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 1ftk_1_A DATA FIRST_RESID 16 DATA SEQUENCE KTVVVTTILE SPYVMMKKXX XMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKXXXXXXX XXESAEDLSK QTEIAYGTLD SGSTKEFFRR DATA SEQUENCE SKIAVFDKMW TYMRSAEPSV FVRTTAEGVA RVRKSKGKYA YLLESTMNEY DATA SEQUENCE IEQRKPcDTM KVGGNLDSKG YGIATPKGSS LGNAVNLAVL KLNEQGLLDK DATA SEQUENCE LKNKWWYDKG Ec 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.620 176.600 0.033 0.000 0.988 16 K CA 0.000 56.298 56.287 0.019 0.000 0.838 16 K CB 0.000 nan 32.500 nan 0.000 1.064 17 T N 2.464 117.031 114.554 0.022 0.000 2.728 17 T HA 0.550 4.883 4.350 -0.028 0.000 0.296 17 T C -0.236 174.469 174.700 0.009 0.000 0.940 17 T CA -0.189 61.933 62.100 0.036 0.000 1.013 17 T CB 1.006 69.886 68.868 0.020 0.000 0.912 17 T HN 0.410 nan 8.240 nan 0.000 0.484 18 V N 5.014 124.931 119.914 0.005 0.000 2.555 18 V HA 0.152 4.255 4.120 -0.028 0.000 0.286 18 V C 0.416 176.499 176.094 -0.018 0.000 1.044 18 V CA -0.499 61.734 62.300 -0.112 0.000 1.026 18 V CB 1.300 32.858 31.823 -0.443 0.000 0.981 18 V HN 0.631 nan 8.190 nan 0.000 0.480 19 V N 6.612 126.497 119.914 -0.048 0.000 2.389 19 V HA 0.222 4.325 4.120 -0.028 0.000 0.264 19 V C 0.073 176.152 176.094 -0.025 0.000 1.049 19 V CA -0.265 62.027 62.300 -0.013 0.000 0.932 19 V CB 1.296 33.105 31.823 -0.025 0.000 1.011 19 V HN 0.608 nan 8.190 nan 0.000 0.475 20 V N 4.345 124.274 119.914 0.025 0.000 2.370 20 V HA 0.350 4.454 4.120 -0.028 0.000 0.283 20 V C 0.449 176.526 176.094 -0.028 0.000 1.023 20 V CA -0.271 62.028 62.300 -0.001 0.000 0.857 20 V CB 1.652 33.507 31.823 0.053 0.000 0.985 20 V HN 0.881 nan 8.190 nan 0.000 0.443 21 T N 3.812 118.328 114.554 -0.062 0.000 2.837 21 T HA 0.599 4.932 4.350 -0.028 0.000 0.285 21 T C -0.159 174.472 174.700 -0.114 0.000 0.984 21 T CA 0.141 62.191 62.100 -0.084 0.000 1.049 21 T CB 1.285 70.103 68.868 -0.082 0.000 0.947 21 T HN 0.934 nan 8.240 nan 0.000 0.472 22 T N 3.576 118.039 114.554 -0.151 0.000 2.647 22 T HA 0.746 5.079 4.350 -0.028 0.000 0.295 22 T C -1.734 172.829 174.700 -0.229 0.000 1.126 22 T CA -0.645 61.342 62.100 -0.189 0.000 1.040 22 T CB 1.098 69.851 68.868 -0.191 0.000 1.472 22 T HN 0.711 nan 8.240 nan 0.000 0.500 23 I N 0.874 121.299 120.570 -0.242 0.000 2.841 23 I HA 0.480 4.633 4.170 -0.028 0.000 0.298 23 I C -1.467 174.560 176.117 -0.151 0.000 1.304 23 I CA -1.151 60.010 61.300 -0.232 0.000 1.019 23 I CB 1.782 39.546 38.000 -0.394 0.000 1.282 23 I HN 0.580 nan 8.210 nan 0.000 0.432 24 L N 5.215 126.385 121.223 -0.087 0.000 2.369 24 L HA 0.381 4.704 4.340 -0.028 0.000 0.279 24 L C -0.653 176.233 176.870 0.026 0.000 1.108 24 L CA 0.321 55.148 54.840 -0.021 0.000 0.852 24 L CB 0.344 42.415 42.059 0.020 0.000 1.169 24 L HN 0.483 nan 8.230 nan 0.000 0.452 25 E N 2.299 122.528 120.200 0.048 0.000 2.428 25 E HA 0.215 4.548 4.350 -0.028 0.000 0.307 25 E C -1.281 175.372 176.600 0.088 0.000 0.902 25 E CA -0.294 56.172 56.400 0.110 0.000 0.799 25 E CB 1.431 31.229 29.700 0.162 0.000 1.351 25 E HN 0.410 nan 8.360 nan 0.000 0.392 26 S N 5.800 121.484 115.700 -0.026 0.000 2.549 26 S HA 0.255 4.709 4.470 -0.028 0.000 0.283 26 S C -1.835 172.290 174.600 -0.793 0.000 1.320 26 S CA -0.627 57.405 58.200 -0.281 0.000 1.058 26 S CB 0.878 64.015 63.200 -0.105 0.000 0.882 26 S HN 0.502 nan 8.310 nan 0.000 0.498 27 P HA 0.190 nan 4.420 nan 0.000 0.266 27 P C -0.081 176.709 177.300 -0.851 0.000 1.561 27 P CA -0.051 62.455 63.100 -0.990 0.000 1.089 27 P CB -0.006 31.034 31.700 -1.100 0.000 1.534 28 Y N 0.062 120.108 120.300 -0.424 0.000 2.153 28 Y HA 0.007 4.540 4.550 -0.028 0.000 0.289 28 Y C 1.411 177.145 175.900 -0.277 0.000 1.127 28 Y CA 0.911 58.862 58.100 -0.248 0.000 1.131 28 Y CB -0.340 38.045 38.460 -0.126 0.000 0.995 28 Y HN -0.259 nan 8.280 nan 0.000 0.505 29 V N 1.354 121.232 119.914 -0.060 0.000 2.612 29 V HA 0.383 4.486 4.120 -0.028 0.000 0.301 29 V C -0.609 175.455 176.094 -0.051 0.000 1.059 29 V CA -0.920 61.326 62.300 -0.091 0.000 0.886 29 V CB 1.698 33.455 31.823 -0.111 0.000 1.007 29 V HN 0.124 nan 8.190 nan 0.000 0.426 30 M N 4.411 124.007 119.600 -0.007 0.000 2.575 30 M HA 0.650 5.113 4.480 -0.028 0.000 0.284 30 M C -1.123 175.269 176.300 0.152 0.000 1.253 30 M CA -0.823 54.509 55.300 0.054 0.000 0.861 30 M CB 2.456 35.060 32.600 0.005 0.000 1.733 30 M HN 0.320 nan 8.290 nan 0.000 0.462 31 M N 1.852 121.530 119.600 0.130 0.000 2.162 31 M HA 0.303 4.766 4.480 -0.028 0.000 0.356 31 M C -0.274 176.057 176.300 0.052 0.000 1.303 31 M CA 0.036 55.387 55.300 0.086 0.000 1.116 31 M CB 0.058 32.691 32.600 0.055 0.000 1.632 31 M HN 0.506 nan 8.290 nan 0.000 0.469 32 K N 2.427 122.840 120.400 0.022 0.000 2.484 32 K HA 0.154 4.457 4.320 -0.028 0.000 0.280 32 K C 0.677 177.295 176.600 0.029 0.000 1.013 32 K CA 0.242 56.553 56.287 0.038 0.000 1.029 32 K CB 0.195 32.706 32.500 0.020 0.000 0.902 32 K HN 0.713 nan 8.250 nan 0.000 0.481 38 L N 0.662 121.856 121.223 -0.049 0.000 2.304 38 L HA 0.940 5.263 4.340 -0.028 0.000 0.268 38 L C 0.427 177.253 176.870 -0.074 0.000 1.010 38 L CA -0.423 54.382 54.840 -0.060 0.000 0.813 38 L CB 1.659 43.673 42.059 -0.074 0.000 1.315 38 L HN 0.179 nan 8.230 nan 0.000 0.445 39 E N -0.417 119.740 120.200 -0.071 0.000 2.429 39 E HA 0.662 4.996 4.350 -0.028 0.000 0.276 39 E C 0.080 176.640 176.600 -0.067 0.000 0.953 39 E CA -0.377 55.983 56.400 -0.068 0.000 0.787 39 E CB 1.324 nan 29.700 nan 0.000 1.307 39 E HN 1.127 nan 8.360 nan 0.000 0.458 40 G N 0.967 109.737 108.800 -0.049 0.000 2.582 40 G HA2 -0.338 3.605 3.960 -0.028 0.000 0.288 40 G HA3 -0.338 3.605 3.960 -0.028 0.000 0.288 40 G C 0.895 175.801 174.900 0.010 0.000 1.247 40 G CA 0.709 45.801 45.100 -0.012 0.000 0.972 40 G HN 0.984 nan 8.290 nan 0.000 0.557 41 N N 1.260 119.987 118.700 0.045 0.000 2.272 41 N HA -0.054 4.669 4.740 -0.028 0.000 0.185 41 N C 1.889 177.458 175.510 0.097 0.000 1.014 41 N CA 1.518 54.651 53.050 0.138 0.000 0.870 41 N CB -0.230 38.282 38.487 0.041 0.000 0.975 41 N HN 0.591 nan 8.380 nan 0.000 0.433 42 E N 0.616 120.816 120.200 -0.001 0.000 2.472 42 E HA -0.058 4.275 4.350 -0.028 0.000 0.200 42 E C 1.548 178.096 176.600 -0.087 0.000 1.046 42 E CA 0.229 56.620 56.400 -0.016 0.000 0.871 42 E CB -0.038 29.649 29.700 -0.021 0.000 0.806 42 E HN 0.444 nan 8.360 nan 0.000 0.533 43 R N -0.498 119.851 120.500 -0.253 0.000 2.189 43 R HA -0.019 4.304 4.340 -0.028 0.000 0.218 43 R C 0.358 176.392 176.300 -0.444 0.000 1.074 43 R CA 0.597 56.438 56.100 -0.432 0.000 0.991 43 R CB 0.098 29.951 30.300 -0.745 0.000 0.883 43 R HN 0.154 nan 8.270 nan 0.000 0.457 44 Y N 0.613 120.928 120.300 0.024 0.000 2.457 44 Y HA 0.271 4.805 4.550 -0.026 0.000 0.333 44 Y C 0.226 176.142 175.900 0.026 0.000 1.119 44 Y CA -1.164 56.946 58.100 0.017 0.000 1.143 44 Y CB 1.321 39.787 38.460 0.010 0.000 1.230 44 Y HN 0.006 nan 8.280 nan 0.000 0.469 45 E N 0.206 120.509 120.200 0.171 0.000 2.413 45 E HA 0.815 5.148 4.350 -0.028 0.000 0.277 45 E C -0.816 175.662 176.600 -0.203 0.000 0.958 45 E CA -1.216 55.240 56.400 0.093 0.000 0.779 45 E CB 2.525 32.357 29.700 0.219 0.000 1.278 45 E HN 0.911 nan 8.360 nan 0.000 0.456 46 G N 0.193 108.647 108.800 -0.578 0.000 2.351 46 G HA2 -0.133 3.810 3.960 -0.028 0.000 0.353 46 G HA3 -0.133 3.810 3.960 -0.028 0.000 0.353 46 G C -0.507 173.708 174.900 -1.141 0.000 1.358 46 G CA -0.338 43.880 45.100 -1.470 0.000 0.995 46 G HN 0.670 nan 8.290 nan 0.000 0.611 47 Y N -0.110 119.329 120.300 -1.435 0.000 2.069 47 Y HA -0.238 4.297 4.550 -0.025 0.000 0.278 47 Y C 3.036 178.821 175.900 -0.192 0.000 1.175 47 Y CA 3.281 61.059 58.100 -0.536 0.000 1.134 47 Y CB -0.335 38.041 38.460 -0.141 0.000 0.965 47 Y HN 0.569 nan 8.280 nan 0.000 0.498 48 C N -0.981 118.364 119.300 0.076 0.000 2.432 48 C HA -0.081 4.362 4.460 -0.028 0.000 0.282 48 C C 2.699 177.617 174.990 -0.120 0.000 1.388 48 C CA 0.794 59.808 59.018 -0.006 0.000 1.777 48 C CB -1.119 26.663 27.740 0.070 0.000 1.882 48 C HN 0.532 nan 8.230 nan 0.000 0.520 49 V N 0.982 120.829 119.914 -0.111 0.000 2.379 49 V HA -0.145 3.958 4.120 -0.028 0.000 0.245 49 V C 2.090 178.172 176.094 -0.021 0.000 1.044 49 V CA 2.051 64.332 62.300 -0.032 0.000 1.036 49 V CB -0.593 31.243 31.823 0.021 0.000 0.664 49 V HN 0.424 nan 8.190 nan 0.000 0.453 50 D N 0.017 120.391 120.400 -0.042 0.000 2.117 50 D HA -0.126 4.498 4.640 -0.028 0.000 0.198 50 D C 1.939 178.155 176.300 -0.140 0.000 0.982 50 D CA 1.003 54.992 54.000 -0.018 0.000 0.828 50 D CB -0.255 40.594 40.800 0.082 0.000 0.967 50 D HN 0.321 nan 8.370 nan 0.000 0.464 51 L N 0.869 121.924 121.223 -0.280 0.000 2.083 51 L HA -0.051 4.272 4.340 -0.028 0.000 0.209 51 L C 2.075 178.787 176.870 -0.264 0.000 1.083 51 L CA 1.624 56.263 54.840 -0.336 0.000 0.752 51 L CB -0.718 41.040 42.059 -0.501 0.000 0.899 51 L HN -0.033 nan 8.230 nan 0.000 0.433 52 A N -0.437 122.235 122.820 -0.246 0.000 1.902 52 A HA -0.112 4.191 4.320 -0.028 0.000 0.217 52 A C 2.463 179.809 177.584 -0.397 0.000 1.181 52 A CA 1.828 53.665 52.037 -0.333 0.000 0.623 52 A CB -1.197 17.611 19.000 -0.320 0.000 0.818 52 A HN 0.565 nan 8.150 nan 0.000 0.443 53 A N -0.555 122.169 122.820 -0.161 0.000 1.902 53 A HA -0.156 4.148 4.320 -0.028 0.000 0.217 53 A C 1.981 179.505 177.584 -0.100 0.000 1.181 53 A CA 1.682 53.708 52.037 -0.019 0.000 0.623 53 A CB -0.407 18.645 19.000 0.087 0.000 0.818 53 A HN 0.493 nan 8.150 nan 0.000 0.443 54 E N -0.097 120.031 120.200 -0.120 0.000 2.072 54 E HA -0.174 4.159 4.350 -0.028 0.000 0.191 54 E C 2.039 178.558 176.600 -0.135 0.000 0.985 54 E CA 1.584 57.921 56.400 -0.105 0.000 0.801 54 E CB -0.440 29.200 29.700 -0.101 0.000 0.750 54 E HN 0.877 nan 8.360 nan 0.000 0.452 55 I N -1.117 119.336 120.570 -0.197 0.000 2.315 55 I HA -0.048 4.105 4.170 -0.028 0.000 0.248 55 I C 2.327 178.211 176.117 -0.388 0.000 1.117 55 I CA 1.568 62.752 61.300 -0.193 0.000 1.404 55 I CB -0.360 37.560 38.000 -0.133 0.000 1.071 55 I HN -0.115 nan 8.210 nan 0.000 0.419 56 A N 1.346 123.781 122.820 -0.642 0.000 1.898 56 A HA -0.092 4.212 4.320 -0.028 0.000 0.216 56 A C 2.577 179.807 177.584 -0.591 0.000 1.181 56 A CA 2.715 54.042 52.037 -1.183 0.000 0.620 56 A CB -1.118 17.440 19.000 -0.737 0.000 0.819 56 A HN 0.521 nan 8.150 nan 0.000 0.442 57 K N -0.437 119.800 120.400 -0.271 0.000 2.002 57 K HA -0.216 4.087 4.320 -0.028 0.000 0.209 57 K C 1.992 178.520 176.600 -0.119 0.000 1.048 57 K CA 2.194 58.398 56.287 -0.138 0.000 0.930 57 K CB -1.302 nan 32.500 nan 0.000 0.714 57 K HN 0.857 nan 8.250 nan 0.000 0.438 58 H N -0.520 118.450 119.070 -0.167 0.000 2.290 58 H HA -0.094 4.447 4.556 -0.026 0.000 0.298 58 H C 2.061 177.327 175.328 -0.104 0.000 1.087 58 H CA 2.425 58.407 56.048 -0.110 0.000 1.291 58 H CB -0.485 29.226 29.762 -0.086 0.000 1.369 58 H HN 0.472 nan 8.280 nan 0.000 0.492 59 C N 0.487 119.778 119.300 -0.014 0.000 2.472 59 C HA 0.239 4.682 4.460 -0.028 0.000 0.278 59 C C 1.545 176.521 174.990 -0.024 0.000 1.447 59 C CA 0.753 59.785 59.018 0.022 0.000 1.773 59 C CB -1.143 26.690 27.740 0.155 0.000 1.793 59 C HN 0.946 nan 8.230 nan 0.000 0.544 60 G N 1.483 110.201 108.800 -0.138 0.000 2.324 60 G HA2 -0.209 3.735 3.960 -0.028 0.000 0.292 60 G HA3 -0.209 3.735 3.960 -0.028 0.000 0.292 60 G C -0.396 174.551 174.900 0.079 0.000 1.079 60 G CA 0.413 45.483 45.100 -0.051 0.000 1.026 60 G HN 0.802 nan 8.290 nan 0.000 0.506 61 F N -1.796 118.192 119.950 0.062 0.000 2.599 61 F HA 0.886 5.396 4.527 -0.029 0.000 0.311 61 F C -0.360 175.528 175.800 0.146 0.000 1.076 61 F CA -2.833 55.216 58.000 0.081 0.000 0.937 61 F CB 1.394 40.435 39.000 0.069 0.000 1.282 61 F HN 0.119 nan 8.300 nan 0.000 0.460 62 K N 1.697 122.378 120.400 0.469 0.000 2.118 62 K HA 0.585 4.889 4.320 -0.028 0.000 0.267 62 K C -1.648 175.228 176.600 0.460 0.000 0.991 62 K CA -0.595 55.884 56.287 0.321 0.000 0.916 62 K CB 1.233 33.815 32.500 0.136 0.000 1.041 62 K HN 0.823 nan 8.250 nan 0.000 0.455 63 Y N -0.608 119.825 120.300 0.221 0.000 2.597 63 Y HA 0.481 5.016 4.550 -0.026 0.000 0.340 63 Y C -1.611 174.347 175.900 0.097 0.000 1.097 63 Y CA -1.293 56.908 58.100 0.169 0.000 1.037 63 Y CB 1.257 39.901 38.460 0.307 0.000 1.305 63 Y HN 0.385 nan 8.280 nan 0.000 0.463 64 K N 3.189 123.671 120.400 0.136 0.000 2.463 64 K HA 0.552 4.855 4.320 -0.028 0.000 0.255 64 K C -1.828 174.865 176.600 0.155 0.000 0.942 64 K CA -0.623 55.701 56.287 0.061 0.000 0.814 64 K CB 1.271 33.790 32.500 0.031 0.000 1.122 64 K HN 0.902 nan 8.250 nan 0.000 0.425 65 L N 4.054 125.378 121.223 0.168 0.000 2.319 65 L HA 0.303 4.626 4.340 -0.028 0.000 0.280 65 L C 0.205 177.099 176.870 0.040 0.000 1.099 65 L CA -0.265 54.642 54.840 0.112 0.000 0.828 65 L CB 1.166 43.285 42.059 0.099 0.000 1.150 65 L HN 0.784 nan 8.230 nan 0.000 0.442 66 T N 0.832 115.369 114.554 -0.028 0.000 2.893 66 T HA 0.567 4.900 4.350 -0.028 0.000 0.293 66 T C -0.402 174.238 174.700 -0.100 0.000 1.027 66 T CA -0.864 61.219 62.100 -0.028 0.000 0.988 66 T CB 1.852 70.717 68.868 -0.004 0.000 1.043 66 T HN 0.137 nan 8.240 nan 0.000 0.461 67 I N 3.114 123.632 120.570 -0.087 0.000 2.371 67 I HA 0.230 4.383 4.170 -0.028 0.000 0.290 67 I C 0.963 177.037 176.117 -0.071 0.000 1.028 67 I CA -1.060 60.173 61.300 -0.111 0.000 1.345 67 I CB 1.245 39.205 38.000 -0.066 0.000 1.407 67 I HN 0.649 nan 8.210 nan 0.000 0.501 68 V N 7.637 127.493 119.914 -0.096 0.000 2.557 68 V HA 0.041 4.144 4.120 -0.028 0.000 0.301 68 V C 1.626 177.695 176.094 -0.041 0.000 1.026 68 V CA 0.850 63.106 62.300 -0.073 0.000 1.137 68 V CB 1.024 32.783 31.823 -0.107 0.000 0.917 68 V HN 1.040 nan 8.190 nan 0.000 0.484 69 G N 4.953 113.742 108.800 -0.018 0.000 2.440 69 G HA2 -0.246 3.697 3.960 -0.028 0.000 0.218 69 G HA3 -0.246 3.697 3.960 -0.028 0.000 0.218 69 G C 0.904 175.805 174.900 0.002 0.000 1.154 69 G CA 0.944 46.043 45.100 -0.002 0.000 0.767 69 G HN 0.992 nan 8.290 nan 0.000 0.552 70 D N -0.699 119.703 120.400 0.005 0.000 2.339 70 D HA 0.217 4.840 4.640 -0.028 0.000 0.217 70 D C 1.668 177.975 176.300 0.012 0.000 1.050 70 D CA 0.445 54.453 54.000 0.015 0.000 0.856 70 D CB -0.690 40.127 40.800 0.029 0.000 0.922 70 D HN 0.475 nan 8.370 nan 0.000 0.518 71 G N 0.368 109.161 108.800 -0.012 0.000 2.225 71 G HA2 -0.280 3.663 3.960 -0.028 0.000 0.267 71 G HA3 -0.280 3.663 3.960 -0.028 0.000 0.267 71 G C 0.038 174.936 174.900 -0.004 0.000 1.024 71 G CA 0.332 45.421 45.100 -0.019 0.000 0.784 71 G HN 0.354 nan 8.290 nan 0.000 0.507 72 K N -1.655 118.737 120.400 -0.013 0.000 2.281 72 K HA 0.607 4.910 4.320 -0.028 0.000 0.242 72 K C 0.588 177.172 176.600 -0.026 0.000 0.971 72 K CA -0.975 55.347 56.287 0.058 0.000 0.834 72 K CB 1.140 33.699 32.500 0.098 0.000 1.181 72 K HN 0.031 nan 8.250 nan 0.000 0.435 73 Y N -0.005 120.330 120.300 0.058 0.000 2.230 73 Y HA 0.183 4.718 4.550 -0.024 0.000 0.294 73 Y C 1.123 177.087 175.900 0.107 0.000 1.120 73 Y CA 0.998 59.134 58.100 0.061 0.000 1.129 73 Y CB 0.575 39.068 38.460 0.055 0.000 1.040 73 Y HN 0.785 nan 8.280 nan 0.000 0.519 74 G N -0.593 108.401 108.800 0.324 0.000 1.875 74 G HA2 0.511 4.455 3.960 -0.028 0.000 0.218 74 G HA3 0.511 4.455 3.960 -0.028 0.000 0.218 74 G C -1.783 173.395 174.900 0.462 0.000 1.648 74 G CA -0.289 45.038 45.100 0.378 0.000 0.941 74 G HN 0.402 nan 8.290 nan 0.000 0.689 75 A N 2.504 125.525 122.820 0.335 0.000 2.572 75 A HA 0.914 5.217 4.320 -0.028 0.000 0.295 75 A C -0.386 176.937 177.584 -0.435 0.000 1.072 75 A CA -0.851 51.176 52.037 -0.016 0.000 0.691 75 A CB 1.792 20.788 19.000 -0.007 0.000 1.291 75 A HN 0.836 nan 8.150 nan 0.000 0.404 76 R N 1.235 121.143 120.500 -0.986 0.000 2.207 76 R HA 0.263 4.586 4.340 -0.028 0.000 0.334 76 R C -0.952 175.077 176.300 -0.452 0.000 1.013 76 R CA -0.350 55.124 56.100 -1.044 0.000 0.858 76 R CB 0.503 29.954 30.300 -1.415 0.000 1.094 76 R HN 0.879 nan 8.270 nan 0.000 0.457 77 D N 2.873 123.110 120.400 -0.272 0.000 2.487 77 D HA -0.021 4.603 4.640 -0.028 0.000 0.243 77 D C 1.116 177.332 176.300 -0.141 0.000 1.154 77 D CA 0.402 54.311 54.000 -0.151 0.000 0.876 77 D CB 1.177 41.924 40.800 -0.087 0.000 1.161 77 D HN 0.600 nan 8.370 nan 0.000 0.478 78 A N 3.275 126.030 122.820 -0.108 0.000 1.972 78 A HA -0.130 4.173 4.320 -0.028 0.000 0.219 78 A C 1.981 179.529 177.584 -0.059 0.000 1.169 78 A CA 2.317 54.304 52.037 -0.083 0.000 0.635 78 A CB -0.986 17.978 19.000 -0.061 0.000 0.810 78 A HN 0.775 nan 8.150 nan 0.000 0.446 79 D N -1.329 119.041 120.400 -0.050 0.000 2.202 79 D HA -0.018 4.605 4.640 -0.028 0.000 0.214 79 D C 2.156 178.435 176.300 -0.035 0.000 0.967 79 D CA 1.924 55.902 54.000 -0.036 0.000 0.871 79 D CB -1.084 nan 40.800 nan 0.000 1.020 79 D HN 0.624 nan 8.370 nan 0.000 0.474 80 T N -3.141 111.389 114.554 -0.040 0.000 3.043 80 T HA 0.062 4.395 4.350 -0.028 0.000 0.263 80 T C 1.260 175.941 174.700 -0.032 0.000 1.094 80 T CA 1.251 63.331 62.100 -0.034 0.000 1.127 80 T CB -0.197 68.650 68.868 -0.035 0.000 0.905 80 T HN 0.482 nan 8.240 nan 0.000 0.490 81 K N 0.493 120.859 120.400 -0.057 0.000 3.281 81 K HA -0.172 4.131 4.320 -0.028 0.000 0.295 81 K C 0.019 176.600 176.600 -0.033 0.000 1.233 81 K CA 0.795 57.041 56.287 -0.068 0.000 0.866 81 K CB -2.260 30.228 32.500 -0.019 0.000 1.265 81 K HN 0.818 nan 8.250 nan 0.000 0.482 82 I N -1.787 118.772 120.570 -0.018 0.000 2.392 82 I HA 0.388 4.541 4.170 -0.028 0.000 0.295 82 I C 0.045 176.233 176.117 0.119 0.000 0.985 82 I CA -0.763 60.610 61.300 0.122 0.000 1.221 82 I CB 0.655 38.678 38.000 0.038 0.000 1.366 82 I HN 0.025 nan 8.210 nan 0.000 0.467 83 W N 7.039 128.512 121.300 0.288 0.000 2.253 83 W HA 0.245 4.885 4.660 -0.035 0.000 0.322 83 W C 0.368 177.005 176.519 0.197 0.000 1.342 83 W CA 0.096 57.545 57.345 0.173 0.000 1.218 83 W CB 0.485 29.968 29.460 0.038 0.000 1.205 83 W HN 0.723 nan 8.180 nan 0.000 0.551 84 N N 1.995 120.887 118.700 0.319 0.000 2.643 84 N HA 0.753 5.476 4.740 -0.028 0.000 0.305 84 N C 0.740 176.380 175.510 0.216 0.000 1.283 84 N CA 0.075 53.259 53.050 0.223 0.000 0.946 84 N CB -0.329 38.234 38.487 0.127 0.000 1.149 84 N HN 0.655 nan 8.380 nan 0.000 0.600 85 G N -0.690 108.189 108.800 0.132 0.000 2.598 85 G HA2 -0.331 3.612 3.960 -0.028 0.000 0.269 85 G HA3 -0.331 3.612 3.960 -0.028 0.000 0.269 85 G C 0.715 175.638 174.900 0.040 0.000 1.289 85 G CA 0.693 45.838 45.100 0.075 0.000 0.926 85 G HN 0.675 nan 8.290 nan 0.000 0.567 86 M N -0.663 118.923 119.600 -0.024 0.000 2.159 86 M HA -0.106 4.357 4.480 -0.028 0.000 0.263 86 M C 2.784 179.045 176.300 -0.066 0.000 1.063 86 M CA 1.974 57.235 55.300 -0.064 0.000 1.110 86 M CB -0.542 31.989 32.600 -0.114 0.000 1.374 86 M HN 0.365 nan 8.290 nan 0.000 0.411 87 V N 0.257 120.150 119.914 -0.035 0.000 2.343 87 V HA -0.205 3.898 4.120 -0.028 0.000 0.247 87 V C 2.581 178.564 176.094 -0.184 0.000 1.051 87 V CA 2.199 64.405 62.300 -0.157 0.000 1.036 87 V CB -1.654 30.081 31.823 -0.146 0.000 0.654 87 V HN 0.631 nan 8.190 nan 0.000 0.451 88 G N -0.405 108.405 108.800 0.017 0.000 2.418 88 G HA2 -0.209 3.735 3.960 -0.028 0.000 0.217 88 G HA3 -0.209 3.735 3.960 -0.028 0.000 0.217 88 G C 1.447 176.350 174.900 0.004 0.000 1.158 88 G CA 0.610 45.750 45.100 0.066 0.000 0.771 88 G HN 0.485 nan 8.290 nan 0.000 0.545 89 E N 0.437 120.645 120.200 0.013 0.000 2.118 89 E HA -0.063 4.270 4.350 -0.028 0.000 0.195 89 E C 2.631 179.185 176.600 -0.075 0.000 0.992 89 E CA 0.553 56.954 56.400 0.001 0.000 0.804 89 E CB -0.251 29.437 29.700 -0.020 0.000 0.741 89 E HN 0.469 nan 8.360 nan 0.000 0.458 90 L N 0.023 121.150 121.223 -0.160 0.000 2.095 90 L HA -0.088 4.235 4.340 -0.028 0.000 0.204 90 L C 2.518 179.228 176.870 -0.267 0.000 1.080 90 L CA 0.472 55.189 54.840 -0.205 0.000 0.759 90 L CB -0.375 41.532 42.059 -0.253 0.000 0.914 90 L HN -0.045 nan 8.230 nan 0.000 0.439 91 V N -0.971 118.687 119.914 -0.426 0.000 2.407 91 V HA -0.289 3.814 4.120 -0.028 0.000 0.248 91 V C 1.526 177.316 176.094 -0.507 0.000 1.055 91 V CA 1.715 63.662 62.300 -0.589 0.000 1.049 91 V CB -0.636 30.628 31.823 -0.931 0.000 0.662 91 V HN 0.415 nan 8.190 nan 0.000 0.455 92 Y N 0.009 120.289 120.300 -0.033 0.000 2.532 92 Y HA 0.471 5.005 4.550 -0.026 0.000 0.283 92 Y C 1.722 177.607 175.900 -0.024 0.000 1.181 92 Y CA 0.161 58.253 58.100 -0.013 0.000 1.256 92 Y CB 0.001 38.468 38.460 0.011 0.000 1.112 92 Y HN 0.309 nan 8.280 nan 0.000 0.521 93 G N 0.957 109.770 108.800 0.022 0.000 2.249 93 G HA2 -0.367 3.576 3.960 -0.028 0.000 0.273 93 G HA3 -0.367 3.576 3.960 -0.028 0.000 0.273 93 G C 0.861 175.765 174.900 0.007 0.000 1.036 93 G CA 0.583 45.681 45.100 -0.003 0.000 0.824 93 G HN 0.381 nan 8.290 nan 0.000 0.504 94 K N -0.380 120.029 120.400 0.015 0.000 2.323 94 K HA 0.602 4.906 4.320 -0.028 0.000 0.197 94 K C 1.315 177.905 176.600 -0.016 0.000 1.043 94 K CA 1.240 57.534 56.287 0.011 0.000 0.997 94 K CB 0.550 33.071 32.500 0.034 0.000 0.807 94 K HN 0.889 nan 8.250 nan 0.000 0.497 95 A N -0.018 122.779 122.820 -0.040 0.000 2.454 95 A HA 0.412 4.715 4.320 -0.028 0.000 0.302 95 A C -0.592 176.941 177.584 -0.084 0.000 1.079 95 A CA -0.690 51.312 52.037 -0.059 0.000 0.731 95 A CB 1.136 20.098 19.000 -0.065 0.000 1.299 95 A HN 0.021 nan 8.150 nan 0.000 0.413 96 D N 0.031 120.372 120.400 -0.098 0.000 2.327 96 D HA 0.204 4.827 4.640 -0.028 0.000 0.205 96 D C 0.095 176.308 176.300 -0.144 0.000 0.989 96 D CA 1.147 55.071 54.000 -0.127 0.000 0.873 96 D CB 0.739 41.446 40.800 -0.155 0.000 0.955 96 D HN 0.481 nan 8.370 nan 0.000 0.515 97 I N -0.397 120.095 120.570 -0.130 0.000 2.908 97 I HA 0.440 4.594 4.170 -0.028 0.000 0.300 97 I C -2.075 173.983 176.117 -0.098 0.000 1.385 97 I CA -0.820 60.407 61.300 -0.121 0.000 1.004 97 I CB 2.190 40.112 38.000 -0.129 0.000 1.309 97 I HN -0.199 nan 8.210 nan 0.000 0.449 98 A N 7.531 130.299 122.820 -0.086 0.000 2.335 98 A HA 0.811 5.115 4.320 -0.028 0.000 0.304 98 A C -1.250 176.323 177.584 -0.017 0.000 1.118 98 A CA -0.390 51.606 52.037 -0.068 0.000 0.757 98 A CB 0.879 19.830 19.000 -0.082 0.000 1.188 98 A HN 0.546 nan 8.150 nan 0.000 0.460 99 I N 2.432 122.982 120.570 -0.033 0.000 2.466 99 I HA 0.635 4.788 4.170 -0.028 0.000 0.279 99 I C 0.216 176.321 176.117 -0.020 0.000 1.033 99 I CA 0.074 61.362 61.300 -0.020 0.000 1.123 99 I CB 1.411 39.352 38.000 -0.099 0.000 1.237 99 I HN 0.856 nan 8.210 nan 0.000 0.460 100 A N 7.532 130.392 122.820 0.067 0.000 2.483 100 A HA 0.676 4.979 4.320 -0.028 0.000 0.294 100 A C -2.806 174.748 177.584 -0.050 0.000 1.077 100 A CA -0.835 51.195 52.037 -0.012 0.000 0.633 100 A CB 1.105 20.042 19.000 -0.104 0.000 1.318 100 A HN 0.351 nan 8.150 nan 0.000 0.455 101 P HA 0.276 nan 4.420 nan 0.000 0.226 101 P C -0.756 176.152 177.300 -0.654 0.000 1.783 101 P CA 0.170 62.487 63.100 -1.305 0.000 0.980 101 P CB -0.441 30.109 31.700 -1.916 0.000 1.967 102 L N 2.085 123.248 121.223 -0.101 0.000 2.268 102 L HA 0.284 4.607 4.340 -0.028 0.000 0.289 102 L C 0.063 177.079 176.870 0.242 0.000 1.064 102 L CA 0.120 55.096 54.840 0.227 0.000 0.824 102 L CB 0.357 42.615 42.059 0.331 0.000 1.202 102 L HN -0.051 nan 8.230 nan 0.000 0.433 103 T N 6.404 121.070 114.554 0.187 0.000 2.867 103 T HA 0.246 4.579 4.350 -0.028 0.000 0.297 103 T C 0.612 175.174 174.700 -0.231 0.000 0.989 103 T CA 0.118 62.233 62.100 0.026 0.000 1.159 103 T CB -0.126 68.724 68.868 -0.031 0.000 0.928 103 T HN 0.411 nan 8.240 nan 0.000 0.538 104 I N 4.634 124.866 120.570 -0.562 0.000 2.505 104 I HA 0.198 4.351 4.170 -0.028 0.000 0.287 104 I C 1.124 176.970 176.117 -0.451 0.000 1.104 104 I CA -0.044 60.649 61.300 -1.012 0.000 1.387 104 I CB 0.037 37.459 38.000 -0.963 0.000 1.404 104 I HN 0.719 nan 8.210 nan 0.000 0.528 105 T N 1.617 116.018 114.554 -0.254 0.000 2.906 105 T HA 0.545 4.878 4.350 -0.028 0.000 0.295 105 T C 0.945 175.656 174.700 0.017 0.000 1.075 105 T CA -0.496 61.561 62.100 -0.071 0.000 1.005 105 T CB 1.670 70.547 68.868 0.014 0.000 1.136 105 T HN 0.264 nan 8.240 nan 0.000 0.498 106 L N 1.504 122.743 121.223 0.027 0.000 2.083 106 L HA 0.129 4.452 4.340 -0.028 0.000 0.209 106 L C 2.973 179.906 176.870 0.106 0.000 1.083 106 L CA 2.281 57.154 54.840 0.055 0.000 0.752 106 L CB -1.813 nan 42.059 nan 0.000 0.899 106 L HN 0.810 nan 8.230 nan 0.000 0.433 107 V N -0.698 119.302 119.914 0.143 0.000 2.407 107 V HA -0.291 3.812 4.120 -0.028 0.000 0.248 107 V C 2.947 179.219 176.094 0.297 0.000 1.055 107 V CA 2.457 64.901 62.300 0.240 0.000 1.049 107 V CB -0.468 31.512 31.823 0.261 0.000 0.662 107 V HN 0.771 nan 8.190 nan 0.000 0.455 108 R N -0.431 120.212 120.500 0.238 0.000 2.090 108 R HA -0.078 4.245 4.340 -0.028 0.000 0.228 108 R C 2.231 178.557 176.300 0.043 0.000 1.110 108 R CA 1.592 57.734 56.100 0.069 0.000 0.973 108 R CB -0.299 30.162 30.300 0.269 0.000 0.869 108 R HN 0.597 nan 8.270 nan 0.000 0.440 109 E N 0.796 121.118 120.200 0.203 0.000 2.209 109 E HA -0.198 4.135 4.350 -0.028 0.000 0.196 109 E C 1.578 178.196 176.600 0.030 0.000 0.993 109 E CA 0.989 57.487 56.400 0.164 0.000 0.819 109 E CB 0.068 29.867 29.700 0.164 0.000 0.745 109 E HN 0.434 nan 8.360 nan 0.000 0.477 110 E N 0.033 120.249 120.200 0.028 0.000 2.204 110 E HA -0.131 4.202 4.350 -0.028 0.000 0.194 110 E C 2.065 178.631 176.600 -0.057 0.000 0.989 110 E CA 1.384 57.793 56.400 0.015 0.000 0.824 110 E CB 0.234 29.980 29.700 0.077 0.000 0.756 110 E HN 0.265 nan 8.360 nan 0.000 0.477 111 V N -1.490 118.315 119.914 -0.181 0.000 3.635 111 V HA 0.264 4.367 4.120 -0.028 0.000 0.266 111 V C 0.750 176.616 176.094 -0.380 0.000 1.316 111 V CA -0.239 61.868 62.300 -0.321 0.000 1.060 111 V CB -0.306 31.171 31.823 -0.577 0.000 0.820 111 V HN 0.121 nan 8.190 nan 0.000 0.447 112 I N -2.862 117.482 120.570 -0.377 0.000 3.174 112 I HA 0.730 4.883 4.170 -0.028 0.000 0.313 112 I C -1.632 174.274 176.117 -0.351 0.000 1.155 112 I CA -0.863 60.190 61.300 -0.412 0.000 0.977 112 I CB 2.168 39.817 38.000 -0.584 0.000 1.248 112 I HN -0.203 nan 8.210 nan 0.000 0.453 113 D N 2.086 122.282 120.400 -0.340 0.000 2.163 113 D HA 0.562 5.185 4.640 -0.028 0.000 0.248 113 D C -1.301 174.817 176.300 -0.302 0.000 1.035 113 D CA 0.246 54.120 54.000 -0.209 0.000 0.872 113 D CB 1.977 42.706 40.800 -0.117 0.000 1.183 113 D HN 0.326 nan 8.370 nan 0.000 0.445 114 F N 0.397 120.326 119.950 -0.035 0.000 2.532 114 F HA 0.243 4.767 4.527 -0.005 0.000 0.321 114 F C 1.152 176.955 175.800 0.005 0.000 1.089 114 F CA -0.789 57.204 58.000 -0.010 0.000 0.926 114 F CB 1.545 40.533 39.000 -0.019 0.000 1.168 114 F HN 0.158 nan 8.300 nan 0.000 0.459 115 S N 0.980 116.831 115.700 0.252 0.000 2.641 115 S HA 0.615 5.069 4.470 -0.028 0.000 0.261 115 S C 0.239 174.923 174.600 0.140 0.000 1.257 115 S CA -0.788 57.511 58.200 0.165 0.000 0.983 115 S CB 0.430 63.732 63.200 0.170 0.000 0.990 115 S HN 0.792 nan 8.310 nan 0.000 0.572 116 K N 0.043 120.497 120.400 0.090 0.000 2.188 116 K HA 0.359 4.662 4.320 -0.028 0.000 0.246 116 K C -2.784 173.840 176.600 0.040 0.000 1.026 116 K CA -1.311 55.003 56.287 0.046 0.000 0.871 116 K CB -1.863 30.657 32.500 0.033 0.000 1.042 116 K HN 0.621 nan 8.250 nan 0.000 0.509 117 P HA 0.141 nan 4.420 nan 0.000 0.267 117 P C 0.129 177.430 177.300 0.002 0.000 1.205 117 P CA 0.007 63.041 63.100 -0.110 0.000 0.765 117 P CB 0.036 31.638 31.700 -0.164 0.000 0.828 118 F N 2.081 122.077 119.950 0.076 0.000 2.743 118 F HA 0.412 4.930 4.527 -0.014 0.000 0.297 118 F C 0.529 176.397 175.800 0.114 0.000 1.131 118 F CA 0.044 58.113 58.000 0.116 0.000 1.426 118 F CB -0.011 39.100 39.000 0.184 0.000 1.116 118 F HN 0.112 nan 8.300 nan 0.000 0.583 119 M N 0.482 119.986 119.600 -0.159 0.000 2.322 119 M HA 0.438 4.901 4.480 -0.028 0.000 0.285 119 M C -1.380 174.718 176.300 -0.337 0.000 1.119 119 M CA -0.329 54.883 55.300 -0.146 0.000 0.953 119 M CB 2.000 34.574 32.600 -0.045 0.000 1.701 119 M HN -0.114 nan 8.290 nan 0.000 0.479 120 S N 5.115 120.655 115.700 -0.267 0.000 2.586 120 S HA 0.863 5.316 4.470 -0.028 0.000 0.274 120 S C -0.891 173.499 174.600 -0.349 0.000 1.281 120 S CA -0.722 57.300 58.200 -0.297 0.000 1.035 120 S CB 1.211 64.293 63.200 -0.196 0.000 0.962 120 S HN 0.594 nan 8.310 nan 0.000 0.512 121 L N -0.692 120.304 121.223 -0.379 0.000 2.892 121 L HA 0.990 5.313 4.340 -0.028 0.000 0.269 121 L C -0.647 176.033 176.870 -0.317 0.000 1.058 121 L CA -0.714 53.916 54.840 -0.349 0.000 0.923 121 L CB 1.076 42.849 42.059 -0.476 0.000 1.518 121 L HN 0.780 nan 8.230 nan 0.000 0.402 122 G N 0.274 108.909 108.800 -0.275 0.000 2.720 122 G HA2 0.597 4.540 3.960 -0.028 0.000 0.295 122 G HA3 0.597 4.540 3.960 -0.028 0.000 0.295 122 G C -1.189 173.536 174.900 -0.292 0.000 1.437 122 G CA -0.811 44.109 45.100 -0.299 0.000 0.886 122 G HN 0.679 nan 8.290 nan 0.000 0.509 123 I N 1.663 121.994 120.570 -0.398 0.000 2.710 123 I HA 0.287 4.440 4.170 -0.028 0.000 0.286 123 I C 0.989 176.962 176.117 -0.239 0.000 1.181 123 I CA 0.579 61.668 61.300 -0.352 0.000 1.430 123 I CB 0.998 38.668 38.000 -0.549 0.000 1.367 123 I HN 0.613 nan 8.210 nan 0.000 0.577 124 S N 6.202 121.808 115.700 -0.157 0.000 2.732 124 S HA 0.729 5.183 4.470 -0.028 0.000 0.293 124 S C -0.772 173.781 174.600 -0.077 0.000 1.159 124 S CA -0.979 57.162 58.200 -0.099 0.000 0.847 124 S CB 1.715 64.871 63.200 -0.073 0.000 1.169 124 S HN 0.388 nan 8.310 nan 0.000 0.501 125 I N 1.438 121.979 120.570 -0.049 0.000 2.378 125 I HA 0.435 4.588 4.170 -0.028 0.000 0.291 125 I C -0.364 175.740 176.117 -0.021 0.000 0.992 125 I CA -0.501 60.773 61.300 -0.044 0.000 1.154 125 I CB 1.766 39.741 38.000 -0.041 0.000 1.315 125 I HN 0.632 nan 8.210 nan 0.000 0.448 126 M N 8.462 128.058 119.600 -0.006 0.000 2.227 126 M HA 0.639 5.102 4.480 -0.028 0.000 0.335 126 M C -1.185 175.152 176.300 0.063 0.000 1.053 126 M CA -0.540 54.790 55.300 0.050 0.000 0.973 126 M CB 1.422 34.087 32.600 0.109 0.000 1.623 126 M HN 0.655 nan 8.290 nan 0.000 0.434 127 I N 0.818 121.422 120.570 0.056 0.000 3.002 127 I HA 0.596 4.749 4.170 -0.028 0.000 0.310 127 I C -0.770 175.387 176.117 0.067 0.000 1.087 127 I CA -1.111 60.222 61.300 0.055 0.000 1.017 127 I CB 1.943 39.960 38.000 0.028 0.000 1.226 127 I HN 0.697 nan 8.210 nan 0.000 0.443 139 S N -0.769 114.920 115.700 -0.018 0.000 2.636 139 S HA 0.693 5.146 4.470 -0.028 0.000 0.266 139 S C 0.162 174.760 174.600 -0.004 0.000 1.147 139 S CA 0.085 58.286 58.200 0.001 0.000 0.815 139 S CB 0.405 nan 63.200 nan 0.000 1.119 139 S HN 0.529 nan 8.310 nan 0.000 0.470 140 A N 0.116 122.972 122.820 0.060 0.000 1.898 140 A HA 0.343 4.646 4.320 -0.028 0.000 0.216 140 A C 2.137 179.744 177.584 0.038 0.000 1.181 140 A CA 2.484 54.581 52.037 0.100 0.000 0.620 140 A CB -1.480 17.746 19.000 0.377 0.000 0.819 140 A HN 1.672 nan 8.150 nan 0.000 0.442 141 E N 0.468 120.688 120.200 0.033 0.000 2.118 141 E HA -0.277 4.056 4.350 -0.028 0.000 0.195 141 E C 1.563 178.140 176.600 -0.040 0.000 0.992 141 E CA 1.729 58.119 56.400 -0.016 0.000 0.804 141 E CB -0.895 nan 29.700 nan 0.000 0.741 141 E HN 0.664 nan 8.360 nan 0.000 0.458 142 D N -0.082 120.290 120.400 -0.046 0.000 2.144 142 D HA -0.021 4.602 4.640 -0.028 0.000 0.200 142 D C 2.042 178.280 176.300 -0.103 0.000 0.978 142 D CA 0.660 54.624 54.000 -0.060 0.000 0.833 142 D CB -0.138 40.633 40.800 -0.049 0.000 0.961 142 D HN 0.413 nan 8.370 nan 0.000 0.470 143 L N 0.882 122.001 121.223 -0.174 0.000 2.109 143 L HA -0.130 4.193 4.340 -0.028 0.000 0.207 143 L C 2.506 179.178 176.870 -0.329 0.000 1.086 143 L CA 1.056 55.692 54.840 -0.340 0.000 0.760 143 L CB -0.277 41.403 42.059 -0.633 0.000 0.910 143 L HN 0.075 nan 8.230 nan 0.000 0.437 144 S N 0.080 115.661 115.700 -0.199 0.000 2.368 144 S HA -0.200 4.254 4.470 -0.028 0.000 0.224 144 S C 2.227 176.812 174.600 -0.026 0.000 1.029 144 S CA 1.297 59.467 58.200 -0.050 0.000 0.988 144 S CB -0.414 62.804 63.200 0.029 0.000 0.838 144 S HN 0.352 nan 8.310 nan 0.000 0.462 145 K N 0.430 120.806 120.400 -0.040 0.000 2.439 145 K HA 0.365 4.668 4.320 -0.028 0.000 0.197 145 K C 1.444 178.026 176.600 -0.030 0.000 1.041 145 K CA 1.185 57.457 56.287 -0.026 0.000 0.970 145 K CB -1.483 nan 32.500 nan 0.000 0.773 145 K HN 0.981 nan 8.250 nan 0.000 0.479 146 Q N -1.995 117.777 119.800 -0.047 0.000 2.194 146 Q HA 0.683 5.006 4.340 -0.028 0.000 0.245 146 Q C 1.320 177.292 176.000 -0.046 0.000 0.993 146 Q CA 0.274 56.053 55.803 -0.039 0.000 0.930 146 Q CB 0.674 nan 28.738 nan 0.000 1.238 146 Q HN 0.784 nan 8.270 nan 0.000 0.486 147 T N -1.868 112.668 114.554 -0.029 0.000 3.046 147 T HA 0.191 4.524 4.350 -0.028 0.000 0.270 147 T C 1.313 176.015 174.700 0.003 0.000 0.920 147 T CA 0.839 62.921 62.100 -0.031 0.000 0.874 147 T CB 0.324 nan 68.868 nan 0.000 1.214 147 T HN 0.595 nan 8.240 nan 0.000 0.536 148 E N 0.388 120.594 120.200 0.011 0.000 2.158 148 E HA 0.147 4.480 4.350 -0.028 0.000 0.191 148 E C -0.049 176.579 176.600 0.046 0.000 0.982 148 E CA 0.412 56.829 56.400 0.027 0.000 0.823 148 E CB 0.312 30.024 29.700 0.020 0.000 0.766 148 E HN 0.586 nan 8.360 nan 0.000 0.468 149 I N 1.761 122.359 120.570 0.046 0.000 2.304 149 I HA 0.173 4.326 4.170 -0.028 0.000 0.291 149 I C 0.102 176.296 176.117 0.129 0.000 1.018 149 I CA -0.709 60.636 61.300 0.075 0.000 1.260 149 I CB 1.252 39.278 38.000 0.043 0.000 1.390 149 I HN -0.052 nan 8.210 nan 0.000 0.475 150 A N 7.361 130.281 122.820 0.165 0.000 2.351 150 A HA 0.585 4.889 4.320 -0.028 0.000 0.257 150 A C -0.855 176.842 177.584 0.188 0.000 1.087 150 A CA 0.055 52.221 52.037 0.215 0.000 0.798 150 A CB 0.321 19.481 19.000 0.267 0.000 1.033 150 A HN 0.718 nan 8.150 nan 0.000 0.488 151 Y N -1.677 118.654 120.300 0.051 0.000 2.544 151 Y HA 0.763 5.296 4.550 -0.028 0.000 0.342 151 Y C 0.002 175.851 175.900 -0.084 0.000 1.062 151 Y CA -0.493 57.482 58.100 -0.207 0.000 1.023 151 Y CB 0.922 39.275 38.460 -0.178 0.000 1.308 151 Y HN 1.078 nan 8.280 nan 0.000 0.457 152 G N 0.215 109.006 108.800 -0.015 0.000 2.663 152 G HA2 0.632 4.575 3.960 -0.028 0.000 0.299 152 G HA3 0.632 4.575 3.960 -0.028 0.000 0.299 152 G C -1.301 173.759 174.900 0.266 0.000 1.372 152 G CA -0.417 44.693 45.100 0.016 0.000 0.781 152 G HN 1.141 nan 8.290 nan 0.000 0.491 153 T N -2.343 112.428 114.554 0.361 0.000 2.742 153 T HA 0.728 5.061 4.350 -0.028 0.000 0.282 153 T C 0.077 175.168 174.700 0.652 0.000 1.025 153 T CA -0.780 61.655 62.100 0.559 0.000 1.020 153 T CB 0.974 70.163 68.868 0.535 0.000 1.317 153 T HN 0.464 nan 8.240 nan 0.000 0.538 154 L N 1.800 123.354 121.223 0.552 0.000 2.473 154 L HA 0.222 4.545 4.340 -0.028 0.000 0.268 154 L C 1.448 178.531 176.870 0.355 0.000 1.215 154 L CA -0.358 54.724 54.840 0.403 0.000 0.823 154 L CB 0.392 42.626 42.059 0.293 0.000 1.099 154 L HN 0.919 nan 8.230 nan 0.000 0.483 155 D N -0.864 119.668 120.400 0.219 0.000 2.363 155 D HA -0.023 4.600 4.640 -0.028 0.000 0.226 155 D C 0.170 176.475 176.300 0.008 0.000 1.020 155 D CA 0.317 54.339 54.000 0.036 0.000 0.892 155 D CB 0.063 40.873 40.800 0.017 0.000 0.900 155 D HN 0.423 nan 8.370 nan 0.000 0.531 156 S N -2.507 113.240 115.700 0.079 0.000 2.567 156 S HA 0.662 5.115 4.470 -0.028 0.000 0.270 156 S C -0.129 174.519 174.600 0.082 0.000 1.152 156 S CA -0.308 57.928 58.200 0.061 0.000 0.835 156 S CB 1.826 65.061 63.200 0.059 0.000 1.115 156 S HN 0.902 nan 8.310 nan 0.000 0.459 157 G N 0.911 109.748 108.800 0.062 0.000 2.408 157 G HA2 0.259 4.203 3.960 -0.028 0.000 0.682 157 G HA3 0.259 4.203 3.960 -0.028 0.000 0.682 157 G C 0.551 175.473 174.900 0.037 0.000 1.303 157 G CA 0.463 45.589 45.100 0.044 0.000 0.966 157 G HN 2.065 nan 8.290 nan 0.000 0.560 158 S N -1.408 114.297 115.700 0.007 0.000 2.382 158 S HA -0.095 4.359 4.470 -0.028 0.000 0.228 158 S C 2.212 176.818 174.600 0.010 0.000 1.027 158 S CA 2.707 60.908 58.200 0.002 0.000 0.991 158 S CB -0.574 62.606 63.200 -0.033 0.000 0.823 158 S HN 1.142 nan 8.310 nan 0.000 0.469 159 T N 2.145 116.711 114.554 0.020 0.000 2.708 159 T HA -0.038 4.296 4.350 -0.028 0.000 0.266 159 T C 1.792 176.646 174.700 0.257 0.000 1.037 159 T CA 1.605 63.752 62.100 0.077 0.000 1.146 159 T CB -0.333 68.596 68.868 0.102 0.000 0.865 159 T HN 0.565 nan 8.240 nan 0.000 0.435 160 K N 0.718 121.258 120.400 0.234 0.000 2.057 160 K HA -0.133 4.170 4.320 -0.028 0.000 0.207 160 K C 2.201 178.784 176.600 -0.028 0.000 1.049 160 K CA 1.155 57.579 56.287 0.230 0.000 0.931 160 K CB 0.042 32.652 32.500 0.182 0.000 0.714 160 K HN 0.149 nan 8.250 nan 0.000 0.440 161 E N 0.125 120.307 120.200 -0.030 0.000 2.150 161 E HA -0.180 4.153 4.350 -0.028 0.000 0.193 161 E C 1.721 178.243 176.600 -0.129 0.000 0.985 161 E CA 0.816 57.150 56.400 -0.110 0.000 0.814 161 E CB -0.269 29.406 29.700 -0.041 0.000 0.752 161 E HN 0.372 nan 8.360 nan 0.000 0.466 162 F N 0.422 120.236 119.950 -0.226 0.000 2.134 162 F HA -0.184 4.294 4.527 -0.081 0.000 0.299 162 F C 2.005 177.580 175.800 -0.375 0.000 1.097 162 F CA 1.288 59.096 58.000 -0.322 0.000 1.264 162 F CB -0.392 38.343 39.000 -0.441 0.000 1.001 162 F HN -0.100 nan 8.300 nan 0.000 0.479 163 F N 0.384 120.212 119.950 -0.204 0.000 2.146 163 F HA -0.074 4.455 4.527 0.003 0.000 0.298 163 F C 2.737 178.112 175.800 -0.708 0.000 1.096 163 F CA 1.531 59.355 58.000 -0.293 0.000 1.275 163 F CB -0.571 38.484 39.000 0.092 0.000 1.008 163 F HN -0.156 nan 8.300 nan 0.000 0.480 164 R N 0.859 120.776 120.500 -0.972 0.000 2.081 164 R HA -0.144 4.179 4.340 -0.028 0.000 0.235 164 R C 2.354 178.349 176.300 -0.508 0.000 1.131 164 R CA 1.722 57.082 56.100 -1.233 0.000 0.960 164 R CB -0.217 29.530 30.300 -0.923 0.000 0.856 164 R HN 0.195 nan 8.270 nan 0.000 0.436 165 R N 0.309 120.592 120.500 -0.362 0.000 2.334 165 R HA 0.138 4.461 4.340 -0.028 0.000 0.216 165 R C 0.678 176.850 176.300 -0.213 0.000 0.905 165 R CA 0.536 56.504 56.100 -0.220 0.000 1.064 165 R CB -0.335 nan 30.300 nan 0.000 1.046 165 R HN 0.186 nan 8.270 nan 0.000 0.508 166 S N 0.655 116.176 115.700 -0.298 0.000 2.516 166 S HA 0.401 4.854 4.470 -0.028 0.000 0.282 166 S C 1.306 175.849 174.600 -0.094 0.000 1.286 166 S CA 0.512 58.547 58.200 -0.276 0.000 1.066 166 S CB 0.922 63.872 63.200 -0.416 0.000 0.884 166 S HN 0.687 nan 8.310 nan 0.000 0.491 167 K N 4.683 125.041 120.400 -0.071 0.000 2.417 167 K HA 0.359 4.662 4.320 -0.028 0.000 0.196 167 K C 0.404 176.992 176.600 -0.020 0.000 1.023 167 K CA 0.150 56.421 56.287 -0.027 0.000 1.122 167 K CB -0.410 nan 32.500 nan 0.000 0.850 167 K HN 0.819 nan 8.250 nan 0.000 0.521 168 I N 1.285 121.842 120.570 -0.021 0.000 2.352 168 I HA 0.200 4.353 4.170 -0.028 0.000 0.290 168 I C 1.898 177.961 176.117 -0.090 0.000 1.036 168 I CA -0.528 60.733 61.300 -0.066 0.000 1.336 168 I CB 1.553 39.504 38.000 -0.082 0.000 1.407 168 I HN 0.326 nan 8.210 nan 0.000 0.497 169 A N 6.428 129.193 122.820 -0.092 0.000 1.894 169 A HA -0.209 4.094 4.320 -0.028 0.000 0.220 169 A C 2.133 179.680 177.584 -0.063 0.000 1.237 169 A CA 2.412 54.413 52.037 -0.060 0.000 0.660 169 A CB -0.851 18.112 19.000 -0.062 0.000 0.835 169 A HN 0.609 nan 8.150 nan 0.000 0.461 170 V N -1.279 118.515 119.914 -0.199 0.000 2.343 170 V HA -0.265 3.838 4.120 -0.028 0.000 0.247 170 V C 2.339 178.464 176.094 0.052 0.000 1.051 170 V CA 2.157 64.356 62.300 -0.167 0.000 1.036 170 V CB -0.995 30.618 31.823 -0.351 0.000 0.654 170 V HN 0.627 nan 8.190 nan 0.000 0.451 171 F N -0.129 119.929 119.950 0.180 0.000 2.293 171 F HA -0.111 4.389 4.527 -0.045 0.000 0.297 171 F C 2.515 178.525 175.800 0.351 0.000 1.089 171 F CA 1.125 59.315 58.000 0.317 0.000 1.377 171 F CB -0.282 38.770 39.000 0.087 0.000 1.051 171 F HN 0.202 nan 8.300 nan 0.000 0.511 172 D N 1.372 121.978 120.400 0.344 0.000 2.117 172 D HA -0.218 4.405 4.640 -0.028 0.000 0.197 172 D C 2.072 178.565 176.300 0.322 0.000 0.987 172 D CA 1.261 55.439 54.000 0.297 0.000 0.829 172 D CB -0.083 40.813 40.800 0.159 0.000 0.961 172 D HN 0.251 nan 8.370 nan 0.000 0.460 173 K N -0.263 120.291 120.400 0.257 0.000 2.057 173 K HA -0.087 4.216 4.320 -0.028 0.000 0.206 173 K C 2.488 179.274 176.600 0.311 0.000 1.050 173 K CA 0.771 57.194 56.287 0.225 0.000 0.935 173 K CB -0.012 32.580 32.500 0.152 0.000 0.715 173 K HN 0.116 nan 8.250 nan 0.000 0.439 174 M N -0.348 119.498 119.600 0.410 0.000 2.159 174 M HA -0.197 4.266 4.480 -0.028 0.000 0.263 174 M C 2.078 178.644 176.300 0.443 0.000 1.063 174 M CA 1.561 57.161 55.300 0.499 0.000 1.110 174 M CB -0.430 32.491 32.600 0.536 0.000 1.374 174 M HN 0.415 nan 8.290 nan 0.000 0.411 175 W N 1.176 122.638 121.300 0.271 0.000 2.379 175 W HA -0.186 4.465 4.660 -0.016 0.000 0.307 175 W C 1.820 178.430 176.519 0.152 0.000 1.200 175 W CA 1.721 59.190 57.345 0.208 0.000 1.297 175 W CB -0.296 29.324 29.460 0.267 0.000 1.140 175 W HN 0.152 nan 8.180 nan 0.000 0.507 176 T N 0.420 115.036 114.554 0.102 0.000 2.699 176 T HA -0.340 3.993 4.350 -0.028 0.000 0.268 176 T C 1.319 175.941 174.700 -0.131 0.000 1.036 176 T CA 2.149 64.214 62.100 -0.057 0.000 1.147 176 T CB -0.949 67.963 68.868 0.074 0.000 0.862 176 T HN 0.408 nan 8.240 nan 0.000 0.446 177 Y N 1.384 121.608 120.300 -0.126 0.000 2.163 177 Y HA -0.067 4.465 4.550 -0.030 0.000 0.288 177 Y C 2.274 177.965 175.900 -0.348 0.000 1.136 177 Y CA 1.242 59.223 58.100 -0.198 0.000 1.147 177 Y CB -0.420 37.945 38.460 -0.159 0.000 0.987 177 Y HN 0.117 nan 8.280 nan 0.000 0.509 178 M N 0.794 120.020 119.600 -0.623 0.000 2.086 178 M HA -0.189 4.274 4.480 -0.028 0.000 0.261 178 M C 2.393 178.286 176.300 -0.679 0.000 1.067 178 M CA 2.313 57.110 55.300 -0.838 0.000 1.116 178 M CB -0.466 31.816 32.600 -0.531 0.000 1.348 178 M HN 0.341 nan 8.290 nan 0.000 0.407 179 R N 0.428 120.524 120.500 -0.673 0.000 2.105 179 R HA -0.091 4.232 4.340 -0.028 0.000 0.239 179 R C 1.737 177.860 176.300 -0.295 0.000 1.135 179 R CA 1.936 57.750 56.100 -0.476 0.000 0.967 179 R CB -0.883 28.938 30.300 -0.799 0.000 0.861 179 R HN 0.393 nan 8.270 nan 0.000 0.442 180 S N -0.055 115.433 115.700 -0.353 0.000 2.556 180 S HA 0.391 4.844 4.470 -0.028 0.000 0.216 180 S C 0.748 175.172 174.600 -0.294 0.000 0.970 180 S CA -0.309 57.738 58.200 -0.255 0.000 0.912 180 S CB 0.518 63.603 63.200 -0.192 0.000 0.790 180 S HN 0.474 nan 8.310 nan 0.000 0.504 181 A N 1.225 123.764 122.820 -0.468 0.000 2.440 181 A HA 0.593 4.897 4.320 -0.028 0.000 0.251 181 A C 0.356 177.775 177.584 -0.275 0.000 1.089 181 A CA 0.269 52.013 52.037 -0.488 0.000 0.779 181 A CB -0.062 18.415 19.000 -0.872 0.000 1.022 181 A HN 0.733 nan 8.150 nan 0.000 0.492 182 E N 3.150 123.239 120.200 -0.186 0.000 2.246 182 E HA 0.630 4.963 4.350 -0.028 0.000 0.266 182 E C -2.146 174.404 176.600 -0.084 0.000 0.880 182 E CA -1.573 54.759 56.400 -0.114 0.000 0.762 182 E CB 0.401 nan 29.700 nan 0.000 1.180 182 E HN 0.863 nan 8.360 nan 0.000 0.416 183 P HA 0.332 nan 4.420 nan 0.000 0.274 183 P C 0.366 177.607 177.300 -0.100 0.000 1.260 183 P CA -0.409 62.647 63.100 -0.072 0.000 0.793 183 P CB 0.999 32.664 31.700 -0.059 0.000 1.048 184 S N -0.552 115.106 115.700 -0.070 0.000 2.573 184 S HA 0.013 4.466 4.470 -0.028 0.000 0.297 184 S C 1.136 175.661 174.600 -0.125 0.000 1.280 184 S CA -0.226 57.942 58.200 -0.054 0.000 1.061 184 S CB -0.253 62.982 63.200 0.058 0.000 0.812 184 S HN 0.345 nan 8.310 nan 0.000 0.500 185 V N 3.499 123.244 119.914 -0.281 0.000 3.647 185 V HA 0.438 4.541 4.120 -0.028 0.000 0.279 185 V C 0.179 176.130 176.094 -0.238 0.000 1.314 185 V CA -0.184 61.965 62.300 -0.250 0.000 1.125 185 V CB -1.188 30.408 31.823 -0.379 0.000 0.907 185 V HN 0.634 nan 8.190 nan 0.000 0.434 186 F N 1.290 121.273 119.950 0.054 0.000 2.377 186 F HA 0.725 5.233 4.527 -0.032 0.000 0.328 186 F C 0.330 176.160 175.800 0.049 0.000 1.094 186 F CA -0.563 57.496 58.000 0.099 0.000 1.093 186 F CB 1.729 40.779 39.000 0.082 0.000 1.214 186 F HN 0.044 nan 8.300 nan 0.000 0.518 187 V N -0.054 120.024 119.914 0.273 0.000 3.141 187 V HA 0.597 4.700 4.120 -0.028 0.000 0.312 187 V C 0.046 176.221 176.094 0.135 0.000 1.157 187 V CA -1.102 61.262 62.300 0.106 0.000 1.041 187 V CB 2.219 34.018 31.823 -0.039 0.000 1.071 187 V HN 0.786 nan 8.190 nan 0.000 0.441 188 R N 0.355 120.902 120.500 0.078 0.000 2.237 188 R HA 0.308 4.632 4.340 -0.028 0.000 0.195 188 R C 0.611 176.969 176.300 0.098 0.000 0.956 188 R CA 1.000 57.153 56.100 0.088 0.000 1.029 188 R CB 0.414 30.751 30.300 0.061 0.000 0.972 188 R HN 0.992 nan 8.270 nan 0.000 0.493 189 T N -4.594 110.008 114.554 0.080 0.000 2.865 189 T HA 0.233 4.566 4.350 -0.028 0.000 0.294 189 T C 0.852 175.615 174.700 0.105 0.000 1.119 189 T CA -0.784 61.377 62.100 0.102 0.000 1.007 189 T CB 1.941 70.859 68.868 0.083 0.000 1.225 189 T HN -0.210 nan 8.240 nan 0.000 0.515 190 T N 1.191 115.845 114.554 0.168 0.000 2.708 190 T HA -0.032 4.301 4.350 -0.028 0.000 0.266 190 T C 2.400 177.184 174.700 0.140 0.000 1.037 190 T CA 1.762 64.008 62.100 0.244 0.000 1.146 190 T CB -0.906 68.117 68.868 0.257 0.000 0.865 190 T HN 0.852 nan 8.240 nan 0.000 0.435 191 A N 1.244 124.126 122.820 0.104 0.000 1.940 191 A HA -0.185 4.118 4.320 -0.028 0.000 0.219 191 A C 2.212 179.798 177.584 0.004 0.000 1.176 191 A CA 1.966 54.043 52.037 0.066 0.000 0.631 191 A CB -0.603 18.435 19.000 0.063 0.000 0.814 191 A HN 0.606 nan 8.150 nan 0.000 0.446 192 E N -0.821 119.361 120.200 -0.029 0.000 2.106 192 E HA -0.090 4.243 4.350 -0.028 0.000 0.192 192 E C 2.108 178.592 176.600 -0.193 0.000 0.984 192 E CA 0.814 57.163 56.400 -0.084 0.000 0.806 192 E CB -0.331 29.331 29.700 -0.064 0.000 0.750 192 E HN 0.550 nan 8.360 nan 0.000 0.458 193 G N 0.497 109.073 108.800 -0.374 0.000 2.402 193 G HA2 -0.215 3.728 3.960 -0.028 0.000 0.216 193 G HA3 -0.215 3.728 3.960 -0.028 0.000 0.216 193 G C 1.643 176.341 174.900 -0.336 0.000 1.162 193 G CA 0.849 45.440 45.100 -0.848 0.000 0.777 193 G HN 0.194 nan 8.290 nan 0.000 0.539 194 V N 1.650 121.512 119.914 -0.086 0.000 2.261 194 V HA -0.145 3.959 4.120 -0.028 0.000 0.246 194 V C 3.353 179.477 176.094 0.049 0.000 1.047 194 V CA 2.088 64.442 62.300 0.091 0.000 1.015 194 V CB -0.964 30.931 31.823 0.121 0.000 0.642 194 V HN 0.468 nan 8.190 nan 0.000 0.446 195 A N -0.091 122.730 122.820 0.001 0.000 1.908 195 A HA -0.289 4.014 4.320 -0.028 0.000 0.218 195 A C 2.386 179.957 177.584 -0.022 0.000 1.181 195 A CA 2.238 54.271 52.037 -0.007 0.000 0.627 195 A CB -0.603 18.384 19.000 -0.023 0.000 0.818 195 A HN 0.502 nan 8.150 nan 0.000 0.445 196 R N -0.563 119.895 120.500 -0.071 0.000 2.081 196 R HA -0.090 4.233 4.340 -0.028 0.000 0.235 196 R C 1.940 178.265 176.300 0.043 0.000 1.131 196 R CA 1.682 57.700 56.100 -0.137 0.000 0.960 196 R CB -0.408 29.634 30.300 -0.429 0.000 0.856 196 R HN 0.307 nan 8.270 nan 0.000 0.436 197 V N 0.970 121.001 119.914 0.195 0.000 2.261 197 V HA -0.252 3.851 4.120 -0.028 0.000 0.246 197 V C 2.316 178.492 176.094 0.137 0.000 1.047 197 V CA 2.075 64.529 62.300 0.256 0.000 1.015 197 V CB -0.498 31.469 31.823 0.241 0.000 0.642 197 V HN 0.394 nan 8.190 nan 0.000 0.446 198 R N 0.512 121.067 120.500 0.090 0.000 2.159 198 R HA -0.140 4.184 4.340 -0.028 0.000 0.237 198 R C 2.143 178.468 176.300 0.042 0.000 1.131 198 R CA 1.759 57.894 56.100 0.058 0.000 0.982 198 R CB -0.360 29.965 30.300 0.042 0.000 0.868 198 R HN 0.574 nan 8.270 nan 0.000 0.453 199 K N 0.096 120.515 120.400 0.031 0.000 2.372 199 K HA 0.181 4.484 4.320 -0.028 0.000 0.200 199 K C 1.148 177.762 176.600 0.022 0.000 1.022 199 K CA 0.239 56.536 56.287 0.016 0.000 1.125 199 K CB 0.583 nan 32.500 nan 0.000 0.855 199 K HN 0.005 nan 8.250 nan 0.000 0.524 200 S N 0.607 116.338 115.700 0.051 0.000 2.572 200 S HA 0.293 4.746 4.470 -0.028 0.000 0.228 200 S C 1.078 175.720 174.600 0.070 0.000 0.963 200 S CA 0.521 58.761 58.200 0.067 0.000 0.939 200 S CB 0.081 63.361 63.200 0.132 0.000 0.804 200 S HN 0.883 nan 8.310 nan 0.000 0.480 201 K N 0.756 121.189 120.400 0.054 0.000 3.071 201 K HA -0.167 4.136 4.320 -0.028 0.000 0.262 201 K C 1.128 177.760 176.600 0.053 0.000 0.977 201 K CA 1.331 57.646 56.287 0.046 0.000 0.721 201 K CB -2.938 nan 32.500 nan 0.000 1.293 201 K HN 1.494 nan 8.250 nan 0.000 0.475 202 G N -1.418 107.422 108.800 0.067 0.000 2.162 202 G HA2 -0.278 3.665 3.960 -0.028 0.000 0.260 202 G HA3 -0.278 3.665 3.960 -0.028 0.000 0.260 202 G C 0.860 175.804 174.900 0.074 0.000 0.976 202 G CA 0.727 45.865 45.100 0.063 0.000 0.655 202 G HN 0.888 nan 8.290 nan 0.000 0.533 203 K N -0.971 119.489 120.400 0.100 0.000 2.374 203 K HA 0.270 4.573 4.320 -0.028 0.000 0.196 203 K C -0.045 176.674 176.600 0.198 0.000 1.023 203 K CA -0.157 56.200 56.287 0.117 0.000 1.103 203 K CB 0.504 33.062 32.500 0.097 0.000 0.848 203 K HN 0.559 nan 8.250 nan 0.000 0.528 204 Y N 0.602 120.939 120.300 0.062 0.000 2.346 204 Y HA 0.490 5.024 4.550 -0.026 0.000 0.332 204 Y C -1.384 174.583 175.900 0.112 0.000 0.985 204 Y CA -1.401 56.749 58.100 0.083 0.000 1.112 204 Y CB 1.493 39.986 38.460 0.055 0.000 1.170 204 Y HN -0.019 nan 8.280 nan 0.000 0.447 205 A N 5.619 128.186 122.820 -0.421 0.000 2.304 205 A HA 0.533 4.836 4.320 -0.028 0.000 0.323 205 A C -2.202 175.109 177.584 -0.455 0.000 1.195 205 A CA -0.519 51.354 52.037 -0.273 0.000 0.826 205 A CB 0.390 19.310 19.000 -0.133 0.000 1.184 205 A HN 0.670 nan 8.150 nan 0.000 0.496 206 Y N 2.991 123.122 120.300 -0.282 0.000 2.328 206 Y HA 0.564 5.101 4.550 -0.021 0.000 0.337 206 Y C -0.899 174.998 175.900 -0.004 0.000 1.008 206 Y CA -1.373 56.657 58.100 -0.116 0.000 1.129 206 Y CB 1.007 39.533 38.460 0.109 0.000 1.185 206 Y HN 0.535 nan 8.280 nan 0.000 0.476 207 L N 8.567 129.734 121.223 -0.092 0.000 2.261 207 L HA 0.476 4.799 4.340 -0.028 0.000 0.289 207 L C -0.453 176.163 176.870 -0.424 0.000 1.059 207 L CA -0.229 54.525 54.840 -0.143 0.000 0.816 207 L CB 0.267 42.402 42.059 0.127 0.000 1.191 207 L HN 0.679 nan 8.230 nan 0.000 0.431 208 L N -0.234 120.715 121.223 -0.456 0.000 2.502 208 L HA 0.637 4.961 4.340 -0.028 0.000 0.253 208 L C -0.748 176.002 176.870 -0.200 0.000 1.070 208 L CA -1.124 53.462 54.840 -0.423 0.000 0.871 208 L CB 1.732 43.374 42.059 -0.696 0.000 1.487 208 L HN 0.296 nan 8.230 nan 0.000 0.408 209 E N 0.741 120.871 120.200 -0.117 0.000 2.414 209 E HA 0.039 4.372 4.350 -0.028 0.000 0.263 209 E C 0.922 177.511 176.600 -0.019 0.000 1.000 209 E CA 0.503 56.854 56.400 -0.081 0.000 0.914 209 E CB 1.211 30.898 29.700 -0.022 0.000 0.948 209 E HN 0.761 nan 8.360 nan 0.000 0.444 210 S N 1.894 117.562 115.700 -0.054 0.000 2.402 210 S HA -0.265 4.188 4.470 -0.028 0.000 0.233 210 S C 1.915 176.585 174.600 0.116 0.000 1.030 210 S CA 1.874 60.075 58.200 0.002 0.000 1.003 210 S CB -0.772 62.397 63.200 -0.051 0.000 0.813 210 S HN 0.713 nan 8.310 nan 0.000 0.477 211 T N 0.390 115.037 114.554 0.155 0.000 2.708 211 T HA -0.035 4.299 4.350 -0.028 0.000 0.266 211 T C 1.736 176.769 174.700 0.555 0.000 1.037 211 T CA 1.547 63.880 62.100 0.387 0.000 1.146 211 T CB -0.589 68.558 68.868 0.465 0.000 0.865 211 T HN 0.295 nan 8.240 nan 0.000 0.435 212 M N 1.871 121.708 119.600 0.395 0.000 2.175 212 M HA 0.108 4.572 4.480 -0.028 0.000 0.264 212 M C 2.261 178.738 176.300 0.295 0.000 1.063 212 M CA 0.865 56.373 55.300 0.347 0.000 1.119 212 M CB -0.961 31.805 32.600 0.276 0.000 1.377 212 M HN 0.194 nan 8.290 nan 0.000 0.415 213 N N 0.523 119.350 118.700 0.212 0.000 2.084 213 N HA -0.169 4.554 4.740 -0.028 0.000 0.190 213 N C 1.547 177.176 175.510 0.198 0.000 1.030 213 N CA 1.583 54.728 53.050 0.159 0.000 0.849 213 N CB -0.054 38.485 38.487 0.087 0.000 1.012 213 N HN 0.468 nan 8.380 nan 0.000 0.423 214 E N -1.097 119.273 120.200 0.282 0.000 2.077 214 E HA -0.223 4.111 4.350 -0.028 0.000 0.193 214 E C 1.765 178.576 176.600 0.351 0.000 0.989 214 E CA 1.107 57.723 56.400 0.361 0.000 0.800 214 E CB -0.280 29.698 29.700 0.464 0.000 0.746 214 E HN 0.468 nan 8.360 nan 0.000 0.452 215 Y N 1.525 121.911 120.300 0.144 0.000 2.114 215 Y HA -0.231 4.301 4.550 -0.029 0.000 0.284 215 Y C 1.974 177.799 175.900 -0.125 0.000 1.143 215 Y CA 1.356 59.268 58.100 -0.314 0.000 1.135 215 Y CB -0.190 37.858 38.460 -0.687 0.000 0.980 215 Y HN -0.040 nan 8.280 nan 0.000 0.499 216 I N 0.991 121.441 120.570 -0.200 0.000 2.361 216 I HA -0.272 3.881 4.170 -0.028 0.000 0.251 216 I C 2.377 178.414 176.117 -0.133 0.000 1.133 216 I CA 1.799 62.963 61.300 -0.226 0.000 1.413 216 I CB -1.431 36.579 38.000 0.016 0.000 1.073 216 I HN 0.446 nan 8.210 nan 0.000 0.424 217 E N 0.673 120.859 120.200 -0.024 0.000 2.204 217 E HA -0.212 4.121 4.350 -0.028 0.000 0.195 217 E C 1.341 177.941 176.600 0.001 0.000 0.990 217 E CA 0.903 57.318 56.400 0.024 0.000 0.821 217 E CB 0.246 30.002 29.700 0.093 0.000 0.750 217 E HN 0.417 nan 8.360 nan 0.000 0.477 218 Q N 0.288 120.056 119.800 -0.053 0.000 2.204 218 Q HA 0.161 4.484 4.340 -0.028 0.000 0.209 218 Q C -0.287 175.632 176.000 -0.136 0.000 0.861 218 Q CA 0.130 55.907 55.803 -0.042 0.000 0.971 218 Q CB 0.739 29.491 28.738 0.025 0.000 1.095 218 Q HN 0.091 nan 8.270 nan 0.000 0.486 219 R N 0.830 121.214 120.500 -0.193 0.000 2.514 219 R HA 0.383 4.707 4.340 -0.028 0.000 0.301 219 R C -0.060 176.183 176.300 -0.093 0.000 0.962 219 R CA -0.632 55.351 56.100 -0.196 0.000 0.882 219 R CB 1.718 31.826 30.300 -0.320 0.000 1.143 219 R HN -0.020 nan 8.270 nan 0.000 0.452 220 K N 2.892 123.256 120.400 -0.060 0.000 2.414 220 K HA 0.031 4.334 4.320 -0.028 0.000 0.272 220 K C -1.274 175.312 176.600 -0.024 0.000 0.993 220 K CA -0.865 55.405 56.287 -0.028 0.000 0.964 220 K CB 0.488 32.978 32.500 -0.016 0.000 0.925 220 K HN 0.337 nan 8.250 nan 0.000 0.487 221 P HA 0.029 nan 4.420 nan 0.000 0.252 221 P C -0.657 176.644 177.300 0.001 0.000 1.265 221 P CA 0.092 63.191 63.100 -0.001 0.000 0.775 221 P CB -0.385 31.318 31.700 0.005 0.000 1.128 222 c N 1.044 119.641 118.600 -0.006 0.000 4.350 222 c HA -0.117 4.436 4.570 -0.028 0.000 0.302 222 c C 1.008 175.107 174.090 0.014 0.000 1.390 222 c CA 0.987 57.317 56.329 0.002 0.000 2.016 222 c CB -3.086 39.427 42.510 0.005 0.000 1.271 222 c HN 0.530 nan 8.230 nan 0.000 0.760 223 D N -0.625 119.785 120.400 0.018 0.000 2.479 223 D HA 0.190 4.813 4.640 -0.028 0.000 0.218 223 D C 0.501 176.824 176.300 0.037 0.000 1.177 223 D CA 0.696 54.712 54.000 0.026 0.000 0.830 223 D CB 0.003 40.819 40.800 0.026 0.000 1.014 223 D HN 0.683 nan 8.370 nan 0.000 0.503 224 T N -2.437 112.141 114.554 0.040 0.000 2.950 224 T HA 0.706 5.040 4.350 -0.028 0.000 0.288 224 T C -0.155 174.577 174.700 0.053 0.000 1.035 224 T CA -0.944 61.190 62.100 0.056 0.000 1.028 224 T CB 2.437 71.349 68.868 0.073 0.000 1.109 224 T HN 0.156 nan 8.240 nan 0.000 0.514 225 M N 1.073 120.708 119.600 0.058 0.000 2.471 225 M HA 0.471 4.934 4.480 -0.028 0.000 0.284 225 M C -1.875 174.455 176.300 0.050 0.000 1.203 225 M CA -0.761 54.570 55.300 0.052 0.000 0.915 225 M CB 2.333 34.958 32.600 0.041 0.000 1.734 225 M HN 0.873 nan 8.290 nan 0.000 0.485 226 K N 3.493 123.923 120.400 0.050 0.000 2.172 226 K HA 0.656 4.960 4.320 -0.028 0.000 0.276 226 K C -1.341 175.272 176.600 0.023 0.000 1.013 226 K CA -0.583 55.726 56.287 0.037 0.000 0.913 226 K CB 1.135 33.663 32.500 0.047 0.000 1.055 226 K HN 0.579 nan 8.250 nan 0.000 0.461 227 V N 0.463 120.383 119.914 0.010 0.000 2.735 227 V HA 0.857 4.960 4.120 -0.028 0.000 0.310 227 V C 0.109 176.201 176.094 -0.005 0.000 1.061 227 V CA 0.014 62.316 62.300 0.003 0.000 0.913 227 V CB 0.666 32.488 31.823 -0.002 0.000 1.005 227 V HN 1.100 nan 8.190 nan 0.000 0.428 228 G N 2.312 111.110 108.800 -0.004 0.000 2.829 228 G HA2 0.329 4.272 3.960 -0.028 0.000 0.628 228 G HA3 0.329 4.272 3.960 -0.028 0.000 0.628 228 G C 0.219 175.115 174.900 -0.007 0.000 1.412 228 G CA -0.075 45.022 45.100 -0.005 0.000 0.864 228 G HN 2.083 nan 8.290 nan 0.000 0.544 229 G N -0.333 108.464 108.800 -0.005 0.000 2.580 229 G HA2 0.515 4.458 3.960 -0.028 0.000 0.278 229 G HA3 0.515 4.458 3.960 -0.028 0.000 0.278 229 G C 0.226 175.113 174.900 -0.022 0.000 1.212 229 G CA -0.072 45.020 45.100 -0.013 0.000 0.939 229 G HN 0.852 nan 8.290 nan 0.000 0.513 230 N N -0.949 117.722 118.700 -0.048 0.000 2.444 230 N HA 0.128 4.851 4.740 -0.028 0.000 0.255 230 N C 1.156 176.616 175.510 -0.083 0.000 1.255 230 N CA -0.639 52.356 53.050 -0.091 0.000 0.933 230 N CB 1.378 39.786 38.487 -0.132 0.000 1.143 230 N HN 0.142 nan 8.380 nan 0.000 0.453 231 L N 0.098 121.218 121.223 -0.172 0.000 2.270 231 L HA 0.059 4.382 4.340 -0.028 0.000 0.210 231 L C 0.754 177.481 176.870 -0.238 0.000 1.104 231 L CA 1.251 55.981 54.840 -0.182 0.000 0.804 231 L CB -0.584 41.188 42.059 -0.479 0.000 0.937 231 L HN 0.688 nan 8.230 nan 0.000 0.450 232 D N -3.639 116.533 120.400 -0.380 0.000 2.812 232 D HA 0.422 5.045 4.640 -0.028 0.000 0.318 232 D C -0.776 175.365 176.300 -0.265 0.000 1.234 232 D CA -0.689 53.116 54.000 -0.324 0.000 0.989 232 D CB 1.448 41.900 40.800 -0.580 0.000 1.442 232 D HN -0.250 nan 8.370 nan 0.000 0.537 233 S N -1.169 114.394 115.700 -0.227 0.000 2.619 233 S HA 0.656 5.110 4.470 -0.028 0.000 0.280 233 S C -1.090 173.377 174.600 -0.221 0.000 1.150 233 S CA -0.644 57.433 58.200 -0.206 0.000 0.978 233 S CB 0.415 63.531 63.200 -0.141 0.000 1.041 233 S HN 0.737 nan 8.310 nan 0.000 0.485 234 K N 2.409 122.649 120.400 -0.268 0.000 2.303 234 K HA 0.805 5.108 4.320 -0.028 0.000 0.258 234 K C -0.213 176.171 176.600 -0.361 0.000 0.846 234 K CA -1.017 55.094 56.287 -0.292 0.000 0.686 234 K CB 0.460 32.774 32.500 -0.310 0.000 1.425 234 K HN 0.795 nan 8.250 nan 0.000 0.345 235 G N -0.598 107.943 108.800 -0.432 0.000 2.606 235 G HA2 0.506 4.449 3.960 -0.028 0.000 0.300 235 G HA3 0.506 4.449 3.960 -0.028 0.000 0.300 235 G C -2.090 172.450 174.900 -0.600 0.000 1.360 235 G CA -0.898 43.875 45.100 -0.545 0.000 0.783 235 G HN 0.384 nan 8.290 nan 0.000 0.484 236 Y N -0.489 119.463 120.300 -0.581 0.000 2.387 236 Y HA 0.616 5.157 4.550 -0.014 0.000 0.336 236 Y C 0.869 176.258 175.900 -0.851 0.000 1.067 236 Y CA -0.410 57.264 58.100 -0.710 0.000 1.114 236 Y CB 2.511 40.415 38.460 -0.928 0.000 1.208 236 Y HN 0.746 nan 8.280 nan 0.000 0.458 237 G N 2.646 111.355 108.800 -0.152 0.000 2.619 237 G HA2 0.544 4.487 3.960 -0.028 0.000 0.296 237 G HA3 0.544 4.487 3.960 -0.028 0.000 0.296 237 G C -1.410 173.841 174.900 0.586 0.000 1.334 237 G CA -0.844 44.374 45.100 0.197 0.000 0.934 237 G HN 0.388 nan 8.290 nan 0.000 0.476 238 I N 1.269 122.172 120.570 0.554 0.000 2.496 238 I HA 0.388 4.542 4.170 -0.028 0.000 0.285 238 I C 0.826 177.058 176.117 0.190 0.000 1.080 238 I CA -0.331 61.176 61.300 0.345 0.000 1.404 238 I CB 0.793 38.918 38.000 0.207 0.000 1.403 238 I HN 0.514 nan 8.210 nan 0.000 0.539 239 A N 5.817 128.653 122.820 0.028 0.000 2.337 239 A HA 0.842 5.145 4.320 -0.028 0.000 0.329 239 A C 0.071 177.532 177.584 -0.205 0.000 1.146 239 A CA -0.367 51.521 52.037 -0.247 0.000 0.800 239 A CB 1.184 19.881 19.000 -0.505 0.000 1.220 239 A HN 0.793 nan 8.150 nan 0.000 0.472 240 T N -0.358 114.050 114.554 -0.243 0.000 2.883 240 T HA 0.751 5.084 4.350 -0.028 0.000 0.296 240 T C -3.221 171.344 174.700 -0.225 0.000 1.117 240 T CA -2.060 59.925 62.100 -0.191 0.000 1.006 240 T CB 1.498 70.289 68.868 -0.128 0.000 1.191 240 T HN 0.297 nan 8.240 nan 0.000 0.508 241 P HA 0.218 nan 4.420 nan 0.000 0.271 241 P C -0.273 176.929 177.300 -0.164 0.000 1.218 241 P CA -0.551 62.431 63.100 -0.196 0.000 0.780 241 P CB 0.397 32.003 31.700 -0.155 0.000 0.901 242 K N 1.974 122.274 120.400 -0.168 0.000 2.511 242 K HA 0.101 4.404 4.320 -0.028 0.000 0.280 242 K C 1.490 178.036 176.600 -0.089 0.000 1.008 242 K CA 1.413 57.626 56.287 -0.124 0.000 1.050 242 K CB -0.661 31.769 32.500 -0.117 0.000 0.889 242 K HN 0.873 nan 8.250 nan 0.000 0.484 243 G N 1.820 110.578 108.800 -0.069 0.000 2.162 243 G HA2 -0.298 3.646 3.960 -0.028 0.000 0.260 243 G HA3 -0.298 3.646 3.960 -0.028 0.000 0.260 243 G C 0.301 175.171 174.900 -0.051 0.000 0.976 243 G CA 0.713 45.783 45.100 -0.051 0.000 0.655 243 G HN 0.650 nan 8.290 nan 0.000 0.533 244 S N -0.197 115.464 115.700 -0.065 0.000 2.560 244 S HA 0.618 5.072 4.470 -0.028 0.000 0.284 244 S C 1.949 176.521 174.600 -0.046 0.000 1.327 244 S CA 0.872 59.033 58.200 -0.065 0.000 1.055 244 S CB 0.937 64.085 63.200 -0.086 0.000 0.868 244 S HN 1.518 nan 8.310 nan 0.000 0.506 245 S N 3.708 119.383 115.700 -0.042 0.000 2.387 245 S HA 0.006 4.460 4.470 -0.028 0.000 0.226 245 S C 1.631 176.222 174.600 -0.016 0.000 1.026 245 S CA 0.926 59.112 58.200 -0.024 0.000 0.972 245 S CB -0.501 nan 63.200 nan 0.000 0.814 245 S HN 0.646 nan 8.310 nan 0.000 0.477 246 L N 1.958 123.160 121.223 -0.035 0.000 2.191 246 L HA 0.042 4.365 4.340 -0.028 0.000 0.212 246 L C 2.578 179.451 176.870 0.004 0.000 1.103 246 L CA 1.118 55.946 54.840 -0.022 0.000 0.769 246 L CB -1.175 40.830 42.059 -0.090 0.000 0.908 246 L HN 0.415 nan 8.230 nan 0.000 0.438 247 G N -0.299 108.492 108.800 -0.016 0.000 2.553 247 G HA2 -0.459 3.484 3.960 -0.028 0.000 0.218 247 G HA3 -0.459 3.484 3.960 -0.028 0.000 0.218 247 G C 1.481 176.393 174.900 0.020 0.000 1.195 247 G CA 1.254 46.350 45.100 -0.006 0.000 0.779 247 G HN 0.517 nan 8.290 nan 0.000 0.577 248 N N 1.112 119.824 118.700 0.022 0.000 2.043 248 N HA -0.037 4.687 4.740 -0.028 0.000 0.193 248 N C 2.396 177.937 175.510 0.051 0.000 1.037 248 N CA 2.358 55.428 53.050 0.032 0.000 0.851 248 N CB -0.498 38.006 38.487 0.029 0.000 1.027 248 N HN 0.305 nan 8.380 nan 0.000 0.422 249 A N 0.286 123.148 122.820 0.070 0.000 1.883 249 A HA -0.121 4.182 4.320 -0.028 0.000 0.217 249 A C 2.514 180.162 177.584 0.106 0.000 1.186 249 A CA 2.289 54.393 52.037 0.111 0.000 0.624 249 A CB -1.344 17.741 19.000 0.141 0.000 0.822 249 A HN 0.427 nan 8.150 nan 0.000 0.444 250 V N -1.040 118.932 119.914 0.097 0.000 2.427 250 V HA -0.229 3.874 4.120 -0.028 0.000 0.248 250 V C 2.047 178.165 176.094 0.039 0.000 1.051 250 V CA 2.633 64.981 62.300 0.080 0.000 1.048 250 V CB -1.378 30.498 31.823 0.089 0.000 0.666 250 V HN 0.565 nan 8.190 nan 0.000 0.456 251 N N 0.904 119.630 118.700 0.043 0.000 2.142 251 N HA -0.072 4.651 4.740 -0.028 0.000 0.186 251 N C 1.677 177.189 175.510 0.004 0.000 1.023 251 N CA 2.007 55.080 53.050 0.037 0.000 0.852 251 N CB -0.470 38.042 38.487 0.041 0.000 0.998 251 N HN 0.579 nan 8.380 nan 0.000 0.424 252 L N -0.388 120.834 121.223 -0.001 0.000 2.141 252 L HA -0.033 4.290 4.340 -0.028 0.000 0.209 252 L C 2.386 179.154 176.870 -0.170 0.000 1.094 252 L CA 1.047 55.870 54.840 -0.028 0.000 0.763 252 L CB -0.646 41.437 42.059 0.039 0.000 0.908 252 L HN 0.237 nan 8.230 nan 0.000 0.437 253 A N -0.070 122.587 122.820 -0.272 0.000 1.898 253 A HA -0.123 4.180 4.320 -0.028 0.000 0.216 253 A C 2.346 179.761 177.584 -0.282 0.000 1.181 253 A CA 1.538 53.224 52.037 -0.584 0.000 0.620 253 A CB -0.739 18.024 19.000 -0.396 0.000 0.819 253 A HN 0.166 nan 8.150 nan 0.000 0.442 254 V N 0.311 120.158 119.914 -0.112 0.000 2.343 254 V HA -0.272 3.831 4.120 -0.028 0.000 0.247 254 V C 2.576 178.661 176.094 -0.014 0.000 1.051 254 V CA 2.012 64.302 62.300 -0.015 0.000 1.036 254 V CB -0.827 31.043 31.823 0.079 0.000 0.654 254 V HN 0.569 nan 8.190 nan 0.000 0.451 255 L N -0.346 120.860 121.223 -0.028 0.000 2.046 255 L HA -0.210 4.113 4.340 -0.028 0.000 0.208 255 L C 2.598 179.449 176.870 -0.031 0.000 1.077 255 L CA 1.842 56.672 54.840 -0.016 0.000 0.747 255 L CB -0.645 41.407 42.059 -0.012 0.000 0.896 255 L HN 0.292 nan 8.230 nan 0.000 0.432 256 K N 0.619 120.971 120.400 -0.080 0.000 2.057 256 K HA -0.131 4.172 4.320 -0.028 0.000 0.206 256 K C 2.134 178.709 176.600 -0.042 0.000 1.050 256 K CA 1.132 57.380 56.287 -0.064 0.000 0.935 256 K CB -0.016 32.415 32.500 -0.115 0.000 0.715 256 K HN 0.254 nan 8.250 nan 0.000 0.439 257 L N 0.756 121.941 121.223 -0.063 0.000 2.141 257 L HA -0.157 4.166 4.340 -0.028 0.000 0.209 257 L C 2.235 179.108 176.870 0.006 0.000 1.094 257 L CA 1.042 55.865 54.840 -0.029 0.000 0.763 257 L CB -0.530 41.502 42.059 -0.045 0.000 0.908 257 L HN 0.284 nan 8.230 nan 0.000 0.437 258 N N 0.375 119.084 118.700 0.015 0.000 2.135 258 N HA -0.229 4.494 4.740 -0.028 0.000 0.186 258 N C 1.849 177.373 175.510 0.022 0.000 1.027 258 N CA 1.232 54.303 53.050 0.034 0.000 0.849 258 N CB 0.038 38.548 38.487 0.040 0.000 1.002 258 N HN 0.235 nan 8.380 nan 0.000 0.425 259 E N -0.062 120.145 120.200 0.012 0.000 2.118 259 E HA -0.208 4.126 4.350 -0.028 0.000 0.195 259 E C 1.419 178.027 176.600 0.013 0.000 0.992 259 E CA 1.035 57.441 56.400 0.011 0.000 0.804 259 E CB -0.014 29.691 29.700 0.008 0.000 0.741 259 E HN 0.564 nan 8.360 nan 0.000 0.458 260 Q N -1.223 118.585 119.800 0.014 0.000 2.472 260 Q HA 0.028 4.351 4.340 -0.028 0.000 0.208 260 Q C 1.155 177.167 176.000 0.019 0.000 0.958 260 Q CA 0.502 56.315 55.803 0.016 0.000 0.932 260 Q CB 0.508 29.256 28.738 0.016 0.000 1.007 260 Q HN 0.492 nan 8.270 nan 0.000 0.508 261 G N 0.916 109.729 108.800 0.023 0.000 2.179 261 G HA2 -0.324 3.619 3.960 -0.028 0.000 0.260 261 G HA3 -0.324 3.619 3.960 -0.028 0.000 0.260 261 G C 0.576 175.499 174.900 0.038 0.000 0.977 261 G CA 0.445 45.563 45.100 0.030 0.000 0.641 261 G HN 0.399 nan 8.290 nan 0.000 0.533 262 L N 0.271 121.513 121.223 0.032 0.000 2.046 262 L HA 0.185 4.508 4.340 -0.028 0.000 0.208 262 L C 2.794 179.693 176.870 0.049 0.000 1.077 262 L CA 2.199 57.057 54.840 0.030 0.000 0.747 262 L CB -0.204 41.860 42.059 0.009 0.000 0.896 262 L HN 0.399 nan 8.230 nan 0.000 0.432 263 L N -0.845 120.420 121.223 0.070 0.000 2.093 263 L HA -0.182 4.141 4.340 -0.028 0.000 0.208 263 L C 2.155 179.131 176.870 0.177 0.000 1.085 263 L CA 1.084 56.008 54.840 0.139 0.000 0.755 263 L CB -0.885 41.281 42.059 0.178 0.000 0.904 263 L HN 0.332 nan 8.230 nan 0.000 0.435 264 D N 0.301 120.770 120.400 0.115 0.000 2.117 264 D HA -0.176 4.448 4.640 -0.028 0.000 0.198 264 D C 2.124 178.500 176.300 0.126 0.000 0.982 264 D CA 1.146 55.208 54.000 0.103 0.000 0.828 264 D CB 0.132 40.971 40.800 0.065 0.000 0.967 264 D HN 0.108 nan 8.370 nan 0.000 0.464 265 K N 0.574 121.038 120.400 0.107 0.000 2.097 265 K HA -0.100 4.203 4.320 -0.028 0.000 0.206 265 K C 1.975 178.662 176.600 0.144 0.000 1.049 265 K CA 0.354 56.703 56.287 0.103 0.000 0.933 265 K CB -0.347 32.192 32.500 0.064 0.000 0.717 265 K HN -0.023 nan 8.250 nan 0.000 0.442 266 L N 1.168 122.492 121.223 0.168 0.000 2.093 266 L HA -0.094 4.229 4.340 -0.028 0.000 0.208 266 L C 2.043 179.230 176.870 0.527 0.000 1.085 266 L CA 1.812 56.798 54.840 0.243 0.000 0.755 266 L CB -0.452 41.626 42.059 0.032 0.000 0.904 266 L HN 0.117 nan 8.230 nan 0.000 0.435 267 K N -0.868 119.823 120.400 0.485 0.000 2.057 267 K HA -0.163 4.140 4.320 -0.028 0.000 0.206 267 K C 1.862 178.651 176.600 0.314 0.000 1.050 267 K CA 1.391 57.860 56.287 0.303 0.000 0.935 267 K CB -0.049 32.359 32.500 -0.153 0.000 0.715 267 K HN 0.350 nan 8.250 nan 0.000 0.439 268 N N 1.518 120.386 118.700 0.280 0.000 2.149 268 N HA -0.200 4.524 4.740 -0.028 0.000 0.188 268 N C 1.566 177.245 175.510 0.282 0.000 1.019 268 N CA 1.114 54.382 53.050 0.362 0.000 0.857 268 N CB -0.183 38.482 38.487 0.296 0.000 0.997 268 N HN 0.310 nan 8.380 nan 0.000 0.426 269 K N -0.055 120.459 120.400 0.190 0.000 2.002 269 K HA -0.143 4.160 4.320 -0.028 0.000 0.209 269 K C 1.671 178.233 176.600 -0.063 0.000 1.048 269 K CA 1.337 57.611 56.287 -0.020 0.000 0.930 269 K CB -0.235 32.153 32.500 -0.186 0.000 0.714 269 K HN 0.183 nan 8.250 nan 0.000 0.438 270 W N -0.626 120.848 121.300 0.290 0.000 2.584 270 W HA 0.003 4.646 4.660 -0.028 0.000 0.264 270 W C 2.012 178.610 176.519 0.132 0.000 1.264 270 W CA -0.228 57.251 57.345 0.222 0.000 1.306 270 W CB -0.015 29.596 29.460 0.251 0.000 1.110 270 W HN 0.231 nan 8.180 nan 0.000 0.606 271 W N -2.044 119.262 121.300 0.010 0.000 2.644 271 W HA -0.018 4.626 4.660 -0.027 0.000 0.279 271 W C 1.536 177.802 176.519 -0.421 0.000 1.164 271 W CA 0.928 58.087 57.345 -0.310 0.000 1.457 271 W CB -0.691 28.243 29.460 -0.877 0.000 1.087 271 W HN -0.051 nan 8.180 nan 0.000 0.573 272 Y N -0.013 120.501 120.300 0.356 0.000 2.422 272 Y HA -0.008 4.524 4.550 -0.030 0.000 0.291 272 Y C 2.129 178.091 175.900 0.104 0.000 1.144 272 Y CA 0.187 58.402 58.100 0.191 0.000 1.208 272 Y CB -0.814 37.742 38.460 0.161 0.000 1.195 272 Y HN -0.284 nan 8.280 nan 0.000 0.535 273 D N 0.999 121.518 120.400 0.199 0.000 2.149 273 D HA -0.127 4.496 4.640 -0.028 0.000 0.198 273 D C 1.088 177.406 176.300 0.030 0.000 0.990 273 D CA 1.460 55.510 54.000 0.083 0.000 0.839 273 D CB -0.226 40.583 40.800 0.016 0.000 0.948 273 D HN 0.303 nan 8.370 nan 0.000 0.460 274 K N 0.500 120.906 120.400 0.011 0.000 2.437 274 K HA 0.235 4.539 4.320 -0.028 0.000 0.198 274 K C 0.978 177.597 176.600 0.032 0.000 1.024 274 K CA -0.305 55.977 56.287 -0.008 0.000 1.148 274 K CB 0.840 33.307 32.500 -0.054 0.000 0.860 274 K HN -0.007 nan 8.250 nan 0.000 0.515 275 G N 1.122 109.957 108.800 0.059 0.000 2.699 275 G HA2 -0.062 3.881 3.960 -0.028 0.000 0.246 275 G HA3 -0.062 3.881 3.960 -0.028 0.000 0.246 275 G C 0.085 175.000 174.900 0.024 0.000 1.219 275 G CA -0.267 44.863 45.100 0.049 0.000 0.866 275 G HN 0.293 nan 8.290 nan 0.000 0.572 276 E N -1.061 119.140 120.200 0.003 0.000 2.641 276 E HA 0.148 4.481 4.350 -0.028 0.000 0.224 276 E C 0.013 176.617 176.600 0.007 0.000 0.951 276 E CA -0.299 56.101 56.400 -0.000 0.000 1.102 276 E CB 0.671 30.359 29.700 -0.020 0.000 1.091 276 E HN 0.355 nan 8.360 nan 0.000 0.507 277 c N 0.000 118.611 118.600 0.019 0.000 2.653 277 c HA 0.000 4.553 4.570 -0.028 0.000 0.325 277 c CA 0.000 56.343 56.329 0.023 0.000 1.963 277 c CB 0.000 42.524 42.510 0.023 0.000 2.134 277 c HN 0.000 nan 8.230 nan 0.000 0.568