA -0.371 54.259 54.840 -0.350 0.000 0.909 173 L CB -0.131 41.322 42.059 -1.010 0.000 1.277 173 L HN 0.285 nan 8.230 nan 0.000 0.510 174 H N 0.757 119.814 119.070 -0.022 0.000 2.871 174 H HA 0.379 4.934 4.556 -0.002 0.000 0.355 174 H C -0.232 175.119 175.328 0.038 0.000 1.092 174 H CA -0.159 55.918 56.048 0.047 0.000 1.420 174 H CB 0.606 30.351 29.762 -0.028 0.000 1.400 174 H HN 0.043 nan 8.280 nan 0.000 0.604 175 R N 1.932 122.426 120.500 -0.011 0.000 2.888 175 R HA 0.187 4.526 4.340 -0.002 0.000 0.266 175 R C -0.811 175.536 176.300 0.079 0.000 1.020 175 R CA -1.262 54.808 56.100 -0.050 0.000 0.963 175 R CB 1.659 31.990 30.300 0.052 0.000 1.197 175 R HN 0.805 nan 8.270 nan 0.000 0.481 176 Q N 0.532 120.346 119.800 0.023 0.000 2.337 176 Q HA 0.330 4.669 4.340 -0.002 0.000 0.270 176 Q C -0.583 175.523 176.000 0.176 0.000 1.002 176 Q CA 0.198 56.046 55.803 0.075 0.000 0.888 176 Q CB 0.910 29.636 28.738 -0.019 0.000 1.222 176 Q HN 0.773 nan 8.270 nan 0.000 0.400 177 G N 1.348 110.344 108.800 0.327 0.000 3.058 177 G HA2 0.572 4.531 3.960 -0.002 0.000 0.282 177 G HA3 0.572 4.531 3.960 -0.002 0.000 0.282 177 G C -1.553 173.350 174.900 0.006 0.000 1.248 177 G CA -0.349 44.829 45.100 0.131 0.000 0.822 177 G HN 0.602 nan 8.290 nan 0.000 0.579 178 S N -2.131 113.363 115.700 -0.344 0.000 2.570 178 S HA 0.573 5.042 4.470 -0.002 0.000 0.270 178 S C -0.984 173.300 174.600 -0.528 0.000 1.149 178 S CA -0.479 57.416 58.200 -0.507 0.000 0.837 178 S CB 1.253 63.870 63.200 -0.972 0.000 1.124 178 S HN 0.335 nan 8.310 nan 0.000 0.465 179 F N 1.886 121.467 119.950 -0.614 0.000 2.727 179 F HA 0.435 4.961 4.527 -0.002 0.000 0.302 179 F C 0.556 176.321 175.800 -0.059 0.000 1.097 179 F CA -1.048 56.608 58.000 -0.575 0.000 1.330 179 F CB -0.777 38.103 39.000 -0.201 0.000 1.084 179 F HN 0.673 nan 8.300 nan 0.000 0.578 180 F N -0.107 119.838 119.950 -0.008 0.000 3.090 180 F HA -0.356 4.171 4.527 -0.001 0.000 0.282 180 F C 1.701 177.574 175.800 0.123 0.000 0.923 180 F CA 0.734 58.771 58.000 0.062 0.000 0.977 180 F CB -2.316 36.737 39.000 0.088 0.000 0.954 180 F HN 0.034 nan 8.300 nan 0.000 0.695 181 T N -3.596 111.096 114.554 0.229 0.000 2.833 181 T HA -0.216 4.134 4.350 -0.002 0.000 0.269 181 T C 1.536 176.325 174.700 0.148 0.000 1.054 181 T CA 1.725 63.945 62.100 0.199 0.000 1.135 181 T CB -0.066 68.902 68.868 0.167 0.000 0.869 181 T HN 0.474 nan 8.240 nan 0.000 0.466 182 E N 1.316 121.589 120.200 0.122 0.000 2.046 182 E HA -0.021 4.328 4.350 -0.002 0.000 0.190 182 E C 2.068 178.731 176.600 0.106 0.000 0.982 182 E CA 1.072 57.528 56.400 0.092 0.000 0.800 182 E CB -0.368 29.370 29.700 0.063 0.000 0.756 182 E HN 0.520 nan 8.360 nan 0.000 0.449 183 D N 0.125 120.617 120.400 0.154 0.000 2.117 183 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 183 D C 1.698 178.061 176.300 0.105 0.000 0.987 183 D CA 0.890 54.977 54.000 0.145 0.000 0.829 183 D CB -0.011 40.924 40.800 0.224 0.000 0.961 183 D HN 0.096 nan 8.370 nan 0.000 0.460 184 L N 0.149 121.454 121.223 0.137 0.000 2.217 184 L HA -0.096 4.243 4.340 -0.002 0.000 0.211 184 L C 2.514 179.414 176.870 0.050 0.000 1.107 184 L CA 1.154 56.045 54.840 0.086 0.000 0.783 184 L CB -0.399 41.747 42.059 0.145 0.000 0.919 184 L HN 0.132 nan 8.230 nan 0.000 0.442 185 S N -0.296 115.448 115.700 0.074 0.000 2.423 185 S HA -0.162 4.307 4.470 -0.002 0.000 0.231 185 S C 1.641 176.261 174.600 0.033 0.000 1.014 185 S CA 0.708 58.945 58.200 0.062 0.000 0.965 185 S CB -0.254 62.988 63.200 0.071 0.000 0.785 185 S HN 0.424 nan 8.310 nan 0.000 0.495 186 K N 0.722 121.138 120.400 0.026 0.000 2.417 186 K HA 0.285 4.604 4.320 -0.002 0.000 0.196 186 K C 0.271 176.862 176.600 -0.015 0.000 1.023 186 K CA -0.008 56.285 56.287 0.010 0.000 1.122 186 K CB 0.215 32.726 32.500 0.018 0.000 0.850 186 K HN 0.293 nan 8.250 nan 0.000 0.521 187 K N 1.717 122.094 120.400 -0.039 0.000 2.123 187 K HA 0.147 4.467 4.320 -0.002 0.000 0.259 187 K C -0.641 175.884 176.600 -0.124 0.000 0.960 187 K CA -0.459 55.775 56.287 -0.088 0.000 0.872 187 K CB 1.060 33.484 32.500 -0.127 0.000 1.079 187 K HN -0.017 nan 8.250 nan 0.000 0.440 188 E N 3.044 123.165 120.200 -0.132 0.000 2.415 188 E HA -0.049 4.300 4.350 -0.002 0.000 0.263 188 E C -0.509 175.957 176.600 -0.224 0.000 0.995 188 E CA 0.152 56.472 56.400 -0.134 0.000 0.915 188 E CB 0.585 30.226 29.700 -0.099 0.000 0.951 188 E HN 0.388 nan 8.360 nan 0.000 0.449 189 K N 2.211 122.509 120.400 -0.170 0.000 2.440 189 K HA 0.033 4.352 4.320 -0.002 0.000 0.270 189 K C -0.601 175.894 176.600 -0.174 0.000 0.980 189 K CA -0.212 55.958 56.287 -0.194 0.000 0.953 189 K CB 0.275 32.733 32.500 -0.069 0.000 0.925 189 K HN 0.171 nan 8.250 nan 0.000 0.497 190 F N 1.492 121.447 119.950 0.007 0.000 2.572 190 F HA -0.037 4.489 4.527 -0.001 0.000 0.370 190 F C 1.370 177.232 175.800 0.104 0.000 1.103 190 F CA 0.117 58.154 58.000 0.062 0.000 1.286 190 F CB 0.481 39.550 39.000 0.116 0.000 1.105 190 F HN 0.667 nan 8.300 nan 0.000 0.583 191 S N 1.413 117.286 115.700 0.288 0.000 2.617 191 S HA 0.216 4.685 4.470 -0.002 0.000 0.269 191 S C 0.833 175.542 174.600 0.182 0.000 1.292 191 S CA -0.660 57.644 58.200 0.173 0.000 1.010 191 S CB 1.582 64.847 63.200 0.108 0.000 0.944 191 S HN 0.671 nan 8.310 nan 0.000 0.536 192 E N 0.878 121.144 120.200 0.110 0.000 2.230 192 E HA 0.013 4.362 4.350 -0.002 0.000 0.192 192 E C 1.472 178.102 176.600 0.050 0.000 0.987 192 E CA 1.024 57.469 56.400 0.076 0.000 0.841 192 E CB -0.174 29.557 29.700 0.052 0.000 0.783 192 E HN 0.808 nan 8.360 nan 0.000 0.481 193 E N -0.682 119.548 120.200 0.051 0.000 2.150 193 E HA 0.011 4.360 4.350 -0.002 0.000 0.193 193 E C 1.538 178.166 176.600 0.047 0.000 0.985 193 E CA 1.235 57.657 56.400 0.036 0.000 0.814 193 E CB -0.377 29.340 29.700 0.028 0.000 0.752 193 E HN 0.328 nan 8.360 nan 0.000 0.466 194 G N -0.313 108.535 108.800 0.080 0.000 2.548 194 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.221 194 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.221 194 G C 1.244 176.233 174.900 0.147 0.000 1.796 194 G CA 0.291 45.450 45.100 0.100 0.000 0.889 194 G HN 0.253 nan 8.290 nan 0.000 0.599 195 Y N 2.151 122.499 120.300 0.081 0.000 2.151 195 Y HA -0.102 4.447 4.550 -0.002 0.000 0.284 195 Y C 2.632 178.601 175.900 0.114 0.000 1.166 195 Y CA 1.900 60.045 58.100 0.075 0.000 1.163 195 Y CB -0.732 37.755 38.460 0.044 0.000 0.974 195 Y HN 0.151 nan 8.280 nan 0.000 0.511 196 G N -0.870 107.861 108.800 -0.116 0.000 2.432 196 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.219 196 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.219 196 G C 1.800 176.625 174.900 -0.126 0.000 1.135 196 G CA 1.333 46.328 45.100 -0.175 0.000 0.767 196 G HN 0.571 nan 8.290 nan 0.000 0.550 197 S N -0.267 115.404 115.700 -0.048 0.000 2.428 197 S HA 0.112 4.581 4.470 -0.002 0.000 0.230 197 S C 1.017 175.600 174.600 -0.029 0.000 1.014 197 S CA 0.123 58.304 58.200 -0.031 0.000 0.957 197 S CB -0.248 62.951 63.200 -0.001 0.000 0.784 197 S HN 0.037 nan 8.310 nan 0.000 0.499 198 V N 3.387 123.290 119.914 -0.019 0.000 2.715 198 V HA 0.155 4.274 4.120 -0.002 0.000 0.299 198 V C 0.461 176.544 176.094 -0.019 0.000 1.054 198 V CA -0.405 61.895 62.300 -0.001 0.000 1.077 198 V CB 0.683 32.531 31.823 0.042 0.000 0.972 198 V HN 0.448 nan 8.190 nan 0.000 0.484 199 Q N 4.249 124.043 119.800 -0.010 0.000 2.361 199 Q HA 0.262 4.601 4.340 -0.002 0.000 0.276 199 Q C 0.032 176.011 176.000 -0.036 0.000 1.022 199 Q CA 0.342 56.139 55.803 -0.010 0.000 0.898 199 Q CB 0.670 29.427 28.738 0.032 0.000 1.246 199 Q HN 0.852 nan 8.270 nan 0.000 0.410 200 R N -0.679 119.813 120.500 -0.012 0.000 2.584 200 R HA 0.743 5.082 4.340 -0.002 0.000 0.276 200 R C -0.685 175.658 176.300 0.071 0.000 1.046 200 R CA -0.847 55.299 56.100 0.077 0.000 0.906 200 R CB 0.892 31.351 30.300 0.265 0.000 1.215 200 R HN 0.318 nan 8.270 nan 0.000 0.449 201 V N -0.762 119.209 119.914 0.095 0.000 3.126 201 V HA 0.663 4.782 4.120 -0.002 0.000 0.314 201 V C -1.318 174.959 176.094 0.305 0.000 1.138 201 V CA -1.065 61.343 62.300 0.180 0.000 1.034 201 V CB 1.963 33.893 31.823 0.178 0.000 1.075 201 V HN 0.786 nan 8.190 nan 0.000 0.442 202 Y N 0.385 120.814 120.300 0.215 0.000 2.446 202 Y HA 0.802 5.351 4.550 -0.002 0.000 0.345 202 Y C -0.608 175.439 175.900 0.244 0.000 0.984 202 Y CA -0.696 57.532 58.100 0.215 0.000 1.058 202 Y CB 2.256 40.793 38.460 0.128 0.000 1.220 202 Y HN 0.628 nan 8.280 nan 0.000 0.455 203 V N 7.250 127.200 119.914 0.060 0.000 2.443 203 V HA 0.451 4.570 4.120 -0.002 0.000 0.293 203 V C -0.544 175.655 176.094 0.175 0.000 1.021 203 V CA -0.680 61.715 62.300 0.158 0.000 0.848 203 V CB 1.255 33.079 31.823 0.001 0.000 0.998 203 V HN 0.783 nan 8.190 nan 0.000 0.424 204 M N 2.589 122.373 119.600 0.307 0.000 2.464 204 M HA 0.743 5.222 4.480 -0.002 0.000 0.308 204 M C -0.475 175.936 176.300 0.185 0.000 1.127 204 M CA -0.318 55.165 55.300 0.305 0.000 0.913 204 M CB 2.235 35.075 32.600 0.401 0.000 1.689 204 M HN 0.333 nan 8.290 nan 0.000 0.445 205 S N 1.542 117.335 115.700 0.155 0.000 2.564 205 S HA 0.141 4.610 4.470 -0.002 0.000 0.278 205 S C 1.149 175.817 174.600 0.114 0.000 1.333 205 S CA -0.170 58.096 58.200 0.108 0.000 1.048 205 S CB 1.261 64.515 63.200 0.090 0.000 0.900 205 S HN 0.894 nan 8.310 nan 0.000 0.505 206 S N 1.661 117.413 115.700 0.087 0.000 2.453 206 S HA -0.023 4.446 4.470 -0.002 0.000 0.231 206 S C 0.485 175.129 174.600 0.073 0.000 1.005 206 S CA 0.424 58.671 58.200 0.078 0.000 0.949 206 S CB -0.230 63.007 63.200 0.062 0.000 0.774 206 S HN 0.773 nan 8.310 nan 0.000 0.510 207 E N 1.575 121.816 120.200 0.069 0.000 3.105 207 E HA 0.231 4.580 4.350 -0.002 0.000 0.219 207 E C -1.253 175.391 176.600 0.073 0.000 1.064 207 E CA -0.341 56.096 56.400 0.061 0.000 1.342 207 E CB 0.281 30.006 29.700 0.042 0.000 1.295 207 E HN 0.292 nan 8.360 nan 0.000 0.438 208 D N 1.694 122.157 120.400 0.105 0.000 2.338 208 D HA 0.043 4.682 4.640 -0.002 0.000 0.255 208 D C 0.412 176.769 176.300 0.094 0.000 1.237 208 D CA 0.157 54.240 54.000 0.138 0.000 0.883 208 D CB 0.767 41.695 40.800 0.213 0.000 1.087 208 D HN 0.055 nan 8.370 nan 0.000 0.485 209 K N 2.272 122.701 120.400 0.049 0.000 2.374 209 K HA 0.166 4.485 4.320 -0.002 0.000 0.196 209 K C 1.161 177.750 176.600 -0.018 0.000 1.023 209 K CA -0.090 56.205 56.287 0.013 0.000 1.103 209 K CB 0.825 33.315 32.500 -0.017 0.000 0.848 209 K HN 0.321 nan 8.250 nan 0.000 0.528 210 A N 1.121 123.895 122.820 -0.076 0.000 1.901 210 A HA 0.183 4.502 4.320 -0.002 0.000 0.210 210 A C 0.949 178.551 177.584 0.030 0.000 1.208 210 A CA 0.460 52.417 52.037 -0.132 0.000 0.644 210 A CB 0.255 18.903 19.000 -0.587 0.000 0.863 210 A HN 0.111 nan 8.150 nan 0.000 0.454 211 I N 1.366 121.928 120.570 -0.013 0.000 2.405 211 I HA 0.274 4.443 4.170 -0.002 0.000 0.280 211 I C -2.763 173.491 176.117 0.227 0.000 1.027 211 I CA -2.242 59.152 61.300 0.157 0.000 1.161 211 I CB 1.741 39.765 38.000 0.041 0.000 1.300 211 I HN 0.007 nan 8.210 nan 0.000 0.463 212 P HA -0.055 nan 4.420 nan 0.000 0.265 212 P C 0.979 178.427 177.300 0.247 0.000 1.193 212 P CA -0.032 63.197 63.100 0.214 0.000 0.765 212 P CB 0.615 32.432 31.700 0.194 0.000 0.823 213 C N 3.077 122.483 119.300 0.177 0.000 2.392 213 C HA -0.237 4.222 4.460 -0.002 0.000 0.276 213 C C 1.751 176.831 174.990 0.151 0.000 1.212 213 C CA 2.043 61.150 59.018 0.149 0.000 1.791 213 C CB -1.756 26.048 27.740 0.108 0.000 2.063 213 C HN 0.626 nan 8.230 nan 0.000 0.481 214 D N -0.904 119.601 120.400 0.174 0.000 2.194 214 D HA 0.001 4.640 4.640 -0.002 0.000 0.204 214 D C 1.787 178.239 176.300 0.252 0.000 0.964 214 D CA 0.889 54.992 54.000 0.171 0.000 0.846 214 D CB -0.444 40.442 40.800 0.142 0.000 0.962 214 D HN 0.588 nan 8.370 nan 0.000 0.490 215 F N 1.197 121.251 119.950 0.174 0.000 2.146 215 F HA -0.022 4.504 4.527 -0.002 0.000 0.298 215 F C 1.836 177.823 175.800 0.311 0.000 1.096 215 F CA 1.033 59.193 58.000 0.268 0.000 1.275 215 F CB -0.111 39.063 39.000 0.290 0.000 1.008 215 F HN -0.121 nan 8.300 nan 0.000 0.480 216 I N 0.085 120.814 120.570 0.265 0.000 2.264 216 I HA -0.311 3.858 4.170 -0.002 0.000 0.248 216 I C 2.373 178.411 176.117 -0.132 0.000 1.111 216 I CA 1.072 62.396 61.300 0.040 0.000 1.382 216 I CB -0.389 37.643 38.000 0.052 0.000 1.060 216 I HN 0.095 nan 8.210 nan 0.000 0.418 217 R N -0.365 120.119 120.500 -0.027 0.000 2.090 217 R HA -0.187 4.152 4.340 -0.002 0.000 0.228 217 R C 1.938 178.221 176.300 -0.029 0.000 1.110 217 R CA 1.209 57.277 56.100 -0.053 0.000 0.973 217 R CB -0.811 29.495 30.300 0.011 0.000 0.869 217 R HN 0.509 nan 8.270 nan 0.000 0.440 218 W N 1.589 122.801 121.300 -0.147 0.000 2.363 218 W HA -0.112 4.547 4.660 -0.001 0.000 0.296 218 W C 1.945 178.348 176.519 -0.194 0.000 1.212 218 W CA 1.250 58.502 57.345 -0.155 0.000 1.260 218 W CB -0.217 29.138 29.460 -0.175 0.000 1.131 218 W HN -0.075 nan 8.180 nan 0.000 0.530 219 M N 0.032 119.396 119.600 -0.393 0.000 2.067 219 M HA -0.209 4.270 4.480 -0.002 0.000 0.260 219 M C 2.091 178.145 176.300 -0.410 0.000 1.069 219 M CA 2.073 57.032 55.300 -0.568 0.000 1.117 219 M CB -0.660 31.769 32.600 -0.286 0.000 1.334 219 M HN -0.006 nan 8.290 nan 0.000 0.407 220 I N -0.181 120.191 120.570 -0.329 0.000 2.286 220 I HA -0.290 3.879 4.170 -0.002 0.000 0.248 220 I C 2.120 178.104 176.117 -0.221 0.000 1.115 220 I CA 1.109 62.250 61.300 -0.265 0.000 1.392 220 I CB -0.596 37.224 38.000 -0.299 0.000 1.065 220 I HN 0.310 nan 8.210 nan 0.000 0.418 221 D N 1.353 121.613 120.400 -0.233 0.000 2.097 221 D HA -0.251 4.388 4.640 -0.002 0.000 0.195 221 D C 1.888 178.053 176.300 -0.225 0.000 0.989 221 D CA 1.507 55.393 54.000 -0.190 0.000 0.827 221 D CB -0.276 40.440 40.800 -0.141 0.000 0.966 221 D HN 0.113 nan 8.370 nan 0.000 0.456 222 N N -1.421 117.040 118.700 -0.399 0.000 2.443 222 N HA -0.102 4.637 4.740 -0.002 0.000 0.184 222 N C -0.596 174.875 175.510 -0.064 0.000 1.037 222 N CA 0.491 53.317 53.050 -0.374 0.000 0.896 222 N CB -0.027 37.953 38.487 -0.845 0.000 0.959 222 N HN 0.152 nan 8.380 nan 0.000 0.442 223 F N 0.267 120.054 119.950 -0.272 0.000 3.482 223 F HA 0.317 4.843 4.527 -0.001 0.000 0.383 223 F C -1.199 174.487 175.800 -0.190 0.000 1.242 223 F CA -1.042 56.838 58.000 -0.200 0.000 1.339 223 F CB -0.110 38.778 39.000 -0.188 0.000 1.855 223 F HN -0.226 nan 8.300 nan 0.000 0.731 224 N N 2.850 121.307 118.700 -0.404 0.000 2.381 224 N HA 0.433 5.172 4.740 -0.002 0.000 0.241 224 N C -0.399 174.911 175.510 -0.333 0.000 1.279 224 N CA 0.393 53.256 53.050 -0.313 0.000 0.896 224 N CB 1.590 39.931 38.487 -0.244 0.000 1.118 224 N HN 0.379 nan 8.380 nan 0.000 0.438 225 V N -2.364 117.445 119.914 -0.175 0.000 3.074 225 V HA 0.453 4.572 4.120 -0.002 0.000 0.314 225 V C 1.002 177.072 176.094 -0.041 0.000 1.117 225 V CA -0.757 61.492 62.300 -0.085 0.000 1.014 225 V CB 1.641 33.483 31.823 0.033 0.000 1.057 225 V HN 0.595 nan 8.190 nan 0.000 0.438 226 S N 0.491 116.204 115.700 0.022 0.000 2.355 226 S HA 0.091 4.560 4.470 -0.002 0.000 0.222 226 S C 0.652 175.288 174.600 0.060 0.000 1.031 226 S CA 1.089 59.328 58.200 0.066 0.000 0.993 226 S CB -0.271 63.049 63.200 0.199 0.000 0.859 226 S HN 0.763 nan 8.310 nan 0.000 0.453 227 K N 0.364 120.819 120.400 0.093 0.000 2.482 227 K HA 0.613 4.932 4.320 -0.002 0.000 0.257 227 K C -1.725 174.879 176.600 0.007 0.000 0.969 227 K CA -0.510 55.763 56.287 -0.024 0.000 0.842 227 K CB 2.735 35.161 32.500 -0.123 0.000 1.359 227 K HN -0.129 nan 8.250 nan 0.000 0.441 228 V N 2.971 122.821 119.914 -0.106 0.000 2.409 228 V HA 0.311 4.430 4.120 -0.002 0.000 0.290 228 V C -1.317 174.741 176.094 -0.060 0.000 1.017 228 V CA -0.896 61.427 62.300 0.037 0.000 0.841 228 V CB 0.537 32.377 31.823 0.030 0.000 1.003 228 V HN 0.576 nan 8.190 nan 0.000 0.426 229 Y N 2.257 122.626 120.300 0.115 0.000 2.310 229 Y HA 0.594 5.143 4.550 -0.002 0.000 0.326 229 Y C 0.465 176.423 175.900 0.096 0.000 1.151 229 Y CA -0.663 57.486 58.100 0.082 0.000 1.195 229 Y CB 1.191 39.684 38.460 0.055 0.000 1.210 229 Y HN 0.612 nan 8.280 nan 0.000 0.483 230 E N 2.604 122.928 120.200 0.208 0.000 2.222 230 E HA 0.556 4.905 4.350 -0.002 0.000 0.267 230 E C -1.533 175.142 176.600 0.125 0.000 0.884 230 E CA -0.609 55.882 56.400 0.152 0.000 0.764 230 E CB 1.101 30.863 29.700 0.104 0.000 1.169 230 E HN 0.600 nan 8.360 nan 0.000 0.413 231 I N 3.634 124.266 120.570 0.103 0.000 2.328 231 I HA 0.153 4.322 4.170 -0.002 0.000 0.287 231 I C -0.437 175.714 176.117 0.058 0.000 1.012 231 I CA -0.705 60.636 61.300 0.069 0.000 1.195 231 I CB 1.304 39.331 38.000 0.044 0.000 1.350 231 I HN 0.557 nan 8.210 nan 0.000 0.464 232 D N 5.273 125.704 120.400 0.051 0.000 2.358 232 D HA 0.337 4.976 4.640 -0.002 0.000 0.258 232 D C 1.090 177.411 176.300 0.035 0.000 1.223 232 D CA 1.247 55.273 54.000 0.044 0.000 0.886 232 D CB 0.627 41.451 40.800 0.040 0.000 1.120 232 D HN 0.814 nan 8.370 nan 0.000 0.482 233 G N 2.611 111.432 108.800 0.035 0.000 2.175 233 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.244 233 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.244 233 G C 0.631 175.545 174.900 0.023 0.000 0.982 233 G CA -0.134 44.983 45.100 0.028 0.000 0.641 233 G HN 0.858 nan 8.290 nan 0.000 0.527 234 G N 0.544 109.359 108.800 0.025 0.000 2.432 234 G HA2 0.541 4.500 3.960 -0.002 0.000 0.257 234 G HA3 0.541 4.500 3.960 -0.002 0.000 0.257 234 G C 0.283 175.197 174.900 0.023 0.000 1.238 234 G CA 0.597 45.703 45.100 0.011 0.000 0.838 234 G HN 0.593 nan 8.290 nan 0.000 0.547 235 D N -0.520 119.884 120.400 0.006 0.000 2.507 235 D HA 0.107 4.746 4.640 -0.002 0.000 0.280 235 D C 1.272 177.604 176.300 0.054 0.000 1.219 235 D CA -0.628 53.388 54.000 0.028 0.000 1.085 235 D CB 0.105 40.907 40.800 0.004 0.000 1.134 235 D HN 0.363 nan 8.370 nan 0.000 0.583 236 H N -0.983 118.070 119.070 -0.029 0.000 2.352 236 H HA 0.003 4.558 4.556 -0.001 0.000 0.299 236 H C 0.689 176.035 175.328 0.030 0.000 1.097 236 H CA 1.430 57.501 56.048 0.039 0.000 1.311 236 H CB 0.009 29.785 29.762 0.023 0.000 1.377 236 H HN 0.121 nan 8.280 nan 0.000 0.504 237 M N 1.401 120.884 119.600 -0.196 0.000 3.706 237 M HA 0.032 4.511 4.480 -0.002 0.000 0.204 237 M C 1.473 177.546 176.300 -0.378 0.000 1.455 237 M CA 0.030 55.070 55.300 -0.434 0.000 1.659 237 M CB -0.320 31.935 32.600 -0.574 0.000 1.076 237 M HN 0.202 nan 8.290 nan 0.000 0.577 238 V N 3.135 122.817 119.914 -0.386 0.000 2.913 238 V HA -0.174 3.945 4.120 -0.002 0.000 0.260 238 V C 2.164 178.105 176.094 -0.255 0.000 1.098 238 V CA 1.311 63.463 62.300 -0.245 0.000 1.121 238 V CB -0.232 31.486 31.823 -0.175 0.000 0.714 238 V HN 0.727 nan 8.190 nan 0.000 0.487 239 M N -1.800 117.560 119.600 -0.400 0.000 2.619 239 M HA 0.084 4.563 4.480 -0.002 0.000 0.251 239 M C 1.381 177.531 176.300 -0.251 0.000 1.106 239 M CA 1.658 56.775 55.300 -0.305 0.000 1.086 239 M CB -0.651 31.696 32.600 -0.421 0.000 1.465 239 M HN 0.353 nan 8.290 nan 0.000 0.506 240 L N 0.178 121.267 121.223 -0.223 0.000 2.547 240 L HA 0.102 4.441 4.340 -0.002 0.000 0.218 240 L C 2.609 179.451 176.870 -0.047 0.000 1.048 240 L CA 0.753 55.531 54.840 -0.104 0.000 0.859 240 L CB -0.219 41.853 42.059 0.021 0.000 1.128 240 L HN 0.366 nan 8.230 nan 0.000 0.483 241 S N -0.639 115.026 115.700 -0.059 0.000 2.371 241 S HA 0.043 4.512 4.470 -0.002 0.000 0.221 241 S C 1.088 175.669 174.600 -0.032 0.000 1.036 241 S CA 0.463 58.649 58.200 -0.023 0.000 0.965 241 S CB 0.005 63.194 63.200 -0.020 0.000 0.845 241 S HN 0.101 nan 8.310 nan 0.000 0.475 242 K N 1.767 122.135 120.400 -0.053 0.000 3.022 242 K HA 0.362 4.681 4.320 -0.002 0.000 0.178 242 K C -2.561 174.012 176.600 -0.045 0.000 1.089 242 K CA -1.929 54.336 56.287 -0.036 0.000 0.916 242 K CB 1.205 33.693 32.500 -0.021 0.000 1.159 242 K HN 0.228 nan 8.250 nan 0.000 0.592 243 P HA -0.178 nan 4.420 nan 0.000 0.217 243 P C 1.484 178.779 177.300 -0.008 0.000 1.150 243 P CA 1.121 64.184 63.100 -0.062 0.000 0.832 243 P CB 0.530 32.168 31.700 -0.103 0.000 0.787 244 Q N 0.232 120.030 119.800 -0.004 0.000 2.079 244 Q HA -0.137 4.202 4.340 -0.002 0.000 0.200 244 Q C 1.925 177.990 176.000 0.109 0.000 0.974 244 Q CA 1.824 57.652 55.803 0.041 0.000 0.840 244 Q CB -0.571 28.169 28.738 0.004 0.000 0.898 244 Q HN -0.037 nan 8.270 nan 0.000 0.430 245 K N -0.195 120.237 120.400 0.054 0.000 2.097 245 K HA -0.073 4.246 4.320 -0.002 0.000 0.205 245 K C 1.741 178.355 176.600 0.023 0.000 1.050 245 K CA 0.875 57.190 56.287 0.047 0.000 0.938 245 K CB -0.497 32.020 32.500 0.029 0.000 0.718 245 K HN 0.205 nan 8.250 nan 0.000 0.442 246 L N 0.247 121.473 121.223 0.005 0.000 2.042 246 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 246 L C 1.925 178.763 176.870 -0.054 0.000 1.076 246 L CA 1.611 56.429 54.840 -0.036 0.000 0.749 246 L CB -0.651 41.381 42.059 -0.045 0.000 0.893 246 L HN 0.227 nan 8.230 nan 0.000 0.432 247 F N 0.340 120.212 119.950 -0.130 0.000 2.171 247 F HA -0.199 4.327 4.527 -0.002 0.000 0.300 247 F C 2.069 177.792 175.800 -0.127 0.000 1.090 247 F CA 1.858 59.762 58.000 -0.160 0.000 1.293 247 F CB -0.362 38.563 39.000 -0.126 0.000 1.013 247 F HN 0.196 nan 8.300 nan 0.000 0.486 248 D N -0.140 120.223 120.400 -0.062 0.000 2.117 248 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 248 D C 2.505 178.680 176.300 -0.208 0.000 0.987 248 D CA 1.563 55.489 54.000 -0.123 0.000 0.829 248 D CB -0.542 40.282 40.800 0.039 0.000 0.961 248 D HN 0.273 nan 8.370 nan 0.000 0.460 249 S N 0.324 115.914 115.700 -0.183 0.000 2.348 249 S HA -0.077 4.392 4.470 -0.002 0.000 0.221 249 S C 2.195 176.536 174.600 -0.431 0.000 1.033 249 S CA 0.614 58.654 58.200 -0.266 0.000 1.010 249 S CB -0.286 62.789 63.200 -0.208 0.000 0.891 249 S HN 0.230 nan 8.310 nan 0.000 0.442 250 L N 0.752 121.737 121.223 -0.396 0.000 2.131 250 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 250 L C 2.619 179.283 176.870 -0.343 0.000 1.092 250 L CA 0.939 55.562 54.840 -0.362 0.000 0.759 250 L CB -0.494 41.318 42.059 -0.411 0.000 0.903 250 L HN 0.297 nan 8.230 nan 0.000 0.435 251 S N -0.478 114.918 115.700 -0.507 0.000 2.383 251 S HA -0.101 4.368 4.470 -0.002 0.000 0.227 251 S C 2.129 176.622 174.600 -0.178 0.000 1.026 251 S CA 1.105 59.055 58.200 -0.416 0.000 0.981 251 S CB -0.006 62.808 63.200 -0.644 0.000 0.818 251 S HN 0.453 nan 8.310 nan 0.000 0.472 252 A N 1.293 124.012 122.820 -0.170 0.000 1.898 252 A HA 0.027 4.346 4.320 -0.002 0.000 0.216 252 A C 2.040 179.626 177.584 0.002 0.000 1.181 252 A CA 1.250 53.268 52.037 -0.032 0.000 0.620 252 A CB -0.690 18.346 19.000 0.061 0.000 0.819 252 A HN 0.587 nan 8.150 nan 0.000 0.442 253 I N -0.175 120.292 120.570 -0.171 0.000 2.179 253 I HA -0.306 3.863 4.170 -0.002 0.000 0.242 253 I C 2.984 179.120 176.117 0.031 0.000 1.088 253 I CA 1.114 62.368 61.300 -0.076 0.000 1.357 253 I CB -0.337 37.457 38.000 -0.344 0.000 1.051 253 I HN 0.364 nan 8.210 nan 0.000 0.409 254 A N 0.010 122.758 122.820 -0.120 0.000 1.940 254 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 254 A C 2.382 179.938 177.584 -0.047 0.000 1.176 254 A CA 2.517 54.387 52.037 -0.278 0.000 0.631 254 A CB -1.050 17.848 19.000 -0.169 0.000 0.814 254 A HN 0.381 nan 8.150 nan 0.000 0.446 255 T N 0.029 114.619 114.554 0.060 0.000 2.737 255 T HA -0.107 4.242 4.350 -0.002 0.000 0.265 255 T C 1.510 176.238 174.700 0.047 0.000 1.038 255 T CA 1.523 63.676 62.100 0.089 0.000 1.144 255 T CB -0.413 68.498 68.868 0.072 0.000 0.866 255 T HN 0.470 nan 8.240 nan 0.000 0.434 256 D N 0.084 120.514 120.400 0.051 0.000 2.218 256 D HA -0.044 4.595 4.640 -0.002 0.000 0.204 256 D C -0.179 175.871 176.300 -0.417 0.000 0.976 256 D CA 1.041 54.952 54.000 -0.148 0.000 0.853 256 D CB -0.098 40.641 40.800 -0.101 0.000 0.939 256 D HN 0.475 nan 8.370 nan 0.000 0.481 257 Y N -0.310 119.963 120.300 -0.046 0.000 2.842 257 Y HA 0.469 5.018 4.550 -0.001 0.000 0.334 257 Y C 0.244 176.116 175.900 -0.047 0.000 1.019 257 Y CA -0.813 57.249 58.100 -0.063 0.000 1.258 257 Y CB 0.625 39.022 38.460 -0.104 0.000 1.106 257 Y HN -0.267 nan 8.280 nan 0.000 0.545 258 M N 0.000 119.655 119.600 0.092 0.000 2.572 258 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 258 M CA 0.000 55.383 55.300 0.139 0.000 0.988 258 M CB 0.000 32.746 32.600 0.243 0.000 1.302 258 M HN 0.000 nan 8.290 nan 0.000 0.411