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 1nzb_1_E DATA FIRST_RESID 21 DATA SEQUENCE DEVRKNLMDM FRDRQAFSEH TWKMLLSVCR SWAAWCKLNN RKWFPAEPED DATA SEQUENCE VRDYLLYLQA RGLAVKTIQQ HLGQLNMLHR RSGLPRPSDS NAVSLVMRRI DATA SEQUENCE RKENVDAGER AKQALAFERT DFDQVRSLME NSDRCQDIRN LAFLGIAYNT DATA SEQUENCE LLRIAEIARI RVKDISRTDG GRMLIHIGRT KTLVSTAGVE KALSLGVTKL DATA SEQUENCE VERWISVSGV ADDPNNYLFC RVRKNGVAAP SATSQLSTRA LEGIFEATHR DATA SEQUENCE LIYGAKDDSG QRYLAWSGHS ARVGAARDMA RAGVSIPEIM QAGGWTNVNI DATA SEQUENCE VMNYIRNLDS ETGAMVRLLE D 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 21 D HA 0.000 nan 4.640 nan 0.000 0.175 21 D C 0.000 176.303 176.300 0.005 0.000 2.045 21 D CA 0.000 54.000 54.000 0.000 0.000 0.868 21 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 22 E N 1.430 121.629 120.200 -0.002 0.000 2.478 22 E HA 0.070 4.420 4.350 -0.000 0.000 0.194 22 E C 1.961 178.565 176.600 0.007 0.000 1.045 22 E CA 1.049 57.450 56.400 0.002 0.000 0.868 22 E CB 0.276 29.975 29.700 -0.002 0.000 0.885 22 E HN 0.268 nan 8.360 nan 0.000 0.505 23 V N -0.633 119.289 119.914 0.013 0.000 2.809 23 V HA -0.082 4.037 4.120 -0.000 0.000 0.256 23 V C 2.126 178.238 176.094 0.029 0.000 1.080 23 V CA 0.987 63.310 62.300 0.038 0.000 1.102 23 V CB -0.591 31.288 31.823 0.094 0.000 0.705 23 V HN 0.072 nan 8.190 nan 0.000 0.475 24 R N 0.966 121.481 120.500 0.025 0.000 2.070 24 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 24 R C 2.531 178.827 176.300 -0.007 0.000 1.137 24 R CA 2.088 58.196 56.100 0.012 0.000 0.945 24 R CB -0.505 29.809 30.300 0.023 0.000 0.845 24 R HN 0.616 nan 8.270 nan 0.000 0.430 25 K N 0.720 121.121 120.400 0.002 0.000 2.026 25 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 25 K C 1.713 178.308 176.600 -0.008 0.000 1.048 25 K CA 1.612 57.900 56.287 0.002 0.000 0.929 25 K CB -0.062 32.442 32.500 0.008 0.000 0.713 25 K HN 0.108 nan 8.250 nan 0.000 0.439 26 N N 1.285 119.979 118.700 -0.010 0.000 2.069 26 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 26 N C 1.957 177.432 175.510 -0.058 0.000 1.031 26 N CA 1.301 54.343 53.050 -0.013 0.000 0.852 26 N CB -0.348 38.140 38.487 0.000 0.000 1.018 26 N HN 0.250 nan 8.380 nan 0.000 0.423 27 L N 0.560 121.709 121.223 -0.124 0.000 2.131 27 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 27 L C 2.364 179.033 176.870 -0.335 0.000 1.092 27 L CA 0.818 55.462 54.840 -0.327 0.000 0.759 27 L CB -0.304 41.516 42.059 -0.398 0.000 0.903 27 L HN 0.210 nan 8.230 nan 0.000 0.435 28 M N -0.365 119.160 119.600 -0.125 0.000 2.066 28 M HA -0.228 4.252 4.480 -0.000 0.000 0.259 28 M C 1.893 178.218 176.300 0.042 0.000 1.074 28 M CA 1.856 57.150 55.300 -0.011 0.000 1.114 28 M CB -0.508 32.103 32.600 0.019 0.000 1.306 28 M HN 0.198 nan 8.290 nan 0.000 0.411 29 D N 0.354 120.774 120.400 0.032 0.000 2.190 29 D HA -0.214 4.426 4.640 -0.000 0.000 0.200 29 D C 1.767 178.131 176.300 0.106 0.000 0.992 29 D CA 1.620 55.658 54.000 0.064 0.000 0.854 29 D CB -0.451 40.376 40.800 0.045 0.000 0.936 29 D HN 0.381 nan 8.370 nan 0.000 0.462 30 M N -0.092 119.553 119.600 0.074 0.000 2.067 30 M HA -0.113 4.367 4.480 -0.000 0.000 0.260 30 M C 1.892 178.434 176.300 0.403 0.000 1.069 30 M CA 1.603 57.000 55.300 0.161 0.000 1.117 30 M CB -0.778 31.811 32.600 -0.018 0.000 1.334 30 M HN -0.013 nan 8.290 nan 0.000 0.407 31 F N -0.664 119.413 119.950 0.212 0.000 2.367 31 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 31 F C 2.521 178.388 175.800 0.110 0.000 1.094 31 F CA 0.248 58.344 58.000 0.160 0.000 1.409 31 F CB -0.346 38.688 39.000 0.056 0.000 1.064 31 F HN 0.190 nan 8.300 nan 0.000 0.528 32 R N 0.675 121.345 120.500 0.283 0.000 2.211 32 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 32 R C -0.518 175.877 176.300 0.158 0.000 1.144 32 R CA 1.325 57.528 56.100 0.171 0.000 0.992 32 R CB -0.137 30.236 30.300 0.122 0.000 0.869 32 R HN 0.160 nan 8.270 nan 0.000 0.462 33 D N -0.465 120.064 120.400 0.215 0.000 2.400 33 D HA 0.058 4.697 4.640 -0.000 0.000 0.272 33 D C 0.136 176.636 176.300 0.333 0.000 1.220 33 D CA -0.205 53.911 54.000 0.194 0.000 0.897 33 D CB 1.202 42.082 40.800 0.132 0.000 1.134 33 D HN 0.356 nan 8.370 nan 0.000 0.507 34 R N 0.072 120.789 120.500 0.361 0.000 2.254 34 R HA 0.048 4.387 4.340 -0.000 0.000 0.195 34 R C 1.038 177.741 176.300 0.671 0.000 0.957 34 R CA 0.241 56.742 56.100 0.669 0.000 1.024 34 R CB 0.126 30.523 30.300 0.163 0.000 0.952 34 R HN -0.057 nan 8.270 nan 0.000 0.484 35 Q N 1.086 121.076 119.800 0.317 0.000 2.500 35 Q HA 0.051 4.391 4.340 -0.000 0.000 0.213 35 Q C 1.607 177.696 176.000 0.148 0.000 0.974 35 Q CA 1.163 57.101 55.803 0.225 0.000 0.918 35 Q CB 0.049 28.856 28.738 0.116 0.000 0.980 35 Q HN 0.516 nan 8.270 nan 0.000 0.505 36 A N -0.132 122.728 122.820 0.067 0.000 2.264 36 A HA 0.130 4.450 4.320 -0.000 0.000 0.207 36 A C 0.020 177.177 177.584 -0.713 0.000 1.196 36 A CA 0.419 52.264 52.037 -0.320 0.000 0.778 36 A CB -0.246 18.484 19.000 -0.450 0.000 0.779 36 A HN 0.183 nan 8.150 nan 0.000 0.483 37 F N -2.654 117.372 119.950 0.128 0.000 2.631 37 F HA 0.424 4.950 4.527 -0.001 0.000 0.308 37 F C 0.424 176.310 175.800 0.143 0.000 1.097 37 F CA -0.758 57.250 58.000 0.014 0.000 0.952 37 F CB 1.428 40.217 39.000 -0.353 0.000 1.307 37 F HN -0.134 nan 8.300 nan 0.000 0.450 38 S N 0.833 116.717 115.700 0.306 0.000 2.576 38 S HA 0.098 4.568 4.470 -0.000 0.000 0.276 38 S C 1.201 175.988 174.600 0.312 0.000 1.339 38 S CA -0.029 58.328 58.200 0.261 0.000 1.039 38 S CB 0.739 64.072 63.200 0.221 0.000 0.902 38 S HN 0.808 nan 8.310 nan 0.000 0.516 39 E N 3.076 123.413 120.200 0.229 0.000 2.070 39 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 39 E C 1.226 177.903 176.600 0.129 0.000 1.004 39 E CA 1.733 58.232 56.400 0.164 0.000 0.805 39 E CB -0.657 29.027 29.700 -0.027 0.000 0.744 39 E HN 0.830 nan 8.360 nan 0.000 0.451 40 H N 0.639 119.803 119.070 0.157 0.000 2.426 40 H HA -0.076 4.480 4.556 -0.001 0.000 0.298 40 H C 2.072 177.463 175.328 0.104 0.000 1.107 40 H CA 1.964 58.083 56.048 0.118 0.000 1.298 40 H CB -0.210 29.608 29.762 0.094 0.000 1.377 40 H HN 0.342 nan 8.280 nan 0.000 0.519 41 T N -0.377 114.300 114.554 0.206 0.000 2.698 41 T HA -0.162 4.188 4.350 -0.000 0.000 0.260 41 T C 1.887 176.595 174.700 0.014 0.000 1.044 41 T CA 0.990 63.124 62.100 0.058 0.000 1.149 41 T CB -0.619 68.237 68.868 -0.021 0.000 0.864 41 T HN 0.436 nan 8.240 nan 0.000 0.419 42 W N 2.086 123.394 121.300 0.013 0.000 2.290 42 W HA -0.200 4.460 4.660 -0.001 0.000 0.311 42 W C 2.590 179.099 176.519 -0.018 0.000 1.238 42 W CA 1.536 58.865 57.345 -0.027 0.000 1.255 42 W CB -0.138 29.319 29.460 -0.005 0.000 1.145 42 W HN 0.230 nan 8.180 nan 0.000 0.506 43 K N -0.287 120.267 120.400 0.256 0.000 1.977 43 K HA -0.274 4.046 4.320 -0.000 0.000 0.218 43 K C 1.998 178.672 176.600 0.123 0.000 1.051 43 K CA 2.076 58.457 56.287 0.157 0.000 0.953 43 K CB -0.560 32.016 32.500 0.127 0.000 0.727 43 K HN -0.033 nan 8.250 nan 0.000 0.445 44 M N 0.982 120.647 119.600 0.108 0.000 2.144 44 M HA -0.187 4.292 4.480 -0.000 0.000 0.260 44 M C 2.318 178.643 176.300 0.042 0.000 1.067 44 M CA 1.072 56.417 55.300 0.074 0.000 1.095 44 M CB -1.154 31.487 32.600 0.069 0.000 1.365 44 M HN 0.316 nan 8.290 nan 0.000 0.406 45 L N 0.951 122.192 121.223 0.030 0.000 1.990 45 L HA -0.193 4.147 4.340 -0.000 0.000 0.213 45 L C 2.174 179.091 176.870 0.078 0.000 1.072 45 L CA 1.904 56.751 54.840 0.010 0.000 0.755 45 L CB -1.068 40.960 42.059 -0.053 0.000 0.889 45 L HN 0.256 nan 8.230 nan 0.000 0.432 46 L N -1.038 120.261 121.223 0.127 0.000 1.976 46 L HA -0.207 4.132 4.340 -0.000 0.000 0.209 46 L C 2.709 179.613 176.870 0.057 0.000 1.071 46 L CA 1.643 56.546 54.840 0.106 0.000 0.746 46 L CB -1.306 40.811 42.059 0.097 0.000 0.890 46 L HN 0.417 nan 8.230 nan 0.000 0.432 47 S N -0.426 115.305 115.700 0.053 0.000 2.389 47 S HA -0.243 4.227 4.470 -0.000 0.000 0.231 47 S C 1.960 176.563 174.600 0.004 0.000 1.052 47 S CA 1.916 60.139 58.200 0.039 0.000 1.053 47 S CB -0.342 62.892 63.200 0.056 0.000 0.886 47 S HN 0.249 nan 8.310 nan 0.000 0.456 48 V N 0.463 120.353 119.914 -0.039 0.000 2.346 48 V HA -0.111 4.008 4.120 -0.000 0.000 0.244 48 V C 2.535 178.629 176.094 0.001 0.000 1.037 48 V CA 2.006 64.211 62.300 -0.159 0.000 1.029 48 V CB -0.791 30.888 31.823 -0.240 0.000 0.663 48 V HN 0.799 nan 8.190 nan 0.000 0.454 49 C N 0.207 119.553 119.300 0.076 0.000 2.391 49 C HA -0.209 4.250 4.460 -0.000 0.000 0.276 49 C C 2.771 177.800 174.990 0.066 0.000 1.217 49 C CA 1.577 60.697 59.018 0.171 0.000 1.766 49 C CB -1.458 26.373 27.740 0.152 0.000 2.046 49 C HN 0.544 nan 8.230 nan 0.000 0.475 50 R N 0.147 120.652 120.500 0.008 0.000 2.080 50 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 50 R C 2.561 178.885 176.300 0.040 0.000 1.137 50 R CA 1.807 57.893 56.100 -0.023 0.000 0.943 50 R CB -0.838 29.461 30.300 -0.002 0.000 0.846 50 R HN 0.517 nan 8.270 nan 0.000 0.431 51 S N 0.358 116.122 115.700 0.107 0.000 2.370 51 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 51 S C 1.555 176.294 174.600 0.233 0.000 1.033 51 S CA 1.209 59.543 58.200 0.223 0.000 1.011 51 S CB -0.332 63.048 63.200 0.300 0.000 0.852 51 S HN 0.546 nan 8.310 nan 0.000 0.457 52 W N 1.791 123.020 121.300 -0.118 0.000 2.329 52 W HA -0.250 4.409 4.660 -0.001 0.000 0.324 52 W C 2.434 178.933 176.519 -0.033 0.000 1.222 52 W CA 1.335 58.501 57.345 -0.298 0.000 1.270 52 W CB -0.900 28.487 29.460 -0.122 0.000 1.167 52 W HN 0.432 nan 8.180 nan 0.000 0.467 53 A N 1.245 123.989 122.820 -0.127 0.000 1.915 53 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 53 A C 2.060 179.511 177.584 -0.222 0.000 1.198 53 A CA 3.365 55.188 52.037 -0.358 0.000 0.647 53 A CB -1.571 17.133 19.000 -0.494 0.000 0.825 53 A HN 0.505 nan 8.150 nan 0.000 0.456 54 A N -1.613 121.158 122.820 -0.081 0.000 1.827 54 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 54 A C 1.952 179.538 177.584 0.004 0.000 1.212 54 A CA 1.754 53.780 52.037 -0.018 0.000 0.624 54 A CB -1.511 17.536 19.000 0.078 0.000 0.853 54 A HN 1.009 nan 8.150 nan 0.000 0.450 55 W N 0.133 121.397 121.300 -0.061 0.000 2.274 55 W HA -0.361 4.299 4.660 -0.001 0.000 0.314 55 W C 2.360 178.766 176.519 -0.189 0.000 1.254 55 W CA 2.318 59.624 57.345 -0.065 0.000 1.265 55 W CB -0.795 28.750 29.460 0.143 0.000 1.141 55 W HN 0.441 nan 8.180 nan 0.000 0.505 56 C N 0.320 119.615 119.300 -0.008 0.000 2.418 56 C HA -0.187 4.273 4.460 -0.000 0.000 0.280 56 C C 1.599 176.391 174.990 -0.330 0.000 1.223 56 C CA 1.352 60.208 59.018 -0.269 0.000 1.736 56 C CB -1.377 26.071 27.740 -0.488 0.000 2.056 56 C HN 0.082 nan 8.230 nan 0.000 0.459 57 K N 0.853 121.109 120.400 -0.240 0.000 2.751 57 K HA 0.287 4.607 4.320 -0.000 0.000 0.252 57 K C 0.081 176.556 176.600 -0.207 0.000 1.277 57 K CA 0.201 56.373 56.287 -0.193 0.000 1.226 57 K CB 0.117 32.534 32.500 -0.138 0.000 1.658 57 K HN 0.382 nan 8.250 nan 0.000 0.303 58 L N -1.329 119.717 121.223 -0.296 0.000 4.623 58 L HA 0.199 4.538 4.340 -0.000 0.000 0.468 58 L C -0.399 176.238 176.870 -0.387 0.000 0.911 58 L CA 0.739 55.404 54.840 -0.291 0.000 1.860 58 L CB 0.414 42.304 42.059 -0.282 0.000 2.029 58 L HN 0.234 nan 8.230 nan 0.000 0.620 59 N N 0.572 118.942 118.700 -0.550 0.000 2.171 59 N HA 0.189 4.929 4.740 -0.000 0.000 0.212 59 N C -0.431 174.853 175.510 -0.375 0.000 1.184 59 N CA 0.116 52.817 53.050 -0.582 0.000 0.888 59 N CB 0.481 38.294 38.487 -1.123 0.000 1.038 59 N HN 0.295 nan 8.380 nan 0.000 0.517 60 N N 2.216 120.735 118.700 -0.303 0.000 2.525 60 N HA -0.145 4.595 4.740 -0.000 0.000 0.283 60 N C -1.272 174.160 175.510 -0.131 0.000 1.259 60 N CA 0.814 53.757 53.050 -0.178 0.000 0.689 60 N CB -0.253 38.159 38.487 -0.125 0.000 0.899 60 N HN 0.342 nan 8.380 nan 0.000 0.541 61 R N 0.867 121.296 120.500 -0.118 0.000 2.626 61 R HA 0.337 4.677 4.340 -0.000 0.000 0.274 61 R C -0.496 175.805 176.300 0.001 0.000 1.031 61 R CA -0.975 55.107 56.100 -0.031 0.000 0.898 61 R CB 0.648 30.963 30.300 0.025 0.000 1.222 61 R HN 0.010 nan 8.270 nan 0.000 0.455 62 K N 2.373 122.805 120.400 0.052 0.000 2.447 62 K HA 0.019 4.339 4.320 -0.000 0.000 0.281 62 K C 1.131 177.810 176.600 0.133 0.000 1.031 62 K CA -0.122 56.218 56.287 0.087 0.000 1.019 62 K CB 0.442 32.972 32.500 0.051 0.000 0.918 62 K HN 0.722 nan 8.250 nan 0.000 0.476 63 W N 4.173 125.468 121.300 -0.009 0.000 2.523 63 W HA 0.101 4.761 4.660 -0.000 0.000 0.278 63 W C -0.525 176.301 176.519 0.513 0.000 1.236 63 W CA 0.099 57.439 57.345 -0.009 0.000 1.306 63 W CB -0.036 29.304 29.460 -0.201 0.000 1.101 63 W HN 0.397 nan 8.180 nan 0.000 0.577 64 F N 2.922 122.377 119.950 -0.825 0.000 2.623 64 F HA 0.534 5.061 4.527 -0.000 0.000 0.323 64 F C -2.901 172.566 175.800 -0.555 0.000 1.158 64 F CA -2.439 55.020 58.000 -0.901 0.000 1.030 64 F CB 0.620 38.430 39.000 -1.984 0.000 1.280 64 F HN -0.360 nan 8.300 nan 0.000 0.474 65 P HA 0.477 nan 4.420 nan 0.000 0.276 65 P C -1.081 176.106 177.300 -0.189 0.000 1.230 65 P CA -0.361 62.202 63.100 -0.896 0.000 0.776 65 P CB 1.233 32.444 31.700 -0.815 0.000 0.888 66 A N 2.864 125.777 122.820 0.155 0.000 2.409 66 A HA 0.162 4.482 4.320 -0.000 0.000 0.267 66 A C 0.426 178.136 177.584 0.211 0.000 1.127 66 A CA -0.414 51.841 52.037 0.364 0.000 0.795 66 A CB -0.073 19.279 19.000 0.586 0.000 1.061 66 A HN 0.479 nan 8.150 nan 0.000 0.502 67 E N 4.015 124.333 120.200 0.196 0.000 2.373 67 E HA 0.084 4.434 4.350 -0.000 0.000 0.267 67 E C -1.388 175.288 176.600 0.128 0.000 1.032 67 E CA -1.581 54.894 56.400 0.124 0.000 0.889 67 E CB 0.674 30.443 29.700 0.115 0.000 0.984 67 E HN 0.500 nan 8.360 nan 0.000 0.425 68 P HA -0.201 nan 4.420 nan 0.000 0.218 68 P C 1.014 178.358 177.300 0.074 0.000 1.146 68 P CA 1.154 64.276 63.100 0.038 0.000 0.813 68 P CB 0.577 32.283 31.700 0.011 0.000 0.778 69 E N 0.629 120.891 120.200 0.103 0.000 2.072 69 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 69 E C 1.640 178.357 176.600 0.194 0.000 0.985 69 E CA 1.411 57.886 56.400 0.124 0.000 0.801 69 E CB -0.777 28.991 29.700 0.114 0.000 0.750 69 E HN 0.128 nan 8.360 nan 0.000 0.452 70 D N -0.642 119.923 120.400 0.274 0.000 2.097 70 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 70 D C 2.060 178.610 176.300 0.417 0.000 0.984 70 D CA 1.179 55.443 54.000 0.441 0.000 0.826 70 D CB -0.375 40.763 40.800 0.562 0.000 0.973 70 D HN 0.087 nan 8.370 nan 0.000 0.460 71 V N 1.332 121.432 119.914 0.310 0.000 2.282 71 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 71 V C 2.525 178.663 176.094 0.074 0.000 1.057 71 V CA 2.019 64.376 62.300 0.094 0.000 1.032 71 V CB -0.581 31.183 31.823 -0.098 0.000 0.645 71 V HN 0.114 nan 8.190 nan 0.000 0.447 72 R N 1.110 121.652 120.500 0.071 0.000 2.133 72 R HA -0.251 4.089 4.340 -0.000 0.000 0.245 72 R C 1.776 178.115 176.300 0.064 0.000 1.137 72 R CA 2.733 58.861 56.100 0.048 0.000 0.947 72 R CB -0.934 29.404 30.300 0.064 0.000 0.865 72 R HN 0.576 nan 8.270 nan 0.000 0.437 73 D N -0.923 119.560 120.400 0.138 0.000 2.078 73 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 73 D C 1.588 177.904 176.300 0.027 0.000 0.990 73 D CA 1.758 55.870 54.000 0.186 0.000 0.827 73 D CB -0.525 40.529 40.800 0.422 0.000 0.975 73 D HN 0.275 nan 8.370 nan 0.000 0.451 74 Y N 1.479 121.519 120.300 -0.433 0.000 2.030 74 Y HA -0.293 4.257 4.550 -0.001 0.000 0.272 74 Y C 1.956 177.706 175.900 -0.250 0.000 1.185 74 Y CA 1.500 59.160 58.100 -0.732 0.000 1.120 74 Y CB -0.828 37.397 38.460 -0.392 0.000 0.955 74 Y HN -0.011 nan 8.280 nan 0.000 0.495 75 L N -0.497 120.522 121.223 -0.339 0.000 2.013 75 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 75 L C 2.705 179.425 176.870 -0.252 0.000 1.073 75 L CA 1.598 56.208 54.840 -0.383 0.000 0.753 75 L CB -0.841 41.094 42.059 -0.207 0.000 0.890 75 L HN 0.298 nan 8.230 nan 0.000 0.432 76 L N -1.275 119.886 121.223 -0.102 0.000 2.189 76 L HA -0.281 4.059 4.340 -0.000 0.000 0.214 76 L C 2.599 179.486 176.870 0.029 0.000 1.097 76 L CA 1.173 56.002 54.840 -0.019 0.000 0.764 76 L CB -0.408 41.683 42.059 0.054 0.000 0.900 76 L HN 0.354 nan 8.230 nan 0.000 0.436 77 Y N -0.193 120.040 120.300 -0.112 0.000 2.206 77 Y HA -0.153 4.397 4.550 -0.000 0.000 0.292 77 Y C 2.224 178.061 175.900 -0.105 0.000 1.123 77 Y CA 0.984 59.063 58.100 -0.035 0.000 1.142 77 Y CB -0.274 38.219 38.460 0.056 0.000 1.006 77 Y HN -0.093 nan 8.280 nan 0.000 0.518 78 L N 1.256 122.084 121.223 -0.658 0.000 2.129 78 L HA -0.284 4.055 4.340 -0.000 0.000 0.212 78 L C 2.497 179.116 176.870 -0.418 0.000 1.087 78 L CA 2.359 56.774 54.840 -0.709 0.000 0.757 78 L CB -1.689 39.969 42.059 -0.669 0.000 0.896 78 L HN 0.495 nan 8.230 nan 0.000 0.434 79 Q N -0.082 119.554 119.800 -0.273 0.000 2.046 79 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 79 Q C 2.284 178.222 176.000 -0.103 0.000 0.975 79 Q CA 1.911 57.618 55.803 -0.161 0.000 0.836 79 Q CB 0.001 28.676 28.738 -0.105 0.000 0.896 79 Q HN 0.411 nan 8.270 nan 0.000 0.428 80 A N 0.983 123.776 122.820 -0.045 0.000 1.940 80 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 80 A C 2.121 179.709 177.584 0.008 0.000 1.176 80 A CA 1.561 53.618 52.037 0.032 0.000 0.631 80 A CB -0.594 18.499 19.000 0.155 0.000 0.814 80 A HN 0.418 nan 8.150 nan 0.000 0.446 81 R N -1.563 118.887 120.500 -0.084 0.000 2.189 81 R HA 0.019 4.358 4.340 -0.000 0.000 0.223 81 R C 1.341 177.595 176.300 -0.076 0.000 1.092 81 R CA 0.961 57.009 56.100 -0.087 0.000 0.989 81 R CB -0.192 29.957 30.300 -0.252 0.000 0.876 81 R HN 0.781 nan 8.270 nan 0.000 0.457 82 G N -0.416 108.326 108.800 -0.097 0.000 2.159 82 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.227 82 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.227 82 G C 0.003 174.844 174.900 -0.099 0.000 0.986 82 G CA -0.215 44.840 45.100 -0.076 0.000 0.651 82 G HN 0.152 nan 8.290 nan 0.000 0.523 83 L N 0.942 122.074 121.223 -0.152 0.000 2.506 83 L HA 0.448 4.787 4.340 -0.000 0.000 0.281 83 L C 1.425 178.209 176.870 -0.142 0.000 1.228 83 L CA 0.223 54.962 54.840 -0.168 0.000 0.850 83 L CB 0.497 42.395 42.059 -0.269 0.000 1.110 83 L HN 0.414 nan 8.230 nan 0.000 0.496 84 A N 2.795 125.546 122.820 -0.115 0.000 2.407 84 A HA 0.267 4.587 4.320 -0.000 0.000 0.248 84 A C 1.225 178.744 177.584 -0.108 0.000 1.082 84 A CA -0.567 51.416 52.037 -0.089 0.000 0.785 84 A CB 0.685 19.650 19.000 -0.058 0.000 1.020 84 A HN 0.624 nan 8.150 nan 0.000 0.489 85 V N 2.403 122.263 119.914 -0.089 0.000 2.317 85 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 85 V C 2.627 178.669 176.094 -0.087 0.000 1.065 85 V CA 2.332 64.578 62.300 -0.091 0.000 1.049 85 V CB -0.733 31.048 31.823 -0.069 0.000 0.651 85 V HN 0.925 nan 8.190 nan 0.000 0.450 86 K N 0.125 120.485 120.400 -0.068 0.000 2.103 86 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 86 K C 2.254 178.816 176.600 -0.064 0.000 1.048 86 K CA 2.016 58.271 56.287 -0.052 0.000 0.930 86 K CB -0.751 31.730 32.500 -0.032 0.000 0.716 86 K HN 0.560 nan 8.250 nan 0.000 0.444 87 T N 1.588 116.086 114.554 -0.094 0.000 2.777 87 T HA -0.008 4.341 4.350 -0.000 0.000 0.266 87 T C 1.961 176.526 174.700 -0.225 0.000 1.040 87 T CA 1.107 63.125 62.100 -0.136 0.000 1.141 87 T CB -0.052 68.709 68.868 -0.177 0.000 0.868 87 T HN 0.167 nan 8.240 nan 0.000 0.444 88 I N 1.104 121.527 120.570 -0.245 0.000 2.286 88 I HA -0.181 3.988 4.170 -0.000 0.000 0.248 88 I C 2.758 178.794 176.117 -0.136 0.000 1.115 88 I CA 1.148 62.286 61.300 -0.270 0.000 1.392 88 I CB -0.440 37.417 38.000 -0.238 0.000 1.065 88 I HN 0.205 nan 8.210 nan 0.000 0.418 89 Q N 1.325 121.069 119.800 -0.094 0.000 2.124 89 Q HA -0.277 4.063 4.340 -0.000 0.000 0.202 89 Q C 2.064 178.054 176.000 -0.017 0.000 0.977 89 Q CA 1.875 57.645 55.803 -0.055 0.000 0.850 89 Q CB -0.276 28.433 28.738 -0.049 0.000 0.901 89 Q HN 0.451 nan 8.270 nan 0.000 0.429 90 Q N -0.862 118.941 119.800 0.005 0.000 2.084 90 Q HA -0.176 4.163 4.340 -0.000 0.000 0.202 90 Q C 1.697 177.780 176.000 0.138 0.000 0.978 90 Q CA 2.015 57.856 55.803 0.062 0.000 0.844 90 Q CB -0.316 28.473 28.738 0.086 0.000 0.898 90 Q HN 0.727 nan 8.270 nan 0.000 0.426 91 H N -0.445 118.605 119.070 -0.033 0.000 2.261 91 H HA -0.101 4.455 4.556 -0.001 0.000 0.301 91 H C 2.162 177.473 175.328 -0.029 0.000 1.067 91 H CA 1.185 57.234 56.048 0.002 0.000 1.297 91 H CB -0.120 29.645 29.762 0.004 0.000 1.377 91 H HN 0.335 nan 8.280 nan 0.000 0.492 92 L N 0.675 121.938 121.223 0.067 0.000 1.990 92 L HA -0.159 4.181 4.340 -0.000 0.000 0.213 92 L C 2.624 179.455 176.870 -0.066 0.000 1.072 92 L CA 1.830 56.644 54.840 -0.044 0.000 0.755 92 L CB -0.782 41.233 42.059 -0.073 0.000 0.889 92 L HN 0.305 nan 8.230 nan 0.000 0.432 93 G N -1.264 107.514 108.800 -0.037 0.000 2.469 93 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 93 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 93 G C 1.442 176.314 174.900 -0.047 0.000 1.136 93 G CA 0.610 45.685 45.100 -0.042 0.000 0.759 93 G HN 0.432 nan 8.290 nan 0.000 0.562 94 Q N -0.330 119.451 119.800 -0.032 0.000 2.119 94 Q HA 0.042 4.382 4.340 -0.000 0.000 0.201 94 Q C 2.767 178.741 176.000 -0.043 0.000 0.972 94 Q CA 0.434 56.211 55.803 -0.044 0.000 0.847 94 Q CB -0.377 28.342 28.738 -0.032 0.000 0.903 94 Q HN 0.341 nan 8.270 nan 0.000 0.433 95 L N 1.579 122.754 121.223 -0.080 0.000 2.012 95 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 95 L C 1.943 178.770 176.870 -0.073 0.000 1.073 95 L CA 1.532 56.305 54.840 -0.112 0.000 0.748 95 L CB -1.651 40.207 42.059 -0.334 0.000 0.891 95 L HN 0.305 nan 8.230 nan 0.000 0.431 96 N N -0.198 118.416 118.700 -0.143 0.000 2.018 96 N HA -0.273 4.467 4.740 -0.000 0.000 0.196 96 N C 1.879 177.395 175.510 0.010 0.000 1.043 96 N CA 1.586 54.571 53.050 -0.108 0.000 0.856 96 N CB -0.399 38.030 38.487 -0.097 0.000 1.042 96 N HN 0.342 nan 8.380 nan 0.000 0.423 97 M N 0.635 120.226 119.600 -0.015 0.000 2.260 97 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 97 M C 1.945 178.251 176.300 0.010 0.000 1.066 97 M CA 1.255 56.538 55.300 -0.027 0.000 1.082 97 M CB 0.020 32.541 32.600 -0.132 0.000 1.388 97 M HN 0.090 nan 8.290 nan 0.000 0.419 98 L N -0.282 120.993 121.223 0.087 0.000 2.072 98 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 98 L C 1.948 178.942 176.870 0.206 0.000 1.079 98 L CA 1.905 56.828 54.840 0.138 0.000 0.752 98 L CB -0.612 41.572 42.059 0.209 0.000 0.906 98 L HN 0.291 nan 8.230 nan 0.000 0.436 99 H N -1.045 118.068 119.070 0.072 0.000 2.343 99 H HA -0.008 4.548 4.556 -0.001 0.000 0.303 99 H C 2.291 177.642 175.328 0.038 0.000 1.068 99 H CA 1.676 57.768 56.048 0.074 0.000 1.359 99 H CB -0.216 29.550 29.762 0.007 0.000 1.402 99 H HN 0.218 nan 8.280 nan 0.000 0.515 100 R N 0.782 121.376 120.500 0.156 0.000 2.083 100 R HA -0.108 4.231 4.340 -0.000 0.000 0.237 100 R C 1.186 177.531 176.300 0.076 0.000 1.137 100 R CA 1.347 57.499 56.100 0.086 0.000 0.951 100 R CB 0.077 30.413 30.300 0.059 0.000 0.851 100 R HN 0.027 nan 8.270 nan 0.000 0.434 101 R N -0.003 120.544 120.500 0.079 0.000 2.340 101 R HA 0.032 4.372 4.340 -0.000 0.000 0.215 101 R C 0.878 177.208 176.300 0.050 0.000 1.017 101 R CA 0.829 56.974 56.100 0.074 0.000 1.111 101 R CB 0.258 30.609 30.300 0.085 0.000 1.049 101 R HN 0.397 nan 8.270 nan 0.000 0.490 102 S N -3.182 112.553 115.700 0.058 0.000 2.787 102 S HA 0.233 4.703 4.470 -0.000 0.000 0.255 102 S C 1.094 175.717 174.600 0.038 0.000 1.051 102 S CA 0.077 58.309 58.200 0.053 0.000 1.124 102 S CB 0.848 64.124 63.200 0.128 0.000 1.104 102 S HN 0.272 nan 8.310 nan 0.000 0.623 103 G N 1.216 110.038 108.800 0.036 0.000 2.147 103 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.244 103 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.244 103 G C -0.241 174.663 174.900 0.007 0.000 1.005 103 G CA 0.514 45.625 45.100 0.019 0.000 0.713 103 G HN 0.577 nan 8.290 nan 0.000 0.515 104 L N 0.633 121.867 121.223 0.019 0.000 2.303 104 L HA 0.616 4.956 4.340 -0.000 0.000 0.266 104 L C -1.764 175.139 176.870 0.055 0.000 1.011 104 L CA -2.644 52.199 54.840 0.006 0.000 0.818 104 L CB 2.094 44.112 42.059 -0.068 0.000 1.326 104 L HN -0.086 nan 8.230 nan 0.000 0.435 105 P HA 0.099 nan 4.420 nan 0.000 0.275 105 P C -1.193 176.121 177.300 0.024 0.000 1.276 105 P CA -0.430 62.684 63.100 0.024 0.000 0.782 105 P CB 0.224 31.925 31.700 0.002 0.000 0.851 106 R N 5.750 126.243 120.500 -0.012 0.000 2.570 106 R HA 0.116 4.456 4.340 -0.000 0.000 0.277 106 R C -1.592 174.606 176.300 -0.170 0.000 1.039 106 R CA -1.333 54.694 56.100 -0.122 0.000 1.065 106 R CB -0.519 29.731 30.300 -0.084 0.000 0.964 106 R HN 0.311 nan 8.270 nan 0.000 0.428 107 P HA -0.166 nan 4.420 nan 0.000 0.218 107 P C 0.627 177.844 177.300 -0.138 0.000 1.146 107 P CA 1.206 64.180 63.100 -0.210 0.000 0.813 107 P CB 0.067 31.589 31.700 -0.296 0.000 0.778 108 S N -0.072 115.546 115.700 -0.136 0.000 2.469 108 S HA -0.112 4.357 4.470 -0.000 0.000 0.238 108 S C 1.386 175.946 174.600 -0.066 0.000 0.998 108 S CA 1.217 59.361 58.200 -0.092 0.000 0.957 108 S CB -0.773 62.377 63.200 -0.083 0.000 0.764 108 S HN 0.215 nan 8.310 nan 0.000 0.514 109 D N 1.555 121.917 120.400 -0.064 0.000 2.317 109 D HA 0.029 4.669 4.640 -0.000 0.000 0.211 109 D C 1.023 177.302 176.300 -0.035 0.000 0.966 109 D CA 0.316 54.290 54.000 -0.043 0.000 0.876 109 D CB -0.055 40.723 40.800 -0.037 0.000 0.927 109 D HN 0.463 nan 8.370 nan 0.000 0.519 110 S N -0.085 115.591 115.700 -0.039 0.000 2.585 110 S HA 0.151 4.620 4.470 -0.000 0.000 0.277 110 S C 1.036 175.623 174.600 -0.022 0.000 1.241 110 S CA -0.762 57.422 58.200 -0.026 0.000 1.041 110 S CB 2.139 65.325 63.200 -0.022 0.000 0.987 110 S HN -0.122 nan 8.310 nan 0.000 0.512 111 N N 2.895 121.587 118.700 -0.014 0.000 2.036 111 N HA -0.181 4.559 4.740 -0.000 0.000 0.195 111 N C 1.942 177.447 175.510 -0.009 0.000 1.037 111 N CA 2.305 55.349 53.050 -0.011 0.000 0.855 111 N CB -0.894 37.590 38.487 -0.006 0.000 1.033 111 N HN 0.847 nan 8.380 nan 0.000 0.423 112 A N 0.090 122.909 122.820 -0.003 0.000 1.859 112 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 112 A C 2.495 180.076 177.584 -0.005 0.000 1.209 112 A CA 2.513 54.552 52.037 0.004 0.000 0.639 112 A CB -1.304 17.706 19.000 0.016 0.000 0.835 112 A HN 0.193 nan 8.150 nan 0.000 0.450 113 V N 0.902 120.807 119.914 -0.016 0.000 2.261 113 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 113 V C 2.920 178.992 176.094 -0.037 0.000 1.047 113 V CA 2.546 64.827 62.300 -0.031 0.000 1.015 113 V CB -1.212 30.579 31.823 -0.053 0.000 0.642 113 V HN 0.840 nan 8.190 nan 0.000 0.446 114 S N -0.522 115.156 115.700 -0.036 0.000 2.469 114 S HA -0.076 4.393 4.470 -0.000 0.000 0.238 114 S C 1.842 176.425 174.600 -0.028 0.000 0.998 114 S CA 1.279 59.458 58.200 -0.035 0.000 0.957 114 S CB -0.505 62.676 63.200 -0.032 0.000 0.764 114 S HN 0.520 nan 8.310 nan 0.000 0.514 115 L N 0.869 122.079 121.223 -0.022 0.000 2.375 115 L HA 0.095 4.435 4.340 -0.000 0.000 0.215 115 L C 2.134 178.993 176.870 -0.018 0.000 1.108 115 L CA 0.303 55.133 54.840 -0.017 0.000 0.830 115 L CB -0.018 42.035 42.059 -0.009 0.000 0.959 115 L HN 0.272 nan 8.230 nan 0.000 0.457 116 V N -1.785 118.116 119.914 -0.021 0.000 2.379 116 V HA -0.210 3.909 4.120 -0.000 0.000 0.243 116 V C 2.479 178.552 176.094 -0.036 0.000 1.035 116 V CA 0.971 63.257 62.300 -0.024 0.000 1.035 116 V CB -0.523 31.285 31.823 -0.025 0.000 0.673 116 V HN 0.287 nan 8.190 nan 0.000 0.457 117 M N 0.279 119.852 119.600 -0.045 0.000 2.149 117 M HA -0.187 4.292 4.480 -0.000 0.000 0.261 117 M C 2.403 178.676 176.300 -0.044 0.000 1.064 117 M CA 1.832 57.100 55.300 -0.053 0.000 1.102 117 M CB -1.074 31.492 32.600 -0.057 0.000 1.369 117 M HN 0.328 nan 8.290 nan 0.000 0.408 118 R N 0.157 120.635 120.500 -0.036 0.000 2.115 118 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 118 R C 2.355 178.638 176.300 -0.028 0.000 1.111 118 R CA 1.346 57.428 56.100 -0.030 0.000 0.976 118 R CB -0.065 30.220 30.300 -0.025 0.000 0.870 118 R HN 0.295 nan 8.270 nan 0.000 0.445 119 R N 0.458 120.942 120.500 -0.026 0.000 2.057 119 R HA -0.048 4.291 4.340 -0.000 0.000 0.229 119 R C 2.153 178.437 176.300 -0.027 0.000 1.136 119 R CA 1.537 57.624 56.100 -0.022 0.000 0.952 119 R CB -0.271 30.020 30.300 -0.016 0.000 0.848 119 R HN 0.201 nan 8.270 nan 0.000 0.430 120 I N 0.543 121.091 120.570 -0.036 0.000 2.099 120 I HA -0.311 3.858 4.170 -0.000 0.000 0.239 120 I C 2.832 178.921 176.117 -0.046 0.000 1.066 120 I CA 1.599 62.871 61.300 -0.046 0.000 1.324 120 I CB -0.532 37.429 38.000 -0.065 0.000 1.037 120 I HN 0.274 nan 8.210 nan 0.000 0.401 121 R N 1.460 121.931 120.500 -0.048 0.000 2.115 121 R HA -0.279 4.060 4.340 -0.000 0.000 0.239 121 R C 2.437 178.715 176.300 -0.037 0.000 1.133 121 R CA 2.363 58.436 56.100 -0.045 0.000 0.935 121 R CB -0.289 29.985 30.300 -0.043 0.000 0.853 121 R HN 0.247 nan 8.270 nan 0.000 0.433 122 K N 0.375 120.756 120.400 -0.031 0.000 2.032 122 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 122 K C 1.994 178.579 176.600 -0.024 0.000 1.048 122 K CA 2.057 58.328 56.287 -0.026 0.000 0.927 122 K CB -0.145 32.341 32.500 -0.022 0.000 0.712 122 K HN 0.271 nan 8.250 nan 0.000 0.441 123 E N 0.130 120.316 120.200 -0.025 0.000 2.097 123 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 123 E C 1.595 178.180 176.600 -0.025 0.000 1.000 123 E CA 1.873 58.260 56.400 -0.022 0.000 0.804 123 E CB 0.053 29.740 29.700 -0.022 0.000 0.740 123 E HN 0.383 nan 8.360 nan 0.000 0.454 124 N N -0.696 117.985 118.700 -0.032 0.000 2.333 124 N HA -0.092 4.648 4.740 -0.000 0.000 0.178 124 N C 1.569 177.061 175.510 -0.030 0.000 1.018 124 N CA 0.514 53.544 53.050 -0.034 0.000 0.882 124 N CB 0.040 38.500 38.487 -0.045 0.000 0.984 124 N HN -0.019 nan 8.380 nan 0.000 0.434 125 V N 0.869 120.765 119.914 -0.030 0.000 2.407 125 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 125 V C 1.103 177.183 176.094 -0.023 0.000 1.055 125 V CA 1.893 64.176 62.300 -0.027 0.000 1.049 125 V CB -0.285 31.521 31.823 -0.028 0.000 0.662 125 V HN 0.200 nan 8.190 nan 0.000 0.455 126 D N 0.140 120.527 120.400 -0.021 0.000 2.183 126 D HA 0.001 4.640 4.640 -0.000 0.000 0.203 126 D C 2.132 178.422 176.300 -0.016 0.000 0.969 126 D CA 1.367 55.356 54.000 -0.017 0.000 0.842 126 D CB -0.257 40.534 40.800 -0.015 0.000 0.957 126 D HN 0.515 nan 8.370 nan 0.000 0.484 127 A N -0.425 122.384 122.820 -0.017 0.000 2.125 127 A HA 0.244 4.564 4.320 -0.000 0.000 0.219 127 A C 1.831 179.406 177.584 -0.016 0.000 1.156 127 A CA 1.722 53.749 52.037 -0.015 0.000 0.671 127 A CB -0.261 18.729 19.000 -0.017 0.000 0.794 127 A HN 0.326 nan 8.150 nan 0.000 0.459 128 G N -1.303 107.486 108.800 -0.018 0.000 2.175 128 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.182 128 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.182 128 G C -0.073 174.815 174.900 -0.019 0.000 1.003 128 G CA 0.199 45.289 45.100 -0.017 0.000 0.666 128 G HN 0.610 nan 8.290 nan 0.000 0.506 129 E N 0.794 120.980 120.200 -0.023 0.000 2.383 129 E HA 0.274 4.624 4.350 -0.000 0.000 0.257 129 E C 0.502 177.088 176.600 -0.024 0.000 1.079 129 E CA -0.101 56.285 56.400 -0.025 0.000 0.934 129 E CB 0.190 29.871 29.700 -0.032 0.000 0.978 129 E HN 0.432 nan 8.360 nan 0.000 0.462 130 R N 3.240 123.728 120.500 -0.020 0.000 2.437 130 R HA 0.459 4.799 4.340 -0.000 0.000 0.310 130 R C -1.128 175.161 176.300 -0.017 0.000 0.955 130 R CA -0.556 55.532 56.100 -0.021 0.000 0.851 130 R CB 1.432 31.720 30.300 -0.020 0.000 1.161 130 R HN 0.485 nan 8.270 nan 0.000 0.446 131 A N 5.158 127.965 122.820 -0.022 0.000 2.440 131 A HA 0.266 4.586 4.320 -0.000 0.000 0.251 131 A C -0.304 177.262 177.584 -0.030 0.000 1.089 131 A CA -0.337 51.690 52.037 -0.018 0.000 0.779 131 A CB 0.343 19.328 19.000 -0.024 0.000 1.022 131 A HN 0.799 nan 8.150 nan 0.000 0.492 132 K N 1.580 121.965 120.400 -0.025 0.000 2.303 132 K HA 0.689 5.009 4.320 -0.000 0.000 0.233 132 K C -0.691 175.765 176.600 -0.240 0.000 1.046 132 K CA -0.663 55.566 56.287 -0.097 0.000 0.895 132 K CB 0.936 33.410 32.500 -0.044 0.000 1.220 132 K HN 0.856 nan 8.250 nan 0.000 0.470 133 Q N -1.012 118.492 119.800 -0.493 0.000 2.553 133 Q HA 0.654 4.993 4.340 -0.000 0.000 0.293 133 Q C -0.955 174.334 176.000 -1.185 0.000 1.038 133 Q CA -1.271 54.108 55.803 -0.708 0.000 0.777 133 Q CB 1.266 29.846 28.738 -0.264 0.000 1.487 133 Q HN 0.702 nan 8.270 nan 0.000 0.426 134 A N 0.614 122.893 122.820 -0.902 0.000 2.567 134 A HA 0.248 4.568 4.320 -0.000 0.000 0.236 134 A C -0.454 176.988 177.584 -0.236 0.000 1.088 134 A CA -0.152 51.636 52.037 -0.414 0.000 0.776 134 A CB -0.040 18.900 19.000 -0.099 0.000 1.033 134 A HN 0.584 nan 8.150 nan 0.000 0.513 135 L N 1.146 122.373 121.223 0.006 0.000 2.292 135 L HA 0.568 4.908 4.340 -0.000 0.000 0.284 135 L C 0.700 177.667 176.870 0.163 0.000 1.065 135 L CA 0.138 55.016 54.840 0.064 0.000 0.806 135 L CB 0.871 42.978 42.059 0.079 0.000 1.175 135 L HN 0.805 nan 8.230 nan 0.000 0.431 136 A N 6.145 129.043 122.820 0.130 0.000 2.489 136 A HA 0.074 4.393 4.320 -0.000 0.000 0.289 136 A C -0.119 177.660 177.584 0.324 0.000 1.216 136 A CA -0.069 52.062 52.037 0.156 0.000 0.883 136 A CB -1.185 17.877 19.000 0.103 0.000 1.110 136 A HN 0.728 nan 8.150 nan 0.000 0.523 137 F N 3.712 123.647 119.950 -0.024 0.000 2.515 137 F HA 0.231 4.758 4.527 -0.001 0.000 0.353 137 F C 0.545 176.345 175.800 0.000 0.000 1.213 137 F CA -0.668 57.167 58.000 -0.275 0.000 1.194 137 F CB 0.067 38.680 39.000 -0.645 0.000 1.488 137 F HN 0.735 nan 8.300 nan 0.000 0.619 138 E N 2.636 123.114 120.200 0.462 0.000 3.655 138 E HA 0.118 4.468 4.350 -0.000 0.000 0.280 138 E C 1.068 177.898 176.600 0.383 0.000 1.425 138 E CA -0.685 55.968 56.400 0.422 0.000 1.341 138 E CB 0.555 30.421 29.700 0.277 0.000 1.349 138 E HN 0.566 nan 8.360 nan 0.000 0.775 139 R N 0.446 121.116 120.500 0.283 0.000 2.061 139 R HA -0.133 4.206 4.340 -0.000 0.000 0.230 139 R C 2.273 178.645 176.300 0.120 0.000 1.140 139 R CA 2.607 58.776 56.100 0.115 0.000 0.940 139 R CB -1.141 29.274 30.300 0.192 0.000 0.839 139 R HN 0.701 nan 8.270 nan 0.000 0.429 140 T N -1.475 113.160 114.554 0.135 0.000 2.869 140 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 140 T C 0.975 175.738 174.700 0.106 0.000 1.082 140 T CA 1.738 63.903 62.100 0.109 0.000 1.123 140 T CB -0.394 68.544 68.868 0.117 0.000 0.856 140 T HN 0.295 nan 8.240 nan 0.000 0.499 141 D N -0.340 120.136 120.400 0.128 0.000 2.346 141 D HA 0.136 4.776 4.640 -0.000 0.000 0.206 141 D C 1.239 177.511 176.300 -0.047 0.000 1.001 141 D CA 0.157 54.179 54.000 0.036 0.000 0.871 141 D CB -0.272 40.504 40.800 -0.042 0.000 0.943 141 D HN 0.481 nan 8.370 nan 0.000 0.518 142 F N 1.683 121.619 119.950 -0.024 0.000 2.664 142 F HA 0.034 4.561 4.527 -0.000 0.000 0.296 142 F C 1.232 177.010 175.800 -0.036 0.000 1.125 142 F CA 0.565 58.583 58.000 0.030 0.000 1.444 142 F CB 0.331 39.211 39.000 -0.202 0.000 1.114 142 F HN -0.283 nan 8.300 nan 0.000 0.576 143 D N -0.137 120.195 120.400 -0.115 0.000 2.154 143 D HA -0.142 4.497 4.640 -0.000 0.000 0.211 143 D C 2.165 178.376 176.300 -0.148 0.000 0.977 143 D CA 1.226 55.119 54.000 -0.178 0.000 0.869 143 D CB -0.772 39.993 40.800 -0.058 0.000 1.022 143 D HN 0.319 nan 8.370 nan 0.000 0.461 144 Q N 0.821 120.581 119.800 -0.066 0.000 2.012 144 Q HA -0.208 4.132 4.340 -0.000 0.000 0.211 144 Q C 2.112 178.066 176.000 -0.077 0.000 1.009 144 Q CA 2.091 57.864 55.803 -0.051 0.000 0.866 144 Q CB -0.315 28.421 28.738 -0.002 0.000 0.945 144 Q HN 0.061 nan 8.270 nan 0.000 0.414 145 V N 1.510 121.382 119.914 -0.069 0.000 2.380 145 V HA -0.342 3.777 4.120 -0.000 0.000 0.251 145 V C 2.585 178.610 176.094 -0.117 0.000 1.063 145 V CA 2.380 64.643 62.300 -0.061 0.000 1.055 145 V CB -0.965 30.834 31.823 -0.040 0.000 0.657 145 V HN 0.488 nan 8.190 nan 0.000 0.455 146 R N 1.384 121.742 120.500 -0.236 0.000 2.092 146 R HA -0.199 4.141 4.340 -0.000 0.000 0.226 146 R C 2.551 178.752 176.300 -0.165 0.000 1.140 146 R CA 2.581 58.502 56.100 -0.299 0.000 0.910 146 R CB -1.033 28.944 30.300 -0.538 0.000 0.822 146 R HN 0.557 nan 8.270 nan 0.000 0.433 147 S N 1.258 116.873 115.700 -0.142 0.000 2.423 147 S HA -0.150 4.319 4.470 -0.000 0.000 0.238 147 S C 1.888 176.449 174.600 -0.065 0.000 1.028 147 S CA 1.647 59.794 58.200 -0.088 0.000 1.000 147 S CB -0.657 62.500 63.200 -0.072 0.000 0.797 147 S HN 0.491 nan 8.310 nan 0.000 0.487 148 L N -0.572 120.611 121.223 -0.066 0.000 2.627 148 L HA 0.357 4.697 4.340 -0.000 0.000 0.232 148 L C 1.419 178.268 176.870 -0.036 0.000 1.150 148 L CA 0.267 55.078 54.840 -0.049 0.000 0.917 148 L CB -0.681 41.347 42.059 -0.053 0.000 1.104 148 L HN 0.392 nan 8.230 nan 0.000 0.445 149 M N -2.129 117.449 119.600 -0.037 0.000 2.204 149 M HA 0.050 4.530 4.480 -0.000 0.000 0.407 149 M C 1.440 177.733 176.300 -0.013 0.000 0.920 149 M CA 0.152 55.442 55.300 -0.017 0.000 1.037 149 M CB 0.679 33.273 32.600 -0.011 0.000 2.010 149 M HN 0.018 nan 8.290 nan 0.000 0.674 150 E N 1.938 122.119 120.200 -0.032 0.000 2.208 150 E HA -0.040 4.309 4.350 -0.000 0.000 0.193 150 E C 0.044 176.639 176.600 -0.008 0.000 0.988 150 E CA 0.847 57.231 56.400 -0.026 0.000 0.828 150 E CB 0.440 30.111 29.700 -0.048 0.000 0.763 150 E HN 0.367 nan 8.360 nan 0.000 0.478 151 N N 0.799 119.494 118.700 -0.009 0.000 3.012 151 N HA 0.133 4.873 4.740 -0.000 0.000 0.270 151 N C -1.523 173.988 175.510 0.003 0.000 1.469 151 N CA -0.000 53.048 53.050 -0.002 0.000 0.928 151 N CB 1.493 39.975 38.487 -0.008 0.000 1.219 151 N HN -0.093 nan 8.380 nan 0.000 0.492 152 S N -0.069 115.638 115.700 0.013 0.000 2.588 152 S HA 0.399 4.868 4.470 -0.000 0.000 0.269 152 S C -1.069 173.549 174.600 0.031 0.000 1.157 152 S CA -0.530 57.681 58.200 0.018 0.000 0.824 152 S CB 1.122 64.333 63.200 0.018 0.000 1.126 152 S HN 0.233 nan 8.310 nan 0.000 0.464 153 D N 0.256 120.676 120.400 0.034 0.000 2.527 153 D HA 0.225 4.864 4.640 -0.000 0.000 0.224 153 D C -0.271 176.063 176.300 0.056 0.000 1.217 153 D CA -0.278 53.748 54.000 0.043 0.000 0.819 153 D CB 0.447 41.266 40.800 0.031 0.000 1.061 153 D HN 0.291 nan 8.370 nan 0.000 0.515 154 R N 1.307 121.840 120.500 0.057 0.000 2.404 154 R HA 0.066 4.406 4.340 -0.000 0.000 0.315 154 R C 1.469 177.834 176.300 0.108 0.000 1.032 154 R CA -0.070 56.071 56.100 0.067 0.000 0.992 154 R CB 0.513 30.845 30.300 0.053 0.000 0.959 154 R HN 0.301 nan 8.270 nan 0.000 0.428 155 C N 3.152 122.529 119.300 0.129 0.000 2.376 155 C HA -0.207 4.253 4.460 -0.000 0.000 0.275 155 C C 2.541 177.712 174.990 0.302 0.000 1.200 155 C CA 1.226 60.377 59.018 0.221 0.000 1.756 155 C CB -0.623 27.227 27.740 0.184 0.000 2.050 155 C HN 0.839 nan 8.230 nan 0.000 0.460 156 Q N 1.045 120.967 119.800 0.204 0.000 2.135 156 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 156 Q C 1.745 177.785 176.000 0.066 0.000 0.981 156 Q CA 2.735 58.619 55.803 0.134 0.000 0.856 156 Q CB -0.705 28.082 28.738 0.082 0.000 0.902 156 Q HN 0.787 nan 8.270 nan 0.000 0.425 157 D N -0.212 120.233 120.400 0.074 0.000 2.097 157 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 157 D C 1.911 178.249 176.300 0.063 0.000 0.989 157 D CA 1.084 55.113 54.000 0.047 0.000 0.827 157 D CB -0.095 40.733 40.800 0.047 0.000 0.966 157 D HN 0.192 nan 8.370 nan 0.000 0.456 158 I N 0.770 121.417 120.570 0.128 0.000 2.091 158 I HA -0.280 3.890 4.170 -0.000 0.000 0.239 158 I C 2.357 178.554 176.117 0.134 0.000 1.061 158 I CA 1.325 62.733 61.300 0.180 0.000 1.317 158 I CB -0.423 37.757 38.000 0.299 0.000 1.031 158 I HN -0.020 nan 8.210 nan 0.000 0.401 159 R N 0.447 120.968 120.500 0.036 0.000 2.132 159 R HA -0.287 4.053 4.340 -0.000 0.000 0.233 159 R C 2.184 178.352 176.300 -0.220 0.000 1.125 159 R CA 2.497 58.292 56.100 -0.508 0.000 0.914 159 R CB -0.549 29.154 30.300 -0.996 0.000 0.845 159 R HN 0.360 nan 8.270 nan 0.000 0.431 160 N N 0.754 119.333 118.700 -0.202 0.000 2.069 160 N HA -0.241 4.499 4.740 -0.000 0.000 0.196 160 N C 1.635 177.122 175.510 -0.039 0.000 1.024 160 N CA 1.560 54.490 53.050 -0.199 0.000 0.869 160 N CB -0.536 37.855 38.487 -0.160 0.000 1.035 160 N HN 0.237 nan 8.380 nan 0.000 0.434 161 L N 0.316 121.557 121.223 0.031 0.000 2.141 161 L HA 0.072 4.412 4.340 -0.000 0.000 0.209 161 L C 1.638 178.619 176.870 0.185 0.000 1.094 161 L CA 1.239 56.144 54.840 0.110 0.000 0.763 161 L CB -0.561 41.542 42.059 0.073 0.000 0.908 161 L HN 0.167 nan 8.230 nan 0.000 0.437 162 A N -2.112 120.808 122.820 0.166 0.000 2.259 162 A HA -0.004 4.315 4.320 -0.000 0.000 0.208 162 A C 1.663 179.444 177.584 0.330 0.000 1.201 162 A CA 0.635 52.819 52.037 0.244 0.000 0.824 162 A CB -0.785 18.357 19.000 0.237 0.000 0.838 162 A HN 0.568 nan 8.150 nan 0.000 0.485 163 F N -1.111 118.786 119.950 -0.087 0.000 2.577 163 F HA 0.299 4.826 4.527 -0.000 0.000 0.276 163 F C 1.124 176.730 175.800 -0.324 0.000 1.032 163 F CA 0.283 58.020 58.000 -0.440 0.000 1.297 163 F CB 0.050 38.509 39.000 -0.901 0.000 1.061 163 F HN 0.022 nan 8.300 nan 0.000 0.680 164 L N 0.786 122.125 121.223 0.192 0.000 2.633 164 L HA 0.072 4.412 4.340 -0.000 0.000 0.235 164 L C 1.973 178.857 176.870 0.022 0.000 1.163 164 L CA 0.828 55.731 54.840 0.105 0.000 0.859 164 L CB -1.154 41.127 42.059 0.370 0.000 0.973 164 L HN 0.471 nan 8.230 nan 0.000 0.451 165 G N -0.252 108.555 108.800 0.012 0.000 2.765 165 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.218 165 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.218 165 G C 1.400 176.138 174.900 -0.270 0.000 1.271 165 G CA -0.212 44.814 45.100 -0.124 0.000 0.865 165 G HN -0.037 nan 8.290 nan 0.000 0.604 166 I N 2.315 122.796 120.570 -0.148 0.000 2.093 166 I HA -0.344 3.826 4.170 -0.000 0.000 0.239 166 I C 3.356 179.283 176.117 -0.315 0.000 1.026 166 I CA 2.011 63.205 61.300 -0.177 0.000 1.295 166 I CB -1.248 36.685 38.000 -0.112 0.000 1.007 166 I HN 0.279 nan 8.210 nan 0.000 0.401 167 A N -0.184 122.338 122.820 -0.497 0.000 1.929 167 A HA -0.340 3.980 4.320 -0.000 0.000 0.221 167 A C 2.346 179.696 177.584 -0.390 0.000 1.211 167 A CA 2.525 54.260 52.037 -0.503 0.000 0.657 167 A CB -1.464 17.149 19.000 -0.644 0.000 0.827 167 A HN 0.618 nan 8.150 nan 0.000 0.462 168 Y N 0.150 120.091 120.300 -0.598 0.000 2.373 168 Y HA -0.040 4.510 4.550 -0.000 0.000 0.293 168 Y C 1.778 177.422 175.900 -0.427 0.000 1.129 168 Y CA 1.616 59.355 58.100 -0.602 0.000 1.226 168 Y CB -0.112 37.814 38.460 -0.890 0.000 1.000 168 Y HN 0.407 nan 8.280 nan 0.000 0.549 169 N N -0.554 117.987 118.700 -0.264 0.000 2.313 169 N HA 0.004 4.743 4.740 -0.000 0.000 0.207 169 N C 0.581 175.966 175.510 -0.209 0.000 1.141 169 N CA 0.936 53.864 53.050 -0.204 0.000 0.830 169 N CB 0.025 38.449 38.487 -0.106 0.000 1.008 169 N HN 0.464 nan 8.380 nan 0.000 0.481 170 T N -4.005 110.394 114.554 -0.258 0.000 3.147 170 T HA 0.107 4.456 4.350 -0.000 0.000 0.275 170 T C 0.503 175.046 174.700 -0.261 0.000 0.879 170 T CA -0.057 61.910 62.100 -0.222 0.000 0.863 170 T CB -0.424 68.330 68.868 -0.190 0.000 1.236 170 T HN 0.044 nan 8.240 nan 0.000 0.582 171 L N 1.016 122.055 121.223 -0.306 0.000 3.839 171 L HA -0.142 4.198 4.340 -0.000 0.000 0.416 171 L C -0.005 176.675 176.870 -0.315 0.000 1.195 171 L CA 0.059 54.710 54.840 -0.316 0.000 0.946 171 L CB -2.361 39.494 42.059 -0.341 0.000 1.891 171 L HN 0.426 nan 8.230 nan 0.000 0.963 172 L N 0.441 121.495 121.223 -0.281 0.000 2.436 172 L HA 0.310 4.650 4.340 -0.000 0.000 0.265 172 L C 1.381 178.096 176.870 -0.257 0.000 1.168 172 L CA -0.096 54.593 54.840 -0.251 0.000 0.815 172 L CB 0.628 42.557 42.059 -0.216 0.000 1.109 172 L HN 0.186 nan 8.230 nan 0.000 0.462 173 R N 2.148 122.513 120.500 -0.226 0.000 2.615 173 R HA 0.150 4.490 4.340 -0.000 0.000 0.270 173 R C 1.295 177.488 176.300 -0.177 0.000 1.081 173 R CA -0.336 55.625 56.100 -0.231 0.000 1.154 173 R CB 0.577 30.777 30.300 -0.166 0.000 1.063 173 R HN 0.663 nan 8.270 nan 0.000 0.519 174 I N -0.666 119.818 120.570 -0.143 0.000 2.142 174 I HA -0.166 4.003 4.170 -0.000 0.000 0.240 174 I C 2.070 178.172 176.117 -0.024 0.000 1.078 174 I CA 1.768 63.041 61.300 -0.045 0.000 1.343 174 I CB -0.611 37.427 38.000 0.062 0.000 1.046 174 I HN 0.621 nan 8.210 nan 0.000 0.405 175 A N 0.919 123.727 122.820 -0.020 0.000 2.032 175 A HA -0.241 4.078 4.320 -0.000 0.000 0.221 175 A C 2.218 179.786 177.584 -0.026 0.000 1.165 175 A CA 2.125 54.162 52.037 -0.000 0.000 0.645 175 A CB -0.854 18.157 19.000 0.017 0.000 0.807 175 A HN 0.683 nan 8.150 nan 0.000 0.453 176 E N -0.619 119.548 120.200 -0.055 0.000 2.152 176 E HA -0.109 4.240 4.350 -0.000 0.000 0.192 176 E C 1.718 178.280 176.600 -0.064 0.000 0.983 176 E CA 0.822 57.182 56.400 -0.066 0.000 0.818 176 E CB -0.087 29.558 29.700 -0.092 0.000 0.758 176 E HN 0.600 nan 8.360 nan 0.000 0.467 177 I N 0.731 121.260 120.570 -0.068 0.000 2.277 177 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 177 I C 2.521 178.654 176.117 0.026 0.000 1.094 177 I CA 0.795 62.074 61.300 -0.035 0.000 1.393 177 I CB -1.376 36.545 38.000 -0.132 0.000 1.078 177 I HN -0.001 nan 8.210 nan 0.000 0.417 178 A N 1.039 123.865 122.820 0.010 0.000 1.997 178 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 178 A C 2.349 179.817 177.584 -0.194 0.000 1.172 178 A CA 1.646 53.678 52.037 -0.008 0.000 0.645 178 A CB -0.615 18.390 19.000 0.010 0.000 0.813 178 A HN 0.394 nan 8.150 nan 0.000 0.454 179 R N -0.937 119.437 120.500 -0.209 0.000 2.317 179 R HA 0.291 4.631 4.340 -0.000 0.000 0.208 179 R C -0.196 175.933 176.300 -0.286 0.000 0.914 179 R CA -0.261 55.618 56.100 -0.369 0.000 1.060 179 R CB -0.072 30.118 30.300 -0.183 0.000 1.015 179 R HN 0.510 nan 8.270 nan 0.000 0.498 180 I N 2.593 123.084 120.570 -0.133 0.000 2.836 180 I HA -0.004 4.166 4.170 -0.000 0.000 0.285 180 I C 0.633 176.743 176.117 -0.012 0.000 1.174 180 I CA 0.312 61.596 61.300 -0.027 0.000 1.405 180 I CB 0.354 38.383 38.000 0.050 0.000 1.385 180 I HN 0.049 nan 8.210 nan 0.000 0.594 181 R N 3.325 123.864 120.500 0.064 0.000 2.740 181 R HA 0.394 4.734 4.340 -0.000 0.000 0.273 181 R C -0.388 175.969 176.300 0.095 0.000 0.998 181 R CA -0.827 55.363 56.100 0.150 0.000 0.900 181 R CB 1.215 31.681 30.300 0.277 0.000 1.223 181 R HN 0.310 nan 8.270 nan 0.000 0.466 182 V N 1.256 121.223 119.914 0.089 0.000 3.485 182 V HA -0.135 3.985 4.120 -0.000 0.000 0.273 182 V C 1.662 177.772 176.094 0.027 0.000 1.243 182 V CA 1.672 63.997 62.300 0.042 0.000 1.201 182 V CB -1.300 30.537 31.823 0.024 0.000 0.927 182 V HN 0.801 nan 8.190 nan 0.000 0.540 183 K N -0.422 119.998 120.400 0.032 0.000 2.358 183 K HA 0.039 4.359 4.320 -0.000 0.000 0.197 183 K C 0.498 177.092 176.600 -0.010 0.000 1.025 183 K CA 0.262 56.553 56.287 0.007 0.000 1.104 183 K CB 0.435 32.940 32.500 0.008 0.000 0.855 183 K HN 0.397 nan 8.250 nan 0.000 0.531 184 D N 0.642 121.049 120.400 0.012 0.000 2.995 184 D HA 0.122 4.761 4.640 -0.000 0.000 0.289 184 D C 0.643 176.964 176.300 0.035 0.000 1.116 184 D CA 0.040 54.053 54.000 0.021 0.000 0.994 184 D CB 0.184 41.014 40.800 0.050 0.000 1.209 184 D HN 0.088 nan 8.370 nan 0.000 0.458 185 I N 2.699 123.289 120.570 0.034 0.000 2.919 185 I HA -0.099 4.071 4.170 -0.000 0.000 0.299 185 I C 0.750 176.882 176.117 0.025 0.000 1.221 185 I CA 0.414 61.732 61.300 0.031 0.000 1.424 185 I CB -0.082 37.934 38.000 0.026 0.000 1.358 185 I HN 0.002 nan 8.210 nan 0.000 0.551 186 S N 7.291 123.008 115.700 0.028 0.000 2.689 186 S HA 0.683 5.152 4.470 -0.000 0.000 0.306 186 S C -0.217 174.396 174.600 0.021 0.000 1.104 186 S CA -1.198 57.015 58.200 0.023 0.000 0.973 186 S CB 2.518 65.735 63.200 0.028 0.000 1.121 186 S HN 0.437 nan 8.310 nan 0.000 0.523 187 R N 0.155 120.665 120.500 0.017 0.000 2.607 187 R HA 0.700 5.040 4.340 -0.000 0.000 0.261 187 R C -0.299 176.010 176.300 0.016 0.000 1.051 187 R CA -0.509 55.600 56.100 0.016 0.000 1.110 187 R CB 1.062 31.369 30.300 0.013 0.000 1.158 187 R HN 0.768 nan 8.270 nan 0.000 0.543 188 T N 0.236 114.799 114.554 0.015 0.000 2.932 188 T HA 0.143 4.492 4.350 -0.000 0.000 0.289 188 T C 0.611 175.318 174.700 0.012 0.000 1.039 188 T CA -0.747 61.362 62.100 0.014 0.000 1.024 188 T CB 1.309 70.185 68.868 0.014 0.000 1.090 188 T HN 0.428 nan 8.240 nan 0.000 0.496 189 D N 1.674 122.081 120.400 0.011 0.000 2.104 189 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 189 D C 1.992 178.299 176.300 0.011 0.000 0.994 189 D CA 1.148 55.154 54.000 0.010 0.000 0.830 189 D CB -0.469 40.337 40.800 0.009 0.000 0.959 189 D HN 0.711 nan 8.370 nan 0.000 0.452 190 G N -0.332 108.475 108.800 0.012 0.000 2.744 190 G HA2 0.249 4.208 3.960 -0.000 0.000 0.211 190 G HA3 0.249 4.208 3.960 -0.000 0.000 0.211 190 G C 1.062 175.971 174.900 0.016 0.000 1.143 190 G CA 0.426 45.535 45.100 0.014 0.000 0.788 190 G HN 0.610 nan 8.290 nan 0.000 0.534 191 G N -0.413 108.397 108.800 0.016 0.000 2.392 191 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.215 191 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.215 191 G C -0.077 174.837 174.900 0.022 0.000 1.097 191 G CA -0.445 44.667 45.100 0.019 0.000 0.840 191 G HN 0.632 nan 8.290 nan 0.000 0.492 192 R N -0.736 119.777 120.500 0.021 0.000 2.750 192 R HA 0.697 5.036 4.340 -0.000 0.000 0.281 192 R C 0.281 176.595 176.300 0.022 0.000 0.972 192 R CA -1.020 55.094 56.100 0.023 0.000 0.912 192 R CB 1.385 31.697 30.300 0.020 0.000 1.187 192 R HN 0.285 nan 8.270 nan 0.000 0.464 193 M N 3.124 122.739 119.600 0.026 0.000 2.144 193 M HA 0.264 4.744 4.480 -0.000 0.000 0.356 193 M C -0.674 175.638 176.300 0.021 0.000 1.217 193 M CA -0.765 54.551 55.300 0.025 0.000 1.087 193 M CB 1.131 33.750 32.600 0.032 0.000 1.609 193 M HN 0.243 nan 8.290 nan 0.000 0.467 194 L N 5.088 126.324 121.223 0.022 0.000 2.360 194 L HA 0.626 4.965 4.340 -0.000 0.000 0.271 194 L C -0.942 175.947 176.870 0.030 0.000 1.057 194 L CA -0.114 54.738 54.840 0.019 0.000 0.803 194 L CB 1.131 43.203 42.059 0.022 0.000 1.207 194 L HN 0.634 nan 8.230 nan 0.000 0.445 195 I N 4.596 125.182 120.570 0.026 0.000 2.563 195 I HA 0.213 4.382 4.170 -0.000 0.000 0.276 195 I C -0.489 175.667 176.117 0.065 0.000 1.074 195 I CA -0.714 60.612 61.300 0.044 0.000 1.124 195 I CB 0.601 38.614 38.000 0.021 0.000 1.225 195 I HN 0.600 nan 8.210 nan 0.000 0.482 196 H N 7.466 126.532 119.070 -0.008 0.000 2.929 196 H HA 0.290 4.846 4.556 -0.001 0.000 0.358 196 H C -0.756 174.565 175.328 -0.012 0.000 1.111 196 H CA 0.637 56.679 56.048 -0.009 0.000 1.409 196 H CB 1.486 31.247 29.762 -0.002 0.000 1.373 196 H HN 0.641 nan 8.280 nan 0.000 0.610 197 I N 2.594 123.167 120.570 0.005 0.000 2.534 197 I HA 0.582 4.752 4.170 -0.000 0.000 0.286 197 I C -0.477 175.690 176.117 0.083 0.000 1.094 197 I CA -0.540 60.820 61.300 0.100 0.000 1.055 197 I CB 1.587 39.572 38.000 -0.026 0.000 1.225 197 I HN 0.557 nan 8.210 nan 0.000 0.435 198 G N 4.527 113.463 108.800 0.226 0.000 2.938 198 G HA2 0.505 4.465 3.960 -0.000 0.000 0.258 198 G HA3 0.505 4.465 3.960 -0.000 0.000 0.258 198 G C -0.169 174.782 174.900 0.085 0.000 1.356 198 G CA -1.240 43.972 45.100 0.187 0.000 1.052 198 G HN 0.805 nan 8.290 nan 0.000 0.550 199 R N -1.150 119.393 120.500 0.071 0.000 3.484 199 R HA -0.150 4.190 4.340 -0.000 0.000 0.260 199 R C -0.162 176.158 176.300 0.033 0.000 1.053 199 R CA 0.738 56.867 56.100 0.049 0.000 0.703 199 R CB -2.244 28.087 30.300 0.051 0.000 1.089 199 R HN 0.404 nan 8.270 nan 0.000 0.459 200 T N 1.262 115.829 114.554 0.022 0.000 2.834 200 T HA 0.097 4.447 4.350 -0.000 0.000 0.298 200 T C 0.664 175.371 174.700 0.012 0.000 0.966 200 T CA -0.253 61.851 62.100 0.006 0.000 1.141 200 T CB 0.809 69.669 68.868 -0.014 0.000 0.905 200 T HN 0.000 nan 8.240 nan 0.000 0.535 201 K N 3.585 123.995 120.400 0.017 0.000 2.408 201 K HA 0.212 4.532 4.320 -0.000 0.000 0.231 201 K C -0.252 176.358 176.600 0.017 0.000 1.261 201 K CA 0.120 56.423 56.287 0.026 0.000 1.193 201 K CB -0.398 32.127 32.500 0.042 0.000 1.431 201 K HN 0.554 nan 8.250 nan 0.000 0.243 202 T N 0.562 115.121 114.554 0.009 0.000 3.767 202 T HA 0.064 4.413 4.350 -0.000 0.000 0.360 202 T C 0.160 174.860 174.700 0.000 0.000 1.181 202 T CA -0.739 61.363 62.100 0.002 0.000 1.110 202 T CB 1.079 69.942 68.868 -0.009 0.000 1.201 202 T HN 0.128 nan 8.240 nan 0.000 0.474 203 L N 3.974 125.197 121.223 0.001 0.000 1.993 203 L HA 0.296 4.636 4.340 -0.000 0.000 0.206 203 L C 0.903 177.771 176.870 -0.004 0.000 1.074 203 L CA 1.924 56.764 54.840 0.000 0.000 0.746 203 L CB 0.085 42.144 42.059 -0.000 0.000 0.896 203 L HN 0.552 nan 8.230 nan 0.000 0.435 204 V N 1.524 121.435 119.914 -0.005 0.000 2.218 204 V HA 0.223 4.343 4.120 -0.000 0.000 0.261 204 V C 0.254 176.342 176.094 -0.010 0.000 1.142 204 V CA -0.324 61.971 62.300 -0.007 0.000 0.965 204 V CB -0.209 31.611 31.823 -0.005 0.000 1.190 204 V HN 0.309 nan 8.190 nan 0.000 0.478 205 S N 2.759 118.449 115.700 -0.017 0.000 2.466 205 S HA 0.047 4.517 4.470 -0.000 0.000 0.286 205 S C 1.339 175.923 174.600 -0.027 0.000 1.221 205 S CA 0.069 58.254 58.200 -0.026 0.000 1.091 205 S CB 0.429 63.607 63.200 -0.037 0.000 0.956 205 S HN 0.904 nan 8.310 nan 0.000 0.501 206 T N 0.111 114.652 114.554 -0.022 0.000 3.312 206 T HA 0.580 4.929 4.350 -0.000 0.000 0.251 206 T C 0.390 175.073 174.700 -0.028 0.000 1.012 206 T CA -0.178 61.913 62.100 -0.015 0.000 0.925 206 T CB -0.060 68.809 68.868 0.003 0.000 1.049 206 T HN 0.552 nan 8.240 nan 0.000 0.583 207 A N 0.256 123.045 122.820 -0.052 0.000 2.464 207 A HA 0.975 5.295 4.320 -0.000 0.000 0.268 207 A C 0.667 178.201 177.584 -0.084 0.000 1.244 207 A CA -0.557 51.430 52.037 -0.084 0.000 0.871 207 A CB 0.411 19.340 19.000 -0.119 0.000 1.400 207 A HN 0.469 nan 8.150 nan 0.000 0.455 208 G N -2.180 106.556 108.800 -0.106 0.000 2.588 208 G HA2 0.461 4.421 3.960 -0.000 0.000 0.278 208 G HA3 0.461 4.421 3.960 -0.000 0.000 0.278 208 G C 0.036 174.869 174.900 -0.111 0.000 1.307 208 G CA 0.530 45.569 45.100 -0.102 0.000 1.016 208 G HN 1.110 nan 8.290 nan 0.000 0.503 209 V N -1.234 118.604 119.914 -0.126 0.000 3.289 209 V HA 0.259 4.379 4.120 -0.000 0.000 0.262 209 V C -0.014 175.951 176.094 -0.214 0.000 1.707 209 V CA 0.262 62.454 62.300 -0.179 0.000 1.024 209 V CB 0.539 32.249 31.823 -0.188 0.000 0.871 209 V HN 0.653 nan 8.190 nan 0.000 0.397 210 E N 1.415 121.530 120.200 -0.143 0.000 2.502 210 E HA 0.358 4.707 4.350 -0.000 0.000 0.261 210 E C -1.048 175.509 176.600 -0.072 0.000 0.974 210 E CA -0.297 56.039 56.400 -0.106 0.000 0.795 210 E CB 1.440 31.087 29.700 -0.088 0.000 1.385 210 E HN 0.269 nan 8.360 nan 0.000 0.400 211 K N 1.176 121.536 120.400 -0.066 0.000 2.130 211 K HA 0.731 5.051 4.320 -0.000 0.000 0.268 211 K C -0.501 176.075 176.600 -0.039 0.000 0.983 211 K CA -0.754 55.495 56.287 -0.063 0.000 0.893 211 K CB 2.000 34.449 32.500 -0.085 0.000 1.066 211 K HN 0.338 nan 8.250 nan 0.000 0.450 212 A N 3.564 126.363 122.820 -0.035 0.000 2.318 212 A HA 0.460 4.780 4.320 -0.000 0.000 0.324 212 A C -0.384 177.192 177.584 -0.014 0.000 1.170 212 A CA -0.832 51.196 52.037 -0.016 0.000 0.810 212 A CB 0.647 19.641 19.000 -0.009 0.000 1.198 212 A HN 0.504 nan 8.150 nan 0.000 0.484 213 L N 1.910 123.133 121.223 0.001 0.000 2.436 213 L HA 0.335 4.675 4.340 -0.000 0.000 0.265 213 L C 1.445 178.330 176.870 0.025 0.000 1.168 213 L CA 0.372 55.219 54.840 0.012 0.000 0.815 213 L CB 1.215 43.292 42.059 0.030 0.000 1.109 213 L HN 0.994 nan 8.230 nan 0.000 0.462 214 S N 1.965 117.688 115.700 0.038 0.000 2.661 214 S HA 0.308 4.778 4.470 -0.000 0.000 0.265 214 S C 1.347 175.983 174.600 0.060 0.000 1.225 214 S CA -0.574 57.657 58.200 0.051 0.000 0.986 214 S CB 0.717 63.960 63.200 0.071 0.000 1.008 214 S HN 0.486 nan 8.310 nan 0.000 0.565 215 L N 0.912 122.171 121.223 0.059 0.000 1.943 215 L HA 0.037 4.377 4.340 -0.000 0.000 0.215 215 L C 3.038 179.952 176.870 0.073 0.000 1.074 215 L CA 1.711 56.586 54.840 0.057 0.000 0.759 215 L CB -1.641 40.448 42.059 0.050 0.000 0.888 215 L HN 0.984 nan 8.230 nan 0.000 0.433 216 G N -0.012 108.840 108.800 0.086 0.000 2.574 216 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 216 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 216 G C 1.513 176.494 174.900 0.134 0.000 1.173 216 G CA 1.639 46.801 45.100 0.104 0.000 0.772 216 G HN 0.257 nan 8.290 nan 0.000 0.585 217 V N 0.217 120.225 119.914 0.157 0.000 2.295 217 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 217 V C 2.980 179.148 176.094 0.123 0.000 1.049 217 V CA 2.373 64.772 62.300 0.165 0.000 1.024 217 V CB -1.329 30.565 31.823 0.119 0.000 0.648 217 V HN 0.383 nan 8.190 nan 0.000 0.447 218 T N -0.348 114.261 114.554 0.091 0.000 2.665 218 T HA -0.285 4.065 4.350 -0.000 0.000 0.268 218 T C 1.924 176.674 174.700 0.083 0.000 1.035 218 T CA 2.212 64.357 62.100 0.075 0.000 1.151 218 T CB -0.255 68.647 68.868 0.056 0.000 0.862 218 T HN 0.492 nan 8.240 nan 0.000 0.438 219 K N 0.560 121.009 120.400 0.080 0.000 1.990 219 K HA -0.160 4.160 4.320 -0.000 0.000 0.225 219 K C 2.204 178.862 176.600 0.097 0.000 1.053 219 K CA 1.849 58.182 56.287 0.076 0.000 0.982 219 K CB -0.529 32.013 32.500 0.070 0.000 0.734 219 K HN 0.300 nan 8.250 nan 0.000 0.448 220 L N 0.877 122.170 121.223 0.117 0.000 2.137 220 L HA -0.238 4.101 4.340 -0.000 0.000 0.213 220 L C 2.420 179.399 176.870 0.183 0.000 1.085 220 L CA 1.126 56.054 54.840 0.146 0.000 0.760 220 L CB -0.811 41.346 42.059 0.164 0.000 0.893 220 L HN 0.141 nan 8.230 nan 0.000 0.434 221 V N -0.082 119.932 119.914 0.166 0.000 2.323 221 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 221 V C 2.382 178.575 176.094 0.164 0.000 1.041 221 V CA 1.696 64.104 62.300 0.180 0.000 1.025 221 V CB -0.558 31.343 31.823 0.130 0.000 0.656 221 V HN 0.435 nan 8.190 nan 0.000 0.451 222 E N 0.522 120.785 120.200 0.105 0.000 2.048 222 E HA -0.335 4.015 4.350 -0.000 0.000 0.202 222 E C 2.356 178.994 176.600 0.063 0.000 1.021 222 E CA 1.949 58.387 56.400 0.064 0.000 0.825 222 E CB -0.405 29.323 29.700 0.047 0.000 0.756 222 E HN 0.456 nan 8.360 nan 0.000 0.454 223 R N 0.659 121.212 120.500 0.089 0.000 2.134 223 R HA -0.227 4.113 4.340 -0.000 0.000 0.248 223 R C 2.260 178.623 176.300 0.105 0.000 1.143 223 R CA 2.125 58.277 56.100 0.087 0.000 0.957 223 R CB -0.483 29.884 30.300 0.112 0.000 0.867 223 R HN 0.532 nan 8.270 nan 0.000 0.441 224 W N 1.456 122.761 121.300 0.007 0.000 2.388 224 W HA -0.161 4.498 4.660 -0.001 0.000 0.294 224 W C 1.546 178.040 176.519 -0.041 0.000 1.212 224 W CA 1.195 58.536 57.345 -0.006 0.000 1.271 224 W CB -0.196 29.261 29.460 -0.004 0.000 1.126 224 W HN 0.147 nan 8.180 nan 0.000 0.535 225 I N 1.899 122.351 120.570 -0.196 0.000 2.264 225 I HA -0.373 3.796 4.170 -0.000 0.000 0.248 225 I C 2.743 178.668 176.117 -0.320 0.000 1.111 225 I CA 1.930 63.053 61.300 -0.294 0.000 1.382 225 I CB -0.948 36.992 38.000 -0.100 0.000 1.060 225 I HN -0.023 nan 8.210 nan 0.000 0.418 226 S N 0.695 116.263 115.700 -0.220 0.000 2.341 226 S HA -0.050 4.419 4.470 -0.000 0.000 0.216 226 S C 2.005 176.468 174.600 -0.227 0.000 1.034 226 S CA 0.754 58.847 58.200 -0.178 0.000 0.964 226 S CB -0.916 62.226 63.200 -0.096 0.000 0.882 226 S HN 0.198 nan 8.310 nan 0.000 0.469 227 V N 3.185 122.965 119.914 -0.224 0.000 2.568 227 V HA -0.130 3.990 4.120 -0.000 0.000 0.253 227 V C 2.943 178.818 176.094 -0.365 0.000 1.072 227 V CA 1.950 64.123 62.300 -0.211 0.000 1.084 227 V CB -1.057 30.707 31.823 -0.098 0.000 0.676 227 V HN 0.855 nan 8.190 nan 0.000 0.469 228 S N -0.581 114.702 115.700 -0.695 0.000 2.503 228 S HA 0.267 4.737 4.470 -0.000 0.000 0.215 228 S C 1.486 175.802 174.600 -0.474 0.000 1.003 228 S CA 0.494 58.193 58.200 -0.836 0.000 0.910 228 S CB 0.385 62.444 63.200 -1.902 0.000 0.790 228 S HN 1.199 nan 8.310 nan 0.000 0.514 229 G N 1.142 109.707 108.800 -0.392 0.000 2.325 229 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.274 229 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.274 229 G C 0.300 175.083 174.900 -0.195 0.000 0.921 229 G CA 0.304 45.263 45.100 -0.236 0.000 1.340 229 G HN 0.804 nan 8.290 nan 0.000 0.447 230 V N 0.349 120.142 119.914 -0.202 0.000 3.621 230 V HA 0.250 4.369 4.120 -0.000 0.000 0.263 230 V C 2.744 178.793 176.094 -0.076 0.000 1.272 230 V CA 1.539 63.770 62.300 -0.115 0.000 1.080 230 V CB -0.073 31.696 31.823 -0.089 0.000 0.816 230 V HN 0.968 nan 8.190 nan 0.000 0.451 231 A N 0.333 123.099 122.820 -0.090 0.000 1.917 231 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 231 A C 2.005 179.560 177.584 -0.047 0.000 1.182 231 A CA 2.176 54.177 52.037 -0.060 0.000 0.633 231 A CB -0.691 18.271 19.000 -0.064 0.000 0.819 231 A HN 0.486 nan 8.150 nan 0.000 0.448 232 D N 0.055 120.422 120.400 -0.054 0.000 2.558 232 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 232 D C 0.467 176.747 176.300 -0.034 0.000 1.047 232 D CA 1.909 55.882 54.000 -0.044 0.000 0.880 232 D CB -0.059 40.713 40.800 -0.048 0.000 0.926 232 D HN 0.561 nan 8.370 nan 0.000 0.465 233 D N -1.949 118.432 120.400 -0.032 0.000 2.457 233 D HA 0.132 4.771 4.640 -0.000 0.000 0.240 233 D C -1.843 174.447 176.300 -0.017 0.000 1.041 233 D CA -1.769 52.216 54.000 -0.026 0.000 0.861 233 D CB 2.832 43.614 40.800 -0.031 0.000 1.394 233 D HN -0.096 nan 8.370 nan 0.000 0.473 234 P HA -0.037 nan 4.420 nan 0.000 0.214 234 P C 0.719 178.028 177.300 0.017 0.000 1.167 234 P CA 0.801 63.901 63.100 -0.000 0.000 0.882 234 P CB 0.398 32.094 31.700 -0.006 0.000 0.777 235 N N -0.063 118.641 118.700 0.006 0.000 2.659 235 N HA -0.090 4.650 4.740 -0.000 0.000 0.194 235 N C 0.269 175.783 175.510 0.006 0.000 1.140 235 N CA 0.048 53.107 53.050 0.015 0.000 0.936 235 N CB -0.598 37.877 38.487 -0.020 0.000 0.970 235 N HN 0.166 nan 8.380 nan 0.000 0.449 236 N N 0.774 119.483 118.700 0.016 0.000 2.475 236 N HA 0.009 4.749 4.740 -0.000 0.000 0.267 236 N C -0.771 174.846 175.510 0.179 0.000 1.169 236 N CA 0.164 53.228 53.050 0.023 0.000 0.947 236 N CB 0.301 38.795 38.487 0.012 0.000 1.061 236 N HN 0.116 nan 8.380 nan 0.000 0.466 237 Y N 3.004 123.335 120.300 0.053 0.000 2.465 237 Y HA -0.037 4.513 4.550 -0.001 0.000 0.331 237 Y C 1.745 177.703 175.900 0.096 0.000 1.102 237 Y CA -0.843 57.306 58.100 0.082 0.000 1.358 237 Y CB 0.849 39.372 38.460 0.105 0.000 1.213 237 Y HN 0.520 nan 8.280 nan 0.000 0.525 238 L N 3.978 125.333 121.223 0.220 0.000 1.929 238 L HA -0.218 4.122 4.340 -0.000 0.000 0.229 238 L C 0.264 177.238 176.870 0.173 0.000 1.086 238 L CA 1.427 56.326 54.840 0.098 0.000 0.798 238 L CB -0.190 41.834 42.059 -0.058 0.000 0.898 238 L HN 0.422 nan 8.230 nan 0.000 0.436 239 F N 0.200 120.318 119.950 0.281 0.000 2.504 239 F HA 0.167 4.693 4.527 -0.001 0.000 0.369 239 F C 0.884 176.829 175.800 0.243 0.000 1.082 239 F CA -0.527 57.606 58.000 0.222 0.000 1.216 239 F CB 0.352 39.395 39.000 0.072 0.000 1.108 239 F HN 0.367 nan 8.300 nan 0.000 0.554 240 C N 2.857 122.435 119.300 0.462 0.000 3.312 240 C HA 0.725 5.185 4.460 -0.000 0.000 0.368 240 C C -0.089 175.060 174.990 0.263 0.000 2.465 240 C CA -1.419 57.800 59.018 0.334 0.000 1.359 240 C CB 1.428 29.349 27.740 0.300 0.000 2.896 240 C HN 0.829 nan 8.230 nan 0.000 0.470 241 R N -0.234 120.388 120.500 0.202 0.000 2.560 241 R HA 0.717 5.057 4.340 -0.000 0.000 0.270 241 R C -1.597 174.804 176.300 0.168 0.000 1.074 241 R CA -0.199 55.989 56.100 0.148 0.000 1.140 241 R CB 1.026 31.390 30.300 0.107 0.000 1.073 241 R HN 0.689 nan 8.270 nan 0.000 0.527 242 V N 4.346 124.337 119.914 0.128 0.000 2.555 242 V HA 0.252 4.372 4.120 -0.000 0.000 0.283 242 V C -0.845 175.297 176.094 0.080 0.000 1.020 242 V CA -0.865 61.512 62.300 0.128 0.000 0.883 242 V CB 1.473 33.397 31.823 0.170 0.000 1.030 242 V HN 0.796 nan 8.190 nan 0.000 0.448 243 R N 2.781 123.320 120.500 0.065 0.000 2.774 243 R HA 0.178 4.517 4.340 -0.000 0.000 0.269 243 R C 1.620 177.945 176.300 0.041 0.000 1.068 243 R CA -0.217 55.911 56.100 0.046 0.000 1.180 243 R CB 0.207 30.529 30.300 0.038 0.000 1.077 243 R HN 0.750 nan 8.270 nan 0.000 0.513 244 K N 0.629 121.048 120.400 0.032 0.000 2.521 244 K HA -0.300 4.020 4.320 -0.000 0.000 0.198 244 K C 0.340 176.956 176.600 0.027 0.000 1.046 244 K CA 2.208 58.511 56.287 0.027 0.000 0.931 244 K CB -0.410 32.103 32.500 0.021 0.000 0.764 244 K HN 0.667 nan 8.250 nan 0.000 0.487 245 N N 0.069 118.787 118.700 0.029 0.000 2.414 245 N HA 0.054 4.793 4.740 -0.000 0.000 0.189 245 N C 1.076 176.607 175.510 0.034 0.000 1.039 245 N CA 0.686 53.753 53.050 0.027 0.000 0.889 245 N CB 0.221 38.722 38.487 0.023 0.000 1.085 245 N HN 0.232 nan 8.380 nan 0.000 0.442 246 G N -0.948 107.878 108.800 0.044 0.000 2.334 246 G HA2 0.047 4.007 3.960 -0.000 0.000 0.222 246 G HA3 0.047 4.007 3.960 -0.000 0.000 0.222 246 G C -1.174 173.760 174.900 0.057 0.000 1.077 246 G CA -0.214 44.920 45.100 0.058 0.000 0.861 246 G HN 0.241 nan 8.290 nan 0.000 0.508 247 V N 1.386 121.332 119.914 0.053 0.000 2.350 247 V HA 0.750 4.869 4.120 -0.000 0.000 0.285 247 V C 0.892 177.019 176.094 0.056 0.000 1.014 247 V CA -0.421 61.901 62.300 0.038 0.000 0.831 247 V CB 1.237 33.072 31.823 0.021 0.000 1.000 247 V HN 1.029 nan 8.190 nan 0.000 0.433 248 A N 4.121 126.970 122.820 0.047 0.000 2.522 248 A HA 0.555 4.874 4.320 -0.000 0.000 0.256 248 A C 0.840 178.446 177.584 0.037 0.000 1.086 248 A CA 0.485 52.566 52.037 0.074 0.000 0.763 248 A CB 0.204 19.157 19.000 -0.078 0.000 1.024 248 A HN 1.420 nan 8.150 nan 0.000 0.502 249 A N 5.595 128.461 122.820 0.077 0.000 3.173 249 A HA 0.590 4.910 4.320 -0.000 0.000 0.304 249 A C -2.118 175.500 177.584 0.057 0.000 1.318 249 A CA -1.427 50.640 52.037 0.050 0.000 1.069 249 A CB -0.593 18.438 19.000 0.051 0.000 1.147 249 A HN 0.664 nan 8.150 nan 0.000 0.547 250 P HA 0.126 nan 4.420 nan 0.000 0.271 250 P C 0.408 177.721 177.300 0.022 0.000 1.212 250 P CA 0.580 63.705 63.100 0.042 0.000 0.788 250 P CB 0.568 32.265 31.700 -0.004 0.000 0.865 251 S N -0.444 115.263 115.700 0.011 0.000 2.703 251 S HA 0.724 5.194 4.470 -0.000 0.000 0.273 251 S C -1.407 173.106 174.600 -0.146 0.000 1.178 251 S CA 0.014 58.185 58.200 -0.048 0.000 0.838 251 S CB 0.784 63.967 63.200 -0.028 0.000 1.178 251 S HN 0.394 nan 8.310 nan 0.000 0.494 252 A N 0.419 123.089 122.820 -0.249 0.000 2.519 252 A HA 0.416 4.736 4.320 -0.000 0.000 0.236 252 A C 0.487 177.800 177.584 -0.452 0.000 0.875 252 A CA 0.718 52.486 52.037 -0.449 0.000 1.172 252 A CB -0.541 18.315 19.000 -0.241 0.000 1.211 252 A HN 1.219 nan 8.150 nan 0.000 0.454 253 T N -4.258 110.095 114.554 -0.336 0.000 2.993 253 T HA 0.425 4.775 4.350 -0.000 0.000 0.260 253 T C 0.316 174.958 174.700 -0.097 0.000 0.939 253 T CA 0.568 62.557 62.100 -0.185 0.000 0.886 253 T CB 0.356 69.170 68.868 -0.091 0.000 1.209 253 T HN 0.186 nan 8.240 nan 0.000 0.518 254 S N 1.859 117.508 115.700 -0.085 0.000 2.546 254 S HA 0.508 4.977 4.470 -0.000 0.000 0.272 254 S C -1.260 173.484 174.600 0.239 0.000 1.140 254 S CA -1.038 57.215 58.200 0.090 0.000 0.920 254 S CB 2.154 65.393 63.200 0.065 0.000 1.083 254 S HN 0.601 nan 8.310 nan 0.000 0.476 255 Q N 1.700 121.734 119.800 0.389 0.000 2.215 255 Q HA 0.589 4.929 4.340 -0.000 0.000 0.256 255 Q C -0.546 175.588 176.000 0.223 0.000 0.972 255 Q CA -0.912 55.145 55.803 0.424 0.000 0.889 255 Q CB 1.251 30.146 28.738 0.263 0.000 1.281 255 Q HN 0.625 nan 8.270 nan 0.000 0.456 256 L N 3.314 124.660 121.223 0.205 0.000 2.704 256 L HA 0.003 4.343 4.340 -0.000 0.000 0.279 256 L C 0.168 177.094 176.870 0.094 0.000 1.147 256 L CA -0.019 54.902 54.840 0.136 0.000 0.994 256 L CB 0.106 42.249 42.059 0.141 0.000 1.332 256 L HN 0.961 nan 8.230 nan 0.000 0.471 257 S N 1.872 117.621 115.700 0.083 0.000 2.536 257 S HA -0.168 4.302 4.470 -0.000 0.000 0.294 257 S C 1.523 176.160 174.600 0.061 0.000 1.289 257 S CA 0.357 58.600 58.200 0.073 0.000 1.035 257 S CB 0.810 64.048 63.200 0.063 0.000 0.783 257 S HN 0.831 nan 8.310 nan 0.000 0.497 258 T N 1.273 115.871 114.554 0.074 0.000 2.821 258 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 258 T C 1.811 176.553 174.700 0.070 0.000 1.046 258 T CA 1.236 63.383 62.100 0.078 0.000 1.139 258 T CB -0.422 68.496 68.868 0.083 0.000 0.871 258 T HN 0.740 nan 8.240 nan 0.000 0.454 259 R N 1.838 122.376 120.500 0.063 0.000 2.103 259 R HA 0.090 4.430 4.340 -0.000 0.000 0.242 259 R C 2.534 178.855 176.300 0.035 0.000 1.142 259 R CA 1.800 57.932 56.100 0.053 0.000 0.960 259 R CB -1.171 29.159 30.300 0.049 0.000 0.858 259 R HN 0.552 nan 8.270 nan 0.000 0.439 260 A N 0.293 123.123 122.820 0.017 0.000 1.855 260 A HA -0.051 4.268 4.320 -0.000 0.000 0.215 260 A C 2.243 179.771 177.584 -0.092 0.000 1.191 260 A CA 1.421 53.442 52.037 -0.026 0.000 0.613 260 A CB -0.652 18.335 19.000 -0.022 0.000 0.829 260 A HN 0.340 nan 8.150 nan 0.000 0.442 261 L N -0.417 120.752 121.223 -0.090 0.000 2.127 261 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 261 L C 2.583 179.435 176.870 -0.031 0.000 1.089 261 L CA 1.538 56.254 54.840 -0.207 0.000 0.757 261 L CB -0.745 41.358 42.059 0.073 0.000 0.899 261 L HN 0.506 nan 8.230 nan 0.000 0.434 262 E N 0.276 120.539 120.200 0.106 0.000 2.038 262 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 262 E C 2.235 178.947 176.600 0.185 0.000 1.000 262 E CA 1.282 57.807 56.400 0.209 0.000 0.803 262 E CB -0.398 29.379 29.700 0.129 0.000 0.750 262 E HN 0.578 nan 8.360 nan 0.000 0.448 263 G N 1.774 110.614 108.800 0.067 0.000 2.469 263 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 263 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 263 G C 1.619 176.530 174.900 0.019 0.000 1.150 263 G CA 1.023 46.151 45.100 0.047 0.000 0.763 263 G HN 0.162 nan 8.290 nan 0.000 0.561 264 I N -0.379 120.099 120.570 -0.153 0.000 2.236 264 I HA -0.251 3.919 4.170 -0.000 0.000 0.249 264 I C 2.471 178.539 176.117 -0.082 0.000 1.102 264 I CA 1.114 62.240 61.300 -0.289 0.000 1.365 264 I CB -0.301 37.200 38.000 -0.831 0.000 1.051 264 I HN 0.074 nan 8.210 nan 0.000 0.420 265 F N 0.947 120.944 119.950 0.079 0.000 2.053 265 F HA -0.181 4.346 4.527 -0.000 0.000 0.292 265 F C 2.630 178.625 175.800 0.324 0.000 1.125 265 F CA 1.836 60.016 58.000 0.301 0.000 1.193 265 F CB -0.838 38.367 39.000 0.341 0.000 0.996 265 F HN 0.031 nan 8.300 nan 0.000 0.470 266 E N 0.283 120.740 120.200 0.427 0.000 2.095 266 E HA -0.346 4.004 4.350 -0.000 0.000 0.212 266 E C 2.221 178.965 176.600 0.240 0.000 1.044 266 E CA 1.984 58.543 56.400 0.266 0.000 0.857 266 E CB -0.420 29.374 29.700 0.155 0.000 0.764 266 E HN 0.314 nan 8.360 nan 0.000 0.462 267 A N -0.154 122.771 122.820 0.175 0.000 1.865 267 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 267 A C 2.495 180.180 177.584 0.168 0.000 1.191 267 A CA 2.471 54.584 52.037 0.127 0.000 0.623 267 A CB -1.290 17.748 19.000 0.063 0.000 0.826 267 A HN 0.456 nan 8.150 nan 0.000 0.444 268 T N -1.084 113.610 114.554 0.233 0.000 2.778 268 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 268 T C 1.832 176.758 174.700 0.378 0.000 1.050 268 T CA 1.602 63.876 62.100 0.289 0.000 1.137 268 T CB -0.475 68.606 68.868 0.355 0.000 0.860 268 T HN 0.686 nan 8.240 nan 0.000 0.468 269 H N 1.059 120.309 119.070 0.302 0.000 2.403 269 H HA 0.099 4.655 4.556 -0.000 0.000 0.298 269 H C 2.613 177.952 175.328 0.018 0.000 1.059 269 H CA 1.247 57.270 56.048 -0.041 0.000 1.363 269 H CB -0.006 29.515 29.762 -0.401 0.000 1.410 269 H HN 0.283 nan 8.280 nan 0.000 0.528 270 R N 0.858 121.406 120.500 0.081 0.000 2.083 270 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 270 R C 2.570 178.837 176.300 -0.054 0.000 1.137 270 R CA 1.471 57.582 56.100 0.019 0.000 0.951 270 R CB -0.544 29.791 30.300 0.059 0.000 0.851 270 R HN 0.380 nan 8.270 nan 0.000 0.434 271 L N 0.561 121.768 121.223 -0.027 0.000 2.551 271 L HA -0.091 4.249 4.340 -0.000 0.000 0.230 271 L C 1.412 178.194 176.870 -0.147 0.000 1.163 271 L CA 1.041 55.847 54.840 -0.057 0.000 0.826 271 L CB 0.097 42.150 42.059 -0.011 0.000 0.943 271 L HN 0.379 nan 8.230 nan 0.000 0.452 272 I N -2.625 117.784 120.570 -0.269 0.000 3.971 272 I HA -0.058 4.112 4.170 -0.000 0.000 0.303 272 I C 0.866 176.521 176.117 -0.772 0.000 1.233 272 I CA 0.215 61.190 61.300 -0.542 0.000 1.346 272 I CB 0.263 37.829 38.000 -0.723 0.000 1.273 272 I HN 0.088 nan 8.210 nan 0.000 0.448 273 Y N 1.148 121.217 120.300 -0.385 0.000 2.481 273 Y HA 0.508 5.058 4.550 0.000 0.000 0.247 273 Y C 1.279 177.052 175.900 -0.212 0.000 1.151 273 Y CA 0.271 58.175 58.100 -0.327 0.000 1.238 273 Y CB 0.472 38.640 38.460 -0.486 0.000 1.179 273 Y HN 0.206 nan 8.280 nan 0.000 0.524 274 G N 0.887 109.638 108.800 -0.082 0.000 2.464 274 G HA2 0.077 4.037 3.960 -0.000 0.000 0.216 274 G HA3 0.077 4.037 3.960 -0.000 0.000 0.216 274 G C -0.430 174.471 174.900 0.002 0.000 1.186 274 G CA -0.557 44.522 45.100 -0.034 0.000 1.010 274 G HN 0.550 nan 8.290 nan 0.000 0.585 275 A N -0.311 122.517 122.820 0.013 0.000 2.269 275 A HA 0.825 5.145 4.320 -0.000 0.000 0.327 275 A C 0.337 177.941 177.584 0.032 0.000 1.112 275 A CA 0.224 52.276 52.037 0.025 0.000 0.865 275 A CB 0.866 19.874 19.000 0.014 0.000 1.227 275 A HN 0.830 nan 8.150 nan 0.000 0.498 276 K N 0.462 120.879 120.400 0.028 0.000 2.154 276 K HA 0.321 4.641 4.320 -0.000 0.000 0.264 276 K C -0.845 175.760 176.600 0.007 0.000 1.008 276 K CA -0.350 55.947 56.287 0.017 0.000 0.937 276 K CB 0.417 32.920 32.500 0.005 0.000 1.002 276 K HN 0.675 nan 8.250 nan 0.000 0.469 277 D N 0.866 121.266 120.400 0.001 0.000 2.362 277 D HA -0.040 4.600 4.640 -0.000 0.000 0.238 277 D C 0.546 176.845 176.300 -0.001 0.000 1.212 277 D CA 0.195 54.195 54.000 -0.001 0.000 0.902 277 D CB 0.473 41.271 40.800 -0.004 0.000 1.180 277 D HN 0.409 nan 8.370 nan 0.000 0.445 278 D N -0.764 119.635 120.400 -0.001 0.000 2.323 278 D HA -0.081 4.558 4.640 -0.000 0.000 0.209 278 D C 0.429 176.728 176.300 -0.002 0.000 0.973 278 D CA 0.455 54.455 54.000 -0.000 0.000 0.874 278 D CB -0.069 40.731 40.800 0.001 0.000 0.930 278 D HN 0.103 nan 8.370 nan 0.000 0.521 279 S N 0.823 116.521 115.700 -0.003 0.000 2.437 279 S HA 0.232 4.702 4.470 -0.000 0.000 0.304 279 S C 1.372 175.968 174.600 -0.006 0.000 1.167 279 S CA -0.567 57.631 58.200 -0.004 0.000 1.106 279 S CB 0.181 63.379 63.200 -0.004 0.000 1.099 279 S HN 0.227 nan 8.310 nan 0.000 0.524 280 G N 4.600 113.396 108.800 -0.007 0.000 3.241 280 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.199 280 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.199 280 G C 0.451 175.342 174.900 -0.015 0.000 1.210 280 G CA 0.123 45.216 45.100 -0.011 0.000 1.182 280 G HN 0.778 nan 8.290 nan 0.000 0.508 281 Q N -0.738 119.056 119.800 -0.012 0.000 2.392 281 Q HA 0.242 4.582 4.340 -0.000 0.000 0.262 281 Q C 0.549 176.539 176.000 -0.017 0.000 1.003 281 Q CA -0.086 55.714 55.803 -0.006 0.000 0.888 281 Q CB 0.993 29.732 28.738 0.002 0.000 1.260 281 Q HN 0.334 nan 8.270 nan 0.000 0.435 282 R N 0.785 121.283 120.500 -0.004 0.000 2.500 282 R HA 0.129 4.469 4.340 -0.000 0.000 0.277 282 R C -1.036 175.292 176.300 0.047 0.000 1.026 282 R CA -0.160 55.900 56.100 -0.067 0.000 1.058 282 R CB 0.475 30.719 30.300 -0.093 0.000 1.078 282 R HN 0.649 nan 8.270 nan 0.000 0.509 283 Y N 2.226 122.496 120.300 -0.050 0.000 3.091 283 Y HA -0.213 4.337 4.550 -0.001 0.000 0.189 283 Y C 0.106 175.935 175.900 -0.117 0.000 1.520 283 Y CA 0.094 58.149 58.100 -0.074 0.000 1.121 283 Y CB -1.310 37.114 38.460 -0.061 0.000 1.411 283 Y HN 0.609 nan 8.280 nan 0.000 0.459 284 L N -0.252 120.943 121.223 -0.048 0.000 2.728 284 L HA 0.609 4.949 4.340 -0.000 0.000 0.238 284 L C 0.884 177.580 176.870 -0.291 0.000 1.143 284 L CA 0.617 55.388 54.840 -0.115 0.000 0.937 284 L CB 0.450 42.467 42.059 -0.070 0.000 1.225 284 L HN 0.469 nan 8.230 nan 0.000 0.507 285 A N -1.562 121.043 122.820 -0.357 0.000 2.560 285 A HA 0.377 4.696 4.320 -0.000 0.000 0.300 285 A C -1.358 176.035 177.584 -0.319 0.000 1.062 285 A CA -0.712 50.882 52.037 -0.739 0.000 0.767 285 A CB 0.386 19.138 19.000 -0.414 0.000 1.288 285 A HN 0.081 nan 8.150 nan 0.000 0.396 286 W N 2.018 123.139 121.300 -0.299 0.000 2.747 286 W HA 0.107 4.766 4.660 -0.001 0.000 0.316 286 W C 0.700 177.153 176.519 -0.110 0.000 0.951 286 W CA 1.287 58.564 57.345 -0.114 0.000 1.160 286 W CB -0.721 28.806 29.460 0.111 0.000 1.103 286 W HN 0.938 nan 8.180 nan 0.000 0.540 287 S N 0.994 116.674 115.700 -0.032 0.000 2.900 287 S HA 0.720 5.190 4.470 -0.000 0.000 0.320 287 S C 1.093 175.439 174.600 -0.423 0.000 1.130 287 S CA -0.433 57.720 58.200 -0.079 0.000 0.863 287 S CB 1.092 64.323 63.200 0.052 0.000 1.295 287 S HN 0.508 nan 8.310 nan 0.000 0.596 288 G N 0.091 108.830 108.800 -0.103 0.000 2.459 288 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 288 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 288 G C 0.833 175.573 174.900 -0.266 0.000 1.183 288 G CA 1.064 46.108 45.100 -0.093 0.000 0.776 288 G HN 0.810 nan 8.290 nan 0.000 0.552 289 H N 0.099 119.103 119.070 -0.111 0.000 2.556 289 H HA 0.229 4.785 4.556 -0.000 0.000 0.268 289 H C 2.612 177.811 175.328 -0.214 0.000 0.996 289 H CA 0.553 56.534 56.048 -0.112 0.000 1.157 289 H CB 0.365 30.111 29.762 -0.027 0.000 1.355 289 H HN 0.271 nan 8.280 nan 0.000 0.597 290 S N -0.062 115.496 115.700 -0.237 0.000 2.440 290 S HA -0.198 4.272 4.470 -0.000 0.000 0.238 290 S C 2.278 176.765 174.600 -0.188 0.000 1.010 290 S CA 0.839 58.915 58.200 -0.207 0.000 0.972 290 S CB -0.074 62.969 63.200 -0.262 0.000 0.774 290 S HN 0.641 nan 8.310 nan 0.000 0.501 291 A N 1.953 124.607 122.820 -0.277 0.000 1.861 291 A HA 0.029 4.349 4.320 -0.000 0.000 0.212 291 A C 2.104 179.579 177.584 -0.183 0.000 1.199 291 A CA 0.498 52.375 52.037 -0.268 0.000 0.613 291 A CB -0.351 18.491 19.000 -0.263 0.000 0.846 291 A HN 0.228 nan 8.150 nan 0.000 0.446 292 R N 0.115 120.546 120.500 -0.115 0.000 2.154 292 R HA -0.195 4.145 4.340 -0.000 0.000 0.236 292 R C 2.130 178.494 176.300 0.107 0.000 1.121 292 R CA 1.763 57.894 56.100 0.052 0.000 0.915 292 R CB -1.731 28.732 30.300 0.271 0.000 0.856 292 R HN 0.377 nan 8.270 nan 0.000 0.431 293 V N 0.367 120.229 119.914 -0.086 0.000 2.220 293 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 293 V C 2.527 178.600 176.094 -0.034 0.000 1.053 293 V CA 2.435 64.585 62.300 -0.250 0.000 1.019 293 V CB -1.549 29.970 31.823 -0.507 0.000 0.646 293 V HN 0.621 nan 8.190 nan 0.000 0.455 294 G N -0.708 108.089 108.800 -0.005 0.000 2.505 294 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.220 294 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.220 294 G C 1.746 176.681 174.900 0.058 0.000 1.145 294 G CA 1.754 46.911 45.100 0.096 0.000 0.761 294 G HN 0.752 nan 8.290 nan 0.000 0.571 295 A N 1.373 124.142 122.820 -0.085 0.000 1.869 295 A HA 0.061 4.381 4.320 -0.000 0.000 0.218 295 A C 2.911 180.463 177.584 -0.053 0.000 1.203 295 A CA 3.136 55.010 52.037 -0.272 0.000 0.638 295 A CB -1.235 17.562 19.000 -0.337 0.000 0.831 295 A HN 1.102 nan 8.150 nan 0.000 0.450 296 A N -0.308 122.566 122.820 0.089 0.000 1.859 296 A HA -0.256 4.063 4.320 -0.000 0.000 0.217 296 A C 2.221 179.838 177.584 0.055 0.000 1.198 296 A CA 2.008 54.116 52.037 0.118 0.000 0.629 296 A CB -0.679 18.414 19.000 0.154 0.000 0.830 296 A HN 0.604 nan 8.150 nan 0.000 0.446 297 R N -0.325 120.213 120.500 0.062 0.000 2.113 297 R HA -0.171 4.168 4.340 -0.000 0.000 0.244 297 R C 1.842 178.176 176.300 0.057 0.000 1.142 297 R CA 1.641 57.774 56.100 0.055 0.000 0.953 297 R CB -0.693 29.646 30.300 0.065 0.000 0.860 297 R HN 0.572 nan 8.270 nan 0.000 0.438 298 D N 0.609 121.053 120.400 0.074 0.000 2.104 298 D HA -0.169 4.470 4.640 -0.000 0.000 0.194 298 D C 2.040 178.375 176.300 0.058 0.000 0.994 298 D CA 1.482 55.535 54.000 0.088 0.000 0.830 298 D CB -0.171 40.715 40.800 0.143 0.000 0.959 298 D HN 0.262 nan 8.370 nan 0.000 0.452 299 M N 0.836 120.457 119.600 0.035 0.000 2.108 299 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 299 M C 2.470 178.784 176.300 0.023 0.000 1.066 299 M CA 1.460 56.775 55.300 0.025 0.000 1.107 299 M CB -0.336 32.275 32.600 0.018 0.000 1.356 299 M HN -0.044 nan 8.290 nan 0.000 0.406 300 A N 0.596 123.427 122.820 0.020 0.000 1.940 300 A HA -0.172 4.147 4.320 -0.000 0.000 0.219 300 A C 2.173 179.766 177.584 0.016 0.000 1.176 300 A CA 1.603 53.646 52.037 0.009 0.000 0.631 300 A CB -0.658 18.342 19.000 0.001 0.000 0.814 300 A HN 0.470 nan 8.150 nan 0.000 0.446 301 R N -0.806 119.711 120.500 0.029 0.000 2.189 301 R HA 0.047 4.387 4.340 -0.000 0.000 0.218 301 R C 2.204 178.523 176.300 0.031 0.000 1.074 301 R CA 0.905 57.025 56.100 0.032 0.000 0.991 301 R CB -0.298 30.029 30.300 0.045 0.000 0.883 301 R HN 0.516 nan 8.270 nan 0.000 0.457 302 A N 0.144 122.984 122.820 0.032 0.000 2.072 302 A HA 0.167 4.487 4.320 -0.000 0.000 0.216 302 A C 1.471 179.068 177.584 0.021 0.000 1.156 302 A CA 1.121 53.177 52.037 0.031 0.000 0.701 302 A CB 0.087 19.108 19.000 0.035 0.000 0.816 302 A HN 0.424 nan 8.150 nan 0.000 0.458 303 G N -1.694 107.115 108.800 0.016 0.000 2.143 303 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.175 303 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.175 303 G C 0.036 174.940 174.900 0.007 0.000 1.004 303 G CA -0.117 44.989 45.100 0.010 0.000 0.671 303 G HN 0.732 nan 8.290 nan 0.000 0.512 304 V N 2.426 122.345 119.914 0.009 0.000 2.529 304 V HA 0.420 4.539 4.120 -0.000 0.000 0.292 304 V C 1.520 177.616 176.094 0.002 0.000 1.028 304 V CA 0.351 62.656 62.300 0.008 0.000 1.074 304 V CB 1.043 32.873 31.823 0.012 0.000 0.958 304 V HN 1.147 nan 8.190 nan 0.000 0.481 305 S N 4.876 120.577 115.700 0.001 0.000 2.552 305 S HA 0.064 4.534 4.470 -0.000 0.000 0.289 305 S C 1.060 175.656 174.600 -0.006 0.000 1.304 305 S CA -0.494 57.704 58.200 -0.004 0.000 1.063 305 S CB 0.344 63.543 63.200 -0.002 0.000 0.848 305 S HN 0.475 nan 8.310 nan 0.000 0.499 306 I N 3.890 124.449 120.570 -0.018 0.000 2.236 306 I HA -0.099 4.071 4.170 -0.000 0.000 0.249 306 I C -0.346 175.765 176.117 -0.010 0.000 1.102 306 I CA 1.090 62.372 61.300 -0.030 0.000 1.365 306 I CB -1.226 36.744 38.000 -0.050 0.000 1.051 306 I HN 0.691 nan 8.210 nan 0.000 0.420 307 P HA -0.163 nan 4.420 nan 0.000 0.217 307 P C 1.573 178.890 177.300 0.028 0.000 1.151 307 P CA 1.439 64.546 63.100 0.012 0.000 0.828 307 P CB 0.028 31.730 31.700 0.004 0.000 0.788 308 E N -0.019 120.193 120.200 0.020 0.000 2.051 308 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 308 E C 2.208 178.837 176.600 0.048 0.000 0.991 308 E CA 0.932 57.347 56.400 0.024 0.000 0.799 308 E CB -0.523 29.185 29.700 0.014 0.000 0.748 308 E HN 0.195 nan 8.360 nan 0.000 0.449 309 I N 0.493 121.097 120.570 0.056 0.000 2.335 309 I HA -0.302 3.867 4.170 -0.000 0.000 0.251 309 I C 2.276 178.535 176.117 0.237 0.000 1.129 309 I CA 0.998 62.362 61.300 0.106 0.000 1.402 309 I CB -0.125 37.905 38.000 0.050 0.000 1.069 309 I HN 0.226 nan 8.210 nan 0.000 0.424 310 M N -0.154 119.564 119.600 0.196 0.000 2.349 310 M HA -0.157 4.323 4.480 -0.000 0.000 0.266 310 M C 2.123 178.562 176.300 0.233 0.000 1.076 310 M CA 1.262 56.763 55.300 0.335 0.000 1.126 310 M CB -0.158 32.552 32.600 0.183 0.000 1.392 310 M HN 0.241 nan 8.290 nan 0.000 0.440 311 Q N 0.189 120.050 119.800 0.103 0.000 2.424 311 Q HA 0.206 4.546 4.340 -0.000 0.000 0.204 311 Q C 1.649 177.635 176.000 -0.022 0.000 0.933 311 Q CA 1.101 56.917 55.803 0.023 0.000 0.929 311 Q CB -0.458 28.284 28.738 0.007 0.000 1.037 311 Q HN 0.318 nan 8.270 nan 0.000 0.511 312 A N 1.078 123.903 122.820 0.009 0.000 1.873 312 A HA 0.121 4.441 4.320 -0.000 0.000 0.215 312 A C 2.189 179.682 177.584 -0.153 0.000 1.186 312 A CA 1.273 53.282 52.037 -0.046 0.000 0.616 312 A CB -1.016 17.984 19.000 0.000 0.000 0.823 312 A HN 0.526 nan 8.150 nan 0.000 0.442 313 G N -2.167 106.500 108.800 -0.221 0.000 3.088 313 G HA2 0.396 4.356 3.960 -0.000 0.000 0.217 313 G HA3 0.396 4.356 3.960 -0.000 0.000 0.217 313 G C 0.991 175.406 174.900 -0.808 0.000 1.159 313 G CA 0.525 45.189 45.100 -0.727 0.000 0.760 313 G HN 1.630 nan 8.290 nan 0.000 0.550 314 G N -0.612 107.953 108.800 -0.392 0.000 2.256 314 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.272 314 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.272 314 G C 0.327 175.084 174.900 -0.239 0.000 1.076 314 G CA -0.077 44.857 45.100 -0.277 0.000 0.882 314 G HN 0.244 nan 8.290 nan 0.000 0.497 315 W N -1.598 119.682 121.300 -0.034 0.000 2.225 315 W HA 0.708 5.368 4.660 -0.000 0.000 0.377 315 W C 1.324 177.817 176.519 -0.043 0.000 1.418 315 W CA 0.306 57.627 57.345 -0.041 0.000 1.562 315 W CB 1.252 30.677 29.460 -0.059 0.000 1.297 315 W HN 0.513 nan 8.180 nan 0.000 0.686 316 T N -2.527 112.171 114.554 0.240 0.000 3.200 316 T HA 0.036 4.385 4.350 -0.000 0.000 0.259 316 T C -0.129 174.600 174.700 0.048 0.000 0.855 316 T CA -0.134 62.027 62.100 0.101 0.000 0.865 316 T CB -0.624 68.282 68.868 0.063 0.000 1.270 316 T HN 0.319 nan 8.240 nan 0.000 0.563 317 N N 3.284 122.012 118.700 0.046 0.000 2.719 317 N HA 0.225 4.965 4.740 -0.000 0.000 0.243 317 N C 1.557 176.988 175.510 -0.132 0.000 1.104 317 N CA 0.301 53.329 53.050 -0.037 0.000 0.981 317 N CB 1.857 40.323 38.487 -0.035 0.000 1.290 317 N HN 0.379 nan 8.380 nan 0.000 0.513 318 V N 1.513 121.354 119.914 -0.123 0.000 2.828 318 V HA -0.246 3.874 4.120 -0.000 0.000 0.260 318 V C 1.964 177.914 176.094 -0.240 0.000 1.101 318 V CA 1.683 63.870 62.300 -0.187 0.000 1.123 318 V CB -0.510 31.239 31.823 -0.123 0.000 0.704 318 V HN 0.593 nan 8.190 nan 0.000 0.493 319 N N 0.691 119.269 118.700 -0.204 0.000 2.270 319 N HA -0.156 4.584 4.740 -0.000 0.000 0.181 319 N C 1.763 177.089 175.510 -0.307 0.000 1.016 319 N CA 1.898 54.824 53.050 -0.207 0.000 0.870 319 N CB -0.434 37.964 38.487 -0.148 0.000 0.979 319 N HN 0.477 nan 8.380 nan 0.000 0.431 320 I N 1.452 121.791 120.570 -0.385 0.000 2.113 320 I HA -0.168 4.002 4.170 -0.000 0.000 0.238 320 I C 2.477 178.055 176.117 -0.898 0.000 1.070 320 I CA 0.645 61.591 61.300 -0.589 0.000 1.332 320 I CB -1.184 36.481 38.000 -0.559 0.000 1.044 320 I HN -0.039 nan 8.210 nan 0.000 0.402 321 V N 0.779 120.110 119.914 -0.972 0.000 2.380 321 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 321 V C 2.517 178.283 176.094 -0.546 0.000 1.063 321 V CA 1.414 63.133 62.300 -0.968 0.000 1.055 321 V CB -0.559 30.763 31.823 -0.835 0.000 0.657 321 V HN 0.364 nan 8.190 nan 0.000 0.455 322 M N -0.537 118.822 119.600 -0.402 0.000 2.632 322 M HA -0.072 4.408 4.480 -0.000 0.000 0.256 322 M C 1.661 177.833 176.300 -0.214 0.000 1.080 322 M CA 1.079 56.230 55.300 -0.248 0.000 1.084 322 M CB -1.712 30.773 32.600 -0.191 0.000 1.439 322 M HN 0.512 nan 8.290 nan 0.000 0.509 323 N N -1.124 117.397 118.700 -0.297 0.000 2.387 323 N HA -0.059 4.681 4.740 -0.000 0.000 0.176 323 N C 0.929 176.428 175.510 -0.019 0.000 1.022 323 N CA 0.332 53.274 53.050 -0.180 0.000 0.883 323 N CB 0.227 38.579 38.487 -0.225 0.000 1.019 323 N HN 0.197 nan 8.380 nan 0.000 0.435 324 Y N 1.231 121.421 120.300 -0.183 0.000 2.616 324 Y HA 0.063 4.613 4.550 -0.000 0.000 0.296 324 Y C 1.705 177.541 175.900 -0.106 0.000 1.154 324 Y CA 0.145 58.160 58.100 -0.143 0.000 1.325 324 Y CB -0.491 37.871 38.460 -0.162 0.000 1.007 324 Y HN 0.224 nan 8.280 nan 0.000 0.542 325 I N -2.116 118.470 120.570 0.026 0.000 4.310 325 I HA 0.199 4.369 4.170 -0.000 0.000 0.328 325 I C 1.908 178.013 176.117 -0.019 0.000 1.406 325 I CA -0.188 61.113 61.300 0.001 0.000 1.174 325 I CB 0.013 37.999 38.000 -0.023 0.000 1.279 325 I HN -0.115 nan 8.210 nan 0.000 0.471 326 R N 2.962 123.445 120.500 -0.029 0.000 2.174 326 R HA -0.227 4.112 4.340 -0.000 0.000 0.253 326 R C 0.574 176.859 176.300 -0.024 0.000 1.165 326 R CA 2.577 58.654 56.100 -0.037 0.000 0.984 326 R CB -1.243 29.033 30.300 -0.040 0.000 0.873 326 R HN 0.730 nan 8.270 nan 0.000 0.456 327 N N -0.029 118.664 118.700 -0.012 0.000 2.328 327 N HA 0.216 4.956 4.740 -0.000 0.000 0.247 327 N C -0.261 175.249 175.510 -0.000 0.000 1.165 327 N CA -0.419 52.627 53.050 -0.007 0.000 0.873 327 N CB 0.468 38.952 38.487 -0.005 0.000 1.125 327 N HN 0.107 nan 8.380 nan 0.000 0.513 328 L N -0.529 120.694 121.223 -0.000 0.000 2.454 328 L HA 0.278 4.618 4.340 -0.000 0.000 0.256 328 L C 0.892 177.763 176.870 0.002 0.000 1.136 328 L CA -0.595 54.249 54.840 0.006 0.000 0.804 328 L CB 0.729 42.792 42.059 0.008 0.000 1.181 328 L HN 0.195 nan 8.230 nan 0.000 0.469 329 D N -0.642 119.762 120.400 0.006 0.000 2.323 329 D HA -0.083 4.557 4.640 -0.000 0.000 0.209 329 D C 1.905 178.205 176.300 0.000 0.000 0.973 329 D CA 1.137 55.139 54.000 0.004 0.000 0.874 329 D CB 0.430 41.235 40.800 0.007 0.000 0.930 329 D HN 0.630 nan 8.370 nan 0.000 0.521 330 S N 0.774 116.474 115.700 0.001 0.000 2.406 330 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 330 S C 1.062 175.656 174.600 -0.009 0.000 1.020 330 S CA 0.620 58.818 58.200 -0.003 0.000 0.965 330 S CB 0.031 63.231 63.200 -0.001 0.000 0.798 330 S HN 0.117 nan 8.310 nan 0.000 0.488 331 E N 2.184 122.376 120.200 -0.013 0.000 3.012 331 E HA 0.178 4.528 4.350 -0.000 0.000 0.228 331 E C 0.365 176.954 176.600 -0.019 0.000 1.184 331 E CA 0.172 56.560 56.400 -0.020 0.000 1.407 331 E CB 0.166 29.849 29.700 -0.029 0.000 1.438 331 E HN 0.725 nan 8.360 nan 0.000 0.435 332 T N -2.509 112.037 114.554 -0.014 0.000 3.060 332 T HA 0.370 4.720 4.350 -0.000 0.000 0.249 332 T C 0.965 175.656 174.700 -0.015 0.000 1.079 332 T CA 0.320 62.412 62.100 -0.014 0.000 1.013 332 T CB 0.474 69.337 68.868 -0.009 0.000 0.975 332 T HN 0.400 nan 8.240 nan 0.000 0.518 333 G N 0.064 108.854 108.800 -0.016 0.000 2.541 333 G HA2 0.315 4.274 3.960 -0.000 0.000 0.686 333 G HA3 0.315 4.274 3.960 -0.000 0.000 0.686 333 G C 0.472 175.364 174.900 -0.014 0.000 1.286 333 G CA -0.451 44.639 45.100 -0.017 0.000 0.894 333 G HN 0.758 nan 8.290 nan 0.000 0.575 334 A N -0.492 122.320 122.820 -0.014 0.000 2.030 334 A HA 0.350 4.669 4.320 -0.000 0.000 0.215 334 A C 2.387 179.965 177.584 -0.010 0.000 1.164 334 A CA 2.106 54.136 52.037 -0.012 0.000 0.697 334 A CB -0.252 18.741 19.000 -0.012 0.000 0.827 334 A HN 0.684 nan 8.150 nan 0.000 0.457 335 M N -0.322 119.272 119.600 -0.011 0.000 2.319 335 M HA -0.040 4.439 4.480 -0.000 0.000 0.265 335 M C 2.068 178.363 176.300 -0.008 0.000 1.068 335 M CA 0.986 56.280 55.300 -0.009 0.000 1.118 335 M CB -0.944 31.650 32.600 -0.010 0.000 1.395 335 M HN 0.242 nan 8.290 nan 0.000 0.435 336 V N -0.096 119.813 119.914 -0.008 0.000 2.261 336 V HA -0.272 3.847 4.120 -0.000 0.000 0.246 336 V C 2.528 178.618 176.094 -0.005 0.000 1.047 336 V CA 1.804 64.100 62.300 -0.006 0.000 1.015 336 V CB -0.684 31.135 31.823 -0.007 0.000 0.642 336 V HN 0.421 nan 8.190 nan 0.000 0.446 337 R N -0.653 119.843 120.500 -0.006 0.000 2.094 337 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 337 R C 2.232 178.529 176.300 -0.005 0.000 1.137 337 R CA 1.889 57.986 56.100 -0.005 0.000 0.943 337 R CB -0.453 29.843 30.300 -0.006 0.000 0.850 337 R HN 0.325 nan 8.270 nan 0.000 0.433 338 L N 0.709 121.929 121.223 -0.005 0.000 2.079 338 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 338 L C 2.053 178.921 176.870 -0.004 0.000 1.081 338 L CA 1.561 56.398 54.840 -0.005 0.000 0.752 338 L CB -0.414 41.642 42.059 -0.006 0.000 0.896 338 L HN 0.286 nan 8.230 nan 0.000 0.433 339 L N -1.342 119.878 121.223 -0.004 0.000 2.376 339 L HA -0.121 4.219 4.340 -0.000 0.000 0.219 339 L C 1.912 178.780 176.870 -0.003 0.000 1.133 339 L CA 0.739 55.576 54.840 -0.004 0.000 0.816 339 L CB -0.240 41.816 42.059 -0.004 0.000 0.933 339 L HN 0.394 nan 8.230 nan 0.000 0.449 340 E N -1.403 118.796 120.200 -0.003 0.000 2.413 340 E HA 0.062 4.412 4.350 -0.000 0.000 0.203 340 E C -0.448 176.151 176.600 -0.001 0.000 0.957 340 E CA -0.139 56.260 56.400 -0.002 0.000 0.950 340 E CB 0.614 30.313 29.700 -0.001 0.000 0.957 340 E HN 0.290 nan 8.360 nan 0.000 0.497 341 D N 0.000 120.399 120.400 -0.002 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683