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 1q51_1_J DATA FIRST_RESID 18 DATA SEQUENCE NPFDAKAWRL VDGFDDLTDI TYHRHVDDAT VRVAFNRPEV RNAFRPHTVD DATA SEQUENCE ELYRVLDHAR MSPDVGVVLL TGNGPSPKDG GWAFCSGGDQ XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLHIL EVQRLIRFMP KVVICLVNGW AAGGGHSLHV DATA SEQUENCE VCDLTLASRE YARFKQTDAD VGSFDGGYGS AYLARQVGQK FAREIFFLGR DATA SEQUENCE TYTAEQMHQM GAVNAVAEHA ELETVGLQWA AEINAKSPQA QRMLKFAFNL DATA SEQUENCE LDDGLVGQQL FAGEATRLAY MTDEAVEGRD AFLQKRPPDW SPFPRYF 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.559 175.510 0.082 0.000 1.280 18 N CA 0.000 53.215 53.050 0.275 0.000 0.885 18 N CB 0.000 38.709 38.487 0.371 0.000 1.341 19 P HA 0.034 nan 4.420 nan 0.000 0.220 19 P C 0.268 177.625 177.300 0.096 0.000 1.148 19 P CA 0.651 63.684 63.100 -0.111 0.000 0.803 19 P CB 0.032 31.576 31.700 -0.260 0.000 0.782 20 F N 1.592 121.559 119.950 0.028 0.000 2.472 20 F HA 0.227 4.754 4.527 0.000 0.000 0.364 20 F C 0.125 175.988 175.800 0.105 0.000 1.090 20 F CA -1.126 56.910 58.000 0.060 0.000 1.188 20 F CB 0.041 39.052 39.000 0.018 0.000 1.105 20 F HN -0.253 nan 8.300 nan 0.000 0.536 21 D N 5.440 125.580 120.400 -0.433 0.000 2.454 21 D HA 0.367 5.007 4.640 -0.000 0.000 0.225 21 D C 0.801 176.662 176.300 -0.731 0.000 1.081 21 D CA 0.013 53.760 54.000 -0.422 0.000 0.864 21 D CB 1.344 42.040 40.800 -0.175 0.000 1.040 21 D HN 0.652 nan 8.370 nan 0.000 0.517 22 A N 4.744 127.076 122.820 -0.814 0.000 1.986 22 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 22 A C 1.978 179.433 177.584 -0.215 0.000 1.171 22 A CA 1.234 52.956 52.037 -0.526 0.000 0.640 22 A CB -0.332 18.608 19.000 -0.099 0.000 0.811 22 A HN 0.601 nan 8.150 nan 0.000 0.451 23 K N -0.716 119.561 120.400 -0.205 0.000 2.280 23 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 23 K C 1.872 178.315 176.600 -0.263 0.000 1.047 23 K CA 0.922 57.107 56.287 -0.170 0.000 0.942 23 K CB -0.194 32.219 32.500 -0.145 0.000 0.739 23 K HN 0.491 nan 8.250 nan 0.000 0.457 24 A N -0.267 122.316 122.820 -0.395 0.000 2.178 24 A HA 0.018 4.338 4.320 -0.000 0.000 0.211 24 A C -0.202 176.792 177.584 -0.983 0.000 1.157 24 A CA 0.011 51.591 52.037 -0.762 0.000 0.780 24 A CB 0.007 18.532 19.000 -0.792 0.000 0.828 24 A HN 0.228 nan 8.150 nan 0.000 0.476 25 W N -0.475 120.686 121.300 -0.231 0.000 2.736 25 W HA 0.675 5.334 4.660 -0.001 0.000 0.335 25 W C -0.051 176.503 176.519 0.057 0.000 1.059 25 W CA -0.787 56.517 57.345 -0.067 0.000 1.226 25 W CB 1.210 30.630 29.460 -0.068 0.000 1.416 25 W HN -0.174 nan 8.180 nan 0.000 0.505 26 R N 2.290 123.014 120.500 0.373 0.000 2.670 26 R HA 0.516 4.856 4.340 -0.000 0.000 0.289 26 R C -0.560 175.901 176.300 0.267 0.000 0.965 26 R CA -1.334 54.928 56.100 0.269 0.000 0.899 26 R CB 1.735 32.103 30.300 0.114 0.000 1.173 26 R HN 0.564 nan 8.270 nan 0.000 0.456 27 L N 1.587 122.896 121.223 0.144 0.000 2.506 27 L HA 0.082 4.422 4.340 -0.000 0.000 0.281 27 L C 0.299 177.113 176.870 -0.093 0.000 1.228 27 L CA -0.058 54.734 54.840 -0.080 0.000 0.850 27 L CB 0.326 42.349 42.059 -0.061 0.000 1.110 27 L HN 0.132 nan 8.230 nan 0.000 0.496 28 V N 1.970 121.748 119.914 -0.225 0.000 2.498 28 V HA 0.076 4.196 4.120 -0.000 0.000 0.279 28 V C -0.123 175.971 176.094 0.001 0.000 1.048 28 V CA -0.726 61.444 62.300 -0.216 0.000 0.967 28 V CB 1.314 32.714 31.823 -0.706 0.000 0.988 28 V HN 0.612 nan 8.190 nan 0.000 0.473 29 D N 3.612 124.034 120.400 0.037 0.000 2.425 29 D HA 0.407 5.047 4.640 -0.000 0.000 0.247 29 D C 1.090 177.417 176.300 0.045 0.000 1.147 29 D CA 1.483 55.511 54.000 0.047 0.000 0.879 29 D CB 1.125 41.946 40.800 0.036 0.000 1.179 29 D HN 0.961 nan 8.370 nan 0.000 0.456 30 G N 1.339 110.113 108.800 -0.044 0.000 2.159 30 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.227 30 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.227 30 G C 0.320 174.912 174.900 -0.512 0.000 0.986 30 G CA -0.489 44.456 45.100 -0.259 0.000 0.651 30 G HN 0.408 nan 8.290 nan 0.000 0.523 31 F N 1.140 121.058 119.950 -0.054 0.000 2.835 31 F HA 0.320 4.847 4.527 0.000 0.000 0.342 31 F C 1.213 176.995 175.800 -0.030 0.000 1.202 31 F CA -0.558 57.422 58.000 -0.032 0.000 1.240 31 F CB 0.687 39.690 39.000 0.004 0.000 1.005 31 F HN 0.011 nan 8.300 nan 0.000 0.507 32 D N 0.554 120.985 120.400 0.052 0.000 2.264 32 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 32 D C 1.587 177.910 176.300 0.039 0.000 0.966 32 D CA 1.220 55.241 54.000 0.036 0.000 0.864 32 D CB -0.009 40.797 40.800 0.009 0.000 0.933 32 D HN 0.448 nan 8.370 nan 0.000 0.499 33 D N 0.377 120.800 120.400 0.039 0.000 2.349 33 D HA -0.071 4.569 4.640 -0.000 0.000 0.224 33 D C 0.777 177.134 176.300 0.094 0.000 1.029 33 D CA -0.120 53.911 54.000 0.052 0.000 0.879 33 D CB -0.300 40.520 40.800 0.033 0.000 0.906 33 D HN 0.169 nan 8.370 nan 0.000 0.528 34 L N 1.398 122.684 121.223 0.104 0.000 2.410 34 L HA 0.120 4.460 4.340 -0.000 0.000 0.273 34 L C 1.800 178.718 176.870 0.081 0.000 1.144 34 L CA 0.223 55.121 54.840 0.097 0.000 0.863 34 L CB 1.166 43.271 42.059 0.077 0.000 1.140 34 L HN 0.079 nan 8.230 nan 0.000 0.463 35 T N -3.240 111.385 114.554 0.118 0.000 3.026 35 T HA 0.064 4.414 4.350 -0.000 0.000 0.245 35 T C 0.871 175.615 174.700 0.074 0.000 1.004 35 T CA -0.021 62.145 62.100 0.110 0.000 1.069 35 T CB 0.210 69.175 68.868 0.162 0.000 1.005 35 T HN 0.447 nan 8.240 nan 0.000 0.472 36 D N 0.728 121.160 120.400 0.054 0.000 2.369 36 D HA 0.353 4.993 4.640 -0.000 0.000 0.211 36 D C -0.009 176.280 176.300 -0.018 0.000 1.077 36 D CA 0.076 54.098 54.000 0.036 0.000 0.842 36 D CB 0.629 41.459 40.800 0.051 0.000 0.947 36 D HN 0.372 nan 8.370 nan 0.000 0.509 37 I N 0.510 121.035 120.570 -0.074 0.000 2.802 37 I HA 0.213 4.383 4.170 -0.000 0.000 0.298 37 I C -0.061 175.984 176.117 -0.121 0.000 1.176 37 I CA -0.674 60.533 61.300 -0.155 0.000 1.025 37 I CB 1.990 39.838 38.000 -0.253 0.000 1.243 37 I HN -0.229 nan 8.210 nan 0.000 0.424 38 T N 1.397 115.871 114.554 -0.133 0.000 2.912 38 T HA 0.671 5.021 4.350 -0.000 0.000 0.288 38 T C -1.216 173.429 174.700 -0.091 0.000 1.030 38 T CA -0.715 61.318 62.100 -0.111 0.000 1.020 38 T CB 2.480 71.308 68.868 -0.066 0.000 1.056 38 T HN 0.410 nan 8.240 nan 0.000 0.480 39 Y N 1.783 121.863 120.300 -0.366 0.000 2.301 39 Y HA 0.467 5.017 4.550 -0.000 0.000 0.325 39 Y C -1.534 174.122 175.900 -0.407 0.000 1.103 39 Y CA -1.514 56.370 58.100 -0.361 0.000 1.182 39 Y CB 0.606 38.776 38.460 -0.482 0.000 1.139 39 Y HN 0.947 nan 8.280 nan 0.000 0.443 40 H N 2.713 121.728 119.070 -0.091 0.000 2.679 40 H HA 0.736 5.293 4.556 0.000 0.000 0.367 40 H C -0.795 174.589 175.328 0.093 0.000 1.162 40 H CA -1.037 55.000 56.048 -0.019 0.000 1.181 40 H CB 1.644 31.491 29.762 0.142 0.000 1.693 40 H HN 0.466 nan 8.280 nan 0.000 0.538 41 R N 0.899 121.579 120.500 0.300 0.000 2.532 41 R HA 0.236 4.576 4.340 -0.000 0.000 0.295 41 R C -0.781 175.799 176.300 0.467 0.000 0.968 41 R CA -0.600 55.701 56.100 0.334 0.000 0.916 41 R CB 0.487 30.854 30.300 0.112 0.000 1.124 41 R HN 0.761 nan 8.270 nan 0.000 0.463 42 H N 3.449 122.641 119.070 0.202 0.000 2.690 42 H HA 0.043 4.598 4.556 -0.000 0.000 0.365 42 H C 0.985 176.223 175.328 -0.150 0.000 1.142 42 H CA 0.745 56.623 56.048 -0.284 0.000 1.417 42 H CB 1.310 30.766 29.762 -0.509 0.000 1.446 42 H HN 0.531 nan 8.280 nan 0.000 0.599 43 V N 1.501 121.039 119.914 -0.627 0.000 2.407 43 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 43 V C 1.003 177.025 176.094 -0.120 0.000 1.055 43 V CA 2.043 64.152 62.300 -0.319 0.000 1.049 43 V CB -0.146 31.460 31.823 -0.363 0.000 0.662 43 V HN 0.712 nan 8.190 nan 0.000 0.455 44 D N -0.963 119.452 120.400 0.026 0.000 2.597 44 D HA 0.119 4.759 4.640 -0.000 0.000 0.261 44 D C 0.100 176.472 176.300 0.119 0.000 1.023 44 D CA 0.162 54.217 54.000 0.092 0.000 0.927 44 D CB -0.047 40.795 40.800 0.069 0.000 1.168 44 D HN 0.442 nan 8.370 nan 0.000 0.491 45 D N 0.991 121.511 120.400 0.201 0.000 2.329 45 D HA 0.368 5.007 4.640 -0.000 0.000 0.246 45 D C 0.239 176.554 176.300 0.025 0.000 1.111 45 D CA -0.320 53.669 54.000 -0.018 0.000 0.941 45 D CB 1.094 41.717 40.800 -0.294 0.000 1.169 45 D HN -0.030 nan 8.370 nan 0.000 0.441 46 A N 1.346 124.173 122.820 0.011 0.000 3.029 46 A HA 0.334 4.654 4.320 -0.000 0.000 0.251 46 A C -0.057 177.565 177.584 0.063 0.000 1.749 46 A CA -0.005 52.057 52.037 0.041 0.000 1.386 46 A CB -0.720 18.295 19.000 0.026 0.000 1.043 46 A HN 0.342 nan 8.150 nan 0.000 0.638 47 T N 0.072 114.689 114.554 0.104 0.000 2.912 47 T HA 0.550 4.900 4.350 -0.000 0.000 0.299 47 T C -0.225 174.678 174.700 0.339 0.000 1.052 47 T CA -0.361 61.843 62.100 0.174 0.000 0.996 47 T CB 1.716 70.651 68.868 0.112 0.000 1.070 47 T HN 0.707 nan 8.240 nan 0.000 0.465 48 V N 0.760 120.875 119.914 0.335 0.000 2.919 48 V HA 0.799 4.919 4.120 -0.000 0.000 0.316 48 V C -0.404 175.851 176.094 0.269 0.000 1.077 48 V CA -1.333 61.195 62.300 0.380 0.000 0.977 48 V CB 1.919 33.941 31.823 0.332 0.000 1.039 48 V HN 0.863 nan 8.190 nan 0.000 0.441 49 R N 1.679 122.204 120.500 0.042 0.000 2.360 49 R HA 0.756 5.096 4.340 -0.000 0.000 0.318 49 R C -1.914 174.343 176.300 -0.071 0.000 0.950 49 R CA -0.431 55.507 56.100 -0.270 0.000 0.837 49 R CB 1.872 31.505 30.300 -1.112 0.000 1.165 49 R HN 0.763 nan 8.270 nan 0.000 0.458 50 V N 3.504 123.367 119.914 -0.085 0.000 2.409 50 V HA 0.740 4.860 4.120 -0.000 0.000 0.291 50 V C -0.543 175.441 176.094 -0.183 0.000 1.020 50 V CA -0.658 61.551 62.300 -0.151 0.000 0.848 50 V CB 1.461 33.144 31.823 -0.233 0.000 0.990 50 V HN 0.907 nan 8.190 nan 0.000 0.430 51 A N 4.300 126.990 122.820 -0.217 0.000 2.455 51 A HA 0.846 5.166 4.320 -0.000 0.000 0.300 51 A C -0.870 176.575 177.584 -0.231 0.000 1.040 51 A CA -0.566 51.372 52.037 -0.166 0.000 0.697 51 A CB 0.885 19.832 19.000 -0.089 0.000 1.265 51 A HN 0.589 nan 8.150 nan 0.000 0.407 52 F N 1.563 121.487 119.950 -0.043 0.000 2.608 52 F HA 0.114 4.641 4.527 -0.000 0.000 0.380 52 F C 1.303 177.071 175.800 -0.054 0.000 1.083 52 F CA 0.994 58.953 58.000 -0.067 0.000 1.266 52 F CB 0.659 39.593 39.000 -0.109 0.000 1.076 52 F HN 0.697 nan 8.300 nan 0.000 0.574 53 N N 2.763 121.523 118.700 0.099 0.000 2.553 53 N HA 0.230 4.970 4.740 -0.000 0.000 0.298 53 N C -0.840 174.694 175.510 0.039 0.000 1.596 53 N CA -0.277 52.794 53.050 0.034 0.000 0.910 53 N CB 0.168 38.647 38.487 -0.013 0.000 1.336 53 N HN 0.451 nan 8.380 nan 0.000 0.497 54 R N 0.350 120.883 120.500 0.055 0.000 2.782 54 R HA 0.267 4.607 4.340 -0.000 0.000 0.293 54 R C -1.889 174.402 176.300 -0.015 0.000 1.333 54 R CA -1.208 54.903 56.100 0.018 0.000 1.479 54 R CB 1.049 31.366 30.300 0.028 0.000 1.306 54 R HN 0.169 nan 8.270 nan 0.000 0.654 55 P HA -0.166 nan 4.420 nan 0.000 0.222 55 P C 0.168 177.419 177.300 -0.081 0.000 1.147 55 P CA 1.218 64.284 63.100 -0.057 0.000 0.790 55 P CB 0.464 32.112 31.700 -0.087 0.000 0.780 56 E N 0.385 120.542 120.200 -0.072 0.000 2.204 56 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 56 E C 1.463 178.015 176.600 -0.081 0.000 0.990 56 E CA 1.051 57.406 56.400 -0.076 0.000 0.821 56 E CB -0.948 28.716 29.700 -0.060 0.000 0.750 56 E HN 0.278 nan 8.360 nan 0.000 0.477 57 V N -2.176 117.689 119.914 -0.081 0.000 2.940 57 V HA 0.444 4.564 4.120 -0.000 0.000 0.366 57 V C 0.209 176.228 176.094 -0.126 0.000 1.353 57 V CA -0.679 61.560 62.300 -0.101 0.000 1.232 57 V CB -0.576 31.191 31.823 -0.094 0.000 1.278 57 V HN 0.125 nan 8.190 nan 0.000 0.546 58 R N 1.617 122.051 120.500 -0.111 0.000 3.651 58 R HA -0.213 4.127 4.340 -0.000 0.000 0.292 58 R C 0.642 176.862 176.300 -0.133 0.000 1.161 58 R CA 0.867 56.904 56.100 -0.106 0.000 0.787 58 R CB -2.306 27.899 30.300 -0.159 0.000 1.249 58 R HN 0.752 nan 8.270 nan 0.000 0.476 59 N N -2.760 115.871 118.700 -0.114 0.000 2.725 59 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 59 N C -0.252 175.075 175.510 -0.305 0.000 1.103 59 N CA 1.350 54.314 53.050 -0.143 0.000 0.707 59 N CB -1.080 37.334 38.487 -0.123 0.000 1.043 59 N HN 0.627 nan 8.380 nan 0.000 0.553 60 A N 0.316 122.983 122.820 -0.256 0.000 2.498 60 A HA 0.397 4.717 4.320 -0.000 0.000 0.239 60 A C 0.417 177.875 177.584 -0.211 0.000 1.068 60 A CA -0.106 51.724 52.037 -0.346 0.000 0.766 60 A CB -0.074 18.753 19.000 -0.287 0.000 1.003 60 A HN 0.320 nan 8.150 nan 0.000 0.497 61 F N 1.065 120.919 119.950 -0.160 0.000 2.415 61 F HA 0.686 5.213 4.527 -0.000 0.000 0.348 61 F C 0.486 176.275 175.800 -0.018 0.000 1.119 61 F CA -1.222 56.753 58.000 -0.042 0.000 1.069 61 F CB 0.838 39.855 39.000 0.028 0.000 1.124 61 F HN 0.745 nan 8.300 nan 0.000 0.472 62 R N 2.913 123.535 120.500 0.205 0.000 2.607 62 R HA 0.585 4.925 4.340 -0.000 0.000 0.261 62 R C -2.412 174.010 176.300 0.204 0.000 1.051 62 R CA -1.719 54.475 56.100 0.157 0.000 1.110 62 R CB 0.032 30.394 30.300 0.105 0.000 1.158 62 R HN 0.281 nan 8.270 nan 0.000 0.543 63 P HA -0.222 nan 4.420 nan 0.000 0.216 63 P C 0.873 178.257 177.300 0.141 0.000 1.153 63 P CA 1.545 64.740 63.100 0.159 0.000 0.858 63 P CB -0.107 31.680 31.700 0.144 0.000 0.789 64 H N -0.678 118.432 119.070 0.067 0.000 2.387 64 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 64 H C 1.493 176.842 175.328 0.034 0.000 1.090 64 H CA 2.264 58.340 56.048 0.047 0.000 1.332 64 H CB -0.848 28.938 29.762 0.040 0.000 1.386 64 H HN -0.011 nan 8.280 nan 0.000 0.516 65 T N -0.289 114.242 114.554 -0.039 0.000 2.708 65 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 65 T C 2.275 176.888 174.700 -0.143 0.000 1.037 65 T CA 1.529 63.588 62.100 -0.068 0.000 1.146 65 T CB -0.617 68.351 68.868 0.166 0.000 0.865 65 T HN 0.171 nan 8.240 nan 0.000 0.435 66 V N 1.746 121.575 119.914 -0.142 0.000 2.343 66 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 66 V C 2.287 178.123 176.094 -0.430 0.000 1.051 66 V CA 1.842 63.942 62.300 -0.334 0.000 1.036 66 V CB -0.845 30.747 31.823 -0.386 0.000 0.654 66 V HN 0.423 nan 8.190 nan 0.000 0.451 67 D N -0.052 120.146 120.400 -0.337 0.000 2.127 67 D HA -0.221 4.419 4.640 -0.000 0.000 0.190 67 D C 2.295 178.515 176.300 -0.133 0.000 1.000 67 D CA 1.936 55.827 54.000 -0.182 0.000 0.839 67 D CB -0.083 40.688 40.800 -0.048 0.000 0.955 67 D HN 0.562 nan 8.370 nan 0.000 0.446 68 E N -0.527 119.535 120.200 -0.230 0.000 2.106 68 E HA -0.148 4.201 4.350 -0.000 0.000 0.192 68 E C 2.042 178.518 176.600 -0.205 0.000 0.984 68 E CA 0.287 56.570 56.400 -0.195 0.000 0.806 68 E CB -0.047 29.482 29.700 -0.285 0.000 0.750 68 E HN 0.204 nan 8.360 nan 0.000 0.458 69 L N 0.406 121.474 121.223 -0.258 0.000 2.017 69 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 69 L C 2.204 178.923 176.870 -0.251 0.000 1.073 69 L CA 1.718 56.367 54.840 -0.318 0.000 0.745 69 L CB -0.741 41.109 42.059 -0.348 0.000 0.894 69 L HN 0.115 nan 8.230 nan 0.000 0.432 70 Y N 0.159 120.293 120.300 -0.277 0.000 2.097 70 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 70 Y C 2.820 178.652 175.900 -0.114 0.000 1.152 70 Y CA 2.037 60.027 58.100 -0.183 0.000 1.136 70 Y CB -0.118 38.255 38.460 -0.145 0.000 0.975 70 Y HN 0.114 nan 8.280 nan 0.000 0.498 71 R N -0.696 119.882 120.500 0.131 0.000 2.083 71 R HA -0.187 4.153 4.340 -0.000 0.000 0.237 71 R C 2.131 178.427 176.300 -0.006 0.000 1.137 71 R CA 1.860 58.052 56.100 0.153 0.000 0.951 71 R CB -0.729 29.694 30.300 0.206 0.000 0.851 71 R HN 0.293 nan 8.270 nan 0.000 0.434 72 V N 1.320 121.074 119.914 -0.267 0.000 2.307 72 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 72 V C 2.346 178.057 176.094 -0.639 0.000 1.045 72 V CA 1.521 63.368 62.300 -0.754 0.000 1.024 72 V CB -0.358 30.853 31.823 -1.020 0.000 0.651 72 V HN 0.285 nan 8.190 nan 0.000 0.449 73 L N -0.121 120.824 121.223 -0.463 0.000 2.056 73 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 73 L C 2.410 179.114 176.870 -0.276 0.000 1.078 73 L CA 1.816 56.440 54.840 -0.361 0.000 0.749 73 L CB -0.653 41.194 42.059 -0.353 0.000 0.901 73 L HN 0.366 nan 8.230 nan 0.000 0.433 74 D N -0.764 119.446 120.400 -0.317 0.000 2.123 74 D HA -0.263 4.376 4.640 -0.000 0.000 0.196 74 D C 2.158 178.445 176.300 -0.022 0.000 0.992 74 D CA 1.181 55.057 54.000 -0.206 0.000 0.833 74 D CB -0.031 40.650 40.800 -0.198 0.000 0.954 74 D HN 0.299 nan 8.370 nan 0.000 0.455 75 H N -0.049 118.999 119.070 -0.036 0.000 2.357 75 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 75 H C 1.763 177.145 175.328 0.089 0.000 1.082 75 H CA 1.695 57.805 56.048 0.103 0.000 1.342 75 H CB -0.066 29.867 29.762 0.284 0.000 1.389 75 H HN 0.162 nan 8.280 nan 0.000 0.511 76 A N 1.644 124.530 122.820 0.111 0.000 1.933 76 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 76 A C 2.617 180.199 177.584 -0.003 0.000 1.175 76 A CA 1.446 53.544 52.037 0.102 0.000 0.628 76 A CB -0.709 18.345 19.000 0.090 0.000 0.814 76 A HN 0.496 nan 8.150 nan 0.000 0.444 77 R N -0.730 119.746 120.500 -0.039 0.000 2.091 77 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 77 R C 1.700 177.982 176.300 -0.030 0.000 1.136 77 R CA 1.980 58.061 56.100 -0.031 0.000 0.959 77 R CB -0.265 30.011 30.300 -0.040 0.000 0.856 77 R HN 0.522 nan 8.270 nan 0.000 0.437 78 M N 0.281 119.844 119.600 -0.062 0.000 2.495 78 M HA 0.093 4.573 4.480 -0.000 0.000 0.237 78 M C -0.046 176.190 176.300 -0.106 0.000 1.131 78 M CA 0.128 55.386 55.300 -0.070 0.000 1.032 78 M CB 0.865 33.428 32.600 -0.062 0.000 1.513 78 M HN -0.070 nan 8.290 nan 0.000 0.488 79 S N 2.002 117.628 115.700 -0.124 0.000 2.411 79 S HA 0.179 4.649 4.470 -0.000 0.000 0.304 79 S C -1.717 172.866 174.600 -0.029 0.000 1.098 79 S CA -1.064 57.078 58.200 -0.098 0.000 1.068 79 S CB 0.609 63.770 63.200 -0.065 0.000 1.032 79 S HN 0.090 nan 8.310 nan 0.000 0.511 80 P HA -0.043 nan 4.420 nan 0.000 0.230 80 P C 0.504 177.808 177.300 0.006 0.000 1.158 80 P CA 0.669 63.766 63.100 -0.004 0.000 0.769 80 P CB 0.058 31.756 31.700 -0.003 0.000 0.807 81 D N -1.942 118.466 120.400 0.014 0.000 2.402 81 D HA 0.049 4.689 4.640 -0.000 0.000 0.216 81 D C -0.078 176.243 176.300 0.035 0.000 1.128 81 D CA -0.194 53.819 54.000 0.023 0.000 0.833 81 D CB -0.267 40.549 40.800 0.026 0.000 0.971 81 D HN -0.046 nan 8.370 nan 0.000 0.503 82 V N 0.710 120.646 119.914 0.037 0.000 2.384 82 V HA 0.609 4.729 4.120 -0.000 0.000 0.287 82 V C 1.214 177.331 176.094 0.038 0.000 1.020 82 V CA -0.376 61.957 62.300 0.055 0.000 0.850 82 V CB 1.656 33.528 31.823 0.082 0.000 0.987 82 V HN 0.256 nan 8.190 nan 0.000 0.436 83 G N 3.755 112.578 108.800 0.038 0.000 2.709 83 G HA2 0.294 4.254 3.960 -0.000 0.000 0.208 83 G HA3 0.294 4.254 3.960 -0.000 0.000 0.208 83 G C 0.147 175.065 174.900 0.029 0.000 1.129 83 G CA 0.268 45.383 45.100 0.023 0.000 0.793 83 G HN 0.504 nan 8.290 nan 0.000 0.524 84 V N 0.789 120.734 119.914 0.052 0.000 2.760 84 V HA 0.475 4.595 4.120 -0.000 0.000 0.309 84 V C -0.843 175.302 176.094 0.084 0.000 1.077 84 V CA -0.803 61.533 62.300 0.060 0.000 0.910 84 V CB 2.316 34.180 31.823 0.068 0.000 1.008 84 V HN -0.079 nan 8.190 nan 0.000 0.424 85 V N 5.273 125.225 119.914 0.063 0.000 2.398 85 V HA 0.470 4.590 4.120 -0.000 0.000 0.286 85 V C -0.593 175.535 176.094 0.056 0.000 1.026 85 V CA -0.620 61.718 62.300 0.062 0.000 0.868 85 V CB 1.590 33.421 31.823 0.013 0.000 0.982 85 V HN 0.549 nan 8.190 nan 0.000 0.443 86 L N 5.749 127.015 121.223 0.072 0.000 2.262 86 L HA 0.495 4.835 4.340 -0.000 0.000 0.288 86 L C -0.432 176.439 176.870 0.002 0.000 1.035 86 L CA -0.152 54.716 54.840 0.046 0.000 0.820 86 L CB 1.082 43.199 42.059 0.097 0.000 1.204 86 L HN 0.552 nan 8.230 nan 0.000 0.424 87 L N 3.977 125.200 121.223 0.001 0.000 2.272 87 L HA 0.739 5.079 4.340 -0.000 0.000 0.289 87 L C 0.087 177.022 176.870 0.107 0.000 1.032 87 L CA 0.688 55.552 54.840 0.040 0.000 0.810 87 L CB 1.422 43.523 42.059 0.071 0.000 1.205 87 L HN 0.677 nan 8.230 nan 0.000 0.422 88 T N 2.456 117.137 114.554 0.210 0.000 2.618 88 T HA 0.834 5.184 4.350 -0.000 0.000 0.293 88 T C -0.909 174.107 174.700 0.527 0.000 1.093 88 T CA -0.187 62.112 62.100 0.331 0.000 1.061 88 T CB 1.349 70.279 68.868 0.104 0.000 1.498 88 T HN 0.767 nan 8.240 nan 0.000 0.494 89 G N 1.506 110.596 108.800 0.484 0.000 2.591 89 G HA2 0.567 4.527 3.960 -0.000 0.000 0.306 89 G HA3 0.567 4.527 3.960 -0.000 0.000 0.306 89 G C -1.074 173.974 174.900 0.247 0.000 1.334 89 G CA -0.571 44.758 45.100 0.382 0.000 0.981 89 G HN 0.616 nan 8.290 nan 0.000 0.491 90 N N -0.315 118.475 118.700 0.150 0.000 2.483 90 N HA 0.729 5.469 4.740 -0.000 0.000 0.269 90 N C 0.532 176.121 175.510 0.133 0.000 1.209 90 N CA 0.536 53.640 53.050 0.090 0.000 0.969 90 N CB 1.822 40.290 38.487 -0.032 0.000 1.173 90 N HN 0.951 nan 8.380 nan 0.000 0.475 91 G N -0.221 108.652 108.800 0.122 0.000 2.428 91 G HA2 0.398 4.358 3.960 -0.000 0.000 0.304 91 G HA3 0.398 4.358 3.960 -0.000 0.000 0.304 91 G C -3.067 171.574 174.900 -0.431 0.000 1.303 91 G CA -0.567 44.433 45.100 -0.168 0.000 0.825 91 G HN 0.385 nan 8.290 nan 0.000 0.484 92 P HA 0.451 nan 4.420 nan 0.000 0.297 92 P C 0.003 176.979 177.300 -0.541 0.000 1.307 92 P CA -0.339 62.037 63.100 -1.207 0.000 0.773 92 P CB 1.212 31.990 31.700 -1.538 0.000 1.265 93 S N 0.191 115.630 115.700 -0.435 0.000 2.498 93 S HA 0.124 4.594 4.470 -0.000 0.000 0.281 93 S C -1.508 172.962 174.600 -0.217 0.000 1.265 93 S CA -0.954 57.097 58.200 -0.248 0.000 1.071 93 S CB -0.560 62.527 63.200 -0.189 0.000 0.894 93 S HN 0.177 nan 8.310 nan 0.000 0.491 94 P HA -0.018 nan 4.420 nan 0.000 0.222 94 P C 0.904 178.144 177.300 -0.099 0.000 1.147 94 P CA 0.965 63.993 63.100 -0.119 0.000 0.790 94 P CB 0.184 31.832 31.700 -0.087 0.000 0.780 95 K N -0.344 119.997 120.400 -0.099 0.000 2.044 95 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 95 K C 0.942 177.493 176.600 -0.081 0.000 1.049 95 K CA 1.705 57.944 56.287 -0.080 0.000 0.945 95 K CB -0.108 32.347 32.500 -0.076 0.000 0.724 95 K HN 0.254 nan 8.250 nan 0.000 0.440 96 D N -2.571 117.769 120.400 -0.101 0.000 2.538 96 D HA 0.083 4.723 4.640 -0.000 0.000 0.241 96 D C 0.838 177.070 176.300 -0.113 0.000 1.297 96 D CA 0.510 54.458 54.000 -0.087 0.000 0.804 96 D CB 0.547 41.306 40.800 -0.068 0.000 1.122 96 D HN 0.231 nan 8.370 nan 0.000 0.519 97 G N -0.002 108.689 108.800 -0.181 0.000 2.184 97 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.264 97 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.264 97 G C 0.712 175.383 174.900 -0.381 0.000 0.975 97 G CA 0.189 45.127 45.100 -0.270 0.000 0.642 97 G HN 0.818 nan 8.290 nan 0.000 0.536 98 G N -1.083 107.562 108.800 -0.259 0.000 2.503 98 G HA2 0.435 4.395 3.960 -0.000 0.000 0.257 98 G HA3 0.435 4.395 3.960 -0.000 0.000 0.257 98 G C -0.255 174.494 174.900 -0.252 0.000 1.214 98 G CA -0.529 44.479 45.100 -0.153 0.000 0.839 98 G HN 0.330 nan 8.290 nan 0.000 0.559 99 W N 0.211 121.474 121.300 -0.062 0.000 2.520 99 W HA 0.610 5.270 4.660 0.000 0.000 0.323 99 W C 0.138 176.723 176.519 0.111 0.000 1.062 99 W CA -0.376 56.935 57.345 -0.056 0.000 1.215 99 W CB 2.252 31.565 29.460 -0.245 0.000 1.340 99 W HN 0.727 nan 8.180 nan 0.000 0.516 100 A N 3.377 126.417 122.820 0.366 0.000 2.455 100 A HA 0.513 4.832 4.320 -0.000 0.000 0.300 100 A C -0.536 177.221 177.584 0.288 0.000 1.040 100 A CA -0.615 51.603 52.037 0.301 0.000 0.697 100 A CB 0.833 19.936 19.000 0.172 0.000 1.265 100 A HN 0.706 nan 8.150 nan 0.000 0.407 101 F N 2.064 122.082 119.950 0.114 0.000 2.094 101 F HA 0.333 4.860 4.527 0.000 0.000 0.291 101 F C 0.660 176.467 175.800 0.011 0.000 1.109 101 F CA 0.603 58.659 58.000 0.093 0.000 1.221 101 F CB -0.007 39.013 39.000 0.033 0.000 1.014 101 F HN 0.877 nan 8.300 nan 0.000 0.473 102 C N 0.995 119.978 119.300 -0.529 0.000 3.218 102 C HA 0.425 4.885 4.460 -0.000 0.000 0.420 102 C C 0.538 175.300 174.990 -0.379 0.000 0.987 102 C CA -0.178 58.344 59.018 -0.827 0.000 1.196 102 C CB 0.208 26.961 27.740 -1.644 0.000 1.576 102 C HN 0.595 nan 8.230 nan 0.000 0.594 103 S N 3.685 119.175 115.700 -0.350 0.000 2.572 103 S HA 0.589 5.059 4.470 -0.000 0.000 0.228 103 S C 0.970 175.383 174.600 -0.311 0.000 0.963 103 S CA 1.023 59.078 58.200 -0.242 0.000 0.939 103 S CB -0.021 63.039 63.200 -0.235 0.000 0.804 103 S HN 2.719 nan 8.310 nan 0.000 0.480 104 G N 0.597 109.122 108.800 -0.459 0.000 2.545 104 G HA2 0.156 4.116 3.960 -0.000 0.000 0.216 104 G HA3 0.156 4.116 3.960 -0.000 0.000 0.216 104 G C 0.092 174.212 174.900 -1.301 0.000 1.314 104 G CA -0.575 44.136 45.100 -0.648 0.000 0.906 104 G HN 1.169 nan 8.290 nan 0.000 0.563 105 G N -0.124 108.055 108.800 -1.035 0.000 2.398 105 G HA2 0.443 4.403 3.960 -0.000 0.000 0.246 105 G HA3 0.443 4.403 3.960 -0.000 0.000 0.246 105 G C 0.030 174.639 174.900 -0.485 0.000 1.289 105 G CA 0.877 45.469 45.100 -0.848 0.000 0.869 105 G HN 0.778 nan 8.290 nan 0.000 0.543 106 D N 0.991 121.179 120.400 -0.353 0.000 2.434 106 D HA 0.106 4.746 4.640 -0.000 0.000 0.252 106 D C 0.506 176.726 176.300 -0.133 0.000 1.185 106 D CA 0.409 54.291 54.000 -0.198 0.000 0.886 106 D CB 0.913 41.649 40.800 -0.107 0.000 1.148 106 D HN 0.400 nan 8.370 nan 0.000 0.483 135 H N 0.307 119.375 119.070 -0.003 0.000 2.421 135 H HA -0.063 4.493 4.556 0.000 0.000 0.298 135 H C 1.897 177.203 175.328 -0.037 0.000 1.087 135 H CA 2.243 58.269 56.048 -0.036 0.000 1.330 135 H CB 0.279 30.016 29.762 -0.041 0.000 1.388 135 H HN 0.417 nan 8.280 nan 0.000 0.526 136 I N 0.395 121.007 120.570 0.071 0.000 2.394 136 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 136 I C 2.187 178.312 176.117 0.014 0.000 1.136 136 I CA 0.805 62.068 61.300 -0.062 0.000 1.425 136 I CB -0.369 37.550 38.000 -0.136 0.000 1.079 136 I HN 0.197 nan 8.210 nan 0.000 0.425 137 L N -0.210 121.053 121.223 0.067 0.000 2.083 137 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 137 L C 2.335 179.241 176.870 0.061 0.000 1.083 137 L CA 1.479 56.362 54.840 0.072 0.000 0.752 137 L CB -0.898 41.212 42.059 0.084 0.000 0.899 137 L HN 0.308 nan 8.230 nan 0.000 0.433 138 E N -0.215 120.050 120.200 0.109 0.000 2.106 138 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 138 E C 2.299 179.018 176.600 0.198 0.000 0.984 138 E CA 1.085 57.587 56.400 0.170 0.000 0.806 138 E CB -0.046 29.777 29.700 0.206 0.000 0.750 138 E HN 0.279 nan 8.360 nan 0.000 0.458 139 V N 1.544 121.540 119.914 0.138 0.000 2.358 139 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 139 V C 2.275 178.310 176.094 -0.099 0.000 1.047 139 V CA 1.765 64.076 62.300 0.018 0.000 1.035 139 V CB -0.536 31.241 31.823 -0.077 0.000 0.658 139 V HN 0.257 nan 8.190 nan 0.000 0.452 140 Q N -0.214 119.526 119.800 -0.099 0.000 2.045 140 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 140 Q C 2.506 178.279 176.000 -0.378 0.000 0.991 140 Q CA 1.824 57.510 55.803 -0.194 0.000 0.851 140 Q CB -0.302 28.365 28.738 -0.119 0.000 0.911 140 Q HN 0.580 nan 8.270 nan 0.000 0.418 141 R N 0.390 120.669 120.500 -0.368 0.000 2.096 141 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 141 R C 2.387 178.279 176.300 -0.680 0.000 1.127 141 R CA 0.840 56.494 56.100 -0.742 0.000 0.968 141 R CB -0.435 29.565 30.300 -0.500 0.000 0.861 141 R HN 0.308 nan 8.270 nan 0.000 0.440 142 L N 0.833 121.882 121.223 -0.290 0.000 2.012 142 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 142 L C 2.260 179.008 176.870 -0.204 0.000 1.073 142 L CA 1.544 56.258 54.840 -0.210 0.000 0.748 142 L CB -0.169 41.710 42.059 -0.301 0.000 0.891 142 L HN 0.200 nan 8.230 nan 0.000 0.431 143 I N -0.789 119.640 120.570 -0.235 0.000 2.252 143 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 143 I C 2.671 178.682 176.117 -0.175 0.000 1.102 143 I CA 0.764 61.957 61.300 -0.178 0.000 1.385 143 I CB -0.270 37.633 38.000 -0.162 0.000 1.064 143 I HN 0.223 nan 8.210 nan 0.000 0.414 144 R N 1.260 121.558 120.500 -0.337 0.000 2.081 144 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 144 R C 1.816 178.154 176.300 0.064 0.000 1.131 144 R CA 1.915 57.820 56.100 -0.325 0.000 0.960 144 R CB -0.638 29.213 30.300 -0.748 0.000 0.856 144 R HN 0.365 nan 8.270 nan 0.000 0.436 145 F N 0.028 120.004 119.950 0.044 0.000 2.746 145 F HA 0.200 4.727 4.527 -0.000 0.000 0.297 145 F C 0.862 176.818 175.800 0.260 0.000 1.113 145 F CA -0.802 57.299 58.000 0.169 0.000 1.367 145 F CB 0.014 39.055 39.000 0.069 0.000 1.111 145 F HN -0.000 nan 8.300 nan 0.000 0.590 146 M N 2.806 122.566 119.600 0.266 0.000 2.228 146 M HA 0.239 4.719 4.480 -0.000 0.000 0.351 146 M C -2.279 174.086 176.300 0.109 0.000 1.233 146 M CA -1.585 53.816 55.300 0.169 0.000 1.129 146 M CB 0.379 33.002 32.600 0.039 0.000 1.604 146 M HN -0.281 nan 8.290 nan 0.000 0.457 147 P HA 0.099 nan 4.420 nan 0.000 0.254 147 P C -1.464 175.756 177.300 -0.133 0.000 1.631 147 P CA 0.319 63.332 63.100 -0.144 0.000 0.861 147 P CB -0.717 30.993 31.700 0.016 0.000 1.663 148 K N -1.790 118.559 120.400 -0.086 0.000 2.533 148 K HA 0.489 4.809 4.320 -0.000 0.000 0.272 148 K C -1.127 175.450 176.600 -0.038 0.000 0.985 148 K CA -1.179 55.075 56.287 -0.055 0.000 0.876 148 K CB 1.234 33.722 32.500 -0.019 0.000 1.452 148 K HN -0.327 nan 8.250 nan 0.000 0.439 149 V N 1.666 121.572 119.914 -0.014 0.000 2.488 149 V HA 0.157 4.277 4.120 -0.000 0.000 0.277 149 V C -0.284 175.819 176.094 0.015 0.000 1.046 149 V CA -0.663 61.640 62.300 0.005 0.000 0.986 149 V CB 1.186 33.025 31.823 0.027 0.000 0.989 149 V HN 0.484 nan 8.190 nan 0.000 0.475 150 V N 6.954 126.873 119.914 0.007 0.000 2.347 150 V HA 0.443 4.563 4.120 -0.000 0.000 0.280 150 V C -0.022 176.078 176.094 0.010 0.000 1.021 150 V CA -0.310 61.992 62.300 0.003 0.000 0.847 150 V CB 1.309 33.120 31.823 -0.020 0.000 0.990 150 V HN 0.654 nan 8.190 nan 0.000 0.444 151 I N 4.399 124.977 120.570 0.013 0.000 2.330 151 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 151 I C 0.246 176.337 176.117 -0.043 0.000 1.001 151 I CA -0.220 61.076 61.300 -0.007 0.000 1.193 151 I CB 1.341 39.345 38.000 0.006 0.000 1.345 151 I HN 0.575 nan 8.210 nan 0.000 0.461 152 C N 8.126 127.383 119.300 -0.071 0.000 2.576 152 C HA 0.387 4.847 4.460 -0.000 0.000 0.401 152 C C 0.341 175.198 174.990 -0.222 0.000 1.314 152 C CA -0.475 58.447 59.018 -0.161 0.000 1.855 152 C CB -0.792 26.848 27.740 -0.166 0.000 2.537 152 C HN 0.621 nan 8.230 nan 0.000 0.578 153 L N 7.584 128.658 121.223 -0.247 0.000 2.283 153 L HA 0.358 4.697 4.340 -0.000 0.000 0.281 153 L C -0.137 176.555 176.870 -0.298 0.000 1.033 153 L CA -0.452 54.252 54.840 -0.226 0.000 0.848 153 L CB 0.860 42.839 42.059 -0.133 0.000 1.226 153 L HN 0.375 nan 8.230 nan 0.000 0.429 154 V N 4.133 123.853 119.914 -0.324 0.000 2.387 154 V HA 0.036 4.156 4.120 -0.000 0.000 0.260 154 V C 1.110 177.114 176.094 -0.151 0.000 1.054 154 V CA -0.279 61.816 62.300 -0.342 0.000 0.967 154 V CB 0.497 32.062 31.823 -0.429 0.000 1.036 154 V HN 0.855 nan 8.190 nan 0.000 0.481 155 N N 3.886 122.581 118.700 -0.010 0.000 2.236 155 N HA 0.218 4.958 4.740 -0.000 0.000 0.196 155 N C 0.454 176.048 175.510 0.140 0.000 1.114 155 N CA 0.650 53.734 53.050 0.056 0.000 0.859 155 N CB 1.852 40.381 38.487 0.069 0.000 0.982 155 N HN 0.624 nan 8.380 nan 0.000 0.493 156 G N -0.264 108.603 108.800 0.112 0.000 2.510 156 G HA2 0.279 4.239 3.960 -0.000 0.000 0.277 156 G HA3 0.279 4.239 3.960 -0.000 0.000 0.277 156 G C -1.861 173.027 174.900 -0.019 0.000 1.223 156 G CA -1.058 44.108 45.100 0.110 0.000 0.887 156 G HN 0.123 nan 8.290 nan 0.000 0.485 157 W N 1.055 122.378 121.300 0.039 0.000 2.314 157 W HA 0.417 5.078 4.660 0.001 0.000 0.339 157 W C 0.570 177.075 176.519 -0.024 0.000 1.293 157 W CA 1.291 58.618 57.345 -0.030 0.000 1.288 157 W CB 0.556 30.003 29.460 -0.021 0.000 1.186 157 W HN 0.681 nan 8.180 nan 0.000 0.566 158 A N 3.134 126.054 122.820 0.167 0.000 2.545 158 A HA 0.818 5.138 4.320 -0.000 0.000 0.300 158 A C -0.845 176.923 177.584 0.306 0.000 1.252 158 A CA -0.469 51.702 52.037 0.224 0.000 0.753 158 A CB 0.347 19.364 19.000 0.029 0.000 1.144 158 A HN 0.744 nan 8.150 nan 0.000 0.457 159 A N 1.470 124.431 122.820 0.234 0.000 2.413 159 A HA 0.927 5.247 4.320 -0.000 0.000 0.307 159 A C 0.950 178.597 177.584 0.105 0.000 1.087 159 A CA 0.227 52.363 52.037 0.165 0.000 0.750 159 A CB 0.756 19.799 19.000 0.071 0.000 1.296 159 A HN 2.663 nan 8.150 nan 0.000 0.423 160 G N 1.138 109.982 108.800 0.073 0.000 2.634 160 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.309 160 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.309 160 G C 1.405 176.408 174.900 0.172 0.000 1.265 160 G CA 1.148 46.287 45.100 0.065 0.000 0.998 160 G HN 2.152 nan 8.290 nan 0.000 0.551 161 G N 0.336 109.225 108.800 0.149 0.000 2.479 161 G HA2 0.195 4.155 3.960 -0.000 0.000 0.220 161 G HA3 0.195 4.155 3.960 -0.000 0.000 0.220 161 G C 1.786 176.890 174.900 0.341 0.000 1.115 161 G CA 1.864 47.142 45.100 0.296 0.000 0.757 161 G HN 1.703 nan 8.290 nan 0.000 0.560 162 G N -0.579 108.346 108.800 0.208 0.000 2.408 162 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 162 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 162 G C 1.569 176.726 174.900 0.428 0.000 1.150 162 G CA 1.073 46.266 45.100 0.154 0.000 0.776 162 G HN 0.523 nan 8.290 nan 0.000 0.542 163 H N 0.934 120.196 119.070 0.319 0.000 2.357 163 H HA -0.015 4.541 4.556 -0.000 0.000 0.301 163 H C 2.577 178.164 175.328 0.433 0.000 1.082 163 H CA 1.559 57.866 56.048 0.433 0.000 1.342 163 H CB -0.016 29.937 29.762 0.319 0.000 1.389 163 H HN 0.299 nan 8.280 nan 0.000 0.511 164 S N 0.711 116.662 115.700 0.419 0.000 2.399 164 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 164 S C 2.465 177.210 174.600 0.240 0.000 1.022 164 S CA 0.696 59.096 58.200 0.334 0.000 0.983 164 S CB -0.176 63.237 63.200 0.356 0.000 0.803 164 S HN 0.336 nan 8.310 nan 0.000 0.480 165 L N 0.781 122.182 121.223 0.297 0.000 2.046 165 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 165 L C 2.573 179.603 176.870 0.267 0.000 1.077 165 L CA 1.884 56.898 54.840 0.290 0.000 0.747 165 L CB -0.593 41.715 42.059 0.414 0.000 0.896 165 L HN 0.489 nan 8.230 nan 0.000 0.432 166 H N -0.775 118.440 119.070 0.243 0.000 2.321 166 H HA -0.152 4.404 4.556 0.000 0.000 0.300 166 H C 1.984 177.332 175.328 0.033 0.000 1.087 166 H CA 2.107 58.190 56.048 0.057 0.000 1.319 166 H CB -0.589 29.183 29.762 0.017 0.000 1.379 166 H HN 0.023 nan 8.280 nan 0.000 0.501 167 V N 0.231 119.802 119.914 -0.572 0.000 2.343 167 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 167 V C 2.630 178.714 176.094 -0.017 0.000 1.051 167 V CA 1.594 63.600 62.300 -0.491 0.000 1.036 167 V CB -0.624 31.094 31.823 -0.176 0.000 0.654 167 V HN 0.481 nan 8.190 nan 0.000 0.451 168 V N -0.806 119.147 119.914 0.064 0.000 3.041 168 V HA -0.055 4.065 4.120 -0.000 0.000 0.260 168 V C 1.295 177.385 176.094 -0.007 0.000 1.105 168 V CA 0.310 62.634 62.300 0.040 0.000 1.125 168 V CB -0.332 31.394 31.823 -0.162 0.000 0.730 168 V HN 0.633 nan 8.190 nan 0.000 0.479 169 C N 1.301 120.604 119.300 0.004 0.000 2.689 169 C HA 0.075 4.535 4.460 -0.000 0.000 0.409 169 C C 1.937 176.946 174.990 0.032 0.000 1.293 169 C CA -0.306 58.713 59.018 0.003 0.000 2.136 169 C CB 0.263 28.010 27.740 0.011 0.000 2.719 169 C HN 0.586 nan 8.230 nan 0.000 0.644 170 D N 0.490 120.903 120.400 0.021 0.000 2.117 170 D HA -0.004 4.636 4.640 -0.000 0.000 0.198 170 D C 0.326 176.637 176.300 0.018 0.000 0.982 170 D CA 1.457 55.473 54.000 0.028 0.000 0.828 170 D CB 0.154 40.963 40.800 0.015 0.000 0.967 170 D HN 0.447 nan 8.370 nan 0.000 0.464 171 L N -0.770 120.469 121.223 0.025 0.000 2.350 171 L HA 0.416 4.756 4.340 -0.000 0.000 0.260 171 L C -0.496 176.369 176.870 -0.008 0.000 1.015 171 L CA -0.506 54.352 54.840 0.030 0.000 0.821 171 L CB 2.707 44.825 42.059 0.099 0.000 1.370 171 L HN -0.335 nan 8.230 nan 0.000 0.416 172 T N 2.271 116.800 114.554 -0.040 0.000 2.937 172 T HA 0.583 4.933 4.350 -0.000 0.000 0.297 172 T C -0.739 173.841 174.700 -0.201 0.000 0.991 172 T CA -0.424 61.641 62.100 -0.058 0.000 0.990 172 T CB 1.277 70.221 68.868 0.126 0.000 0.991 172 T HN 0.239 nan 8.240 nan 0.000 0.440 173 L N 2.473 123.527 121.223 -0.281 0.000 2.334 173 L HA 0.909 5.249 4.340 -0.000 0.000 0.276 173 L C 0.020 176.753 176.870 -0.229 0.000 1.014 173 L CA -1.050 53.573 54.840 -0.361 0.000 0.815 173 L CB 1.626 43.379 42.059 -0.511 0.000 1.268 173 L HN 0.708 nan 8.230 nan 0.000 0.428 174 A N 1.420 124.129 122.820 -0.184 0.000 2.393 174 A HA 0.553 4.873 4.320 -0.000 0.000 0.306 174 A C -0.363 177.159 177.584 -0.103 0.000 1.050 174 A CA -0.512 51.468 52.037 -0.094 0.000 0.724 174 A CB 1.835 20.872 19.000 0.062 0.000 1.248 174 A HN 0.593 nan 8.150 nan 0.000 0.424 175 S N 1.440 117.092 115.700 -0.080 0.000 2.498 175 S HA 0.061 4.531 4.470 -0.000 0.000 0.281 175 S C 1.369 175.922 174.600 -0.079 0.000 1.265 175 S CA 0.039 58.214 58.200 -0.041 0.000 1.071 175 S CB 0.077 63.347 63.200 0.117 0.000 0.894 175 S HN 0.802 nan 8.310 nan 0.000 0.491 176 R N 3.599 124.036 120.500 -0.105 0.000 2.080 176 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 176 R C 1.610 177.785 176.300 -0.209 0.000 1.137 176 R CA 2.439 58.460 56.100 -0.131 0.000 0.943 176 R CB -0.268 29.957 30.300 -0.124 0.000 0.846 176 R HN 0.776 nan 8.270 nan 0.000 0.431 177 E N -1.364 118.635 120.200 -0.336 0.000 2.107 177 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 177 E C 1.128 177.266 176.600 -0.769 0.000 0.982 177 E CA 1.453 57.459 56.400 -0.655 0.000 0.809 177 E CB 0.095 29.161 29.700 -1.056 0.000 0.756 177 E HN 0.541 nan 8.360 nan 0.000 0.459 178 Y N -0.872 119.267 120.300 -0.268 0.000 2.423 178 Y HA 0.445 4.995 4.550 0.001 0.000 0.257 178 Y C 0.572 176.286 175.900 -0.311 0.000 1.087 178 Y CA -0.449 57.459 58.100 -0.320 0.000 1.258 178 Y CB 0.662 38.802 38.460 -0.533 0.000 1.237 178 Y HN -0.109 nan 8.280 nan 0.000 0.517 179 A N 2.117 124.857 122.820 -0.134 0.000 2.520 179 A HA 0.368 4.688 4.320 -0.000 0.000 0.245 179 A C 0.090 177.459 177.584 -0.359 0.000 1.072 179 A CA 0.180 52.064 52.037 -0.256 0.000 0.761 179 A CB 0.091 18.999 19.000 -0.152 0.000 1.004 179 A HN 0.229 nan 8.150 nan 0.000 0.499 180 R N 1.748 121.893 120.500 -0.591 0.000 2.538 180 R HA 0.387 4.727 4.340 -0.000 0.000 0.292 180 R C -1.966 174.077 176.300 -0.429 0.000 1.008 180 R CA -0.213 55.534 56.100 -0.589 0.000 0.896 180 R CB 1.458 30.931 30.300 -1.377 0.000 1.187 180 R HN 0.633 nan 8.270 nan 0.000 0.440 181 F N 1.913 121.885 119.950 0.037 0.000 2.411 181 F HA 0.461 4.988 4.527 -0.001 0.000 0.352 181 F C 0.557 176.496 175.800 0.231 0.000 1.123 181 F CA -0.465 57.673 58.000 0.231 0.000 1.044 181 F CB 1.700 40.859 39.000 0.264 0.000 1.135 181 F HN 0.090 nan 8.300 nan 0.000 0.461 182 K N 2.602 123.191 120.400 0.315 0.000 2.615 182 K HA 0.274 4.593 4.320 -0.000 0.000 0.249 182 K C -1.264 175.302 176.600 -0.056 0.000 0.977 182 K CA -0.864 55.526 56.287 0.172 0.000 0.833 182 K CB 1.414 34.096 32.500 0.302 0.000 1.208 182 K HN 0.422 nan 8.250 nan 0.000 0.443 183 Q N 2.563 122.213 119.800 -0.250 0.000 2.490 183 Q HA 0.127 4.467 4.340 -0.000 0.000 0.226 183 Q C 0.154 176.022 176.000 -0.219 0.000 1.132 183 Q CA 0.107 55.655 55.803 -0.425 0.000 0.928 183 Q CB 0.720 28.885 28.738 -0.956 0.000 1.299 183 Q HN 0.707 nan 8.270 nan 0.000 0.528 184 T N -0.714 113.777 114.554 -0.104 0.000 3.100 184 T HA -0.002 4.348 4.350 -0.000 0.000 0.253 184 T C 0.832 175.532 174.700 0.001 0.000 1.118 184 T CA 0.280 62.355 62.100 -0.042 0.000 1.058 184 T CB 0.147 68.987 68.868 -0.047 0.000 0.953 184 T HN 0.358 nan 8.240 nan 0.000 0.515 185 D N 2.768 123.181 120.400 0.021 0.000 2.154 185 D HA -0.162 4.478 4.640 -0.000 0.000 0.190 185 D C 2.300 178.690 176.300 0.150 0.000 1.003 185 D CA 1.906 55.972 54.000 0.110 0.000 0.849 185 D CB -0.599 40.334 40.800 0.222 0.000 0.942 185 D HN 0.585 nan 8.370 nan 0.000 0.446 186 A N 0.699 123.630 122.820 0.184 0.000 2.067 186 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 186 A C 1.773 179.431 177.584 0.124 0.000 1.158 186 A CA 1.291 53.446 52.037 0.196 0.000 0.661 186 A CB -0.198 18.945 19.000 0.237 0.000 0.801 186 A HN 0.060 nan 8.150 nan 0.000 0.452 187 D N -0.043 120.406 120.400 0.083 0.000 2.123 187 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 187 D C 1.858 178.183 176.300 0.041 0.000 0.992 187 D CA 2.078 56.107 54.000 0.048 0.000 0.833 187 D CB -0.123 40.688 40.800 0.018 0.000 0.954 187 D HN 0.464 nan 8.370 nan 0.000 0.455 188 V N -3.411 116.529 119.914 0.044 0.000 3.596 188 V HA 0.482 4.602 4.120 -0.000 0.000 0.289 188 V C 1.357 177.485 176.094 0.057 0.000 1.336 188 V CA 0.382 62.701 62.300 0.033 0.000 1.137 188 V CB 0.037 31.863 31.823 0.005 0.000 0.966 188 V HN 0.199 nan 8.190 nan 0.000 0.428 189 G N -0.056 108.802 108.800 0.097 0.000 2.143 189 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.248 189 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.248 189 G C 0.205 175.214 174.900 0.181 0.000 0.991 189 G CA 0.535 45.714 45.100 0.132 0.000 0.689 189 G HN 0.842 nan 8.290 nan 0.000 0.522 190 S N -0.797 115.004 115.700 0.168 0.000 2.767 190 S HA 0.983 5.453 4.470 -0.000 0.000 0.300 190 S C -0.534 174.253 174.600 0.311 0.000 1.123 190 S CA 0.058 58.330 58.200 0.120 0.000 0.992 190 S CB 0.950 64.160 63.200 0.017 0.000 1.138 190 S HN 1.501 nan 8.310 nan 0.000 0.550 191 F N -0.042 119.993 119.950 0.142 0.000 2.669 191 F HA 0.425 4.952 4.527 -0.000 0.000 0.315 191 F C -1.372 174.539 175.800 0.185 0.000 1.109 191 F CA -1.138 56.979 58.000 0.196 0.000 1.028 191 F CB 0.663 39.757 39.000 0.157 0.000 1.287 191 F HN 0.373 nan 8.300 nan 0.000 0.452 192 D N 2.094 122.711 120.400 0.362 0.000 2.380 192 D HA 0.335 4.975 4.640 -0.000 0.000 0.230 192 D C 0.733 177.187 176.300 0.257 0.000 1.154 192 D CA 0.118 54.278 54.000 0.265 0.000 0.859 192 D CB 1.709 42.709 40.800 0.333 0.000 1.045 192 D HN 0.934 nan 8.370 nan 0.000 0.495 193 G N 2.375 111.341 108.800 0.278 0.000 3.284 193 G HA2 0.310 4.270 3.960 -0.000 0.000 0.236 193 G HA3 0.310 4.270 3.960 -0.000 0.000 0.236 193 G C 0.685 175.625 174.900 0.068 0.000 1.158 193 G CA 0.191 45.421 45.100 0.217 0.000 0.774 193 G HN 0.529 nan 8.290 nan 0.000 0.545 194 G N -0.234 108.602 108.800 0.061 0.000 3.306 194 G HA2 0.295 4.255 3.960 -0.000 0.000 0.202 194 G HA3 0.295 4.255 3.960 -0.000 0.000 0.202 194 G C 0.738 175.615 174.900 -0.038 0.000 1.673 194 G CA -0.282 44.805 45.100 -0.022 0.000 0.776 194 G HN 0.084 nan 8.290 nan 0.000 0.740 195 Y N 1.350 121.701 120.300 0.085 0.000 2.207 195 Y HA -0.055 4.495 4.550 -0.000 0.000 0.287 195 Y C 3.005 179.026 175.900 0.202 0.000 1.156 195 Y CA 1.433 59.608 58.100 0.126 0.000 1.182 195 Y CB -0.267 38.215 38.460 0.037 0.000 0.979 195 Y HN 0.371 nan 8.280 nan 0.000 0.521 196 G N -0.976 108.028 108.800 0.339 0.000 2.450 196 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 196 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 196 G C 1.688 176.833 174.900 0.407 0.000 1.130 196 G CA 1.498 46.848 45.100 0.416 0.000 0.760 196 G HN 0.501 nan 8.290 nan 0.000 0.557 197 S N 0.229 115.950 115.700 0.035 0.000 2.694 197 S HA 0.459 4.929 4.470 -0.000 0.000 0.225 197 S C 2.583 177.093 174.600 -0.149 0.000 1.012 197 S CA 1.037 59.008 58.200 -0.382 0.000 0.896 197 S CB -0.498 62.117 63.200 -0.976 0.000 0.838 197 S HN 0.480 nan 8.310 nan 0.000 0.604 198 A N 0.778 123.535 122.820 -0.104 0.000 1.940 198 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 198 A C 2.057 179.674 177.584 0.055 0.000 1.176 198 A CA 1.640 53.646 52.037 -0.051 0.000 0.631 198 A CB -1.246 17.712 19.000 -0.070 0.000 0.814 198 A HN 0.696 nan 8.150 nan 0.000 0.446 199 Y N -0.691 119.597 120.300 -0.021 0.000 2.286 199 Y HA -0.054 4.496 4.550 0.000 0.000 0.293 199 Y C 2.025 177.959 175.900 0.056 0.000 1.124 199 Y CA 1.078 59.212 58.100 0.056 0.000 1.178 199 Y CB -0.039 38.551 38.460 0.216 0.000 1.010 199 Y HN 0.274 nan 8.280 nan 0.000 0.536 200 L N 1.142 122.379 121.223 0.023 0.000 2.043 200 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 200 L C 2.348 179.175 176.870 -0.072 0.000 1.075 200 L CA 2.258 57.078 54.840 -0.034 0.000 0.752 200 L CB -1.142 41.019 42.059 0.170 0.000 0.891 200 L HN 0.249 nan 8.230 nan 0.000 0.432 201 A N -0.946 121.850 122.820 -0.039 0.000 2.121 201 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 201 A C 2.301 179.853 177.584 -0.054 0.000 1.154 201 A CA 1.310 53.326 52.037 -0.034 0.000 0.679 201 A CB -0.563 18.414 19.000 -0.038 0.000 0.795 201 A HN 0.532 nan 8.150 nan 0.000 0.458 202 R N -1.038 119.400 120.500 -0.104 0.000 2.310 202 R HA 0.096 4.436 4.340 -0.000 0.000 0.202 202 R C 1.522 177.709 176.300 -0.188 0.000 0.933 202 R CA 0.508 56.540 56.100 -0.113 0.000 1.054 202 R CB 0.071 30.338 30.300 -0.055 0.000 0.985 202 R HN 0.679 nan 8.270 nan 0.000 0.489 203 Q N -0.915 118.756 119.800 -0.214 0.000 2.548 203 Q HA 0.016 4.356 4.340 -0.000 0.000 0.230 203 Q C 1.636 177.576 176.000 -0.102 0.000 0.899 203 Q CA 0.675 56.360 55.803 -0.196 0.000 0.936 203 Q CB 0.769 29.350 28.738 -0.262 0.000 1.114 203 Q HN 0.229 nan 8.270 nan 0.000 0.606 204 V N -3.034 116.845 119.914 -0.059 0.000 3.578 204 V HA 0.532 4.652 4.120 -0.000 0.000 0.290 204 V C 0.583 176.753 176.094 0.127 0.000 1.376 204 V CA 0.303 62.615 62.300 0.021 0.000 1.083 204 V CB -0.114 31.705 31.823 -0.007 0.000 0.911 204 V HN 0.343 nan 8.190 nan 0.000 0.433 205 G N 0.477 109.304 108.800 0.045 0.000 2.758 205 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 205 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 205 G C 0.016 174.926 174.900 0.017 0.000 1.389 205 G CA 0.206 45.323 45.100 0.029 0.000 0.845 205 G HN 0.208 nan 8.290 nan 0.000 0.572 206 Q N -0.125 119.663 119.800 -0.020 0.000 2.167 206 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 206 Q C 2.698 178.673 176.000 -0.042 0.000 0.970 206 Q CA 1.662 57.446 55.803 -0.031 0.000 0.855 206 Q CB -0.138 28.581 28.738 -0.031 0.000 0.911 206 Q HN 0.667 nan 8.270 nan 0.000 0.438 207 K N -0.175 120.167 120.400 -0.096 0.000 2.025 207 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 207 K C 2.144 178.684 176.600 -0.101 0.000 1.049 207 K CA 0.872 57.070 56.287 -0.148 0.000 0.933 207 K CB -0.385 31.934 32.500 -0.303 0.000 0.714 207 K HN 0.217 nan 8.250 nan 0.000 0.438 208 F N 1.313 121.252 119.950 -0.018 0.000 2.146 208 F HA -0.184 4.343 4.527 0.000 0.000 0.298 208 F C 2.594 178.373 175.800 -0.034 0.000 1.096 208 F CA 0.709 58.687 58.000 -0.038 0.000 1.275 208 F CB -0.250 38.702 39.000 -0.080 0.000 1.008 208 F HN 0.054 nan 8.300 nan 0.000 0.480 209 A N 0.407 123.317 122.820 0.151 0.000 1.902 209 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 209 A C 2.146 179.764 177.584 0.057 0.000 1.181 209 A CA 1.468 53.571 52.037 0.110 0.000 0.623 209 A CB -0.658 18.371 19.000 0.047 0.000 0.818 209 A HN 0.281 nan 8.150 nan 0.000 0.443 210 R N -0.601 119.857 120.500 -0.070 0.000 2.091 210 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 210 R C 2.334 178.550 176.300 -0.140 0.000 1.136 210 R CA 1.588 57.494 56.100 -0.324 0.000 0.959 210 R CB -0.309 29.893 30.300 -0.163 0.000 0.856 210 R HN 0.821 nan 8.270 nan 0.000 0.437 211 E N 1.042 121.307 120.200 0.109 0.000 2.058 211 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 211 E C 1.929 178.671 176.600 0.235 0.000 0.997 211 E CA 1.327 57.865 56.400 0.229 0.000 0.801 211 E CB -0.091 29.770 29.700 0.267 0.000 0.746 211 E HN 0.286 nan 8.360 nan 0.000 0.450 212 I N 0.014 120.694 120.570 0.183 0.000 2.163 212 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 212 I C 2.066 178.221 176.117 0.062 0.000 1.085 212 I CA 1.258 62.644 61.300 0.142 0.000 1.347 212 I CB -0.223 37.795 38.000 0.029 0.000 1.044 212 I HN 0.158 nan 8.210 nan 0.000 0.408 213 F N -0.381 119.552 119.950 -0.028 0.000 2.187 213 F HA -0.049 4.478 4.527 -0.000 0.000 0.295 213 F C 2.176 178.030 175.800 0.090 0.000 1.091 213 F CA 1.346 59.327 58.000 -0.032 0.000 1.308 213 F CB -0.586 38.319 39.000 -0.160 0.000 1.030 213 F HN -0.094 nan 8.300 nan 0.000 0.487 214 F N -0.283 119.824 119.950 0.262 0.000 2.134 214 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 214 F C 2.011 177.883 175.800 0.119 0.000 1.097 214 F CA 0.708 58.807 58.000 0.165 0.000 1.264 214 F CB -0.260 38.817 39.000 0.127 0.000 1.001 214 F HN -0.115 nan 8.300 nan 0.000 0.479 215 L N -1.064 120.347 121.223 0.313 0.000 2.408 215 L HA 0.256 4.596 4.340 -0.000 0.000 0.215 215 L C 1.658 178.606 176.870 0.129 0.000 1.081 215 L CA 0.742 55.699 54.840 0.194 0.000 0.840 215 L CB -0.955 41.211 42.059 0.179 0.000 1.002 215 L HN 0.328 nan 8.230 nan 0.000 0.468 216 G N 1.837 110.709 108.800 0.119 0.000 2.221 216 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.265 216 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.265 216 G C 0.284 175.205 174.900 0.034 0.000 1.041 216 G CA 0.151 45.280 45.100 0.049 0.000 0.807 216 G HN 0.354 nan 8.290 nan 0.000 0.502 217 R N -0.479 120.034 120.500 0.023 0.000 2.637 217 R HA 0.490 4.830 4.340 -0.000 0.000 0.269 217 R C 0.334 176.509 176.300 -0.208 0.000 1.089 217 R CA 0.095 56.108 56.100 -0.146 0.000 1.177 217 R CB 0.411 30.512 30.300 -0.332 0.000 1.091 217 R HN 0.160 nan 8.270 nan 0.000 0.540 218 T N 1.810 116.225 114.554 -0.231 0.000 2.806 218 T HA 0.330 4.680 4.350 -0.000 0.000 0.290 218 T C -0.940 173.551 174.700 -0.348 0.000 0.966 218 T CA -0.106 61.934 62.100 -0.099 0.000 1.060 218 T CB 0.244 69.145 68.868 0.054 0.000 0.927 218 T HN 0.260 nan 8.240 nan 0.000 0.485 219 Y N 0.962 121.318 120.300 0.094 0.000 2.485 219 Y HA 0.474 5.023 4.550 -0.001 0.000 0.345 219 Y C 1.156 177.119 175.900 0.105 0.000 0.998 219 Y CA -1.169 56.977 58.100 0.077 0.000 1.059 219 Y CB 1.481 39.977 38.460 0.061 0.000 1.234 219 Y HN 0.671 nan 8.280 nan 0.000 0.461 220 T N -1.649 113.023 114.554 0.197 0.000 2.816 220 T HA 0.460 4.810 4.350 -0.000 0.000 0.282 220 T C 1.327 176.135 174.700 0.180 0.000 0.993 220 T CA -0.141 62.029 62.100 0.118 0.000 0.994 220 T CB 1.319 70.203 68.868 0.027 0.000 1.025 220 T HN 0.817 nan 8.240 nan 0.000 0.529 221 A N 0.565 123.473 122.820 0.147 0.000 1.903 221 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 221 A C 2.275 179.874 177.584 0.025 0.000 1.191 221 A CA 2.283 54.390 52.037 0.116 0.000 0.638 221 A CB -1.333 17.687 19.000 0.034 0.000 0.823 221 A HN 0.968 nan 8.150 nan 0.000 0.451 222 E N -0.088 120.124 120.200 0.019 0.000 2.106 222 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 222 E C 2.155 178.765 176.600 0.016 0.000 0.984 222 E CA 1.714 58.135 56.400 0.035 0.000 0.806 222 E CB -0.342 29.368 29.700 0.017 0.000 0.750 222 E HN 0.752 nan 8.360 nan 0.000 0.458 223 Q N -0.932 118.868 119.800 -0.001 0.000 2.079 223 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 223 Q C 1.977 177.867 176.000 -0.184 0.000 0.974 223 Q CA 1.427 57.203 55.803 -0.044 0.000 0.840 223 Q CB -0.163 28.627 28.738 0.087 0.000 0.898 223 Q HN 0.243 nan 8.270 nan 0.000 0.430 224 M N -0.192 119.281 119.600 -0.212 0.000 2.229 224 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 224 M C 1.810 177.943 176.300 -0.278 0.000 1.063 224 M CA 1.571 56.635 55.300 -0.393 0.000 1.114 224 M CB -0.391 31.758 32.600 -0.751 0.000 1.387 224 M HN 0.224 nan 8.290 nan 0.000 0.420 225 H N -0.506 118.417 119.070 -0.245 0.000 2.357 225 H HA -0.047 4.509 4.556 -0.000 0.000 0.301 225 H C 1.788 177.020 175.328 -0.160 0.000 1.082 225 H CA 1.810 57.754 56.048 -0.174 0.000 1.342 225 H CB 0.135 29.826 29.762 -0.119 0.000 1.389 225 H HN 0.332 nan 8.280 nan 0.000 0.511 226 Q N -0.265 119.338 119.800 -0.328 0.000 2.172 226 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 226 Q C 2.364 178.143 176.000 -0.367 0.000 0.964 226 Q CA 1.184 56.776 55.803 -0.352 0.000 0.855 226 Q CB -0.061 28.546 28.738 -0.218 0.000 0.918 226 Q HN 0.588 nan 8.270 nan 0.000 0.444 227 M N -1.441 117.888 119.600 -0.452 0.000 2.319 227 M HA -0.015 4.464 4.480 -0.000 0.000 0.265 227 M C 1.017 177.129 176.300 -0.313 0.000 1.068 227 M CA 1.333 56.289 55.300 -0.574 0.000 1.118 227 M CB 0.292 32.398 32.600 -0.823 0.000 1.395 227 M HN 0.415 nan 8.290 nan 0.000 0.435 228 G N -1.029 107.610 108.800 -0.269 0.000 2.205 228 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.180 228 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.180 228 G C 0.676 175.488 174.900 -0.146 0.000 1.004 228 G CA 0.109 45.102 45.100 -0.178 0.000 0.670 228 G HN 0.488 nan 8.290 nan 0.000 0.496 229 A N -0.557 122.159 122.820 -0.173 0.000 2.220 229 A HA 0.711 5.031 4.320 -0.000 0.000 0.211 229 A C 0.838 178.392 177.584 -0.051 0.000 1.176 229 A CA 1.132 53.094 52.037 -0.124 0.000 0.834 229 A CB 0.531 19.456 19.000 -0.125 0.000 0.868 229 A HN 0.958 nan 8.150 nan 0.000 0.488 230 V N 1.054 120.913 119.914 -0.091 0.000 2.409 230 V HA 0.147 4.267 4.120 -0.000 0.000 0.291 230 V C 0.456 176.596 176.094 0.076 0.000 1.020 230 V CA -0.514 61.754 62.300 -0.053 0.000 0.848 230 V CB 1.240 32.972 31.823 -0.152 0.000 0.990 230 V HN 0.517 nan 8.190 nan 0.000 0.430 231 N N 2.906 121.614 118.700 0.014 0.000 2.142 231 N HA 0.155 4.895 4.740 -0.000 0.000 0.186 231 N C 0.369 175.897 175.510 0.030 0.000 1.023 231 N CA 1.378 54.483 53.050 0.093 0.000 0.852 231 N CB 0.085 38.625 38.487 0.089 0.000 0.998 231 N HN 0.826 nan 8.380 nan 0.000 0.424 232 A N -0.825 121.849 122.820 -0.243 0.000 2.612 232 A HA 0.599 4.919 4.320 -0.000 0.000 0.293 232 A C -1.514 175.842 177.584 -0.381 0.000 1.075 232 A CA -0.636 51.164 52.037 -0.396 0.000 0.680 232 A CB 1.092 19.966 19.000 -0.210 0.000 1.279 232 A HN -0.131 nan 8.150 nan 0.000 0.411 233 V N 0.546 120.242 119.914 -0.363 0.000 2.483 233 V HA 0.808 4.928 4.120 -0.000 0.000 0.295 233 V C 0.459 176.440 176.094 -0.189 0.000 1.035 233 V CA 0.165 62.321 62.300 -0.239 0.000 0.896 233 V CB 1.352 33.053 31.823 -0.203 0.000 0.986 233 V HN 1.621 nan 8.190 nan 0.000 0.447 234 A N 2.991 125.713 122.820 -0.162 0.000 2.454 234 A HA 0.791 5.111 4.320 -0.000 0.000 0.302 234 A C -0.497 177.024 177.584 -0.104 0.000 1.079 234 A CA -0.750 51.208 52.037 -0.131 0.000 0.731 234 A CB 1.189 20.096 19.000 -0.155 0.000 1.299 234 A HN 0.678 nan 8.150 nan 0.000 0.413 235 E N 1.187 121.339 120.200 -0.081 0.000 2.452 235 E HA -0.050 4.300 4.350 -0.000 0.000 0.261 235 E C 0.960 177.527 176.600 -0.055 0.000 0.987 235 E CA 0.090 56.454 56.400 -0.060 0.000 0.926 235 E CB 0.300 29.974 29.700 -0.043 0.000 0.934 235 E HN 0.819 nan 8.360 nan 0.000 0.452 236 H N 2.986 121.974 119.070 -0.137 0.000 2.319 236 H HA -0.212 4.344 4.556 -0.001 0.000 0.297 236 H C 1.426 176.673 175.328 -0.135 0.000 1.097 236 H CA 2.062 58.017 56.048 -0.155 0.000 1.285 236 H CB 0.400 30.082 29.762 -0.134 0.000 1.368 236 H HN 0.538 nan 8.280 nan 0.000 0.495 237 A N 0.656 123.412 122.820 -0.106 0.000 2.119 237 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 237 A C 1.911 179.431 177.584 -0.106 0.000 1.153 237 A CA 1.041 53.012 52.037 -0.111 0.000 0.692 237 A CB -0.002 19.003 19.000 0.008 0.000 0.799 237 A HN 0.436 nan 8.150 nan 0.000 0.458 238 E N -0.781 119.358 120.200 -0.101 0.000 2.474 238 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 238 E C 1.446 177.989 176.600 -0.096 0.000 1.039 238 E CA -0.122 56.233 56.400 -0.074 0.000 0.881 238 E CB 0.054 29.722 29.700 -0.054 0.000 0.970 238 E HN 0.512 nan 8.360 nan 0.000 0.486 239 L N 1.599 122.728 121.223 -0.155 0.000 2.046 239 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 239 L C 1.782 178.589 176.870 -0.106 0.000 1.077 239 L CA 1.938 56.679 54.840 -0.165 0.000 0.747 239 L CB -0.067 41.852 42.059 -0.234 0.000 0.896 239 L HN -0.002 nan 8.230 nan 0.000 0.432 240 E N -1.737 118.435 120.200 -0.047 0.000 2.230 240 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 240 E C 1.896 178.544 176.600 0.080 0.000 0.987 240 E CA 1.135 57.571 56.400 0.060 0.000 0.841 240 E CB -0.062 29.737 29.700 0.165 0.000 0.783 240 E HN 0.496 nan 8.360 nan 0.000 0.481 241 T N 0.959 115.532 114.554 0.032 0.000 2.708 241 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 241 T C 2.112 176.825 174.700 0.021 0.000 1.037 241 T CA 1.129 63.242 62.100 0.022 0.000 1.146 241 T CB -0.190 68.678 68.868 0.000 0.000 0.865 241 T HN -0.014 nan 8.240 nan 0.000 0.435 242 V N 1.394 121.303 119.914 -0.007 0.000 2.343 242 V HA -0.100 4.020 4.120 -0.000 0.000 0.247 242 V C 2.881 178.972 176.094 -0.006 0.000 1.051 242 V CA 1.916 64.216 62.300 -0.001 0.000 1.036 242 V CB -1.424 30.339 31.823 -0.100 0.000 0.654 242 V HN 0.603 nan 8.190 nan 0.000 0.451 243 G N -0.132 108.630 108.800 -0.064 0.000 2.469 243 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 243 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 243 G C 1.601 176.554 174.900 0.089 0.000 1.150 243 G CA 1.123 46.207 45.100 -0.027 0.000 0.763 243 G HN 0.478 nan 8.290 nan 0.000 0.561 244 L N -0.269 121.001 121.223 0.079 0.000 2.141 244 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 244 L C 2.905 179.785 176.870 0.016 0.000 1.094 244 L CA 1.286 56.133 54.840 0.013 0.000 0.763 244 L CB -0.253 41.756 42.059 -0.082 0.000 0.908 244 L HN 0.265 nan 8.230 nan 0.000 0.437 245 Q N -0.469 119.380 119.800 0.083 0.000 2.079 245 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 245 Q C 1.928 178.029 176.000 0.168 0.000 0.974 245 Q CA 1.841 57.706 55.803 0.103 0.000 0.840 245 Q CB -0.299 28.518 28.738 0.132 0.000 0.898 245 Q HN 0.347 nan 8.270 nan 0.000 0.430 246 W N 0.477 121.754 121.300 -0.038 0.000 2.333 246 W HA -0.056 4.603 4.660 -0.001 0.000 0.316 246 W C 2.478 178.978 176.519 -0.031 0.000 1.215 246 W CA 1.575 58.901 57.345 -0.032 0.000 1.278 246 W CB -1.237 28.207 29.460 -0.027 0.000 1.154 246 W HN 0.308 nan 8.180 nan 0.000 0.486 247 A N 0.383 123.322 122.820 0.198 0.000 1.892 247 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 247 A C 2.158 179.758 177.584 0.027 0.000 1.188 247 A CA 3.126 55.218 52.037 0.093 0.000 0.631 247 A CB -1.379 17.660 19.000 0.065 0.000 0.822 247 A HN 0.217 nan 8.150 nan 0.000 0.447 248 A N -0.403 122.415 122.820 -0.004 0.000 1.902 248 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 248 A C 1.916 179.478 177.584 -0.036 0.000 1.181 248 A CA 1.649 53.663 52.037 -0.039 0.000 0.623 248 A CB -0.566 18.399 19.000 -0.059 0.000 0.818 248 A HN 0.664 nan 8.150 nan 0.000 0.443 249 E N -0.324 119.849 120.200 -0.045 0.000 2.110 249 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 249 E C 1.861 178.426 176.600 -0.060 0.000 0.988 249 E CA 1.265 57.618 56.400 -0.078 0.000 0.804 249 E CB -0.324 29.284 29.700 -0.153 0.000 0.745 249 E HN 0.718 nan 8.360 nan 0.000 0.458 250 I N 1.660 122.211 120.570 -0.032 0.000 2.252 250 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 250 I C 1.904 178.014 176.117 -0.012 0.000 1.102 250 I CA 0.789 62.081 61.300 -0.013 0.000 1.385 250 I CB -0.241 37.772 38.000 0.021 0.000 1.064 250 I HN 0.050 nan 8.210 nan 0.000 0.414 251 N N 1.033 119.727 118.700 -0.010 0.000 2.459 251 N HA -0.041 4.699 4.740 -0.000 0.000 0.181 251 N C 1.653 177.152 175.510 -0.018 0.000 1.046 251 N CA 1.131 54.174 53.050 -0.012 0.000 0.904 251 N CB -0.135 38.345 38.487 -0.012 0.000 0.964 251 N HN 0.325 nan 8.380 nan 0.000 0.444 252 A N 0.522 123.326 122.820 -0.025 0.000 2.235 252 A HA -0.014 4.306 4.320 -0.000 0.000 0.208 252 A C 0.911 178.481 177.584 -0.024 0.000 1.172 252 A CA 0.604 52.625 52.037 -0.027 0.000 0.786 252 A CB 0.094 19.073 19.000 -0.035 0.000 0.804 252 A HN 0.042 nan 8.150 nan 0.000 0.479 253 K N -0.010 120.377 120.400 -0.022 0.000 2.168 253 K HA 0.340 4.660 4.320 -0.000 0.000 0.239 253 K C 0.069 176.660 176.600 -0.015 0.000 0.999 253 K CA -0.427 55.849 56.287 -0.019 0.000 0.900 253 K CB 0.960 33.449 32.500 -0.017 0.000 1.111 253 K HN 0.123 nan 8.250 nan 0.000 0.452 254 S N 1.777 117.469 115.700 -0.013 0.000 2.555 254 S HA 0.034 4.504 4.470 -0.000 0.000 0.293 254 S C -1.685 172.907 174.600 -0.013 0.000 1.248 254 S CA -1.020 57.172 58.200 -0.013 0.000 1.096 254 S CB 0.170 63.362 63.200 -0.013 0.000 0.881 254 S HN 0.236 nan 8.310 nan 0.000 0.498 255 P HA -0.161 nan 4.420 nan 0.000 0.215 255 P C 1.532 178.818 177.300 -0.025 0.000 1.153 255 P CA 1.093 64.183 63.100 -0.018 0.000 0.853 255 P CB 0.036 31.728 31.700 -0.014 0.000 0.788 256 Q N -0.522 119.266 119.800 -0.021 0.000 2.061 256 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 256 Q C 2.096 178.080 176.000 -0.026 0.000 0.984 256 Q CA 2.055 57.843 55.803 -0.025 0.000 0.846 256 Q CB -0.661 28.065 28.738 -0.021 0.000 0.902 256 Q HN 0.113 nan 8.270 nan 0.000 0.421 257 A N 0.403 123.213 122.820 -0.018 0.000 1.902 257 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 257 A C 2.011 179.593 177.584 -0.002 0.000 1.181 257 A CA 1.447 53.480 52.037 -0.007 0.000 0.623 257 A CB -0.513 18.484 19.000 -0.005 0.000 0.818 257 A HN 0.412 nan 8.150 nan 0.000 0.443 258 Q N -0.533 119.261 119.800 -0.011 0.000 2.050 258 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 258 Q C 2.266 178.233 176.000 -0.056 0.000 0.980 258 Q CA 1.576 57.373 55.803 -0.010 0.000 0.840 258 Q CB -0.479 28.249 28.738 -0.018 0.000 0.898 258 Q HN 0.712 nan 8.270 nan 0.000 0.424 259 R N -0.073 120.364 120.500 -0.105 0.000 2.097 259 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 259 R C 2.310 178.486 176.300 -0.207 0.000 1.135 259 R CA 1.804 57.767 56.100 -0.228 0.000 0.934 259 R CB -0.083 30.139 30.300 -0.130 0.000 0.846 259 R HN 0.217 nan 8.270 nan 0.000 0.431 260 M N 0.295 119.875 119.600 -0.033 0.000 2.117 260 M HA -0.170 4.309 4.480 -0.000 0.000 0.262 260 M C 2.384 178.820 176.300 0.227 0.000 1.065 260 M CA 1.510 56.873 55.300 0.104 0.000 1.114 260 M CB -0.944 31.686 32.600 0.050 0.000 1.361 260 M HN 0.207 nan 8.290 nan 0.000 0.408 261 L N -0.041 121.237 121.223 0.092 0.000 2.046 261 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 261 L C 2.672 179.636 176.870 0.158 0.000 1.077 261 L CA 1.357 56.227 54.840 0.050 0.000 0.747 261 L CB -0.665 41.442 42.059 0.081 0.000 0.896 261 L HN 0.308 nan 8.230 nan 0.000 0.432 262 K N 0.366 120.850 120.400 0.140 0.000 2.032 262 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 262 K C 2.101 178.861 176.600 0.267 0.000 1.048 262 K CA 1.782 58.171 56.287 0.169 0.000 0.927 262 K CB -0.294 32.130 32.500 -0.127 0.000 0.712 262 K HN 0.168 nan 8.250 nan 0.000 0.441 263 F N 0.393 120.494 119.950 0.251 0.000 2.234 263 F HA -0.117 4.410 4.527 0.000 0.000 0.299 263 F C 2.439 178.366 175.800 0.212 0.000 1.087 263 F CA 0.138 58.306 58.000 0.281 0.000 1.340 263 F CB -0.099 39.101 39.000 0.333 0.000 1.031 263 F HN 0.209 nan 8.300 nan 0.000 0.500 264 A N 0.197 123.173 122.820 0.259 0.000 1.930 264 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 264 A C 1.899 179.401 177.584 -0.137 0.000 1.175 264 A CA 1.158 53.066 52.037 -0.214 0.000 0.627 264 A CB -1.177 17.626 19.000 -0.329 0.000 0.815 264 A HN 0.364 nan 8.150 nan 0.000 0.443 265 F N 0.429 120.427 119.950 0.080 0.000 2.186 265 F HA -0.150 4.377 4.527 0.000 0.000 0.299 265 F C 2.194 178.068 175.800 0.123 0.000 1.090 265 F CA 1.167 59.221 58.000 0.089 0.000 1.307 265 F CB -0.149 38.914 39.000 0.105 0.000 1.019 265 F HN 0.202 nan 8.300 nan 0.000 0.489 266 N N 0.419 119.329 118.700 0.349 0.000 2.331 266 N HA -0.098 4.642 4.740 -0.000 0.000 0.180 266 N C 1.905 177.526 175.510 0.186 0.000 1.019 266 N CA 0.439 53.656 53.050 0.279 0.000 0.881 266 N CB -0.522 38.162 38.487 0.328 0.000 0.972 266 N HN 0.270 nan 8.380 nan 0.000 0.435 267 L N 0.661 121.952 121.223 0.114 0.000 1.941 267 L HA -0.237 4.103 4.340 -0.000 0.000 0.224 267 L C 1.928 178.813 176.870 0.024 0.000 1.081 267 L CA 1.533 56.387 54.840 0.024 0.000 0.784 267 L CB -0.372 41.605 42.059 -0.137 0.000 0.894 267 L HN 0.135 nan 8.230 nan 0.000 0.436 268 L N -0.780 120.450 121.223 0.011 0.000 2.056 268 L HA -0.237 4.102 4.340 -0.000 0.000 0.207 268 L C 2.269 179.168 176.870 0.048 0.000 1.078 268 L CA 1.197 56.046 54.840 0.016 0.000 0.749 268 L CB -0.781 41.281 42.059 0.005 0.000 0.901 268 L HN 0.346 nan 8.230 nan 0.000 0.433 269 D N 0.162 120.614 120.400 0.087 0.000 2.158 269 D HA -0.195 4.444 4.640 -0.000 0.000 0.197 269 D C 1.333 177.685 176.300 0.086 0.000 0.995 269 D CA 1.318 55.380 54.000 0.104 0.000 0.846 269 D CB -0.222 40.683 40.800 0.176 0.000 0.941 269 D HN 0.280 nan 8.370 nan 0.000 0.456 270 D N -0.446 120.017 120.400 0.106 0.000 2.325 270 D HA 0.219 4.858 4.640 -0.000 0.000 0.225 270 D C 1.449 177.784 176.300 0.059 0.000 1.096 270 D CA 0.556 54.626 54.000 0.116 0.000 0.844 270 D CB 0.209 41.119 40.800 0.183 0.000 0.925 270 D HN 0.184 nan 8.370 nan 0.000 0.513 271 G N 1.220 110.041 108.800 0.035 0.000 2.614 271 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.303 271 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.303 271 G C 1.145 176.043 174.900 -0.003 0.000 1.270 271 G CA 0.294 45.402 45.100 0.013 0.000 0.988 271 G HN 0.346 nan 8.290 nan 0.000 0.551 272 L N 0.330 121.546 121.223 -0.011 0.000 2.127 272 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 272 L C 3.146 179.980 176.870 -0.061 0.000 1.089 272 L CA 1.490 56.313 54.840 -0.029 0.000 0.757 272 L CB -0.660 41.383 42.059 -0.026 0.000 0.899 272 L HN 0.429 nan 8.230 nan 0.000 0.434 273 V N -0.199 119.675 119.914 -0.067 0.000 2.307 273 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 273 V C 2.644 178.623 176.094 -0.191 0.000 1.045 273 V CA 1.904 64.108 62.300 -0.160 0.000 1.024 273 V CB -1.407 30.324 31.823 -0.153 0.000 0.651 273 V HN 0.546 nan 8.190 nan 0.000 0.449 274 G N -0.875 107.882 108.800 -0.073 0.000 2.440 274 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.218 274 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.218 274 G C 1.564 176.439 174.900 -0.041 0.000 1.154 274 G CA 1.128 46.209 45.100 -0.032 0.000 0.767 274 G HN 0.547 nan 8.290 nan 0.000 0.552 275 Q N -0.414 119.365 119.800 -0.034 0.000 2.084 275 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 275 Q C 2.544 178.525 176.000 -0.032 0.000 0.978 275 Q CA 1.598 57.399 55.803 -0.004 0.000 0.844 275 Q CB -0.276 28.456 28.738 -0.009 0.000 0.898 275 Q HN 0.640 nan 8.270 nan 0.000 0.426 276 Q N 0.050 119.787 119.800 -0.105 0.000 2.077 276 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 276 Q C 2.096 177.961 176.000 -0.225 0.000 0.989 276 Q CA 1.795 57.507 55.803 -0.152 0.000 0.853 276 Q CB -0.119 28.503 28.738 -0.192 0.000 0.907 276 Q HN 0.490 nan 8.270 nan 0.000 0.418 277 L N -0.591 120.421 121.223 -0.352 0.000 2.072 277 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 277 L C 2.340 178.904 176.870 -0.510 0.000 1.079 277 L CA 0.868 55.323 54.840 -0.641 0.000 0.752 277 L CB -0.425 40.968 42.059 -1.110 0.000 0.906 277 L HN 0.230 nan 8.230 nan 0.000 0.436 278 F N 0.657 120.406 119.950 -0.335 0.000 2.102 278 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 278 F C 2.455 178.217 175.800 -0.063 0.000 1.105 278 F CA 1.374 59.325 58.000 -0.082 0.000 1.239 278 F CB -0.321 38.678 39.000 -0.003 0.000 0.991 278 F HN 0.005 nan 8.300 nan 0.000 0.474 279 A N 0.061 122.898 122.820 0.029 0.000 1.972 279 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 279 A C 2.465 179.975 177.584 -0.123 0.000 1.169 279 A CA 1.607 53.619 52.037 -0.041 0.000 0.635 279 A CB -1.798 17.202 19.000 0.001 0.000 0.810 279 A HN 0.511 nan 8.150 nan 0.000 0.446 280 G N -0.563 108.149 108.800 -0.147 0.000 2.422 280 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 280 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 280 G C 1.388 176.209 174.900 -0.132 0.000 1.146 280 G CA 0.984 45.999 45.100 -0.141 0.000 0.769 280 G HN 0.466 nan 8.290 nan 0.000 0.547 281 E N 0.813 120.915 120.200 -0.162 0.000 2.152 281 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 281 E C 2.882 179.367 176.600 -0.191 0.000 0.983 281 E CA 0.865 57.183 56.400 -0.137 0.000 0.818 281 E CB -0.471 29.179 29.700 -0.083 0.000 0.758 281 E HN 0.359 nan 8.360 nan 0.000 0.467 282 A N 0.705 123.363 122.820 -0.271 0.000 1.902 282 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 282 A C 2.450 179.972 177.584 -0.102 0.000 1.181 282 A CA 1.999 53.913 52.037 -0.204 0.000 0.623 282 A CB -0.884 18.001 19.000 -0.191 0.000 0.818 282 A HN 0.220 nan 8.150 nan 0.000 0.443 283 T N -0.866 113.637 114.554 -0.085 0.000 2.708 283 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 283 T C 2.103 176.799 174.700 -0.006 0.000 1.037 283 T CA 1.481 63.558 62.100 -0.039 0.000 1.146 283 T CB -0.243 68.596 68.868 -0.049 0.000 0.865 283 T HN 0.501 nan 8.240 nan 0.000 0.435 284 R N 0.440 120.917 120.500 -0.037 0.000 2.083 284 R HA -0.047 4.293 4.340 -0.000 0.000 0.237 284 R C 2.444 178.760 176.300 0.026 0.000 1.137 284 R CA 1.271 57.360 56.100 -0.018 0.000 0.951 284 R CB -0.520 29.753 30.300 -0.045 0.000 0.851 284 R HN 0.384 nan 8.270 nan 0.000 0.434 285 L N 0.082 121.296 121.223 -0.016 0.000 2.012 285 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 285 L C 2.727 179.600 176.870 0.005 0.000 1.073 285 L CA 1.486 56.316 54.840 -0.015 0.000 0.748 285 L CB -0.596 41.430 42.059 -0.055 0.000 0.891 285 L HN 0.301 nan 8.230 nan 0.000 0.431 286 A N -0.937 121.885 122.820 0.003 0.000 1.933 286 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 286 A C 2.184 179.780 177.584 0.021 0.000 1.175 286 A CA 1.485 53.519 52.037 -0.005 0.000 0.628 286 A CB -0.935 18.056 19.000 -0.016 0.000 0.814 286 A HN 0.472 nan 8.150 nan 0.000 0.444 287 Y N 0.059 120.330 120.300 -0.049 0.000 2.256 287 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 287 Y C 2.260 178.143 175.900 -0.028 0.000 1.155 287 Y CA 2.060 60.139 58.100 -0.035 0.000 1.203 287 Y CB -0.233 38.209 38.460 -0.030 0.000 0.980 287 Y HN 0.300 nan 8.280 nan 0.000 0.530 288 M N -0.212 119.450 119.600 0.103 0.000 2.492 288 M HA -0.036 4.444 4.480 -0.000 0.000 0.262 288 M C 0.904 177.188 176.300 -0.027 0.000 1.090 288 M CA 0.859 56.188 55.300 0.049 0.000 1.110 288 M CB -0.478 32.157 32.600 0.058 0.000 1.407 288 M HN 0.182 nan 8.290 nan 0.000 0.470 289 T N -2.169 112.348 114.554 -0.061 0.000 2.828 289 T HA 0.061 4.411 4.350 -0.000 0.000 0.290 289 T C 0.733 175.356 174.700 -0.127 0.000 1.019 289 T CA -0.693 61.356 62.100 -0.084 0.000 1.031 289 T CB 1.059 69.863 68.868 -0.108 0.000 1.001 289 T HN 0.063 nan 8.240 nan 0.000 0.531 290 D N 0.082 120.410 120.400 -0.120 0.000 2.117 290 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 290 D C 1.874 177.963 176.300 -0.350 0.000 0.987 290 D CA 1.336 55.273 54.000 -0.106 0.000 0.829 290 D CB -0.220 40.655 40.800 0.124 0.000 0.961 290 D HN 0.864 nan 8.370 nan 0.000 0.460 291 E N 0.537 120.242 120.200 -0.825 0.000 2.070 291 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 291 E C 1.939 178.436 176.600 -0.172 0.000 1.004 291 E CA 1.339 57.212 56.400 -0.878 0.000 0.805 291 E CB -0.001 29.233 29.700 -0.776 0.000 0.744 291 E HN 0.179 nan 8.360 nan 0.000 0.451 292 A N 0.277 122.990 122.820 -0.179 0.000 2.015 292 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 292 A C 2.296 179.788 177.584 -0.153 0.000 1.163 292 A CA 1.014 52.974 52.037 -0.128 0.000 0.646 292 A CB -0.400 18.479 19.000 -0.201 0.000 0.806 292 A HN 0.282 nan 8.150 nan 0.000 0.448 293 V N -0.087 119.734 119.914 -0.156 0.000 2.307 293 V HA -0.196 3.923 4.120 -0.000 0.000 0.245 293 V C 2.456 178.528 176.094 -0.037 0.000 1.045 293 V CA 2.313 64.544 62.300 -0.116 0.000 1.024 293 V CB -0.432 31.343 31.823 -0.081 0.000 0.651 293 V HN 0.589 nan 8.190 nan 0.000 0.449 294 E N 0.012 120.213 120.200 0.003 0.000 2.070 294 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 294 E C 2.119 178.691 176.600 -0.046 0.000 1.004 294 E CA 1.663 58.059 56.400 -0.006 0.000 0.805 294 E CB -0.654 29.073 29.700 0.044 0.000 0.744 294 E HN 0.686 nan 8.360 nan 0.000 0.451 295 G N 1.557 110.410 108.800 0.088 0.000 2.422 295 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 295 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 295 G C 1.626 176.602 174.900 0.126 0.000 1.146 295 G CA 1.024 46.248 45.100 0.208 0.000 0.769 295 G HN 0.266 nan 8.290 nan 0.000 0.547 296 R N 0.182 120.721 120.500 0.064 0.000 2.119 296 R HA 0.014 4.354 4.340 -0.000 0.000 0.222 296 R C 1.671 178.043 176.300 0.120 0.000 1.088 296 R CA 1.487 57.635 56.100 0.080 0.000 0.984 296 R CB -0.431 29.861 30.300 -0.013 0.000 0.884 296 R HN 0.109 nan 8.270 nan 0.000 0.447 297 D N 1.568 122.000 120.400 0.053 0.000 2.078 297 D HA -0.100 4.540 4.640 -0.000 0.000 0.193 297 D C 1.941 178.263 176.300 0.036 0.000 0.990 297 D CA 2.110 56.131 54.000 0.034 0.000 0.827 297 D CB -0.414 40.387 40.800 0.001 0.000 0.975 297 D HN 0.395 nan 8.370 nan 0.000 0.451 298 A N -0.043 122.788 122.820 0.018 0.000 2.024 298 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 298 A C 2.049 179.674 177.584 0.068 0.000 1.164 298 A CA 1.004 53.042 52.037 0.002 0.000 0.643 298 A CB -0.877 18.084 19.000 -0.064 0.000 0.806 298 A HN 0.301 nan 8.150 nan 0.000 0.451 299 F N 0.031 119.977 119.950 -0.007 0.000 2.098 299 F HA -0.044 4.483 4.527 -0.000 0.000 0.294 299 F C 1.855 177.659 175.800 0.007 0.000 1.107 299 F CA 1.536 59.543 58.000 0.011 0.000 1.234 299 F CB -0.335 38.683 39.000 0.029 0.000 1.002 299 F HN 0.139 nan 8.300 nan 0.000 0.472 300 L N 0.047 121.204 121.223 -0.110 0.000 2.056 300 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 300 L C 2.198 178.963 176.870 -0.174 0.000 1.078 300 L CA 1.464 56.179 54.840 -0.207 0.000 0.749 300 L CB -0.530 41.519 42.059 -0.017 0.000 0.901 300 L HN 0.257 nan 8.230 nan 0.000 0.433 301 Q N -0.513 119.229 119.800 -0.097 0.000 2.482 301 Q HA -0.155 4.185 4.340 -0.000 0.000 0.209 301 Q C 0.441 176.386 176.000 -0.090 0.000 0.961 301 Q CA 0.054 55.810 55.803 -0.078 0.000 0.945 301 Q CB 0.257 28.966 28.738 -0.048 0.000 1.012 301 Q HN 0.145 nan 8.270 nan 0.000 0.515 302 K N 0.278 120.601 120.400 -0.129 0.000 3.274 302 K HA -0.242 4.078 4.320 -0.000 0.000 0.305 302 K C -0.213 176.353 176.600 -0.057 0.000 1.225 302 K CA 1.147 57.369 56.287 -0.109 0.000 0.904 302 K CB -0.905 31.531 32.500 -0.108 0.000 1.227 302 K HN 0.459 nan 8.250 nan 0.000 0.453 303 R N -0.116 120.355 120.500 -0.049 0.000 2.553 303 R HA 0.529 4.869 4.340 -0.000 0.000 0.263 303 R C -2.313 173.965 176.300 -0.037 0.000 1.066 303 R CA -1.610 54.465 56.100 -0.042 0.000 1.135 303 R CB 0.312 30.582 30.300 -0.051 0.000 1.148 303 R HN -0.152 nan 8.270 nan 0.000 0.558 304 P HA 0.221 nan 4.420 nan 0.000 0.275 304 P C -2.524 174.689 177.300 -0.145 0.000 1.227 304 P CA -1.390 61.675 63.100 -0.059 0.000 0.781 304 P CB 0.374 32.046 31.700 -0.047 0.000 0.906 305 P HA 0.226 nan 4.420 nan 0.000 0.275 305 P C -0.758 176.134 177.300 -0.680 0.000 1.228 305 P CA 0.143 62.913 63.100 -0.549 0.000 0.786 305 P CB 0.315 31.497 31.700 -0.864 0.000 0.927 306 D N 1.227 121.251 120.400 -0.627 0.000 2.392 306 D HA 0.252 4.892 4.640 -0.000 0.000 0.228 306 D C -0.466 175.625 176.300 -0.347 0.000 1.074 306 D CA -0.418 53.329 54.000 -0.421 0.000 0.838 306 D CB 0.342 41.015 40.800 -0.212 0.000 1.067 306 D HN 0.324 nan 8.370 nan 0.000 0.511 307 W N 2.327 123.687 121.300 0.100 0.000 3.220 307 W HA 0.088 4.748 4.660 -0.000 0.000 0.328 307 W C 2.146 178.695 176.519 0.050 0.000 1.205 307 W CA -0.224 57.231 57.345 0.184 0.000 1.773 307 W CB 0.208 29.760 29.460 0.153 0.000 1.086 307 W HN 0.410 nan 8.180 nan 0.000 0.622 308 S N 0.699 116.445 115.700 0.076 0.000 2.382 308 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 308 S C -0.372 174.125 174.600 -0.172 0.000 1.027 308 S CA 1.006 59.189 58.200 -0.028 0.000 0.991 308 S CB -1.833 61.337 63.200 -0.051 0.000 0.823 308 S HN 0.098 nan 8.310 nan 0.000 0.469 309 P HA 0.106 nan 4.420 nan 0.000 0.220 309 P C -0.240 176.706 177.300 -0.589 0.000 1.148 309 P CA 0.631 63.341 63.100 -0.651 0.000 0.803 309 P CB -0.199 30.855 31.700 -1.076 0.000 0.782 310 F N 0.720 120.715 119.950 0.075 0.000 2.411 310 F HA 0.423 4.950 4.527 -0.000 0.000 0.352 310 F C -1.966 173.807 175.800 -0.045 0.000 1.123 310 F CA -2.930 55.100 58.000 0.049 0.000 1.044 310 F CB 0.356 39.434 39.000 0.129 0.000 1.135 310 F HN -0.195 nan 8.300 nan 0.000 0.461 311 P HA 0.365 nan 4.420 nan 0.000 0.278 311 P C -0.839 176.286 177.300 -0.291 0.000 1.258 311 P CA -0.950 62.001 63.100 -0.249 0.000 0.811 311 P CB 0.832 32.261 31.700 -0.453 0.000 1.063 312 R N 0.755 121.159 120.500 -0.160 0.000 2.870 312 R HA 0.256 4.596 4.340 -0.000 0.000 0.254 312 R C -0.310 176.021 176.300 0.051 0.000 1.392 312 R CA -0.235 55.841 56.100 -0.041 0.000 1.322 312 R CB -1.005 29.299 30.300 0.006 0.000 1.205 312 R HN 0.462 nan 8.270 nan 0.000 0.597 313 Y N 2.563 122.952 120.300 0.147 0.000 2.683 313 Y HA -0.015 4.535 4.550 0.000 0.000 0.340 313 Y C 0.647 176.673 175.900 0.209 0.000 1.245 313 Y CA 0.229 58.412 58.100 0.139 0.000 1.485 313 Y CB 0.300 38.782 38.460 0.036 0.000 1.328 313 Y HN 0.370 nan 8.280 nan 0.000 0.603 314 F N 0.000 120.059 119.950 0.182 0.000 2.286 314 F HA 0.000 4.527 4.527 0.000 0.000 0.279 314 F CA 0.000 58.057 58.000 0.095 0.000 1.383 314 F CB 0.000 39.035 39.000 0.059 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574