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 2e68_1_B DATA FIRST_RESID 0 DATA SEQUENCE MCLKLNLLDH VFANPFMNAA GVLCSTEEDL RCMTASSSGA LVSKSCTSAP DATA SEQUENCE RDGNPEPRYM AFPLGSINSM GLPNLGFDFY LKYASDLHDY SKKPLFLSIS DATA SEQUENCE GLSVEENVAM VRRLAPVAQE KGVLLELNLS CPNVPGKPQV AYDFEAMRTY DATA SEQUENCE LQQVSLAYGL PFGVKMPPYF DIAHFDTAAA VLNEFPLVKF VTCVNSVGNG DATA SEQUENCE LVIDAESESV VIKPKQGFGG LGGKYILPTA LANVNAFYRR CPDKLVFGCG DATA SEQUENCE GVYSGEDAFL HILAGASMVQ VGTALQEEGP GIFTRLEDEL LEIMARKGYR DATA SEQUENCE TLEEFRGRVK TIE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.354 176.300 0.090 0.000 1.140 0 M CA 0.000 55.355 55.300 0.091 0.000 0.988 0 M CB 0.000 32.655 32.600 0.091 0.000 1.302 1 C N 3.088 122.448 119.300 0.101 0.000 3.170 1 C HA 0.615 5.075 4.460 0.000 0.000 0.319 1 C C -0.166 174.880 174.990 0.094 0.000 1.260 1 C CA -0.785 58.287 59.018 0.090 0.000 1.374 1 C CB 1.217 29.000 27.740 0.071 0.000 1.739 1 C HN 1.018 nan 8.230 nan 0.000 0.479 2 L N 1.235 122.511 121.223 0.088 0.000 2.667 2 L HA 0.282 4.622 4.340 0.000 0.000 0.232 2 L C 1.233 178.124 176.870 0.035 0.000 1.138 2 L CA 0.041 54.922 54.840 0.069 0.000 0.921 2 L CB -0.524 41.595 42.059 0.101 0.000 1.180 2 L HN 0.776 nan 8.230 nan 0.000 0.487 3 K N 1.685 122.115 120.400 0.050 0.000 2.436 3 K HA 0.290 4.611 4.320 0.000 0.000 0.275 3 K C -0.980 175.646 176.600 0.044 0.000 0.999 3 K CA 0.054 56.376 56.287 0.059 0.000 0.980 3 K CB 0.567 33.103 32.500 0.060 0.000 0.919 3 K HN -0.045 nan 8.250 nan 0.000 0.484 4 L N 2.908 124.185 121.223 0.090 0.000 2.371 4 L HA 0.396 4.737 4.340 0.000 0.000 0.262 4 L C -0.547 176.450 176.870 0.212 0.000 1.006 4 L CA -0.800 54.092 54.840 0.087 0.000 0.818 4 L CB 1.789 43.837 42.059 -0.019 0.000 1.354 4 L HN 0.559 nan 8.230 nan 0.000 0.415 5 N N 2.421 121.223 118.700 0.169 0.000 2.540 5 N HA 0.713 5.453 4.740 0.000 0.000 0.275 5 N C -1.863 173.769 175.510 0.204 0.000 1.053 5 N CA -0.315 52.855 53.050 0.199 0.000 0.876 5 N CB 1.285 39.837 38.487 0.108 0.000 1.284 5 N HN 0.596 nan 8.380 nan 0.000 0.518 6 L N 0.260 121.681 121.223 0.329 0.000 2.540 6 L HA 0.630 4.971 4.340 0.000 0.000 0.256 6 L C 0.343 177.447 176.870 0.390 0.000 1.001 6 L CA -0.928 54.083 54.840 0.284 0.000 0.843 6 L CB 1.341 43.517 42.059 0.196 0.000 1.436 6 L HN 0.335 nan 8.230 nan 0.000 0.410 7 L N -0.012 121.392 121.223 0.302 0.000 4.001 7 L HA -0.262 4.078 4.340 0.000 0.000 0.413 7 L C 0.333 177.406 176.870 0.338 0.000 1.185 7 L CA 1.066 56.105 54.840 0.332 0.000 0.963 7 L CB -1.647 40.652 42.059 0.400 0.000 1.976 7 L HN 1.108 nan 8.230 nan 0.000 0.939 8 D N -0.723 119.792 120.400 0.191 0.000 2.945 8 D HA -0.189 4.451 4.640 0.000 0.000 0.225 8 D C 0.186 176.378 176.300 -0.180 0.000 1.158 8 D CA 1.495 55.505 54.000 0.018 0.000 0.805 8 D CB -0.403 40.374 40.800 -0.037 0.000 1.098 8 D HN 0.695 nan 8.370 nan 0.000 0.426 9 H N -1.928 117.162 119.070 0.033 0.000 2.865 9 H HA 0.638 5.194 4.556 0.000 0.000 0.372 9 H C -0.238 174.993 175.328 -0.161 0.000 1.173 9 H CA -0.825 55.137 56.048 -0.142 0.000 1.147 9 H CB 1.874 31.440 29.762 -0.327 0.000 1.805 9 H HN -0.160 nan 8.280 nan 0.000 0.553 10 V N 2.726 122.521 119.914 -0.198 0.000 2.513 10 V HA 0.310 4.431 4.120 0.000 0.000 0.299 10 V C -0.740 175.149 176.094 -0.341 0.000 1.035 10 V CA -0.547 61.682 62.300 -0.118 0.000 0.889 10 V CB 0.995 32.789 31.823 -0.048 0.000 0.988 10 V HN 0.455 nan 8.190 nan 0.000 0.440 11 F N 1.754 121.725 119.950 0.034 0.000 2.507 11 F HA 0.612 5.140 4.527 0.000 0.000 0.325 11 F C 1.051 176.850 175.800 -0.001 0.000 1.116 11 F CA -0.566 57.440 58.000 0.009 0.000 0.930 11 F CB 2.089 41.072 39.000 -0.027 0.000 1.146 11 F HN 0.539 nan 8.300 nan 0.000 0.447 12 A N 2.874 125.785 122.820 0.152 0.000 2.015 12 A HA -0.018 4.302 4.320 0.000 0.000 0.219 12 A C 0.355 178.002 177.584 0.105 0.000 1.163 12 A CA 1.785 53.884 52.037 0.102 0.000 0.646 12 A CB -0.799 18.246 19.000 0.075 0.000 0.806 12 A HN 0.902 nan 8.150 nan 0.000 0.448 13 N N -4.004 114.761 118.700 0.109 0.000 3.046 13 N HA 0.337 5.077 4.740 0.000 0.000 0.243 13 N C -2.966 172.494 175.510 -0.084 0.000 1.452 13 N CA -1.145 51.934 53.050 0.049 0.000 0.882 13 N CB 0.820 39.405 38.487 0.163 0.000 1.425 13 N HN -0.205 nan 8.380 nan 0.000 0.517 14 P HA 0.132 nan 4.420 nan 0.000 0.245 14 P C -0.740 176.231 177.300 -0.549 0.000 1.212 14 P CA 0.468 63.244 63.100 -0.539 0.000 0.774 14 P CB -0.099 31.206 31.700 -0.658 0.000 0.999 15 F N 2.190 122.091 119.950 -0.082 0.000 2.384 15 F HA 0.437 4.964 4.527 0.000 0.000 0.338 15 F C 1.230 176.943 175.800 -0.144 0.000 1.103 15 F CA -0.451 57.534 58.000 -0.026 0.000 1.157 15 F CB 0.576 39.693 39.000 0.195 0.000 1.167 15 F HN -0.155 nan 8.300 nan 0.000 0.529 16 M N 1.647 121.320 119.600 0.122 0.000 2.721 16 M HA 0.472 4.952 4.480 0.000 0.000 0.271 16 M C -1.270 175.141 176.300 0.185 0.000 1.259 16 M CA -1.231 54.052 55.300 -0.029 0.000 0.835 16 M CB 2.140 34.676 32.600 -0.105 0.000 1.689 16 M HN 0.519 nan 8.290 nan 0.000 0.470 17 N N 1.275 120.074 118.700 0.164 0.000 2.453 17 N HA 0.384 5.124 4.740 0.000 0.000 0.253 17 N C -0.619 174.927 175.510 0.061 0.000 1.252 17 N CA -0.116 53.051 53.050 0.195 0.000 0.917 17 N CB 0.836 39.413 38.487 0.149 0.000 1.117 17 N HN 0.836 nan 8.380 nan 0.000 0.442 18 A N 0.623 123.465 122.820 0.037 0.000 2.388 18 A HA 0.534 4.854 4.320 0.000 0.000 0.257 18 A C 0.588 178.170 177.584 -0.003 0.000 1.095 18 A CA -0.379 51.658 52.037 0.000 0.000 0.791 18 A CB -0.258 18.739 19.000 -0.005 0.000 1.029 18 A HN 0.986 nan 8.150 nan 0.000 0.489 19 A N 1.048 123.861 122.820 -0.011 0.000 2.565 19 A HA 0.464 4.785 4.320 0.000 0.000 0.237 19 A C 1.626 179.195 177.584 -0.024 0.000 1.053 19 A CA 0.950 52.977 52.037 -0.018 0.000 0.755 19 A CB -0.630 18.360 19.000 -0.016 0.000 0.980 19 A HN 2.745 nan 8.150 nan 0.000 0.506 20 G N 0.626 109.403 108.800 -0.037 0.000 2.258 20 G HA2 -0.164 3.796 3.960 0.000 0.000 0.233 20 G HA3 -0.164 3.796 3.960 0.000 0.000 0.233 20 G C 0.180 175.050 174.900 -0.049 0.000 1.006 20 G CA 0.109 45.185 45.100 -0.041 0.000 0.620 20 G HN 1.546 nan 8.290 nan 0.000 0.511 21 V N 1.880 121.769 119.914 -0.041 0.000 2.370 21 V HA 0.647 4.767 4.120 0.000 0.000 0.279 21 V C 1.021 177.099 176.094 -0.026 0.000 1.029 21 V CA 0.127 62.393 62.300 -0.057 0.000 0.870 21 V CB 1.356 33.146 31.823 -0.056 0.000 0.984 21 V HN 1.349 nan 8.190 nan 0.000 0.451 22 L N 6.274 127.474 121.223 -0.038 0.000 3.677 22 L HA -0.208 4.132 4.340 0.000 0.000 0.464 22 L C 0.476 177.349 176.870 0.005 0.000 1.278 22 L CA 1.560 56.394 54.840 -0.011 0.000 0.806 22 L CB -0.811 41.258 42.059 0.017 0.000 1.610 22 L HN 1.091 nan 8.230 nan 0.000 0.867 23 C N -4.309 114.989 119.300 -0.002 0.000 3.905 23 C HA 0.518 4.978 4.460 0.000 0.000 0.330 23 C C 1.633 176.657 174.990 0.058 0.000 2.776 23 C CA 0.065 59.088 59.018 0.007 0.000 1.565 23 C CB -0.447 27.288 27.740 -0.009 0.000 3.175 23 C HN 0.469 nan 8.230 nan 0.000 0.359 24 S N 1.653 117.391 115.700 0.064 0.000 2.441 24 S HA 0.154 4.625 4.470 0.000 0.000 0.224 24 S C 1.134 175.808 174.600 0.123 0.000 1.043 24 S CA 1.369 59.651 58.200 0.137 0.000 0.948 24 S CB 0.239 63.467 63.200 0.047 0.000 0.810 24 S HN 0.937 nan 8.310 nan 0.000 0.504 25 T N -0.580 113.980 114.554 0.009 0.000 2.948 25 T HA 0.466 4.816 4.350 0.000 0.000 0.285 25 T C 0.719 175.445 174.700 0.043 0.000 1.019 25 T CA -0.717 61.323 62.100 -0.101 0.000 1.013 25 T CB 1.818 70.626 68.868 -0.099 0.000 1.117 25 T HN 0.105 nan 8.240 nan 0.000 0.533 26 E N 0.129 120.410 120.200 0.134 0.000 2.085 26 E HA -0.247 4.103 4.350 0.000 0.000 0.194 26 E C 1.870 178.533 176.600 0.105 0.000 0.994 26 E CA 1.573 58.115 56.400 0.237 0.000 0.801 26 E CB -0.068 29.824 29.700 0.320 0.000 0.743 26 E HN 0.858 nan 8.360 nan 0.000 0.453 27 E N 0.254 120.489 120.200 0.059 0.000 2.070 27 E HA -0.259 4.092 4.350 0.000 0.000 0.197 27 E C 1.574 178.193 176.600 0.031 0.000 1.004 27 E CA 1.746 58.170 56.400 0.040 0.000 0.805 27 E CB -0.037 29.673 29.700 0.016 0.000 0.744 27 E HN 0.274 nan 8.360 nan 0.000 0.451 28 D N 0.532 120.941 120.400 0.015 0.000 2.104 28 D HA -0.167 4.474 4.640 0.000 0.000 0.194 28 D C 2.193 178.499 176.300 0.010 0.000 0.994 28 D CA 1.011 55.017 54.000 0.011 0.000 0.830 28 D CB -0.321 40.481 40.800 0.003 0.000 0.959 28 D HN 0.275 nan 8.370 nan 0.000 0.452 29 L N 0.298 121.504 121.223 -0.029 0.000 2.093 29 L HA -0.097 4.243 4.340 0.000 0.000 0.208 29 L C 2.599 179.511 176.870 0.071 0.000 1.085 29 L CA 0.995 55.786 54.840 -0.082 0.000 0.755 29 L CB -0.231 41.522 42.059 -0.510 0.000 0.904 29 L HN -0.072 nan 8.230 nan 0.000 0.435 30 R N -0.974 119.589 120.500 0.104 0.000 2.096 30 R HA -0.189 4.152 4.340 0.000 0.000 0.235 30 R C 2.516 178.864 176.300 0.080 0.000 1.127 30 R CA 1.637 57.811 56.100 0.123 0.000 0.968 30 R CB -0.848 29.516 30.300 0.108 0.000 0.861 30 R HN 0.459 nan 8.270 nan 0.000 0.440 31 C N 0.550 119.888 119.300 0.062 0.000 2.432 31 C HA -0.073 4.387 4.460 0.000 0.000 0.277 31 C C 2.639 177.668 174.990 0.065 0.000 1.249 31 C CA 0.652 59.704 59.018 0.055 0.000 1.725 31 C CB -0.569 27.198 27.740 0.046 0.000 2.028 31 C HN 0.422 nan 8.230 nan 0.000 0.477 32 M N 0.543 120.182 119.600 0.066 0.000 2.159 32 M HA -0.100 4.380 4.480 0.000 0.000 0.263 32 M C 2.105 178.430 176.300 0.041 0.000 1.063 32 M CA 1.982 57.317 55.300 0.058 0.000 1.110 32 M CB -1.912 30.717 32.600 0.049 0.000 1.374 32 M HN 0.478 nan 8.290 nan 0.000 0.411 33 T N 0.745 115.348 114.554 0.083 0.000 2.821 33 T HA -0.039 4.312 4.350 0.000 0.000 0.267 33 T C 1.741 176.462 174.700 0.034 0.000 1.046 33 T CA 1.479 63.631 62.100 0.087 0.000 1.139 33 T CB -0.239 68.705 68.868 0.126 0.000 0.871 33 T HN 0.493 nan 8.240 nan 0.000 0.454 34 A N 1.685 124.527 122.820 0.037 0.000 2.119 34 A HA 0.154 4.475 4.320 0.000 0.000 0.217 34 A C 1.707 179.310 177.584 0.030 0.000 1.153 34 A CA 0.706 52.760 52.037 0.027 0.000 0.692 34 A CB -0.505 18.514 19.000 0.032 0.000 0.799 34 A HN 0.557 nan 8.150 nan 0.000 0.458 35 S N -1.055 114.665 115.700 0.034 0.000 2.626 35 S HA 0.241 4.712 4.470 0.000 0.000 0.257 35 S C 0.821 175.426 174.600 0.007 0.000 1.288 35 S CA 0.335 58.566 58.200 0.053 0.000 0.980 35 S CB 0.925 64.186 63.200 0.101 0.000 0.975 35 S HN 0.148 nan 8.310 nan 0.000 0.577 36 S N 0.890 116.616 115.700 0.043 0.000 2.593 36 S HA 0.146 4.617 4.470 0.000 0.000 0.217 36 S C 0.815 175.378 174.600 -0.061 0.000 0.966 36 S CA 0.207 58.426 58.200 0.031 0.000 0.914 36 S CB -0.729 62.530 63.200 0.099 0.000 0.776 36 S HN 0.895 nan 8.310 nan 0.000 0.523 37 S N 0.822 116.309 115.700 -0.355 0.000 2.566 37 S HA 0.248 4.718 4.470 0.000 0.000 0.280 37 S C 1.458 175.949 174.600 -0.181 0.000 1.343 37 S CA -0.060 57.782 58.200 -0.598 0.000 1.036 37 S CB 1.043 63.527 63.200 -1.193 0.000 0.866 37 S HN 0.295 nan 8.310 nan 0.000 0.526 38 G N 1.192 109.957 108.800 -0.058 0.000 2.511 38 G HA2 0.452 4.412 3.960 0.000 0.000 0.217 38 G HA3 0.452 4.412 3.960 0.000 0.000 0.217 38 G C 0.392 175.397 174.900 0.174 0.000 1.133 38 G CA 0.410 45.562 45.100 0.086 0.000 0.792 38 G HN 1.367 nan 8.290 nan 0.000 0.539 39 A N -1.073 121.803 122.820 0.093 0.000 2.557 39 A HA 0.764 5.085 4.320 0.000 0.000 0.292 39 A C -1.483 176.142 177.584 0.069 0.000 1.139 39 A CA -0.503 51.646 52.037 0.186 0.000 0.665 39 A CB 0.756 20.045 19.000 0.483 0.000 1.285 39 A HN 0.899 nan 8.150 nan 0.000 0.433 40 L N -1.959 119.348 121.223 0.140 0.000 2.469 40 L HA 0.980 5.320 4.340 0.000 0.000 0.256 40 L C -1.475 175.498 176.870 0.171 0.000 1.006 40 L CA -1.034 53.857 54.840 0.085 0.000 0.832 40 L CB 1.697 43.779 42.059 0.038 0.000 1.421 40 L HN 0.999 nan 8.230 nan 0.000 0.410 41 V N 1.241 121.218 119.914 0.105 0.000 2.735 41 V HA 0.689 4.809 4.120 0.000 0.000 0.310 41 V C 0.122 176.239 176.094 0.039 0.000 1.061 41 V CA 0.219 62.594 62.300 0.125 0.000 0.913 41 V CB 2.423 34.293 31.823 0.077 0.000 1.005 41 V HN 1.131 nan 8.190 nan 0.000 0.428 42 S N 4.751 120.464 115.700 0.022 0.000 2.617 42 S HA 0.485 4.955 4.470 0.000 0.000 0.269 42 S C -0.118 174.380 174.600 -0.171 0.000 1.292 42 S CA -0.534 57.623 58.200 -0.072 0.000 1.010 42 S CB 0.990 64.157 63.200 -0.055 0.000 0.944 42 S HN 0.933 nan 8.310 nan 0.000 0.536 43 K N 1.591 121.835 120.400 -0.260 0.000 2.524 43 K HA 0.069 4.389 4.320 0.000 0.000 0.279 43 K C -0.217 176.177 176.600 -0.345 0.000 0.993 43 K CA 0.494 56.624 56.287 -0.262 0.000 1.030 43 K CB -0.256 32.121 32.500 -0.205 0.000 0.891 43 K HN 0.583 nan 8.250 nan 0.000 0.488 44 S N 3.534 119.131 115.700 -0.171 0.000 2.575 44 S HA 0.023 4.494 4.470 0.000 0.000 0.295 44 S C 0.115 174.640 174.600 -0.125 0.000 1.267 44 S CA -0.174 57.953 58.200 -0.122 0.000 1.074 44 S CB -0.938 62.226 63.200 -0.060 0.000 0.829 44 S HN 0.723 nan 8.310 nan 0.000 0.497 45 C N 2.892 122.140 119.300 -0.088 0.000 2.595 45 C HA 0.963 5.423 4.460 0.000 0.000 0.338 45 C C 0.437 175.481 174.990 0.091 0.000 1.219 45 C CA -0.877 58.160 59.018 0.032 0.000 1.811 45 C CB 0.807 28.634 27.740 0.146 0.000 2.313 45 C HN 0.794 nan 8.230 nan 0.000 0.499 46 T N -1.558 113.077 114.554 0.135 0.000 2.926 46 T HA 0.430 4.780 4.350 0.000 0.000 0.289 46 T C 0.870 175.655 174.700 0.142 0.000 1.054 46 T CA 0.231 62.386 62.100 0.092 0.000 1.015 46 T CB 1.333 70.239 68.868 0.064 0.000 1.167 46 T HN 0.983 nan 8.240 nan 0.000 0.526 47 S N 0.109 115.851 115.700 0.070 0.000 2.370 47 S HA 0.087 4.557 4.470 0.000 0.000 0.226 47 S C 0.985 175.670 174.600 0.143 0.000 1.033 47 S CA 0.946 59.200 58.200 0.090 0.000 1.011 47 S CB -1.009 62.197 63.200 0.010 0.000 0.852 47 S HN 1.105 nan 8.310 nan 0.000 0.457 48 A N 1.296 124.177 122.820 0.102 0.000 2.306 48 A HA 0.744 5.064 4.320 0.000 0.000 0.330 48 A C -2.758 174.887 177.584 0.100 0.000 1.146 48 A CA -1.998 50.094 52.037 0.093 0.000 0.827 48 A CB 0.425 19.460 19.000 0.059 0.000 1.178 48 A HN 0.304 nan 8.150 nan 0.000 0.490 49 P HA 0.249 nan 4.420 nan 0.000 0.267 49 P C -0.670 176.663 177.300 0.055 0.000 1.200 49 P CA 0.256 63.399 63.100 0.072 0.000 0.772 49 P CB 0.398 32.120 31.700 0.036 0.000 0.855 50 R N 1.648 122.180 120.500 0.053 0.000 2.628 50 R HA 0.231 4.572 4.340 0.000 0.000 0.288 50 R C 0.155 176.471 176.300 0.026 0.000 0.980 50 R CA -0.623 55.500 56.100 0.038 0.000 0.891 50 R CB 1.502 31.828 30.300 0.043 0.000 1.188 50 R HN 0.336 nan 8.270 nan 0.000 0.450 51 D N 1.146 121.558 120.400 0.018 0.000 2.234 51 D HA 0.066 4.706 4.640 0.000 0.000 0.205 51 D C 1.070 177.380 176.300 0.016 0.000 0.962 51 D CA 1.409 55.416 54.000 0.012 0.000 0.855 51 D CB 0.163 40.969 40.800 0.010 0.000 0.951 51 D HN 0.821 nan 8.370 nan 0.000 0.500 52 G N 0.406 109.218 108.800 0.020 0.000 2.725 52 G HA2 -0.236 3.724 3.960 0.000 0.000 0.220 52 G HA3 -0.236 3.724 3.960 0.000 0.000 0.220 52 G C -0.236 174.678 174.900 0.023 0.000 1.357 52 G CA -0.620 44.494 45.100 0.023 0.000 0.866 52 G HN 0.145 nan 8.290 nan 0.000 0.548 53 N N 1.346 120.063 118.700 0.028 0.000 2.424 53 N HA 0.526 5.266 4.740 0.000 0.000 0.257 53 N C -2.244 173.284 175.510 0.031 0.000 1.250 53 N CA -0.891 52.178 53.050 0.030 0.000 0.946 53 N CB 0.141 38.651 38.487 0.038 0.000 1.175 53 N HN 0.377 nan 8.380 nan 0.000 0.477 54 P HA 0.067 nan 4.420 nan 0.000 0.269 54 P C -0.266 177.055 177.300 0.035 0.000 1.209 54 P CA 0.107 63.224 63.100 0.029 0.000 0.776 54 P CB 0.602 32.318 31.700 0.027 0.000 0.876 55 E N 3.288 123.508 120.200 0.032 0.000 2.343 55 E HA 0.209 4.560 4.350 0.000 0.000 0.269 55 E C -1.908 174.713 176.600 0.034 0.000 1.047 55 E CA -1.559 54.863 56.400 0.037 0.000 0.874 55 E CB -0.208 29.511 29.700 0.031 0.000 1.033 55 E HN 0.397 nan 8.360 nan 0.000 0.409 56 P HA 0.147 nan 4.420 nan 0.000 0.276 56 P C -0.032 177.304 177.300 0.060 0.000 1.230 56 P CA -0.031 63.098 63.100 0.049 0.000 0.776 56 P CB 0.733 32.458 31.700 0.041 0.000 0.888 57 R N 1.429 121.979 120.500 0.084 0.000 2.541 57 R HA 0.227 4.567 4.340 0.000 0.000 0.332 57 R C -0.744 175.651 176.300 0.158 0.000 0.951 57 R CA -0.410 55.748 56.100 0.098 0.000 1.136 57 R CB 0.308 30.658 30.300 0.084 0.000 1.449 57 R HN 0.426 nan 8.270 nan 0.000 0.531 58 Y N 1.424 121.736 120.300 0.020 0.000 2.433 58 Y HA 0.608 5.158 4.550 0.000 0.000 0.337 58 Y C -1.553 174.345 175.900 -0.004 0.000 1.026 58 Y CA -1.089 57.021 58.100 0.017 0.000 1.037 58 Y CB 2.064 40.526 38.460 0.002 0.000 1.245 58 Y HN -0.127 nan 8.280 nan 0.000 0.443 59 M N 5.216 124.399 119.600 -0.695 0.000 2.378 59 M HA 0.664 5.144 4.480 0.000 0.000 0.289 59 M C -1.191 174.569 176.300 -0.900 0.000 1.136 59 M CA -0.652 54.266 55.300 -0.637 0.000 0.917 59 M CB 1.747 34.202 32.600 -0.242 0.000 1.669 59 M HN 0.809 nan 8.290 nan 0.000 0.461 60 A N 2.825 125.110 122.820 -0.892 0.000 2.337 60 A HA 1.017 5.337 4.320 0.000 0.000 0.331 60 A C -1.460 175.584 177.584 -0.901 0.000 1.137 60 A CA -0.336 51.338 52.037 -0.604 0.000 0.807 60 A CB 1.269 20.152 19.000 -0.196 0.000 1.250 60 A HN 0.686 nan 8.150 nan 0.000 0.468 61 F N -0.284 119.668 119.950 0.005 0.000 2.692 61 F HA 0.518 5.046 4.527 0.000 0.000 0.320 61 F C -1.713 174.084 175.800 -0.004 0.000 1.123 61 F CA -1.600 56.407 58.000 0.011 0.000 0.961 61 F CB 1.324 40.348 39.000 0.040 0.000 1.383 61 F HN 0.365 nan 8.300 nan 0.000 0.483 62 P HA -0.106 nan 4.420 nan 0.000 0.216 62 P C 1.241 178.491 177.300 -0.083 0.000 1.150 62 P CA 1.580 64.693 63.100 0.022 0.000 0.843 62 P CB 0.249 31.952 31.700 0.005 0.000 0.787 63 L N -3.195 117.941 121.223 -0.145 0.000 2.607 63 L HA 0.346 4.686 4.340 0.000 0.000 0.228 63 L C 1.253 177.835 176.870 -0.481 0.000 1.123 63 L CA 0.189 54.739 54.840 -0.483 0.000 0.890 63 L CB -0.224 41.312 42.059 -0.872 0.000 1.103 63 L HN 0.134 nan 8.230 nan 0.000 0.468 64 G N -0.304 108.501 108.800 0.009 0.000 2.373 64 G HA2 0.089 4.049 3.960 0.000 0.000 0.250 64 G HA3 0.089 4.049 3.960 0.000 0.000 0.250 64 G C -1.280 173.833 174.900 0.356 0.000 1.304 64 G CA 0.044 45.305 45.100 0.269 0.000 0.948 64 G HN 0.097 nan 8.290 nan 0.000 0.474 65 S N -1.265 114.637 115.700 0.336 0.000 2.595 65 S HA 0.830 5.301 4.470 0.000 0.000 0.281 65 S C -0.971 173.712 174.600 0.138 0.000 1.117 65 S CA -0.499 57.791 58.200 0.149 0.000 0.873 65 S CB 2.207 65.444 63.200 0.063 0.000 1.108 65 S HN 1.582 nan 8.310 nan 0.000 0.477 66 I N 1.926 122.503 120.570 0.011 0.000 2.545 66 I HA 0.657 4.827 4.170 0.000 0.000 0.292 66 I C -1.734 174.381 176.117 -0.003 0.000 1.040 66 I CA -0.677 60.637 61.300 0.024 0.000 1.068 66 I CB 1.802 39.819 38.000 0.027 0.000 1.251 66 I HN 1.065 nan 8.210 nan 0.000 0.424 67 N N 3.370 122.120 118.700 0.084 0.000 2.264 67 N HA 0.411 5.151 4.740 0.000 0.000 0.288 67 N C -1.644 173.931 175.510 0.108 0.000 1.094 67 N CA -0.650 52.486 53.050 0.143 0.000 0.817 67 N CB 2.228 40.879 38.487 0.273 0.000 1.604 67 N HN 0.259 nan 8.380 nan 0.000 0.473 68 S N 2.345 118.107 115.700 0.103 0.000 2.128 68 S HA 0.229 4.700 4.470 0.000 0.000 0.157 68 S C 0.600 175.245 174.600 0.075 0.000 1.650 68 S CA -0.665 57.585 58.200 0.082 0.000 1.269 68 S CB -0.261 62.986 63.200 0.078 0.000 1.227 68 S HN 0.603 nan 8.310 nan 0.000 0.405 69 M N 1.330 120.975 119.600 0.075 0.000 2.117 69 M HA 0.135 4.616 4.480 0.000 0.000 0.262 69 M C 1.862 178.186 176.300 0.041 0.000 1.065 69 M CA 1.722 57.057 55.300 0.059 0.000 1.114 69 M CB -1.740 30.887 32.600 0.045 0.000 1.361 69 M HN 0.876 nan 8.290 nan 0.000 0.408 70 G N 0.599 109.420 108.800 0.035 0.000 2.171 70 G HA2 -0.224 3.737 3.960 0.000 0.000 0.238 70 G HA3 -0.224 3.737 3.960 0.000 0.000 0.238 70 G C 0.308 175.221 174.900 0.021 0.000 1.039 70 G CA 0.103 45.218 45.100 0.026 0.000 0.759 70 G HN 0.511 nan 8.290 nan 0.000 0.501 71 L N -1.866 119.368 121.223 0.017 0.000 3.660 71 L HA -0.125 4.215 4.340 0.000 0.000 0.440 71 L C -1.462 175.423 176.870 0.025 0.000 1.262 71 L CA 0.495 55.344 54.840 0.015 0.000 0.837 71 L CB -1.318 40.749 42.059 0.013 0.000 1.689 71 L HN 0.399 nan 8.230 nan 0.000 0.890 72 P HA 0.182 nan 4.420 nan 0.000 0.271 72 P C -0.569 176.758 177.300 0.046 0.000 1.226 72 P CA 0.318 63.435 63.100 0.029 0.000 0.765 72 P CB 1.033 32.743 31.700 0.017 0.000 0.835 73 N N 1.207 119.952 118.700 0.075 0.000 2.961 73 N HA 0.190 4.930 4.740 0.000 0.000 0.245 73 N C -0.071 175.533 175.510 0.156 0.000 1.404 73 N CA -0.931 52.217 53.050 0.163 0.000 0.880 73 N CB 0.271 38.874 38.487 0.194 0.000 1.461 73 N HN 0.021 nan 8.380 nan 0.000 0.510 74 L N 0.298 121.626 121.223 0.176 0.000 2.599 74 L HA 0.368 4.708 4.340 0.000 0.000 0.230 74 L C 0.833 177.730 176.870 0.045 0.000 1.141 74 L CA 0.656 55.444 54.840 -0.087 0.000 0.877 74 L CB -1.251 40.439 42.059 -0.615 0.000 1.009 74 L HN 0.996 nan 8.230 nan 0.000 0.447 75 G N -0.896 108.063 108.800 0.265 0.000 2.712 75 G HA2 -0.287 3.674 3.960 0.000 0.000 0.686 75 G HA3 -0.287 3.674 3.960 0.000 0.000 0.686 75 G C -0.095 175.050 174.900 0.409 0.000 1.181 75 G CA -0.253 45.016 45.100 0.281 0.000 0.762 75 G HN 0.009 nan 8.290 nan 0.000 0.641 76 F N 1.277 121.382 119.950 0.259 0.000 2.120 76 F HA -0.115 4.413 4.527 0.000 0.000 0.300 76 F C 2.193 178.110 175.800 0.194 0.000 1.095 76 F CA 2.735 60.889 58.000 0.256 0.000 1.249 76 F CB -0.036 39.049 39.000 0.141 0.000 0.995 76 F HN 0.527 nan 8.300 nan 0.000 0.480 77 D N -0.059 120.381 120.400 0.068 0.000 2.133 77 D HA -0.262 4.378 4.640 0.000 0.000 0.195 77 D C 2.054 178.270 176.300 -0.141 0.000 0.997 77 D CA 1.778 55.732 54.000 -0.078 0.000 0.840 77 D CB -0.868 39.961 40.800 0.047 0.000 0.947 77 D HN 0.420 nan 8.370 nan 0.000 0.452 78 F N 0.306 120.128 119.950 -0.212 0.000 2.102 78 F HA -0.246 4.281 4.527 0.000 0.000 0.298 78 F C 1.993 177.581 175.800 -0.353 0.000 1.105 78 F CA 1.347 59.156 58.000 -0.320 0.000 1.239 78 F CB -0.506 38.206 39.000 -0.481 0.000 0.991 78 F HN -0.052 nan 8.300 nan 0.000 0.474 79 Y N -0.227 119.999 120.300 -0.123 0.000 2.293 79 Y HA -0.149 4.401 4.550 0.000 0.000 0.291 79 Y C 2.210 177.954 175.900 -0.260 0.000 1.137 79 Y CA 1.206 59.196 58.100 -0.183 0.000 1.202 79 Y CB -1.045 37.436 38.460 0.035 0.000 0.990 79 Y HN 0.185 nan 8.280 nan 0.000 0.537 80 L N 0.785 121.799 121.223 -0.348 0.000 2.046 80 L HA -0.187 4.153 4.340 0.000 0.000 0.208 80 L C 2.391 179.122 176.870 -0.233 0.000 1.077 80 L CA 1.865 56.476 54.840 -0.382 0.000 0.747 80 L CB -0.630 40.988 42.059 -0.735 0.000 0.896 80 L HN 0.129 nan 8.230 nan 0.000 0.432 81 K N -1.862 118.370 120.400 -0.279 0.000 2.057 81 K HA -0.273 4.047 4.320 0.000 0.000 0.207 81 K C 2.294 178.751 176.600 -0.239 0.000 1.049 81 K CA 1.751 57.901 56.287 -0.228 0.000 0.931 81 K CB -0.471 31.894 32.500 -0.225 0.000 0.714 81 K HN 0.398 nan 8.250 nan 0.000 0.440 82 Y N 0.918 120.933 120.300 -0.475 0.000 2.128 82 Y HA -0.260 4.291 4.550 0.000 0.000 0.284 82 Y C 2.042 177.863 175.900 -0.131 0.000 1.154 82 Y CA 1.968 59.846 58.100 -0.369 0.000 1.149 82 Y CB -0.520 37.640 38.460 -0.501 0.000 0.976 82 Y HN 0.172 nan 8.280 nan 0.000 0.505 83 A N -1.375 121.409 122.820 -0.059 0.000 1.933 83 A HA -0.174 4.146 4.320 0.000 0.000 0.218 83 A C 2.473 180.098 177.584 0.068 0.000 1.175 83 A CA 1.922 53.974 52.037 0.025 0.000 0.628 83 A CB -1.194 17.881 19.000 0.125 0.000 0.814 83 A HN 0.502 nan 8.150 nan 0.000 0.444 84 S N -1.222 114.465 115.700 -0.022 0.000 2.388 84 S HA -0.070 4.400 4.470 0.000 0.000 0.223 84 S C 1.264 175.848 174.600 -0.027 0.000 1.034 84 S CA 1.411 59.604 58.200 -0.010 0.000 0.963 84 S CB -0.144 63.033 63.200 -0.040 0.000 0.827 84 S HN 0.569 nan 8.310 nan 0.000 0.481 85 D N -0.254 120.091 120.400 -0.091 0.000 2.469 85 D HA 0.289 4.930 4.640 0.000 0.000 0.240 85 D C 1.482 177.699 176.300 -0.138 0.000 1.087 85 D CA 0.280 54.225 54.000 -0.092 0.000 0.876 85 D CB 0.229 40.979 40.800 -0.085 0.000 1.160 85 D HN 0.349 nan 8.370 nan 0.000 0.497 86 L N -0.499 120.562 121.223 -0.270 0.000 2.500 86 L HA 0.150 4.490 4.340 0.000 0.000 0.219 86 L C 1.112 177.689 176.870 -0.489 0.000 1.057 86 L CA -0.093 54.548 54.840 -0.331 0.000 0.854 86 L CB 0.167 42.059 42.059 -0.278 0.000 1.078 86 L HN 0.074 nan 8.230 nan 0.000 0.480 87 H N 1.877 120.414 119.070 -0.887 0.000 2.848 87 H HA -0.026 4.531 4.556 0.000 0.000 0.341 87 H C -0.830 174.217 175.328 -0.468 0.000 1.060 87 H CA 0.055 55.597 56.048 -0.844 0.000 1.444 87 H CB 1.040 30.168 29.762 -1.057 0.000 1.446 87 H HN -0.032 nan 8.280 nan 0.000 0.583 88 D N 4.910 124.712 120.400 -0.996 0.000 2.468 88 D HA -0.014 4.626 4.640 0.000 0.000 0.218 88 D C 0.250 176.124 176.300 -0.711 0.000 1.155 88 D CA -0.152 53.481 54.000 -0.611 0.000 0.924 88 D CB -0.275 40.302 40.800 -0.371 0.000 1.029 88 D HN 0.507 nan 8.370 nan 0.000 0.515 89 Y N 1.200 121.335 120.300 -0.274 0.000 2.497 89 Y HA -0.180 4.370 4.550 0.000 0.000 0.292 89 Y C 2.628 178.484 175.900 -0.074 0.000 1.137 89 Y CA 1.021 59.085 58.100 -0.060 0.000 1.285 89 Y CB -0.103 38.372 38.460 0.025 0.000 0.991 89 Y HN 0.410 nan 8.280 nan 0.000 0.556 90 S N -0.549 115.159 115.700 0.014 0.000 2.447 90 S HA -0.130 4.340 4.470 0.000 0.000 0.233 90 S C 1.832 176.410 174.600 -0.037 0.000 1.006 90 S CA 0.679 58.872 58.200 -0.011 0.000 0.957 90 S CB -0.031 63.153 63.200 -0.026 0.000 0.773 90 S HN 0.242 nan 8.310 nan 0.000 0.507 91 K N 1.721 122.072 120.400 -0.082 0.000 2.044 91 K HA 0.181 4.502 4.320 0.000 0.000 0.204 91 K C 0.733 177.318 176.600 -0.025 0.000 1.045 91 K CA 1.121 57.368 56.287 -0.066 0.000 0.951 91 K CB -0.144 32.293 32.500 -0.105 0.000 0.738 91 K HN 0.805 nan 8.250 nan 0.000 0.443 92 K N -0.376 120.026 120.400 0.004 0.000 2.660 92 K HA 0.331 4.651 4.320 0.000 0.000 0.285 92 K C -3.285 173.368 176.600 0.089 0.000 0.997 92 K CA -1.530 54.775 56.287 0.029 0.000 0.861 92 K CB 1.404 33.932 32.500 0.046 0.000 1.469 92 K HN -0.304 nan 8.250 nan 0.000 0.395 93 P HA 0.121 nan 4.420 nan 0.000 0.272 93 P C -1.171 176.071 177.300 -0.097 0.000 1.223 93 P CA -0.555 62.484 63.100 -0.101 0.000 0.784 93 P CB 0.408 31.835 31.700 -0.455 0.000 0.923 94 L N 3.255 124.345 121.223 -0.223 0.000 2.341 94 L HA 0.578 4.919 4.340 0.000 0.000 0.278 94 L C -1.427 175.306 176.870 -0.227 0.000 1.005 94 L CA -0.352 54.329 54.840 -0.266 0.000 0.818 94 L CB 0.463 42.182 42.059 -0.567 0.000 1.259 94 L HN 0.125 nan 8.230 nan 0.000 0.418 95 F N 5.004 124.960 119.950 0.010 0.000 2.450 95 F HA 0.580 5.107 4.527 0.000 0.000 0.332 95 F C -0.263 175.583 175.800 0.076 0.000 1.093 95 F CA -0.500 57.553 58.000 0.088 0.000 1.003 95 F CB 1.706 40.777 39.000 0.119 0.000 1.151 95 F HN 0.342 nan 8.300 nan 0.000 0.474 96 L N 2.412 123.805 121.223 0.283 0.000 2.325 96 L HA 0.517 4.857 4.340 0.000 0.000 0.281 96 L C -0.419 176.550 176.870 0.165 0.000 1.004 96 L CA -0.284 54.668 54.840 0.186 0.000 0.823 96 L CB 1.369 43.538 42.059 0.184 0.000 1.236 96 L HN 0.623 nan 8.230 nan 0.000 0.415 97 S N 5.902 121.649 115.700 0.079 0.000 2.480 97 S HA 0.638 5.108 4.470 0.000 0.000 0.286 97 S C -0.415 174.188 174.600 0.006 0.000 1.180 97 S CA -0.734 57.492 58.200 0.044 0.000 1.075 97 S CB 0.604 63.808 63.200 0.007 0.000 0.996 97 S HN 0.538 nan 8.310 nan 0.000 0.487 98 I N 1.785 122.357 120.570 0.003 0.000 2.569 98 I HA 0.731 4.901 4.170 0.000 0.000 0.296 98 I C -0.274 175.826 176.117 -0.028 0.000 1.028 98 I CA -0.549 60.744 61.300 -0.011 0.000 1.082 98 I CB 2.304 40.276 38.000 -0.046 0.000 1.264 98 I HN 0.515 nan 8.210 nan 0.000 0.429 99 S N 4.005 119.693 115.700 -0.020 0.000 2.407 99 S HA 0.489 4.959 4.470 0.000 0.000 0.166 99 S C 0.169 174.769 174.600 0.000 0.000 1.445 99 S CA -0.346 57.847 58.200 -0.012 0.000 1.260 99 S CB -0.220 62.969 63.200 -0.019 0.000 1.401 99 S HN 1.117 nan 8.310 nan 0.000 0.379 100 G N 1.117 109.911 108.800 -0.010 0.000 2.559 100 G HA2 0.289 4.249 3.960 0.000 0.000 0.235 100 G HA3 0.289 4.249 3.960 0.000 0.000 0.235 100 G C 0.662 175.581 174.900 0.032 0.000 1.266 100 G CA -0.391 44.701 45.100 -0.014 0.000 0.847 100 G HN 0.653 nan 8.290 nan 0.000 0.583 101 L N 0.785 122.020 121.223 0.019 0.000 2.591 101 L HA 0.209 4.549 4.340 0.000 0.000 0.228 101 L C 1.121 178.027 176.870 0.060 0.000 1.133 101 L CA 0.303 55.166 54.840 0.039 0.000 0.880 101 L CB -0.669 41.401 42.059 0.019 0.000 1.033 101 L HN 0.622 nan 8.230 nan 0.000 0.450 102 S N -3.372 112.345 115.700 0.028 0.000 2.588 102 S HA 0.193 4.663 4.470 0.000 0.000 0.269 102 S C 0.154 174.588 174.600 -0.276 0.000 1.157 102 S CA -0.486 57.696 58.200 -0.030 0.000 0.824 102 S CB 1.943 65.109 63.200 -0.057 0.000 1.126 102 S HN -0.244 nan 8.310 nan 0.000 0.464 103 V N 1.177 120.740 119.914 -0.584 0.000 2.407 103 V HA -0.106 4.014 4.120 0.000 0.000 0.248 103 V C 2.175 178.015 176.094 -0.423 0.000 1.055 103 V CA 2.660 64.434 62.300 -0.875 0.000 1.049 103 V CB -1.071 30.221 31.823 -0.884 0.000 0.662 103 V HN 0.941 nan 8.190 nan 0.000 0.455 104 E N 0.116 120.155 120.200 -0.268 0.000 2.077 104 E HA -0.249 4.101 4.350 0.000 0.000 0.193 104 E C 2.168 178.666 176.600 -0.170 0.000 0.989 104 E CA 1.745 58.037 56.400 -0.180 0.000 0.800 104 E CB -0.253 29.375 29.700 -0.120 0.000 0.746 104 E HN 0.786 nan 8.360 nan 0.000 0.452 105 E N 0.313 120.415 120.200 -0.162 0.000 2.072 105 E HA -0.199 4.152 4.350 0.000 0.000 0.191 105 E C 1.657 178.137 176.600 -0.199 0.000 0.985 105 E CA 0.998 57.309 56.400 -0.148 0.000 0.801 105 E CB 0.065 29.705 29.700 -0.101 0.000 0.750 105 E HN 0.168 nan 8.360 nan 0.000 0.452 106 N N 0.286 118.855 118.700 -0.218 0.000 2.120 106 N HA -0.150 4.591 4.740 0.000 0.000 0.188 106 N C 1.961 177.308 175.510 -0.272 0.000 1.024 106 N CA 1.198 54.101 53.050 -0.244 0.000 0.852 106 N CB -0.337 38.014 38.487 -0.227 0.000 1.003 106 N HN 0.069 nan 8.380 nan 0.000 0.424 107 V N 1.878 121.643 119.914 -0.247 0.000 2.332 107 V HA -0.236 3.884 4.120 0.000 0.000 0.248 107 V C 2.480 178.466 176.094 -0.180 0.000 1.055 107 V CA 1.859 64.038 62.300 -0.201 0.000 1.038 107 V CB -0.983 30.740 31.823 -0.168 0.000 0.651 107 V HN 0.300 nan 8.190 nan 0.000 0.450 108 A N -0.727 121.981 122.820 -0.186 0.000 1.908 108 A HA -0.271 4.049 4.320 0.000 0.000 0.218 108 A C 2.247 179.671 177.584 -0.267 0.000 1.181 108 A CA 2.426 54.358 52.037 -0.174 0.000 0.627 108 A CB -0.471 18.437 19.000 -0.152 0.000 0.818 108 A HN 0.510 nan 8.150 nan 0.000 0.445 109 M N -0.333 119.004 119.600 -0.439 0.000 2.099 109 M HA -0.123 4.358 4.480 0.000 0.000 0.262 109 M C 2.254 178.271 176.300 -0.472 0.000 1.067 109 M CA 1.836 56.620 55.300 -0.861 0.000 1.124 109 M CB -0.506 31.460 32.600 -1.057 0.000 1.353 109 M HN 0.468 nan 8.290 nan 0.000 0.410 110 V N -1.437 118.300 119.914 -0.295 0.000 2.515 110 V HA -0.191 3.929 4.120 0.000 0.000 0.250 110 V C 2.062 178.216 176.094 0.101 0.000 1.058 110 V CA 1.505 63.722 62.300 -0.139 0.000 1.064 110 V CB -0.992 30.638 31.823 -0.323 0.000 0.675 110 V HN 0.396 nan 8.190 nan 0.000 0.461 111 R N 0.373 120.882 120.500 0.016 0.000 2.105 111 R HA -0.084 4.256 4.340 0.000 0.000 0.239 111 R C 2.590 178.949 176.300 0.098 0.000 1.135 111 R CA 2.095 58.227 56.100 0.054 0.000 0.967 111 R CB -0.333 29.969 30.300 0.005 0.000 0.861 111 R HN 0.521 nan 8.270 nan 0.000 0.442 112 R N -0.142 120.431 120.500 0.121 0.000 2.161 112 R HA -0.004 4.336 4.340 0.000 0.000 0.213 112 R C 2.087 178.572 176.300 0.309 0.000 1.055 112 R CA 0.326 56.560 56.100 0.223 0.000 0.996 112 R CB -0.121 30.378 30.300 0.331 0.000 0.901 112 R HN 0.077 nan 8.270 nan 0.000 0.456 113 L N 0.764 122.217 121.223 0.384 0.000 2.109 113 L HA 0.051 4.391 4.340 0.000 0.000 0.207 113 L C 2.149 179.222 176.870 0.338 0.000 1.086 113 L CA 1.534 56.617 54.840 0.404 0.000 0.760 113 L CB -0.553 41.758 42.059 0.420 0.000 0.910 113 L HN 0.097 nan 8.230 nan 0.000 0.437 114 A N 1.010 124.024 122.820 0.324 0.000 1.884 114 A HA -0.185 4.135 4.320 0.000 0.000 0.219 114 A C 0.040 177.640 177.584 0.027 0.000 1.197 114 A CA 2.320 54.409 52.037 0.087 0.000 0.637 114 A CB -2.325 16.656 19.000 -0.032 0.000 0.827 114 A HN 0.512 nan 8.150 nan 0.000 0.450 115 P HA -0.063 nan 4.420 nan 0.000 0.220 115 P C 1.523 178.836 177.300 0.022 0.000 1.148 115 P CA 1.349 64.461 63.100 0.019 0.000 0.803 115 P CB -0.223 31.492 31.700 0.026 0.000 0.782 116 V N 0.684 120.632 119.914 0.058 0.000 2.379 116 V HA -0.144 3.976 4.120 0.000 0.000 0.245 116 V C 2.812 178.932 176.094 0.044 0.000 1.044 116 V CA 1.899 64.227 62.300 0.046 0.000 1.036 116 V CB -1.672 30.190 31.823 0.065 0.000 0.664 116 V HN 0.086 nan 8.190 nan 0.000 0.453 117 A N -0.197 122.679 122.820 0.093 0.000 1.908 117 A HA -0.316 4.005 4.320 0.000 0.000 0.218 117 A C 2.191 179.784 177.584 0.015 0.000 1.181 117 A CA 2.294 54.387 52.037 0.094 0.000 0.627 117 A CB -0.558 18.550 19.000 0.180 0.000 0.818 117 A HN 0.524 nan 8.150 nan 0.000 0.445 118 Q N -0.282 119.506 119.800 -0.019 0.000 2.084 118 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 118 Q C 1.942 177.909 176.000 -0.054 0.000 0.978 118 Q CA 2.313 58.091 55.803 -0.043 0.000 0.844 118 Q CB -0.251 28.457 28.738 -0.051 0.000 0.898 118 Q HN 0.690 nan 8.270 nan 0.000 0.426 119 E N -0.601 119.565 120.200 -0.056 0.000 2.076 119 E HA -0.086 4.264 4.350 0.000 0.000 0.190 119 E C 1.157 177.672 176.600 -0.141 0.000 0.979 119 E CA 1.258 57.610 56.400 -0.080 0.000 0.807 119 E CB 0.138 29.802 29.700 -0.061 0.000 0.761 119 E HN 0.093 nan 8.360 nan 0.000 0.454 120 K N -1.401 118.892 120.400 -0.178 0.000 2.348 120 K HA 0.274 4.594 4.320 0.000 0.000 0.194 120 K C 1.066 177.379 176.600 -0.478 0.000 1.052 120 K CA 0.729 56.770 56.287 -0.410 0.000 1.004 120 K CB 0.941 33.196 32.500 -0.409 0.000 0.873 120 K HN 0.268 nan 8.250 nan 0.000 0.523 121 G N 1.876 110.576 108.800 -0.167 0.000 2.141 121 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 121 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 121 G C 0.208 175.169 174.900 0.102 0.000 0.982 121 G CA 0.353 45.467 45.100 0.023 0.000 0.662 121 G HN 0.197 nan 8.290 nan 0.000 0.527 122 V N 0.750 120.717 119.914 0.088 0.000 2.788 122 V HA 0.455 4.575 4.120 0.000 0.000 0.307 122 V C 0.745 176.899 176.094 0.099 0.000 1.069 122 V CA 0.328 62.714 62.300 0.143 0.000 1.173 122 V CB 0.823 32.775 31.823 0.214 0.000 0.925 122 V HN 0.357 nan 8.190 nan 0.000 0.492 123 L N 6.899 128.112 121.223 -0.016 0.000 2.296 123 L HA 0.458 4.798 4.340 0.000 0.000 0.286 123 L C -0.356 176.713 176.870 0.333 0.000 1.023 123 L CA -0.727 54.176 54.840 0.105 0.000 0.812 123 L CB 1.597 43.521 42.059 -0.225 0.000 1.223 123 L HN 0.607 nan 8.230 nan 0.000 0.421 124 L N 3.749 125.211 121.223 0.398 0.000 2.360 124 L HA 0.253 4.593 4.340 0.000 0.000 0.276 124 L C 0.004 177.111 176.870 0.396 0.000 1.121 124 L CA 0.490 55.501 54.840 0.285 0.000 0.845 124 L CB 0.778 42.824 42.059 -0.022 0.000 1.143 124 L HN 0.608 nan 8.230 nan 0.000 0.452 125 E N 4.658 125.054 120.200 0.328 0.000 2.114 125 E HA 0.294 4.644 4.350 0.000 0.000 0.266 125 E C -1.463 175.183 176.600 0.078 0.000 0.896 125 E CA -0.904 55.641 56.400 0.242 0.000 0.750 125 E CB 1.229 31.119 29.700 0.318 0.000 1.121 125 E HN 0.650 nan 8.360 nan 0.000 0.413 126 L N 5.498 126.739 121.223 0.030 0.000 2.278 126 L HA 0.311 4.651 4.340 0.000 0.000 0.287 126 L C -0.619 176.236 176.870 -0.025 0.000 1.072 126 L CA -0.245 54.586 54.840 -0.014 0.000 0.819 126 L CB 0.702 42.763 42.059 0.003 0.000 1.176 126 L HN 0.417 nan 8.230 nan 0.000 0.435 127 N N 5.460 124.141 118.700 -0.032 0.000 2.415 127 N HA 0.178 4.918 4.740 0.000 0.000 0.246 127 N C -0.276 175.187 175.510 -0.078 0.000 1.078 127 N CA -0.000 53.019 53.050 -0.052 0.000 0.942 127 N CB 0.442 38.903 38.487 -0.043 0.000 1.140 127 N HN 0.766 nan 8.380 nan 0.000 0.501 128 L N 2.184 123.336 121.223 -0.119 0.000 2.928 128 L HA 0.195 4.536 4.340 0.000 0.000 0.246 128 L C 0.519 177.247 176.870 -0.236 0.000 1.239 128 L CA -0.048 54.679 54.840 -0.189 0.000 1.035 128 L CB -0.063 41.884 42.059 -0.187 0.000 1.360 128 L HN 0.547 nan 8.230 nan 0.000 0.529 129 S N -3.003 112.575 115.700 -0.204 0.000 3.053 129 S HA 0.030 4.501 4.470 0.000 0.000 0.255 129 S C 0.178 174.663 174.600 -0.191 0.000 0.976 129 S CA -0.534 57.511 58.200 -0.257 0.000 1.159 129 S CB -0.433 62.614 63.200 -0.255 0.000 1.110 129 S HN 0.278 nan 8.310 nan 0.000 0.633 130 C N 5.494 124.713 119.300 -0.135 0.000 2.638 130 C HA 0.408 4.868 4.460 0.000 0.000 0.410 130 C C -1.326 173.611 174.990 -0.088 0.000 1.404 130 C CA -0.843 58.124 59.018 -0.085 0.000 1.651 130 C CB 0.335 28.041 27.740 -0.056 0.000 2.495 130 C HN 0.492 nan 8.230 nan 0.000 0.606 131 P HA 0.182 nan 4.420 nan 0.000 0.272 131 P C 0.094 177.397 177.300 0.005 0.000 1.408 131 P CA 0.515 63.597 63.100 -0.031 0.000 0.996 131 P CB 0.103 31.801 31.700 -0.004 0.000 1.481 132 N N -0.734 117.968 118.700 0.005 0.000 2.159 132 N HA 0.094 4.834 4.740 0.000 0.000 0.217 132 N C -0.113 175.407 175.510 0.017 0.000 1.223 132 N CA 0.112 53.176 53.050 0.024 0.000 0.896 132 N CB 1.198 39.706 38.487 0.035 0.000 1.064 132 N HN -0.037 nan 8.380 nan 0.000 0.518 133 V N 3.670 123.586 119.914 0.004 0.000 2.385 133 V HA 0.267 4.387 4.120 0.000 0.000 0.269 133 V C -2.088 174.006 176.094 0.000 0.000 1.043 133 V CA -1.522 60.780 62.300 0.004 0.000 0.906 133 V CB 1.095 32.919 31.823 0.001 0.000 0.995 133 V HN -0.072 nan 8.190 nan 0.000 0.467 134 P HA 0.170 nan 4.420 nan 0.000 0.262 134 P C 0.997 178.292 177.300 -0.009 0.000 1.182 134 P CA 1.269 64.366 63.100 -0.005 0.000 0.761 134 P CB 0.514 32.214 31.700 -0.001 0.000 0.795 135 G N 1.948 110.738 108.800 -0.016 0.000 2.184 135 G HA2 -0.230 3.730 3.960 0.000 0.000 0.264 135 G HA3 -0.230 3.730 3.960 0.000 0.000 0.264 135 G C 0.056 174.949 174.900 -0.012 0.000 0.975 135 G CA -0.148 44.943 45.100 -0.015 0.000 0.642 135 G HN 0.536 nan 8.290 nan 0.000 0.536 136 K N 1.356 121.748 120.400 -0.014 0.000 2.540 136 K HA 0.336 4.656 4.320 0.000 0.000 0.218 136 K C -2.411 174.170 176.600 -0.031 0.000 1.017 136 K CA -1.411 54.867 56.287 -0.016 0.000 1.029 136 K CB 2.369 34.863 32.500 -0.009 0.000 1.348 136 K HN 0.259 nan 8.250 nan 0.000 0.508 137 P HA 0.048 nan 4.420 nan 0.000 0.270 137 P C -0.513 176.732 177.300 -0.092 0.000 1.223 137 P CA -0.340 62.737 63.100 -0.038 0.000 0.785 137 P CB 0.612 32.303 31.700 -0.014 0.000 0.923 138 Q N 0.445 120.161 119.800 -0.140 0.000 2.339 138 Q HA -0.017 4.323 4.340 0.000 0.000 0.308 138 Q C 1.360 177.186 176.000 -0.290 0.000 1.097 138 Q CA 0.213 55.837 55.803 -0.298 0.000 1.007 138 Q CB -0.251 28.108 28.738 -0.631 0.000 1.051 138 Q HN 0.150 nan 8.270 nan 0.000 0.381 139 V N 2.547 122.273 119.914 -0.312 0.000 2.282 139 V HA -0.335 3.785 4.120 0.000 0.000 0.249 139 V C 1.676 177.590 176.094 -0.299 0.000 1.057 139 V CA 2.345 64.418 62.300 -0.379 0.000 1.032 139 V CB -0.701 30.723 31.823 -0.665 0.000 0.645 139 V HN 0.956 nan 8.190 nan 0.000 0.447 140 A N -2.162 120.494 122.820 -0.274 0.000 2.235 140 A HA -0.026 4.295 4.320 0.000 0.000 0.208 140 A C 1.674 179.241 177.584 -0.028 0.000 1.172 140 A CA 0.403 52.381 52.037 -0.099 0.000 0.786 140 A CB -0.533 18.460 19.000 -0.011 0.000 0.804 140 A HN 0.580 nan 8.150 nan 0.000 0.479 141 Y N -0.299 119.860 120.300 -0.236 0.000 2.490 141 Y HA 0.141 4.691 4.550 0.000 0.000 0.281 141 Y C 0.344 175.923 175.900 -0.534 0.000 1.174 141 Y CA -0.683 57.204 58.100 -0.355 0.000 1.295 141 Y CB 0.133 38.462 38.460 -0.218 0.000 1.062 141 Y HN 0.326 nan 8.280 nan 0.000 0.522 142 D N -0.638 119.592 120.400 -0.282 0.000 2.454 142 D HA 0.125 4.766 4.640 0.000 0.000 0.247 142 D C 0.318 176.513 176.300 -0.176 0.000 1.129 142 D CA -0.448 53.404 54.000 -0.246 0.000 0.877 142 D CB 0.166 40.901 40.800 -0.109 0.000 1.082 142 D HN -0.113 nan 8.370 nan 0.000 0.537 143 F N 1.753 121.731 119.950 0.047 0.000 2.234 143 F HA -0.037 4.490 4.527 0.000 0.000 0.299 143 F C 2.249 178.088 175.800 0.064 0.000 1.087 143 F CA 0.555 58.589 58.000 0.056 0.000 1.340 143 F CB -0.279 38.746 39.000 0.043 0.000 1.031 143 F HN 0.382 nan 8.300 nan 0.000 0.500 144 E N 0.683 121.005 120.200 0.204 0.000 2.107 144 E HA -0.086 4.265 4.350 0.000 0.000 0.191 144 E C 2.235 178.918 176.600 0.139 0.000 0.982 144 E CA 1.225 57.720 56.400 0.158 0.000 0.809 144 E CB -0.482 29.289 29.700 0.118 0.000 0.756 144 E HN 0.189 nan 8.360 nan 0.000 0.459 145 A N 0.875 123.751 122.820 0.095 0.000 1.902 145 A HA -0.168 4.153 4.320 0.000 0.000 0.217 145 A C 2.369 180.003 177.584 0.084 0.000 1.181 145 A CA 1.844 53.939 52.037 0.096 0.000 0.623 145 A CB -0.698 18.300 19.000 -0.003 0.000 0.818 145 A HN 0.455 nan 8.150 nan 0.000 0.443 146 M N -0.748 118.867 119.600 0.026 0.000 2.082 146 M HA -0.234 4.246 4.480 0.000 0.000 0.258 146 M C 2.378 178.744 176.300 0.111 0.000 1.069 146 M CA 2.343 57.663 55.300 0.033 0.000 1.102 146 M CB -0.238 32.446 32.600 0.140 0.000 1.336 146 M HN 0.501 nan 8.290 nan 0.000 0.404 147 R N -0.758 119.856 120.500 0.190 0.000 2.081 147 R HA -0.144 4.196 4.340 0.000 0.000 0.235 147 R C 1.817 178.236 176.300 0.198 0.000 1.131 147 R CA 2.308 58.559 56.100 0.253 0.000 0.960 147 R CB -0.508 29.968 30.300 0.294 0.000 0.856 147 R HN 0.418 nan 8.270 nan 0.000 0.436 148 T N 0.233 114.902 114.554 0.191 0.000 2.684 148 T HA -0.176 4.174 4.350 0.000 0.000 0.267 148 T C 1.459 176.237 174.700 0.130 0.000 1.036 148 T CA 1.663 63.861 62.100 0.162 0.000 1.148 148 T CB -0.450 68.516 68.868 0.163 0.000 0.863 148 T HN 0.277 nan 8.240 nan 0.000 0.436 149 Y N 1.302 121.572 120.300 -0.050 0.000 2.128 149 Y HA -0.015 4.535 4.550 0.000 0.000 0.284 149 Y C 2.257 178.057 175.900 -0.166 0.000 1.154 149 Y CA 0.619 58.661 58.100 -0.096 0.000 1.149 149 Y CB -0.718 37.689 38.460 -0.089 0.000 0.976 149 Y HN 0.155 nan 8.280 nan 0.000 0.505 150 L N -0.722 120.436 121.223 -0.109 0.000 2.093 150 L HA -0.246 4.094 4.340 0.000 0.000 0.208 150 L C 2.383 178.965 176.870 -0.481 0.000 1.085 150 L CA 1.284 55.843 54.840 -0.468 0.000 0.755 150 L CB -0.621 40.770 42.059 -1.113 0.000 0.904 150 L HN 0.252 nan 8.230 nan 0.000 0.435 151 Q N -0.345 119.330 119.800 -0.209 0.000 2.050 151 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 151 Q C 2.300 178.345 176.000 0.076 0.000 0.980 151 Q CA 1.634 57.542 55.803 0.176 0.000 0.840 151 Q CB -0.102 28.795 28.738 0.265 0.000 0.898 151 Q HN 0.562 nan 8.270 nan 0.000 0.424 152 Q N -0.345 119.452 119.800 -0.005 0.000 2.123 152 Q HA -0.097 4.244 4.340 0.000 0.000 0.199 152 Q C 2.230 178.181 176.000 -0.083 0.000 0.966 152 Q CA 1.153 56.929 55.803 -0.045 0.000 0.845 152 Q CB 0.114 28.793 28.738 -0.098 0.000 0.907 152 Q HN 0.212 nan 8.270 nan 0.000 0.439 153 V N 0.505 120.334 119.914 -0.142 0.000 2.358 153 V HA -0.228 3.893 4.120 0.000 0.000 0.246 153 V C 2.198 178.194 176.094 -0.163 0.000 1.047 153 V CA 1.757 63.909 62.300 -0.248 0.000 1.035 153 V CB -0.435 31.124 31.823 -0.439 0.000 0.658 153 V HN 0.279 nan 8.190 nan 0.000 0.452 154 S N 0.051 115.751 115.700 0.001 0.000 2.370 154 S HA -0.218 4.252 4.470 0.000 0.000 0.226 154 S C 1.868 176.559 174.600 0.152 0.000 1.033 154 S CA 1.973 60.302 58.200 0.215 0.000 1.011 154 S CB -0.396 63.014 63.200 0.350 0.000 0.852 154 S HN 0.447 nan 8.310 nan 0.000 0.457 155 L N 1.248 122.531 121.223 0.099 0.000 2.072 155 L HA 0.130 4.470 4.340 0.000 0.000 0.205 155 L C 2.256 179.155 176.870 0.048 0.000 1.079 155 L CA 1.678 56.563 54.840 0.076 0.000 0.752 155 L CB -0.740 41.355 42.059 0.060 0.000 0.906 155 L HN 0.244 nan 8.230 nan 0.000 0.436 156 A N -2.073 120.763 122.820 0.026 0.000 2.016 156 A HA -0.160 4.160 4.320 0.000 0.000 0.217 156 A C 2.071 179.702 177.584 0.077 0.000 1.162 156 A CA 1.339 53.389 52.037 0.021 0.000 0.662 156 A CB -0.693 18.293 19.000 -0.024 0.000 0.812 156 A HN 0.566 nan 8.150 nan 0.000 0.450 157 Y N -0.506 119.743 120.300 -0.085 0.000 2.266 157 Y HA 0.317 4.867 4.550 0.000 0.000 0.294 157 Y C 1.840 177.739 175.900 -0.002 0.000 1.127 157 Y CA 0.916 58.969 58.100 -0.078 0.000 1.140 157 Y CB -0.243 38.099 38.460 -0.195 0.000 1.071 157 Y HN 0.470 nan 8.280 nan 0.000 0.525 158 G N 0.846 109.678 108.800 0.054 0.000 2.155 158 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 158 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 158 G C -0.220 174.648 174.900 -0.054 0.000 0.983 158 G CA 0.673 45.777 45.100 0.007 0.000 0.676 158 G HN 0.377 nan 8.290 nan 0.000 0.528 159 L N 0.352 121.497 121.223 -0.131 0.000 2.309 159 L HA 0.582 4.922 4.340 0.000 0.000 0.261 159 L C -1.990 175.036 176.870 0.259 0.000 1.021 159 L CA -2.795 51.975 54.840 -0.117 0.000 0.823 159 L CB 2.292 44.033 42.059 -0.530 0.000 1.366 159 L HN -0.173 nan 8.230 nan 0.000 0.423 160 P HA 0.093 nan 4.420 nan 0.000 0.266 160 P C -1.269 176.348 177.300 0.527 0.000 1.195 160 P CA 0.398 63.681 63.100 0.306 0.000 0.768 160 P CB 0.221 32.057 31.700 0.225 0.000 0.838 161 F N -0.200 119.857 119.950 0.180 0.000 2.745 161 F HA 0.846 5.374 4.527 0.000 0.000 0.316 161 F C -0.607 174.986 175.800 -0.344 0.000 1.155 161 F CA -1.075 56.969 58.000 0.073 0.000 0.937 161 F CB 0.938 39.960 39.000 0.036 0.000 1.361 161 F HN 0.444 nan 8.300 nan 0.000 0.472 162 G N -0.228 108.136 108.800 -0.727 0.000 2.714 162 G HA2 0.681 4.641 3.960 0.000 0.000 0.292 162 G HA3 0.681 4.641 3.960 0.000 0.000 0.292 162 G C -1.827 172.625 174.900 -0.746 0.000 1.308 162 G CA -0.714 43.321 45.100 -1.775 0.000 0.964 162 G HN 1.465 nan 8.290 nan 0.000 0.484 163 V N -1.874 117.652 119.914 -0.646 0.000 2.638 163 V HA 0.764 4.885 4.120 0.000 0.000 0.306 163 V C -0.674 175.293 176.094 -0.211 0.000 1.052 163 V CA -1.469 60.664 62.300 -0.277 0.000 0.885 163 V CB 1.549 33.246 31.823 -0.210 0.000 0.999 163 V HN 0.665 nan 8.190 nan 0.000 0.424 164 K N 5.628 125.956 120.400 -0.120 0.000 2.284 164 K HA 0.576 4.896 4.320 0.000 0.000 0.287 164 K C -0.341 176.183 176.600 -0.127 0.000 1.081 164 K CA -0.273 55.959 56.287 -0.091 0.000 0.910 164 K CB 0.713 33.183 32.500 -0.049 0.000 1.088 164 K HN 0.785 nan 8.250 nan 0.000 0.478 165 M N 6.275 125.785 119.600 -0.151 0.000 2.367 165 M HA 0.409 4.889 4.480 0.000 0.000 0.339 165 M C -2.181 174.004 176.300 -0.192 0.000 1.177 165 M CA -2.702 52.493 55.300 -0.175 0.000 1.068 165 M CB 1.102 33.554 32.600 -0.246 0.000 1.602 165 M HN 0.482 nan 8.290 nan 0.000 0.457 166 P HA 0.344 nan 4.420 nan 0.000 0.279 166 P C -2.766 174.332 177.300 -0.337 0.000 1.252 166 P CA -1.498 61.380 63.100 -0.370 0.000 0.811 166 P CB -0.378 30.868 31.700 -0.757 0.000 1.035 167 P HA 0.152 nan 4.420 nan 0.000 0.271 167 P C -1.025 176.057 177.300 -0.364 0.000 1.216 167 P CA 0.447 63.437 63.100 -0.184 0.000 0.771 167 P CB 0.176 31.808 31.700 -0.114 0.000 0.864 168 Y N 1.067 121.316 120.300 -0.084 0.000 2.567 168 Y HA 0.460 5.010 4.550 0.000 0.000 0.333 168 Y C 0.915 176.368 175.900 -0.745 0.000 1.106 168 Y CA -0.488 57.511 58.100 -0.169 0.000 1.157 168 Y CB 1.188 39.712 38.460 0.108 0.000 1.277 168 Y HN 0.224 nan 8.280 nan 0.000 0.490 169 F N -0.685 119.286 119.950 0.035 0.000 2.880 169 F HA 0.226 4.753 4.527 0.000 0.000 0.328 169 F C -0.461 175.200 175.800 -0.232 0.000 1.146 169 F CA -0.363 57.599 58.000 -0.063 0.000 1.135 169 F CB 0.941 39.945 39.000 0.006 0.000 1.151 169 F HN 0.315 nan 8.300 nan 0.000 0.523 170 D N 0.540 120.723 120.400 -0.362 0.000 2.936 170 D HA 0.282 4.922 4.640 0.000 0.000 0.238 170 D C 0.970 176.911 176.300 -0.598 0.000 1.248 170 D CA -0.283 53.458 54.000 -0.432 0.000 0.903 170 D CB 1.475 41.877 40.800 -0.664 0.000 1.544 170 D HN -0.150 nan 8.370 nan 0.000 0.543 171 I N 2.657 123.017 120.570 -0.350 0.000 2.264 171 I HA -0.213 3.958 4.170 0.000 0.000 0.248 171 I C 2.323 178.353 176.117 -0.144 0.000 1.111 171 I CA 1.249 62.453 61.300 -0.159 0.000 1.382 171 I CB -1.524 36.468 38.000 -0.013 0.000 1.060 171 I HN 0.536 nan 8.210 nan 0.000 0.418 172 A N 0.066 122.776 122.820 -0.184 0.000 1.940 172 A HA -0.229 4.091 4.320 0.000 0.000 0.219 172 A C 2.173 179.727 177.584 -0.050 0.000 1.176 172 A CA 1.614 53.584 52.037 -0.112 0.000 0.631 172 A CB -1.105 17.835 19.000 -0.101 0.000 0.814 172 A HN 0.555 nan 8.150 nan 0.000 0.446 173 H N -2.481 116.486 119.070 -0.171 0.000 2.395 173 H HA -0.052 4.504 4.556 0.000 0.000 0.299 173 H C 1.852 176.948 175.328 -0.386 0.000 1.070 173 H CA 0.966 56.902 56.048 -0.188 0.000 1.356 173 H CB -0.134 29.615 29.762 -0.022 0.000 1.401 173 H HN 0.505 nan 8.280 nan 0.000 0.524 174 F N 1.630 121.457 119.950 -0.204 0.000 2.095 174 F HA -0.219 4.308 4.527 0.000 0.000 0.298 174 F C 2.115 177.650 175.800 -0.442 0.000 1.104 174 F CA 1.068 58.818 58.000 -0.416 0.000 1.232 174 F CB -0.677 38.119 39.000 -0.340 0.000 0.987 174 F HN 0.146 nan 8.300 nan 0.000 0.475 175 D N -0.552 119.788 120.400 -0.099 0.000 2.097 175 D HA -0.131 4.509 4.640 0.000 0.000 0.195 175 D C 2.309 178.476 176.300 -0.222 0.000 0.989 175 D CA 2.020 55.931 54.000 -0.149 0.000 0.827 175 D CB -0.794 39.944 40.800 -0.103 0.000 0.966 175 D HN 0.206 nan 8.370 nan 0.000 0.456 176 T N 0.633 114.992 114.554 -0.326 0.000 2.737 176 T HA -0.052 4.298 4.350 0.000 0.000 0.265 176 T C 2.021 176.375 174.700 -0.577 0.000 1.038 176 T CA 1.409 63.196 62.100 -0.522 0.000 1.144 176 T CB -0.296 68.063 68.868 -0.847 0.000 0.866 176 T HN 0.180 nan 8.240 nan 0.000 0.434 177 A N 1.568 124.042 122.820 -0.576 0.000 1.877 177 A HA 0.130 4.450 4.320 0.000 0.000 0.216 177 A C 2.634 180.288 177.584 0.117 0.000 1.186 177 A CA 1.886 53.840 52.037 -0.138 0.000 0.620 177 A CB -1.124 17.923 19.000 0.078 0.000 0.822 177 A HN 0.504 nan 8.150 nan 0.000 0.443 178 A N -0.297 122.545 122.820 0.037 0.000 1.930 178 A HA 0.212 4.532 4.320 0.000 0.000 0.217 178 A C 2.484 180.083 177.584 0.026 0.000 1.175 178 A CA 1.922 54.011 52.037 0.088 0.000 0.627 178 A CB -0.946 17.958 19.000 -0.160 0.000 0.815 178 A HN 1.039 nan 8.150 nan 0.000 0.443 179 A N -0.418 122.366 122.820 -0.059 0.000 1.902 179 A HA -0.019 4.302 4.320 0.000 0.000 0.217 179 A C 2.226 179.802 177.584 -0.013 0.000 1.181 179 A CA 1.819 53.821 52.037 -0.058 0.000 0.623 179 A CB -0.958 17.983 19.000 -0.099 0.000 0.818 179 A HN 0.379 nan 8.150 nan 0.000 0.443 180 V N 0.156 120.080 119.914 0.016 0.000 2.287 180 V HA -0.285 3.835 4.120 0.000 0.000 0.248 180 V C 2.579 178.831 176.094 0.263 0.000 1.053 180 V CA 2.059 64.443 62.300 0.140 0.000 1.027 180 V CB -0.841 31.093 31.823 0.185 0.000 0.646 180 V HN 0.581 nan 8.190 nan 0.000 0.447 181 L N 0.304 121.661 121.223 0.224 0.000 2.042 181 L HA -0.202 4.138 4.340 0.000 0.000 0.210 181 L C 2.306 179.282 176.870 0.176 0.000 1.076 181 L CA 1.527 56.505 54.840 0.229 0.000 0.749 181 L CB -0.738 41.415 42.059 0.157 0.000 0.893 181 L HN 0.392 nan 8.230 nan 0.000 0.432 182 N N 0.089 118.836 118.700 0.079 0.000 2.520 182 N HA -0.144 4.596 4.740 0.000 0.000 0.185 182 N C 1.432 176.900 175.510 -0.069 0.000 1.068 182 N CA 0.767 53.820 53.050 0.004 0.000 0.911 182 N CB -0.071 38.404 38.487 -0.021 0.000 0.961 182 N HN 0.481 nan 8.380 nan 0.000 0.446 183 E N -0.788 119.323 120.200 -0.150 0.000 2.427 183 E HA -0.012 4.339 4.350 0.000 0.000 0.196 183 E C -0.510 175.687 176.600 -0.672 0.000 1.028 183 E CA 0.417 56.543 56.400 -0.457 0.000 0.864 183 E CB 0.076 29.353 29.700 -0.706 0.000 0.813 183 E HN 0.225 nan 8.360 nan 0.000 0.514 184 F N 0.893 120.837 119.950 -0.009 0.000 2.434 184 F HA 0.235 4.762 4.527 0.000 0.000 0.367 184 F C -1.667 174.103 175.800 -0.050 0.000 1.093 184 F CA -2.596 55.398 58.000 -0.010 0.000 1.085 184 F CB 1.502 40.501 39.000 -0.001 0.000 1.322 184 F HN -0.131 nan 8.300 nan 0.000 0.452 185 P HA -0.110 nan 4.420 nan 0.000 0.223 185 P C 1.414 178.732 177.300 0.029 0.000 1.151 185 P CA 1.180 64.301 63.100 0.035 0.000 0.787 185 P CB 0.502 32.218 31.700 0.028 0.000 0.788 186 L N -0.851 120.411 121.223 0.066 0.000 2.395 186 L HA 0.010 4.350 4.340 0.000 0.000 0.218 186 L C 0.863 177.559 176.870 -0.290 0.000 1.130 186 L CA 0.235 55.094 54.840 0.032 0.000 0.826 186 L CB -0.374 41.842 42.059 0.262 0.000 0.941 186 L HN -0.243 nan 8.230 nan 0.000 0.451 187 V N 1.779 121.439 119.914 -0.423 0.000 2.381 187 V HA 0.008 4.128 4.120 0.000 0.000 0.257 187 V C 1.044 176.941 176.094 -0.327 0.000 1.057 187 V CA 0.197 62.106 62.300 -0.651 0.000 1.013 187 V CB 0.484 32.002 31.823 -0.508 0.000 1.069 187 V HN 0.251 nan 8.190 nan 0.000 0.484 188 K N 4.315 124.546 120.400 -0.281 0.000 2.334 188 K HA 0.232 4.552 4.320 0.000 0.000 0.195 188 K C 0.120 176.731 176.600 0.018 0.000 1.045 188 K CA 0.586 56.845 56.287 -0.046 0.000 1.004 188 K CB 0.438 33.002 32.500 0.108 0.000 0.837 188 K HN 0.675 nan 8.250 nan 0.000 0.510 189 F N -1.760 118.037 119.950 -0.254 0.000 2.613 189 F HA 0.618 5.145 4.527 0.000 0.000 0.310 189 F C -0.961 174.604 175.800 -0.392 0.000 1.085 189 F CA -1.525 56.229 58.000 -0.409 0.000 0.945 189 F CB 1.266 39.763 39.000 -0.838 0.000 1.298 189 F HN -0.369 nan 8.300 nan 0.000 0.455 190 V N 1.535 121.318 119.914 -0.218 0.000 2.443 190 V HA 0.457 4.577 4.120 0.000 0.000 0.293 190 V C -0.611 175.412 176.094 -0.119 0.000 1.021 190 V CA -0.593 61.566 62.300 -0.234 0.000 0.848 190 V CB 1.576 33.283 31.823 -0.193 0.000 0.998 190 V HN 0.938 nan 8.190 nan 0.000 0.424 191 T N 4.076 118.576 114.554 -0.090 0.000 2.733 191 T HA 0.345 4.695 4.350 0.000 0.000 0.294 191 T C -0.230 174.447 174.700 -0.039 0.000 0.956 191 T CA -0.154 61.962 62.100 0.027 0.000 0.987 191 T CB 0.350 69.278 68.868 0.100 0.000 0.920 191 T HN 0.729 nan 8.240 nan 0.000 0.470 192 C N 4.718 124.022 119.300 0.007 0.000 2.301 192 C HA 0.804 5.264 4.460 0.000 0.000 0.323 192 C C 0.338 175.383 174.990 0.093 0.000 1.265 192 C CA -0.949 58.074 59.018 0.009 0.000 1.503 192 C CB -0.657 27.101 27.740 0.030 0.000 2.195 192 C HN 0.828 nan 8.230 nan 0.000 0.477 193 V N 1.644 121.607 119.914 0.081 0.000 3.114 193 V HA 0.658 4.778 4.120 0.000 0.000 0.308 193 V C -0.428 175.680 176.094 0.023 0.000 1.168 193 V CA -0.632 61.688 62.300 0.033 0.000 1.015 193 V CB 1.614 33.470 31.823 0.055 0.000 1.050 193 V HN 0.740 nan 8.190 nan 0.000 0.433 194 N N 1.311 120.000 118.700 -0.017 0.000 2.263 194 N HA 0.194 4.934 4.740 0.000 0.000 0.239 194 N C 0.506 176.034 175.510 0.030 0.000 1.317 194 N CA 0.636 53.679 53.050 -0.012 0.000 0.909 194 N CB 1.236 39.685 38.487 -0.063 0.000 1.171 194 N HN 1.177 nan 8.380 nan 0.000 0.492 195 S N -0.665 115.060 115.700 0.042 0.000 2.573 195 S HA 0.073 4.543 4.470 0.000 0.000 0.277 195 S C 0.255 174.917 174.600 0.104 0.000 1.346 195 S CA -0.796 57.454 58.200 0.083 0.000 1.034 195 S CB 0.377 63.626 63.200 0.082 0.000 0.879 195 S HN 0.266 nan 8.310 nan 0.000 0.528 196 V N 3.128 123.131 119.914 0.148 0.000 2.397 196 V HA 0.380 4.500 4.120 0.000 0.000 0.262 196 V C 1.398 177.578 176.094 0.143 0.000 1.047 196 V CA 0.092 62.514 62.300 0.204 0.000 1.003 196 V CB -0.342 31.625 31.823 0.240 0.000 1.037 196 V HN 1.067 nan 8.190 nan 0.000 0.480 197 G N 4.040 112.938 108.800 0.163 0.000 2.491 197 G HA2 0.183 4.143 3.960 0.000 0.000 0.242 197 G HA3 0.183 4.143 3.960 0.000 0.000 0.242 197 G C 0.477 175.447 174.900 0.115 0.000 1.266 197 G CA -0.252 44.922 45.100 0.124 0.000 0.844 197 G HN 0.876 nan 8.290 nan 0.000 0.571 198 N N -0.362 118.413 118.700 0.125 0.000 2.738 198 N HA -0.147 4.594 4.740 0.000 0.000 0.249 198 N C 0.894 176.505 175.510 0.167 0.000 1.047 198 N CA 1.040 54.216 53.050 0.210 0.000 0.707 198 N CB -1.063 37.556 38.487 0.220 0.000 0.937 198 N HN 0.939 nan 8.380 nan 0.000 0.545 199 G N -0.252 108.561 108.800 0.022 0.000 2.616 199 G HA2 0.525 4.485 3.960 0.000 0.000 0.268 199 G HA3 0.525 4.485 3.960 0.000 0.000 0.268 199 G C -0.165 174.575 174.900 -0.266 0.000 1.213 199 G CA -0.371 44.658 45.100 -0.119 0.000 0.926 199 G HN 0.232 nan 8.290 nan 0.000 0.523 200 L N 0.418 121.420 121.223 -0.369 0.000 2.491 200 L HA 0.514 4.855 4.340 0.000 0.000 0.267 200 L C -0.686 175.977 176.870 -0.344 0.000 0.971 200 L CA -0.511 54.039 54.840 -0.482 0.000 0.857 200 L CB 2.051 43.658 42.059 -0.753 0.000 1.226 200 L HN 0.297 nan 8.230 nan 0.000 0.408 201 V N 6.265 126.008 119.914 -0.284 0.000 2.427 201 V HA 0.538 4.658 4.120 0.000 0.000 0.286 201 V C 0.100 176.059 176.094 -0.226 0.000 1.034 201 V CA -0.299 61.831 62.300 -0.284 0.000 0.893 201 V CB 1.593 33.224 31.823 -0.320 0.000 0.982 201 V HN 0.593 nan 8.190 nan 0.000 0.452 202 I N 3.205 123.644 120.570 -0.218 0.000 2.465 202 I HA 0.371 4.542 4.170 0.000 0.000 0.291 202 I C -0.661 175.375 176.117 -0.135 0.000 1.014 202 I CA -0.580 60.631 61.300 -0.149 0.000 1.093 202 I CB 2.147 40.070 38.000 -0.128 0.000 1.267 202 I HN 0.553 nan 8.210 nan 0.000 0.431 203 D N 4.170 124.523 120.400 -0.077 0.000 2.295 203 D HA 0.409 5.049 4.640 0.000 0.000 0.248 203 D C 0.863 177.141 176.300 -0.036 0.000 1.154 203 D CA -0.081 53.892 54.000 -0.044 0.000 0.857 203 D CB 1.846 42.651 40.800 0.009 0.000 1.117 203 D HN 0.625 nan 8.370 nan 0.000 0.468 204 A N 4.252 127.050 122.820 -0.037 0.000 1.902 204 A HA -0.175 4.146 4.320 0.000 0.000 0.217 204 A C 1.947 179.522 177.584 -0.015 0.000 1.181 204 A CA 0.987 53.007 52.037 -0.029 0.000 0.623 204 A CB -0.490 18.493 19.000 -0.029 0.000 0.818 204 A HN 0.703 nan 8.150 nan 0.000 0.443 205 E N 0.725 120.921 120.200 -0.005 0.000 2.051 205 E HA -0.155 4.196 4.350 0.000 0.000 0.192 205 E C 2.236 178.836 176.600 0.001 0.000 0.991 205 E CA 1.846 58.246 56.400 0.001 0.000 0.799 205 E CB -0.235 29.469 29.700 0.008 0.000 0.748 205 E HN 0.647 nan 8.360 nan 0.000 0.449 206 S N -0.319 115.383 115.700 0.003 0.000 2.528 206 S HA 0.021 4.491 4.470 0.000 0.000 0.219 206 S C 0.414 175.013 174.600 -0.002 0.000 0.985 206 S CA 0.585 58.787 58.200 0.004 0.000 0.914 206 S CB -0.124 63.082 63.200 0.011 0.000 0.776 206 S HN 0.334 nan 8.310 nan 0.000 0.526 207 E N 0.297 120.492 120.200 -0.009 0.000 2.586 207 E HA -0.142 4.208 4.350 0.000 0.000 0.259 207 E C -0.804 175.787 176.600 -0.016 0.000 1.107 207 E CA 0.608 56.999 56.400 -0.015 0.000 0.754 207 E CB -2.097 27.596 29.700 -0.011 0.000 1.335 207 E HN 0.546 nan 8.360 nan 0.000 0.411 208 S N -0.238 115.453 115.700 -0.015 0.000 2.542 208 S HA 0.547 5.017 4.470 0.000 0.000 0.293 208 S C 0.239 174.825 174.600 -0.023 0.000 1.089 208 S CA -0.516 57.677 58.200 -0.011 0.000 0.961 208 S CB 2.235 65.436 63.200 0.002 0.000 1.062 208 S HN 0.381 nan 8.310 nan 0.000 0.483 209 V N 1.185 121.083 119.914 -0.027 0.000 3.139 209 V HA 0.275 4.396 4.120 0.000 0.000 0.307 209 V C 1.171 177.262 176.094 -0.004 0.000 1.095 209 V CA 0.188 62.463 62.300 -0.041 0.000 1.160 209 V CB 0.335 32.131 31.823 -0.045 0.000 1.003 209 V HN 0.904 nan 8.190 nan 0.000 0.489 210 V N 1.395 121.314 119.914 0.008 0.000 3.644 210 V HA 0.404 4.524 4.120 0.000 0.000 0.267 210 V C 0.710 176.838 176.094 0.055 0.000 1.277 210 V CA 0.792 63.130 62.300 0.063 0.000 1.096 210 V CB -0.935 30.990 31.823 0.170 0.000 0.828 210 V HN 0.911 nan 8.190 nan 0.000 0.446 211 I N -2.579 118.013 120.570 0.037 0.000 2.740 211 I HA 0.574 4.744 4.170 0.000 0.000 0.303 211 I C 0.960 177.103 176.117 0.043 0.000 1.044 211 I CA -0.918 60.407 61.300 0.042 0.000 1.064 211 I CB 2.243 40.270 38.000 0.046 0.000 1.249 211 I HN -0.067 nan 8.210 nan 0.000 0.433 212 K N 2.514 122.942 120.400 0.046 0.000 2.067 212 K HA 0.270 4.590 4.320 0.000 0.000 0.203 212 K C -1.555 175.078 176.600 0.054 0.000 1.048 212 K CA 0.269 56.583 56.287 0.045 0.000 0.954 212 K CB -0.803 31.720 32.500 0.039 0.000 0.737 212 K HN 0.546 nan 8.250 nan 0.000 0.444 213 P HA 0.025 nan 4.420 nan 0.000 0.269 213 P C -1.140 176.212 177.300 0.086 0.000 1.215 213 P CA 0.387 63.524 63.100 0.061 0.000 0.780 213 P CB 0.558 32.293 31.700 0.059 0.000 0.898 214 K N 1.441 121.886 120.400 0.075 0.000 3.077 214 K HA -0.275 4.046 4.320 0.000 0.000 0.264 214 K C -0.097 176.613 176.600 0.183 0.000 1.008 214 K CA 0.653 56.993 56.287 0.089 0.000 0.740 214 K CB -1.766 30.788 32.500 0.089 0.000 1.273 214 K HN 0.539 nan 8.250 nan 0.000 0.477 215 Q N -2.793 117.097 119.800 0.149 0.000 2.480 215 Q HA -0.308 4.033 4.340 0.000 0.000 0.265 215 Q C 0.831 176.972 176.000 0.237 0.000 1.072 215 Q CA 0.988 56.904 55.803 0.189 0.000 1.018 215 Q CB -1.676 27.183 28.738 0.201 0.000 1.433 215 Q HN 0.955 nan 8.270 nan 0.000 0.513 216 G N -1.551 107.348 108.800 0.164 0.000 2.194 216 G HA2 -0.299 3.661 3.960 0.000 0.000 0.236 216 G HA3 -0.299 3.661 3.960 0.000 0.000 0.236 216 G C -0.160 174.732 174.900 -0.014 0.000 0.987 216 G CA -0.071 45.053 45.100 0.040 0.000 0.635 216 G HN 0.267 nan 8.290 nan 0.000 0.520 217 F N 1.792 121.737 119.950 -0.008 0.000 2.438 217 F HA 0.577 5.104 4.527 0.000 0.000 0.356 217 F C 1.097 176.897 175.800 -0.001 0.000 1.099 217 F CA 0.728 58.721 58.000 -0.012 0.000 1.185 217 F CB 1.591 40.584 39.000 -0.012 0.000 1.115 217 F HN 0.347 nan 8.300 nan 0.000 0.526 218 G N 1.277 110.144 108.800 0.111 0.000 2.684 218 G HA2 0.523 4.483 3.960 0.000 0.000 0.290 218 G HA3 0.523 4.483 3.960 0.000 0.000 0.290 218 G C -0.865 174.073 174.900 0.064 0.000 1.425 218 G CA -0.752 44.399 45.100 0.084 0.000 0.822 218 G HN 0.830 nan 8.290 nan 0.000 0.482 219 G N -0.664 108.179 108.800 0.072 0.000 2.403 219 G HA2 0.502 4.462 3.960 0.000 0.000 0.259 219 G HA3 0.502 4.462 3.960 0.000 0.000 0.259 219 G C -0.045 174.899 174.900 0.073 0.000 1.244 219 G CA -0.335 44.808 45.100 0.072 0.000 0.849 219 G HN 0.577 nan 8.290 nan 0.000 0.532 220 L N 1.797 123.063 121.223 0.072 0.000 2.307 220 L HA 0.714 5.054 4.340 0.000 0.000 0.282 220 L C 0.881 177.847 176.870 0.160 0.000 1.051 220 L CA -0.549 54.343 54.840 0.087 0.000 0.804 220 L CB 1.683 43.746 42.059 0.007 0.000 1.197 220 L HN 0.656 nan 8.230 nan 0.000 0.431 221 G N 0.200 109.130 108.800 0.217 0.000 2.733 221 G HA2 0.735 4.695 3.960 0.000 0.000 0.288 221 G HA3 0.735 4.695 3.960 0.000 0.000 0.288 221 G C -0.353 174.730 174.900 0.304 0.000 1.373 221 G CA -0.188 45.049 45.100 0.228 0.000 0.895 221 G HN 0.963 nan 8.290 nan 0.000 0.479 222 G N -0.326 108.636 108.800 0.269 0.000 2.484 222 G HA2 -0.196 3.764 3.960 0.000 0.000 0.225 222 G HA3 -0.196 3.764 3.960 0.000 0.000 0.225 222 G C 0.999 176.132 174.900 0.387 0.000 1.250 222 G CA 0.378 45.705 45.100 0.378 0.000 0.926 222 G HN 0.789 nan 8.290 nan 0.000 0.581 223 K N -0.475 120.086 120.400 0.268 0.000 2.147 223 K HA -0.082 4.238 4.320 0.000 0.000 0.205 223 K C 2.135 178.760 176.600 0.042 0.000 1.049 223 K CA 1.974 58.281 56.287 0.033 0.000 0.936 223 K CB -0.188 32.155 32.500 -0.261 0.000 0.722 223 K HN 0.496 nan 8.250 nan 0.000 0.446 224 Y N 1.374 121.747 120.300 0.121 0.000 2.241 224 Y HA -0.173 4.378 4.550 0.000 0.000 0.286 224 Y C 2.148 178.121 175.900 0.123 0.000 1.166 224 Y CA 1.262 59.422 58.100 0.099 0.000 1.203 224 Y CB -0.490 38.024 38.460 0.090 0.000 0.977 224 Y HN 0.171 nan 8.280 nan 0.000 0.529 225 I N -3.541 117.214 120.570 0.308 0.000 4.018 225 I HA 0.143 4.314 4.170 0.000 0.000 0.337 225 I C 1.647 177.895 176.117 0.218 0.000 1.327 225 I CA 0.129 61.586 61.300 0.262 0.000 1.100 225 I CB -0.049 38.104 38.000 0.255 0.000 1.025 225 I HN 0.027 nan 8.210 nan 0.000 0.396 226 L N 3.061 124.404 121.223 0.200 0.000 1.989 226 L HA 0.041 4.381 4.340 0.000 0.000 0.211 226 L C -0.567 176.366 176.870 0.106 0.000 1.071 226 L CA 2.572 57.513 54.840 0.170 0.000 0.749 226 L CB -1.615 40.543 42.059 0.164 0.000 0.890 226 L HN 0.152 nan 8.230 nan 0.000 0.431 227 P HA -0.099 nan 4.420 nan 0.000 0.218 227 P C 1.565 178.928 177.300 0.106 0.000 1.149 227 P CA 1.661 64.813 63.100 0.086 0.000 0.817 227 P CB -0.159 31.601 31.700 0.100 0.000 0.785 228 T N -0.659 113.987 114.554 0.154 0.000 2.777 228 T HA -0.101 4.249 4.350 0.000 0.000 0.266 228 T C 1.903 176.673 174.700 0.117 0.000 1.040 228 T CA 1.594 63.793 62.100 0.165 0.000 1.141 228 T CB -0.887 68.128 68.868 0.246 0.000 0.868 228 T HN 0.036 nan 8.240 nan 0.000 0.444 229 A N 1.331 124.225 122.820 0.124 0.000 1.877 229 A HA 0.001 4.322 4.320 0.000 0.000 0.216 229 A C 2.302 179.899 177.584 0.022 0.000 1.186 229 A CA 1.233 53.347 52.037 0.128 0.000 0.620 229 A CB -0.892 18.247 19.000 0.233 0.000 0.822 229 A HN 0.471 nan 8.150 nan 0.000 0.443 230 L N -0.789 120.373 121.223 -0.100 0.000 2.046 230 L HA -0.215 4.125 4.340 0.000 0.000 0.208 230 L C 3.117 179.943 176.870 -0.073 0.000 1.077 230 L CA 1.071 55.797 54.840 -0.190 0.000 0.747 230 L CB -0.643 41.306 42.059 -0.183 0.000 0.896 230 L HN 0.452 nan 8.230 nan 0.000 0.432 231 A N 0.199 123.017 122.820 -0.004 0.000 1.883 231 A HA -0.229 4.091 4.320 0.000 0.000 0.217 231 A C 2.117 179.652 177.584 -0.081 0.000 1.186 231 A CA 1.989 54.028 52.037 0.004 0.000 0.624 231 A CB -0.658 18.422 19.000 0.132 0.000 0.822 231 A HN 0.479 nan 8.150 nan 0.000 0.444 232 N N -0.073 118.653 118.700 0.044 0.000 2.142 232 N HA -0.110 4.630 4.740 0.000 0.000 0.186 232 N C 1.808 177.421 175.510 0.172 0.000 1.023 232 N CA 1.545 54.676 53.050 0.134 0.000 0.852 232 N CB -0.252 38.406 38.487 0.285 0.000 0.998 232 N HN 0.270 nan 8.380 nan 0.000 0.424 233 V N 2.002 121.983 119.914 0.112 0.000 2.255 233 V HA -0.252 3.868 4.120 0.000 0.000 0.247 233 V C 2.139 178.289 176.094 0.094 0.000 1.051 233 V CA 1.776 64.150 62.300 0.122 0.000 1.018 233 V CB -0.686 31.189 31.823 0.087 0.000 0.641 233 V HN 0.341 nan 8.190 nan 0.000 0.445 234 N N 0.056 118.750 118.700 -0.010 0.000 2.188 234 N HA -0.097 4.643 4.740 0.000 0.000 0.184 234 N C 1.708 177.182 175.510 -0.059 0.000 1.018 234 N CA 1.446 54.487 53.050 -0.016 0.000 0.858 234 N CB -0.305 38.144 38.487 -0.063 0.000 0.989 234 N HN 0.422 nan 8.380 nan 0.000 0.426 235 A N -0.534 122.124 122.820 -0.270 0.000 1.902 235 A HA -0.072 4.248 4.320 0.000 0.000 0.217 235 A C 1.903 179.227 177.584 -0.433 0.000 1.181 235 A CA 1.162 52.858 52.037 -0.569 0.000 0.623 235 A CB -0.981 17.116 19.000 -1.505 0.000 0.818 235 A HN 0.381 nan 8.150 nan 0.000 0.443 236 F N -2.487 117.370 119.950 -0.156 0.000 2.293 236 F HA -0.013 4.515 4.527 0.000 0.000 0.297 236 F C 2.129 177.931 175.800 0.004 0.000 1.089 236 F CA 1.130 59.101 58.000 -0.048 0.000 1.377 236 F CB -0.557 38.446 39.000 0.005 0.000 1.051 236 F HN 0.386 nan 8.300 nan 0.000 0.511 237 Y N 1.319 121.661 120.300 0.070 0.000 2.165 237 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 237 Y C 2.428 178.314 175.900 -0.023 0.000 1.155 237 Y CA 1.632 59.745 58.100 0.022 0.000 1.164 237 Y CB -0.315 38.145 38.460 0.000 0.000 0.978 237 Y HN -0.118 nan 8.280 nan 0.000 0.513 238 R N -0.455 120.036 120.500 -0.013 0.000 2.092 238 R HA -0.069 4.271 4.340 0.000 0.000 0.231 238 R C 2.252 178.462 176.300 -0.150 0.000 1.119 238 R CA 1.577 57.612 56.100 -0.108 0.000 0.970 238 R CB -0.198 30.066 30.300 -0.061 0.000 0.864 238 R HN 0.301 nan 8.270 nan 0.000 0.440 239 R N -0.796 119.614 120.500 -0.150 0.000 2.246 239 R HA 0.115 4.455 4.340 0.000 0.000 0.199 239 R C 0.328 176.572 176.300 -0.095 0.000 0.984 239 R CA 0.307 56.320 56.100 -0.145 0.000 1.015 239 R CB 0.517 30.685 30.300 -0.220 0.000 0.930 239 R HN 0.097 nan 8.270 nan 0.000 0.475 240 C N 1.859 121.118 119.300 -0.069 0.000 3.094 240 C HA 0.280 4.740 4.460 0.000 0.000 0.262 240 C C -1.445 173.484 174.990 -0.103 0.000 1.459 240 C CA -1.321 57.675 59.018 -0.037 0.000 1.570 240 C CB 0.797 28.571 27.740 0.056 0.000 2.056 240 C HN 0.269 nan 8.230 nan 0.000 0.499 241 P HA -0.082 nan 4.420 nan 0.000 0.225 241 P C 0.522 177.747 177.300 -0.126 0.000 1.148 241 P CA 1.511 64.490 63.100 -0.200 0.000 0.779 241 P CB 0.304 31.902 31.700 -0.170 0.000 0.780 242 D N -0.444 119.910 120.400 -0.076 0.000 2.340 242 D HA 0.115 4.756 4.640 0.000 0.000 0.217 242 D C 0.618 176.906 176.300 -0.020 0.000 1.081 242 D CA 0.380 54.355 54.000 -0.042 0.000 0.842 242 D CB 0.597 41.377 40.800 -0.033 0.000 0.934 242 D HN 0.331 nan 8.370 nan 0.000 0.511 243 K N 0.097 120.485 120.400 -0.019 0.000 2.352 243 K HA 0.556 4.876 4.320 0.000 0.000 0.240 243 K C -0.197 176.428 176.600 0.042 0.000 1.017 243 K CA -0.828 55.464 56.287 0.007 0.000 0.851 243 K CB 2.302 34.798 32.500 -0.006 0.000 1.261 243 K HN -0.184 nan 8.250 nan 0.000 0.451 244 L N 1.163 122.431 121.223 0.076 0.000 2.379 244 L HA 0.463 4.803 4.340 0.000 0.000 0.269 244 L C -0.511 176.430 176.870 0.119 0.000 1.084 244 L CA -1.107 53.813 54.840 0.134 0.000 0.802 244 L CB 1.399 43.568 42.059 0.183 0.000 1.175 244 L HN 0.208 nan 8.230 nan 0.000 0.448 245 V N 2.078 122.121 119.914 0.216 0.000 2.495 245 V HA 0.429 4.549 4.120 0.000 0.000 0.298 245 V C -0.379 175.935 176.094 0.366 0.000 1.031 245 V CA -0.425 62.001 62.300 0.209 0.000 0.871 245 V CB 1.658 33.629 31.823 0.246 0.000 0.988 245 V HN 0.436 nan 8.190 nan 0.000 0.432 246 F N 2.068 122.033 119.950 0.025 0.000 2.443 246 F HA 0.665 5.193 4.527 0.000 0.000 0.335 246 F C 0.983 176.759 175.800 -0.040 0.000 1.104 246 F CA -0.909 57.047 58.000 -0.073 0.000 1.013 246 F CB 2.069 40.984 39.000 -0.142 0.000 1.136 246 F HN 0.617 nan 8.300 nan 0.000 0.470 247 G N 1.485 110.340 108.800 0.093 0.000 2.348 247 G HA2 0.447 4.408 3.960 0.000 0.000 0.312 247 G HA3 0.447 4.408 3.960 0.000 0.000 0.312 247 G C -1.719 173.092 174.900 -0.148 0.000 1.126 247 G CA -0.340 44.800 45.100 0.067 0.000 0.865 247 G HN 0.801 nan 8.290 nan 0.000 0.474 248 C N 1.281 120.555 119.300 -0.044 0.000 2.642 248 C HA 0.918 5.378 4.460 0.000 0.000 0.344 248 C C 0.003 175.039 174.990 0.076 0.000 1.110 248 C CA 0.660 59.639 59.018 -0.065 0.000 1.298 248 C CB 0.430 28.167 27.740 -0.005 0.000 1.827 248 C HN 1.919 nan 8.230 nan 0.000 0.467 249 G N 3.435 112.275 108.800 0.066 0.000 2.677 249 G HA2 0.493 4.453 3.960 0.000 0.000 0.321 249 G HA3 0.493 4.453 3.960 0.000 0.000 0.321 249 G C 0.499 175.561 174.900 0.270 0.000 1.449 249 G CA 0.500 45.710 45.100 0.183 0.000 1.064 249 G HN 2.493 nan 8.290 nan 0.000 0.627 250 G N -0.636 108.291 108.800 0.211 0.000 2.153 250 G HA2 0.008 3.969 3.960 0.000 0.000 0.252 250 G HA3 0.008 3.969 3.960 0.000 0.000 0.252 250 G C 0.521 175.607 174.900 0.309 0.000 0.994 250 G CA 0.669 45.947 45.100 0.298 0.000 0.698 250 G HN 1.814 nan 8.290 nan 0.000 0.521 251 V N 0.399 120.387 119.914 0.124 0.000 2.408 251 V HA 0.469 4.589 4.120 0.000 0.000 0.267 251 V C 0.826 176.898 176.094 -0.037 0.000 1.047 251 V CA 0.139 62.505 62.300 0.110 0.000 0.937 251 V CB 0.680 32.523 31.823 0.034 0.000 0.999 251 V HN 0.326 nan 8.190 nan 0.000 0.472 252 Y N 2.151 122.468 120.300 0.029 0.000 2.432 252 Y HA 0.257 4.807 4.550 0.000 0.000 0.252 252 Y C 1.205 177.084 175.900 -0.035 0.000 1.097 252 Y CA 0.112 58.201 58.100 -0.019 0.000 1.250 252 Y CB 0.929 39.383 38.460 -0.010 0.000 1.245 252 Y HN 0.703 nan 8.280 nan 0.000 0.522 253 S N -1.872 113.920 115.700 0.153 0.000 2.607 253 S HA 0.547 5.017 4.470 0.000 0.000 0.273 253 S C 1.059 175.726 174.600 0.112 0.000 1.148 253 S CA -0.309 57.946 58.200 0.091 0.000 0.833 253 S CB 1.190 64.448 63.200 0.096 0.000 1.130 253 S HN 0.155 nan 8.310 nan 0.000 0.470 254 G N 0.292 109.146 108.800 0.089 0.000 2.450 254 G HA2 -0.176 3.784 3.960 0.000 0.000 0.220 254 G HA3 -0.176 3.784 3.960 0.000 0.000 0.220 254 G C 1.001 176.035 174.900 0.223 0.000 1.130 254 G CA 1.124 46.328 45.100 0.173 0.000 0.760 254 G HN 0.885 nan 8.290 nan 0.000 0.557 255 E N 0.390 120.684 120.200 0.157 0.000 2.072 255 E HA -0.133 4.218 4.350 0.000 0.000 0.191 255 E C 1.880 178.641 176.600 0.268 0.000 0.985 255 E CA 1.179 57.688 56.400 0.181 0.000 0.801 255 E CB 0.010 29.768 29.700 0.096 0.000 0.750 255 E HN 0.297 nan 8.360 nan 0.000 0.452 256 D N 0.349 120.890 120.400 0.236 0.000 2.123 256 D HA -0.177 4.463 4.640 0.000 0.000 0.196 256 D C 1.818 178.326 176.300 0.347 0.000 0.992 256 D CA 1.331 55.494 54.000 0.272 0.000 0.833 256 D CB -0.358 40.605 40.800 0.271 0.000 0.954 256 D HN 0.303 nan 8.370 nan 0.000 0.455 257 A N 0.618 123.648 122.820 0.351 0.000 1.902 257 A HA -0.170 4.150 4.320 0.000 0.000 0.217 257 A C 2.102 179.894 177.584 0.346 0.000 1.181 257 A CA 1.005 53.263 52.037 0.367 0.000 0.623 257 A CB -1.032 18.285 19.000 0.529 0.000 0.818 257 A HN 0.234 nan 8.150 nan 0.000 0.443 258 F N 0.815 120.897 119.950 0.220 0.000 2.126 258 F HA -0.185 4.342 4.527 0.000 0.000 0.299 258 F C 1.890 177.796 175.800 0.177 0.000 1.096 258 F CA 1.800 59.919 58.000 0.197 0.000 1.255 258 F CB -0.269 38.774 39.000 0.072 0.000 0.997 258 F HN 0.153 nan 8.300 nan 0.000 0.479 259 L N -0.795 120.514 121.223 0.144 0.000 2.017 259 L HA -0.263 4.077 4.340 0.000 0.000 0.208 259 L C 2.676 179.504 176.870 -0.070 0.000 1.073 259 L CA 1.447 56.280 54.840 -0.012 0.000 0.745 259 L CB -1.215 40.882 42.059 0.063 0.000 0.894 259 L HN 0.219 nan 8.230 nan 0.000 0.432 260 H N 0.107 119.172 119.070 -0.007 0.000 2.352 260 H HA -0.156 4.400 4.556 0.000 0.000 0.299 260 H C 2.405 177.658 175.328 -0.125 0.000 1.097 260 H CA 2.014 58.039 56.048 -0.040 0.000 1.311 260 H CB 0.028 29.790 29.762 0.000 0.000 1.377 260 H HN 0.351 nan 8.280 nan 0.000 0.504 261 I N 0.468 121.032 120.570 -0.010 0.000 2.252 261 I HA -0.250 3.921 4.170 0.000 0.000 0.245 261 I C 2.591 178.548 176.117 -0.268 0.000 1.102 261 I CA 0.619 61.823 61.300 -0.160 0.000 1.385 261 I CB -0.256 37.668 38.000 -0.128 0.000 1.064 261 I HN 0.119 nan 8.210 nan 0.000 0.414 262 L N 0.708 121.775 121.223 -0.260 0.000 2.081 262 L HA -0.255 4.085 4.340 0.000 0.000 0.212 262 L C 2.748 179.453 176.870 -0.275 0.000 1.080 262 L CA 1.502 56.176 54.840 -0.276 0.000 0.754 262 L CB -0.622 41.231 42.059 -0.343 0.000 0.893 262 L HN 0.285 nan 8.230 nan 0.000 0.433 263 A N -1.104 121.564 122.820 -0.254 0.000 2.066 263 A HA 0.108 4.428 4.320 0.000 0.000 0.218 263 A C 1.773 179.107 177.584 -0.417 0.000 1.157 263 A CA 1.398 53.287 52.037 -0.246 0.000 0.670 263 A CB -0.274 18.614 19.000 -0.186 0.000 0.804 263 A HN 0.572 nan 8.150 nan 0.000 0.453 264 G N -3.010 105.454 108.800 -0.560 0.000 2.370 264 G HA2 0.279 4.239 3.960 0.000 0.000 0.174 264 G HA3 0.279 4.239 3.960 0.000 0.000 0.174 264 G C 0.302 174.955 174.900 -0.411 0.000 1.002 264 G CA -0.001 44.475 45.100 -1.041 0.000 0.730 264 G HN 1.318 nan 8.290 nan 0.000 0.497 265 A N 0.704 123.408 122.820 -0.194 0.000 2.511 265 A HA 0.732 5.052 4.320 0.000 0.000 0.242 265 A C 1.351 178.857 177.584 -0.130 0.000 1.069 265 A CA 1.344 53.344 52.037 -0.061 0.000 0.763 265 A CB 0.560 19.560 19.000 0.000 0.000 1.001 265 A HN 0.695 nan 8.150 nan 0.000 0.498 266 S N 1.766 117.430 115.700 -0.061 0.000 2.297 266 S HA 0.151 4.621 4.470 0.000 0.000 0.200 266 S C 0.949 175.295 174.600 -0.424 0.000 1.011 266 S CA 0.360 58.455 58.200 -0.175 0.000 0.938 266 S CB -0.252 62.942 63.200 -0.011 0.000 0.924 266 S HN 0.740 nan 8.310 nan 0.000 0.504 267 M N 2.115 121.264 119.600 -0.752 0.000 2.255 267 M HA 0.390 4.871 4.480 0.000 0.000 0.336 267 M C -0.725 175.229 176.300 -0.578 0.000 1.135 267 M CA -0.034 54.700 55.300 -0.944 0.000 1.145 267 M CB 0.692 32.275 32.600 -1.695 0.000 1.473 267 M HN 0.004 nan 8.290 nan 0.000 0.462 268 V N 2.813 122.437 119.914 -0.484 0.000 2.443 268 V HA 0.327 4.447 4.120 0.000 0.000 0.293 268 V C -0.261 175.745 176.094 -0.147 0.000 1.021 268 V CA -0.811 61.307 62.300 -0.303 0.000 0.848 268 V CB 1.660 33.320 31.823 -0.273 0.000 0.998 268 V HN 0.781 nan 8.190 nan 0.000 0.424 269 Q N 3.040 122.755 119.800 -0.142 0.000 2.235 269 Q HA 0.762 5.102 4.340 0.000 0.000 0.256 269 Q C -1.183 174.807 176.000 -0.016 0.000 0.951 269 Q CA -0.806 54.968 55.803 -0.049 0.000 0.890 269 Q CB 2.864 31.559 28.738 -0.073 0.000 1.279 269 Q HN 0.549 nan 8.270 nan 0.000 0.444 270 V N 1.349 121.286 119.914 0.039 0.000 2.443 270 V HA 0.434 4.554 4.120 0.000 0.000 0.293 270 V C 0.313 176.375 176.094 -0.053 0.000 1.021 270 V CA -0.352 61.927 62.300 -0.035 0.000 0.848 270 V CB 1.119 32.893 31.823 -0.081 0.000 0.998 270 V HN 1.040 nan 8.190 nan 0.000 0.424 271 G N 2.523 111.273 108.800 -0.082 0.000 2.529 271 G HA2 0.067 4.028 3.960 0.000 0.000 0.220 271 G HA3 0.067 4.028 3.960 0.000 0.000 0.220 271 G C 1.249 176.096 174.900 -0.089 0.000 1.976 271 G CA 1.055 46.121 45.100 -0.057 0.000 0.789 271 G HN 0.510 nan 8.290 nan 0.000 0.695 272 T N 2.137 116.654 114.554 -0.062 0.000 2.653 272 T HA -0.179 4.171 4.350 0.000 0.000 0.268 272 T C 2.672 177.278 174.700 -0.157 0.000 1.035 272 T CA 2.255 64.341 62.100 -0.024 0.000 1.154 272 T CB -0.558 68.339 68.868 0.048 0.000 0.862 272 T HN 0.417 nan 8.240 nan 0.000 0.441 273 A N 0.808 123.371 122.820 -0.429 0.000 1.933 273 A HA 0.009 4.330 4.320 0.000 0.000 0.218 273 A C 2.245 179.662 177.584 -0.277 0.000 1.175 273 A CA 1.339 53.083 52.037 -0.489 0.000 0.628 273 A CB -0.663 17.856 19.000 -0.803 0.000 0.814 273 A HN 0.434 nan 8.150 nan 0.000 0.444 274 L N -0.597 120.465 121.223 -0.267 0.000 2.072 274 L HA -0.111 4.229 4.340 0.000 0.000 0.205 274 L C 2.395 179.176 176.870 -0.148 0.000 1.079 274 L CA 2.597 57.293 54.840 -0.241 0.000 0.752 274 L CB -0.701 41.225 42.059 -0.221 0.000 0.906 274 L HN 0.433 nan 8.230 nan 0.000 0.436 275 Q N -0.211 119.515 119.800 -0.123 0.000 2.135 275 Q HA -0.216 4.125 4.340 0.000 0.000 0.204 275 Q C 2.001 177.960 176.000 -0.070 0.000 0.981 275 Q CA 2.007 57.737 55.803 -0.121 0.000 0.856 275 Q CB -0.134 28.499 28.738 -0.174 0.000 0.902 275 Q HN 0.553 nan 8.270 nan 0.000 0.425 276 E N -0.236 119.944 120.200 -0.033 0.000 2.122 276 E HA -0.090 4.260 4.350 0.000 0.000 0.190 276 E C 1.548 178.133 176.600 -0.025 0.000 0.977 276 E CA 1.087 57.490 56.400 0.005 0.000 0.820 276 E CB -0.012 29.721 29.700 0.055 0.000 0.770 276 E HN 0.628 nan 8.360 nan 0.000 0.462 277 E N -0.019 120.143 120.200 -0.063 0.000 2.307 277 E HA 0.146 4.496 4.350 0.000 0.000 0.195 277 E C 0.463 177.014 176.600 -0.081 0.000 0.975 277 E CA 0.625 56.983 56.400 -0.070 0.000 0.878 277 E CB 0.440 30.082 29.700 -0.097 0.000 0.845 277 E HN 0.173 nan 8.360 nan 0.000 0.488 278 G N 0.897 109.638 108.800 -0.099 0.000 2.756 278 G HA2 -0.179 3.781 3.960 0.000 0.000 0.678 278 G HA3 -0.179 3.781 3.960 0.000 0.000 0.678 278 G C -2.031 172.806 174.900 -0.105 0.000 1.349 278 G CA -0.269 44.785 45.100 -0.077 0.000 0.847 278 G HN 0.079 nan 8.290 nan 0.000 0.548 279 P HA -0.003 nan 4.420 nan 0.000 0.230 279 P C 1.820 179.155 177.300 0.057 0.000 1.158 279 P CA 1.640 64.784 63.100 0.072 0.000 0.769 279 P CB -0.279 31.524 31.700 0.171 0.000 0.807 280 G N 0.762 109.555 108.800 -0.012 0.000 2.479 280 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 280 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 280 G C 1.473 176.317 174.900 -0.093 0.000 1.115 280 G CA 0.057 45.146 45.100 -0.019 0.000 0.757 280 G HN 0.303 nan 8.290 nan 0.000 0.560 281 I N -0.478 119.954 120.570 -0.230 0.000 2.315 281 I HA -0.203 3.967 4.170 0.000 0.000 0.251 281 I C 2.190 178.071 176.117 -0.394 0.000 1.125 281 I CA 1.109 62.196 61.300 -0.355 0.000 1.392 281 I CB -0.043 37.656 38.000 -0.503 0.000 1.065 281 I HN 0.172 nan 8.210 nan 0.000 0.424 282 F N 0.894 120.758 119.950 -0.143 0.000 2.171 282 F HA -0.215 4.312 4.527 0.000 0.000 0.300 282 F C 2.842 178.544 175.800 -0.164 0.000 1.090 282 F CA 1.818 59.705 58.000 -0.189 0.000 1.293 282 F CB -1.445 37.508 39.000 -0.078 0.000 1.013 282 F HN 0.216 nan 8.300 nan 0.000 0.486 283 T N -1.533 113.061 114.554 0.067 0.000 2.821 283 T HA -0.202 4.148 4.350 0.000 0.000 0.267 283 T C 2.118 176.806 174.700 -0.020 0.000 1.046 283 T CA 1.220 63.341 62.100 0.035 0.000 1.139 283 T CB -0.497 68.393 68.868 0.037 0.000 0.871 283 T HN 0.254 nan 8.240 nan 0.000 0.454 284 R N 0.753 121.212 120.500 -0.068 0.000 2.075 284 R HA 0.082 4.423 4.340 0.000 0.000 0.232 284 R C 2.527 178.758 176.300 -0.116 0.000 1.126 284 R CA 1.132 57.184 56.100 -0.080 0.000 0.963 284 R CB -0.508 29.738 30.300 -0.089 0.000 0.858 284 R HN 0.437 nan 8.270 nan 0.000 0.435 285 L N 0.432 121.505 121.223 -0.250 0.000 2.046 285 L HA -0.163 4.177 4.340 0.000 0.000 0.208 285 L C 2.324 179.067 176.870 -0.211 0.000 1.077 285 L CA 1.622 56.225 54.840 -0.396 0.000 0.747 285 L CB -0.420 41.034 42.059 -1.008 0.000 0.896 285 L HN 0.278 nan 8.230 nan 0.000 0.432 286 E N 0.085 120.214 120.200 -0.118 0.000 2.058 286 E HA -0.231 4.120 4.350 0.000 0.000 0.194 286 E C 1.848 178.523 176.600 0.126 0.000 0.997 286 E CA 1.529 58.028 56.400 0.164 0.000 0.801 286 E CB -0.061 29.743 29.700 0.174 0.000 0.746 286 E HN 0.423 nan 8.360 nan 0.000 0.450 287 D N 0.537 120.971 120.400 0.057 0.000 2.117 287 D HA -0.156 4.484 4.640 0.000 0.000 0.197 287 D C 1.746 178.074 176.300 0.046 0.000 0.987 287 D CA 1.072 55.101 54.000 0.048 0.000 0.829 287 D CB -0.170 40.643 40.800 0.022 0.000 0.961 287 D HN 0.264 nan 8.370 nan 0.000 0.460 288 E N -0.142 120.079 120.200 0.034 0.000 2.106 288 E HA -0.123 4.228 4.350 0.000 0.000 0.192 288 E C 2.037 178.676 176.600 0.065 0.000 0.984 288 E CA 0.194 56.613 56.400 0.032 0.000 0.806 288 E CB -0.024 29.688 29.700 0.019 0.000 0.750 288 E HN 0.088 nan 8.360 nan 0.000 0.458 289 L N 0.957 122.266 121.223 0.144 0.000 2.056 289 L HA -0.136 4.204 4.340 0.000 0.000 0.207 289 L C 1.998 178.957 176.870 0.148 0.000 1.078 289 L CA 1.486 56.452 54.840 0.209 0.000 0.749 289 L CB -0.311 41.981 42.059 0.389 0.000 0.901 289 L HN 0.108 nan 8.230 nan 0.000 0.433 290 L N -0.613 120.694 121.223 0.141 0.000 2.083 290 L HA -0.203 4.138 4.340 0.000 0.000 0.209 290 L C 2.546 179.447 176.870 0.051 0.000 1.083 290 L CA 1.390 56.295 54.840 0.109 0.000 0.752 290 L CB -0.481 41.640 42.059 0.104 0.000 0.899 290 L HN 0.346 nan 8.230 nan 0.000 0.433 291 E N 0.870 121.085 120.200 0.024 0.000 2.077 291 E HA -0.211 4.140 4.350 0.000 0.000 0.193 291 E C 2.062 178.624 176.600 -0.064 0.000 0.989 291 E CA 1.429 57.821 56.400 -0.015 0.000 0.800 291 E CB -0.162 29.527 29.700 -0.017 0.000 0.746 291 E HN 0.414 nan 8.360 nan 0.000 0.452 292 I N -0.085 120.422 120.570 -0.105 0.000 2.226 292 I HA -0.289 3.881 4.170 0.000 0.000 0.245 292 I C 2.487 178.460 176.117 -0.239 0.000 1.100 292 I CA 1.207 62.358 61.300 -0.249 0.000 1.374 292 I CB -0.272 37.471 38.000 -0.429 0.000 1.057 292 I HN 0.214 nan 8.210 nan 0.000 0.413 293 M N 0.249 119.786 119.600 -0.105 0.000 2.086 293 M HA -0.209 4.271 4.480 0.000 0.000 0.261 293 M C 2.574 178.874 176.300 -0.000 0.000 1.067 293 M CA 2.063 57.377 55.300 0.023 0.000 1.116 293 M CB -0.535 32.170 32.600 0.175 0.000 1.348 293 M HN 0.331 nan 8.290 nan 0.000 0.407 294 A N 0.381 123.197 122.820 -0.008 0.000 1.883 294 A HA -0.228 4.093 4.320 0.000 0.000 0.217 294 A C 2.148 179.693 177.584 -0.065 0.000 1.186 294 A CA 2.096 54.122 52.037 -0.019 0.000 0.624 294 A CB -0.823 18.173 19.000 -0.007 0.000 0.822 294 A HN 0.501 nan 8.150 nan 0.000 0.444 295 R N -0.213 120.230 120.500 -0.095 0.000 2.120 295 R HA -0.109 4.231 4.340 0.000 0.000 0.234 295 R C 1.622 177.828 176.300 -0.157 0.000 1.123 295 R CA 1.855 57.886 56.100 -0.116 0.000 0.975 295 R CB -0.163 30.061 30.300 -0.126 0.000 0.866 295 R HN 0.488 nan 8.270 nan 0.000 0.446 296 K N -1.328 118.940 120.400 -0.220 0.000 2.393 296 K HA 0.144 4.465 4.320 0.000 0.000 0.193 296 K C 0.625 176.966 176.600 -0.432 0.000 1.026 296 K CA 0.532 56.607 56.287 -0.352 0.000 1.064 296 K CB 0.849 33.069 32.500 -0.466 0.000 0.833 296 K HN 0.431 nan 8.250 nan 0.000 0.521 297 G N 1.211 109.863 108.800 -0.246 0.000 2.147 297 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 297 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 297 G C -0.538 174.310 174.900 -0.088 0.000 1.005 297 G CA -0.129 44.878 45.100 -0.155 0.000 0.713 297 G HN 0.173 nan 8.290 nan 0.000 0.515 298 Y N -0.023 120.309 120.300 0.053 0.000 2.316 298 Y HA 0.540 5.090 4.550 0.000 0.000 0.331 298 Y C 1.774 177.758 175.900 0.139 0.000 1.083 298 Y CA -0.773 57.409 58.100 0.135 0.000 1.206 298 Y CB 0.876 39.461 38.460 0.208 0.000 1.195 298 Y HN 0.121 nan 8.280 nan 0.000 0.497 299 R N 0.397 121.086 120.500 0.315 0.000 2.206 299 R HA 0.111 4.452 4.340 0.000 0.000 0.198 299 R C 0.119 176.531 176.300 0.187 0.000 0.986 299 R CA 0.892 57.112 56.100 0.200 0.000 1.029 299 R CB 0.379 30.763 30.300 0.141 0.000 0.966 299 R HN 0.737 nan 8.270 nan 0.000 0.487 300 T N -3.574 111.100 114.554 0.201 0.000 2.883 300 T HA 0.329 4.679 4.350 0.000 0.000 0.296 300 T C 0.873 175.607 174.700 0.056 0.000 1.117 300 T CA -0.845 61.323 62.100 0.114 0.000 1.006 300 T CB 1.604 70.503 68.868 0.052 0.000 1.191 300 T HN -0.123 nan 8.240 nan 0.000 0.508 301 L N 0.202 121.365 121.223 -0.100 0.000 2.141 301 L HA -0.013 4.327 4.340 0.000 0.000 0.209 301 L C 2.471 178.966 176.870 -0.625 0.000 1.094 301 L CA 1.309 55.866 54.840 -0.471 0.000 0.763 301 L CB -0.670 41.171 42.059 -0.364 0.000 0.908 301 L HN 0.721 nan 8.230 nan 0.000 0.437 302 E N 0.288 120.310 120.200 -0.297 0.000 2.265 302 E HA -0.197 4.153 4.350 0.000 0.000 0.196 302 E C 1.873 178.352 176.600 -0.201 0.000 0.996 302 E CA 0.738 57.004 56.400 -0.222 0.000 0.832 302 E CB -0.176 29.468 29.700 -0.094 0.000 0.756 302 E HN 0.462 nan 8.360 nan 0.000 0.491 303 E N -0.525 119.581 120.200 -0.156 0.000 2.268 303 E HA -0.127 4.224 4.350 0.000 0.000 0.195 303 E C 0.934 177.440 176.600 -0.157 0.000 0.995 303 E CA 1.058 57.433 56.400 -0.041 0.000 0.836 303 E CB -0.026 29.776 29.700 0.170 0.000 0.763 303 E HN 0.532 nan 8.360 nan 0.000 0.491 304 F N -1.461 118.220 119.950 -0.449 0.000 2.817 304 F HA 0.336 4.863 4.527 0.000 0.000 0.333 304 F C 0.544 176.134 175.800 -0.350 0.000 1.085 304 F CA -0.837 56.853 58.000 -0.516 0.000 1.170 304 F CB -0.059 38.383 39.000 -0.929 0.000 1.066 304 F HN -0.343 nan 8.300 nan 0.000 0.564 305 R N 1.965 122.074 120.500 -0.651 0.000 2.502 305 R HA 0.340 4.680 4.340 0.000 0.000 0.292 305 R C 1.333 177.427 176.300 -0.343 0.000 0.998 305 R CA 1.397 57.192 56.100 -0.509 0.000 1.056 305 R CB -0.091 29.948 30.300 -0.435 0.000 0.939 305 R HN 0.753 nan 8.270 nan 0.000 0.411 306 G N 4.152 112.667 108.800 -0.475 0.000 2.162 306 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 306 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 306 G C 0.564 175.377 174.900 -0.145 0.000 0.976 306 G CA 0.206 44.988 45.100 -0.530 0.000 0.655 306 G HN 0.616 nan 8.290 nan 0.000 0.533 307 R N -0.016 120.416 120.500 -0.114 0.000 2.391 307 R HA 0.277 4.617 4.340 0.000 0.000 0.249 307 R C 1.155 177.451 176.300 -0.007 0.000 0.957 307 R CA 0.108 56.197 56.100 -0.018 0.000 1.093 307 R CB -0.323 29.987 30.300 0.018 0.000 1.156 307 R HN 0.562 nan 8.270 nan 0.000 0.526 308 V N 2.389 122.273 119.914 -0.050 0.000 2.644 308 V HA -0.119 4.001 4.120 0.000 0.000 0.305 308 V C 0.224 176.324 176.094 0.009 0.000 1.053 308 V CA 0.471 62.753 62.300 -0.029 0.000 1.186 308 V CB 0.209 31.998 31.823 -0.057 0.000 0.895 308 V HN 0.226 nan 8.190 nan 0.000 0.490 309 K N 5.003 125.419 120.400 0.026 0.000 2.143 309 K HA 0.479 4.799 4.320 0.000 0.000 0.272 309 K C 0.161 176.777 176.600 0.026 0.000 1.001 309 K CA -0.237 56.070 56.287 0.033 0.000 0.915 309 K CB 1.317 33.844 32.500 0.045 0.000 1.047 309 K HN 0.882 nan 8.250 nan 0.000 0.458 310 T N -1.124 113.445 114.554 0.025 0.000 2.936 310 T HA 0.520 4.871 4.350 0.000 0.000 0.282 310 T C 0.322 175.035 174.700 0.023 0.000 1.003 310 T CA -0.927 61.186 62.100 0.022 0.000 1.005 310 T CB 0.698 69.577 68.868 0.018 0.000 1.097 310 T HN 0.344 nan 8.240 nan 0.000 0.532 311 I N 1.763 122.346 120.570 0.021 0.000 2.325 311 I HA 0.521 4.691 4.170 0.000 0.000 0.291 311 I C 1.213 177.340 176.117 0.017 0.000 1.019 311 I CA -0.657 60.655 61.300 0.020 0.000 1.302 311 I CB 0.556 38.567 38.000 0.020 0.000 1.401 311 I HN 1.005 nan 8.210 nan 0.000 0.485 312 E N 0.000 120.210 120.200 0.017 0.000 2.725 312 E HA 0.000 4.350 4.350 0.000 0.000 0.291 312 E CA 0.000 56.409 56.400 0.015 0.000 0.976 312 E CB 0.000 29.709 29.700 0.015 0.000 0.812 312 E HN 0.000 nan 8.360 nan 0.000 0.440