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 1y9u_1_A DATA FIRST_RESID 6 DATA SEQUENCE DEVSLYTTRE PKLIQPLLDA FAKDSGIKVN TVFVKDGLLE RVRAEGDKSP DATA SEQUENCE ADVLMTVDIG NLIDLVNGGV TQKIQSQTLD SVVPANLRGA EGSWYALSLR DATA SEQUENCE DRVLYVEKDL KLDSFRYGDL ADPKWKGKVc IRSGQHPYNT ALVAAMIAHD DATA SEQUENCE GAEATEKWLR GVKANLARKA AGGDRDVARD ILGGIcDIGL ANAYYVGHMK DATA SEQUENCE NAEPGTDARK WGDAIKVVRP TFAXXXXGGT HVNISGAAVA AHAPNKANAV DATA SEQUENCE KLLEYLVSEP AQTLYAQANY EYPVRAGVKL DAVVASFGPL KVDTLPVAEI DATA SEQUENCE AKYRKQASEL VDKVGFDN 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.315 176.300 0.025 0.000 2.045 6 D CA 0.000 54.007 54.000 0.011 0.000 0.868 6 D CB 0.000 40.810 40.800 0.016 0.000 0.688 7 E N -0.017 120.208 120.200 0.043 0.000 2.449 7 E HA 0.680 5.044 4.350 0.024 0.000 0.278 7 E C -1.617 175.032 176.600 0.082 0.000 0.992 7 E CA -0.976 55.462 56.400 0.064 0.000 0.807 7 E CB 2.990 32.723 29.700 0.056 0.000 1.350 7 E HN 0.121 nan 8.360 nan 0.000 0.462 8 V N 0.557 120.530 119.914 0.098 0.000 2.891 8 V HA 0.475 4.610 4.120 0.024 0.000 0.304 8 V C -1.676 174.476 176.094 0.097 0.000 1.171 8 V CA -0.370 61.986 62.300 0.094 0.000 0.943 8 V CB 2.460 34.349 31.823 0.111 0.000 1.037 8 V HN 0.796 nan 8.190 nan 0.000 0.427 9 S N 6.298 122.058 115.700 0.100 0.000 2.456 9 S HA 0.628 5.113 4.470 0.024 0.000 0.316 9 S C -0.750 173.958 174.600 0.180 0.000 1.089 9 S CA -0.325 57.968 58.200 0.156 0.000 1.101 9 S CB 1.235 64.561 63.200 0.210 0.000 0.995 9 S HN 0.715 nan 8.310 nan 0.000 0.468 10 L N 5.173 126.513 121.223 0.194 0.000 2.262 10 L HA 0.496 4.851 4.340 0.024 0.000 0.288 10 L C -1.623 175.439 176.870 0.320 0.000 1.035 10 L CA -0.333 54.626 54.840 0.198 0.000 0.820 10 L CB -0.041 42.090 42.059 0.120 0.000 1.204 10 L HN 0.507 nan 8.230 nan 0.000 0.424 11 Y N 3.424 123.758 120.300 0.058 0.000 2.350 11 Y HA 0.564 5.128 4.550 0.024 0.000 0.340 11 Y C 0.646 176.590 175.900 0.075 0.000 1.006 11 Y CA -0.593 57.543 58.100 0.060 0.000 1.166 11 Y CB 1.453 39.938 38.460 0.042 0.000 1.168 11 Y HN 0.612 nan 8.280 nan 0.000 0.502 12 T N 0.890 115.564 114.554 0.200 0.000 2.916 12 T HA 0.297 4.661 4.350 0.024 0.000 0.298 12 T C 0.679 175.497 174.700 0.197 0.000 1.031 12 T CA -0.279 61.937 62.100 0.194 0.000 0.993 12 T CB 0.886 69.874 68.868 0.199 0.000 1.045 12 T HN 0.695 nan 8.240 nan 0.000 0.454 13 T N 1.668 116.317 114.554 0.159 0.000 3.107 13 T HA 0.296 4.660 4.350 0.024 0.000 0.249 13 T C 0.644 175.513 174.700 0.282 0.000 1.096 13 T CA -0.202 61.980 62.100 0.138 0.000 1.012 13 T CB -0.046 68.859 68.868 0.063 0.000 0.977 13 T HN 0.508 nan 8.240 nan 0.000 0.527 14 R N 2.301 122.949 120.500 0.245 0.000 2.357 14 R HA 0.295 4.649 4.340 0.024 0.000 0.296 14 R C -0.322 176.050 176.300 0.119 0.000 1.052 14 R CA -0.696 55.503 56.100 0.166 0.000 0.988 14 R CB 0.622 30.968 30.300 0.077 0.000 1.025 14 R HN 0.333 nan 8.270 nan 0.000 0.469 15 E N 4.181 124.355 120.200 -0.043 0.000 2.480 15 E HA -0.036 4.328 4.350 0.024 0.000 0.258 15 E C -1.463 174.973 176.600 -0.275 0.000 0.984 15 E CA -1.701 54.474 56.400 -0.375 0.000 0.930 15 E CB 0.231 29.758 29.700 -0.288 0.000 0.936 15 E HN 0.356 nan 8.360 nan 0.000 0.466 16 P HA -0.176 nan 4.420 nan 0.000 0.220 16 P C 0.866 178.089 177.300 -0.127 0.000 1.144 16 P CA 1.158 64.162 63.100 -0.161 0.000 0.800 16 P CB 0.377 31.985 31.700 -0.154 0.000 0.772 17 K N -0.508 119.797 120.400 -0.158 0.000 2.288 17 K HA 0.058 4.392 4.320 0.024 0.000 0.201 17 K C 2.053 178.590 176.600 -0.105 0.000 1.048 17 K CA 0.543 56.763 56.287 -0.112 0.000 0.956 17 K CB -0.910 31.524 32.500 -0.109 0.000 0.746 17 K HN 0.294 nan 8.250 nan 0.000 0.461 18 L N 0.783 121.930 121.223 -0.128 0.000 2.265 18 L HA -0.061 4.293 4.340 0.024 0.000 0.215 18 L C 1.931 178.709 176.870 -0.153 0.000 1.117 18 L CA 0.998 55.742 54.840 -0.159 0.000 0.782 18 L CB -0.268 41.673 42.059 -0.197 0.000 0.914 18 L HN 0.161 nan 8.230 nan 0.000 0.441 19 I N -6.432 114.085 120.570 -0.089 0.000 4.439 19 I HA 0.105 4.289 4.170 0.024 0.000 0.331 19 I C 2.041 178.172 176.117 0.022 0.000 1.345 19 I CA -0.017 61.271 61.300 -0.020 0.000 1.193 19 I CB 0.151 38.167 38.000 0.027 0.000 1.221 19 I HN -0.064 nan 8.210 nan 0.000 0.429 20 Q N 2.766 122.564 119.800 -0.003 0.000 2.084 20 Q HA -0.008 4.346 4.340 0.024 0.000 0.202 20 Q C -0.642 175.379 176.000 0.035 0.000 0.978 20 Q CA 2.477 58.288 55.803 0.015 0.000 0.844 20 Q CB -1.284 27.449 28.738 -0.008 0.000 0.898 20 Q HN 0.344 nan 8.270 nan 0.000 0.426 21 P HA -0.159 nan 4.420 nan 0.000 0.215 21 P C 1.154 178.506 177.300 0.087 0.000 1.157 21 P CA 1.581 64.706 63.100 0.040 0.000 0.868 21 P CB -0.291 31.420 31.700 0.018 0.000 0.788 22 L N -3.511 117.783 121.223 0.119 0.000 2.156 22 L HA -0.030 4.324 4.340 0.024 0.000 0.208 22 L C 2.145 179.184 176.870 0.283 0.000 1.095 22 L CA 1.724 56.702 54.840 0.230 0.000 0.770 22 L CB -1.882 40.316 42.059 0.231 0.000 0.914 22 L HN -0.138 nan 8.230 nan 0.000 0.439 23 L N -0.091 121.242 121.223 0.184 0.000 2.093 23 L HA -0.114 4.240 4.340 0.024 0.000 0.208 23 L C 2.249 179.194 176.870 0.125 0.000 1.085 23 L CA 1.041 55.967 54.840 0.143 0.000 0.755 23 L CB -0.802 41.315 42.059 0.097 0.000 0.904 23 L HN 0.281 nan 8.230 nan 0.000 0.435 24 D N 0.360 120.816 120.400 0.092 0.000 2.144 24 D HA -0.135 4.520 4.640 0.024 0.000 0.200 24 D C 2.244 178.571 176.300 0.045 0.000 0.978 24 D CA 1.435 55.471 54.000 0.059 0.000 0.833 24 D CB -0.001 40.823 40.800 0.040 0.000 0.961 24 D HN 0.287 nan 8.370 nan 0.000 0.470 25 A N 0.369 123.231 122.820 0.071 0.000 1.902 25 A HA -0.162 4.173 4.320 0.024 0.000 0.217 25 A C 2.111 179.671 177.584 -0.040 0.000 1.181 25 A CA 0.985 53.052 52.037 0.050 0.000 0.623 25 A CB -1.009 18.070 19.000 0.132 0.000 0.818 25 A HN 0.270 nan 8.150 nan 0.000 0.443 26 F N 1.060 120.823 119.950 -0.311 0.000 2.095 26 F HA -0.098 4.443 4.527 0.024 0.000 0.298 26 F C 2.481 178.115 175.800 -0.277 0.000 1.104 26 F CA 1.401 59.058 58.000 -0.572 0.000 1.232 26 F CB -0.388 38.079 39.000 -0.888 0.000 0.987 26 F HN 0.247 nan 8.300 nan 0.000 0.475 27 A N 0.251 123.028 122.820 -0.072 0.000 1.902 27 A HA -0.222 4.113 4.320 0.024 0.000 0.217 27 A C 2.302 179.786 177.584 -0.166 0.000 1.181 27 A CA 1.856 53.824 52.037 -0.116 0.000 0.623 27 A CB -0.896 18.116 19.000 0.019 0.000 0.818 27 A HN 0.490 nan 8.150 nan 0.000 0.443 28 K N -0.587 119.746 120.400 -0.112 0.000 2.032 28 K HA -0.216 4.118 4.320 0.024 0.000 0.209 28 K C 1.330 177.850 176.600 -0.133 0.000 1.048 28 K CA 1.902 58.133 56.287 -0.093 0.000 0.927 28 K CB -0.207 32.261 32.500 -0.052 0.000 0.712 28 K HN 0.370 nan 8.250 nan 0.000 0.441 29 D N -0.320 119.974 120.400 -0.177 0.000 2.149 29 D HA -0.097 4.558 4.640 0.024 0.000 0.201 29 D C 2.002 178.159 176.300 -0.238 0.000 0.972 29 D CA 1.543 55.438 54.000 -0.175 0.000 0.835 29 D CB -0.016 40.693 40.800 -0.152 0.000 0.966 29 D HN 0.346 nan 8.370 nan 0.000 0.476 30 S N -1.015 114.444 115.700 -0.402 0.000 2.478 30 S HA 0.200 4.684 4.470 0.024 0.000 0.222 30 S C 1.873 176.303 174.600 -0.283 0.000 1.008 30 S CA 0.916 58.856 58.200 -0.434 0.000 0.928 30 S CB 0.332 63.017 63.200 -0.859 0.000 0.781 30 S HN 0.279 nan 8.310 nan 0.000 0.518 31 G N 1.141 109.799 108.800 -0.236 0.000 2.168 31 G HA2 -0.247 3.727 3.960 0.024 0.000 0.263 31 G HA3 -0.247 3.727 3.960 0.024 0.000 0.263 31 G C -0.003 174.823 174.900 -0.123 0.000 0.977 31 G CA 0.427 45.439 45.100 -0.146 0.000 0.659 31 G HN 0.619 nan 8.290 nan 0.000 0.533 32 I N 1.024 121.489 120.570 -0.175 0.000 2.325 32 I HA 0.251 4.436 4.170 0.024 0.000 0.291 32 I C 0.842 176.961 176.117 0.003 0.000 1.019 32 I CA -0.605 60.654 61.300 -0.067 0.000 1.302 32 I CB 1.338 39.318 38.000 -0.033 0.000 1.401 32 I HN 0.088 nan 8.210 nan 0.000 0.485 33 K N 6.240 126.657 120.400 0.030 0.000 2.416 33 K HA 0.274 4.608 4.320 0.024 0.000 0.283 33 K C -0.978 175.680 176.600 0.096 0.000 1.037 33 K CA -0.299 56.018 56.287 0.050 0.000 0.995 33 K CB 0.758 33.280 32.500 0.036 0.000 0.938 33 K HN 0.409 nan 8.250 nan 0.000 0.475 34 V N 5.281 125.260 119.914 0.109 0.000 2.370 34 V HA 0.149 4.284 4.120 0.024 0.000 0.279 34 V C -0.371 175.774 176.094 0.085 0.000 1.029 34 V CA -0.983 61.387 62.300 0.117 0.000 0.870 34 V CB 1.233 33.135 31.823 0.132 0.000 0.984 34 V HN 0.786 nan 8.190 nan 0.000 0.451 35 N N 3.088 121.841 118.700 0.088 0.000 2.439 35 N HA 0.287 5.041 4.740 0.024 0.000 0.249 35 N C -0.158 175.405 175.510 0.089 0.000 1.003 35 N CA -0.210 52.889 53.050 0.081 0.000 0.942 35 N CB 1.606 40.148 38.487 0.091 0.000 1.115 35 N HN 0.559 nan 8.380 nan 0.000 0.505 36 T N 1.507 116.102 114.554 0.068 0.000 2.733 36 T HA 0.285 4.649 4.350 0.024 0.000 0.294 36 T C 0.302 175.030 174.700 0.047 0.000 0.956 36 T CA -0.389 61.752 62.100 0.069 0.000 0.987 36 T CB 0.813 69.714 68.868 0.055 0.000 0.920 36 T HN 0.054 nan 8.240 nan 0.000 0.470 37 V N 5.396 125.323 119.914 0.022 0.000 2.326 37 V HA 0.342 4.476 4.120 0.024 0.000 0.281 37 V C -0.383 175.693 176.094 -0.030 0.000 1.015 37 V CA -1.012 61.222 62.300 -0.109 0.000 0.823 37 V CB 0.453 31.992 31.823 -0.474 0.000 1.009 37 V HN 0.797 nan 8.190 nan 0.000 0.436 38 F N 6.472 126.354 119.950 -0.114 0.000 2.445 38 F HA 0.521 5.062 4.527 0.023 0.000 0.359 38 F C 0.040 175.788 175.800 -0.087 0.000 1.101 38 F CA -0.542 57.416 58.000 -0.070 0.000 1.177 38 F CB 1.091 40.066 39.000 -0.043 0.000 1.110 38 F HN 0.244 nan 8.300 nan 0.000 0.522 39 V N 8.831 128.456 119.914 -0.481 0.000 2.289 39 V HA 0.117 4.251 4.120 0.024 0.000 0.272 39 V C 0.919 176.633 176.094 -0.633 0.000 1.026 39 V CA -0.835 61.176 62.300 -0.481 0.000 0.807 39 V CB 0.730 32.434 31.823 -0.199 0.000 1.044 39 V HN 0.813 nan 8.190 nan 0.000 0.443 40 K N 1.767 121.624 120.400 -0.905 0.000 2.044 40 K HA -0.084 4.250 4.320 0.024 0.000 0.210 40 K C 0.207 176.661 176.600 -0.244 0.000 1.049 40 K CA 1.387 57.293 56.287 -0.635 0.000 0.927 40 K CB 0.392 32.638 32.500 -0.423 0.000 0.713 40 K HN 0.554 nan 8.250 nan 0.000 0.443 41 D N -2.076 118.210 120.400 -0.190 0.000 2.615 41 D HA 0.300 4.954 4.640 0.024 0.000 0.267 41 D C -0.547 175.705 176.300 -0.080 0.000 1.236 41 D CA 0.380 54.321 54.000 -0.099 0.000 0.839 41 D CB 1.969 42.730 40.800 -0.065 0.000 1.380 41 D HN 0.265 nan 8.370 nan 0.000 0.433 42 G N 1.070 109.842 108.800 -0.046 0.000 2.225 42 G HA2 -0.268 3.707 3.960 0.024 0.000 0.264 42 G HA3 -0.268 3.707 3.960 0.024 0.000 0.264 42 G C 0.874 175.767 174.900 -0.012 0.000 1.060 42 G CA 0.675 45.759 45.100 -0.028 0.000 0.833 42 G HN 0.370 nan 8.290 nan 0.000 0.498 43 L N -0.079 121.143 121.223 -0.003 0.000 2.017 43 L HA 0.104 4.459 4.340 0.024 0.000 0.208 43 L C 2.620 179.521 176.870 0.050 0.000 1.073 43 L CA 2.833 57.696 54.840 0.038 0.000 0.745 43 L CB -0.531 41.558 42.059 0.049 0.000 0.894 43 L HN 0.538 nan 8.230 nan 0.000 0.432 44 L N -0.242 120.997 121.223 0.026 0.000 2.013 44 L HA -0.246 4.108 4.340 0.024 0.000 0.212 44 L C 2.311 179.196 176.870 0.026 0.000 1.073 44 L CA 2.011 56.864 54.840 0.022 0.000 0.753 44 L CB -0.842 41.221 42.059 0.006 0.000 0.890 44 L HN 0.351 nan 8.230 nan 0.000 0.432 45 E N -0.667 119.544 120.200 0.019 0.000 2.072 45 E HA -0.168 4.196 4.350 0.024 0.000 0.191 45 E C 2.363 178.982 176.600 0.031 0.000 0.985 45 E CA 1.153 57.563 56.400 0.018 0.000 0.801 45 E CB -0.291 29.413 29.700 0.006 0.000 0.750 45 E HN 0.422 nan 8.360 nan 0.000 0.452 46 R N 0.332 120.858 120.500 0.044 0.000 2.081 46 R HA -0.113 4.242 4.340 0.024 0.000 0.235 46 R C 1.972 178.335 176.300 0.104 0.000 1.131 46 R CA 1.326 57.469 56.100 0.071 0.000 0.960 46 R CB -0.176 30.174 30.300 0.084 0.000 0.856 46 R HN 0.098 nan 8.270 nan 0.000 0.436 47 V N 0.979 120.955 119.914 0.103 0.000 2.358 47 V HA -0.181 3.953 4.120 0.024 0.000 0.246 47 V C 2.521 178.646 176.094 0.051 0.000 1.047 47 V CA 1.653 63.994 62.300 0.068 0.000 1.035 47 V CB -0.575 31.259 31.823 0.018 0.000 0.658 47 V HN 0.358 nan 8.190 nan 0.000 0.452 48 R N 0.021 120.548 120.500 0.046 0.000 2.091 48 R HA -0.158 4.197 4.340 0.024 0.000 0.238 48 R C 2.355 178.674 176.300 0.032 0.000 1.136 48 R CA 1.616 57.741 56.100 0.041 0.000 0.959 48 R CB -0.535 29.783 30.300 0.030 0.000 0.856 48 R HN 0.541 nan 8.270 nan 0.000 0.437 49 A N 0.837 123.676 122.820 0.032 0.000 2.014 49 A HA -0.131 4.203 4.320 0.024 0.000 0.218 49 A C 1.701 179.300 177.584 0.025 0.000 1.163 49 A CA 1.071 53.123 52.037 0.025 0.000 0.652 49 A CB -0.150 18.864 19.000 0.025 0.000 0.808 49 A HN 0.329 nan 8.150 nan 0.000 0.449 50 E N -0.842 119.381 120.200 0.039 0.000 2.358 50 E HA 0.258 4.622 4.350 0.024 0.000 0.195 50 E C 1.351 177.953 176.600 0.003 0.000 1.010 50 E CA 0.157 56.579 56.400 0.036 0.000 0.856 50 E CB -0.174 29.570 29.700 0.073 0.000 0.795 50 E HN 0.682 nan 8.360 nan 0.000 0.504 51 G N 1.821 110.618 108.800 -0.005 0.000 2.569 51 G HA2 -0.364 3.610 3.960 0.024 0.000 0.259 51 G HA3 -0.364 3.610 3.960 0.024 0.000 0.259 51 G C 0.222 175.024 174.900 -0.163 0.000 1.263 51 G CA 0.208 45.273 45.100 -0.057 0.000 0.928 51 G HN 0.207 nan 8.290 nan 0.000 0.572 52 D N 0.442 120.651 120.400 -0.318 0.000 2.219 52 D HA 0.024 4.678 4.640 0.024 0.000 0.205 52 D C 2.161 178.282 176.300 -0.298 0.000 0.970 52 D CA 1.227 54.847 54.000 -0.632 0.000 0.851 52 D CB 0.050 40.576 40.800 -0.457 0.000 0.943 52 D HN 0.270 nan 8.370 nan 0.000 0.488 53 K N 0.301 120.619 120.400 -0.137 0.000 2.437 53 K HA 0.137 4.472 4.320 0.024 0.000 0.205 53 K C 0.192 176.784 176.600 -0.013 0.000 1.026 53 K CA -0.133 56.123 56.287 -0.053 0.000 1.153 53 K CB 0.254 32.734 32.500 -0.034 0.000 0.863 53 K HN -0.080 nan 8.250 nan 0.000 0.502 54 S N 2.643 118.335 115.700 -0.013 0.000 2.563 54 S HA 0.027 4.511 4.470 0.024 0.000 0.294 54 S C -1.602 172.995 174.600 -0.004 0.000 1.279 54 S CA -0.891 57.312 58.200 0.006 0.000 1.069 54 S CB 0.653 63.842 63.200 -0.017 0.000 0.828 54 S HN 0.017 nan 8.310 nan 0.000 0.497 55 P HA 0.120 nan 4.420 nan 0.000 0.230 55 P C 0.025 177.300 177.300 -0.042 0.000 1.158 55 P CA 0.377 63.505 63.100 0.047 0.000 0.769 55 P CB -0.153 31.634 31.700 0.145 0.000 0.807 56 A N 0.590 123.218 122.820 -0.320 0.000 2.546 56 A HA 0.009 4.343 4.320 0.024 0.000 0.243 56 A C 1.057 178.502 177.584 -0.230 0.000 1.063 56 A CA 0.505 52.172 52.037 -0.615 0.000 0.757 56 A CB -0.055 18.221 19.000 -1.206 0.000 0.991 56 A HN 0.019 nan 8.150 nan 0.000 0.503 57 D N 0.922 121.252 120.400 -0.116 0.000 2.615 57 D HA 0.160 4.814 4.640 0.024 0.000 0.259 57 D C -0.066 176.214 176.300 -0.033 0.000 0.999 57 D CA 1.111 55.086 54.000 -0.042 0.000 0.938 57 D CB 0.433 41.237 40.800 0.008 0.000 1.121 57 D HN 0.298 nan 8.370 nan 0.000 0.487 58 V N 2.115 122.023 119.914 -0.010 0.000 2.588 58 V HA 0.370 4.504 4.120 0.024 0.000 0.304 58 V C -0.391 175.732 176.094 0.047 0.000 1.042 58 V CA -0.698 61.613 62.300 0.018 0.000 0.877 58 V CB 2.585 34.422 31.823 0.023 0.000 0.996 58 V HN -0.008 nan 8.190 nan 0.000 0.425 59 L N 5.219 126.475 121.223 0.056 0.000 2.296 59 L HA 0.684 5.038 4.340 0.024 0.000 0.286 59 L C -0.371 176.566 176.870 0.112 0.000 1.023 59 L CA -0.238 54.656 54.840 0.089 0.000 0.812 59 L CB 1.562 43.656 42.059 0.059 0.000 1.223 59 L HN 0.626 nan 8.230 nan 0.000 0.421 60 M N 3.543 123.224 119.600 0.135 0.000 2.326 60 M HA 0.596 5.090 4.480 0.024 0.000 0.306 60 M C -0.926 175.455 176.300 0.135 0.000 1.054 60 M CA 0.122 55.507 55.300 0.142 0.000 0.922 60 M CB 2.244 34.941 32.600 0.162 0.000 1.632 60 M HN 0.673 nan 8.290 nan 0.000 0.436 61 T N 2.533 117.162 114.554 0.124 0.000 2.671 61 T HA 0.726 5.090 4.350 0.024 0.000 0.300 61 T C -1.822 172.941 174.700 0.105 0.000 1.238 61 T CA -0.461 61.700 62.100 0.103 0.000 1.020 61 T CB 1.702 70.610 68.868 0.067 0.000 1.503 61 T HN 0.509 nan 8.240 nan 0.000 0.497 62 V N 2.271 122.237 119.914 0.088 0.000 2.769 62 V HA 0.695 4.829 4.120 0.024 0.000 0.312 62 V C -0.727 175.409 176.094 0.070 0.000 1.061 62 V CA -0.320 62.038 62.300 0.096 0.000 0.931 62 V CB 1.609 33.499 31.823 0.112 0.000 1.010 62 V HN 1.101 nan 8.190 nan 0.000 0.433 63 D N 1.724 122.167 120.400 0.071 0.000 8.719 63 D HA -0.139 4.515 4.640 0.024 0.000 0.263 63 D C 0.283 176.553 176.300 -0.051 0.000 2.428 63 D CA 0.092 54.118 54.000 0.044 0.000 2.301 63 D CB 0.149 40.982 40.800 0.054 0.000 0.911 63 D HN 0.530 nan 8.370 nan 0.000 0.614 64 I N 4.415 124.927 120.570 -0.097 0.000 2.248 64 I HA -0.098 4.086 4.170 0.024 0.000 0.248 64 I C 2.345 178.307 176.117 -0.258 0.000 1.107 64 I CA 2.881 64.023 61.300 -0.263 0.000 1.373 64 I CB -0.453 37.394 38.000 -0.256 0.000 1.055 64 I HN 0.574 nan 8.210 nan 0.000 0.418 65 G N -0.142 108.576 108.800 -0.137 0.000 2.440 65 G HA2 -0.330 3.644 3.960 0.024 0.000 0.218 65 G HA3 -0.330 3.644 3.960 0.024 0.000 0.218 65 G C 1.532 176.362 174.900 -0.117 0.000 1.154 65 G CA 1.194 46.225 45.100 -0.115 0.000 0.767 65 G HN 0.557 nan 8.290 nan 0.000 0.552 66 N N -0.139 118.506 118.700 -0.092 0.000 2.188 66 N HA 0.022 4.776 4.740 0.024 0.000 0.184 66 N C 2.198 177.649 175.510 -0.098 0.000 1.018 66 N CA 0.468 53.475 53.050 -0.071 0.000 0.858 66 N CB -0.126 38.341 38.487 -0.033 0.000 0.989 66 N HN 0.235 nan 8.380 nan 0.000 0.426 67 L N 0.916 122.040 121.223 -0.165 0.000 2.027 67 L HA -0.117 4.237 4.340 0.024 0.000 0.206 67 L C 2.110 178.823 176.870 -0.262 0.000 1.074 67 L CA 0.865 55.575 54.840 -0.217 0.000 0.745 67 L CB -0.300 41.533 42.059 -0.376 0.000 0.898 67 L HN 0.259 nan 8.230 nan 0.000 0.433 68 I N -0.272 120.090 120.570 -0.348 0.000 2.361 68 I HA -0.278 3.907 4.170 0.024 0.000 0.251 68 I C 1.945 177.992 176.117 -0.117 0.000 1.133 68 I CA 1.232 62.382 61.300 -0.250 0.000 1.413 68 I CB -0.728 37.127 38.000 -0.243 0.000 1.073 68 I HN 0.308 nan 8.210 nan 0.000 0.424 69 D N 1.153 121.492 120.400 -0.102 0.000 2.144 69 D HA -0.129 4.526 4.640 0.024 0.000 0.199 69 D C 2.386 178.663 176.300 -0.037 0.000 0.984 69 D CA 1.041 55.006 54.000 -0.059 0.000 0.834 69 D CB -0.218 40.551 40.800 -0.051 0.000 0.955 69 D HN 0.292 nan 8.370 nan 0.000 0.465 70 L N 0.014 121.216 121.223 -0.036 0.000 2.046 70 L HA -0.138 4.217 4.340 0.024 0.000 0.208 70 L C 2.485 179.356 176.870 0.002 0.000 1.077 70 L CA 0.605 55.439 54.840 -0.009 0.000 0.747 70 L CB -0.410 41.652 42.059 0.004 0.000 0.896 70 L HN -0.040 nan 8.230 nan 0.000 0.432 71 V N 0.198 120.116 119.914 0.007 0.000 2.270 71 V HA -0.282 3.853 4.120 0.024 0.000 0.245 71 V C 1.971 178.075 176.094 0.015 0.000 1.043 71 V CA 2.248 64.569 62.300 0.035 0.000 1.014 71 V CB -0.772 31.107 31.823 0.094 0.000 0.645 71 V HN 0.506 nan 8.190 nan 0.000 0.447 72 N N 0.347 119.047 118.700 -0.000 0.000 2.309 72 N HA -0.100 4.654 4.740 0.024 0.000 0.182 72 N C 1.719 177.226 175.510 -0.005 0.000 1.018 72 N CA 0.955 54.002 53.050 -0.005 0.000 0.876 72 N CB -0.250 38.226 38.487 -0.018 0.000 0.972 72 N HN 0.541 nan 8.380 nan 0.000 0.434 73 G N -0.287 108.510 108.800 -0.005 0.000 2.920 73 G HA2 0.184 4.159 3.960 0.024 0.000 0.208 73 G HA3 0.184 4.159 3.960 0.024 0.000 0.208 73 G C 0.945 175.848 174.900 0.006 0.000 1.159 73 G CA 0.399 45.498 45.100 -0.001 0.000 0.784 73 G HN 0.374 nan 8.290 nan 0.000 0.535 74 G N -0.758 108.044 108.800 0.003 0.000 2.136 74 G HA2 -0.201 3.774 3.960 0.024 0.000 0.242 74 G HA3 -0.201 3.774 3.960 0.024 0.000 0.242 74 G C 0.891 175.785 174.900 -0.010 0.000 0.989 74 G CA 0.764 45.864 45.100 -0.000 0.000 0.682 74 G HN 1.434 nan 8.290 nan 0.000 0.522 75 V N -1.693 118.215 119.914 -0.009 0.000 3.376 75 V HA 0.631 4.765 4.120 0.024 0.000 0.313 75 V C 0.808 176.878 176.094 -0.039 0.000 1.393 75 V CA 1.018 63.308 62.300 -0.016 0.000 1.125 75 V CB -0.181 31.645 31.823 0.005 0.000 1.037 75 V HN 1.181 nan 8.190 nan 0.000 0.440 76 T N -0.923 113.610 114.554 -0.036 0.000 2.926 76 T HA 0.756 5.120 4.350 0.024 0.000 0.289 76 T C -0.619 174.049 174.700 -0.053 0.000 1.054 76 T CA -0.538 61.547 62.100 -0.026 0.000 1.015 76 T CB 2.367 71.253 68.868 0.030 0.000 1.167 76 T HN 0.725 nan 8.240 nan 0.000 0.526 77 Q N 0.091 119.869 119.800 -0.037 0.000 2.451 77 Q HA 0.562 4.916 4.340 0.024 0.000 0.281 77 Q C -1.276 174.722 176.000 -0.003 0.000 1.099 77 Q CA -1.261 54.519 55.803 -0.038 0.000 0.806 77 Q CB 2.000 30.700 28.738 -0.062 0.000 1.419 77 Q HN 0.577 nan 8.270 nan 0.000 0.427 78 K N 1.640 122.035 120.400 -0.008 0.000 2.326 78 K HA 0.407 4.742 4.320 0.024 0.000 0.275 78 K C -0.122 176.488 176.600 0.016 0.000 1.018 78 K CA -0.071 56.215 56.287 -0.002 0.000 0.962 78 K CB 0.482 32.972 32.500 -0.017 0.000 0.953 78 K HN 0.615 nan 8.250 nan 0.000 0.475 79 I N -1.216 119.381 120.570 0.045 0.000 2.934 79 I HA 0.383 4.567 4.170 0.024 0.000 0.306 79 I C -1.380 174.772 176.117 0.059 0.000 1.110 79 I CA -1.284 60.047 61.300 0.052 0.000 1.019 79 I CB 2.248 40.288 38.000 0.067 0.000 1.227 79 I HN 0.301 nan 8.210 nan 0.000 0.434 80 Q N 2.507 122.329 119.800 0.036 0.000 2.333 80 Q HA 0.673 5.027 4.340 0.024 0.000 0.268 80 Q C -0.935 175.076 176.000 0.018 0.000 1.007 80 Q CA -0.443 55.377 55.803 0.029 0.000 0.810 80 Q CB 1.987 30.732 28.738 0.012 0.000 1.264 80 Q HN 0.684 nan 8.270 nan 0.000 0.452 81 S N 1.657 117.369 115.700 0.020 0.000 2.653 81 S HA 0.098 4.582 4.470 0.024 0.000 0.268 81 S C 0.022 174.614 174.600 -0.014 0.000 1.153 81 S CA -0.498 57.692 58.200 -0.017 0.000 1.036 81 S CB 1.022 64.175 63.200 -0.078 0.000 1.103 81 S HN 0.686 nan 8.310 nan 0.000 0.466 82 Q N 3.240 123.032 119.800 -0.013 0.000 2.170 82 Q HA -0.093 4.261 4.340 0.024 0.000 0.203 82 Q C 1.157 177.142 176.000 -0.024 0.000 0.976 82 Q CA 2.381 58.178 55.803 -0.011 0.000 0.858 82 Q CB -0.495 28.238 28.738 -0.008 0.000 0.907 82 Q HN 0.839 nan 8.270 nan 0.000 0.433 83 T N 1.571 116.101 114.554 -0.041 0.000 2.674 83 T HA -0.095 4.270 4.350 0.024 0.000 0.265 83 T C 2.014 176.662 174.700 -0.088 0.000 1.039 83 T CA 1.360 63.427 62.100 -0.055 0.000 1.150 83 T CB -0.202 68.633 68.868 -0.056 0.000 0.864 83 T HN 0.228 nan 8.240 nan 0.000 0.427 84 L N 0.704 121.837 121.223 -0.151 0.000 2.056 84 L HA -0.077 4.277 4.340 0.024 0.000 0.207 84 L C 2.447 179.289 176.870 -0.047 0.000 1.078 84 L CA 1.125 55.814 54.840 -0.252 0.000 0.749 84 L CB -0.447 41.179 42.059 -0.721 0.000 0.901 84 L HN 0.128 nan 8.230 nan 0.000 0.433 85 D N -0.692 119.727 120.400 0.031 0.000 2.178 85 D HA -0.135 4.519 4.640 0.024 0.000 0.202 85 D C 2.361 178.679 176.300 0.029 0.000 0.974 85 D CA 1.557 55.603 54.000 0.076 0.000 0.841 85 D CB -0.037 40.795 40.800 0.052 0.000 0.953 85 D HN 0.326 nan 8.370 nan 0.000 0.478 86 S N -0.659 115.044 115.700 0.005 0.000 2.496 86 S HA 0.001 4.485 4.470 0.024 0.000 0.224 86 S C 1.963 176.563 174.600 0.000 0.000 0.996 86 S CA 0.201 58.402 58.200 0.001 0.000 0.927 86 S CB 0.003 63.200 63.200 -0.005 0.000 0.774 86 S HN 0.054 nan 8.310 nan 0.000 0.524 87 V N 1.149 121.059 119.914 -0.007 0.000 2.492 87 V HA 0.184 4.318 4.120 0.024 0.000 0.241 87 V C 0.941 177.044 176.094 0.015 0.000 1.041 87 V CA 0.527 62.821 62.300 -0.009 0.000 1.057 87 V CB -0.086 31.713 31.823 -0.040 0.000 0.711 87 V HN 0.398 nan 8.190 nan 0.000 0.468 88 V N 2.828 122.763 119.914 0.035 0.000 2.432 88 V HA 0.267 4.401 4.120 0.024 0.000 0.271 88 V C -2.260 173.863 176.094 0.048 0.000 1.046 88 V CA -1.718 60.623 62.300 0.068 0.000 0.945 88 V CB 0.734 32.648 31.823 0.152 0.000 0.992 88 V HN 0.330 nan 8.190 nan 0.000 0.471 89 P HA 0.055 nan 4.420 nan 0.000 0.267 89 P C 0.684 177.983 177.300 -0.001 0.000 1.200 89 P CA 0.165 63.281 63.100 0.026 0.000 0.772 89 P CB 0.713 32.436 31.700 0.039 0.000 0.855 90 A N 3.766 126.576 122.820 -0.017 0.000 1.940 90 A HA -0.226 4.108 4.320 0.024 0.000 0.219 90 A C 1.750 179.297 177.584 -0.060 0.000 1.176 90 A CA 1.924 53.927 52.037 -0.056 0.000 0.631 90 A CB -1.274 17.701 19.000 -0.042 0.000 0.814 90 A HN 0.731 nan 8.150 nan 0.000 0.446 91 N N 0.162 118.859 118.700 -0.006 0.000 2.550 91 N HA -0.043 4.712 4.740 0.024 0.000 0.186 91 N C 0.816 176.375 175.510 0.083 0.000 1.110 91 N CA 0.933 54.001 53.050 0.031 0.000 0.912 91 N CB -0.321 38.193 38.487 0.046 0.000 0.968 91 N HN 0.507 nan 8.380 nan 0.000 0.448 92 L N 0.087 121.343 121.223 0.056 0.000 3.066 92 L HA 0.327 4.681 4.340 0.024 0.000 0.265 92 L C 0.143 177.010 176.870 -0.005 0.000 1.232 92 L CA -0.437 54.496 54.840 0.154 0.000 1.031 92 L CB 0.064 42.207 42.059 0.141 0.000 1.379 92 L HN 0.166 nan 8.230 nan 0.000 0.563 93 R N -1.401 118.832 120.500 -0.446 0.000 2.774 93 R HA 0.721 5.075 4.340 0.024 0.000 0.272 93 R C -0.300 175.044 176.300 -1.594 0.000 1.000 93 R CA -0.795 54.595 56.100 -1.185 0.000 0.906 93 R CB 1.022 30.865 30.300 -0.761 0.000 1.227 93 R HN -0.079 nan 8.270 nan 0.000 0.468 94 G N 0.307 107.709 108.800 -2.330 0.000 2.476 94 G HA2 0.479 4.454 3.960 0.024 0.000 0.269 94 G HA3 0.479 4.454 3.960 0.024 0.000 0.269 94 G C -0.134 174.322 174.900 -0.741 0.000 1.195 94 G CA -0.523 43.705 45.100 -1.454 0.000 0.843 94 G HN 0.775 nan 8.290 nan 0.000 0.545 95 A N 0.767 123.357 122.820 -0.382 0.000 2.520 95 A HA 0.392 4.726 4.320 0.024 0.000 0.235 95 A C 0.900 178.350 177.584 -0.223 0.000 1.065 95 A CA 0.752 52.643 52.037 -0.243 0.000 0.764 95 A CB -0.255 18.666 19.000 -0.132 0.000 1.002 95 A HN 1.083 nan 8.150 nan 0.000 0.502 96 E N 0.127 120.229 120.200 -0.163 0.000 2.586 96 E HA -0.242 4.122 4.350 0.024 0.000 0.259 96 E C 0.814 177.347 176.600 -0.111 0.000 1.107 96 E CA 0.884 57.221 56.400 -0.105 0.000 0.754 96 E CB -2.254 27.404 29.700 -0.071 0.000 1.335 96 E HN 2.307 nan 8.360 nan 0.000 0.411 97 G N 0.204 108.882 108.800 -0.203 0.000 2.273 97 G HA2 -0.395 3.579 3.960 0.024 0.000 0.280 97 G HA3 -0.395 3.579 3.960 0.024 0.000 0.280 97 G C 0.835 175.635 174.900 -0.166 0.000 1.047 97 G CA 0.954 45.957 45.100 -0.161 0.000 0.869 97 G HN 0.790 nan 8.290 nan 0.000 0.502 98 S N -1.304 114.212 115.700 -0.308 0.000 2.414 98 S HA 0.286 4.771 4.470 0.024 0.000 0.227 98 S C 0.992 175.591 174.600 -0.001 0.000 1.022 98 S CA 1.046 59.173 58.200 -0.123 0.000 0.958 98 S CB -0.129 63.038 63.200 -0.055 0.000 0.797 98 S HN 1.599 nan 8.310 nan 0.000 0.493 99 W N -1.752 119.399 121.300 -0.249 0.000 3.146 99 W HA 0.662 5.337 4.660 0.024 0.000 0.319 99 W C -2.496 173.803 176.519 -0.368 0.000 1.258 99 W CA -1.495 55.762 57.345 -0.146 0.000 1.189 99 W CB 0.318 29.735 29.460 -0.073 0.000 1.412 99 W HN -0.052 nan 8.180 nan 0.000 0.567 100 Y N 1.156 121.628 120.300 0.285 0.000 2.433 100 Y HA 0.547 5.112 4.550 0.024 0.000 0.337 100 Y C 0.580 176.641 175.900 0.268 0.000 1.026 100 Y CA -0.898 57.278 58.100 0.126 0.000 1.037 100 Y CB 2.146 40.607 38.460 0.001 0.000 1.245 100 Y HN 0.644 nan 8.280 nan 0.000 0.443 101 A N 3.352 126.418 122.820 0.411 0.000 2.462 101 A HA 0.406 4.740 4.320 0.024 0.000 0.243 101 A C 0.266 177.940 177.584 0.150 0.000 1.076 101 A CA 0.146 52.355 52.037 0.286 0.000 0.773 101 A CB 0.289 19.445 19.000 0.260 0.000 1.010 101 A HN 1.004 nan 8.150 nan 0.000 0.493 102 L N 1.246 122.512 121.223 0.071 0.000 2.717 102 L HA 0.191 4.545 4.340 0.024 0.000 0.239 102 L C 0.778 177.621 176.870 -0.046 0.000 1.086 102 L CA 0.797 55.558 54.840 -0.132 0.000 0.897 102 L CB 0.174 41.984 42.059 -0.415 0.000 1.214 102 L HN 0.865 nan 8.230 nan 0.000 0.508 103 S N -0.441 115.352 115.700 0.155 0.000 2.588 103 S HA 0.646 5.131 4.470 0.024 0.000 0.269 103 S C -1.118 173.618 174.600 0.225 0.000 1.157 103 S CA -0.854 57.490 58.200 0.240 0.000 0.824 103 S CB 1.745 65.175 63.200 0.384 0.000 1.126 103 S HN 0.005 nan 8.310 nan 0.000 0.464 104 L N 0.931 122.302 121.223 0.247 0.000 2.329 104 L HA 0.653 5.007 4.340 0.024 0.000 0.279 104 L C -0.038 176.977 176.870 0.243 0.000 1.014 104 L CA -0.818 54.143 54.840 0.203 0.000 0.814 104 L CB 1.712 43.868 42.059 0.160 0.000 1.257 104 L HN 0.690 nan 8.230 nan 0.000 0.424 105 R N 1.956 122.573 120.500 0.195 0.000 2.402 105 R HA 0.197 4.551 4.340 0.024 0.000 0.290 105 R C -1.147 175.125 176.300 -0.046 0.000 1.321 105 R CA -0.684 55.570 56.100 0.258 0.000 1.283 105 R CB 0.688 31.284 30.300 0.493 0.000 1.111 105 R HN 0.588 nan 8.270 nan 0.000 0.578 106 D N 1.870 122.186 120.400 -0.140 0.000 2.304 106 D HA 0.045 4.700 4.640 0.024 0.000 0.250 106 D C -0.305 175.863 176.300 -0.220 0.000 1.107 106 D CA -0.524 53.392 54.000 -0.140 0.000 0.885 106 D CB 1.463 42.213 40.800 -0.082 0.000 1.192 106 D HN 0.163 nan 8.370 nan 0.000 0.436 107 R N 1.780 122.259 120.500 -0.035 0.000 2.215 107 R HA 0.436 4.790 4.340 0.024 0.000 0.336 107 R C -0.242 176.102 176.300 0.074 0.000 0.996 107 R CA -0.662 55.434 56.100 -0.007 0.000 0.847 107 R CB 0.736 31.116 30.300 0.133 0.000 1.127 107 R HN 0.492 nan 8.270 nan 0.000 0.465 108 V N 1.780 121.672 119.914 -0.037 0.000 3.182 108 V HA 0.644 4.778 4.120 0.024 0.000 0.311 108 V C -1.194 174.836 176.094 -0.106 0.000 1.221 108 V CA -1.231 61.031 62.300 -0.063 0.000 1.060 108 V CB 1.614 33.364 31.823 -0.121 0.000 1.164 108 V HN 0.564 nan 8.190 nan 0.000 0.466 109 L N 1.678 122.803 121.223 -0.163 0.000 2.280 109 L HA 0.572 4.927 4.340 0.024 0.000 0.287 109 L C -1.006 175.817 176.870 -0.078 0.000 1.023 109 L CA -0.274 54.420 54.840 -0.243 0.000 0.819 109 L CB 0.784 42.544 42.059 -0.498 0.000 1.212 109 L HN 0.665 nan 8.230 nan 0.000 0.420 110 Y N 4.539 124.689 120.300 -0.250 0.000 2.319 110 Y HA 0.484 5.047 4.550 0.022 0.000 0.328 110 Y C 0.177 175.934 175.900 -0.238 0.000 1.133 110 Y CA -0.900 57.073 58.100 -0.212 0.000 1.265 110 Y CB 1.086 39.457 38.460 -0.148 0.000 1.218 110 Y HN 0.241 nan 8.280 nan 0.000 0.508 111 V N 3.136 123.016 119.914 -0.055 0.000 2.709 111 V HA 0.178 4.312 4.120 0.024 0.000 0.308 111 V C 0.001 176.058 176.094 -0.061 0.000 1.062 111 V CA -1.523 60.712 62.300 -0.109 0.000 0.901 111 V CB 2.038 33.777 31.823 -0.140 0.000 1.003 111 V HN 0.594 nan 8.190 nan 0.000 0.425 112 E N 3.755 123.928 120.200 -0.044 0.000 2.568 112 E HA -0.072 4.292 4.350 0.024 0.000 0.262 112 E C 1.171 177.762 176.600 -0.014 0.000 0.961 112 E CA 0.183 56.570 56.400 -0.021 0.000 0.945 112 E CB 0.831 30.530 29.700 -0.002 0.000 0.924 112 E HN 0.808 nan 8.360 nan 0.000 0.467 113 K N 3.762 124.156 120.400 -0.010 0.000 2.211 113 K HA -0.161 4.173 4.320 0.024 0.000 0.204 113 K C 0.309 176.912 176.600 0.004 0.000 1.047 113 K CA 1.543 57.826 56.287 -0.006 0.000 0.935 113 K CB 0.238 32.738 32.500 -0.000 0.000 0.728 113 K HN 0.266 nan 8.250 nan 0.000 0.452 114 D N 0.605 121.011 120.400 0.010 0.000 2.395 114 D HA 0.085 4.739 4.640 0.024 0.000 0.213 114 D C -0.148 176.167 176.300 0.026 0.000 1.110 114 D CA -0.278 53.732 54.000 0.017 0.000 0.835 114 D CB 0.211 41.021 40.800 0.016 0.000 0.965 114 D HN 0.073 nan 8.370 nan 0.000 0.505 115 L N 1.343 122.585 121.223 0.031 0.000 2.453 115 L HA 0.037 4.392 4.340 0.024 0.000 0.272 115 L C 0.354 177.259 176.870 0.059 0.000 1.182 115 L CA 0.156 55.031 54.840 0.057 0.000 0.858 115 L CB 0.553 42.656 42.059 0.073 0.000 1.120 115 L HN -0.379 nan 8.230 nan 0.000 0.474 116 K N 4.560 125.003 120.400 0.071 0.000 2.220 116 K HA 0.469 4.803 4.320 0.024 0.000 0.283 116 K C -1.362 175.299 176.600 0.102 0.000 1.098 116 K CA 0.176 56.504 56.287 0.068 0.000 0.928 116 K CB -0.194 32.337 32.500 0.053 0.000 1.214 116 K HN 0.412 nan 8.250 nan 0.000 0.442 117 L N 3.195 124.473 121.223 0.092 0.000 2.753 117 L HA 0.287 4.642 4.340 0.024 0.000 0.259 117 L C -0.650 176.263 176.870 0.071 0.000 0.958 117 L CA 0.166 55.078 54.840 0.120 0.000 0.955 117 L CB 1.637 43.778 42.059 0.137 0.000 1.317 117 L HN 0.449 nan 8.230 nan 0.000 0.436 118 D N 0.751 121.197 120.400 0.077 0.000 2.338 118 D HA 0.219 4.873 4.640 0.024 0.000 0.208 118 D C 0.363 176.692 176.300 0.049 0.000 0.997 118 D CA 1.137 55.167 54.000 0.050 0.000 0.880 118 D CB 0.722 41.549 40.800 0.045 0.000 0.980 118 D HN 0.548 nan 8.370 nan 0.000 0.509 119 S N -1.202 114.549 115.700 0.084 0.000 2.625 119 S HA 0.695 5.179 4.470 0.024 0.000 0.271 119 S C -1.288 173.432 174.600 0.200 0.000 1.161 119 S CA -0.928 57.322 58.200 0.083 0.000 0.820 119 S CB 2.361 65.589 63.200 0.046 0.000 1.137 119 S HN -0.045 nan 8.310 nan 0.000 0.470 120 F N -0.027 119.863 119.950 -0.100 0.000 2.672 120 F HA 0.671 5.213 4.527 0.025 0.000 0.311 120 F C -1.204 174.472 175.800 -0.206 0.000 1.113 120 F CA -0.442 57.484 58.000 -0.124 0.000 0.996 120 F CB 1.815 40.710 39.000 -0.174 0.000 1.286 120 F HN 0.739 nan 8.300 nan 0.000 0.441 121 R N 3.058 123.322 120.500 -0.394 0.000 2.604 121 R HA 0.411 4.766 4.340 0.024 0.000 0.287 121 R C 0.203 176.265 176.300 -0.397 0.000 0.970 121 R CA -0.462 55.424 56.100 -0.358 0.000 0.946 121 R CB 0.551 30.712 30.300 -0.233 0.000 1.127 121 R HN 0.704 nan 8.270 nan 0.000 0.473 122 Y N 0.531 120.682 120.300 -0.248 0.000 2.193 122 Y HA -0.210 4.354 4.550 0.023 0.000 0.285 122 Y C 2.316 178.218 175.900 0.003 0.000 1.166 122 Y CA 1.833 59.826 58.100 -0.179 0.000 1.181 122 Y CB -0.201 37.911 38.460 -0.580 0.000 0.976 122 Y HN 0.883 nan 8.280 nan 0.000 0.520 123 G N -0.175 108.642 108.800 0.029 0.000 2.462 123 G HA2 -0.260 3.714 3.960 0.024 0.000 0.220 123 G HA3 -0.260 3.714 3.960 0.024 0.000 0.220 123 G C 1.147 176.189 174.900 0.237 0.000 1.121 123 G CA 1.323 46.532 45.100 0.182 0.000 0.758 123 G HN 0.326 nan 8.290 nan 0.000 0.559 124 D N 0.034 120.366 120.400 -0.113 0.000 2.263 124 D HA -0.080 4.575 4.640 0.024 0.000 0.208 124 D C 2.226 178.584 176.300 0.096 0.000 0.971 124 D CA 0.279 54.137 54.000 -0.237 0.000 0.867 124 D CB -0.136 40.082 40.800 -0.970 0.000 0.929 124 D HN 0.274 nan 8.370 nan 0.000 0.492 125 L N 0.558 121.951 121.223 0.284 0.000 2.275 125 L HA -0.021 4.333 4.340 0.024 0.000 0.215 125 L C 1.909 178.878 176.870 0.165 0.000 1.119 125 L CA 0.955 55.992 54.840 0.328 0.000 0.790 125 L CB -0.307 41.988 42.059 0.393 0.000 0.919 125 L HN -0.052 nan 8.230 nan 0.000 0.443 126 A N -1.800 121.094 122.820 0.124 0.000 2.251 126 A HA -0.019 4.316 4.320 0.024 0.000 0.209 126 A C 0.874 178.536 177.584 0.131 0.000 1.187 126 A CA -0.079 51.969 52.037 0.018 0.000 0.823 126 A CB -0.637 18.354 19.000 -0.015 0.000 0.846 126 A HN 0.403 nan 8.150 nan 0.000 0.486 127 D N 0.474 121.017 120.400 0.238 0.000 2.458 127 D HA 0.063 4.717 4.640 0.024 0.000 0.243 127 D C -1.633 174.733 176.300 0.109 0.000 1.146 127 D CA -1.359 52.736 54.000 0.158 0.000 0.877 127 D CB 1.104 41.995 40.800 0.152 0.000 1.176 127 D HN 0.003 nan 8.370 nan 0.000 0.461 128 P HA -0.184 nan 4.420 nan 0.000 0.220 128 P C 1.106 178.380 177.300 -0.044 0.000 1.144 128 P CA 1.593 64.693 63.100 0.001 0.000 0.800 128 P CB 0.019 31.709 31.700 -0.017 0.000 0.772 129 K N -1.483 118.828 120.400 -0.147 0.000 2.365 129 K HA -0.108 4.226 4.320 0.024 0.000 0.199 129 K C 1.147 177.563 176.600 -0.307 0.000 1.045 129 K CA 0.877 56.995 56.287 -0.283 0.000 0.962 129 K CB -0.878 31.350 32.500 -0.453 0.000 0.759 129 K HN 0.232 nan 8.250 nan 0.000 0.469 130 W N 2.722 124.032 121.300 0.017 0.000 3.405 130 W HA 0.191 4.864 4.660 0.023 0.000 0.300 130 W C 0.185 176.696 176.519 -0.013 0.000 1.286 130 W CA -0.869 56.486 57.345 0.016 0.000 1.762 130 W CB 0.353 29.843 29.460 0.049 0.000 1.087 130 W HN -0.066 nan 8.180 nan 0.000 0.703 131 K N 0.818 121.296 120.400 0.131 0.000 2.472 131 K HA 0.194 4.528 4.320 0.024 0.000 0.280 131 K C 1.278 177.914 176.600 0.060 0.000 1.028 131 K CA 1.184 57.512 56.287 0.068 0.000 1.045 131 K CB 0.255 32.766 32.500 0.017 0.000 0.902 131 K HN 0.223 nan 8.250 nan 0.000 0.478 132 G N 3.594 112.416 108.800 0.036 0.000 2.159 132 G HA2 -0.286 3.688 3.960 0.024 0.000 0.256 132 G HA3 -0.286 3.688 3.960 0.024 0.000 0.256 132 G C 0.386 175.309 174.900 0.038 0.000 0.977 132 G CA 0.667 45.778 45.100 0.019 0.000 0.652 132 G HN 0.720 nan 8.290 nan 0.000 0.531 133 K N -0.739 119.713 120.400 0.086 0.000 2.438 133 K HA 0.433 4.767 4.320 0.024 0.000 0.206 133 K C 0.148 176.768 176.600 0.034 0.000 1.081 133 K CA 0.054 56.409 56.287 0.113 0.000 1.053 133 K CB 1.789 34.463 32.500 0.290 0.000 0.908 133 K HN 0.228 nan 8.250 nan 0.000 0.556 134 V N 1.414 121.321 119.914 -0.012 0.000 2.459 134 V HA 0.273 4.407 4.120 0.024 0.000 0.295 134 V C -0.271 175.768 176.094 -0.091 0.000 1.029 134 V CA -0.938 61.309 62.300 -0.088 0.000 0.874 134 V CB 1.600 33.368 31.823 -0.090 0.000 0.985 134 V HN 0.161 nan 8.190 nan 0.000 0.438 135 c N 5.616 124.151 118.600 -0.110 0.000 2.411 135 c HA 0.826 5.411 4.570 0.024 0.000 0.330 135 c C -0.081 173.952 174.090 -0.095 0.000 1.224 135 c CA -0.589 55.680 56.329 -0.101 0.000 1.770 135 c CB 0.722 43.167 42.510 -0.108 0.000 2.297 135 c HN 0.902 nan 8.230 nan 0.000 0.507 136 I N 2.094 122.629 120.570 -0.058 0.000 2.882 136 I HA 0.401 4.585 4.170 0.024 0.000 0.298 136 I C -0.346 175.781 176.117 0.017 0.000 1.462 136 I CA -0.490 60.803 61.300 -0.012 0.000 1.000 136 I CB 1.534 39.581 38.000 0.078 0.000 1.340 136 I HN 0.895 nan 8.210 nan 0.000 0.462 137 R N 3.486 123.998 120.500 0.020 0.000 2.652 137 R HA 0.367 4.721 4.340 0.024 0.000 0.272 137 R C 0.052 176.422 176.300 0.116 0.000 1.162 137 R CA -0.291 55.826 56.100 0.028 0.000 1.199 137 R CB 0.603 30.879 30.300 -0.040 0.000 1.166 137 R HN 0.562 nan 8.270 nan 0.000 0.597 138 S N -0.726 115.041 115.700 0.111 0.000 2.642 138 S HA -0.033 4.451 4.470 0.024 0.000 0.308 138 S C 1.462 176.169 174.600 0.179 0.000 1.255 138 S CA 0.245 58.545 58.200 0.167 0.000 1.057 138 S CB 0.195 63.472 63.200 0.128 0.000 0.785 138 S HN 0.710 nan 8.310 nan 0.000 0.500 139 G N 3.318 112.247 108.800 0.215 0.000 2.498 139 G HA2 -0.130 3.844 3.960 0.024 0.000 0.219 139 G HA3 -0.130 3.844 3.960 0.024 0.000 0.219 139 G C 1.207 176.079 174.900 -0.047 0.000 1.119 139 G CA 0.292 45.327 45.100 -0.109 0.000 0.766 139 G HN 0.747 nan 8.290 nan 0.000 0.552 140 Q N -0.126 119.700 119.800 0.042 0.000 2.425 140 Q HA 0.026 4.380 4.340 0.024 0.000 0.204 140 Q C 0.460 176.473 176.000 0.021 0.000 0.933 140 Q CA -0.186 55.630 55.803 0.022 0.000 0.939 140 Q CB -0.068 28.686 28.738 0.027 0.000 1.044 140 Q HN 0.625 nan 8.270 nan 0.000 0.513 141 H N 1.830 120.888 119.070 -0.018 0.000 2.928 141 H HA -0.006 4.565 4.556 0.025 0.000 0.338 141 H C -1.633 173.671 175.328 -0.039 0.000 1.047 141 H CA -1.262 54.754 56.048 -0.054 0.000 1.435 141 H CB 1.395 31.112 29.762 -0.075 0.000 1.428 141 H HN -0.159 nan 8.280 nan 0.000 0.590 142 P HA -0.202 nan 4.420 nan 0.000 0.217 142 P C 0.978 178.398 177.300 0.200 0.000 1.148 142 P CA 1.621 64.625 63.100 -0.160 0.000 0.834 142 P CB -0.168 31.366 31.700 -0.277 0.000 0.783 143 Y N -1.188 119.357 120.300 0.409 0.000 2.224 143 Y HA -0.200 4.364 4.550 0.023 0.000 0.289 143 Y C 2.224 178.237 175.900 0.188 0.000 1.146 143 Y CA 0.249 58.555 58.100 0.344 0.000 1.182 143 Y CB -0.584 38.102 38.460 0.377 0.000 0.983 143 Y HN 0.026 nan 8.280 nan 0.000 0.524 144 N N -0.456 118.433 118.700 0.315 0.000 2.251 144 N HA -0.106 4.648 4.740 0.024 0.000 0.181 144 N C 2.015 177.543 175.510 0.031 0.000 1.019 144 N CA 1.863 54.985 53.050 0.120 0.000 0.862 144 N CB -0.705 37.821 38.487 0.065 0.000 0.992 144 N HN 0.385 nan 8.380 nan 0.000 0.429 145 T N -1.188 113.391 114.554 0.040 0.000 2.867 145 T HA 0.050 4.415 4.350 0.024 0.000 0.268 145 T C 1.990 176.696 174.700 0.011 0.000 1.057 145 T CA 1.146 63.248 62.100 0.003 0.000 1.136 145 T CB -0.284 68.583 68.868 -0.002 0.000 0.874 145 T HN 0.130 nan 8.240 nan 0.000 0.466 146 A N 1.506 124.364 122.820 0.064 0.000 1.898 146 A HA 0.159 4.493 4.320 0.024 0.000 0.216 146 A C 2.303 179.846 177.584 -0.068 0.000 1.181 146 A CA 1.484 53.583 52.037 0.102 0.000 0.620 146 A CB -0.860 18.297 19.000 0.262 0.000 0.819 146 A HN 0.482 nan 8.150 nan 0.000 0.442 147 L N -0.020 121.009 121.223 -0.322 0.000 2.056 147 L HA -0.087 4.268 4.340 0.024 0.000 0.207 147 L C 2.337 178.981 176.870 -0.377 0.000 1.078 147 L CA 1.880 56.274 54.840 -0.744 0.000 0.749 147 L CB -0.545 41.145 42.059 -0.615 0.000 0.901 147 L HN 0.139 nan 8.230 nan 0.000 0.433 148 V N 0.265 120.055 119.914 -0.206 0.000 2.343 148 V HA -0.299 3.835 4.120 0.024 0.000 0.247 148 V C 2.829 178.844 176.094 -0.131 0.000 1.051 148 V CA 1.646 63.864 62.300 -0.135 0.000 1.036 148 V CB -1.479 30.314 31.823 -0.049 0.000 0.654 148 V HN 0.618 nan 8.190 nan 0.000 0.451 149 A N 0.022 122.790 122.820 -0.086 0.000 1.902 149 A HA -0.112 4.222 4.320 0.024 0.000 0.217 149 A C 2.426 179.914 177.584 -0.161 0.000 1.181 149 A CA 2.086 54.096 52.037 -0.046 0.000 0.623 149 A CB -0.774 18.259 19.000 0.055 0.000 0.818 149 A HN 0.575 nan 8.150 nan 0.000 0.443 150 A N -0.829 121.897 122.820 -0.156 0.000 1.933 150 A HA -0.111 4.223 4.320 0.024 0.000 0.218 150 A C 2.260 179.568 177.584 -0.459 0.000 1.175 150 A CA 1.816 53.697 52.037 -0.261 0.000 0.628 150 A CB -0.504 18.477 19.000 -0.031 0.000 0.814 150 A HN 0.601 nan 8.150 nan 0.000 0.444 151 M N -0.476 118.931 119.600 -0.322 0.000 2.159 151 M HA -0.094 4.400 4.480 0.024 0.000 0.263 151 M C 1.848 177.962 176.300 -0.309 0.000 1.063 151 M CA 1.655 56.784 55.300 -0.286 0.000 1.110 151 M CB -0.318 32.143 32.600 -0.233 0.000 1.374 151 M HN 0.445 nan 8.290 nan 0.000 0.411 152 I N 0.219 120.582 120.570 -0.344 0.000 2.179 152 I HA -0.259 3.925 4.170 0.024 0.000 0.242 152 I C 2.628 178.354 176.117 -0.652 0.000 1.088 152 I CA 1.247 62.294 61.300 -0.422 0.000 1.357 152 I CB -0.750 37.003 38.000 -0.411 0.000 1.051 152 I HN 0.358 nan 8.210 nan 0.000 0.409 153 A N 0.119 122.410 122.820 -0.882 0.000 1.940 153 A HA -0.266 4.068 4.320 0.024 0.000 0.219 153 A C 2.060 179.324 177.584 -0.533 0.000 1.176 153 A CA 1.947 53.479 52.037 -0.843 0.000 0.631 153 A CB -1.040 17.561 19.000 -0.664 0.000 0.814 153 A HN 0.483 nan 8.150 nan 0.000 0.446 154 H N -1.478 117.325 119.070 -0.446 0.000 2.355 154 H HA 0.007 4.578 4.556 0.024 0.000 0.303 154 H C 0.938 176.120 175.328 -0.243 0.000 1.061 154 H CA 1.292 57.121 56.048 -0.365 0.000 1.368 154 H CB 0.267 29.698 29.762 -0.552 0.000 1.412 154 H HN 0.402 nan 8.280 nan 0.000 0.523 155 D N -1.110 119.227 120.400 -0.105 0.000 2.474 155 D HA 0.210 4.865 4.640 0.024 0.000 0.213 155 D C 0.651 176.907 176.300 -0.073 0.000 1.120 155 D CA 0.886 54.846 54.000 -0.067 0.000 0.836 155 D CB 1.325 42.096 40.800 -0.048 0.000 1.019 155 D HN 0.475 nan 8.370 nan 0.000 0.507 156 G N 0.835 109.561 108.800 -0.124 0.000 2.699 156 G HA2 -0.036 3.939 3.960 0.024 0.000 0.686 156 G HA3 -0.036 3.939 3.960 0.024 0.000 0.686 156 G C 0.868 175.726 174.900 -0.070 0.000 1.301 156 G CA -0.258 44.783 45.100 -0.097 0.000 0.816 156 G HN 0.227 nan 8.290 nan 0.000 0.595 157 A N -0.220 122.576 122.820 -0.040 0.000 1.930 157 A HA 0.079 4.413 4.320 0.024 0.000 0.217 157 A C 2.133 179.729 177.584 0.020 0.000 1.175 157 A CA 2.428 54.460 52.037 -0.007 0.000 0.627 157 A CB -0.407 18.603 19.000 0.016 0.000 0.815 157 A HN 1.262 nan 8.150 nan 0.000 0.443 158 E N 0.019 120.231 120.200 0.021 0.000 2.047 158 E HA -0.087 4.278 4.350 0.024 0.000 0.191 158 E C 2.064 178.696 176.600 0.053 0.000 0.987 158 E CA 1.157 57.579 56.400 0.036 0.000 0.799 158 E CB -0.315 29.402 29.700 0.029 0.000 0.752 158 E HN 0.481 nan 8.360 nan 0.000 0.449 159 A N 0.232 123.078 122.820 0.043 0.000 1.930 159 A HA -0.135 4.199 4.320 0.024 0.000 0.217 159 A C 2.392 180.042 177.584 0.111 0.000 1.175 159 A CA 1.910 53.987 52.037 0.067 0.000 0.627 159 A CB -0.892 18.131 19.000 0.038 0.000 0.815 159 A HN 0.367 nan 8.150 nan 0.000 0.443 160 T N -0.588 114.011 114.554 0.075 0.000 2.777 160 T HA -0.127 4.238 4.350 0.024 0.000 0.266 160 T C 1.855 176.677 174.700 0.204 0.000 1.040 160 T CA 1.445 63.614 62.100 0.115 0.000 1.141 160 T CB -0.182 68.697 68.868 0.018 0.000 0.868 160 T HN 0.715 nan 8.240 nan 0.000 0.444 161 E N 1.132 121.413 120.200 0.136 0.000 2.077 161 E HA -0.202 4.162 4.350 0.024 0.000 0.193 161 E C 2.228 178.920 176.600 0.152 0.000 0.989 161 E CA 1.197 57.676 56.400 0.132 0.000 0.800 161 E CB -0.062 29.691 29.700 0.087 0.000 0.746 161 E HN 0.426 nan 8.360 nan 0.000 0.452 162 K N -0.247 120.243 120.400 0.150 0.000 2.057 162 K HA -0.202 4.132 4.320 0.024 0.000 0.207 162 K C 1.940 178.653 176.600 0.189 0.000 1.049 162 K CA 1.514 57.884 56.287 0.140 0.000 0.931 162 K CB -0.424 32.148 32.500 0.120 0.000 0.714 162 K HN 0.247 nan 8.250 nan 0.000 0.440 163 W N 1.578 122.915 121.300 0.062 0.000 2.335 163 W HA -0.191 4.483 4.660 0.024 0.000 0.311 163 W C 1.517 178.104 176.519 0.114 0.000 1.213 163 W CA 1.648 59.041 57.345 0.080 0.000 1.274 163 W CB -0.361 29.141 29.460 0.071 0.000 1.148 163 W HN 0.032 nan 8.180 nan 0.000 0.498 164 L N 0.314 121.686 121.223 0.248 0.000 2.042 164 L HA -0.255 4.099 4.340 0.024 0.000 0.210 164 L C 2.746 179.679 176.870 0.104 0.000 1.076 164 L CA 1.821 56.739 54.840 0.130 0.000 0.749 164 L CB -0.860 41.326 42.059 0.211 0.000 0.893 164 L HN -0.043 nan 8.230 nan 0.000 0.432 165 R N -0.449 120.100 120.500 0.082 0.000 2.096 165 R HA -0.104 4.250 4.340 0.024 0.000 0.235 165 R C 2.337 178.620 176.300 -0.030 0.000 1.127 165 R CA 1.220 57.342 56.100 0.037 0.000 0.968 165 R CB -0.635 29.692 30.300 0.044 0.000 0.861 165 R HN 0.450 nan 8.270 nan 0.000 0.440 166 G N 0.235 109.004 108.800 -0.052 0.000 2.394 166 G HA2 -0.168 3.806 3.960 0.024 0.000 0.215 166 G HA3 -0.168 3.806 3.960 0.024 0.000 0.215 166 G C 1.447 176.260 174.900 -0.146 0.000 1.165 166 G CA 0.414 45.469 45.100 -0.076 0.000 0.784 166 G HN 0.102 nan 8.290 nan 0.000 0.535 167 V N 0.958 120.701 119.914 -0.285 0.000 2.307 167 V HA -0.146 3.988 4.120 0.024 0.000 0.245 167 V C 2.665 178.616 176.094 -0.239 0.000 1.045 167 V CA 2.203 64.318 62.300 -0.308 0.000 1.024 167 V CB -0.399 31.086 31.823 -0.563 0.000 0.651 167 V HN 0.446 nan 8.190 nan 0.000 0.449 168 K N 0.625 120.867 120.400 -0.264 0.000 2.044 168 K HA -0.254 4.080 4.320 0.024 0.000 0.210 168 K C 2.108 178.545 176.600 -0.272 0.000 1.049 168 K CA 1.958 57.966 56.287 -0.465 0.000 0.927 168 K CB -0.380 31.895 32.500 -0.375 0.000 0.713 168 K HN 0.428 nan 8.250 nan 0.000 0.443 169 A N 0.937 123.660 122.820 -0.161 0.000 2.019 169 A HA -0.141 4.193 4.320 0.024 0.000 0.219 169 A C 1.495 179.028 177.584 -0.085 0.000 1.164 169 A CA 1.707 53.681 52.037 -0.104 0.000 0.644 169 A CB -0.541 18.422 19.000 -0.063 0.000 0.805 169 A HN 0.571 nan 8.150 nan 0.000 0.449 170 N N -0.628 118.021 118.700 -0.086 0.000 2.412 170 N HA 0.190 4.944 4.740 0.024 0.000 0.184 170 N C -0.354 175.122 175.510 -0.056 0.000 1.101 170 N CA -0.366 52.666 53.050 -0.031 0.000 0.881 170 N CB -0.010 38.492 38.487 0.025 0.000 0.969 170 N HN 0.398 nan 8.380 nan 0.000 0.459 171 L N 0.883 122.031 121.223 -0.124 0.000 2.490 171 L HA 0.056 4.411 4.340 0.024 0.000 0.274 171 L C 1.425 178.242 176.870 -0.089 0.000 1.201 171 L CA -0.485 54.277 54.840 -0.130 0.000 0.869 171 L CB 0.687 42.620 42.059 -0.211 0.000 1.123 171 L HN 0.127 nan 8.230 nan 0.000 0.484 172 A N 3.627 126.404 122.820 -0.071 0.000 2.067 172 A HA 0.042 4.376 4.320 0.024 0.000 0.217 172 A C 0.784 178.330 177.584 -0.063 0.000 1.156 172 A CA 0.878 52.883 52.037 -0.054 0.000 0.683 172 A CB -0.074 18.898 19.000 -0.046 0.000 0.808 172 A HN 0.851 nan 8.150 nan 0.000 0.455 173 R N -1.356 119.097 120.500 -0.078 0.000 2.747 173 R HA 0.458 4.813 4.340 0.024 0.000 0.272 173 R C -0.534 175.712 176.300 -0.090 0.000 1.032 173 R CA -0.869 55.187 56.100 -0.074 0.000 0.896 173 R CB 0.432 30.694 30.300 -0.063 0.000 1.253 173 R HN 0.029 nan 8.270 nan 0.000 0.461 174 K N 0.907 121.260 120.400 -0.078 0.000 2.355 174 K HA 0.368 4.702 4.320 0.024 0.000 0.270 174 K C -0.489 176.068 176.600 -0.071 0.000 1.003 174 K CA 0.263 56.499 56.287 -0.085 0.000 0.957 174 K CB 0.847 33.312 32.500 -0.058 0.000 0.939 174 K HN 0.726 nan 8.250 nan 0.000 0.482 175 A N 2.656 125.431 122.820 -0.076 0.000 2.489 175 A HA 0.449 4.784 4.320 0.024 0.000 0.289 175 A C -0.211 177.393 177.584 0.033 0.000 1.216 175 A CA 0.386 52.426 52.037 0.004 0.000 0.883 175 A CB -0.861 18.194 19.000 0.092 0.000 1.110 175 A HN 0.916 nan 8.150 nan 0.000 0.523 176 A N 2.006 124.834 122.820 0.012 0.000 2.536 176 A HA 0.929 5.263 4.320 0.024 0.000 0.293 176 A C 0.487 178.065 177.584 -0.010 0.000 1.119 176 A CA 0.227 52.269 52.037 0.008 0.000 0.654 176 A CB -0.076 18.923 19.000 -0.002 0.000 1.291 176 A HN 2.704 nan 8.150 nan 0.000 0.439 177 G N -1.282 107.512 108.800 -0.010 0.000 2.598 177 G HA2 0.428 4.403 3.960 0.024 0.000 0.244 177 G HA3 0.428 4.403 3.960 0.024 0.000 0.244 177 G C 0.656 175.532 174.900 -0.041 0.000 1.302 177 G CA 0.361 45.449 45.100 -0.020 0.000 0.903 177 G HN 2.417 nan 8.290 nan 0.000 0.575 178 G N -2.404 106.364 108.800 -0.053 0.000 2.932 178 G HA2 0.560 4.535 3.960 0.024 0.000 0.283 178 G HA3 0.560 4.535 3.960 0.024 0.000 0.283 178 G C 0.328 175.158 174.900 -0.117 0.000 1.336 178 G CA 0.886 45.928 45.100 -0.096 0.000 1.056 178 G HN 0.539 nan 8.290 nan 0.000 0.522 179 D N -0.613 119.678 120.400 -0.182 0.000 2.117 179 D HA -0.043 4.611 4.640 0.024 0.000 0.198 179 D C 2.570 178.819 176.300 -0.086 0.000 0.982 179 D CA 0.754 54.648 54.000 -0.176 0.000 0.828 179 D CB 0.097 40.792 40.800 -0.176 0.000 0.967 179 D HN 0.331 nan 8.370 nan 0.000 0.464 180 R N 0.460 120.902 120.500 -0.097 0.000 2.152 180 R HA -0.078 4.276 4.340 0.024 0.000 0.232 180 R C 1.325 177.694 176.300 0.116 0.000 1.117 180 R CA 0.915 57.120 56.100 0.174 0.000 0.981 180 R CB -0.031 30.434 30.300 0.275 0.000 0.870 180 R HN 0.183 nan 8.270 nan 0.000 0.451 181 D N 0.214 120.604 120.400 -0.018 0.000 2.218 181 D HA -0.117 4.538 4.640 0.024 0.000 0.204 181 D C 1.840 178.016 176.300 -0.207 0.000 0.976 181 D CA 0.880 54.770 54.000 -0.183 0.000 0.853 181 D CB -0.013 40.721 40.800 -0.111 0.000 0.939 181 D HN 0.036 nan 8.370 nan 0.000 0.481 182 V N 1.504 121.356 119.914 -0.104 0.000 2.287 182 V HA -0.265 3.869 4.120 0.024 0.000 0.248 182 V C 2.595 178.672 176.094 -0.028 0.000 1.053 182 V CA 1.908 64.159 62.300 -0.082 0.000 1.027 182 V CB -0.793 30.942 31.823 -0.147 0.000 0.646 182 V HN 0.199 nan 8.190 nan 0.000 0.447 183 A N -0.050 122.823 122.820 0.089 0.000 1.902 183 A HA -0.244 4.090 4.320 0.024 0.000 0.217 183 A C 2.422 179.808 177.584 -0.329 0.000 1.181 183 A CA 1.948 53.990 52.037 0.009 0.000 0.623 183 A CB -0.609 18.468 19.000 0.128 0.000 0.818 183 A HN 0.481 nan 8.150 nan 0.000 0.443 184 R N -0.354 119.661 120.500 -0.809 0.000 2.096 184 R HA -0.205 4.149 4.340 0.024 0.000 0.240 184 R C 1.064 176.996 176.300 -0.613 0.000 1.139 184 R CA 2.119 57.399 56.100 -1.366 0.000 0.952 184 R CB -0.351 28.873 30.300 -1.794 0.000 0.854 184 R HN 0.430 nan 8.270 nan 0.000 0.436 185 D N -0.077 120.086 120.400 -0.395 0.000 2.289 185 D HA -0.017 4.637 4.640 0.024 0.000 0.207 185 D C 1.879 178.084 176.300 -0.159 0.000 0.966 185 D CA 0.665 54.525 54.000 -0.233 0.000 0.868 185 D CB 0.047 40.739 40.800 -0.179 0.000 0.943 185 D HN 0.337 nan 8.370 nan 0.000 0.514 186 I N 0.453 120.937 120.570 -0.144 0.000 2.252 186 I HA -0.218 3.967 4.170 0.024 0.000 0.245 186 I C 2.250 178.316 176.117 -0.085 0.000 1.102 186 I CA 0.465 61.712 61.300 -0.089 0.000 1.385 186 I CB -0.064 37.902 38.000 -0.056 0.000 1.064 186 I HN 0.011 nan 8.210 nan 0.000 0.414 187 L N 1.272 122.424 121.223 -0.119 0.000 2.042 187 L HA -0.118 4.236 4.340 0.024 0.000 0.210 187 L C 2.175 179.002 176.870 -0.071 0.000 1.076 187 L CA 2.220 57.011 54.840 -0.082 0.000 0.749 187 L CB -1.213 40.790 42.059 -0.094 0.000 0.893 187 L HN 0.185 nan 8.230 nan 0.000 0.432 188 G N -1.966 106.768 108.800 -0.110 0.000 2.848 188 G HA2 0.233 4.207 3.960 0.024 0.000 0.208 188 G HA3 0.233 4.207 3.960 0.024 0.000 0.208 188 G C 1.219 176.086 174.900 -0.054 0.000 1.152 188 G CA 0.435 45.487 45.100 -0.079 0.000 0.789 188 G HN 0.962 nan 8.290 nan 0.000 0.531 189 G N 0.043 108.813 108.800 -0.051 0.000 2.179 189 G HA2 -0.322 3.653 3.960 0.024 0.000 0.260 189 G HA3 -0.322 3.653 3.960 0.024 0.000 0.260 189 G C 1.232 176.113 174.900 -0.031 0.000 0.977 189 G CA 0.473 45.554 45.100 -0.031 0.000 0.641 189 G HN 0.439 nan 8.290 nan 0.000 0.533 190 I N 0.398 120.939 120.570 -0.048 0.000 2.315 190 I HA 0.001 4.185 4.170 0.024 0.000 0.248 190 I C 1.730 177.824 176.117 -0.038 0.000 1.117 190 I CA 1.637 62.908 61.300 -0.047 0.000 1.404 190 I CB -0.250 37.710 38.000 -0.068 0.000 1.071 190 I HN 0.655 nan 8.210 nan 0.000 0.419 191 c N -2.267 116.306 118.600 -0.045 0.000 3.171 191 c HA 0.475 5.059 4.570 0.024 0.000 0.308 191 c C 0.596 174.670 174.090 -0.026 0.000 1.334 191 c CA -0.831 55.478 56.329 -0.033 0.000 1.473 191 c CB 1.890 44.363 42.510 -0.061 0.000 1.866 191 c HN 0.175 nan 8.230 nan 0.000 0.465 192 D N 0.345 120.741 120.400 -0.007 0.000 2.380 192 D HA 0.240 4.895 4.640 0.024 0.000 0.212 192 D C 0.629 176.871 176.300 -0.096 0.000 1.021 192 D CA 1.032 55.031 54.000 -0.002 0.000 0.884 192 D CB 0.553 41.422 40.800 0.115 0.000 1.001 192 D HN 0.835 nan 8.370 nan 0.000 0.506 193 I N -3.265 117.193 120.570 -0.188 0.000 3.095 193 I HA 0.790 4.974 4.170 0.024 0.000 0.310 193 I C -0.589 175.369 176.117 -0.265 0.000 1.196 193 I CA -1.008 60.105 61.300 -0.311 0.000 0.985 193 I CB 2.694 40.304 38.000 -0.650 0.000 1.250 193 I HN -0.085 nan 8.210 nan 0.000 0.446 194 G N 2.710 111.347 108.800 -0.272 0.000 2.547 194 G HA2 0.508 4.482 3.960 0.024 0.000 0.291 194 G HA3 0.508 4.482 3.960 0.024 0.000 0.291 194 G C -1.981 172.741 174.900 -0.296 0.000 1.471 194 G CA -0.936 44.015 45.100 -0.247 0.000 0.798 194 G HN 0.665 nan 8.290 nan 0.000 0.504 195 L N 0.732 121.821 121.223 -0.223 0.000 2.289 195 L HA 0.770 5.124 4.340 0.024 0.000 0.285 195 L C 0.546 177.225 176.870 -0.318 0.000 1.049 195 L CA -0.316 54.407 54.840 -0.195 0.000 0.804 195 L CB 1.417 43.479 42.059 0.006 0.000 1.195 195 L HN 0.965 nan 8.230 nan 0.000 0.428 196 A N 2.903 125.455 122.820 -0.447 0.000 2.586 196 A HA 0.522 4.856 4.320 0.024 0.000 0.291 196 A C -1.505 175.925 177.584 -0.257 0.000 1.062 196 A CA -0.849 50.904 52.037 -0.473 0.000 0.666 196 A CB 1.165 19.519 19.000 -1.077 0.000 1.281 196 A HN 0.554 nan 8.150 nan 0.000 0.421 197 N N 0.617 119.287 118.700 -0.049 0.000 2.529 197 N HA 0.460 5.214 4.740 0.024 0.000 0.278 197 N C 1.214 176.592 175.510 -0.221 0.000 1.146 197 N CA 0.485 53.277 53.050 -0.430 0.000 0.980 197 N CB 1.604 39.416 38.487 -1.126 0.000 1.124 197 N HN 0.845 nan 8.380 nan 0.000 0.458 198 A N 2.122 124.692 122.820 -0.417 0.000 2.070 198 A HA -0.183 4.151 4.320 0.024 0.000 0.220 198 A C 1.085 178.789 177.584 0.199 0.000 1.159 198 A CA 1.237 53.212 52.037 -0.103 0.000 0.656 198 A CB -0.745 18.203 19.000 -0.088 0.000 0.800 198 A HN 0.748 nan 8.150 nan 0.000 0.453 199 Y N -3.197 117.192 120.300 0.149 0.000 2.490 199 Y HA 0.131 4.695 4.550 0.022 0.000 0.285 199 Y C 1.727 177.737 175.900 0.183 0.000 1.117 199 Y CA -0.303 57.885 58.100 0.147 0.000 1.262 199 Y CB -1.521 36.968 38.460 0.049 0.000 1.043 199 Y HN 0.346 nan 8.280 nan 0.000 0.553 200 Y N 0.379 121.136 120.300 0.762 0.000 2.352 200 Y HA -0.114 4.452 4.550 0.027 0.000 0.292 200 Y C 2.387 178.478 175.900 0.319 0.000 1.136 200 Y CA 1.202 59.629 58.100 0.545 0.000 1.227 200 Y CB -0.208 38.554 38.460 0.502 0.000 0.991 200 Y HN 0.008 nan 8.280 nan 0.000 0.545 201 V N -0.676 119.441 119.914 0.338 0.000 2.453 201 V HA -0.188 3.946 4.120 0.024 0.000 0.247 201 V C 2.518 178.700 176.094 0.148 0.000 1.048 201 V CA 1.657 64.033 62.300 0.127 0.000 1.049 201 V CB -1.306 30.473 31.823 -0.072 0.000 0.672 201 V HN 0.548 nan 8.190 nan 0.000 0.457 202 G N -0.560 108.324 108.800 0.139 0.000 2.476 202 G HA2 -0.284 3.690 3.960 0.024 0.000 0.218 202 G HA3 -0.284 3.690 3.960 0.024 0.000 0.218 202 G C 1.431 175.849 174.900 -0.803 0.000 1.164 202 G CA 1.070 45.943 45.100 -0.378 0.000 0.768 202 G HN 0.551 nan 8.290 nan 0.000 0.560 203 H N 0.031 118.946 119.070 -0.257 0.000 2.293 203 H HA 0.035 4.606 4.556 0.024 0.000 0.300 203 H C 2.814 178.097 175.328 -0.075 0.000 1.082 203 H CA 1.546 57.540 56.048 -0.089 0.000 1.308 203 H CB -0.252 29.625 29.762 0.191 0.000 1.375 203 H HN 0.340 nan 8.280 nan 0.000 0.495 204 M N 0.436 120.110 119.600 0.124 0.000 2.132 204 M HA -0.131 4.364 4.480 0.024 0.000 0.263 204 M C 2.230 178.528 176.300 -0.004 0.000 1.065 204 M CA 1.465 56.805 55.300 0.066 0.000 1.122 204 M CB -0.127 32.540 32.600 0.112 0.000 1.365 204 M HN 0.091 nan 8.290 nan 0.000 0.411 205 K N -0.108 120.270 120.400 -0.036 0.000 2.288 205 K HA -0.031 4.304 4.320 0.024 0.000 0.201 205 K C 1.339 177.886 176.600 -0.088 0.000 1.048 205 K CA 0.664 56.922 56.287 -0.050 0.000 0.956 205 K CB -0.132 32.348 32.500 -0.032 0.000 0.746 205 K HN 0.324 nan 8.250 nan 0.000 0.461 206 N N 0.755 119.359 118.700 -0.159 0.000 2.412 206 N HA 0.022 4.776 4.740 0.024 0.000 0.184 206 N C 0.113 175.597 175.510 -0.043 0.000 1.101 206 N CA 0.093 53.064 53.050 -0.131 0.000 0.881 206 N CB 0.286 38.627 38.487 -0.244 0.000 0.969 206 N HN 0.096 nan 8.380 nan 0.000 0.459 207 A N 1.621 124.423 122.820 -0.030 0.000 2.425 207 A HA 0.091 4.425 4.320 0.024 0.000 0.242 207 A C 0.575 178.148 177.584 -0.018 0.000 1.077 207 A CA -0.371 51.660 52.037 -0.010 0.000 0.781 207 A CB 0.160 19.145 19.000 -0.024 0.000 1.020 207 A HN 0.379 nan 8.150 nan 0.000 0.494 208 E N 2.261 122.452 120.200 -0.015 0.000 2.366 208 E HA 0.377 4.741 4.350 0.024 0.000 0.266 208 E C -2.486 174.101 176.600 -0.022 0.000 1.051 208 E CA -1.850 54.541 56.400 -0.015 0.000 0.884 208 E CB 0.250 29.944 29.700 -0.010 0.000 1.006 208 E HN 0.422 nan 8.360 nan 0.000 0.417 209 P HA 0.005 nan 4.420 nan 0.000 0.267 209 P C 0.651 177.940 177.300 -0.018 0.000 1.200 209 P CA 0.965 64.056 63.100 -0.014 0.000 0.772 209 P CB 0.680 32.376 31.700 -0.008 0.000 0.855 210 G N 1.044 109.833 108.800 -0.019 0.000 2.176 210 G HA2 -0.178 3.796 3.960 0.024 0.000 0.232 210 G HA3 -0.178 3.796 3.960 0.024 0.000 0.232 210 G C 0.204 175.081 174.900 -0.038 0.000 0.986 210 G CA 0.295 45.382 45.100 -0.021 0.000 0.643 210 G HN 0.909 nan 8.290 nan 0.000 0.522 211 T N -2.244 112.276 114.554 -0.057 0.000 2.929 211 T HA 0.619 4.983 4.350 0.024 0.000 0.284 211 T C 0.747 175.358 174.700 -0.148 0.000 1.014 211 T CA 0.148 62.189 62.100 -0.099 0.000 1.051 211 T CB 2.125 70.928 68.868 -0.109 0.000 1.028 211 T HN -0.135 nan 8.240 nan 0.000 0.485 212 D N 1.305 121.570 120.400 -0.225 0.000 2.149 212 D HA -0.089 4.566 4.640 0.024 0.000 0.198 212 D C 2.315 178.201 176.300 -0.690 0.000 0.990 212 D CA 1.576 55.339 54.000 -0.396 0.000 0.839 212 D CB -0.506 40.032 40.800 -0.437 0.000 0.948 212 D HN 0.777 nan 8.370 nan 0.000 0.460 213 A N 1.037 123.517 122.820 -0.568 0.000 1.892 213 A HA -0.241 4.094 4.320 0.024 0.000 0.218 213 A C 2.209 179.683 177.584 -0.184 0.000 1.188 213 A CA 2.036 53.810 52.037 -0.439 0.000 0.631 213 A CB -0.451 18.406 19.000 -0.238 0.000 0.822 213 A HN 0.086 nan 8.150 nan 0.000 0.447 214 R N 0.189 120.618 120.500 -0.119 0.000 2.115 214 R HA -0.051 4.303 4.340 0.024 0.000 0.230 214 R C 2.051 178.358 176.300 0.011 0.000 1.111 214 R CA 2.022 58.100 56.100 -0.037 0.000 0.976 214 R CB -0.518 29.762 30.300 -0.033 0.000 0.870 214 R HN 0.590 nan 8.270 nan 0.000 0.445 215 K N -0.911 119.494 120.400 0.009 0.000 2.057 215 K HA -0.151 4.184 4.320 0.024 0.000 0.207 215 K C 1.464 178.219 176.600 0.257 0.000 1.049 215 K CA 1.580 57.934 56.287 0.113 0.000 0.931 215 K CB -0.202 32.374 32.500 0.127 0.000 0.714 215 K HN 0.169 nan 8.250 nan 0.000 0.440 216 W N 0.254 121.551 121.300 -0.005 0.000 2.381 216 W HA 0.062 4.723 4.660 0.001 0.000 0.301 216 W C 2.284 178.783 176.519 -0.033 0.000 1.205 216 W CA 1.056 58.395 57.345 -0.010 0.000 1.285 216 W CB -1.342 28.119 29.460 0.002 0.000 1.133 216 W HN 0.266 nan 8.180 nan 0.000 0.521 217 G N 0.056 108.970 108.800 0.190 0.000 2.418 217 G HA2 -0.239 3.735 3.960 0.024 0.000 0.217 217 G HA3 -0.239 3.735 3.960 0.024 0.000 0.217 217 G C 1.143 176.066 174.900 0.039 0.000 1.158 217 G CA 1.334 46.475 45.100 0.069 0.000 0.771 217 G HN 0.109 nan 8.290 nan 0.000 0.545 218 D N 0.709 121.142 120.400 0.054 0.000 2.264 218 D HA 0.055 4.709 4.640 0.024 0.000 0.208 218 D C 2.613 178.932 176.300 0.031 0.000 0.966 218 D CA 0.903 54.924 54.000 0.035 0.000 0.864 218 D CB -0.161 40.661 40.800 0.037 0.000 0.933 218 D HN 0.322 nan 8.370 nan 0.000 0.499 219 A N 0.230 123.076 122.820 0.044 0.000 2.167 219 A HA 0.136 4.471 4.320 0.024 0.000 0.214 219 A C 1.177 178.758 177.584 -0.005 0.000 1.151 219 A CA 0.270 52.322 52.037 0.025 0.000 0.735 219 A CB -0.437 18.582 19.000 0.032 0.000 0.802 219 A HN 0.384 nan 8.150 nan 0.000 0.467 220 I N -3.441 117.114 120.570 -0.026 0.000 3.002 220 I HA 0.670 4.854 4.170 0.024 0.000 0.310 220 I C -0.801 175.273 176.117 -0.071 0.000 1.087 220 I CA -1.353 59.907 61.300 -0.066 0.000 1.017 220 I CB 2.326 40.246 38.000 -0.133 0.000 1.226 220 I HN 0.098 nan 8.210 nan 0.000 0.443 221 K N 2.226 122.575 120.400 -0.085 0.000 2.400 221 K HA 0.777 5.112 4.320 0.024 0.000 0.246 221 K C -1.695 174.811 176.600 -0.157 0.000 0.995 221 K CA -0.944 55.293 56.287 -0.083 0.000 0.840 221 K CB 2.406 34.885 32.500 -0.036 0.000 1.293 221 K HN 0.458 nan 8.250 nan 0.000 0.445 222 V N 1.719 121.512 119.914 -0.202 0.000 2.427 222 V HA 0.316 4.451 4.120 0.024 0.000 0.286 222 V C -0.754 175.228 176.094 -0.186 0.000 1.034 222 V CA -0.753 61.362 62.300 -0.308 0.000 0.893 222 V CB 1.547 32.909 31.823 -0.767 0.000 0.982 222 V HN 0.551 nan 8.190 nan 0.000 0.452 223 V N 6.068 125.874 119.914 -0.180 0.000 2.487 223 V HA 0.473 4.608 4.120 0.024 0.000 0.298 223 V C 0.103 176.096 176.094 -0.167 0.000 1.028 223 V CA -0.861 61.352 62.300 -0.145 0.000 0.860 223 V CB 1.889 33.622 31.823 -0.150 0.000 0.991 223 V HN 0.766 nan 8.190 nan 0.000 0.427 224 R N 5.215 125.638 120.500 -0.129 0.000 2.210 224 R HA 0.357 4.711 4.340 0.024 0.000 0.338 224 R C -2.521 173.664 176.300 -0.191 0.000 1.062 224 R CA -1.527 54.488 56.100 -0.141 0.000 0.902 224 R CB 1.115 31.362 30.300 -0.087 0.000 1.050 224 R HN 0.448 nan 8.270 nan 0.000 0.461 225 P HA 0.073 nan 4.420 nan 0.000 0.274 225 P C -0.284 176.633 177.300 -0.638 0.000 1.246 225 P CA -0.219 62.537 63.100 -0.574 0.000 0.795 225 P CB 0.832 31.866 31.700 -1.110 0.000 1.006 226 T N -2.407 111.841 114.554 -0.510 0.000 2.930 226 T HA 0.592 4.957 4.350 0.024 0.000 0.290 226 T C -0.394 174.159 174.700 -0.246 0.000 1.052 226 T CA -0.753 61.186 62.100 -0.267 0.000 1.017 226 T CB 0.479 69.289 68.868 -0.097 0.000 1.137 226 T HN 0.035 nan 8.240 nan 0.000 0.511 227 F N 1.466 121.443 119.950 0.045 0.000 2.495 227 F HA 0.519 5.060 4.527 0.025 0.000 0.365 227 F C 1.257 176.972 175.800 -0.141 0.000 1.090 227 F CA -0.315 57.634 58.000 -0.086 0.000 1.235 227 F CB 0.494 39.256 39.000 -0.396 0.000 1.119 227 F HN 0.928 nan 8.300 nan 0.000 0.562 234 G N -1.054 107.808 108.800 0.103 0.000 2.630 234 G HA2 0.672 4.647 3.960 0.024 0.000 0.296 234 G HA3 0.672 4.647 3.960 0.024 0.000 0.296 234 G C -0.536 174.473 174.900 0.182 0.000 1.285 234 G CA -0.405 44.763 45.100 0.115 0.000 0.958 234 G HN 0.683 nan 8.290 nan 0.000 0.479 235 T N 0.723 115.356 114.554 0.131 0.000 2.897 235 T HA 0.207 4.571 4.350 0.024 0.000 0.294 235 T C 0.205 175.064 174.700 0.265 0.000 1.004 235 T CA -0.116 62.089 62.100 0.175 0.000 1.106 235 T CB 0.569 69.465 68.868 0.048 0.000 0.949 235 T HN 0.482 nan 8.240 nan 0.000 0.520 236 H N 2.829 122.055 119.070 0.261 0.000 2.929 236 H HA 0.346 4.916 4.556 0.023 0.000 0.317 236 H C -0.419 174.969 175.328 0.100 0.000 1.031 236 H CA -0.119 56.037 56.048 0.180 0.000 1.466 236 H CB 0.355 30.099 29.762 -0.029 0.000 1.482 236 H HN 0.425 nan 8.280 nan 0.000 0.561 237 V N 3.800 123.427 119.914 -0.479 0.000 2.656 237 V HA 0.385 4.519 4.120 0.024 0.000 0.307 237 V C -0.326 175.488 176.094 -0.468 0.000 1.051 237 V CA -1.183 60.894 62.300 -0.372 0.000 0.893 237 V CB 1.838 33.592 31.823 -0.115 0.000 0.999 237 V HN 0.724 nan 8.190 nan 0.000 0.426 238 N N 2.556 121.114 118.700 -0.236 0.000 2.538 238 N HA 0.709 5.463 4.740 0.024 0.000 0.292 238 N C -0.592 174.946 175.510 0.048 0.000 1.262 238 N CA -0.308 52.716 53.050 -0.043 0.000 0.976 238 N CB 1.730 40.273 38.487 0.094 0.000 1.161 238 N HN 1.044 nan 8.380 nan 0.000 0.598 239 I N -2.862 117.758 120.570 0.083 0.000 3.095 239 I HA 0.542 4.727 4.170 0.024 0.000 0.310 239 I C -0.264 175.934 176.117 0.134 0.000 1.196 239 I CA -0.923 60.449 61.300 0.119 0.000 0.985 239 I CB 1.974 40.044 38.000 0.115 0.000 1.250 239 I HN 0.442 nan 8.210 nan 0.000 0.446 240 S N 1.985 117.789 115.700 0.173 0.000 2.690 240 S HA 1.006 5.490 4.470 0.024 0.000 0.291 240 S C -0.149 174.559 174.600 0.180 0.000 1.138 240 S CA 0.010 58.321 58.200 0.184 0.000 1.013 240 S CB 1.533 64.886 63.200 0.256 0.000 1.053 240 S HN 1.444 nan 8.310 nan 0.000 0.539 241 G N -0.425 108.476 108.800 0.169 0.000 2.488 241 G HA2 0.775 4.749 3.960 0.024 0.000 0.301 241 G HA3 0.775 4.749 3.960 0.024 0.000 0.301 241 G C -1.381 173.620 174.900 0.169 0.000 1.339 241 G CA -0.311 44.896 45.100 0.179 0.000 0.803 241 G HN 1.528 nan 8.290 nan 0.000 0.482 242 A N -1.674 121.270 122.820 0.207 0.000 2.599 242 A HA 1.103 5.437 4.320 0.024 0.000 0.290 242 A C -0.640 177.088 177.584 0.239 0.000 1.101 242 A CA 0.241 52.384 52.037 0.178 0.000 0.674 242 A CB 1.284 20.355 19.000 0.118 0.000 1.277 242 A HN 2.582 nan 8.150 nan 0.000 0.419 243 A N -0.367 122.560 122.820 0.179 0.000 2.594 243 A HA 0.683 5.017 4.320 0.024 0.000 0.295 243 A C -1.106 176.539 177.584 0.102 0.000 1.071 243 A CA -0.420 51.726 52.037 0.181 0.000 0.685 243 A CB 0.934 20.038 19.000 0.172 0.000 1.285 243 A HN 1.602 nan 8.150 nan 0.000 0.405 244 V N 1.659 121.624 119.914 0.086 0.000 2.530 244 V HA 0.485 4.619 4.120 0.024 0.000 0.282 244 V C 1.119 177.214 176.094 0.003 0.000 1.048 244 V CA 0.221 62.541 62.300 0.033 0.000 0.997 244 V CB 0.977 32.816 31.823 0.028 0.000 0.987 244 V HN 1.335 nan 8.190 nan 0.000 0.477 245 A N 4.280 127.082 122.820 -0.030 0.000 2.445 245 A HA 0.541 4.876 4.320 0.024 0.000 0.242 245 A C 1.584 179.113 177.584 -0.091 0.000 1.075 245 A CA 0.348 52.346 52.037 -0.065 0.000 0.777 245 A CB 0.299 19.235 19.000 -0.108 0.000 1.013 245 A HN 1.325 nan 8.150 nan 0.000 0.493 246 A N 0.984 123.715 122.820 -0.148 0.000 1.940 246 A HA -0.140 4.194 4.320 0.024 0.000 0.219 246 A C 1.332 178.635 177.584 -0.468 0.000 1.176 246 A CA 1.760 53.605 52.037 -0.321 0.000 0.631 246 A CB -0.573 18.170 19.000 -0.429 0.000 0.814 246 A HN 0.845 nan 8.150 nan 0.000 0.446 247 H N -1.078 117.973 119.070 -0.031 0.000 2.469 247 H HA 0.471 5.041 4.556 0.024 0.000 0.286 247 H C 0.554 175.863 175.328 -0.032 0.000 1.106 247 H CA -0.128 55.904 56.048 -0.027 0.000 1.055 247 H CB -0.634 29.112 29.762 -0.027 0.000 1.618 247 H HN 0.482 nan 8.280 nan 0.000 0.559 248 A N 3.372 126.202 122.820 0.017 0.000 2.563 248 A HA 0.015 4.349 4.320 0.024 0.000 0.256 248 A C -0.832 176.768 177.584 0.027 0.000 1.056 248 A CA -0.642 51.398 52.037 0.005 0.000 0.775 248 A CB 0.342 19.337 19.000 -0.009 0.000 0.973 248 A HN 0.209 nan 8.150 nan 0.000 0.516 249 P HA -0.039 nan 4.420 nan 0.000 0.225 249 P C -0.013 177.305 177.300 0.029 0.000 1.156 249 P CA 0.834 63.953 63.100 0.031 0.000 0.787 249 P CB 0.226 31.945 31.700 0.031 0.000 0.802 250 N N 0.589 119.306 118.700 0.029 0.000 2.914 250 N HA 0.084 4.838 4.740 0.024 0.000 0.304 250 N C 1.018 176.547 175.510 0.031 0.000 1.727 250 N CA -0.207 52.863 53.050 0.033 0.000 0.986 250 N CB 1.091 39.605 38.487 0.043 0.000 1.297 250 N HN 0.169 nan 8.380 nan 0.000 0.490 251 K N 1.246 121.661 120.400 0.024 0.000 2.057 251 K HA -0.087 4.248 4.320 0.024 0.000 0.207 251 K C 1.849 178.464 176.600 0.024 0.000 1.049 251 K CA 1.316 57.615 56.287 0.019 0.000 0.931 251 K CB 0.163 32.671 32.500 0.014 0.000 0.714 251 K HN 0.282 nan 8.250 nan 0.000 0.440 252 A N 1.599 124.435 122.820 0.027 0.000 1.908 252 A HA -0.196 4.139 4.320 0.024 0.000 0.218 252 A C 1.765 179.379 177.584 0.050 0.000 1.181 252 A CA 1.881 53.938 52.037 0.032 0.000 0.627 252 A CB -0.626 18.391 19.000 0.028 0.000 0.818 252 A HN 0.386 nan 8.150 nan 0.000 0.445 253 N N 0.287 119.024 118.700 0.062 0.000 2.270 253 N HA -0.026 4.728 4.740 0.024 0.000 0.181 253 N C 1.808 177.372 175.510 0.090 0.000 1.016 253 N CA 1.343 54.456 53.050 0.105 0.000 0.870 253 N CB -0.555 37.998 38.487 0.110 0.000 0.979 253 N HN 0.477 nan 8.380 nan 0.000 0.431 254 A N 0.641 123.489 122.820 0.047 0.000 1.877 254 A HA -0.081 4.253 4.320 0.024 0.000 0.216 254 A C 2.426 180.012 177.584 0.002 0.000 1.186 254 A CA 1.347 53.394 52.037 0.016 0.000 0.620 254 A CB -0.771 18.236 19.000 0.011 0.000 0.822 254 A HN 0.095 nan 8.150 nan 0.000 0.443 255 V N 0.176 120.097 119.914 0.012 0.000 2.427 255 V HA -0.258 3.876 4.120 0.024 0.000 0.248 255 V C 2.416 178.517 176.094 0.011 0.000 1.051 255 V CA 2.265 64.563 62.300 -0.004 0.000 1.048 255 V CB -0.702 31.121 31.823 -0.000 0.000 0.666 255 V HN 0.531 nan 8.190 nan 0.000 0.456 256 K N -0.284 120.157 120.400 0.067 0.000 2.063 256 K HA -0.200 4.135 4.320 0.024 0.000 0.208 256 K C 2.125 178.812 176.600 0.145 0.000 1.048 256 K CA 1.545 57.922 56.287 0.150 0.000 0.928 256 K CB -0.400 32.242 32.500 0.236 0.000 0.713 256 K HN 0.288 nan 8.250 nan 0.000 0.442 257 L N 1.194 122.400 121.223 -0.028 0.000 2.056 257 L HA -0.128 4.226 4.340 0.024 0.000 0.207 257 L C 2.054 178.828 176.870 -0.160 0.000 1.078 257 L CA 1.350 55.958 54.840 -0.386 0.000 0.749 257 L CB -0.483 41.309 42.059 -0.446 0.000 0.901 257 L HN 0.083 nan 8.230 nan 0.000 0.433 258 L N -0.362 120.801 121.223 -0.101 0.000 2.093 258 L HA -0.160 4.195 4.340 0.024 0.000 0.208 258 L C 2.366 179.153 176.870 -0.138 0.000 1.085 258 L CA 1.699 56.469 54.840 -0.116 0.000 0.755 258 L CB -0.668 41.322 42.059 -0.115 0.000 0.904 258 L HN 0.395 nan 8.230 nan 0.000 0.435 259 E N -1.681 118.465 120.200 -0.091 0.000 2.110 259 E HA -0.286 4.079 4.350 0.024 0.000 0.193 259 E C 2.033 178.623 176.600 -0.016 0.000 0.988 259 E CA 1.469 57.823 56.400 -0.075 0.000 0.804 259 E CB -0.383 29.301 29.700 -0.026 0.000 0.745 259 E HN 0.622 nan 8.360 nan 0.000 0.458 260 Y N 1.409 121.677 120.300 -0.055 0.000 2.224 260 Y HA -0.181 4.383 4.550 0.024 0.000 0.289 260 Y C 1.811 177.669 175.900 -0.071 0.000 1.146 260 Y CA 1.272 59.367 58.100 -0.008 0.000 1.182 260 Y CB -0.176 38.321 38.460 0.061 0.000 0.983 260 Y HN -0.052 nan 8.280 nan 0.000 0.524 261 L N 0.022 121.095 121.223 -0.250 0.000 2.275 261 L HA -0.118 4.237 4.340 0.024 0.000 0.215 261 L C 2.014 178.661 176.870 -0.372 0.000 1.119 261 L CA 1.102 55.728 54.840 -0.356 0.000 0.790 261 L CB -0.451 41.463 42.059 -0.242 0.000 0.919 261 L HN 0.373 nan 8.230 nan 0.000 0.443 262 V N -4.404 115.342 119.914 -0.281 0.000 3.621 262 V HA 0.183 4.317 4.120 0.024 0.000 0.285 262 V C 1.182 177.166 176.094 -0.182 0.000 1.346 262 V CA -0.168 61.999 62.300 -0.221 0.000 1.104 262 V CB -0.386 31.331 31.823 -0.177 0.000 0.913 262 V HN 0.329 nan 8.190 nan 0.000 0.432 263 S N -0.137 115.430 115.700 -0.221 0.000 2.584 263 S HA 0.169 4.654 4.470 0.024 0.000 0.270 263 S C 1.086 175.594 174.600 -0.153 0.000 1.346 263 S CA 0.608 58.712 58.200 -0.159 0.000 1.018 263 S CB 1.372 64.486 63.200 -0.143 0.000 0.899 263 S HN 0.627 nan 8.310 nan 0.000 0.542 264 E N 1.694 121.841 120.200 -0.088 0.000 2.031 264 E HA -0.091 4.274 4.350 0.024 0.000 0.193 264 E C -0.914 175.641 176.600 -0.075 0.000 0.994 264 E CA 1.347 57.705 56.400 -0.070 0.000 0.800 264 E CB -1.181 28.495 29.700 -0.040 0.000 0.752 264 E HN 0.613 nan 8.360 nan 0.000 0.447 265 P HA -0.149 nan 4.420 nan 0.000 0.215 265 P C 0.944 178.196 177.300 -0.079 0.000 1.153 265 P CA 2.128 65.207 63.100 -0.035 0.000 0.853 265 P CB -0.083 31.634 31.700 0.029 0.000 0.788 266 A N -0.520 122.160 122.820 -0.233 0.000 1.898 266 A HA -0.203 4.131 4.320 0.024 0.000 0.216 266 A C 2.298 179.801 177.584 -0.135 0.000 1.181 266 A CA 1.263 53.113 52.037 -0.312 0.000 0.620 266 A CB -1.239 17.235 19.000 -0.877 0.000 0.819 266 A HN 0.089 nan 8.150 nan 0.000 0.442 267 Q N -0.361 119.349 119.800 -0.150 0.000 2.124 267 Q HA -0.137 4.218 4.340 0.024 0.000 0.202 267 Q C 2.210 178.202 176.000 -0.012 0.000 0.977 267 Q CA 2.018 57.779 55.803 -0.070 0.000 0.850 267 Q CB -0.801 27.879 28.738 -0.097 0.000 0.901 267 Q HN 0.694 nan 8.270 nan 0.000 0.429 268 T N 1.873 116.403 114.554 -0.040 0.000 2.684 268 T HA -0.128 4.236 4.350 0.024 0.000 0.267 268 T C 2.081 176.764 174.700 -0.029 0.000 1.036 268 T CA 1.086 63.162 62.100 -0.040 0.000 1.148 268 T CB -0.269 68.575 68.868 -0.040 0.000 0.863 268 T HN 0.186 nan 8.240 nan 0.000 0.436 269 L N -0.766 120.451 121.223 -0.010 0.000 2.072 269 L HA -0.020 4.335 4.340 0.024 0.000 0.205 269 L C 2.383 179.245 176.870 -0.012 0.000 1.079 269 L CA 1.317 56.149 54.840 -0.014 0.000 0.752 269 L CB -0.595 41.473 42.059 0.014 0.000 0.906 269 L HN 0.244 nan 8.230 nan 0.000 0.436 270 Y N 0.775 121.026 120.300 -0.082 0.000 2.128 270 Y HA -0.315 4.250 4.550 0.025 0.000 0.284 270 Y C 2.510 178.364 175.900 -0.076 0.000 1.154 270 Y CA 1.732 59.789 58.100 -0.071 0.000 1.149 270 Y CB -0.086 38.333 38.460 -0.069 0.000 0.976 270 Y HN 0.106 nan 8.280 nan 0.000 0.505 271 A N -0.423 122.462 122.820 0.109 0.000 1.898 271 A HA -0.173 4.161 4.320 0.024 0.000 0.214 271 A C 2.089 179.608 177.584 -0.107 0.000 1.183 271 A CA 1.416 53.475 52.037 0.037 0.000 0.622 271 A CB -0.829 18.198 19.000 0.045 0.000 0.824 271 A HN 0.566 nan 8.150 nan 0.000 0.444 272 Q N 0.133 119.847 119.800 -0.145 0.000 2.181 272 Q HA -0.102 4.252 4.340 0.024 0.000 0.205 272 Q C 1.946 177.660 176.000 -0.476 0.000 0.980 272 Q CA 2.047 57.693 55.803 -0.263 0.000 0.862 272 Q CB -0.541 28.087 28.738 -0.183 0.000 0.905 272 Q HN 0.572 nan 8.270 nan 0.000 0.429 273 A N 0.369 122.979 122.820 -0.350 0.000 1.908 273 A HA -0.183 4.152 4.320 0.024 0.000 0.218 273 A C 1.850 179.193 177.584 -0.401 0.000 1.181 273 A CA 1.849 53.673 52.037 -0.356 0.000 0.627 273 A CB -0.487 18.344 19.000 -0.281 0.000 0.818 273 A HN 0.508 nan 8.150 nan 0.000 0.445 274 N N -2.469 116.026 118.700 -0.341 0.000 2.282 274 N HA 0.164 4.918 4.740 0.024 0.000 0.240 274 N C -0.687 174.731 175.510 -0.154 0.000 1.182 274 N CA -0.537 52.403 53.050 -0.183 0.000 0.874 274 N CB -0.371 38.048 38.487 -0.112 0.000 1.126 274 N HN 0.373 nan 8.380 nan 0.000 0.516 275 Y N -0.607 119.591 120.300 -0.171 0.000 3.825 275 Y HA -0.316 4.249 4.550 0.024 0.000 0.221 275 Y C 0.196 176.128 175.900 0.053 0.000 1.195 275 Y CA 0.523 58.551 58.100 -0.120 0.000 1.699 275 Y CB -2.019 36.300 38.460 -0.235 0.000 1.531 275 Y HN 0.289 nan 8.280 nan 0.000 0.640 276 E N -1.053 119.237 120.200 0.151 0.000 2.359 276 E HA 0.331 4.695 4.350 0.024 0.000 0.255 276 E C -0.613 176.126 176.600 0.233 0.000 1.191 276 E CA -0.910 55.642 56.400 0.254 0.000 0.952 276 E CB 0.713 30.532 29.700 0.198 0.000 1.152 276 E HN 0.238 nan 8.360 nan 0.000 0.496 277 Y N 1.568 121.967 120.300 0.165 0.000 2.328 277 Y HA 0.247 4.811 4.550 0.023 0.000 0.337 277 Y C -2.167 173.801 175.900 0.113 0.000 1.008 277 Y CA -2.464 55.710 58.100 0.123 0.000 1.129 277 Y CB 1.057 39.589 38.460 0.119 0.000 1.185 277 Y HN 0.289 nan 8.280 nan 0.000 0.476 278 P HA -0.050 nan 4.420 nan 0.000 0.271 278 P C 0.557 177.960 177.300 0.172 0.000 1.218 278 P CA 0.142 63.284 63.100 0.071 0.000 0.780 278 P CB 1.762 33.432 31.700 -0.051 0.000 0.901 279 V N 2.614 122.598 119.914 0.117 0.000 2.548 279 V HA -0.079 4.055 4.120 0.024 0.000 0.249 279 V C 1.300 177.444 176.094 0.083 0.000 1.055 279 V CA 1.079 63.449 62.300 0.115 0.000 1.065 279 V CB -0.595 31.274 31.823 0.077 0.000 0.681 279 V HN 0.486 nan 8.190 nan 0.000 0.462 280 R N 0.802 121.321 120.500 0.033 0.000 2.389 280 R HA 0.444 4.799 4.340 0.024 0.000 0.295 280 R C 0.189 176.508 176.300 0.031 0.000 1.075 280 R CA 0.291 56.399 56.100 0.013 0.000 1.005 280 R CB 0.808 31.090 30.300 -0.030 0.000 0.987 280 R HN 0.441 nan 8.270 nan 0.000 0.452 281 A N 2.695 125.539 122.820 0.040 0.000 2.483 281 A HA 0.364 4.698 4.320 0.024 0.000 0.238 281 A C 1.116 178.711 177.584 0.019 0.000 1.070 281 A CA 0.543 52.609 52.037 0.048 0.000 0.770 281 A CB 0.008 19.035 19.000 0.045 0.000 1.008 281 A HN 1.134 nan 8.150 nan 0.000 0.497 282 G N 0.190 109.001 108.800 0.018 0.000 2.147 282 G HA2 -0.109 3.865 3.960 0.024 0.000 0.244 282 G HA3 -0.109 3.865 3.960 0.024 0.000 0.244 282 G C 0.038 174.925 174.900 -0.023 0.000 1.005 282 G CA 0.146 45.246 45.100 -0.000 0.000 0.713 282 G HN 1.363 nan 8.290 nan 0.000 0.515 283 V N 0.367 120.256 119.914 -0.043 0.000 2.439 283 V HA 0.475 4.610 4.120 0.024 0.000 0.282 283 V C 0.879 176.917 176.094 -0.093 0.000 1.039 283 V CA -0.776 61.484 62.300 -0.067 0.000 0.913 283 V CB 1.656 33.431 31.823 -0.080 0.000 0.983 283 V HN 0.445 nan 8.190 nan 0.000 0.460 284 K N 5.022 125.377 120.400 -0.075 0.000 2.472 284 K HA 0.188 4.522 4.320 0.024 0.000 0.280 284 K C -0.674 175.859 176.600 -0.112 0.000 1.028 284 K CA 0.451 56.691 56.287 -0.078 0.000 1.045 284 K CB -0.057 32.410 32.500 -0.055 0.000 0.902 284 K HN 0.562 nan 8.250 nan 0.000 0.478 285 L N 3.104 124.248 121.223 -0.133 0.000 2.379 285 L HA 0.265 4.619 4.340 0.024 0.000 0.269 285 L C 0.316 177.121 176.870 -0.108 0.000 1.084 285 L CA -1.095 53.645 54.840 -0.166 0.000 0.802 285 L CB 1.093 43.026 42.059 -0.211 0.000 1.175 285 L HN 0.761 nan 8.230 nan 0.000 0.448 286 D N 0.865 121.215 120.400 -0.083 0.000 2.506 286 D HA 0.032 4.686 4.640 0.024 0.000 0.234 286 D C 0.922 177.163 176.300 -0.098 0.000 1.143 286 D CA 0.708 54.687 54.000 -0.035 0.000 0.871 286 D CB 1.322 42.176 40.800 0.091 0.000 1.190 286 D HN 0.604 nan 8.370 nan 0.000 0.459 287 A N 2.948 125.718 122.820 -0.084 0.000 1.902 287 A HA -0.143 4.192 4.320 0.024 0.000 0.217 287 A C 2.262 179.734 177.584 -0.187 0.000 1.181 287 A CA 1.545 53.516 52.037 -0.109 0.000 0.623 287 A CB -0.688 18.268 19.000 -0.073 0.000 0.818 287 A HN 0.524 nan 8.150 nan 0.000 0.443 288 V N -0.361 119.414 119.914 -0.232 0.000 2.295 288 V HA -0.240 3.895 4.120 0.024 0.000 0.246 288 V C 2.574 178.182 176.094 -0.810 0.000 1.049 288 V CA 2.013 64.088 62.300 -0.375 0.000 1.024 288 V CB -0.859 30.771 31.823 -0.320 0.000 0.648 288 V HN 0.376 nan 8.190 nan 0.000 0.447 289 V N 0.420 119.920 119.914 -0.690 0.000 2.332 289 V HA -0.277 3.858 4.120 0.024 0.000 0.248 289 V C 2.728 178.485 176.094 -0.562 0.000 1.055 289 V CA 2.038 63.837 62.300 -0.835 0.000 1.038 289 V CB -1.213 30.466 31.823 -0.241 0.000 0.651 289 V HN 0.567 nan 8.190 nan 0.000 0.450 290 A N 0.734 123.374 122.820 -0.301 0.000 1.978 290 A HA -0.223 4.111 4.320 0.024 0.000 0.220 290 A C 2.513 180.032 177.584 -0.108 0.000 1.170 290 A CA 2.196 54.152 52.037 -0.134 0.000 0.636 290 A CB -0.763 18.179 19.000 -0.097 0.000 0.810 290 A HN 0.715 nan 8.150 nan 0.000 0.448 291 S N -0.760 114.821 115.700 -0.199 0.000 2.474 291 S HA -0.071 4.414 4.470 0.024 0.000 0.235 291 S C 1.593 176.258 174.600 0.108 0.000 0.997 291 S CA 0.916 59.078 58.200 -0.065 0.000 0.949 291 S CB -0.986 62.171 63.200 -0.071 0.000 0.766 291 S HN 0.570 nan 8.310 nan 0.000 0.517 292 F N 2.398 122.365 119.950 0.028 0.000 2.604 292 F HA 0.250 4.790 4.527 0.023 0.000 0.298 292 F C 1.908 177.725 175.800 0.027 0.000 1.131 292 F CA -0.031 57.983 58.000 0.024 0.000 1.457 292 F CB -0.547 38.476 39.000 0.038 0.000 1.095 292 F HN 0.597 nan 8.300 nan 0.000 0.574 293 G N 0.808 109.724 108.800 0.194 0.000 2.698 293 G HA2 -0.197 3.778 3.960 0.024 0.000 0.225 293 G HA3 -0.197 3.778 3.960 0.024 0.000 0.225 293 G C -2.726 172.249 174.900 0.126 0.000 1.345 293 G CA -1.139 44.036 45.100 0.124 0.000 0.871 293 G HN 0.011 nan 8.290 nan 0.000 0.540 294 P HA 0.441 nan 4.420 nan 0.000 0.271 294 P C -0.462 176.865 177.300 0.045 0.000 1.220 294 P CA -0.212 62.934 63.100 0.075 0.000 0.768 294 P CB 1.322 33.053 31.700 0.052 0.000 0.848 295 L N 3.403 124.632 121.223 0.010 0.000 2.264 295 L HA 0.462 4.816 4.340 0.024 0.000 0.289 295 L C 0.022 176.846 176.870 -0.077 0.000 1.044 295 L CA -0.499 54.280 54.840 -0.101 0.000 0.807 295 L CB 0.803 42.627 42.059 -0.391 0.000 1.192 295 L HN 0.157 nan 8.230 nan 0.000 0.425 296 K N 4.222 124.592 120.400 -0.049 0.000 2.293 296 K HA 0.505 4.839 4.320 0.024 0.000 0.267 296 K C -1.409 175.181 176.600 -0.016 0.000 1.010 296 K CA -0.438 55.837 56.287 -0.020 0.000 0.875 296 K CB 1.047 33.548 32.500 0.002 0.000 1.106 296 K HN 0.450 nan 8.250 nan 0.000 0.450 297 V N 3.931 123.837 119.914 -0.014 0.000 2.498 297 V HA 0.086 4.220 4.120 0.024 0.000 0.279 297 V C 0.200 176.334 176.094 0.067 0.000 1.048 297 V CA -0.818 61.486 62.300 0.008 0.000 0.967 297 V CB 1.168 32.986 31.823 -0.008 0.000 0.988 297 V HN 0.793 nan 8.190 nan 0.000 0.473 298 D N 3.651 124.126 120.400 0.124 0.000 2.586 298 D HA -0.078 4.577 4.640 0.024 0.000 0.234 298 D C 1.520 177.901 176.300 0.135 0.000 1.132 298 D CA 0.829 54.943 54.000 0.190 0.000 0.860 298 D CB 1.364 42.355 40.800 0.318 0.000 1.159 298 D HN 0.824 nan 8.370 nan 0.000 0.490 299 T N 1.691 116.322 114.554 0.128 0.000 3.072 299 T HA -0.088 4.276 4.350 0.024 0.000 0.266 299 T C 1.286 176.033 174.700 0.079 0.000 1.127 299 T CA -0.437 61.717 62.100 0.090 0.000 1.107 299 T CB -0.131 68.782 68.868 0.074 0.000 0.910 299 T HN 0.291 nan 8.240 nan 0.000 0.513 300 L N 3.314 124.594 121.223 0.096 0.000 2.615 300 L HA 0.224 4.579 4.340 0.024 0.000 0.284 300 L C -2.408 174.479 176.870 0.028 0.000 1.237 300 L CA -1.463 53.382 54.840 0.008 0.000 0.905 300 L CB -0.041 41.960 42.059 -0.096 0.000 1.149 300 L HN -0.014 nan 8.230 nan 0.000 0.499 301 P HA -0.032 nan 4.420 nan 0.000 0.262 301 P C 0.807 178.157 177.300 0.083 0.000 1.199 301 P CA -0.029 63.111 63.100 0.066 0.000 0.763 301 P CB 0.531 32.265 31.700 0.057 0.000 0.790 302 V N 1.931 121.923 119.914 0.130 0.000 2.867 302 V HA -0.207 3.928 4.120 0.024 0.000 0.260 302 V C 1.960 178.092 176.094 0.064 0.000 1.099 302 V CA 1.759 64.114 62.300 0.092 0.000 1.122 302 V CB -1.862 30.012 31.823 0.085 0.000 0.708 302 V HN 0.473 nan 8.190 nan 0.000 0.490 303 A N 0.325 123.225 122.820 0.132 0.000 2.024 303 A HA -0.181 4.153 4.320 0.024 0.000 0.220 303 A C 2.164 179.771 177.584 0.038 0.000 1.164 303 A CA 1.741 53.826 52.037 0.080 0.000 0.643 303 A CB -0.516 18.602 19.000 0.195 0.000 0.806 303 A HN 0.596 nan 8.150 nan 0.000 0.451 304 E N -0.081 120.154 120.200 0.058 0.000 2.160 304 E HA -0.186 4.178 4.350 0.024 0.000 0.195 304 E C 1.865 178.546 176.600 0.135 0.000 0.991 304 E CA 1.128 57.585 56.400 0.095 0.000 0.810 304 E CB -0.374 29.372 29.700 0.078 0.000 0.742 304 E HN 0.780 nan 8.360 nan 0.000 0.466 305 I N 1.038 121.654 120.570 0.077 0.000 2.226 305 I HA -0.260 3.924 4.170 0.024 0.000 0.245 305 I C 2.521 178.669 176.117 0.052 0.000 1.100 305 I CA 1.137 62.487 61.300 0.084 0.000 1.374 305 I CB -0.302 37.753 38.000 0.092 0.000 1.057 305 I HN 0.004 nan 8.210 nan 0.000 0.413 306 A N 0.564 123.382 122.820 -0.003 0.000 1.930 306 A HA -0.248 4.087 4.320 0.024 0.000 0.217 306 A C 2.385 179.935 177.584 -0.055 0.000 1.175 306 A CA 1.776 53.788 52.037 -0.042 0.000 0.627 306 A CB -0.517 18.430 19.000 -0.089 0.000 0.815 306 A HN 0.360 nan 8.150 nan 0.000 0.443 307 K N -1.617 118.735 120.400 -0.079 0.000 2.063 307 K HA -0.172 4.163 4.320 0.024 0.000 0.208 307 K C 0.994 177.411 176.600 -0.305 0.000 1.048 307 K CA 1.793 57.947 56.287 -0.222 0.000 0.928 307 K CB -0.265 32.039 32.500 -0.328 0.000 0.713 307 K HN 0.586 nan 8.250 nan 0.000 0.442 308 Y N -0.555 119.716 120.300 -0.049 0.000 2.485 308 Y HA 0.165 4.729 4.550 0.024 0.000 0.260 308 Y C 1.856 177.730 175.900 -0.042 0.000 1.173 308 Y CA -0.455 57.616 58.100 -0.050 0.000 1.252 308 Y CB 0.502 38.921 38.460 -0.068 0.000 1.123 308 Y HN 0.000 nan 8.280 nan 0.000 0.524 309 R N 1.375 121.913 120.500 0.063 0.000 2.073 309 R HA -0.148 4.206 4.340 0.024 0.000 0.234 309 R C 2.243 178.555 176.300 0.020 0.000 1.134 309 R CA 1.692 57.813 56.100 0.034 0.000 0.952 309 R CB -0.146 30.158 30.300 0.005 0.000 0.850 309 R HN 0.175 nan 8.270 nan 0.000 0.433 310 K N -0.086 120.318 120.400 0.005 0.000 2.057 310 K HA -0.196 4.139 4.320 0.024 0.000 0.206 310 K C 2.080 178.690 176.600 0.017 0.000 1.050 310 K CA 1.657 57.945 56.287 0.001 0.000 0.935 310 K CB -0.066 32.426 32.500 -0.014 0.000 0.715 310 K HN 0.275 nan 8.250 nan 0.000 0.439 311 Q N -0.019 119.803 119.800 0.037 0.000 2.096 311 Q HA -0.181 4.174 4.340 0.024 0.000 0.204 311 Q C 1.847 177.878 176.000 0.052 0.000 0.982 311 Q CA 1.640 57.478 55.803 0.059 0.000 0.850 311 Q CB -0.142 28.666 28.738 0.117 0.000 0.901 311 Q HN 0.429 nan 8.270 nan 0.000 0.422 312 A N -0.050 122.800 122.820 0.051 0.000 1.877 312 A HA -0.188 4.146 4.320 0.024 0.000 0.216 312 A C 2.175 179.764 177.584 0.009 0.000 1.186 312 A CA 1.785 53.836 52.037 0.024 0.000 0.620 312 A CB -1.016 17.992 19.000 0.014 0.000 0.822 312 A HN 0.459 nan 8.150 nan 0.000 0.443 313 S N -0.455 115.249 115.700 0.007 0.000 2.370 313 S HA -0.213 4.271 4.470 0.024 0.000 0.226 313 S C 1.867 176.473 174.600 0.010 0.000 1.033 313 S CA 1.817 60.017 58.200 0.000 0.000 1.011 313 S CB -0.374 62.824 63.200 -0.003 0.000 0.852 313 S HN 0.652 nan 8.310 nan 0.000 0.457 314 E N 0.381 120.591 120.200 0.016 0.000 2.150 314 E HA -0.018 4.347 4.350 0.024 0.000 0.193 314 E C 2.109 178.726 176.600 0.029 0.000 0.985 314 E CA 0.936 57.349 56.400 0.022 0.000 0.814 314 E CB -0.163 29.549 29.700 0.021 0.000 0.752 314 E HN 0.467 nan 8.360 nan 0.000 0.466 315 L N 0.419 121.661 121.223 0.031 0.000 2.056 315 L HA -0.163 4.191 4.340 0.024 0.000 0.207 315 L C 2.393 179.291 176.870 0.047 0.000 1.078 315 L CA 0.710 55.575 54.840 0.042 0.000 0.749 315 L CB -0.234 41.852 42.059 0.045 0.000 0.901 315 L HN 0.086 nan 8.230 nan 0.000 0.433 316 V N -0.038 119.889 119.914 0.022 0.000 2.332 316 V HA -0.351 3.784 4.120 0.024 0.000 0.248 316 V C 2.099 178.239 176.094 0.077 0.000 1.055 316 V CA 2.260 64.569 62.300 0.015 0.000 1.038 316 V CB -0.471 31.315 31.823 -0.061 0.000 0.651 316 V HN 0.486 nan 8.190 nan 0.000 0.450 317 D N -0.319 120.114 120.400 0.055 0.000 2.144 317 D HA -0.178 4.476 4.640 0.024 0.000 0.200 317 D C 2.236 178.571 176.300 0.059 0.000 0.978 317 D CA 1.194 55.229 54.000 0.058 0.000 0.833 317 D CB -0.152 40.671 40.800 0.039 0.000 0.961 317 D HN 0.352 nan 8.370 nan 0.000 0.470 318 K N 0.041 120.473 120.400 0.054 0.000 2.063 318 K HA -0.149 4.185 4.320 0.024 0.000 0.208 318 K C 1.882 178.518 176.600 0.060 0.000 1.048 318 K CA 1.704 58.022 56.287 0.050 0.000 0.928 318 K CB -0.106 32.423 32.500 0.047 0.000 0.713 318 K HN 0.220 nan 8.250 nan 0.000 0.442 319 V N -2.203 117.761 119.914 0.084 0.000 3.461 319 V HA 0.243 4.377 4.120 0.024 0.000 0.267 319 V C 0.851 177.001 176.094 0.093 0.000 1.186 319 V CA 0.675 63.031 62.300 0.095 0.000 1.154 319 V CB -0.632 31.270 31.823 0.133 0.000 0.802 319 V HN 0.440 nan 8.190 nan 0.000 0.474 320 G N 0.236 109.094 108.800 0.096 0.000 2.295 320 G HA2 -0.364 3.611 3.960 0.024 0.000 0.287 320 G HA3 -0.364 3.611 3.960 0.024 0.000 0.287 320 G C 0.257 175.214 174.900 0.094 0.000 1.055 320 G CA 0.602 45.748 45.100 0.077 0.000 0.922 320 G HN 0.703 nan 8.290 nan 0.000 0.503 321 F N 0.387 120.335 119.950 -0.003 0.000 2.154 321 F HA -0.055 4.486 4.527 0.024 0.000 0.301 321 F C 1.903 177.693 175.800 -0.016 0.000 1.087 321 F CA 2.194 60.186 58.000 -0.014 0.000 1.274 321 F CB 0.263 39.260 39.000 -0.004 0.000 1.009 321 F HN 0.245 nan 8.300 nan 0.000 0.485 322 D N -0.211 120.275 120.400 0.144 0.000 2.340 322 D HA 0.003 4.657 4.640 0.024 0.000 0.220 322 D C 0.332 176.623 176.300 -0.015 0.000 1.039 322 D CA 0.145 54.182 54.000 0.062 0.000 0.866 322 D CB -0.392 40.475 40.800 0.111 0.000 0.913 322 D HN 0.232 nan 8.370 nan 0.000 0.523 323 N N 0.000 118.680 118.700 -0.034 0.000 1.763 323 N HA 0.000 4.754 4.740 0.024 0.000 0.220 323 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 323 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 323 N HN 0.000 nan 8.380 nan 0.000 0.667