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 3cif_1_A DATA FIRST_RESID 2 DATA SEQUENCE TATLGINGFG RIGRLVLRAC MERNDITVVA INDPFMDVEY MAYLLKYDSV DATA SEQUENCE HGNFNGTVEV SGKDLCINGK VVKVFQAKDP AEIPWGASGA QIVCESTGVF DATA SEQUENCE TTEEKASLHL KGGAKKVIIS APPKDNVPMY VMGVNNTEYD PSKFNVISNA DATA SEQUENCE SSTTNCLAPL AKIINDKFGI VEGLMTTVHS LTANQLTVDG PSKGGKDWRA DATA SEQUENCE GRCAGNNIIP ASTGAAKAVG KVIPALNGKL TGMAIRVPTP DVSVVDLTCK DATA SEQUENCE LAKPASIEEI YQAVKEASNG PMKGIMGYTS DDVVSTDFIG CKYSSILDKN DATA SEQUENCE ACIALNDSFV KLISWYDNES GYSNRLVDLA VYVASRGL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.693 174.700 -0.012 0.000 1.109 2 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 A N 3.564 126.373 122.820 -0.018 0.000 2.351 3 A HA 0.781 5.101 4.320 0.000 0.000 0.257 3 A C 0.802 178.377 177.584 -0.014 0.000 1.087 3 A CA 0.007 52.031 52.037 -0.022 0.000 0.798 3 A CB 0.314 19.293 19.000 -0.035 0.000 1.033 3 A HN 1.282 nan 8.150 nan 0.000 0.488 4 T N -0.380 114.166 114.554 -0.014 0.000 2.855 4 T HA 0.612 4.962 4.350 0.000 0.000 0.281 4 T C -0.676 174.008 174.700 -0.027 0.000 1.007 4 T CA -0.569 61.529 62.100 -0.004 0.000 1.009 4 T CB 1.036 69.914 68.868 0.016 0.000 0.983 4 T HN 0.641 nan 8.240 nan 0.000 0.455 5 L N 2.342 123.552 121.223 -0.022 0.000 2.365 5 L HA 0.817 5.157 4.340 0.000 0.000 0.273 5 L C 0.141 176.980 176.870 -0.051 0.000 1.000 5 L CA -0.165 54.637 54.840 -0.063 0.000 0.819 5 L CB 1.803 43.834 42.059 -0.047 0.000 1.284 5 L HN 1.057 nan 8.230 nan 0.000 0.418 6 G N 4.928 113.611 108.800 -0.195 0.000 2.388 6 G HA2 0.650 4.610 3.960 0.000 0.000 0.330 6 G HA3 0.650 4.610 3.960 0.000 0.000 0.330 6 G C -1.102 173.639 174.900 -0.265 0.000 1.142 6 G CA -0.474 44.498 45.100 -0.215 0.000 0.908 6 G HN 0.555 nan 8.290 nan 0.000 0.473 7 I N 1.608 122.215 120.570 0.062 0.000 2.382 7 I HA 0.204 4.374 4.170 0.000 0.000 0.286 7 I C -0.629 175.679 176.117 0.318 0.000 1.002 7 I CA -0.857 60.520 61.300 0.128 0.000 1.135 7 I CB 2.047 40.177 38.000 0.217 0.000 1.288 7 I HN 0.296 nan 8.210 nan 0.000 0.448 8 N N 4.843 123.694 118.700 0.253 0.000 2.457 8 N HA 0.579 5.319 4.740 0.000 0.000 0.250 8 N C -0.197 175.518 175.510 0.341 0.000 0.982 8 N CA 0.175 53.466 53.050 0.402 0.000 0.941 8 N CB 1.281 40.047 38.487 0.465 0.000 1.120 8 N HN 0.842 nan 8.380 nan 0.000 0.505 9 G N 3.094 112.106 108.800 0.353 0.000 2.897 9 G HA2 -0.209 3.751 3.960 0.000 0.000 0.436 9 G HA3 -0.209 3.751 3.960 0.000 0.000 0.436 9 G C -0.685 174.405 174.900 0.318 0.000 1.079 9 G CA -0.752 44.529 45.100 0.302 0.000 1.090 9 G HN 0.503 nan 8.290 nan 0.000 0.480 10 F N 3.706 123.729 119.950 0.122 0.000 2.752 10 F HA 0.531 5.058 4.527 0.000 0.000 0.332 10 F C 1.133 176.962 175.800 0.047 0.000 1.188 10 F CA -0.198 57.850 58.000 0.079 0.000 1.296 10 F CB -0.146 38.895 39.000 0.069 0.000 1.526 10 F HN 0.591 nan 8.300 nan 0.000 0.576 11 G N 1.266 110.059 108.800 -0.011 0.000 2.695 11 G HA2 0.167 4.127 3.960 0.000 0.000 0.213 11 G HA3 0.167 4.127 3.960 0.000 0.000 0.213 11 G C 1.039 175.863 174.900 -0.126 0.000 1.406 11 G CA -0.394 44.664 45.100 -0.070 0.000 1.049 11 G HN 0.119 nan 8.290 nan 0.000 0.573 12 R N -0.661 119.803 120.500 -0.060 0.000 2.080 12 R HA -0.067 4.273 4.340 0.000 0.000 0.236 12 R C 2.425 178.710 176.300 -0.026 0.000 1.137 12 R CA 0.963 57.042 56.100 -0.035 0.000 0.943 12 R CB -0.996 29.311 30.300 0.010 0.000 0.846 12 R HN 0.411 nan 8.270 nan 0.000 0.431 13 I N -0.122 120.456 120.570 0.014 0.000 2.233 13 I HA -0.085 4.085 4.170 0.000 0.000 0.243 13 I C 2.439 178.580 176.117 0.040 0.000 1.093 13 I CA 1.424 62.761 61.300 0.062 0.000 1.380 13 I CB -1.892 36.185 38.000 0.127 0.000 1.067 13 I HN 0.210 nan 8.210 nan 0.000 0.413 14 G N 1.350 110.171 108.800 0.034 0.000 2.529 14 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 14 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 14 G C 1.881 176.767 174.900 -0.024 0.000 1.177 14 G CA 0.641 45.787 45.100 0.077 0.000 0.773 14 G HN 0.342 nan 8.290 nan 0.000 0.573 15 R N -0.338 119.958 120.500 -0.340 0.000 2.115 15 R HA 0.169 4.509 4.340 0.000 0.000 0.226 15 R C 2.607 178.821 176.300 -0.143 0.000 1.100 15 R CA 0.610 56.412 56.100 -0.495 0.000 0.980 15 R CB -0.343 29.520 30.300 -0.728 0.000 0.875 15 R HN 0.341 nan 8.270 nan 0.000 0.445 16 L N 0.141 121.304 121.223 -0.101 0.000 2.240 16 L HA -0.066 4.274 4.340 0.000 0.000 0.211 16 L C 2.255 179.112 176.870 -0.022 0.000 1.106 16 L CA 0.389 55.184 54.840 -0.077 0.000 0.793 16 L CB -0.142 41.838 42.059 -0.131 0.000 0.927 16 L HN -0.023 nan 8.230 nan 0.000 0.446 17 V N 0.288 120.210 119.914 0.012 0.000 2.343 17 V HA -0.314 3.806 4.120 0.000 0.000 0.247 17 V C 2.360 178.489 176.094 0.058 0.000 1.051 17 V CA 1.857 64.176 62.300 0.031 0.000 1.036 17 V CB -0.238 31.613 31.823 0.047 0.000 0.654 17 V HN 0.370 nan 8.190 nan 0.000 0.451 18 L N -0.314 120.974 121.223 0.108 0.000 2.017 18 L HA -0.198 4.143 4.340 0.000 0.000 0.208 18 L C 2.825 179.789 176.870 0.156 0.000 1.073 18 L CA 1.763 56.696 54.840 0.155 0.000 0.745 18 L CB -0.321 41.897 42.059 0.266 0.000 0.894 18 L HN 0.201 nan 8.230 nan 0.000 0.432 19 R N -0.358 120.233 120.500 0.151 0.000 2.091 19 R HA -0.184 4.156 4.340 0.000 0.000 0.238 19 R C 2.306 178.646 176.300 0.067 0.000 1.136 19 R CA 1.381 57.583 56.100 0.170 0.000 0.959 19 R CB -0.638 29.730 30.300 0.112 0.000 0.856 19 R HN 0.540 nan 8.270 nan 0.000 0.437 20 A N 0.651 123.485 122.820 0.024 0.000 1.902 20 A HA -0.195 4.125 4.320 0.000 0.000 0.217 20 A C 2.444 180.031 177.584 0.007 0.000 1.181 20 A CA 1.528 53.562 52.037 -0.005 0.000 0.623 20 A CB -0.839 18.147 19.000 -0.023 0.000 0.818 20 A HN 0.458 nan 8.150 nan 0.000 0.443 21 C N -0.854 118.464 119.300 0.030 0.000 2.429 21 C HA -0.111 4.349 4.460 0.000 0.000 0.277 21 C C 2.815 177.830 174.990 0.042 0.000 1.262 21 C CA 1.275 60.312 59.018 0.031 0.000 1.733 21 C CB -1.008 26.758 27.740 0.044 0.000 2.010 21 C HN 0.580 nan 8.230 nan 0.000 0.483 22 M N 0.565 120.210 119.600 0.076 0.000 2.358 22 M HA -0.100 4.380 4.480 0.000 0.000 0.264 22 M C 1.685 177.995 176.300 0.018 0.000 1.064 22 M CA 1.411 56.761 55.300 0.083 0.000 1.093 22 M CB -1.221 31.488 32.600 0.182 0.000 1.401 22 M HN 0.538 nan 8.290 nan 0.000 0.440 23 E N -0.229 119.968 120.200 -0.004 0.000 2.478 23 E HA 0.051 4.401 4.350 0.000 0.000 0.194 23 E C 0.187 176.773 176.600 -0.023 0.000 1.045 23 E CA 0.134 56.516 56.400 -0.031 0.000 0.868 23 E CB 0.419 30.093 29.700 -0.044 0.000 0.885 23 E HN 0.437 nan 8.360 nan 0.000 0.505 24 R N 0.936 121.430 120.500 -0.011 0.000 2.803 24 R HA 0.235 4.575 4.340 0.000 0.000 0.276 24 R C 0.355 176.652 176.300 -0.005 0.000 0.978 24 R CA -0.484 55.609 56.100 -0.013 0.000 0.939 24 R CB 0.783 31.073 30.300 -0.015 0.000 1.179 24 R HN 0.000 nan 8.270 nan 0.000 0.472 25 N N 0.455 119.151 118.700 -0.007 0.000 2.205 25 N HA -0.077 4.663 4.740 0.000 0.000 0.201 25 N C -0.159 175.349 175.510 -0.004 0.000 1.128 25 N CA 0.152 53.200 53.050 -0.003 0.000 0.867 25 N CB 0.354 38.838 38.487 -0.004 0.000 0.996 25 N HN 0.606 nan 8.380 nan 0.000 0.503 26 D N -0.106 120.290 120.400 -0.007 0.000 2.395 26 D HA 0.238 4.878 4.640 0.000 0.000 0.213 26 D C 0.209 176.503 176.300 -0.010 0.000 1.110 26 D CA -0.335 53.660 54.000 -0.008 0.000 0.835 26 D CB 0.418 41.212 40.800 -0.011 0.000 0.965 26 D HN 0.384 nan 8.370 nan 0.000 0.505 27 I N -0.347 120.219 120.570 -0.006 0.000 2.787 27 I HA 0.352 4.522 4.170 0.000 0.000 0.294 27 I C -1.801 174.319 176.117 0.005 0.000 1.365 27 I CA -0.170 61.126 61.300 -0.006 0.000 1.029 27 I CB 2.293 40.284 38.000 -0.014 0.000 1.313 27 I HN -0.233 nan 8.210 nan 0.000 0.431 28 T N 5.877 120.436 114.554 0.008 0.000 2.928 28 T HA 0.407 4.757 4.350 0.000 0.000 0.296 28 T C -0.800 173.915 174.700 0.025 0.000 1.000 28 T CA -0.436 61.676 62.100 0.021 0.000 0.989 28 T CB 1.838 70.718 68.868 0.021 0.000 1.005 28 T HN 0.258 nan 8.240 nan 0.000 0.442 29 V N 3.883 123.819 119.914 0.037 0.000 2.508 29 V HA 0.165 4.285 4.120 0.000 0.000 0.281 29 V C 0.845 176.966 176.094 0.045 0.000 1.041 29 V CA -0.001 62.325 62.300 0.044 0.000 1.016 29 V CB 1.098 32.957 31.823 0.060 0.000 0.984 29 V HN 0.878 nan 8.190 nan 0.000 0.478 30 V N 3.198 123.150 119.914 0.065 0.000 3.612 30 V HA 0.543 4.663 4.120 0.000 0.000 0.268 30 V C 0.586 176.741 176.094 0.101 0.000 1.365 30 V CA 0.784 63.128 62.300 0.073 0.000 1.044 30 V CB 0.470 32.344 31.823 0.085 0.000 0.820 30 V HN 0.904 nan 8.190 nan 0.000 0.444 31 A N 0.347 123.268 122.820 0.167 0.000 2.574 31 A HA 0.866 5.186 4.320 0.000 0.000 0.297 31 A C -1.458 176.288 177.584 0.270 0.000 1.062 31 A CA -0.341 51.844 52.037 0.247 0.000 0.686 31 A CB 1.793 21.109 19.000 0.526 0.000 1.285 31 A HN 0.149 nan 8.150 nan 0.000 0.403 32 I N 1.329 121.975 120.570 0.126 0.000 2.569 32 I HA 0.383 4.553 4.170 0.000 0.000 0.290 32 I C -0.630 175.560 176.117 0.123 0.000 1.088 32 I CA -0.573 60.768 61.300 0.070 0.000 1.047 32 I CB 2.563 40.354 38.000 -0.349 0.000 1.237 32 I HN 0.711 nan 8.210 nan 0.000 0.421 33 N N 3.958 122.813 118.700 0.259 0.000 2.314 33 N HA 0.480 5.220 4.740 0.000 0.000 0.294 33 N C -1.784 173.864 175.510 0.230 0.000 1.029 33 N CA -0.314 52.867 53.050 0.220 0.000 0.845 33 N CB 1.582 40.189 38.487 0.200 0.000 1.321 33 N HN 0.524 nan 8.380 nan 0.000 0.481 34 D N 3.554 124.059 120.400 0.176 0.000 2.419 34 D HA 0.176 4.816 4.640 0.000 0.000 0.219 34 D C -2.382 174.002 176.300 0.139 0.000 1.349 34 D CA -1.064 53.068 54.000 0.221 0.000 0.964 34 D CB 2.117 43.077 40.800 0.265 0.000 1.463 34 D HN 0.361 nan 8.370 nan 0.000 0.573 35 P HA 0.059 nan 4.420 nan 0.000 0.237 35 P C 0.918 178.041 177.300 -0.295 0.000 1.178 35 P CA 0.253 63.251 63.100 -0.170 0.000 0.766 35 P CB -0.049 31.450 31.700 -0.334 0.000 0.876 36 F N 0.188 120.191 119.950 0.088 0.000 2.695 36 F HA 0.325 4.852 4.527 0.000 0.000 0.303 36 F C 1.337 177.188 175.800 0.084 0.000 1.091 36 F CA -0.034 58.013 58.000 0.080 0.000 1.300 36 F CB -0.061 38.976 39.000 0.060 0.000 1.071 36 F HN -0.134 nan 8.300 nan 0.000 0.578 37 M N -0.447 119.276 119.600 0.204 0.000 2.322 37 M HA 0.447 4.927 4.480 0.000 0.000 0.286 37 M C -1.613 174.790 176.300 0.172 0.000 1.111 37 M CA -1.068 54.350 55.300 0.197 0.000 0.941 37 M CB 2.089 34.711 32.600 0.036 0.000 1.671 37 M HN -0.095 nan 8.290 nan 0.000 0.470 38 D N 1.993 122.519 120.400 0.210 0.000 2.433 38 D HA 0.179 4.819 4.640 0.000 0.000 0.255 38 D C 0.916 177.286 176.300 0.117 0.000 1.226 38 D CA -0.724 53.350 54.000 0.122 0.000 1.015 38 D CB 0.976 41.831 40.800 0.092 0.000 1.091 38 D HN 0.424 nan 8.370 nan 0.000 0.527 39 V N 0.017 119.958 119.914 0.046 0.000 2.392 39 V HA -0.256 3.864 4.120 0.000 0.000 0.249 39 V C 2.011 178.147 176.094 0.071 0.000 1.059 39 V CA 2.208 64.517 62.300 0.016 0.000 1.051 39 V CB -0.655 31.146 31.823 -0.037 0.000 0.658 39 V HN 0.552 nan 8.190 nan 0.000 0.455 40 E N -1.245 119.010 120.200 0.092 0.000 2.072 40 E HA -0.216 4.134 4.350 0.000 0.000 0.191 40 E C 2.159 178.898 176.600 0.232 0.000 0.985 40 E CA 1.559 58.028 56.400 0.115 0.000 0.801 40 E CB -0.243 29.493 29.700 0.061 0.000 0.750 40 E HN 0.728 nan 8.360 nan 0.000 0.452 41 Y N 0.869 121.234 120.300 0.108 0.000 2.200 41 Y HA -0.106 4.444 4.550 0.000 0.000 0.290 41 Y C 2.080 178.130 175.900 0.251 0.000 1.137 41 Y CA 1.097 59.301 58.100 0.174 0.000 1.163 41 Y CB -0.262 38.282 38.460 0.140 0.000 0.988 41 Y HN 0.014 nan 8.280 nan 0.000 0.518 42 M N -0.900 118.901 119.600 0.335 0.000 2.108 42 M HA -0.257 4.223 4.480 0.000 0.000 0.261 42 M C 2.424 178.902 176.300 0.297 0.000 1.066 42 M CA 1.908 57.387 55.300 0.299 0.000 1.107 42 M CB -0.531 32.115 32.600 0.077 0.000 1.356 42 M HN 0.270 nan 8.290 nan 0.000 0.406 43 A N -0.524 122.417 122.820 0.203 0.000 1.902 43 A HA -0.233 4.087 4.320 0.000 0.000 0.217 43 A C 1.993 179.679 177.584 0.170 0.000 1.181 43 A CA 1.615 53.729 52.037 0.128 0.000 0.623 43 A CB -1.122 17.934 19.000 0.093 0.000 0.818 43 A HN 0.611 nan 8.150 nan 0.000 0.443 44 Y N 0.428 120.839 120.300 0.186 0.000 2.145 44 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 44 Y C 1.902 177.958 175.900 0.261 0.000 1.145 44 Y CA 1.958 60.213 58.100 0.259 0.000 1.148 44 Y CB -0.320 38.336 38.460 0.327 0.000 0.981 44 Y HN 0.192 nan 8.280 nan 0.000 0.507 45 L N -0.506 120.834 121.223 0.195 0.000 2.217 45 L HA -0.146 4.194 4.340 0.000 0.000 0.211 45 L C 2.254 179.077 176.870 -0.079 0.000 1.107 45 L CA 0.644 55.486 54.840 0.004 0.000 0.783 45 L CB -0.463 41.628 42.059 0.054 0.000 0.919 45 L HN 0.344 nan 8.230 nan 0.000 0.442 46 L N -0.033 121.177 121.223 -0.022 0.000 2.095 46 L HA -0.152 4.188 4.340 0.000 0.000 0.204 46 L C 2.468 179.248 176.870 -0.149 0.000 1.080 46 L CA 1.745 56.526 54.840 -0.098 0.000 0.759 46 L CB -0.545 41.482 42.059 -0.053 0.000 0.914 46 L HN 0.065 nan 8.230 nan 0.000 0.439 47 K N -1.502 118.770 120.400 -0.214 0.000 2.057 47 K HA -0.149 4.171 4.320 0.000 0.000 0.207 47 K C -0.367 175.960 176.600 -0.455 0.000 1.049 47 K CA 1.067 57.142 56.287 -0.353 0.000 0.931 47 K CB -0.031 32.147 32.500 -0.537 0.000 0.714 47 K HN 0.240 nan 8.250 nan 0.000 0.440 48 Y N 0.028 120.237 120.300 -0.153 0.000 2.393 48 Y HA 0.327 4.877 4.550 0.000 0.000 0.341 48 Y C -0.527 175.296 175.900 -0.128 0.000 0.988 48 Y CA -1.334 56.670 58.100 -0.160 0.000 1.078 48 Y CB 1.713 39.992 38.460 -0.301 0.000 1.203 48 Y HN -0.074 nan 8.280 nan 0.000 0.453 49 D N 0.529 120.996 120.400 0.112 0.000 2.936 49 D HA 0.200 4.840 4.640 0.000 0.000 0.238 49 D C -0.229 176.104 176.300 0.055 0.000 1.248 49 D CA -0.172 53.872 54.000 0.074 0.000 0.903 49 D CB 2.175 43.042 40.800 0.111 0.000 1.544 49 D HN 0.545 nan 8.370 nan 0.000 0.543 50 S N 1.374 117.088 115.700 0.024 0.000 2.515 50 S HA -0.023 4.447 4.470 0.000 0.000 0.231 50 S C 1.601 176.169 174.600 -0.053 0.000 0.987 50 S CA 0.330 58.528 58.200 -0.003 0.000 0.936 50 S CB 0.577 63.776 63.200 -0.001 0.000 0.766 50 S HN 0.433 nan 8.310 nan 0.000 0.528 51 V N -0.168 119.680 119.914 -0.109 0.000 3.090 51 V HA 0.124 4.244 4.120 0.000 0.000 0.237 51 V C 1.163 177.035 176.094 -0.369 0.000 1.209 51 V CA 0.479 62.600 62.300 -0.297 0.000 1.209 51 V CB -0.169 31.359 31.823 -0.490 0.000 0.971 51 V HN 0.453 nan 8.190 nan 0.000 0.477 52 H N 0.446 119.522 119.070 0.010 0.000 2.594 52 H HA 0.483 5.039 4.556 0.000 0.000 0.279 52 H C 1.183 176.518 175.328 0.011 0.000 1.042 52 H CA 0.890 56.943 56.048 0.009 0.000 1.177 52 H CB 0.609 30.378 29.762 0.012 0.000 1.524 52 H HN 0.477 nan 8.280 nan 0.000 0.537 53 G N 1.671 110.522 108.800 0.087 0.000 2.760 53 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 53 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 53 G C -0.481 174.471 174.900 0.087 0.000 1.359 53 G CA -0.770 44.373 45.100 0.072 0.000 0.861 53 G HN 0.308 nan 8.290 nan 0.000 0.541 54 N N -0.488 118.257 118.700 0.074 0.000 2.407 54 N HA 0.331 5.071 4.740 0.000 0.000 0.250 54 N C 0.336 175.874 175.510 0.046 0.000 1.236 54 N CA -0.053 53.025 53.050 0.048 0.000 0.879 54 N CB 0.191 38.699 38.487 0.034 0.000 1.088 54 N HN 0.608 nan 8.380 nan 0.000 0.450 55 F N 1.649 121.539 119.950 -0.100 0.000 2.608 55 F HA -0.013 4.514 4.527 0.000 0.000 0.380 55 F C 0.889 176.658 175.800 -0.053 0.000 1.083 55 F CA -0.362 57.596 58.000 -0.072 0.000 1.266 55 F CB 0.190 39.137 39.000 -0.088 0.000 1.076 55 F HN 0.382 nan 8.300 nan 0.000 0.574 56 N N 4.472 122.694 118.700 -0.797 0.000 2.605 56 N HA 0.480 5.220 4.740 0.000 0.000 0.258 56 N C -0.116 174.920 175.510 -0.791 0.000 1.156 56 N CA 0.901 53.587 53.050 -0.607 0.000 1.008 56 N CB -0.089 38.150 38.487 -0.414 0.000 1.354 56 N HN 0.998 nan 8.380 nan 0.000 0.509 57 G N 0.550 109.134 108.800 -0.360 0.000 2.320 57 G HA2 0.099 4.059 3.960 0.000 0.000 0.274 57 G HA3 0.099 4.059 3.960 0.000 0.000 0.274 57 G C -1.264 173.784 174.900 0.247 0.000 1.324 57 G CA -0.314 44.757 45.100 -0.049 0.000 0.957 57 G HN 0.557 nan 8.290 nan 0.000 0.481 58 T N -2.050 112.677 114.554 0.290 0.000 2.797 58 T HA 0.703 5.053 4.350 0.000 0.000 0.279 58 T C -0.685 174.096 174.700 0.134 0.000 0.991 58 T CA -0.698 61.512 62.100 0.183 0.000 0.979 58 T CB 1.910 70.834 68.868 0.094 0.000 0.943 58 T HN 1.263 nan 8.240 nan 0.000 0.444 59 V N 3.571 123.504 119.914 0.032 0.000 2.407 59 V HA 0.532 4.652 4.120 0.000 0.000 0.291 59 V C -0.576 175.501 176.094 -0.028 0.000 1.018 59 V CA -0.697 61.559 62.300 -0.073 0.000 0.842 59 V CB 1.328 33.032 31.823 -0.198 0.000 0.996 59 V HN 0.923 nan 8.190 nan 0.000 0.426 60 E N 3.268 123.454 120.200 -0.023 0.000 2.288 60 E HA 0.517 4.867 4.350 0.000 0.000 0.268 60 E C -1.173 175.419 176.600 -0.015 0.000 0.885 60 E CA -0.789 55.607 56.400 -0.006 0.000 0.767 60 E CB 3.041 32.742 29.700 0.002 0.000 1.220 60 E HN 0.325 nan 8.360 nan 0.000 0.427 61 V N 1.764 121.676 119.914 -0.004 0.000 2.408 61 V HA 0.146 4.266 4.120 0.000 0.000 0.267 61 V C 0.407 176.492 176.094 -0.015 0.000 1.047 61 V CA -0.159 62.134 62.300 -0.011 0.000 0.937 61 V CB 1.155 32.980 31.823 0.003 0.000 0.999 61 V HN 0.567 nan 8.190 nan 0.000 0.472 62 S N 4.645 120.329 115.700 -0.027 0.000 2.475 62 S HA 0.587 5.057 4.470 0.000 0.000 0.249 62 S C 0.825 175.406 174.600 -0.032 0.000 1.298 62 S CA 0.367 58.552 58.200 -0.025 0.000 1.125 62 S CB -0.188 62.996 63.200 -0.026 0.000 1.054 62 S HN 1.467 nan 8.310 nan 0.000 0.484 63 G N 4.953 113.738 108.800 -0.025 0.000 2.620 63 G HA2 -0.381 3.579 3.960 0.000 0.000 0.315 63 G HA3 -0.381 3.579 3.960 0.000 0.000 0.315 63 G C 0.955 175.832 174.900 -0.039 0.000 1.179 63 G CA 0.761 45.844 45.100 -0.028 0.000 0.971 63 G HN 0.649 nan 8.290 nan 0.000 0.544 64 K N 1.106 121.474 120.400 -0.053 0.000 2.228 64 K HA 0.048 4.369 4.320 0.000 0.000 0.202 64 K C 0.159 176.693 176.600 -0.110 0.000 1.051 64 K CA 1.386 57.628 56.287 -0.075 0.000 0.960 64 K CB -0.082 32.369 32.500 -0.082 0.000 0.743 64 K HN 0.558 nan 8.250 nan 0.000 0.458 65 D N 0.022 120.358 120.400 -0.108 0.000 2.506 65 D HA 0.273 4.913 4.640 0.000 0.000 0.254 65 D C -0.362 175.876 176.300 -0.104 0.000 1.089 65 D CA -0.556 53.361 54.000 -0.138 0.000 1.050 65 D CB 1.406 42.119 40.800 -0.146 0.000 1.221 65 D HN -0.026 nan 8.370 nan 0.000 0.589 66 L N 0.335 121.487 121.223 -0.118 0.000 2.343 66 L HA 0.383 4.723 4.340 0.000 0.000 0.275 66 L C -0.139 176.688 176.870 -0.072 0.000 1.056 66 L CA -0.675 54.108 54.840 -0.095 0.000 0.804 66 L CB 1.684 43.667 42.059 -0.126 0.000 1.203 66 L HN 0.282 nan 8.230 nan 0.000 0.440 67 C N 5.193 124.462 119.300 -0.052 0.000 2.291 67 C HA 0.598 5.058 4.460 0.000 0.000 0.322 67 C C -0.184 174.791 174.990 -0.025 0.000 1.205 67 C CA -0.543 58.457 59.018 -0.031 0.000 1.495 67 C CB -0.856 26.874 27.740 -0.017 0.000 2.127 67 C HN 0.613 nan 8.230 nan 0.000 0.452 68 I N 6.767 127.328 120.570 -0.016 0.000 2.382 68 I HA 0.363 4.533 4.170 0.000 0.000 0.285 68 I C 0.030 176.191 176.117 0.073 0.000 1.007 68 I CA -0.163 61.141 61.300 0.006 0.000 1.142 68 I CB 0.970 38.943 38.000 -0.044 0.000 1.289 68 I HN 0.631 nan 8.210 nan 0.000 0.453 69 N N 5.189 123.956 118.700 0.112 0.000 2.727 69 N HA -0.211 4.529 4.740 0.000 0.000 0.249 69 N C 0.991 176.534 175.510 0.055 0.000 1.048 69 N CA 1.360 54.469 53.050 0.098 0.000 0.714 69 N CB -1.000 37.557 38.487 0.117 0.000 0.959 69 N HN 1.177 nan 8.380 nan 0.000 0.544 70 G N -1.572 107.252 108.800 0.039 0.000 2.205 70 G HA2 -0.370 3.590 3.960 0.000 0.000 0.261 70 G HA3 -0.370 3.590 3.960 0.000 0.000 0.261 70 G C 0.037 174.948 174.900 0.018 0.000 0.980 70 G CA 0.829 45.944 45.100 0.024 0.000 0.632 70 G HN 0.525 nan 8.290 nan 0.000 0.533 71 K N 0.639 121.051 120.400 0.021 0.000 2.183 71 K HA 0.551 4.871 4.320 0.000 0.000 0.274 71 K C 0.270 176.870 176.600 0.000 0.000 1.009 71 K CA -0.705 55.591 56.287 0.015 0.000 0.888 71 K CB 2.414 34.928 32.500 0.024 0.000 1.078 71 K HN 0.033 nan 8.250 nan 0.000 0.459 72 V N 3.987 123.897 119.914 -0.006 0.000 2.470 72 V HA 0.082 4.202 4.120 0.000 0.000 0.276 72 V C -0.043 176.034 176.094 -0.029 0.000 1.040 72 V CA -0.501 61.785 62.300 -0.022 0.000 1.008 72 V CB 1.008 32.819 31.823 -0.020 0.000 0.990 72 V HN 0.423 nan 8.190 nan 0.000 0.477 73 V N 6.216 126.096 119.914 -0.057 0.000 2.378 73 V HA 0.391 4.511 4.120 0.000 0.000 0.288 73 V C 0.206 176.218 176.094 -0.138 0.000 1.016 73 V CA -1.168 61.088 62.300 -0.073 0.000 0.840 73 V CB 1.642 33.414 31.823 -0.085 0.000 0.994 73 V HN 0.726 nan 8.190 nan 0.000 0.431 74 K N 3.293 123.605 120.400 -0.147 0.000 2.326 74 K HA 0.446 4.766 4.320 0.000 0.000 0.275 74 K C -0.496 175.776 176.600 -0.546 0.000 1.018 74 K CA -0.119 55.965 56.287 -0.339 0.000 0.962 74 K CB 1.698 34.035 32.500 -0.273 0.000 0.953 74 K HN 0.406 nan 8.250 nan 0.000 0.475 75 V N 4.817 124.273 119.914 -0.764 0.000 2.487 75 V HA 0.453 4.573 4.120 0.000 0.000 0.298 75 V C -0.846 174.744 176.094 -0.839 0.000 1.028 75 V CA -0.721 61.206 62.300 -0.621 0.000 0.860 75 V CB 0.821 32.443 31.823 -0.336 0.000 0.991 75 V HN 0.504 nan 8.190 nan 0.000 0.427 76 F N 2.568 122.450 119.950 -0.114 0.000 2.593 76 F HA 0.652 5.179 4.527 0.000 0.000 0.320 76 F C 0.316 176.066 175.800 -0.084 0.000 1.060 76 F CA -0.890 57.036 58.000 -0.123 0.000 0.940 76 F CB 2.126 41.001 39.000 -0.208 0.000 1.268 76 F HN 0.257 nan 8.300 nan 0.000 0.475 77 Q N 1.185 121.059 119.800 0.124 0.000 2.318 77 Q HA 0.530 4.870 4.340 0.000 0.000 0.371 77 Q C -0.773 175.230 176.000 0.005 0.000 0.896 77 Q CA -0.248 55.578 55.803 0.040 0.000 1.134 77 Q CB 1.450 30.191 28.738 0.005 0.000 1.329 77 Q HN 0.617 nan 8.270 nan 0.000 0.413 78 A N 0.250 123.080 122.820 0.016 0.000 2.309 78 A HA 0.399 4.719 4.320 0.000 0.000 0.298 78 A C 0.571 178.167 177.584 0.019 0.000 1.165 78 A CA -0.390 51.634 52.037 -0.021 0.000 0.821 78 A CB 0.762 19.712 19.000 -0.085 0.000 1.102 78 A HN 0.321 nan 8.150 nan 0.000 0.500 79 K N 0.682 121.088 120.400 0.010 0.000 2.137 79 K HA -0.035 4.285 4.320 0.000 0.000 0.202 79 K C -0.122 176.561 176.600 0.139 0.000 1.052 79 K CA 0.573 56.914 56.287 0.090 0.000 0.961 79 K CB 0.120 32.649 32.500 0.049 0.000 0.741 79 K HN 0.765 nan 8.250 nan 0.000 0.452 80 D N 1.114 121.529 120.400 0.025 0.000 2.325 80 D HA 0.063 4.703 4.640 0.000 0.000 0.251 80 D C -1.994 174.218 176.300 -0.148 0.000 1.196 80 D CA -2.364 51.602 54.000 -0.056 0.000 0.866 80 D CB 1.590 42.353 40.800 -0.060 0.000 1.101 80 D HN -0.157 nan 8.370 nan 0.000 0.476 81 P HA -0.087 nan 4.420 nan 0.000 0.218 81 P C 0.863 178.013 177.300 -0.250 0.000 1.148 81 P CA 0.999 63.885 63.100 -0.357 0.000 0.822 81 P CB 0.194 31.361 31.700 -0.888 0.000 0.784 82 A N -0.070 122.609 122.820 -0.235 0.000 2.121 82 A HA -0.150 4.170 4.320 0.000 0.000 0.218 82 A C 1.894 179.387 177.584 -0.152 0.000 1.154 82 A CA 1.283 53.227 52.037 -0.155 0.000 0.679 82 A CB -0.727 18.197 19.000 -0.127 0.000 0.795 82 A HN 0.086 nan 8.150 nan 0.000 0.458 83 E N -0.423 119.669 120.200 -0.180 0.000 2.479 83 E HA 0.139 4.489 4.350 0.000 0.000 0.193 83 E C -0.093 176.302 176.600 -0.342 0.000 1.049 83 E CA 0.027 56.305 56.400 -0.204 0.000 0.870 83 E CB 0.006 29.614 29.700 -0.154 0.000 0.944 83 E HN 0.675 nan 8.360 nan 0.000 0.492 84 I N 3.972 124.272 120.570 -0.451 0.000 2.396 84 I HA 0.074 4.244 4.170 0.000 0.000 0.289 84 I C -1.983 173.588 176.117 -0.910 0.000 1.056 84 I CA -1.816 58.961 61.300 -0.872 0.000 1.365 84 I CB 0.699 38.015 38.000 -1.140 0.000 1.407 84 I HN -0.277 nan 8.210 nan 0.000 0.509 85 P HA 0.055 nan 4.420 nan 0.000 0.238 85 P C 0.184 177.247 177.300 -0.395 0.000 1.794 85 P CA -0.162 62.604 63.100 -0.557 0.000 1.088 85 P CB -0.145 31.284 31.700 -0.452 0.000 1.923 86 W N 2.163 123.386 121.300 -0.130 0.000 2.355 86 W HA -0.083 4.577 4.660 0.000 0.000 0.309 86 W C 2.550 179.069 176.519 -0.001 0.000 1.206 86 W CA 1.092 58.419 57.345 -0.031 0.000 1.284 86 W CB -1.165 28.291 29.460 -0.006 0.000 1.145 86 W HN 0.228 nan 8.180 nan 0.000 0.502 87 G N 0.472 109.400 108.800 0.212 0.000 2.446 87 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 87 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 87 G C 1.638 176.594 174.900 0.093 0.000 1.168 87 G CA 1.555 46.732 45.100 0.128 0.000 0.771 87 G HN 0.319 nan 8.290 nan 0.000 0.551 88 A N 0.476 123.332 122.820 0.061 0.000 1.972 88 A HA 0.041 4.361 4.320 0.000 0.000 0.219 88 A C 2.603 180.245 177.584 0.095 0.000 1.169 88 A CA 2.200 54.270 52.037 0.055 0.000 0.635 88 A CB -0.393 18.620 19.000 0.021 0.000 0.810 88 A HN 0.311 nan 8.150 nan 0.000 0.446 89 S N -1.869 113.918 115.700 0.144 0.000 2.496 89 S HA 0.323 4.793 4.470 0.000 0.000 0.224 89 S C 1.410 176.103 174.600 0.155 0.000 0.996 89 S CA 0.866 59.180 58.200 0.190 0.000 0.927 89 S CB 0.015 63.405 63.200 0.316 0.000 0.774 89 S HN 1.663 nan 8.310 nan 0.000 0.524 90 G N 1.274 110.158 108.800 0.140 0.000 2.137 90 G HA2 -0.158 3.802 3.960 0.000 0.000 0.237 90 G HA3 -0.158 3.802 3.960 0.000 0.000 0.237 90 G C 0.029 174.993 174.900 0.108 0.000 1.002 90 G CA -0.084 45.079 45.100 0.104 0.000 0.702 90 G HN 0.809 nan 8.290 nan 0.000 0.515 91 A N -0.358 122.560 122.820 0.163 0.000 2.302 91 A HA 0.712 5.032 4.320 0.000 0.000 0.295 91 A C 1.083 178.688 177.584 0.035 0.000 1.235 91 A CA 0.650 52.755 52.037 0.114 0.000 0.876 91 A CB 0.466 19.595 19.000 0.214 0.000 1.133 91 A HN 0.503 nan 8.150 nan 0.000 0.533 92 Q N 1.820 121.610 119.800 -0.016 0.000 2.089 92 Q HA 0.179 4.519 4.340 0.000 0.000 0.195 92 Q C -0.275 175.669 176.000 -0.093 0.000 0.963 92 Q CA 0.968 56.750 55.803 -0.034 0.000 0.834 92 Q CB 0.141 28.865 28.738 -0.023 0.000 0.906 92 Q HN 0.823 nan 8.270 nan 0.000 0.452 93 I N 0.701 121.187 120.570 -0.139 0.000 2.474 93 I HA 0.265 4.435 4.170 0.000 0.000 0.294 93 I C -0.944 174.976 176.117 -0.328 0.000 1.005 93 I CA -0.944 60.244 61.300 -0.188 0.000 1.113 93 I CB 2.247 40.167 38.000 -0.133 0.000 1.289 93 I HN -0.201 nan 8.210 nan 0.000 0.436 94 V N 5.017 124.673 119.914 -0.430 0.000 2.398 94 V HA 0.164 4.284 4.120 0.000 0.000 0.286 94 V C -0.126 175.733 176.094 -0.391 0.000 1.026 94 V CA -0.667 61.239 62.300 -0.657 0.000 0.868 94 V CB 1.617 32.773 31.823 -1.111 0.000 0.982 94 V HN 0.896 nan 8.190 nan 0.000 0.443 95 C N 5.573 124.695 119.300 -0.297 0.000 2.416 95 C HA 0.373 4.833 4.460 0.000 0.000 0.355 95 C C 0.605 175.543 174.990 -0.088 0.000 1.211 95 C CA -0.524 58.417 59.018 -0.129 0.000 1.699 95 C CB -0.719 26.995 27.740 -0.045 0.000 2.310 95 C HN 0.918 nan 8.230 nan 0.000 0.539 96 E N 3.513 123.694 120.200 -0.031 0.000 1.936 96 E HA 0.219 4.569 4.350 0.000 0.000 0.267 96 E C 0.525 177.221 176.600 0.160 0.000 1.076 96 E CA 0.035 56.494 56.400 0.098 0.000 0.870 96 E CB 0.106 29.909 29.700 0.172 0.000 1.093 96 E HN 0.768 nan 8.360 nan 0.000 0.411 97 S N 1.230 117.034 115.700 0.174 0.000 2.661 97 S HA 0.048 4.518 4.470 0.000 0.000 0.245 97 S C 1.061 175.750 174.600 0.149 0.000 1.117 97 S CA 0.016 58.308 58.200 0.155 0.000 1.091 97 S CB -0.043 63.243 63.200 0.144 0.000 0.887 97 S HN 0.403 nan 8.310 nan 0.000 0.491 98 T N -2.257 112.402 114.554 0.175 0.000 3.009 98 T HA 0.387 4.737 4.350 0.000 0.000 0.258 98 T C 1.844 176.546 174.700 0.004 0.000 1.063 98 T CA 1.023 63.192 62.100 0.115 0.000 1.139 98 T CB -0.645 68.303 68.868 0.134 0.000 0.890 98 T HN 1.343 nan 8.240 nan 0.000 0.471 99 G N 0.611 109.413 108.800 0.003 0.000 2.176 99 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 99 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 99 G C 0.832 175.666 174.900 -0.110 0.000 0.979 99 G CA 0.598 45.674 45.100 -0.040 0.000 0.641 99 G HN 1.559 nan 8.290 nan 0.000 0.530 100 V N -3.778 115.987 119.914 -0.248 0.000 3.432 100 V HA 0.697 4.817 4.120 0.000 0.000 0.298 100 V C 0.532 176.314 176.094 -0.520 0.000 1.464 100 V CA 0.147 62.191 62.300 -0.427 0.000 1.046 100 V CB -0.243 31.238 31.823 -0.570 0.000 0.887 100 V HN 0.361 nan 8.190 nan 0.000 0.441 101 F N 2.131 122.136 119.950 0.091 0.000 2.530 101 F HA 0.479 5.006 4.527 0.000 0.000 0.318 101 F C 1.226 177.077 175.800 0.086 0.000 1.356 101 F CA -0.294 57.760 58.000 0.090 0.000 1.135 101 F CB 0.562 39.633 39.000 0.118 0.000 1.315 101 F HN 0.128 nan 8.300 nan 0.000 0.549 102 T N -2.932 111.725 114.554 0.173 0.000 3.273 102 T HA 0.237 4.587 4.350 0.000 0.000 0.254 102 T C 0.499 175.260 174.700 0.103 0.000 1.002 102 T CA -0.084 62.088 62.100 0.120 0.000 0.913 102 T CB -0.569 68.337 68.868 0.063 0.000 1.056 102 T HN 0.303 nan 8.240 nan 0.000 0.576 103 T N -2.800 111.830 114.554 0.126 0.000 2.916 103 T HA 0.493 4.843 4.350 0.000 0.000 0.292 103 T C 0.791 175.551 174.700 0.100 0.000 1.064 103 T CA -0.840 61.318 62.100 0.096 0.000 1.011 103 T CB 2.307 71.227 68.868 0.086 0.000 1.152 103 T HN -0.082 nan 8.240 nan 0.000 0.510 104 E N 0.549 120.798 120.200 0.082 0.000 2.058 104 E HA -0.217 4.133 4.350 0.000 0.000 0.194 104 E C 1.676 178.319 176.600 0.071 0.000 0.997 104 E CA 1.657 58.108 56.400 0.084 0.000 0.801 104 E CB -0.139 29.611 29.700 0.084 0.000 0.746 104 E HN 0.903 nan 8.360 nan 0.000 0.450 105 E N 0.271 120.508 120.200 0.062 0.000 2.097 105 E HA -0.214 4.136 4.350 0.000 0.000 0.196 105 E C 2.042 178.660 176.600 0.029 0.000 1.000 105 E CA 1.390 57.816 56.400 0.044 0.000 0.804 105 E CB 0.117 29.845 29.700 0.045 0.000 0.740 105 E HN 0.136 nan 8.360 nan 0.000 0.454 106 K N -0.446 119.990 120.400 0.059 0.000 2.076 106 K HA 0.014 4.334 4.320 0.000 0.000 0.204 106 K C 2.113 178.680 176.600 -0.055 0.000 1.051 106 K CA 0.789 57.099 56.287 0.039 0.000 0.949 106 K CB 0.006 32.649 32.500 0.239 0.000 0.726 106 K HN 0.071 nan 8.250 nan 0.000 0.443 107 A N 1.550 124.409 122.820 0.066 0.000 2.014 107 A HA -0.117 4.203 4.320 0.000 0.000 0.218 107 A C 2.073 179.708 177.584 0.085 0.000 1.163 107 A CA 1.745 53.853 52.037 0.118 0.000 0.652 107 A CB -0.480 18.635 19.000 0.191 0.000 0.808 107 A HN 0.360 nan 8.150 nan 0.000 0.449 108 S N -0.026 115.701 115.700 0.045 0.000 2.515 108 S HA 0.014 4.484 4.470 0.000 0.000 0.231 108 S C 1.623 176.221 174.600 -0.004 0.000 0.987 108 S CA 0.916 59.145 58.200 0.047 0.000 0.936 108 S CB -0.681 62.549 63.200 0.050 0.000 0.766 108 S HN 0.470 nan 8.310 nan 0.000 0.528 109 L N 0.868 122.023 121.223 -0.114 0.000 2.191 109 L HA -0.102 4.238 4.340 0.000 0.000 0.212 109 L C 2.692 179.490 176.870 -0.120 0.000 1.103 109 L CA 1.169 55.907 54.840 -0.170 0.000 0.769 109 L CB -0.821 41.057 42.059 -0.302 0.000 0.908 109 L HN 0.418 nan 8.230 nan 0.000 0.438 110 H N 0.112 119.221 119.070 0.064 0.000 2.456 110 H HA -0.083 4.473 4.556 0.000 0.000 0.296 110 H C 2.309 177.738 175.328 0.168 0.000 1.079 110 H CA 1.178 57.344 56.048 0.196 0.000 1.322 110 H CB -0.065 29.743 29.762 0.077 0.000 1.388 110 H HN 0.388 nan 8.280 nan 0.000 0.538 111 L N 0.461 121.790 121.223 0.176 0.000 2.201 111 L HA -0.134 4.206 4.340 0.000 0.000 0.212 111 L C 2.374 179.300 176.870 0.094 0.000 1.105 111 L CA 0.932 55.842 54.840 0.117 0.000 0.775 111 L CB -0.266 41.840 42.059 0.079 0.000 0.913 111 L HN 0.130 nan 8.230 nan 0.000 0.440 112 K N 0.420 120.862 120.400 0.069 0.000 2.097 112 K HA -0.083 4.237 4.320 0.000 0.000 0.206 112 K C 1.972 178.596 176.600 0.039 0.000 1.049 112 K CA 1.294 57.601 56.287 0.033 0.000 0.933 112 K CB -0.363 32.133 32.500 -0.006 0.000 0.717 112 K HN 0.378 nan 8.250 nan 0.000 0.442 113 G N -0.401 108.449 108.800 0.083 0.000 2.920 113 G HA2 0.132 4.092 3.960 0.000 0.000 0.208 113 G HA3 0.132 4.092 3.960 0.000 0.000 0.208 113 G C 0.785 175.757 174.900 0.121 0.000 1.159 113 G CA 0.470 45.603 45.100 0.055 0.000 0.784 113 G HN 0.426 nan 8.290 nan 0.000 0.535 114 G N -1.615 107.273 108.800 0.147 0.000 2.192 114 G HA2 0.171 4.131 3.960 0.000 0.000 0.193 114 G HA3 0.171 4.131 3.960 0.000 0.000 0.193 114 G C 0.512 175.495 174.900 0.139 0.000 0.999 114 G CA 0.077 45.251 45.100 0.124 0.000 0.659 114 G HN 1.195 nan 8.290 nan 0.000 0.503 115 A N 0.042 122.967 122.820 0.175 0.000 2.386 115 A HA 0.707 5.027 4.320 0.000 0.000 0.248 115 A C 1.198 178.802 177.584 0.033 0.000 1.082 115 A CA 1.166 53.236 52.037 0.055 0.000 0.789 115 A CB 0.420 19.362 19.000 -0.096 0.000 1.025 115 A HN 0.370 nan 8.150 nan 0.000 0.490 116 K N 0.231 120.631 120.400 0.001 0.000 2.168 116 K HA 0.108 4.428 4.320 0.000 0.000 0.201 116 K C 0.049 176.662 176.600 0.021 0.000 1.049 116 K CA 0.782 57.079 56.287 0.016 0.000 0.974 116 K CB 0.104 32.612 32.500 0.012 0.000 0.792 116 K HN 0.511 nan 8.250 nan 0.000 0.463 117 K N 0.847 121.240 120.400 -0.012 0.000 2.443 117 K HA 0.467 4.787 4.320 0.000 0.000 0.251 117 K C -1.119 175.449 176.600 -0.054 0.000 0.972 117 K CA -0.756 55.532 56.287 0.002 0.000 0.833 117 K CB 2.766 35.269 32.500 0.004 0.000 1.317 117 K HN -0.252 nan 8.250 nan 0.000 0.441 118 V N 2.534 122.441 119.914 -0.013 0.000 2.638 118 V HA 0.498 4.618 4.120 0.000 0.000 0.306 118 V C -0.467 175.621 176.094 -0.009 0.000 1.052 118 V CA -0.833 61.442 62.300 -0.042 0.000 0.885 118 V CB 1.910 33.758 31.823 0.043 0.000 0.999 118 V HN 0.596 nan 8.190 nan 0.000 0.424 119 I N 5.391 125.935 120.570 -0.044 0.000 2.354 119 I HA 0.451 4.621 4.170 0.000 0.000 0.286 119 I C -0.286 175.849 176.117 0.031 0.000 1.007 119 I CA -0.356 60.939 61.300 -0.008 0.000 1.167 119 I CB 1.511 39.484 38.000 -0.045 0.000 1.320 119 I HN 0.452 nan 8.210 nan 0.000 0.458 120 I N 5.140 125.754 120.570 0.074 0.000 2.471 120 I HA 0.016 4.186 4.170 0.000 0.000 0.286 120 I C 1.317 177.514 176.117 0.134 0.000 1.079 120 I CA 0.126 61.492 61.300 0.110 0.000 1.398 120 I CB 1.115 39.183 38.000 0.113 0.000 1.403 120 I HN 0.661 nan 8.210 nan 0.000 0.530 121 S N 4.901 120.700 115.700 0.165 0.000 2.859 121 S HA 0.549 5.019 4.470 0.000 0.000 0.245 121 S C 0.174 174.897 174.600 0.204 0.000 1.008 121 S CA -0.241 58.125 58.200 0.276 0.000 1.089 121 S CB -0.294 63.073 63.200 0.278 0.000 0.798 121 S HN 0.753 nan 8.310 nan 0.000 0.477 122 A N 0.849 123.754 122.820 0.140 0.000 2.610 122 A HA 0.771 5.091 4.320 0.000 0.000 0.291 122 A C -3.343 174.271 177.584 0.051 0.000 1.086 122 A CA -1.778 50.289 52.037 0.050 0.000 0.677 122 A CB 0.381 19.390 19.000 0.015 0.000 1.278 122 A HN 0.259 nan 8.150 nan 0.000 0.414 123 P HA 0.276 nan 4.420 nan 0.000 0.268 123 P C -2.439 174.864 177.300 0.006 0.000 1.204 123 P CA -0.472 62.630 63.100 0.002 0.000 0.768 123 P CB -0.038 31.652 31.700 -0.015 0.000 0.842 124 P HA 0.184 nan 4.420 nan 0.000 0.276 124 P C 0.169 177.473 177.300 0.008 0.000 1.244 124 P CA -0.237 62.872 63.100 0.015 0.000 0.801 124 P CB 1.267 32.974 31.700 0.011 0.000 1.006 125 K N 0.014 120.425 120.400 0.018 0.000 2.366 125 K HA -0.015 4.305 4.320 0.000 0.000 0.198 125 K C 0.953 177.560 176.600 0.012 0.000 1.044 125 K CA 0.910 57.205 56.287 0.013 0.000 0.973 125 K CB 0.024 32.535 32.500 0.019 0.000 0.767 125 K HN 0.622 nan 8.250 nan 0.000 0.475 126 D N -1.114 119.297 120.400 0.018 0.000 2.535 126 D HA -0.027 4.613 4.640 0.000 0.000 0.240 126 D C 0.160 176.464 176.300 0.007 0.000 1.200 126 D CA -0.521 53.490 54.000 0.018 0.000 1.088 126 D CB -0.243 40.576 40.800 0.031 0.000 1.197 126 D HN -0.269 nan 8.370 nan 0.000 0.620 127 N N -0.703 118.005 118.700 0.013 0.000 2.251 127 N HA 0.119 4.859 4.740 0.000 0.000 0.217 127 N C -0.302 175.198 175.510 -0.016 0.000 1.124 127 N CA -0.168 52.882 53.050 0.001 0.000 0.843 127 N CB 0.628 39.127 38.487 0.019 0.000 1.024 127 N HN 0.094 nan 8.380 nan 0.000 0.501 128 V N 4.169 124.075 119.914 -0.013 0.000 2.584 128 V HA -0.005 4.115 4.120 0.000 0.000 0.303 128 V C -1.801 174.197 176.094 -0.159 0.000 1.035 128 V CA -0.543 61.731 62.300 -0.043 0.000 1.172 128 V CB 0.466 32.290 31.823 0.002 0.000 0.896 128 V HN 0.215 nan 8.190 nan 0.000 0.486 129 P HA 0.147 nan 4.420 nan 0.000 0.271 129 P C -0.569 176.368 177.300 -0.604 0.000 1.220 129 P CA -0.022 62.743 63.100 -0.557 0.000 0.768 129 P CB 0.597 31.731 31.700 -0.944 0.000 0.848 130 M N 3.516 122.763 119.600 -0.589 0.000 2.238 130 M HA 0.339 4.819 4.480 0.000 0.000 0.350 130 M C -0.729 175.194 176.300 -0.628 0.000 1.138 130 M CA -0.410 54.627 55.300 -0.439 0.000 1.040 130 M CB 0.913 33.386 32.600 -0.211 0.000 1.639 130 M HN 0.297 nan 8.290 nan 0.000 0.451 131 Y N 1.542 121.810 120.300 -0.054 0.000 2.409 131 Y HA 0.593 5.143 4.550 0.000 0.000 0.343 131 Y C -0.395 175.468 175.900 -0.061 0.000 0.973 131 Y CA -1.017 57.049 58.100 -0.057 0.000 1.064 131 Y CB 1.601 40.022 38.460 -0.064 0.000 1.207 131 Y HN 0.278 nan 8.280 nan 0.000 0.452 132 V N 4.918 124.883 119.914 0.086 0.000 2.409 132 V HA 0.282 4.402 4.120 0.000 0.000 0.291 132 V C -0.125 175.960 176.094 -0.016 0.000 1.020 132 V CA -1.083 61.229 62.300 0.020 0.000 0.848 132 V CB 1.322 33.148 31.823 0.006 0.000 0.990 132 V HN 0.712 nan 8.190 nan 0.000 0.430 133 M N 3.467 123.031 119.600 -0.060 0.000 2.260 133 M HA 0.197 4.677 4.480 0.000 0.000 0.348 133 M C 1.448 177.701 176.300 -0.079 0.000 1.342 133 M CA 1.373 56.607 55.300 -0.110 0.000 1.040 133 M CB -0.515 32.012 32.600 -0.122 0.000 1.810 133 M HN 1.091 nan 8.290 nan 0.000 0.453 134 G N 2.715 111.457 108.800 -0.098 0.000 2.176 134 G HA2 -0.201 3.759 3.960 0.000 0.000 0.253 134 G HA3 -0.201 3.759 3.960 0.000 0.000 0.253 134 G C 0.514 175.391 174.900 -0.038 0.000 0.979 134 G CA 0.343 45.407 45.100 -0.060 0.000 0.641 134 G HN 0.547 nan 8.290 nan 0.000 0.530 135 V N 0.435 120.329 119.914 -0.033 0.000 2.950 135 V HA 0.232 4.352 4.120 0.000 0.000 0.231 135 V C 1.582 177.678 176.094 0.002 0.000 1.205 135 V CA 1.760 64.052 62.300 -0.013 0.000 1.239 135 V CB 0.333 32.152 31.823 -0.008 0.000 1.050 135 V HN 0.672 nan 8.190 nan 0.000 0.498 136 N N 0.241 118.956 118.700 0.025 0.000 2.142 136 N HA -0.036 4.704 4.740 0.000 0.000 0.233 136 N C 0.910 176.506 175.510 0.143 0.000 1.335 136 N CA 0.463 53.561 53.050 0.080 0.000 0.837 136 N CB -0.915 37.629 38.487 0.095 0.000 1.238 136 N HN 0.525 nan 8.380 nan 0.000 0.501 137 N N 1.226 119.934 118.700 0.014 0.000 2.289 137 N HA -0.174 4.566 4.740 0.000 0.000 0.184 137 N C 1.047 176.456 175.510 -0.168 0.000 1.016 137 N CA 1.950 54.922 53.050 -0.131 0.000 0.872 137 N CB -0.796 37.468 38.487 -0.372 0.000 0.973 137 N HN 0.329 nan 8.380 nan 0.000 0.433 138 T N -2.127 112.374 114.554 -0.088 0.000 3.072 138 T HA 0.043 4.393 4.350 0.000 0.000 0.266 138 T C 1.393 176.187 174.700 0.156 0.000 1.127 138 T CA 0.577 62.727 62.100 0.083 0.000 1.107 138 T CB -0.179 68.725 68.868 0.060 0.000 0.910 138 T HN 0.289 nan 8.240 nan 0.000 0.513 139 E N 0.016 120.317 120.200 0.167 0.000 2.418 139 E HA 0.050 4.400 4.350 0.000 0.000 0.197 139 E C 0.016 176.784 176.600 0.280 0.000 1.026 139 E CA -0.168 56.370 56.400 0.230 0.000 0.862 139 E CB -0.102 29.767 29.700 0.282 0.000 0.799 139 E HN 0.725 nan 8.360 nan 0.000 0.518 140 Y N 1.924 122.211 120.300 -0.022 0.000 2.610 140 Y HA -0.009 4.541 4.550 0.000 0.000 0.332 140 Y C -0.332 175.621 175.900 0.088 0.000 1.201 140 Y CA -0.030 57.992 58.100 -0.131 0.000 1.465 140 Y CB 0.524 38.662 38.460 -0.537 0.000 1.283 140 Y HN -0.226 nan 8.280 nan 0.000 0.563 141 D N 8.544 128.595 120.400 -0.582 0.000 2.620 141 D HA 0.257 4.897 4.640 0.000 0.000 0.252 141 D C -2.139 173.674 176.300 -0.813 0.000 1.207 141 D CA -2.300 51.365 54.000 -0.558 0.000 0.884 141 D CB 2.175 42.845 40.800 -0.217 0.000 1.262 141 D HN 0.335 nan 8.370 nan 0.000 0.552 142 P HA -0.125 nan 4.420 nan 0.000 0.221 142 P C 0.995 178.175 177.300 -0.200 0.000 1.145 142 P CA 0.792 63.671 63.100 -0.368 0.000 0.795 142 P CB 0.189 31.807 31.700 -0.136 0.000 0.775 143 S N -1.588 113.978 115.700 -0.224 0.000 2.562 143 S HA 0.114 4.584 4.470 0.000 0.000 0.221 143 S C 1.647 176.102 174.600 -0.243 0.000 0.975 143 S CA 0.236 58.330 58.200 -0.176 0.000 0.918 143 S CB -0.425 62.690 63.200 -0.143 0.000 0.772 143 S HN 0.184 nan 8.310 nan 0.000 0.531 144 K N -0.385 119.784 120.400 -0.385 0.000 2.350 144 K HA 0.338 4.658 4.320 0.000 0.000 0.196 144 K C -0.856 175.231 176.600 -0.855 0.000 1.084 144 K CA 0.361 56.219 56.287 -0.714 0.000 0.967 144 K CB 0.412 32.282 32.500 -1.050 0.000 0.950 144 K HN 0.357 nan 8.250 nan 0.000 0.512 145 F N 0.272 120.226 119.950 0.005 0.000 2.569 145 F HA 0.357 4.884 4.527 0.000 0.000 0.312 145 F C 0.564 176.461 175.800 0.162 0.000 1.109 145 F CA -1.108 56.963 58.000 0.119 0.000 0.919 145 F CB 1.395 40.541 39.000 0.244 0.000 1.211 145 F HN -0.220 nan 8.300 nan 0.000 0.446 146 N N 0.596 119.481 118.700 0.308 0.000 2.348 146 N HA 0.148 4.888 4.740 0.000 0.000 0.183 146 N C -0.525 175.110 175.510 0.208 0.000 1.094 146 N CA 0.552 53.735 53.050 0.222 0.000 0.885 146 N CB 1.287 39.855 38.487 0.134 0.000 1.065 146 N HN 0.214 nan 8.380 nan 0.000 0.472 147 V N 3.246 123.302 119.914 0.237 0.000 2.409 147 V HA 0.518 4.638 4.120 0.000 0.000 0.291 147 V C 0.093 176.294 176.094 0.178 0.000 1.020 147 V CA -0.825 61.581 62.300 0.176 0.000 0.848 147 V CB 1.683 33.594 31.823 0.148 0.000 0.990 147 V HN 0.063 nan 8.190 nan 0.000 0.430 148 I N 1.532 122.182 120.570 0.134 0.000 3.264 148 I HA 0.922 5.092 4.170 0.000 0.000 0.315 148 I C -0.528 175.632 176.117 0.072 0.000 1.154 148 I CA -0.672 60.699 61.300 0.118 0.000 0.962 148 I CB 2.514 40.661 38.000 0.245 0.000 1.265 148 I HN 0.508 nan 8.210 nan 0.000 0.463 149 S N 0.980 116.708 115.700 0.046 0.000 2.526 149 S HA 0.414 4.884 4.470 0.000 0.000 0.293 149 S C -0.316 174.321 174.600 0.060 0.000 1.092 149 S CA -0.602 57.623 58.200 0.040 0.000 0.980 149 S CB 1.442 64.642 63.200 -0.000 0.000 1.048 149 S HN 0.772 nan 8.310 nan 0.000 0.483 150 N N 2.826 121.578 118.700 0.087 0.000 2.313 150 N HA 0.439 5.179 4.740 0.000 0.000 0.207 150 N C 0.688 176.306 175.510 0.181 0.000 1.141 150 N CA 0.778 53.869 53.050 0.067 0.000 0.830 150 N CB -0.141 38.294 38.487 -0.087 0.000 1.008 150 N HN 0.994 nan 8.380 nan 0.000 0.481 151 A N -0.609 122.298 122.820 0.146 0.000 5.821 151 A HA -0.212 4.108 4.320 0.000 0.000 0.282 151 A C 0.401 178.107 177.584 0.203 0.000 2.032 151 A CA 0.931 53.045 52.037 0.128 0.000 0.715 151 A CB -2.090 16.955 19.000 0.076 0.000 1.178 151 A HN 0.813 nan 8.150 nan 0.000 0.370 152 S N -1.492 114.272 115.700 0.107 0.000 2.726 152 S HA 0.693 5.163 4.470 0.000 0.000 0.308 152 S C 1.177 175.765 174.600 -0.019 0.000 1.115 152 S CA 0.712 58.865 58.200 -0.079 0.000 0.965 152 S CB 1.542 64.694 63.200 -0.081 0.000 1.145 152 S HN 2.422 nan 8.310 nan 0.000 0.532 153 S N 0.619 116.208 115.700 -0.184 0.000 2.368 153 S HA -0.129 4.341 4.470 0.000 0.000 0.225 153 S C 1.646 176.236 174.600 -0.017 0.000 1.030 153 S CA 1.712 59.971 58.200 0.098 0.000 0.999 153 S CB -1.722 61.600 63.200 0.202 0.000 0.844 153 S HN 0.798 nan 8.310 nan 0.000 0.459 154 T N 2.076 116.619 114.554 -0.019 0.000 2.821 154 T HA -0.052 4.298 4.350 0.000 0.000 0.267 154 T C 1.964 176.531 174.700 -0.223 0.000 1.046 154 T CA 1.810 63.771 62.100 -0.232 0.000 1.139 154 T CB -0.978 67.909 68.868 0.031 0.000 0.871 154 T HN 0.596 nan 8.240 nan 0.000 0.454 155 T N 2.479 116.977 114.554 -0.093 0.000 2.746 155 T HA -0.084 4.266 4.350 0.000 0.000 0.267 155 T C 1.930 176.592 174.700 -0.063 0.000 1.039 155 T CA 0.838 62.901 62.100 -0.062 0.000 1.142 155 T CB -0.310 68.549 68.868 -0.014 0.000 0.866 155 T HN 0.406 nan 8.240 nan 0.000 0.444 156 N N 0.302 118.985 118.700 -0.028 0.000 2.381 156 N HA -0.065 4.675 4.740 0.000 0.000 0.182 156 N C 2.058 177.511 175.510 -0.096 0.000 1.025 156 N CA 0.685 53.729 53.050 -0.010 0.000 0.888 156 N CB -0.208 38.344 38.487 0.108 0.000 0.965 156 N HN 0.400 nan 8.380 nan 0.000 0.438 157 C N 0.185 119.320 119.300 -0.276 0.000 2.522 157 C HA 0.114 4.574 4.460 0.000 0.000 0.280 157 C C 2.609 177.471 174.990 -0.213 0.000 1.303 157 C CA 0.000 58.809 59.018 -0.348 0.000 1.709 157 C CB -1.008 26.191 27.740 -0.902 0.000 2.071 157 C HN 0.314 nan 8.230 nan 0.000 0.492 158 L N 2.103 123.201 121.223 -0.209 0.000 2.072 158 L HA 0.185 4.525 4.340 0.000 0.000 0.205 158 L C 2.628 179.453 176.870 -0.075 0.000 1.079 158 L CA 2.486 57.250 54.840 -0.126 0.000 0.752 158 L CB -1.037 40.955 42.059 -0.112 0.000 0.906 158 L HN 0.369 nan 8.230 nan 0.000 0.436 159 A N 0.136 122.918 122.820 -0.064 0.000 1.877 159 A HA -0.083 4.237 4.320 0.000 0.000 0.216 159 A C 0.042 177.611 177.584 -0.025 0.000 1.186 159 A CA 1.865 53.880 52.037 -0.038 0.000 0.620 159 A CB -2.037 16.945 19.000 -0.030 0.000 0.822 159 A HN 0.443 nan 8.150 nan 0.000 0.443 160 P HA -0.119 nan 4.420 nan 0.000 0.216 160 P C 1.688 178.987 177.300 -0.002 0.000 1.153 160 P CA 0.814 63.910 63.100 -0.006 0.000 0.848 160 P CB -0.091 31.614 31.700 0.009 0.000 0.787 161 L N 0.030 121.249 121.223 -0.008 0.000 1.994 161 L HA -0.103 4.237 4.340 0.000 0.000 0.208 161 L C 2.270 179.142 176.870 0.004 0.000 1.071 161 L CA 2.243 57.084 54.840 0.001 0.000 0.745 161 L CB -1.621 40.431 42.059 -0.012 0.000 0.892 161 L HN -0.108 nan 8.230 nan 0.000 0.431 162 A N -0.562 122.253 122.820 -0.009 0.000 1.933 162 A HA -0.280 4.040 4.320 0.000 0.000 0.218 162 A C 2.452 180.037 177.584 0.002 0.000 1.175 162 A CA 2.049 54.084 52.037 -0.003 0.000 0.628 162 A CB -0.670 18.321 19.000 -0.015 0.000 0.814 162 A HN 0.559 nan 8.150 nan 0.000 0.444 163 K N -0.195 120.201 120.400 -0.006 0.000 2.026 163 K HA -0.113 4.207 4.320 0.000 0.000 0.208 163 K C 1.815 178.406 176.600 -0.016 0.000 1.048 163 K CA 1.709 57.990 56.287 -0.010 0.000 0.929 163 K CB -0.371 32.122 32.500 -0.013 0.000 0.713 163 K HN 0.460 nan 8.250 nan 0.000 0.439 164 I N 1.402 121.965 120.570 -0.012 0.000 2.151 164 I HA -0.322 3.848 4.170 0.000 0.000 0.243 164 I C 2.140 178.242 176.117 -0.026 0.000 1.080 164 I CA 0.968 62.254 61.300 -0.024 0.000 1.339 164 I CB -0.276 37.723 38.000 -0.003 0.000 1.039 164 I HN 0.239 nan 8.210 nan 0.000 0.409 165 I N 0.460 121.057 120.570 0.045 0.000 2.252 165 I HA -0.243 3.927 4.170 0.000 0.000 0.245 165 I C 2.271 178.443 176.117 0.090 0.000 1.102 165 I CA 1.592 62.980 61.300 0.146 0.000 1.385 165 I CB -1.720 36.374 38.000 0.156 0.000 1.064 165 I HN 0.322 nan 8.210 nan 0.000 0.414 166 N N 1.266 119.987 118.700 0.035 0.000 2.188 166 N HA -0.174 4.566 4.740 0.000 0.000 0.184 166 N C 1.395 176.890 175.510 -0.025 0.000 1.018 166 N CA 1.326 54.388 53.050 0.019 0.000 0.858 166 N CB 0.013 38.507 38.487 0.011 0.000 0.989 166 N HN 0.196 nan 8.380 nan 0.000 0.426 167 D N -0.116 120.247 120.400 -0.062 0.000 2.097 167 D HA -0.094 4.546 4.640 0.000 0.000 0.197 167 D C 1.729 177.922 176.300 -0.179 0.000 0.984 167 D CA 0.914 54.856 54.000 -0.096 0.000 0.826 167 D CB 0.013 40.758 40.800 -0.091 0.000 0.973 167 D HN 0.155 nan 8.370 nan 0.000 0.460 168 K N -0.503 119.701 120.400 -0.328 0.000 2.044 168 K HA 0.032 4.352 4.320 0.000 0.000 0.204 168 K C 1.699 177.875 176.600 -0.707 0.000 1.049 168 K CA 0.763 56.639 56.287 -0.686 0.000 0.945 168 K CB -0.052 31.714 32.500 -1.223 0.000 0.724 168 K HN 0.221 nan 8.250 nan 0.000 0.440 169 F N -0.960 118.989 119.950 -0.002 0.000 2.747 169 F HA 0.321 4.848 4.527 0.000 0.000 0.305 169 F C 0.693 176.496 175.800 0.005 0.000 1.065 169 F CA 0.060 58.062 58.000 0.002 0.000 1.230 169 F CB 0.241 39.243 39.000 0.003 0.000 1.027 169 F HN 0.053 nan 8.300 nan 0.000 0.607 170 G N 2.157 111.042 108.800 0.142 0.000 3.307 170 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 170 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 170 G C -0.802 174.156 174.900 0.098 0.000 0.983 170 G CA -0.938 44.215 45.100 0.089 0.000 0.804 170 G HN 0.182 nan 8.290 nan 0.000 0.531 171 I N 3.200 123.811 120.570 0.068 0.000 2.301 171 I HA 0.163 4.333 4.170 0.000 0.000 0.292 171 I C 1.752 177.898 176.117 0.049 0.000 1.046 171 I CA -0.840 60.495 61.300 0.058 0.000 1.282 171 I CB 1.298 39.322 38.000 0.041 0.000 1.409 171 I HN 0.361 nan 8.210 nan 0.000 0.484 172 V N 5.604 125.552 119.914 0.057 0.000 2.283 172 V HA -0.095 4.025 4.120 0.000 0.000 0.243 172 V C 0.719 176.840 176.094 0.045 0.000 1.039 172 V CA 1.403 63.733 62.300 0.049 0.000 1.016 172 V CB -0.578 31.277 31.823 0.054 0.000 0.650 172 V HN 0.903 nan 8.190 nan 0.000 0.449 173 E N -0.982 119.253 120.200 0.058 0.000 2.375 173 E HA 0.602 4.952 4.350 0.000 0.000 0.280 173 E C -0.678 175.960 176.600 0.063 0.000 0.972 173 E CA -0.509 55.924 56.400 0.055 0.000 0.782 173 E CB 2.116 31.852 29.700 0.059 0.000 1.229 173 E HN 0.185 nan 8.360 nan 0.000 0.439 174 G N 1.534 110.358 108.800 0.040 0.000 2.718 174 G HA2 0.600 4.560 3.960 0.000 0.000 0.295 174 G HA3 0.600 4.560 3.960 0.000 0.000 0.295 174 G C -1.542 173.365 174.900 0.012 0.000 1.421 174 G CA -0.795 44.318 45.100 0.021 0.000 0.902 174 G HN 0.369 nan 8.290 nan 0.000 0.501 175 L N 0.813 122.036 121.223 0.000 0.000 2.401 175 L HA 0.749 5.089 4.340 0.000 0.000 0.266 175 L C -0.243 176.610 176.870 -0.028 0.000 0.991 175 L CA -0.983 53.853 54.840 -0.006 0.000 0.818 175 L CB 2.475 44.541 42.059 0.011 0.000 1.321 175 L HN 0.816 nan 8.230 nan 0.000 0.413 176 M N 0.585 120.168 119.600 -0.028 0.000 2.619 176 M HA 0.801 5.281 4.480 0.000 0.000 0.297 176 M C -0.967 175.317 176.300 -0.028 0.000 1.229 176 M CA -0.215 55.062 55.300 -0.038 0.000 0.860 176 M CB 2.275 34.848 32.600 -0.044 0.000 1.741 176 M HN 0.236 nan 8.290 nan 0.000 0.462 177 T N 0.576 115.112 114.554 -0.031 0.000 2.886 177 T HA 0.577 4.927 4.350 0.000 0.000 0.292 177 T C -1.172 173.524 174.700 -0.006 0.000 1.012 177 T CA -0.628 61.462 62.100 -0.017 0.000 0.982 177 T CB 1.732 70.588 68.868 -0.021 0.000 1.018 177 T HN 0.840 nan 8.240 nan 0.000 0.451 178 T N 2.603 117.177 114.554 0.034 0.000 2.743 178 T HA 0.462 4.812 4.350 0.000 0.000 0.292 178 T C -0.238 174.510 174.700 0.079 0.000 0.972 178 T CA -0.503 61.650 62.100 0.089 0.000 0.967 178 T CB 0.130 69.132 68.868 0.224 0.000 0.926 178 T HN 0.342 nan 8.240 nan 0.000 0.459 179 V N 7.899 127.824 119.914 0.019 0.000 2.387 179 V HA 0.281 4.402 4.120 0.000 0.000 0.260 179 V C 0.358 176.468 176.094 0.027 0.000 1.054 179 V CA -0.486 61.822 62.300 0.014 0.000 0.967 179 V CB -0.047 31.754 31.823 -0.037 0.000 1.036 179 V HN 0.803 nan 8.190 nan 0.000 0.481 180 H N 3.308 122.360 119.070 -0.031 0.000 2.529 180 H HA 0.428 4.984 4.556 0.000 0.000 0.348 180 H C -0.040 175.267 175.328 -0.036 0.000 1.079 180 H CA -0.418 55.603 56.048 -0.044 0.000 1.198 180 H CB 2.123 31.880 29.762 -0.009 0.000 1.521 180 H HN 0.591 nan 8.280 nan 0.000 0.514 181 S N 3.165 118.807 115.700 -0.097 0.000 2.576 181 S HA 0.057 4.527 4.470 0.000 0.000 0.272 181 S C 0.260 174.965 174.600 0.175 0.000 1.352 181 S CA -0.676 57.530 58.200 0.010 0.000 1.021 181 S CB 0.110 63.258 63.200 -0.087 0.000 0.887 181 S HN 0.467 nan 8.310 nan 0.000 0.542 182 L N 1.474 122.753 121.223 0.094 0.000 2.482 182 L HA 0.574 4.914 4.340 0.000 0.000 0.273 182 L C 0.616 177.536 176.870 0.084 0.000 1.228 182 L CA -0.145 54.745 54.840 0.083 0.000 0.827 182 L CB -0.754 41.331 42.059 0.042 0.000 1.099 182 L HN 0.679 nan 8.230 nan 0.000 0.494 183 T N -2.511 112.078 114.554 0.057 0.000 2.831 183 T HA 0.745 5.095 4.350 0.000 0.000 0.287 183 T C 0.865 175.573 174.700 0.013 0.000 1.070 183 T CA -0.386 61.739 62.100 0.042 0.000 1.010 183 T CB 1.203 70.094 68.868 0.037 0.000 1.264 183 T HN 0.810 nan 8.240 nan 0.000 0.532 184 A N 1.121 123.942 122.820 0.001 0.000 2.070 184 A HA -0.088 4.232 4.320 0.000 0.000 0.220 184 A C 2.102 179.672 177.584 -0.023 0.000 1.159 184 A CA 1.620 53.649 52.037 -0.014 0.000 0.656 184 A CB -1.127 17.858 19.000 -0.024 0.000 0.800 184 A HN 0.914 nan 8.150 nan 0.000 0.453 185 N N -0.305 118.380 118.700 -0.025 0.000 2.494 185 N HA -0.071 4.669 4.740 0.000 0.000 0.182 185 N C 0.547 176.048 175.510 -0.016 0.000 1.076 185 N CA 0.178 53.212 53.050 -0.028 0.000 0.908 185 N CB -0.121 38.346 38.487 -0.034 0.000 0.967 185 N HN 0.635 nan 8.380 nan 0.000 0.449 186 Q N 0.328 120.122 119.800 -0.009 0.000 2.249 186 Q HA 0.511 4.851 4.340 0.000 0.000 0.226 186 Q C -0.501 175.499 176.000 -0.000 0.000 0.983 186 Q CA -0.424 55.379 55.803 -0.001 0.000 0.930 186 Q CB 1.750 30.491 28.738 0.006 0.000 1.193 186 Q HN 0.180 nan 8.270 nan 0.000 0.508 187 L N -0.113 121.112 121.223 0.003 0.000 2.342 187 L HA 0.324 4.664 4.340 0.000 0.000 0.271 187 L C 1.313 178.185 176.870 0.003 0.000 1.008 187 L CA -0.541 54.299 54.840 0.001 0.000 0.818 187 L CB 1.804 43.861 42.059 -0.002 0.000 1.296 187 L HN 0.838 nan 8.230 nan 0.000 0.427 188 T N -1.530 113.026 114.554 0.003 0.000 2.867 188 T HA 0.002 4.352 4.350 0.000 0.000 0.268 188 T C 0.527 175.228 174.700 0.002 0.000 1.057 188 T CA 0.885 62.988 62.100 0.005 0.000 1.136 188 T CB -0.201 68.671 68.868 0.006 0.000 0.874 188 T HN 0.434 nan 8.240 nan 0.000 0.466 189 V N -2.095 117.818 119.914 -0.001 0.000 3.102 189 V HA 0.568 4.688 4.120 0.000 0.000 0.312 189 V C -1.477 174.612 176.094 -0.009 0.000 1.135 189 V CA -1.613 60.685 62.300 -0.004 0.000 1.022 189 V CB 1.665 33.485 31.823 -0.006 0.000 1.056 189 V HN -0.052 nan 8.190 nan 0.000 0.436 190 D N 1.822 122.215 120.400 -0.013 0.000 2.520 190 D HA 0.499 5.139 4.640 0.000 0.000 0.243 190 D C 0.390 176.671 176.300 -0.031 0.000 1.160 190 D CA 1.902 55.889 54.000 -0.021 0.000 0.877 190 D CB 0.754 41.538 40.800 -0.026 0.000 1.150 190 D HN 1.222 nan 8.370 nan 0.000 0.494 191 G N 1.970 110.749 108.800 -0.036 0.000 2.600 191 G HA2 0.522 4.482 3.960 0.000 0.000 0.293 191 G HA3 0.522 4.482 3.960 0.000 0.000 0.293 191 G C -3.071 171.797 174.900 -0.054 0.000 1.408 191 G CA -0.991 44.082 45.100 -0.045 0.000 0.782 191 G HN 0.221 nan 8.290 nan 0.000 0.482 192 P HA 0.378 nan 4.420 nan 0.000 0.287 192 P C -0.037 177.259 177.300 -0.007 0.000 1.281 192 P CA -0.105 62.963 63.100 -0.054 0.000 0.781 192 P CB 1.452 33.118 31.700 -0.057 0.000 0.903 193 S N 2.551 118.270 115.700 0.031 0.000 2.572 193 S HA 0.073 4.543 4.470 0.000 0.000 0.279 193 S C 0.481 175.106 174.600 0.042 0.000 1.341 193 S CA -0.476 57.754 58.200 0.049 0.000 1.043 193 S CB 0.283 63.539 63.200 0.094 0.000 0.887 193 S HN 0.399 nan 8.310 nan 0.000 0.516 194 K N 1.086 121.497 120.400 0.020 0.000 2.550 194 K HA 0.157 4.477 4.320 0.000 0.000 0.280 194 K C 1.344 177.959 176.600 0.025 0.000 0.987 194 K CA 1.020 57.313 56.287 0.010 0.000 1.048 194 K CB -0.347 32.146 32.500 -0.012 0.000 0.879 194 K HN 0.827 nan 8.250 nan 0.000 0.491 195 G N 2.847 111.662 108.800 0.025 0.000 4.951 195 G HA2 -0.306 3.654 3.960 0.000 0.000 0.295 195 G HA3 -0.306 3.654 3.960 0.000 0.000 0.295 195 G C 0.615 175.551 174.900 0.060 0.000 1.540 195 G CA 0.331 45.452 45.100 0.035 0.000 1.044 195 G HN 1.259 nan 8.290 nan 0.000 0.731 196 G N -0.557 108.299 108.800 0.094 0.000 4.589 196 G HA2 0.349 4.309 3.960 0.000 0.000 0.218 196 G HA3 0.349 4.309 3.960 0.000 0.000 0.218 196 G C 0.110 175.179 174.900 0.282 0.000 0.678 196 G CA 0.935 46.136 45.100 0.167 0.000 0.859 196 G HN 0.770 nan 8.290 nan 0.000 0.650 197 K N 0.396 120.892 120.400 0.161 0.000 2.280 197 K HA 0.572 4.892 4.320 0.000 0.000 0.234 197 K C -0.538 176.113 176.600 0.085 0.000 1.028 197 K CA -0.728 55.598 56.287 0.065 0.000 0.882 197 K CB 1.383 33.863 32.500 -0.033 0.000 1.194 197 K HN -0.045 nan 8.250 nan 0.000 0.458 198 D N 0.513 120.897 120.400 -0.027 0.000 2.848 198 D HA -0.133 4.507 4.640 0.000 0.000 0.245 198 D C -0.029 176.377 176.300 0.177 0.000 1.122 198 D CA 0.209 54.222 54.000 0.020 0.000 0.769 198 D CB -0.532 40.276 40.800 0.013 0.000 1.025 198 D HN 0.530 nan 8.370 nan 0.000 0.423 199 W N 1.332 122.623 121.300 -0.016 0.000 2.363 199 W HA -0.039 4.621 4.660 -0.000 0.000 0.296 199 W C 2.356 178.867 176.519 -0.014 0.000 1.212 199 W CA 1.046 58.383 57.345 -0.013 0.000 1.260 199 W CB -0.794 28.660 29.460 -0.010 0.000 1.131 199 W HN 0.364 nan 8.180 nan 0.000 0.530 200 R N 0.131 120.756 120.500 0.208 0.000 2.096 200 R HA -0.072 4.268 4.340 0.000 0.000 0.235 200 R C 2.219 178.563 176.300 0.073 0.000 1.127 200 R CA 1.537 57.705 56.100 0.113 0.000 0.968 200 R CB -0.993 29.348 30.300 0.068 0.000 0.861 200 R HN 0.075 nan 8.270 nan 0.000 0.440 201 A N 0.788 123.648 122.820 0.066 0.000 2.121 201 A HA -0.017 4.303 4.320 0.000 0.000 0.218 201 A C 2.086 179.691 177.584 0.036 0.000 1.154 201 A CA 1.364 53.423 52.037 0.037 0.000 0.679 201 A CB -0.409 18.603 19.000 0.020 0.000 0.795 201 A HN 0.439 nan 8.150 nan 0.000 0.458 202 G N -1.048 107.785 108.800 0.054 0.000 3.042 202 G HA2 0.130 4.090 3.960 0.000 0.000 0.212 202 G HA3 0.130 4.090 3.960 0.000 0.000 0.212 202 G C 0.705 175.613 174.900 0.014 0.000 1.166 202 G CA -0.447 44.670 45.100 0.029 0.000 0.767 202 G HN 0.244 nan 8.290 nan 0.000 0.546 203 R N -0.077 120.437 120.500 0.024 0.000 2.531 203 R HA 0.159 4.499 4.340 0.000 0.000 0.273 203 R C 0.123 176.429 176.300 0.011 0.000 1.070 203 R CA -0.860 55.249 56.100 0.015 0.000 1.112 203 R CB 0.573 30.887 30.300 0.024 0.000 1.049 203 R HN 0.054 nan 8.270 nan 0.000 0.508 204 C N 2.684 121.987 119.300 0.006 0.000 2.067 204 C HA -0.057 4.403 4.460 0.000 0.000 0.408 204 C C 1.949 176.944 174.990 0.010 0.000 1.539 204 C CA 0.297 59.318 59.018 0.006 0.000 1.434 204 C CB -1.520 26.222 27.740 0.003 0.000 2.621 204 C HN 0.807 nan 8.230 nan 0.000 0.610 205 A N 4.941 127.767 122.820 0.010 0.000 2.015 205 A HA 0.115 4.435 4.320 0.000 0.000 0.219 205 A C 2.237 179.829 177.584 0.014 0.000 1.163 205 A CA 1.693 53.738 52.037 0.014 0.000 0.646 205 A CB -0.725 18.284 19.000 0.014 0.000 0.806 205 A HN 1.237 nan 8.150 nan 0.000 0.448 206 G N 0.316 109.123 108.800 0.011 0.000 2.511 206 G HA2 -0.104 3.856 3.960 0.000 0.000 0.217 206 G HA3 -0.104 3.856 3.960 0.000 0.000 0.217 206 G C 0.905 175.811 174.900 0.010 0.000 1.133 206 G CA 1.046 46.152 45.100 0.010 0.000 0.792 206 G HN 0.724 nan 8.290 nan 0.000 0.539 207 N N -0.814 117.892 118.700 0.010 0.000 2.241 207 N HA 0.096 4.836 4.740 0.000 0.000 0.238 207 N C -0.582 174.935 175.510 0.012 0.000 1.244 207 N CA -0.511 52.545 53.050 0.010 0.000 0.880 207 N CB -0.004 38.488 38.487 0.007 0.000 1.179 207 N HN -0.034 nan 8.380 nan 0.000 0.513 208 N N 0.711 119.419 118.700 0.014 0.000 2.269 208 N HA 0.418 5.158 4.740 0.000 0.000 0.304 208 N C -0.898 174.623 175.510 0.018 0.000 1.072 208 N CA -0.435 52.625 53.050 0.016 0.000 0.802 208 N CB 2.373 40.870 38.487 0.017 0.000 1.348 208 N HN 0.067 nan 8.380 nan 0.000 0.484 209 I N 2.615 123.195 120.570 0.018 0.000 2.325 209 I HA 0.342 4.512 4.170 0.000 0.000 0.291 209 I C 0.008 176.136 176.117 0.019 0.000 1.019 209 I CA -0.197 61.114 61.300 0.019 0.000 1.302 209 I CB 0.628 38.638 38.000 0.016 0.000 1.401 209 I HN 0.251 nan 8.210 nan 0.000 0.485 210 I N 8.520 129.101 120.570 0.019 0.000 2.448 210 I HA 0.325 4.495 4.170 0.000 0.000 0.281 210 I C -2.422 173.702 176.117 0.011 0.000 1.027 210 I CA -2.098 59.212 61.300 0.018 0.000 1.111 210 I CB 1.607 39.619 38.000 0.019 0.000 1.236 210 I HN 0.233 nan 8.210 nan 0.000 0.452 211 P HA 0.203 nan 4.420 nan 0.000 0.265 211 P C -0.570 176.725 177.300 -0.008 0.000 1.193 211 P CA 0.135 63.235 63.100 0.000 0.000 0.765 211 P CB 0.916 32.616 31.700 0.000 0.000 0.823 212 A N 2.186 124.994 122.820 -0.021 0.000 2.583 212 A HA 0.717 5.037 4.320 0.000 0.000 0.289 212 A C -0.492 177.064 177.584 -0.046 0.000 1.151 212 A CA -0.426 51.588 52.037 -0.037 0.000 0.695 212 A CB 0.851 19.818 19.000 -0.054 0.000 1.290 212 A HN 0.467 nan 8.150 nan 0.000 0.419 213 S N -0.519 115.146 115.700 -0.058 0.000 2.646 213 S HA 0.747 5.217 4.470 0.000 0.000 0.276 213 S C -0.088 174.467 174.600 -0.074 0.000 1.222 213 S CA 0.025 58.190 58.200 -0.058 0.000 1.014 213 S CB 1.526 64.692 63.200 -0.056 0.000 0.991 213 S HN 1.476 nan 8.310 nan 0.000 0.533 214 T N 0.094 114.612 114.554 -0.060 0.000 2.876 214 T HA 0.571 4.921 4.350 0.000 0.000 0.289 214 T C 1.300 175.970 174.700 -0.050 0.000 1.014 214 T CA -0.095 61.969 62.100 -0.060 0.000 0.986 214 T CB 0.925 69.774 68.868 -0.031 0.000 1.021 214 T HN 0.825 nan 8.240 nan 0.000 0.458 215 G N 2.095 110.863 108.800 -0.053 0.000 2.432 215 G HA2 -0.031 3.929 3.960 0.000 0.000 0.219 215 G HA3 -0.031 3.929 3.960 0.000 0.000 0.219 215 G C 1.642 176.521 174.900 -0.037 0.000 1.135 215 G CA 0.892 45.965 45.100 -0.044 0.000 0.767 215 G HN 0.972 nan 8.290 nan 0.000 0.550 216 A N 0.905 123.704 122.820 -0.035 0.000 2.121 216 A HA 0.367 4.687 4.320 0.000 0.000 0.218 216 A C 2.711 180.275 177.584 -0.034 0.000 1.154 216 A CA 1.795 53.810 52.037 -0.037 0.000 0.679 216 A CB -0.468 18.505 19.000 -0.046 0.000 0.795 216 A HN 0.663 nan 8.150 nan 0.000 0.458 217 A N -0.010 122.791 122.820 -0.032 0.000 1.908 217 A HA -0.169 4.151 4.320 0.000 0.000 0.218 217 A C 2.111 179.678 177.584 -0.027 0.000 1.181 217 A CA 1.905 53.925 52.037 -0.028 0.000 0.627 217 A CB -0.278 18.705 19.000 -0.028 0.000 0.818 217 A HN 0.525 nan 8.150 nan 0.000 0.445 218 K N -1.298 119.084 120.400 -0.029 0.000 2.348 218 K HA 0.325 4.645 4.320 0.000 0.000 0.194 218 K C 2.108 178.690 176.600 -0.031 0.000 1.052 218 K CA 0.583 56.853 56.287 -0.028 0.000 1.004 218 K CB 0.085 32.569 32.500 -0.028 0.000 0.873 218 K HN 0.373 nan 8.250 nan 0.000 0.523 219 A N 1.021 123.821 122.820 -0.033 0.000 1.929 219 A HA -0.073 4.247 4.320 0.000 0.000 0.216 219 A C 2.169 179.730 177.584 -0.039 0.000 1.176 219 A CA 0.922 52.937 52.037 -0.038 0.000 0.628 219 A CB -0.576 18.404 19.000 -0.033 0.000 0.816 219 A HN 0.106 nan 8.150 nan 0.000 0.444 220 V N 0.238 120.131 119.914 -0.035 0.000 2.407 220 V HA -0.147 3.973 4.120 0.000 0.000 0.248 220 V C 2.332 178.409 176.094 -0.030 0.000 1.055 220 V CA 2.387 64.667 62.300 -0.033 0.000 1.049 220 V CB -0.761 31.042 31.823 -0.034 0.000 0.662 220 V HN 0.541 nan 8.190 nan 0.000 0.455 221 G N -1.364 107.420 108.800 -0.027 0.000 2.598 221 G HA2 -0.146 3.814 3.960 0.000 0.000 0.215 221 G HA3 -0.146 3.814 3.960 0.000 0.000 0.215 221 G C 1.589 176.472 174.900 -0.028 0.000 1.131 221 G CA 0.536 45.623 45.100 -0.023 0.000 0.785 221 G HN 0.533 nan 8.290 nan 0.000 0.539 222 K N -0.390 119.987 120.400 -0.038 0.000 2.242 222 K HA 0.162 4.482 4.320 0.000 0.000 0.200 222 K C 2.371 178.933 176.600 -0.063 0.000 1.050 222 K CA 0.186 56.442 56.287 -0.051 0.000 0.981 222 K CB 0.271 32.733 32.500 -0.064 0.000 0.795 222 K HN 0.164 nan 8.250 nan 0.000 0.477 223 V N 1.622 121.501 119.914 -0.059 0.000 2.488 223 V HA -0.048 4.072 4.120 0.000 0.000 0.246 223 V C 1.119 177.196 176.094 -0.029 0.000 1.046 223 V CA 1.116 63.383 62.300 -0.055 0.000 1.053 223 V CB -0.126 31.670 31.823 -0.045 0.000 0.679 223 V HN 0.189 nan 8.190 nan 0.000 0.458 224 I N 0.744 121.300 120.570 -0.024 0.000 2.503 224 I HA 0.238 4.408 4.170 0.000 0.000 0.277 224 I C -1.906 174.203 176.117 -0.012 0.000 1.078 224 I CA -1.611 59.681 61.300 -0.014 0.000 1.184 224 I CB 1.562 39.555 38.000 -0.012 0.000 1.353 224 I HN 0.094 nan 8.210 nan 0.000 0.490 225 P HA -0.196 nan 4.420 nan 0.000 0.218 225 P C 1.583 178.881 177.300 -0.003 0.000 1.148 225 P CA 0.993 64.088 63.100 -0.008 0.000 0.822 225 P CB 0.327 32.025 31.700 -0.003 0.000 0.784 226 A N -1.082 121.737 122.820 -0.001 0.000 2.125 226 A HA -0.087 4.233 4.320 0.000 0.000 0.219 226 A C 1.863 179.448 177.584 0.001 0.000 1.156 226 A CA 1.138 53.176 52.037 0.001 0.000 0.671 226 A CB -1.266 17.735 19.000 0.002 0.000 0.794 226 A HN 0.200 nan 8.150 nan 0.000 0.459 227 L N -0.985 120.237 121.223 -0.002 0.000 2.693 227 L HA 0.132 4.472 4.340 0.000 0.000 0.235 227 L C 0.548 177.415 176.870 -0.004 0.000 1.127 227 L CA -0.411 54.428 54.840 -0.001 0.000 0.914 227 L CB -0.347 41.710 42.059 -0.003 0.000 1.193 227 L HN 0.366 nan 8.230 nan 0.000 0.502 228 N N 0.895 119.592 118.700 -0.005 0.000 2.411 228 N HA 0.110 4.850 4.740 0.000 0.000 0.265 228 N C 1.294 176.802 175.510 -0.003 0.000 1.266 228 N CA 1.294 54.340 53.050 -0.007 0.000 0.889 228 N CB 0.478 38.961 38.487 -0.007 0.000 1.069 228 N HN 0.301 nan 8.380 nan 0.000 0.476 229 G N 2.891 111.688 108.800 -0.005 0.000 2.184 229 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 229 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 229 G C 0.747 175.648 174.900 0.002 0.000 0.975 229 G CA 0.666 45.765 45.100 -0.002 0.000 0.642 229 G HN 0.652 nan 8.290 nan 0.000 0.536 230 K N -1.282 119.120 120.400 0.003 0.000 2.373 230 K HA 0.532 4.852 4.320 0.000 0.000 0.200 230 K C -0.116 176.489 176.600 0.008 0.000 1.054 230 K CA 0.025 56.317 56.287 0.009 0.000 1.065 230 K CB 0.848 33.355 32.500 0.012 0.000 0.886 230 K HN 0.308 nan 8.250 nan 0.000 0.546 231 L N 0.153 121.376 121.223 0.000 0.000 2.562 231 L HA 0.379 4.719 4.340 0.000 0.000 0.266 231 L C -1.148 175.716 176.870 -0.010 0.000 0.949 231 L CA 0.014 54.851 54.840 -0.005 0.000 0.879 231 L CB 2.185 44.238 42.059 -0.009 0.000 1.278 231 L HN -0.098 nan 8.230 nan 0.000 0.404 232 T N 2.148 116.696 114.554 -0.011 0.000 2.754 232 T HA 0.975 5.325 4.350 0.000 0.000 0.296 232 T C -0.654 174.036 174.700 -0.016 0.000 1.205 232 T CA 0.031 62.123 62.100 -0.015 0.000 1.009 232 T CB 1.613 70.473 68.868 -0.013 0.000 1.368 232 T HN 1.168 nan 8.240 nan 0.000 0.509 233 G N 0.477 109.266 108.800 -0.018 0.000 2.364 233 G HA2 0.559 4.519 3.960 0.000 0.000 0.286 233 G HA3 0.559 4.519 3.960 0.000 0.000 0.286 233 G C -1.566 173.322 174.900 -0.019 0.000 1.241 233 G CA -0.090 44.999 45.100 -0.018 0.000 0.887 233 G HN 1.077 nan 8.290 nan 0.000 0.484 234 M N -1.510 118.080 119.600 -0.017 0.000 2.813 234 M HA 0.888 5.368 4.480 0.000 0.000 0.270 234 M C -0.851 175.443 176.300 -0.011 0.000 1.267 234 M CA -1.053 54.236 55.300 -0.019 0.000 0.822 234 M CB 1.798 34.387 32.600 -0.018 0.000 1.671 234 M HN 1.621 nan 8.290 nan 0.000 0.468 235 A N 1.024 123.834 122.820 -0.017 0.000 2.356 235 A HA 0.919 5.239 4.320 0.000 0.000 0.323 235 A C -1.149 176.435 177.584 0.001 0.000 1.119 235 A CA -0.820 51.214 52.037 -0.005 0.000 0.790 235 A CB 1.247 20.217 19.000 -0.049 0.000 1.273 235 A HN 0.820 nan 8.150 nan 0.000 0.452 236 I N 2.539 123.123 120.570 0.024 0.000 2.448 236 I HA 0.278 4.448 4.170 0.000 0.000 0.281 236 I C -0.273 175.871 176.117 0.045 0.000 1.027 236 I CA -0.668 60.645 61.300 0.023 0.000 1.111 236 I CB 1.208 39.217 38.000 0.015 0.000 1.236 236 I HN 0.550 nan 8.210 nan 0.000 0.452 237 R N 5.189 125.710 120.500 0.035 0.000 2.389 237 R HA 0.505 4.845 4.340 0.000 0.000 0.295 237 R C -0.402 175.927 176.300 0.047 0.000 1.075 237 R CA -0.304 55.828 56.100 0.054 0.000 1.005 237 R CB 1.391 31.707 30.300 0.027 0.000 0.987 237 R HN 0.483 nan 8.270 nan 0.000 0.452 238 V N 0.391 120.339 119.914 0.056 0.000 3.102 238 V HA 0.452 4.572 4.120 0.000 0.000 0.312 238 V C -2.177 173.938 176.094 0.035 0.000 1.135 238 V CA -2.251 60.072 62.300 0.039 0.000 1.022 238 V CB 2.338 34.182 31.823 0.035 0.000 1.056 238 V HN 0.392 nan 8.190 nan 0.000 0.436 239 P HA -0.014 nan 4.420 nan 0.000 0.228 239 P C 0.758 178.068 177.300 0.016 0.000 1.151 239 P CA 1.233 64.345 63.100 0.020 0.000 0.770 239 P CB -0.437 31.273 31.700 0.016 0.000 0.786 240 T N -2.774 111.790 114.554 0.016 0.000 2.926 240 T HA 0.102 4.452 4.350 0.000 0.000 0.307 240 T C -1.530 173.168 174.700 -0.002 0.000 1.059 240 T CA -1.440 60.664 62.100 0.005 0.000 1.122 240 T CB 0.482 69.355 68.868 0.009 0.000 0.972 240 T HN 0.032 nan 8.240 nan 0.000 0.545 241 P HA 0.176 nan 4.420 nan 0.000 0.227 241 P C -0.057 177.225 177.300 -0.030 0.000 1.161 241 P CA 0.827 63.915 63.100 -0.020 0.000 0.788 241 P CB 0.174 31.854 31.700 -0.034 0.000 0.822 242 D N -2.082 118.290 120.400 -0.048 0.000 2.683 242 D HA 0.368 5.008 4.640 0.000 0.000 0.246 242 D C -1.577 174.681 176.300 -0.071 0.000 1.238 242 D CA -0.376 53.589 54.000 -0.060 0.000 0.759 242 D CB 1.441 42.205 40.800 -0.060 0.000 1.349 242 D HN -0.247 nan 8.370 nan 0.000 0.426 243 V N 0.505 120.350 119.914 -0.115 0.000 3.313 243 V HA 0.075 4.195 4.120 0.000 0.000 0.477 243 V C -0.523 175.419 176.094 -0.253 0.000 0.682 243 V CA 0.216 62.437 62.300 -0.132 0.000 2.019 243 V CB -0.994 30.847 31.823 0.030 0.000 2.473 243 V HN 0.669 nan 8.190 nan 0.000 0.500 244 S N 2.068 117.454 115.700 -0.524 0.000 2.661 244 S HA 0.916 5.386 4.470 0.000 0.000 0.285 244 S C -0.673 173.629 174.600 -0.496 0.000 1.138 244 S CA -0.332 57.483 58.200 -0.642 0.000 0.855 244 S CB 2.565 65.080 63.200 -1.142 0.000 1.136 244 S HN 1.704 nan 8.310 nan 0.000 0.484 245 V N 1.643 121.384 119.914 -0.289 0.000 2.668 245 V HA 0.541 4.661 4.120 0.000 0.000 0.304 245 V C -1.203 174.832 176.094 -0.099 0.000 1.071 245 V CA -0.494 61.609 62.300 -0.327 0.000 0.894 245 V CB 1.728 32.949 31.823 -1.003 0.000 1.008 245 V HN 0.706 nan 8.190 nan 0.000 0.425 246 V N 5.565 125.464 119.914 -0.024 0.000 2.530 246 V HA 0.378 4.498 4.120 0.000 0.000 0.282 246 V C -0.134 175.874 176.094 -0.142 0.000 1.048 246 V CA -0.079 62.189 62.300 -0.052 0.000 0.997 246 V CB 1.584 33.361 31.823 -0.077 0.000 0.987 246 V HN 0.933 nan 8.190 nan 0.000 0.477 247 D N 4.890 125.223 120.400 -0.111 0.000 2.461 247 D HA 0.328 4.968 4.640 0.000 0.000 0.240 247 D C -0.938 175.305 176.300 -0.096 0.000 1.094 247 D CA -0.415 53.514 54.000 -0.118 0.000 0.868 247 D CB 1.358 42.095 40.800 -0.106 0.000 1.062 247 D HN 0.339 nan 8.370 nan 0.000 0.530 248 L N 3.601 124.761 121.223 -0.104 0.000 2.280 248 L HA 0.529 4.869 4.340 0.000 0.000 0.287 248 L C -0.768 176.023 176.870 -0.132 0.000 1.023 248 L CA -0.111 54.670 54.840 -0.097 0.000 0.819 248 L CB 1.612 43.621 42.059 -0.082 0.000 1.212 248 L HN 0.175 nan 8.230 nan 0.000 0.420 249 T N 5.039 119.508 114.554 -0.142 0.000 2.756 249 T HA 0.579 4.929 4.350 0.000 0.000 0.290 249 T C -0.500 174.073 174.700 -0.211 0.000 0.985 249 T CA -0.364 61.590 62.100 -0.242 0.000 0.955 249 T CB 0.224 68.960 68.868 -0.220 0.000 0.930 249 T HN 0.826 nan 8.240 nan 0.000 0.451 250 C N 2.228 121.361 119.300 -0.279 0.000 2.994 250 C HA 0.807 5.267 4.460 0.000 0.000 0.305 250 C C -0.677 174.278 174.990 -0.058 0.000 1.251 250 C CA -1.430 57.523 59.018 -0.110 0.000 1.478 250 C CB 1.138 28.849 27.740 -0.049 0.000 1.922 250 C HN 0.909 nan 8.230 nan 0.000 0.472 251 K N 1.782 122.274 120.400 0.153 0.000 2.156 251 K HA 0.749 5.069 4.320 0.000 0.000 0.271 251 K C -0.959 175.712 176.600 0.118 0.000 0.995 251 K CA -0.473 55.961 56.287 0.245 0.000 0.890 251 K CB 0.696 33.364 32.500 0.281 0.000 1.073 251 K HN 0.794 nan 8.250 nan 0.000 0.454 252 L N 3.436 124.717 121.223 0.097 0.000 2.334 252 L HA 0.403 4.743 4.340 0.000 0.000 0.275 252 L C 1.069 177.986 176.870 0.078 0.000 1.036 252 L CA -0.664 54.222 54.840 0.078 0.000 0.807 252 L CB 1.709 43.790 42.059 0.037 0.000 1.231 252 L HN 0.845 nan 8.230 nan 0.000 0.438 253 A N 2.183 125.056 122.820 0.088 0.000 1.970 253 A HA -0.028 4.292 4.320 0.000 0.000 0.216 253 A C 0.927 178.556 177.584 0.075 0.000 1.170 253 A CA 1.049 53.130 52.037 0.072 0.000 0.645 253 A CB -0.005 19.035 19.000 0.067 0.000 0.816 253 A HN 0.704 nan 8.150 nan 0.000 0.447 254 K N 0.716 121.180 120.400 0.108 0.000 2.345 254 K HA 0.410 4.730 4.320 0.000 0.000 0.255 254 K C -3.056 173.586 176.600 0.070 0.000 0.934 254 K CA -2.637 53.717 56.287 0.112 0.000 0.801 254 K CB 1.817 34.425 32.500 0.178 0.000 1.137 254 K HN -0.058 nan 8.250 nan 0.000 0.424 255 P HA 0.032 nan 4.420 nan 0.000 0.265 255 P C -1.404 175.825 177.300 -0.117 0.000 1.193 255 P CA -0.059 63.021 63.100 -0.032 0.000 0.765 255 P CB 0.973 32.668 31.700 -0.008 0.000 0.823 256 A N 2.369 125.039 122.820 -0.249 0.000 2.488 256 A HA 0.547 4.867 4.320 0.000 0.000 0.295 256 A C 0.100 177.499 177.584 -0.307 0.000 1.045 256 A CA -0.505 51.256 52.037 -0.459 0.000 0.703 256 A CB 1.008 19.238 19.000 -1.284 0.000 1.271 256 A HN 0.539 nan 8.150 nan 0.000 0.400 257 S N 2.018 117.595 115.700 -0.206 0.000 2.655 257 S HA 0.516 4.986 4.470 0.000 0.000 0.265 257 S C 1.092 175.620 174.600 -0.119 0.000 1.240 257 S CA -0.625 57.501 58.200 -0.123 0.000 0.986 257 S CB 0.321 63.483 63.200 -0.063 0.000 0.985 257 S HN 0.530 nan 8.310 nan 0.000 0.562 258 I N 0.702 121.230 120.570 -0.071 0.000 2.226 258 I HA -0.109 4.061 4.170 0.000 0.000 0.245 258 I C 2.697 178.824 176.117 0.017 0.000 1.100 258 I CA 1.724 63.001 61.300 -0.039 0.000 1.374 258 I CB -1.664 36.311 38.000 -0.041 0.000 1.057 258 I HN 0.844 nan 8.210 nan 0.000 0.413 259 E N 1.515 121.722 120.200 0.013 0.000 2.058 259 E HA -0.235 4.115 4.350 0.000 0.000 0.194 259 E C 2.066 178.740 176.600 0.124 0.000 0.997 259 E CA 1.680 58.123 56.400 0.071 0.000 0.801 259 E CB -0.098 29.623 29.700 0.035 0.000 0.746 259 E HN 0.480 nan 8.360 nan 0.000 0.450 260 E N -0.304 119.937 120.200 0.068 0.000 2.106 260 E HA -0.143 4.207 4.350 0.000 0.000 0.192 260 E C 2.261 178.985 176.600 0.207 0.000 0.984 260 E CA 1.175 57.647 56.400 0.120 0.000 0.806 260 E CB -0.164 29.583 29.700 0.077 0.000 0.750 260 E HN 0.356 nan 8.360 nan 0.000 0.458 261 I N 0.337 120.968 120.570 0.101 0.000 2.226 261 I HA -0.290 3.880 4.170 0.000 0.000 0.245 261 I C 2.396 178.614 176.117 0.167 0.000 1.100 261 I CA 1.090 62.492 61.300 0.171 0.000 1.374 261 I CB -0.228 37.789 38.000 0.028 0.000 1.057 261 I HN 0.151 nan 8.210 nan 0.000 0.413 262 Y N 1.648 121.954 120.300 0.011 0.000 2.181 262 Y HA -0.295 4.255 4.550 0.000 0.000 0.288 262 Y C 2.626 178.470 175.900 -0.093 0.000 1.146 262 Y CA 1.598 59.676 58.100 -0.037 0.000 1.164 262 Y CB -0.202 38.233 38.460 -0.041 0.000 0.982 262 Y HN 0.158 nan 8.280 nan 0.000 0.515 263 Q N 0.082 119.834 119.800 -0.080 0.000 2.119 263 Q HA -0.108 4.232 4.340 0.000 0.000 0.201 263 Q C 2.544 178.447 176.000 -0.162 0.000 0.972 263 Q CA 1.341 57.035 55.803 -0.181 0.000 0.847 263 Q CB -0.794 27.931 28.738 -0.021 0.000 0.903 263 Q HN 0.630 nan 8.270 nan 0.000 0.433 264 A N 0.265 123.061 122.820 -0.040 0.000 1.930 264 A HA -0.093 4.227 4.320 0.000 0.000 0.217 264 A C 2.420 179.954 177.584 -0.084 0.000 1.175 264 A CA 1.280 53.291 52.037 -0.042 0.000 0.627 264 A CB -0.505 18.513 19.000 0.031 0.000 0.815 264 A HN 0.200 nan 8.150 nan 0.000 0.443 265 V N 0.125 119.979 119.914 -0.101 0.000 2.358 265 V HA -0.235 3.885 4.120 0.000 0.000 0.246 265 V C 2.503 178.478 176.094 -0.199 0.000 1.047 265 V CA 2.277 64.515 62.300 -0.104 0.000 1.035 265 V CB -0.586 31.203 31.823 -0.057 0.000 0.658 265 V HN 0.667 nan 8.190 nan 0.000 0.452 266 K N 0.079 120.191 120.400 -0.481 0.000 2.057 266 K HA -0.257 4.063 4.320 0.000 0.000 0.207 266 K C 2.234 178.694 176.600 -0.233 0.000 1.049 266 K CA 1.981 57.880 56.287 -0.647 0.000 0.931 266 K CB -0.121 31.805 32.500 -0.957 0.000 0.714 266 K HN 0.568 nan 8.250 nan 0.000 0.440 267 E N -0.206 119.888 120.200 -0.176 0.000 2.051 267 E HA -0.205 4.145 4.350 0.000 0.000 0.192 267 E C 1.803 178.379 176.600 -0.039 0.000 0.991 267 E CA 1.138 57.486 56.400 -0.087 0.000 0.799 267 E CB -0.135 29.515 29.700 -0.082 0.000 0.748 267 E HN 0.424 nan 8.360 nan 0.000 0.449 268 A N 0.442 123.240 122.820 -0.037 0.000 1.902 268 A HA -0.176 4.144 4.320 0.000 0.000 0.217 268 A C 2.308 179.917 177.584 0.041 0.000 1.181 268 A CA 1.841 53.877 52.037 -0.003 0.000 0.623 268 A CB -0.783 18.213 19.000 -0.006 0.000 0.818 268 A HN 0.337 nan 8.150 nan 0.000 0.443 269 S N -0.166 115.579 115.700 0.076 0.000 2.399 269 S HA -0.155 4.315 4.470 0.000 0.000 0.231 269 S C 1.473 176.165 174.600 0.153 0.000 1.022 269 S CA 1.687 59.983 58.200 0.161 0.000 0.983 269 S CB -0.550 62.828 63.200 0.297 0.000 0.803 269 S HN 0.743 nan 8.310 nan 0.000 0.480 270 N N -0.315 118.452 118.700 0.112 0.000 2.280 270 N HA 0.260 5.000 4.740 0.000 0.000 0.192 270 N C 0.880 176.420 175.510 0.050 0.000 1.109 270 N CA 0.253 53.356 53.050 0.089 0.000 0.855 270 N CB 0.580 39.114 38.487 0.079 0.000 0.974 270 N HN 0.399 nan 8.380 nan 0.000 0.482 271 G N 1.073 109.896 108.800 0.038 0.000 3.110 271 G HA2 0.119 4.079 3.960 0.000 0.000 0.207 271 G HA3 0.119 4.079 3.960 0.000 0.000 0.207 271 G C -1.458 173.453 174.900 0.018 0.000 1.841 271 G CA -0.112 45.000 45.100 0.020 0.000 0.751 271 G HN -0.062 nan 8.290 nan 0.000 0.771 272 P HA 0.060 nan 4.420 nan 0.000 0.226 272 P C 0.944 178.246 177.300 0.005 0.000 1.153 272 P CA 1.029 64.130 63.100 0.001 0.000 0.777 272 P CB 0.200 31.895 31.700 -0.007 0.000 0.794 273 M N -0.791 118.823 119.600 0.023 0.000 2.771 273 M HA 0.175 4.655 4.480 0.000 0.000 0.341 273 M C 0.390 176.734 176.300 0.074 0.000 1.226 273 M CA -0.408 54.914 55.300 0.038 0.000 0.955 273 M CB 0.378 33.005 32.600 0.044 0.000 1.318 273 M HN -0.218 nan 8.290 nan 0.000 0.514 274 K N 0.770 121.206 120.400 0.061 0.000 2.447 274 K HA 0.189 4.509 4.320 0.000 0.000 0.281 274 K C 1.165 177.791 176.600 0.043 0.000 1.031 274 K CA 1.249 57.584 56.287 0.080 0.000 1.019 274 K CB 0.282 32.812 32.500 0.050 0.000 0.918 274 K HN 0.523 nan 8.250 nan 0.000 0.476 275 G N 3.498 112.337 108.800 0.065 0.000 2.179 275 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 275 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 275 G C 0.588 175.374 174.900 -0.189 0.000 0.977 275 G CA 0.541 45.507 45.100 -0.224 0.000 0.641 275 G HN 0.631 nan 8.290 nan 0.000 0.533 276 I N -1.103 119.523 120.570 0.093 0.000 3.345 276 I HA 0.443 4.613 4.170 0.000 0.000 0.258 276 I C 1.139 177.432 176.117 0.295 0.000 1.134 276 I CA 0.181 61.559 61.300 0.130 0.000 1.457 276 I CB 0.042 38.072 38.000 0.050 0.000 1.425 276 I HN 0.221 nan 8.210 nan 0.000 0.461 277 M N 1.082 120.833 119.600 0.251 0.000 2.188 277 M HA 0.543 5.023 4.480 0.000 0.000 0.357 277 M C -0.160 176.236 176.300 0.161 0.000 1.204 277 M CA -0.126 55.290 55.300 0.192 0.000 1.095 277 M CB 1.164 33.833 32.600 0.114 0.000 1.604 277 M HN 0.124 nan 8.290 nan 0.000 0.464 278 G N 3.131 111.896 108.800 -0.059 0.000 2.818 278 G HA2 0.775 4.735 3.960 0.000 0.000 0.286 278 G HA3 0.775 4.735 3.960 0.000 0.000 0.286 278 G C -2.119 172.747 174.900 -0.058 0.000 1.364 278 G CA -0.626 44.233 45.100 -0.402 0.000 0.938 278 G HN 0.832 nan 8.290 nan 0.000 0.490 279 Y N -2.631 117.588 120.300 -0.134 0.000 2.581 279 Y HA 0.814 5.364 4.550 -0.000 0.000 0.337 279 Y C -0.659 175.307 175.900 0.110 0.000 1.108 279 Y CA -1.223 56.900 58.100 0.038 0.000 1.033 279 Y CB 1.748 40.218 38.460 0.015 0.000 1.318 279 Y HN 0.745 nan 8.280 nan 0.000 0.459 280 T N 0.278 115.049 114.554 0.362 0.000 2.894 280 T HA 0.523 4.873 4.350 0.000 0.000 0.309 280 T C -0.637 174.230 174.700 0.279 0.000 1.208 280 T CA -0.491 61.768 62.100 0.265 0.000 1.016 280 T CB 1.521 70.490 68.868 0.169 0.000 1.192 280 T HN 0.741 nan 8.240 nan 0.000 0.491 281 S N 2.279 118.087 115.700 0.179 0.000 2.663 281 S HA 0.296 4.766 4.470 0.000 0.000 0.243 281 S C -0.389 174.236 174.600 0.043 0.000 1.009 281 S CA -0.442 57.795 58.200 0.062 0.000 0.988 281 S CB 0.155 63.348 63.200 -0.011 0.000 0.896 281 S HN 0.655 nan 8.310 nan 0.000 0.502 282 D N 2.023 122.455 120.400 0.052 0.000 2.294 282 D HA 0.237 4.877 4.640 0.000 0.000 0.250 282 D C -0.342 175.975 176.300 0.028 0.000 1.058 282 D CA -0.419 53.590 54.000 0.015 0.000 0.950 282 D CB 0.525 41.310 40.800 -0.025 0.000 1.158 282 D HN -0.087 nan 8.370 nan 0.000 0.453 283 D N 0.853 121.257 120.400 0.007 0.000 2.801 283 D HA 0.074 4.714 4.640 0.000 0.000 0.232 283 D C 0.063 176.360 176.300 -0.005 0.000 1.128 283 D CA -0.075 53.938 54.000 0.021 0.000 1.003 283 D CB -0.379 40.427 40.800 0.011 0.000 1.110 283 D HN 0.103 nan 8.370 nan 0.000 0.477 284 V N -0.964 118.945 119.914 -0.008 0.000 2.881 284 V HA 0.526 4.646 4.120 0.000 0.000 0.303 284 V C 0.704 176.723 176.094 -0.124 0.000 1.070 284 V CA -0.706 61.511 62.300 -0.139 0.000 1.074 284 V CB 1.255 32.933 31.823 -0.242 0.000 1.012 284 V HN 0.090 nan 8.190 nan 0.000 0.482 285 V N 0.320 120.074 119.914 -0.266 0.000 3.155 285 V HA 0.650 4.770 4.120 0.000 0.000 0.313 285 V C 1.384 177.184 176.094 -0.489 0.000 1.162 285 V CA 0.043 62.194 62.300 -0.249 0.000 1.048 285 V CB 0.914 32.694 31.823 -0.072 0.000 1.092 285 V HN 1.218 nan 8.190 nan 0.000 0.447 286 S N 0.312 115.816 115.700 -0.326 0.000 2.374 286 S HA -0.247 4.223 4.470 0.000 0.000 0.227 286 S C 1.804 176.348 174.600 -0.094 0.000 1.037 286 S CA 2.309 60.394 58.200 -0.192 0.000 1.024 286 S CB -1.537 61.751 63.200 0.147 0.000 0.861 286 S HN 1.582 nan 8.310 nan 0.000 0.456 287 T N -0.174 114.316 114.554 -0.107 0.000 2.897 287 T HA -0.099 4.251 4.350 0.000 0.000 0.271 287 T C 1.171 175.772 174.700 -0.166 0.000 1.084 287 T CA 1.362 63.400 62.100 -0.103 0.000 1.123 287 T CB -0.704 68.109 68.868 -0.092 0.000 0.865 287 T HN 0.341 nan 8.240 nan 0.000 0.496 288 D N 0.623 120.842 120.400 -0.301 0.000 2.350 288 D HA 0.031 4.671 4.640 0.000 0.000 0.216 288 D C 0.762 176.679 176.300 -0.638 0.000 0.968 288 D CA 0.663 54.367 54.000 -0.494 0.000 0.894 288 D CB -0.258 40.138 40.800 -0.673 0.000 0.909 288 D HN 0.530 nan 8.370 nan 0.000 0.520 289 F N 0.223 120.052 119.950 -0.203 0.000 2.678 289 F HA 0.279 4.806 4.527 0.000 0.000 0.305 289 F C 0.985 176.769 175.800 -0.026 0.000 1.090 289 F CA -0.509 57.427 58.000 -0.106 0.000 1.272 289 F CB 0.117 39.054 39.000 -0.106 0.000 1.060 289 F HN -0.247 nan 8.300 nan 0.000 0.576 290 I N 1.130 121.741 120.570 0.067 0.000 2.664 290 I HA 0.106 4.276 4.170 0.000 0.000 0.284 290 I C 1.433 177.623 176.117 0.123 0.000 1.154 290 I CA 0.923 62.267 61.300 0.073 0.000 1.402 290 I CB -0.261 37.720 38.000 -0.031 0.000 1.395 290 I HN 0.493 nan 8.210 nan 0.000 0.545 291 G N 4.070 113.008 108.800 0.230 0.000 2.176 291 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 291 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 291 G C 0.460 175.434 174.900 0.123 0.000 0.979 291 G CA -0.070 45.138 45.100 0.180 0.000 0.641 291 G HN 0.688 nan 8.290 nan 0.000 0.530 292 C N 1.414 120.817 119.300 0.170 0.000 2.634 292 C HA 0.503 4.963 4.460 0.000 0.000 0.418 292 C C 1.972 177.070 174.990 0.181 0.000 1.373 292 C CA 0.744 59.891 59.018 0.215 0.000 1.756 292 C CB -0.010 27.950 27.740 0.366 0.000 2.589 292 C HN 0.508 nan 8.230 nan 0.000 0.602 293 K N 3.361 123.828 120.400 0.111 0.000 2.400 293 K HA 0.047 4.367 4.320 0.000 0.000 0.194 293 K C -0.134 176.456 176.600 -0.017 0.000 1.033 293 K CA 0.411 56.698 56.287 -0.000 0.000 1.021 293 K CB 0.096 32.530 32.500 -0.110 0.000 0.808 293 K HN 0.702 nan 8.250 nan 0.000 0.505 294 Y N 0.783 121.133 120.300 0.084 0.000 2.457 294 Y HA -0.085 4.465 4.550 0.000 0.000 0.341 294 Y C 1.807 177.762 175.900 0.093 0.000 1.240 294 Y CA 0.245 58.393 58.100 0.080 0.000 1.437 294 Y CB 0.956 39.474 38.460 0.096 0.000 1.328 294 Y HN -0.094 nan 8.280 nan 0.000 0.588 295 S N -0.094 115.748 115.700 0.237 0.000 2.414 295 S HA -0.036 4.434 4.470 0.000 0.000 0.227 295 S C 0.288 174.973 174.600 0.141 0.000 1.022 295 S CA 0.827 59.120 58.200 0.155 0.000 0.958 295 S CB 0.054 63.304 63.200 0.083 0.000 0.797 295 S HN 0.489 nan 8.310 nan 0.000 0.493 296 S N 0.073 115.870 115.700 0.162 0.000 2.626 296 S HA 0.572 5.042 4.470 0.000 0.000 0.275 296 S C -1.839 172.810 174.600 0.082 0.000 1.175 296 S CA -0.658 57.595 58.200 0.089 0.000 0.982 296 S CB 0.454 63.672 63.200 0.029 0.000 1.093 296 S HN 0.112 nan 8.310 nan 0.000 0.472 297 I N 4.525 125.131 120.570 0.060 0.000 2.420 297 I HA 0.418 4.588 4.170 0.000 0.000 0.282 297 I C -0.366 175.832 176.117 0.135 0.000 1.019 297 I CA -0.469 60.865 61.300 0.057 0.000 1.130 297 I CB 1.611 39.654 38.000 0.072 0.000 1.262 297 I HN 0.550 nan 8.210 nan 0.000 0.454 298 L N 5.965 127.283 121.223 0.159 0.000 2.462 298 L HA 0.212 4.552 4.340 0.000 0.000 0.272 298 L C 0.168 177.201 176.870 0.272 0.000 1.166 298 L CA 0.629 55.580 54.840 0.185 0.000 0.880 298 L CB 0.211 42.387 42.059 0.196 0.000 1.142 298 L HN 0.513 nan 8.230 nan 0.000 0.473 299 D N 4.783 125.326 120.400 0.239 0.000 2.479 299 D HA 0.054 4.694 4.640 0.000 0.000 0.218 299 D C 0.843 177.248 176.300 0.175 0.000 1.131 299 D CA -0.065 54.110 54.000 0.292 0.000 0.916 299 D CB 0.831 41.856 40.800 0.375 0.000 1.022 299 D HN 0.653 nan 8.370 nan 0.000 0.515 300 K N 3.105 123.600 120.400 0.159 0.000 2.032 300 K HA -0.179 4.141 4.320 0.000 0.000 0.209 300 K C 1.097 177.694 176.600 -0.006 0.000 1.048 300 K CA 1.075 57.381 56.287 0.032 0.000 0.927 300 K CB 0.251 32.636 32.500 -0.191 0.000 0.712 300 K HN 0.266 nan 8.250 nan 0.000 0.441 301 N N 0.478 119.188 118.700 0.016 0.000 2.289 301 N HA -0.128 4.612 4.740 0.000 0.000 0.184 301 N C 1.423 176.950 175.510 0.028 0.000 1.016 301 N CA 1.257 54.314 53.050 0.011 0.000 0.872 301 N CB -0.233 38.270 38.487 0.028 0.000 0.973 301 N HN 0.284 nan 8.380 nan 0.000 0.433 302 A N 0.089 122.944 122.820 0.059 0.000 2.072 302 A HA 0.080 4.400 4.320 0.000 0.000 0.216 302 A C 1.004 178.588 177.584 -0.001 0.000 1.156 302 A CA -0.082 51.981 52.037 0.043 0.000 0.701 302 A CB -0.270 18.775 19.000 0.074 0.000 0.816 302 A HN 0.284 nan 8.150 nan 0.000 0.458 303 C N 0.755 120.052 119.300 -0.005 0.000 2.657 303 C HA 0.451 4.911 4.460 0.000 0.000 0.420 303 C C 0.380 175.348 174.990 -0.038 0.000 1.323 303 C CA -0.129 58.871 59.018 -0.029 0.000 1.894 303 C CB -1.263 26.466 27.740 -0.018 0.000 2.681 303 C HN 0.564 nan 8.230 nan 0.000 0.613 304 I N 0.572 121.109 120.570 -0.056 0.000 2.686 304 I HA 0.791 4.961 4.170 0.000 0.000 0.295 304 I C -0.376 175.699 176.117 -0.070 0.000 1.114 304 I CA -0.728 60.541 61.300 -0.052 0.000 1.038 304 I CB 1.810 39.785 38.000 -0.042 0.000 1.238 304 I HN 0.587 nan 8.210 nan 0.000 0.420 305 A N 4.521 127.311 122.820 -0.050 0.000 2.319 305 A HA 0.613 4.933 4.320 0.000 0.000 0.310 305 A C 0.192 177.774 177.584 -0.002 0.000 1.152 305 A CA -0.544 51.465 52.037 -0.046 0.000 0.783 305 A CB 1.442 20.413 19.000 -0.049 0.000 1.184 305 A HN 0.888 nan 8.150 nan 0.000 0.474 306 L N 2.548 123.796 121.223 0.041 0.000 2.027 306 L HA 0.051 4.391 4.340 0.000 0.000 0.206 306 L C 0.765 177.679 176.870 0.074 0.000 1.074 306 L CA 2.578 57.476 54.840 0.096 0.000 0.745 306 L CB -0.522 41.677 42.059 0.234 0.000 0.898 306 L HN 0.959 nan 8.230 nan 0.000 0.433 307 N N -3.147 115.605 118.700 0.087 0.000 3.387 307 N HA 0.179 4.919 4.740 0.000 0.000 0.322 307 N C 0.007 175.533 175.510 0.027 0.000 1.588 307 N CA -0.012 53.067 53.050 0.048 0.000 0.778 307 N CB -0.273 38.242 38.487 0.048 0.000 1.883 307 N HN -0.034 nan 8.380 nan 0.000 0.628 308 D N -1.615 118.789 120.400 0.007 0.000 2.348 308 D HA -0.051 4.590 4.640 0.000 0.000 0.216 308 D C 0.530 176.812 176.300 -0.029 0.000 0.970 308 D CA 1.169 55.154 54.000 -0.025 0.000 0.889 308 D CB -0.386 40.398 40.800 -0.026 0.000 0.912 308 D HN 0.484 nan 8.370 nan 0.000 0.524 309 S N -2.157 113.558 115.700 0.025 0.000 2.733 309 S HA 0.254 4.724 4.470 0.000 0.000 0.247 309 S C -0.181 174.511 174.600 0.154 0.000 1.043 309 S CA -0.891 57.338 58.200 0.049 0.000 1.066 309 S CB -0.258 62.972 63.200 0.050 0.000 1.045 309 S HN 0.104 nan 8.310 nan 0.000 0.586 310 F N 2.273 122.196 119.950 -0.045 0.000 2.496 310 F HA 0.722 5.249 4.527 -0.000 0.000 0.341 310 F C -1.084 174.692 175.800 -0.041 0.000 1.134 310 F CA -1.009 56.969 58.000 -0.036 0.000 0.968 310 F CB 1.802 40.785 39.000 -0.027 0.000 1.205 310 F HN -0.023 nan 8.300 nan 0.000 0.436 311 V N 4.979 124.643 119.914 -0.417 0.000 2.925 311 V HA 0.475 4.595 4.120 0.000 0.000 0.311 311 V C -0.962 174.912 176.094 -0.366 0.000 1.104 311 V CA -1.263 60.857 62.300 -0.300 0.000 0.954 311 V CB 2.299 34.014 31.823 -0.180 0.000 1.022 311 V HN 0.589 nan 8.190 nan 0.000 0.427 312 K N 3.436 123.687 120.400 -0.248 0.000 2.394 312 K HA 0.718 5.038 4.320 0.000 0.000 0.260 312 K C -1.656 174.865 176.600 -0.132 0.000 0.967 312 K CA -0.529 55.638 56.287 -0.200 0.000 0.855 312 K CB 1.116 33.514 32.500 -0.170 0.000 1.101 312 K HN 0.651 nan 8.250 nan 0.000 0.433 313 L N 5.337 126.489 121.223 -0.118 0.000 2.329 313 L HA 0.512 4.852 4.340 0.000 0.000 0.279 313 L C -0.406 176.405 176.870 -0.098 0.000 1.014 313 L CA -1.160 53.631 54.840 -0.082 0.000 0.814 313 L CB 1.559 43.584 42.059 -0.057 0.000 1.257 313 L HN 0.497 nan 8.230 nan 0.000 0.424 314 I N 2.144 122.657 120.570 -0.095 0.000 2.362 314 I HA 0.354 4.524 4.170 0.000 0.000 0.289 314 I C -0.126 175.886 176.117 -0.175 0.000 0.994 314 I CA -0.005 61.191 61.300 -0.173 0.000 1.158 314 I CB 1.550 39.441 38.000 -0.181 0.000 1.315 314 I HN 0.511 nan 8.210 nan 0.000 0.451 315 S N 6.140 121.694 115.700 -0.244 0.000 2.614 315 S HA 0.571 5.041 4.470 0.000 0.000 0.288 315 S C -1.241 173.227 174.600 -0.219 0.000 1.137 315 S CA -0.502 57.599 58.200 -0.165 0.000 0.992 315 S CB 0.797 63.959 63.200 -0.063 0.000 1.026 315 S HN 0.399 nan 8.310 nan 0.000 0.486 316 W N 4.087 125.276 121.300 -0.185 0.000 2.283 316 W HA 0.602 5.262 4.660 -0.000 0.000 0.341 316 W C -0.416 176.034 176.519 -0.116 0.000 1.206 316 W CA -0.230 56.902 57.345 -0.355 0.000 1.294 316 W CB 0.714 29.447 29.460 -1.211 0.000 1.154 316 W HN 0.660 nan 8.180 nan 0.000 0.613 317 Y N -0.681 119.601 120.300 -0.030 0.000 2.480 317 Y HA 0.254 4.803 4.550 0.000 0.000 0.329 317 Y C -1.116 174.820 175.900 0.062 0.000 1.127 317 Y CA -2.362 55.746 58.100 0.012 0.000 1.037 317 Y CB 0.470 38.946 38.460 0.025 0.000 1.320 317 Y HN 0.329 nan 8.280 nan 0.000 0.446 318 D N 3.911 124.396 120.400 0.142 0.000 2.359 318 D HA 0.029 4.669 4.640 0.000 0.000 0.250 318 D C 0.784 177.152 176.300 0.113 0.000 1.264 318 D CA 0.190 54.247 54.000 0.094 0.000 0.911 318 D CB 0.542 41.455 40.800 0.189 0.000 1.056 318 D HN 0.828 nan 8.370 nan 0.000 0.499 319 N N 3.343 122.014 118.700 -0.048 0.000 2.348 319 N HA -0.201 4.539 4.740 0.000 0.000 0.185 319 N C 0.840 176.436 175.510 0.143 0.000 1.019 319 N CA 1.009 54.104 53.050 0.075 0.000 0.880 319 N CB 0.122 38.533 38.487 -0.126 0.000 0.965 319 N HN 0.556 nan 8.380 nan 0.000 0.437 320 E N 0.526 120.803 120.200 0.129 0.000 2.045 320 E HA 0.094 4.444 4.350 0.000 0.000 0.190 320 E C 1.865 178.528 176.600 0.106 0.000 0.968 320 E CA 0.646 57.127 56.400 0.135 0.000 0.813 320 E CB 0.103 29.917 29.700 0.189 0.000 0.780 320 E HN 0.244 nan 8.360 nan 0.000 0.455 321 S N 0.421 116.170 115.700 0.082 0.000 2.371 321 S HA -0.054 4.416 4.470 0.000 0.000 0.224 321 S C 1.944 176.588 174.600 0.074 0.000 1.029 321 S CA 0.920 59.128 58.200 0.012 0.000 0.978 321 S CB -0.338 62.874 63.200 0.018 0.000 0.833 321 S HN 0.408 nan 8.310 nan 0.000 0.466 322 G N 0.291 109.180 108.800 0.148 0.000 2.453 322 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 322 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 322 G C 1.282 176.267 174.900 0.143 0.000 1.201 322 G CA 0.950 46.145 45.100 0.158 0.000 0.784 322 G HN 0.525 nan 8.290 nan 0.000 0.545 323 Y N 1.918 122.267 120.300 0.083 0.000 2.165 323 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 323 Y C 3.163 179.079 175.900 0.027 0.000 1.155 323 Y CA 1.901 60.037 58.100 0.059 0.000 1.164 323 Y CB -0.176 38.333 38.460 0.083 0.000 0.978 323 Y HN 0.227 nan 8.280 nan 0.000 0.513 324 S N 0.429 116.196 115.700 0.112 0.000 2.368 324 S HA -0.203 4.267 4.470 0.000 0.000 0.225 324 S C 1.768 176.324 174.600 -0.072 0.000 1.030 324 S CA 1.320 59.529 58.200 0.014 0.000 0.999 324 S CB -0.410 62.812 63.200 0.035 0.000 0.844 324 S HN 0.576 nan 8.310 nan 0.000 0.459 325 N N 0.801 119.466 118.700 -0.059 0.000 2.223 325 N HA -0.022 4.718 4.740 0.000 0.000 0.185 325 N C 1.763 177.204 175.510 -0.114 0.000 1.016 325 N CA 0.704 53.708 53.050 -0.076 0.000 0.863 325 N CB -0.081 38.368 38.487 -0.064 0.000 0.983 325 N HN 0.217 nan 8.380 nan 0.000 0.429 326 R N 1.259 121.665 120.500 -0.157 0.000 2.092 326 R HA 0.005 4.345 4.340 0.000 0.000 0.231 326 R C 2.269 178.419 176.300 -0.249 0.000 1.119 326 R CA 0.324 56.304 56.100 -0.199 0.000 0.970 326 R CB -1.124 29.043 30.300 -0.222 0.000 0.864 326 R HN 0.292 nan 8.270 nan 0.000 0.440 327 L N 0.631 121.647 121.223 -0.345 0.000 2.046 327 L HA -0.150 4.190 4.340 0.000 0.000 0.208 327 L C 2.110 178.886 176.870 -0.156 0.000 1.077 327 L CA 1.106 55.776 54.840 -0.282 0.000 0.747 327 L CB -0.141 41.746 42.059 -0.287 0.000 0.896 327 L HN -0.110 nan 8.230 nan 0.000 0.432 328 V N -0.170 119.670 119.914 -0.123 0.000 2.343 328 V HA -0.293 3.827 4.120 0.000 0.000 0.247 328 V C 2.147 178.197 176.094 -0.074 0.000 1.051 328 V CA 1.949 64.201 62.300 -0.080 0.000 1.036 328 V CB -0.713 31.075 31.823 -0.058 0.000 0.654 328 V HN 0.485 nan 8.190 nan 0.000 0.451 329 D N -0.123 120.225 120.400 -0.085 0.000 2.123 329 D HA -0.163 4.477 4.640 0.000 0.000 0.196 329 D C 1.943 178.214 176.300 -0.049 0.000 0.992 329 D CA 1.210 55.169 54.000 -0.067 0.000 0.833 329 D CB -0.248 40.499 40.800 -0.087 0.000 0.954 329 D HN 0.343 nan 8.370 nan 0.000 0.455 330 L N 0.676 121.848 121.223 -0.086 0.000 2.056 330 L HA -0.003 4.337 4.340 0.000 0.000 0.207 330 L C 2.119 178.944 176.870 -0.076 0.000 1.078 330 L CA 1.551 56.342 54.840 -0.081 0.000 0.749 330 L CB -0.735 41.252 42.059 -0.121 0.000 0.901 330 L HN -0.036 nan 8.230 nan 0.000 0.433 331 A N -1.133 121.633 122.820 -0.089 0.000 1.908 331 A HA -0.165 4.155 4.320 0.000 0.000 0.218 331 A C 2.269 179.812 177.584 -0.069 0.000 1.181 331 A CA 2.080 54.062 52.037 -0.092 0.000 0.627 331 A CB -1.118 17.831 19.000 -0.085 0.000 0.818 331 A HN 0.286 nan 8.150 nan 0.000 0.445 332 V N -1.480 118.411 119.914 -0.039 0.000 2.295 332 V HA -0.280 3.840 4.120 0.000 0.000 0.246 332 V C 2.360 178.450 176.094 -0.006 0.000 1.049 332 V CA 2.159 64.447 62.300 -0.021 0.000 1.024 332 V CB -0.997 30.822 31.823 -0.008 0.000 0.648 332 V HN 0.718 nan 8.190 nan 0.000 0.447 333 Y N 0.534 120.773 120.300 -0.102 0.000 2.181 333 Y HA -0.221 4.329 4.550 0.000 0.000 0.288 333 Y C 2.388 178.225 175.900 -0.106 0.000 1.146 333 Y CA 1.818 59.859 58.100 -0.098 0.000 1.164 333 Y CB -0.352 38.036 38.460 -0.119 0.000 0.982 333 Y HN 0.029 nan 8.280 nan 0.000 0.515 334 V N 0.436 120.235 119.914 -0.191 0.000 2.287 334 V HA -0.366 3.754 4.120 0.000 0.000 0.248 334 V C 2.676 178.682 176.094 -0.147 0.000 1.053 334 V CA 1.929 64.059 62.300 -0.283 0.000 1.027 334 V CB -1.561 30.057 31.823 -0.341 0.000 0.646 334 V HN 0.583 nan 8.190 nan 0.000 0.447 335 A N 0.557 123.307 122.820 -0.118 0.000 1.902 335 A HA -0.227 4.093 4.320 0.000 0.000 0.217 335 A C 2.542 180.069 177.584 -0.094 0.000 1.181 335 A CA 2.345 54.334 52.037 -0.079 0.000 0.623 335 A CB -0.805 18.159 19.000 -0.061 0.000 0.818 335 A HN 0.710 nan 8.150 nan 0.000 0.443 336 S N -0.771 114.844 115.700 -0.142 0.000 2.423 336 S HA -0.113 4.357 4.470 0.000 0.000 0.231 336 S C 1.796 176.291 174.600 -0.175 0.000 1.014 336 S CA 0.954 59.065 58.200 -0.148 0.000 0.965 336 S CB -0.324 62.783 63.200 -0.154 0.000 0.785 336 S HN 0.495 nan 8.310 nan 0.000 0.495 337 R N 1.708 122.072 120.500 -0.225 0.000 2.275 337 R HA 0.287 4.627 4.340 0.000 0.000 0.199 337 R C 1.068 177.324 176.300 -0.073 0.000 0.989 337 R CA 0.716 56.717 56.100 -0.166 0.000 1.016 337 R CB -0.806 29.406 30.300 -0.145 0.000 0.918 337 R HN 0.648 nan 8.270 nan 0.000 0.473 338 G N 1.068 109.838 108.800 -0.050 0.000 3.444 338 G HA2 -0.130 3.830 3.960 0.000 0.000 0.685 338 G HA3 -0.130 3.830 3.960 0.000 0.000 0.685 338 G C -0.605 174.295 174.900 -0.000 0.000 1.145 338 G CA -0.838 44.245 45.100 -0.028 0.000 0.973 338 G HN 0.047 nan 8.290 nan 0.000 0.525 339 L N 0.000 121.222 121.223 -0.002 0.000 2.949 339 L HA 0.000 4.340 4.340 0.000 0.000 0.249 339 L CA 0.000 54.847 54.840 0.012 0.000 0.813 339 L CB 0.000 42.060 42.059 0.001 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502