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 2wvs_1_A DATA FIRST_RESID 35 DATA SEQUENCE EIPLKYGATN EGKRQDPAMQ KFRDNRLGAF IHWGLYAIPG GEWNGKVYGG DATA SEQUENCE AAEWLKSWAK VPADEWLKLM DQWNPTKFDA KKWAKMAKEM GTKYVKITTK DATA SEQUENCE HHEGFCLWPS KYTKYTVANT PYKRDILGEL VKAYNDEGID VHFYFSVMDW DATA SEQUENCE SNPDYRYDIK SKEDSIAFSR FLEFTDNQLK ELATRYPTVK DFWFDGTWDA DATA SEQUENCE SVKKNGWWTA HAEQMLKELV PGVAINSRLR ADDKGKRHFD SNGRLMGDYE DATA SEQUENCE SGYQRRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRAAK 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.604 176.600 0.006 0.000 1.382 35 E CA 0.000 56.406 56.400 0.011 0.000 0.976 35 E CB 0.000 29.706 29.700 0.011 0.000 0.812 36 I N 5.620 126.193 120.570 0.006 0.000 2.416 36 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 36 I C -1.823 174.291 176.117 -0.006 0.000 1.051 36 I CA -1.909 59.392 61.300 0.002 0.000 1.375 36 I CB 0.845 38.849 38.000 0.007 0.000 1.407 36 I HN 0.373 nan 8.210 nan 0.000 0.516 37 P HA 0.292 nan 4.420 nan 0.000 0.276 37 P C -1.136 176.138 177.300 -0.043 0.000 1.235 37 P CA -0.047 63.036 63.100 -0.028 0.000 0.772 37 P CB 0.946 32.627 31.700 -0.030 0.000 0.871 38 L N 3.191 124.378 121.223 -0.061 0.000 2.401 38 L HA 0.396 4.735 4.340 -0.000 0.000 0.266 38 L C 1.491 178.254 176.870 -0.179 0.000 0.991 38 L CA -0.716 54.068 54.840 -0.094 0.000 0.818 38 L CB 2.478 44.509 42.059 -0.047 0.000 1.321 38 L HN 0.230 nan 8.230 nan 0.000 0.413 39 K N 1.112 121.297 120.400 -0.358 0.000 2.262 39 K HA 0.058 4.378 4.320 -0.000 0.000 0.200 39 K C 0.006 176.236 176.600 -0.617 0.000 1.049 39 K CA 1.104 57.023 56.287 -0.612 0.000 0.979 39 K CB 0.309 32.202 32.500 -1.012 0.000 0.773 39 K HN 0.446 nan 8.250 nan 0.000 0.474 40 Y N -0.436 119.873 120.300 0.014 0.000 2.716 40 Y HA 0.315 4.865 4.550 -0.000 0.000 0.260 40 Y C 0.789 176.670 175.900 -0.033 0.000 1.141 40 Y CA -0.946 57.152 58.100 -0.003 0.000 1.168 40 Y CB 0.295 38.770 38.460 0.024 0.000 1.189 40 Y HN -0.086 nan 8.280 nan 0.000 0.549 41 G N 0.504 109.328 108.800 0.040 0.000 2.508 41 G HA2 0.522 4.482 3.960 -0.000 0.000 0.278 41 G HA3 0.522 4.482 3.960 -0.000 0.000 0.278 41 G C 0.048 174.939 174.900 -0.015 0.000 1.389 41 G CA -0.320 44.786 45.100 0.010 0.000 1.050 41 G HN 0.390 nan 8.290 nan 0.000 0.522 42 A N -1.548 121.254 122.820 -0.029 0.000 2.547 42 A HA 0.428 4.748 4.320 -0.000 0.000 0.233 42 A C 1.448 179.010 177.584 -0.037 0.000 1.067 42 A CA 1.183 53.191 52.037 -0.049 0.000 0.763 42 A CB 0.057 19.034 19.000 -0.038 0.000 1.007 42 A HN 1.270 nan 8.150 nan 0.000 0.506 43 T N -1.125 113.401 114.554 -0.047 0.000 3.028 43 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 43 T C 0.453 175.139 174.700 -0.023 0.000 0.979 43 T CA 0.346 62.424 62.100 -0.036 0.000 1.004 43 T CB -0.463 68.375 68.868 -0.051 0.000 1.120 43 T HN 0.613 nan 8.240 nan 0.000 0.482 44 N N 2.392 121.077 118.700 -0.026 0.000 2.470 44 N HA 0.187 4.927 4.740 -0.000 0.000 0.268 44 N C 0.834 176.357 175.510 0.021 0.000 1.136 44 N CA -0.434 52.616 53.050 -0.000 0.000 0.961 44 N CB 1.142 39.631 38.487 0.004 0.000 1.067 44 N HN 0.238 nan 8.380 nan 0.000 0.468 45 E N 1.492 121.712 120.200 0.034 0.000 2.005 45 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 45 E C 1.289 177.938 176.600 0.082 0.000 0.987 45 E CA 0.863 57.294 56.400 0.051 0.000 0.814 45 E CB -0.358 29.369 29.700 0.045 0.000 0.772 45 E HN 0.681 nan 8.360 nan 0.000 0.453 46 G N 0.677 109.529 108.800 0.087 0.000 3.134 46 G HA2 0.293 4.253 3.960 -0.000 0.000 0.158 46 G HA3 0.293 4.253 3.960 -0.000 0.000 0.158 46 G C -0.393 174.590 174.900 0.138 0.000 1.334 46 G CA -0.530 44.644 45.100 0.123 0.000 1.001 46 G HN -0.063 nan 8.290 nan 0.000 0.600 47 K N 0.784 121.273 120.400 0.149 0.000 2.249 47 K HA 0.285 4.604 4.320 -0.000 0.000 0.280 47 K C 0.128 176.786 176.600 0.098 0.000 1.033 47 K CA -0.075 56.301 56.287 0.147 0.000 0.946 47 K CB 1.227 33.824 32.500 0.162 0.000 1.005 47 K HN 0.216 nan 8.250 nan 0.000 0.469 48 R N 1.689 122.235 120.500 0.076 0.000 2.643 48 R HA -0.010 4.330 4.340 -0.000 0.000 0.270 48 R C 0.497 176.829 176.300 0.053 0.000 1.061 48 R CA 0.205 56.333 56.100 0.047 0.000 1.107 48 R CB 0.516 30.827 30.300 0.019 0.000 0.999 48 R HN 0.486 nan 8.270 nan 0.000 0.460 49 Q N 1.492 121.318 119.800 0.044 0.000 2.084 49 Q HA 0.039 4.379 4.340 -0.000 0.000 0.230 49 Q C -0.819 175.202 176.000 0.035 0.000 0.806 49 Q CA 0.025 55.856 55.803 0.047 0.000 1.083 49 Q CB 0.672 29.441 28.738 0.052 0.000 1.208 49 Q HN 0.728 nan 8.270 nan 0.000 0.462 50 D N -0.275 120.141 120.400 0.026 0.000 2.362 50 D HA 0.074 4.713 4.640 -0.000 0.000 0.242 50 D C -1.871 174.443 176.300 0.022 0.000 1.132 50 D CA -1.388 52.624 54.000 0.019 0.000 0.907 50 D CB 1.828 42.634 40.800 0.010 0.000 1.195 50 D HN -0.207 nan 8.370 nan 0.000 0.429 51 P HA -0.153 nan 4.420 nan 0.000 0.217 51 P C 1.303 178.617 177.300 0.023 0.000 1.148 51 P CA 1.974 65.087 63.100 0.022 0.000 0.828 51 P CB 0.035 31.744 31.700 0.016 0.000 0.783 52 A N -1.327 121.503 122.820 0.017 0.000 1.930 52 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 52 A C 2.201 179.808 177.584 0.038 0.000 1.175 52 A CA 1.856 53.904 52.037 0.019 0.000 0.627 52 A CB -1.287 17.715 19.000 0.003 0.000 0.815 52 A HN 0.109 nan 8.150 nan 0.000 0.443 53 M N -0.186 119.429 119.600 0.026 0.000 2.200 53 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 53 M C 2.121 178.476 176.300 0.092 0.000 1.066 53 M CA 1.491 56.812 55.300 0.034 0.000 1.127 53 M CB -0.473 32.125 32.600 -0.003 0.000 1.379 53 M HN 0.506 nan 8.290 nan 0.000 0.420 54 Q N -0.575 119.266 119.800 0.068 0.000 2.135 54 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 54 Q C 2.037 178.075 176.000 0.064 0.000 0.981 54 Q CA 1.562 57.407 55.803 0.069 0.000 0.856 54 Q CB -0.363 28.406 28.738 0.052 0.000 0.902 54 Q HN 0.332 nan 8.270 nan 0.000 0.425 55 K N 1.068 121.500 120.400 0.052 0.000 2.025 55 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 55 K C 1.628 178.225 176.600 -0.005 0.000 1.049 55 K CA 1.037 57.337 56.287 0.021 0.000 0.933 55 K CB -0.653 31.855 32.500 0.013 0.000 0.714 55 K HN 0.131 nan 8.250 nan 0.000 0.438 56 F N 1.560 121.430 119.950 -0.134 0.000 2.063 56 F HA -0.321 4.206 4.527 -0.000 0.000 0.298 56 F C 2.433 178.090 175.800 -0.237 0.000 1.105 56 F CA 2.518 60.380 58.000 -0.231 0.000 1.215 56 F CB -0.287 38.586 39.000 -0.212 0.000 0.972 56 F HN 0.089 nan 8.300 nan 0.000 0.483 57 R N 0.247 120.827 120.500 0.133 0.000 2.062 57 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 57 R C 1.961 178.252 176.300 -0.015 0.000 1.136 57 R CA 1.985 58.130 56.100 0.074 0.000 0.948 57 R CB -0.654 29.728 30.300 0.137 0.000 0.845 57 R HN 0.231 nan 8.270 nan 0.000 0.430 58 D N 0.666 121.074 120.400 0.013 0.000 2.182 58 D HA -0.154 4.485 4.640 -0.000 0.000 0.201 58 D C 1.523 177.850 176.300 0.044 0.000 0.986 58 D CA 0.901 54.923 54.000 0.036 0.000 0.847 58 D CB -0.457 40.367 40.800 0.041 0.000 0.942 58 D HN 0.268 nan 8.370 nan 0.000 0.467 59 N N 0.599 119.273 118.700 -0.042 0.000 2.060 59 N HA -0.191 4.549 4.740 -0.000 0.000 0.195 59 N C 1.180 176.783 175.510 0.155 0.000 1.028 59 N CA 1.022 54.072 53.050 0.001 0.000 0.861 59 N CB 0.040 38.395 38.487 -0.221 0.000 1.029 59 N HN 0.066 nan 8.380 nan 0.000 0.428 60 R N -1.673 118.854 120.500 0.045 0.000 1.732 60 R HA -0.230 4.110 4.340 -0.000 0.000 0.091 60 R C 0.256 176.628 176.300 0.121 0.000 0.933 60 R CA 1.313 57.446 56.100 0.055 0.000 1.938 60 R CB -1.812 28.512 30.300 0.040 0.000 0.530 60 R HN 0.394 nan 8.270 nan 0.000 0.704 61 L N 1.339 122.665 121.223 0.173 0.000 2.280 61 L HA 0.693 5.033 4.340 -0.000 0.000 0.287 61 L C 0.381 177.137 176.870 -0.191 0.000 1.023 61 L CA 0.348 55.207 54.840 0.031 0.000 0.819 61 L CB 1.496 43.596 42.059 0.068 0.000 1.212 61 L HN 0.376 nan 8.230 nan 0.000 0.420 62 G N 3.205 111.639 108.800 -0.610 0.000 2.644 62 G HA2 0.836 4.796 3.960 -0.000 0.000 0.307 62 G HA3 0.836 4.796 3.960 -0.000 0.000 0.307 62 G C -1.638 172.946 174.900 -0.526 0.000 1.250 62 G CA -0.358 43.991 45.100 -1.251 0.000 0.996 62 G HN 0.939 nan 8.290 nan 0.000 0.489 63 A N -0.565 121.997 122.820 -0.429 0.000 2.374 63 A HA 0.795 5.114 4.320 -0.000 0.000 0.317 63 A C -1.591 176.007 177.584 0.022 0.000 1.094 63 A CA -0.670 51.360 52.037 -0.013 0.000 0.765 63 A CB 1.288 20.329 19.000 0.068 0.000 1.268 63 A HN 0.631 nan 8.150 nan 0.000 0.438 64 F N 1.909 121.966 119.950 0.179 0.000 2.469 64 F HA 0.567 5.094 4.527 -0.000 0.000 0.332 64 F C -0.429 175.612 175.800 0.401 0.000 1.103 64 F CA -0.890 57.244 58.000 0.223 0.000 0.979 64 F CB 1.314 40.488 39.000 0.290 0.000 1.137 64 F HN 0.300 nan 8.300 nan 0.000 0.463 65 I N 5.102 126.101 120.570 0.714 0.000 2.354 65 I HA 0.176 4.345 4.170 -0.000 0.000 0.286 65 I C -0.867 175.598 176.117 0.580 0.000 1.007 65 I CA -0.573 61.113 61.300 0.642 0.000 1.167 65 I CB 1.047 39.403 38.000 0.594 0.000 1.320 65 I HN 0.549 nan 8.210 nan 0.000 0.458 66 H N 5.726 125.121 119.070 0.541 0.000 2.623 66 H HA 0.339 4.894 4.556 -0.000 0.000 0.299 66 H C -1.220 174.556 175.328 0.747 0.000 1.052 66 H CA -0.013 56.335 56.048 0.500 0.000 1.231 66 H CB 0.856 30.821 29.762 0.337 0.000 1.389 66 H HN 0.509 nan 8.280 nan 0.000 0.469 67 W N 3.542 125.150 121.300 0.512 0.000 2.968 67 W HA 0.571 5.231 4.660 -0.000 0.000 0.337 67 W C -0.583 175.999 176.519 0.105 0.000 1.060 67 W CA -0.655 56.923 57.345 0.387 0.000 1.240 67 W CB 1.559 31.291 29.460 0.454 0.000 1.370 67 W HN 0.706 nan 8.180 nan 0.000 0.459 68 G N 2.581 111.071 108.800 -0.516 0.000 2.570 68 G HA2 0.217 4.177 3.960 -0.000 0.000 0.310 68 G HA3 0.217 4.177 3.960 -0.000 0.000 0.310 68 G C -0.327 173.961 174.900 -1.020 0.000 1.266 68 G CA -0.662 43.938 45.100 -0.832 0.000 0.825 68 G HN 0.380 nan 8.290 nan 0.000 0.483 69 L N 0.160 120.883 121.223 -0.834 0.000 2.217 69 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 69 L C 2.724 179.435 176.870 -0.265 0.000 1.107 69 L CA 1.228 55.686 54.840 -0.637 0.000 0.783 69 L CB -0.599 41.003 42.059 -0.762 0.000 0.919 69 L HN 0.691 nan 8.230 nan 0.000 0.442 70 Y N -0.574 119.902 120.300 0.293 0.000 2.298 70 Y HA -0.149 4.401 4.550 -0.000 0.000 0.287 70 Y C 2.452 178.578 175.900 0.378 0.000 1.164 70 Y CA 0.524 58.911 58.100 0.478 0.000 1.229 70 Y CB -1.415 37.339 38.460 0.490 0.000 0.977 70 Y HN 0.053 nan 8.280 nan 0.000 0.538 71 A N 0.920 123.944 122.820 0.340 0.000 2.070 71 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 71 A C 2.163 179.912 177.584 0.274 0.000 1.159 71 A CA 1.685 53.988 52.037 0.443 0.000 0.656 71 A CB -1.056 18.223 19.000 0.464 0.000 0.800 71 A HN 0.600 nan 8.150 nan 0.000 0.453 72 I N 0.271 120.938 120.570 0.161 0.000 2.162 72 I HA -0.099 4.071 4.170 -0.000 0.000 0.238 72 I C -0.188 176.016 176.117 0.145 0.000 1.076 72 I CA 1.175 62.523 61.300 0.079 0.000 1.353 72 I CB -0.883 37.110 38.000 -0.012 0.000 1.063 72 I HN 0.238 nan 8.210 nan 0.000 0.408 73 P HA -0.007 nan 4.420 nan 0.000 0.229 73 P C 1.030 178.512 177.300 0.303 0.000 1.160 73 P CA 1.286 64.555 63.100 0.282 0.000 0.777 73 P CB 0.007 31.989 31.700 0.470 0.000 0.814 74 G N 0.108 109.131 108.800 0.372 0.000 2.305 74 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.287 74 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.287 74 G C 0.888 175.798 174.900 0.018 0.000 1.036 74 G CA 0.516 45.843 45.100 0.379 0.000 0.887 74 G HN 0.714 nan 8.290 nan 0.000 0.505 75 G N -1.458 107.421 108.800 0.131 0.000 2.179 75 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 75 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 75 G C -0.001 175.054 174.900 0.258 0.000 0.990 75 G CA 0.886 45.993 45.100 0.012 0.000 0.646 75 G HN 1.329 nan 8.290 nan 0.000 0.517 76 E N 0.046 120.431 120.200 0.308 0.000 2.155 76 E HA 0.442 4.792 4.350 -0.000 0.000 0.264 76 E C -1.087 175.823 176.600 0.517 0.000 0.886 76 E CA -1.101 55.526 56.400 0.377 0.000 0.752 76 E CB 0.720 30.551 29.700 0.219 0.000 1.133 76 E HN 0.282 nan 8.360 nan 0.000 0.414 77 W N 5.668 127.184 121.300 0.359 0.000 2.475 77 W HA 0.260 4.920 4.660 -0.000 0.000 0.320 77 W C -0.483 176.193 176.519 0.262 0.000 1.022 77 W CA -0.533 56.991 57.345 0.299 0.000 1.240 77 W CB 0.658 30.294 29.460 0.292 0.000 1.328 77 W HN 0.769 nan 8.180 nan 0.000 0.439 78 N N 3.743 122.251 118.700 -0.319 0.000 2.714 78 N HA -0.222 4.518 4.740 -0.000 0.000 0.253 78 N C 0.816 176.317 175.510 -0.014 0.000 1.024 78 N CA 0.924 53.844 53.050 -0.216 0.000 0.726 78 N CB -1.021 37.375 38.487 -0.152 0.000 0.908 78 N HN 0.890 nan 8.380 nan 0.000 0.542 79 G N -0.362 108.437 108.800 -0.001 0.000 2.189 79 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.267 79 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.267 79 G C 0.073 175.011 174.900 0.064 0.000 0.975 79 G CA 0.987 46.105 45.100 0.030 0.000 0.644 79 G HN 0.564 nan 8.290 nan 0.000 0.537 80 K N 0.592 121.065 120.400 0.122 0.000 2.235 80 K HA 0.583 4.903 4.320 -0.000 0.000 0.266 80 K C -0.061 176.620 176.600 0.135 0.000 0.980 80 K CA -0.705 55.617 56.287 0.058 0.000 0.849 80 K CB 1.513 33.993 32.500 -0.033 0.000 1.098 80 K HN -0.001 nan 8.250 nan 0.000 0.445 81 V N 5.801 125.752 119.914 0.061 0.000 2.385 81 V HA 0.179 4.299 4.120 -0.000 0.000 0.269 81 V C -0.613 175.536 176.094 0.092 0.000 1.043 81 V CA -0.527 61.873 62.300 0.166 0.000 0.906 81 V CB -0.071 31.845 31.823 0.155 0.000 0.995 81 V HN 0.621 nan 8.190 nan 0.000 0.467 82 Y N 2.442 122.887 120.300 0.241 0.000 2.310 82 Y HA 0.467 5.017 4.550 -0.000 0.000 0.326 82 Y C 1.491 177.509 175.900 0.197 0.000 1.151 82 Y CA 0.094 58.307 58.100 0.189 0.000 1.195 82 Y CB 1.506 40.114 38.460 0.248 0.000 1.210 82 Y HN 0.657 nan 8.280 nan 0.000 0.483 83 G N 1.640 110.510 108.800 0.116 0.000 2.683 83 G HA2 0.101 4.061 3.960 -0.000 0.000 0.213 83 G HA3 0.101 4.061 3.960 -0.000 0.000 0.213 83 G C 0.814 175.644 174.900 -0.115 0.000 1.142 83 G CA 0.331 45.419 45.100 -0.021 0.000 0.793 83 G HN 0.882 nan 8.290 nan 0.000 0.534 84 G N 0.008 108.646 108.800 -0.270 0.000 2.684 84 G HA2 0.462 4.421 3.960 -0.000 0.000 0.255 84 G HA3 0.462 4.421 3.960 -0.000 0.000 0.255 84 G C 0.510 175.505 174.900 0.160 0.000 1.219 84 G CA 0.136 44.971 45.100 -0.442 0.000 0.901 84 G HN 0.609 nan 8.290 nan 0.000 0.548 85 A N -0.136 122.912 122.820 0.380 0.000 2.566 85 A HA 0.434 4.754 4.320 -0.000 0.000 0.245 85 A C 1.867 179.841 177.584 0.651 0.000 1.056 85 A CA 0.798 53.132 52.037 0.495 0.000 0.757 85 A CB -0.100 19.213 19.000 0.522 0.000 0.979 85 A HN 1.787 nan 8.150 nan 0.000 0.508 86 A N 2.440 125.575 122.820 0.524 0.000 1.948 86 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 86 A C 1.916 179.703 177.584 0.338 0.000 1.177 86 A CA 1.835 54.165 52.037 0.488 0.000 0.636 86 A CB -0.342 18.925 19.000 0.446 0.000 0.815 86 A HN 0.968 nan 8.150 nan 0.000 0.449 87 E N -1.620 118.631 120.200 0.085 0.000 2.418 87 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 87 E C 1.020 177.545 176.600 -0.126 0.000 1.026 87 E CA 0.619 56.733 56.400 -0.477 0.000 0.862 87 E CB -0.416 28.498 29.700 -1.310 0.000 0.799 87 E HN 0.810 nan 8.360 nan 0.000 0.518 88 W N 0.784 122.076 121.300 -0.013 0.000 3.278 88 W HA 0.255 4.915 4.660 -0.000 0.000 0.308 88 W C 1.675 177.794 176.519 -0.668 0.000 1.253 88 W CA -0.516 56.709 57.345 -0.199 0.000 1.759 88 W CB -0.067 29.184 29.460 -0.349 0.000 1.093 88 W HN 0.085 nan 8.180 nan 0.000 0.648 89 L N 1.795 122.969 121.223 -0.082 0.000 2.137 89 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 89 L C 2.472 178.968 176.870 -0.624 0.000 1.085 89 L CA 2.069 56.836 54.840 -0.122 0.000 0.760 89 L CB -0.595 41.589 42.059 0.208 0.000 0.893 89 L HN 0.041 nan 8.230 nan 0.000 0.434 90 K N -1.360 118.376 120.400 -1.107 0.000 2.063 90 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 90 K C 2.319 178.326 176.600 -0.989 0.000 1.048 90 K CA 1.690 57.205 56.287 -1.286 0.000 0.928 90 K CB -0.328 31.166 32.500 -1.676 0.000 0.713 90 K HN 0.420 nan 8.250 nan 0.000 0.442 91 S N -0.114 114.945 115.700 -1.068 0.000 2.356 91 S HA -0.123 4.346 4.470 -0.000 0.000 0.223 91 S C 1.624 175.929 174.600 -0.492 0.000 1.032 91 S CA 1.364 59.054 58.200 -0.850 0.000 1.005 91 S CB -0.381 62.355 63.200 -0.773 0.000 0.867 91 S HN 0.563 nan 8.310 nan 0.000 0.449 92 W N 1.212 122.371 121.300 -0.236 0.000 2.388 92 W HA 0.122 4.782 4.660 -0.000 0.000 0.294 92 W C 2.444 178.674 176.519 -0.482 0.000 1.212 92 W CA 0.298 57.486 57.345 -0.262 0.000 1.271 92 W CB -0.300 29.013 29.460 -0.244 0.000 1.126 92 W HN 0.319 nan 8.180 nan 0.000 0.535 93 A N 0.142 122.669 122.820 -0.488 0.000 2.275 93 A HA 0.115 4.435 4.320 -0.000 0.000 0.212 93 A C 0.897 178.394 177.584 -0.145 0.000 1.201 93 A CA 0.133 51.943 52.037 -0.377 0.000 0.843 93 A CB -0.328 18.439 19.000 -0.389 0.000 0.873 93 A HN 0.087 nan 8.150 nan 0.000 0.492 94 K N -0.619 119.653 120.400 -0.214 0.000 3.148 94 K HA -0.128 4.192 4.320 -0.000 0.000 0.267 94 K C -0.319 176.165 176.600 -0.193 0.000 0.996 94 K CA 0.752 56.928 56.287 -0.185 0.000 0.737 94 K CB -2.879 29.588 32.500 -0.054 0.000 1.308 94 K HN 0.329 nan 8.250 nan 0.000 0.470 95 V N 1.368 121.075 119.914 -0.345 0.000 2.488 95 V HA 0.144 4.263 4.120 -0.000 0.000 0.277 95 V C -1.473 174.510 176.094 -0.184 0.000 1.046 95 V CA -1.364 60.777 62.300 -0.264 0.000 0.986 95 V CB 0.703 32.238 31.823 -0.480 0.000 0.989 95 V HN 0.119 nan 8.190 nan 0.000 0.475 96 P HA 0.184 nan 4.420 nan 0.000 0.272 96 P C 0.656 177.957 177.300 0.001 0.000 1.223 96 P CA -0.090 62.989 63.100 -0.035 0.000 0.784 96 P CB 0.813 32.525 31.700 0.021 0.000 0.923 97 A N 2.489 125.301 122.820 -0.014 0.000 1.883 97 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 97 A C 1.589 179.193 177.584 0.033 0.000 1.186 97 A CA 2.387 54.429 52.037 0.008 0.000 0.624 97 A CB -1.716 17.275 19.000 -0.016 0.000 0.822 97 A HN 0.594 nan 8.150 nan 0.000 0.444 98 D N -0.723 119.705 120.400 0.047 0.000 2.104 98 D HA -0.189 4.450 4.640 -0.000 0.000 0.194 98 D C 1.943 178.291 176.300 0.080 0.000 0.994 98 D CA 1.633 55.674 54.000 0.070 0.000 0.830 98 D CB -0.191 40.657 40.800 0.079 0.000 0.959 98 D HN 0.787 nan 8.370 nan 0.000 0.452 99 E N -0.078 120.187 120.200 0.108 0.000 2.072 99 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 99 E C 1.872 178.574 176.600 0.171 0.000 0.985 99 E CA 0.768 57.265 56.400 0.161 0.000 0.801 99 E CB -0.222 29.613 29.700 0.224 0.000 0.750 99 E HN 0.504 nan 8.360 nan 0.000 0.452 100 W N 1.293 122.554 121.300 -0.065 0.000 2.355 100 W HA -0.194 4.466 4.660 -0.000 0.000 0.309 100 W C 1.645 178.099 176.519 -0.108 0.000 1.206 100 W CA 1.188 58.444 57.345 -0.150 0.000 1.284 100 W CB -0.200 29.119 29.460 -0.235 0.000 1.145 100 W HN 0.161 nan 8.180 nan 0.000 0.502 101 L N 0.873 122.061 121.223 -0.057 0.000 2.201 101 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 101 L C 2.535 179.316 176.870 -0.150 0.000 1.105 101 L CA 1.282 56.017 54.840 -0.175 0.000 0.775 101 L CB -0.980 40.914 42.059 -0.273 0.000 0.913 101 L HN -0.123 nan 8.230 nan 0.000 0.440 102 K N 0.694 121.051 120.400 -0.072 0.000 2.189 102 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 102 K C 2.005 178.531 176.600 -0.124 0.000 1.046 102 K CA 1.409 57.667 56.287 -0.048 0.000 0.928 102 K CB -0.237 32.270 32.500 0.011 0.000 0.720 102 K HN 0.300 nan 8.250 nan 0.000 0.458 103 L N 0.195 121.265 121.223 -0.256 0.000 2.189 103 L HA -0.249 4.091 4.340 -0.000 0.000 0.214 103 L C 2.392 179.090 176.870 -0.287 0.000 1.097 103 L CA 1.107 55.760 54.840 -0.312 0.000 0.764 103 L CB -0.429 41.296 42.059 -0.557 0.000 0.900 103 L HN 0.327 nan 8.230 nan 0.000 0.436 104 M N -0.367 119.031 119.600 -0.335 0.000 2.146 104 M HA -0.291 4.188 4.480 -0.000 0.000 0.256 104 M C 1.587 177.848 176.300 -0.065 0.000 1.075 104 M CA 1.723 56.867 55.300 -0.259 0.000 1.082 104 M CB -0.585 31.924 32.600 -0.151 0.000 1.355 104 M HN 0.217 nan 8.290 nan 0.000 0.402 105 D N 0.039 120.407 120.400 -0.053 0.000 2.265 105 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 105 D C 1.659 177.955 176.300 -0.008 0.000 0.977 105 D CA 1.160 55.152 54.000 -0.013 0.000 0.871 105 D CB -0.150 40.641 40.800 -0.015 0.000 0.925 105 D HN 0.549 nan 8.370 nan 0.000 0.485 106 Q N -1.328 118.455 119.800 -0.028 0.000 2.319 106 Q HA 0.033 4.372 4.340 -0.000 0.000 0.209 106 Q C 0.369 176.360 176.000 -0.014 0.000 0.884 106 Q CA -0.392 55.394 55.803 -0.028 0.000 0.938 106 Q CB 0.593 29.299 28.738 -0.054 0.000 1.098 106 Q HN 0.344 nan 8.270 nan 0.000 0.517 107 W N 2.644 123.815 121.300 -0.214 0.000 2.724 107 W HA 0.087 4.747 4.660 -0.000 0.000 0.347 107 W C -0.447 176.002 176.519 -0.117 0.000 1.338 107 W CA 0.609 57.805 57.345 -0.247 0.000 1.450 107 W CB 0.172 29.423 29.460 -0.349 0.000 1.534 107 W HN 0.065 nan 8.180 nan 0.000 0.508 108 N N 7.284 125.707 118.700 -0.462 0.000 2.732 108 N HA 0.131 4.870 4.740 -0.000 0.000 0.230 108 N C -2.781 172.509 175.510 -0.366 0.000 1.487 108 N CA -1.093 51.822 53.050 -0.226 0.000 0.765 108 N CB 0.738 39.209 38.487 -0.027 0.000 1.384 108 N HN 0.039 nan 8.380 nan 0.000 0.530 109 P HA 0.062 nan 4.420 nan 0.000 0.252 109 P C 0.972 178.175 177.300 -0.162 0.000 1.694 109 P CA 0.020 62.801 63.100 -0.531 0.000 1.163 109 P CB 0.399 31.703 31.700 -0.660 0.000 1.934 110 T N 1.998 116.534 114.554 -0.031 0.000 2.721 110 T HA -0.183 4.166 4.350 -0.000 0.000 0.268 110 T C 1.364 176.126 174.700 0.103 0.000 1.038 110 T CA 1.604 63.753 62.100 0.082 0.000 1.145 110 T CB -0.206 68.682 68.868 0.033 0.000 0.858 110 T HN 0.346 nan 8.240 nan 0.000 0.459 111 K N -0.161 120.283 120.400 0.074 0.000 2.444 111 K HA 0.123 4.443 4.320 -0.000 0.000 0.193 111 K C 0.282 176.960 176.600 0.129 0.000 1.024 111 K CA -0.422 55.915 56.287 0.084 0.000 1.077 111 K CB -0.015 32.517 32.500 0.053 0.000 0.833 111 K HN 0.364 nan 8.250 nan 0.000 0.517 112 F N 3.005 122.952 119.950 -0.006 0.000 2.578 112 F HA -0.052 4.475 4.527 -0.000 0.000 0.381 112 F C -0.002 175.747 175.800 -0.085 0.000 1.069 112 F CA -0.025 57.923 58.000 -0.087 0.000 1.231 112 F CB 0.369 39.275 39.000 -0.158 0.000 1.086 112 F HN -0.063 nan 8.300 nan 0.000 0.564 113 D N 5.386 125.244 120.400 -0.903 0.000 2.386 113 D HA 0.312 4.952 4.640 -0.000 0.000 0.247 113 D C 0.521 176.220 176.300 -1.000 0.000 1.336 113 D CA 0.081 53.646 54.000 -0.726 0.000 0.976 113 D CB 1.406 42.059 40.800 -0.246 0.000 1.257 113 D HN 0.657 nan 8.370 nan 0.000 0.570 114 A N 4.494 126.553 122.820 -1.269 0.000 1.927 114 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 114 A C 1.897 179.220 177.584 -0.435 0.000 1.185 114 A CA 1.474 52.972 52.037 -0.899 0.000 0.639 114 A CB -0.257 18.448 19.000 -0.491 0.000 0.820 114 A HN 0.603 nan 8.150 nan 0.000 0.451 115 K N -0.672 119.556 120.400 -0.287 0.000 2.147 115 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 115 K C 2.117 178.670 176.600 -0.078 0.000 1.049 115 K CA 1.234 57.431 56.287 -0.150 0.000 0.936 115 K CB -0.135 32.303 32.500 -0.103 0.000 0.722 115 K HN 0.382 nan 8.250 nan 0.000 0.446 116 K N -0.036 120.335 120.400 -0.049 0.000 2.057 116 K HA -0.138 4.181 4.320 -0.000 0.000 0.206 116 K C 1.915 178.605 176.600 0.150 0.000 1.050 116 K CA 1.232 57.551 56.287 0.054 0.000 0.935 116 K CB -0.067 32.494 32.500 0.100 0.000 0.715 116 K HN 0.175 nan 8.250 nan 0.000 0.439 117 W N 0.799 122.020 121.300 -0.132 0.000 2.338 117 W HA -0.148 4.512 4.660 -0.000 0.000 0.304 117 W C 2.343 178.814 176.519 -0.079 0.000 1.212 117 W CA 1.289 58.599 57.345 -0.057 0.000 1.264 117 W CB -0.948 28.491 29.460 -0.035 0.000 1.142 117 W HN 0.147 nan 8.180 nan 0.000 0.512 118 A N -0.220 122.634 122.820 0.055 0.000 1.930 118 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 118 A C 2.118 179.756 177.584 0.090 0.000 1.175 118 A CA 1.394 53.487 52.037 0.093 0.000 0.627 118 A CB -0.484 18.485 19.000 -0.052 0.000 0.815 118 A HN 0.026 nan 8.150 nan 0.000 0.443 119 K N -0.699 119.714 120.400 0.021 0.000 2.057 119 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 119 K C 2.044 178.617 176.600 -0.046 0.000 1.050 119 K CA 1.455 57.737 56.287 -0.008 0.000 0.935 119 K CB -0.495 31.993 32.500 -0.019 0.000 0.715 119 K HN 0.644 nan 8.250 nan 0.000 0.439 120 M N 0.329 119.869 119.600 -0.100 0.000 2.108 120 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 120 M C 1.988 178.165 176.300 -0.205 0.000 1.066 120 M CA 1.916 57.083 55.300 -0.221 0.000 1.107 120 M CB -0.136 32.191 32.600 -0.455 0.000 1.356 120 M HN 0.098 nan 8.290 nan 0.000 0.406 121 A N 0.142 122.888 122.820 -0.123 0.000 1.930 121 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 121 A C 2.153 179.712 177.584 -0.042 0.000 1.175 121 A CA 1.427 53.409 52.037 -0.092 0.000 0.627 121 A CB -0.604 18.391 19.000 -0.009 0.000 0.815 121 A HN 0.445 nan 8.150 nan 0.000 0.443 122 K N -0.131 120.265 120.400 -0.007 0.000 2.057 122 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 122 K C 1.769 178.360 176.600 -0.015 0.000 1.049 122 K CA 1.736 58.019 56.287 -0.007 0.000 0.931 122 K CB -0.193 32.308 32.500 0.002 0.000 0.714 122 K HN 0.652 nan 8.250 nan 0.000 0.440 123 E N 0.034 120.217 120.200 -0.028 0.000 2.274 123 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 123 E C 1.779 178.377 176.600 -0.003 0.000 0.996 123 E CA 0.482 56.870 56.400 -0.021 0.000 0.840 123 E CB 0.057 29.734 29.700 -0.037 0.000 0.772 123 E HN 0.224 nan 8.360 nan 0.000 0.491 124 M N -0.865 118.727 119.600 -0.014 0.000 2.506 124 M HA 0.042 4.522 4.480 -0.000 0.000 0.260 124 M C 0.980 177.326 176.300 0.077 0.000 1.104 124 M CA 1.319 56.633 55.300 0.025 0.000 1.112 124 M CB 0.516 33.113 32.600 -0.004 0.000 1.401 124 M HN 0.200 nan 8.290 nan 0.000 0.473 125 G N 1.428 110.268 108.800 0.067 0.000 2.136 125 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 125 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 125 G C 0.171 175.161 174.900 0.151 0.000 0.989 125 G CA 0.479 45.660 45.100 0.134 0.000 0.682 125 G HN 0.681 nan 8.290 nan 0.000 0.522 126 T N -1.949 112.634 114.554 0.047 0.000 2.919 126 T HA 0.590 4.940 4.350 -0.000 0.000 0.302 126 T C 1.031 175.715 174.700 -0.027 0.000 1.031 126 T CA 0.173 62.266 62.100 -0.012 0.000 1.127 126 T CB 1.672 70.475 68.868 -0.109 0.000 0.952 126 T HN 0.014 nan 8.240 nan 0.000 0.540 127 K N 1.452 121.856 120.400 0.007 0.000 2.358 127 K HA 0.191 4.511 4.320 -0.000 0.000 0.200 127 K C -0.449 176.191 176.600 0.066 0.000 1.030 127 K CA 0.080 56.385 56.287 0.029 0.000 1.097 127 K CB 0.025 32.569 32.500 0.073 0.000 0.862 127 K HN 0.926 nan 8.250 nan 0.000 0.534 128 Y N -3.669 116.466 120.300 -0.274 0.000 2.583 128 Y HA 0.481 5.031 4.550 -0.000 0.000 0.330 128 Y C -1.361 174.255 175.900 -0.473 0.000 1.185 128 Y CA -1.448 56.400 58.100 -0.421 0.000 1.107 128 Y CB 0.829 38.935 38.460 -0.591 0.000 1.344 128 Y HN -0.321 nan 8.280 nan 0.000 0.463 129 V N 3.208 122.820 119.914 -0.504 0.000 2.604 129 V HA 0.484 4.604 4.120 -0.000 0.000 0.305 129 V C -0.756 175.117 176.094 -0.368 0.000 1.043 129 V CA -1.201 60.775 62.300 -0.539 0.000 0.888 129 V CB 1.943 33.284 31.823 -0.803 0.000 0.995 129 V HN 0.737 nan 8.190 nan 0.000 0.429 130 K N 5.155 125.315 120.400 -0.400 0.000 2.185 130 K HA 0.734 5.054 4.320 -0.000 0.000 0.269 130 K C -1.188 175.334 176.600 -0.130 0.000 0.987 130 K CA -0.401 55.658 56.287 -0.380 0.000 0.865 130 K CB 1.957 33.814 32.500 -1.071 0.000 1.090 130 K HN 0.494 nan 8.250 nan 0.000 0.450 131 I N 1.748 122.409 120.570 0.150 0.000 2.465 131 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 131 I C 0.307 176.607 176.117 0.306 0.000 1.014 131 I CA -0.950 60.529 61.300 0.298 0.000 1.093 131 I CB 2.186 40.392 38.000 0.342 0.000 1.267 131 I HN 0.607 nan 8.210 nan 0.000 0.431 132 T N 0.270 114.968 114.554 0.240 0.000 2.775 132 T HA 0.045 4.395 4.350 -0.000 0.000 0.281 132 T C 1.267 176.086 174.700 0.198 0.000 0.908 132 T CA -0.204 61.974 62.100 0.130 0.000 1.123 132 T CB 0.280 69.075 68.868 -0.121 0.000 0.879 132 T HN 0.859 nan 8.240 nan 0.000 0.547 133 T N 0.322 115.001 114.554 0.208 0.000 2.857 133 T HA 0.025 4.374 4.350 -0.000 0.000 0.266 133 T C 0.562 175.434 174.700 0.286 0.000 1.048 133 T CA 0.500 62.668 62.100 0.114 0.000 1.139 133 T CB -0.114 68.626 68.868 -0.214 0.000 0.874 133 T HN 0.740 nan 8.240 nan 0.000 0.455 134 K N 0.154 120.670 120.400 0.193 0.000 2.571 134 K HA 0.221 4.541 4.320 -0.000 0.000 0.252 134 K C -1.325 175.309 176.600 0.057 0.000 0.956 134 K CA -0.776 55.542 56.287 0.052 0.000 0.822 134 K CB 1.454 33.917 32.500 -0.061 0.000 1.286 134 K HN 0.259 nan 8.250 nan 0.000 0.439 135 H N 1.974 121.049 119.070 0.009 0.000 2.497 135 H HA 0.186 4.742 4.556 -0.000 0.000 0.331 135 H C 0.849 176.022 175.328 -0.258 0.000 1.457 135 H CA 0.169 56.174 56.048 -0.072 0.000 1.459 135 H CB 0.943 30.695 29.762 -0.017 0.000 1.728 135 H HN 0.718 nan 8.280 nan 0.000 0.691 136 H N 0.603 119.354 119.070 -0.532 0.000 2.357 136 H HA -0.182 4.374 4.556 -0.000 0.000 0.296 136 H C 1.931 176.693 175.328 -0.944 0.000 1.108 136 H CA 1.794 57.144 56.048 -1.163 0.000 1.273 136 H CB -0.297 28.114 29.762 -2.252 0.000 1.367 136 H HN 0.685 nan 8.280 nan 0.000 0.498 137 E N -0.026 119.996 120.200 -0.297 0.000 2.209 137 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 137 E C 1.525 178.182 176.600 0.095 0.000 0.993 137 E CA 0.948 57.408 56.400 0.101 0.000 0.819 137 E CB -0.200 29.736 29.700 0.393 0.000 0.745 137 E HN 0.476 nan 8.360 nan 0.000 0.477 138 G N 0.869 109.688 108.800 0.032 0.000 2.141 138 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.231 138 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.231 138 G C -0.199 174.764 174.900 0.104 0.000 0.984 138 G CA 0.043 45.174 45.100 0.051 0.000 0.660 138 G HN 0.381 nan 8.290 nan 0.000 0.525 139 F N 2.264 122.180 119.950 -0.056 0.000 2.420 139 F HA 0.630 5.157 4.527 -0.000 0.000 0.352 139 F C 0.623 176.294 175.800 -0.215 0.000 1.108 139 F CA -1.206 56.706 58.000 -0.146 0.000 1.162 139 F CB 0.656 39.510 39.000 -0.244 0.000 1.118 139 F HN 0.187 nan 8.300 nan 0.000 0.510 140 C N 7.368 126.044 119.300 -1.039 0.000 2.358 140 C HA 0.353 4.813 4.460 -0.000 0.000 0.342 140 C C 1.493 175.827 174.990 -1.093 0.000 1.234 140 C CA -0.876 57.585 59.018 -0.929 0.000 1.969 140 C CB 0.924 27.885 27.740 -1.298 0.000 2.346 140 C HN 0.945 nan 8.230 nan 0.000 0.525 141 L N 1.126 122.055 121.223 -0.489 0.000 2.591 141 L HA 0.129 4.469 4.340 -0.000 0.000 0.228 141 L C 0.257 177.100 176.870 -0.045 0.000 1.133 141 L CA 0.399 55.044 54.840 -0.325 0.000 0.880 141 L CB -0.342 41.662 42.059 -0.093 0.000 1.033 141 L HN 0.849 nan 8.230 nan 0.000 0.450 142 W N -0.696 120.474 121.300 -0.217 0.000 2.864 142 W HA 0.481 5.141 4.660 -0.000 0.000 0.343 142 W C -2.638 173.853 176.519 -0.046 0.000 1.109 142 W CA -2.404 54.912 57.345 -0.049 0.000 1.192 142 W CB 0.490 29.994 29.460 0.073 0.000 1.426 142 W HN -0.324 nan 8.180 nan 0.000 0.529 143 P HA 0.011 nan 4.420 nan 0.000 0.230 143 P C 0.215 177.335 177.300 -0.300 0.000 1.791 143 P CA 0.263 63.220 63.100 -0.238 0.000 1.020 143 P CB 0.320 31.994 31.700 -0.044 0.000 1.977 144 S N 1.902 117.148 115.700 -0.757 0.000 2.573 144 S HA -0.046 4.424 4.470 -0.000 0.000 0.297 144 S C 1.375 175.891 174.600 -0.141 0.000 1.280 144 S CA 0.107 58.106 58.200 -0.336 0.000 1.061 144 S CB 0.257 63.166 63.200 -0.486 0.000 0.812 144 S HN 0.243 nan 8.310 nan 0.000 0.500 145 K N 3.279 123.626 120.400 -0.089 0.000 2.432 145 K HA -0.027 4.293 4.320 -0.000 0.000 0.196 145 K C 0.441 176.761 176.600 -0.467 0.000 1.038 145 K CA 0.991 57.077 56.287 -0.334 0.000 0.986 145 K CB 0.010 32.211 32.500 -0.498 0.000 0.782 145 K HN 0.712 nan 8.250 nan 0.000 0.485 146 Y N 0.005 120.314 120.300 0.015 0.000 2.457 146 Y HA 0.105 4.655 4.550 -0.000 0.000 0.263 146 Y C 0.742 176.746 175.900 0.174 0.000 1.164 146 Y CA 0.032 58.184 58.100 0.086 0.000 1.274 146 Y CB 1.018 39.505 38.460 0.044 0.000 1.097 146 Y HN -0.157 nan 8.280 nan 0.000 0.523 147 T N -0.865 113.768 114.554 0.131 0.000 2.840 147 T HA 0.219 4.569 4.350 -0.000 0.000 0.317 147 T C 0.187 174.816 174.700 -0.118 0.000 1.401 147 T CA -0.781 61.358 62.100 0.066 0.000 1.028 147 T CB 1.242 70.248 68.868 0.230 0.000 1.317 147 T HN 0.201 nan 8.240 nan 0.000 0.495 148 K N 1.076 121.307 120.400 -0.282 0.000 2.361 148 K HA 0.084 4.404 4.320 -0.000 0.000 0.196 148 K C -0.188 176.252 176.600 -0.267 0.000 1.039 148 K CA 0.401 56.497 56.287 -0.318 0.000 1.001 148 K CB -0.110 32.147 32.500 -0.404 0.000 0.795 148 K HN 0.509 nan 8.250 nan 0.000 0.495 149 Y N 3.582 123.881 120.300 -0.001 0.000 2.603 149 Y HA 0.112 4.662 4.550 -0.000 0.000 0.341 149 Y C 0.459 176.314 175.900 -0.074 0.000 1.272 149 Y CA -0.171 57.953 58.100 0.040 0.000 1.891 149 Y CB -0.693 37.820 38.460 0.089 0.000 1.910 149 Y HN 0.150 nan 8.280 nan 0.000 0.432 150 T N -4.426 110.101 114.554 -0.045 0.000 2.841 150 T HA 0.350 4.700 4.350 -0.000 0.000 0.296 150 T C 0.950 175.512 174.700 -0.231 0.000 1.166 150 T CA -0.377 61.477 62.100 -0.410 0.000 1.007 150 T CB 0.908 69.489 68.868 -0.478 0.000 1.253 150 T HN 0.102 nan 8.240 nan 0.000 0.511 151 V N -0.192 119.461 119.914 -0.435 0.000 2.511 151 V HA -0.084 4.036 4.120 -0.000 0.000 0.257 151 V C 2.869 178.998 176.094 0.058 0.000 1.088 151 V CA 2.157 64.407 62.300 -0.083 0.000 1.098 151 V CB -2.125 29.662 31.823 -0.059 0.000 0.674 151 V HN 1.080 nan 8.190 nan 0.000 0.470 152 A N 0.616 123.420 122.820 -0.026 0.000 2.015 152 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 152 A C 1.880 179.476 177.584 0.021 0.000 1.163 152 A CA 1.748 53.784 52.037 -0.002 0.000 0.646 152 A CB -0.646 18.327 19.000 -0.046 0.000 0.806 152 A HN 0.611 nan 8.150 nan 0.000 0.448 153 N N 0.236 118.954 118.700 0.029 0.000 2.268 153 N HA 0.035 4.775 4.740 -0.000 0.000 0.204 153 N C 0.237 175.796 175.510 0.081 0.000 1.124 153 N CA 0.855 53.928 53.050 0.038 0.000 0.838 153 N CB 0.183 38.675 38.487 0.009 0.000 0.994 153 N HN 0.659 nan 8.380 nan 0.000 0.489 154 T N -2.968 111.667 114.554 0.135 0.000 2.943 154 T HA 0.398 4.748 4.350 -0.000 0.000 0.284 154 T C -1.922 172.878 174.700 0.167 0.000 1.015 154 T CA -1.826 60.384 62.100 0.183 0.000 1.042 154 T CB 2.401 71.483 68.868 0.357 0.000 1.055 154 T HN -0.279 nan 8.240 nan 0.000 0.500 155 P HA -0.070 nan 4.420 nan 0.000 0.219 155 P C 0.899 178.269 177.300 0.117 0.000 1.146 155 P CA 0.782 63.941 63.100 0.099 0.000 0.808 155 P CB -0.162 31.584 31.700 0.076 0.000 0.779 156 Y N 0.869 121.211 120.300 0.070 0.000 2.242 156 Y HA -0.234 4.316 4.550 -0.000 0.000 0.291 156 Y C 1.704 177.646 175.900 0.070 0.000 1.137 156 Y CA 1.883 60.016 58.100 0.055 0.000 1.181 156 Y CB -0.191 38.296 38.460 0.045 0.000 0.989 156 Y HN -0.173 nan 8.280 nan 0.000 0.527 157 K N -1.542 118.950 120.400 0.155 0.000 6.035 157 K HA -0.322 3.998 4.320 -0.000 0.000 0.451 157 K C 0.513 177.154 176.600 0.068 0.000 0.399 157 K CA 1.755 58.077 56.287 0.058 0.000 1.899 157 K CB -1.218 31.266 32.500 -0.027 0.000 0.814 157 K HN 0.206 nan 8.250 nan 0.000 0.694 158 R N 1.968 122.475 120.500 0.011 0.000 2.698 158 R HA -0.026 4.313 4.340 -0.000 0.000 0.266 158 R C 0.140 176.550 176.300 0.184 0.000 1.026 158 R CA 0.239 56.381 56.100 0.070 0.000 1.102 158 R CB 0.128 30.444 30.300 0.028 0.000 0.978 158 R HN 0.153 nan 8.270 nan 0.000 0.436 159 D N 3.501 123.995 120.400 0.157 0.000 2.489 159 D HA -0.014 4.626 4.640 -0.000 0.000 0.237 159 D C 1.035 177.450 176.300 0.191 0.000 1.212 159 D CA 0.191 54.301 54.000 0.183 0.000 1.058 159 D CB -0.032 40.903 40.800 0.225 0.000 1.098 159 D HN 0.433 nan 8.370 nan 0.000 0.509 160 I N 2.404 123.059 120.570 0.142 0.000 2.163 160 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 160 I C 2.159 178.335 176.117 0.098 0.000 1.085 160 I CA 0.488 61.822 61.300 0.057 0.000 1.347 160 I CB -0.114 37.808 38.000 -0.129 0.000 1.044 160 I HN 0.370 nan 8.210 nan 0.000 0.408 161 L N 1.065 122.332 121.223 0.074 0.000 2.013 161 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 161 L C 2.355 179.190 176.870 -0.058 0.000 1.073 161 L CA 2.401 57.229 54.840 -0.020 0.000 0.753 161 L CB -1.332 40.621 42.059 -0.177 0.000 0.890 161 L HN 0.248 nan 8.230 nan 0.000 0.432 162 G N -1.522 107.316 108.800 0.063 0.000 2.418 162 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 162 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 162 G C 1.421 176.433 174.900 0.187 0.000 1.158 162 G CA 0.748 45.986 45.100 0.230 0.000 0.771 162 G HN 0.544 nan 8.290 nan 0.000 0.545 163 E N 0.105 120.415 120.200 0.184 0.000 2.085 163 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 163 E C 2.589 179.242 176.600 0.088 0.000 0.994 163 E CA 0.604 57.099 56.400 0.159 0.000 0.801 163 E CB -0.212 29.641 29.700 0.256 0.000 0.743 163 E HN 0.394 nan 8.360 nan 0.000 0.453 164 L N 0.599 121.895 121.223 0.121 0.000 2.017 164 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 164 L C 2.560 179.491 176.870 0.103 0.000 1.073 164 L CA 0.781 55.643 54.840 0.036 0.000 0.745 164 L CB -0.477 41.718 42.059 0.226 0.000 0.894 164 L HN 0.046 nan 8.230 nan 0.000 0.432 165 V N 0.218 120.242 119.914 0.183 0.000 2.287 165 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 165 V C 2.575 178.774 176.094 0.174 0.000 1.053 165 V CA 2.157 64.588 62.300 0.217 0.000 1.027 165 V CB -0.538 31.396 31.823 0.186 0.000 0.646 165 V HN 0.405 nan 8.190 nan 0.000 0.447 166 K N 1.014 121.493 120.400 0.131 0.000 1.985 166 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 166 K C 2.105 178.736 176.600 0.052 0.000 1.047 166 K CA 1.940 58.284 56.287 0.095 0.000 0.932 166 K CB -0.817 31.734 32.500 0.085 0.000 0.716 166 K HN 0.349 nan 8.250 nan 0.000 0.439 167 A N -0.392 122.415 122.820 -0.021 0.000 1.902 167 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 167 A C 2.142 179.694 177.584 -0.052 0.000 1.181 167 A CA 1.618 53.597 52.037 -0.098 0.000 0.623 167 A CB -1.003 17.852 19.000 -0.241 0.000 0.818 167 A HN 0.450 nan 8.150 nan 0.000 0.443 168 Y N 0.667 121.006 120.300 0.066 0.000 2.145 168 Y HA -0.158 4.392 4.550 -0.000 0.000 0.286 168 Y C 2.395 178.316 175.900 0.035 0.000 1.145 168 Y CA 1.413 59.547 58.100 0.056 0.000 1.148 168 Y CB -0.582 37.922 38.460 0.072 0.000 0.981 168 Y HN 0.314 nan 8.280 nan 0.000 0.507 169 N N 0.061 118.881 118.700 0.201 0.000 2.309 169 N HA -0.137 4.603 4.740 -0.000 0.000 0.182 169 N C 1.123 176.681 175.510 0.081 0.000 1.018 169 N CA 1.258 54.379 53.050 0.119 0.000 0.876 169 N CB -0.375 38.170 38.487 0.096 0.000 0.972 169 N HN 0.349 nan 8.380 nan 0.000 0.434 170 D N 0.802 121.245 120.400 0.071 0.000 2.310 170 D HA -0.068 4.572 4.640 -0.000 0.000 0.212 170 D C 0.928 177.251 176.300 0.038 0.000 0.965 170 D CA 0.717 54.742 54.000 0.042 0.000 0.879 170 D CB 0.081 40.895 40.800 0.024 0.000 0.921 170 D HN 0.298 nan 8.370 nan 0.000 0.510 171 E N -0.445 119.791 120.200 0.059 0.000 2.463 171 E HA 0.183 4.533 4.350 -0.000 0.000 0.193 171 E C 1.101 177.722 176.600 0.035 0.000 1.041 171 E CA 0.075 56.504 56.400 0.048 0.000 0.879 171 E CB 0.609 30.353 29.700 0.074 0.000 0.997 171 E HN 0.210 nan 8.360 nan 0.000 0.478 172 G N 2.081 110.902 108.800 0.036 0.000 2.179 172 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 172 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 172 G C 0.299 175.207 174.900 0.012 0.000 1.010 172 G CA 0.176 45.285 45.100 0.015 0.000 0.736 172 G HN 0.289 nan 8.290 nan 0.000 0.513 173 I N 1.188 121.785 120.570 0.044 0.000 2.315 173 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 173 I C -0.135 175.990 176.117 0.014 0.000 1.006 173 I CA -0.897 60.415 61.300 0.019 0.000 1.265 173 I CB 0.876 38.898 38.000 0.035 0.000 1.387 173 I HN -0.073 nan 8.210 nan 0.000 0.475 174 D N 5.639 126.029 120.400 -0.018 0.000 2.372 174 D HA 0.224 4.864 4.640 -0.000 0.000 0.243 174 D C -0.258 176.017 176.300 -0.041 0.000 1.121 174 D CA 0.095 54.089 54.000 -0.010 0.000 0.898 174 D CB 1.648 42.438 40.800 -0.016 0.000 1.202 174 D HN 0.041 nan 8.370 nan 0.000 0.428 175 V N 2.724 122.639 119.914 0.001 0.000 2.581 175 V HA 0.333 4.452 4.120 -0.000 0.000 0.303 175 V C -0.127 175.981 176.094 0.024 0.000 1.041 175 V CA -0.628 61.658 62.300 -0.023 0.000 0.907 175 V CB 1.632 33.462 31.823 0.011 0.000 0.994 175 V HN 0.501 nan 8.190 nan 0.000 0.442 176 H N 3.446 122.401 119.070 -0.192 0.000 2.637 176 H HA 0.511 5.067 4.556 -0.000 0.000 0.363 176 H C -1.583 173.711 175.328 -0.056 0.000 1.131 176 H CA -0.757 55.173 56.048 -0.197 0.000 1.183 176 H CB 2.259 32.005 29.762 -0.027 0.000 1.637 176 H HN 0.424 nan 8.280 nan 0.000 0.531 177 F N 2.445 122.281 119.950 -0.191 0.000 2.402 177 F HA 0.111 4.638 4.527 -0.000 0.000 0.355 177 F C -0.046 175.770 175.800 0.027 0.000 1.123 177 F CA -1.200 56.682 58.000 -0.196 0.000 1.021 177 F CB 0.173 38.820 39.000 -0.588 0.000 1.160 177 F HN 0.462 nan 8.300 nan 0.000 0.451 178 Y N 4.748 125.209 120.300 0.269 0.000 2.425 178 Y HA 0.395 4.945 4.550 -0.000 0.000 0.331 178 Y C -1.382 174.669 175.900 0.251 0.000 1.157 178 Y CA -0.384 57.936 58.100 0.367 0.000 1.372 178 Y CB 0.650 39.384 38.460 0.456 0.000 1.253 178 Y HN 0.466 nan 8.280 nan 0.000 0.536 179 F N 5.691 125.443 119.950 -0.330 0.000 2.573 179 F HA 0.355 4.882 4.527 -0.000 0.000 0.316 179 F C -1.051 174.497 175.800 -0.419 0.000 1.148 179 F CA -0.667 57.182 58.000 -0.252 0.000 0.940 179 F CB 1.462 40.282 39.000 -0.299 0.000 1.214 179 F HN 0.446 nan 8.300 nan 0.000 0.448 180 S N 4.525 119.839 115.700 -0.643 0.000 2.475 180 S HA 0.399 4.869 4.470 -0.000 0.000 0.281 180 S C 0.619 175.026 174.600 -0.321 0.000 1.198 180 S CA -0.577 57.365 58.200 -0.430 0.000 1.063 180 S CB 1.217 64.218 63.200 -0.331 0.000 0.972 180 S HN 0.586 nan 8.310 nan 0.000 0.486 181 V N 6.220 126.126 119.914 -0.013 0.000 2.283 181 V HA -0.027 4.093 4.120 -0.000 0.000 0.243 181 V C 1.678 177.760 176.094 -0.020 0.000 1.039 181 V CA 1.349 63.739 62.300 0.151 0.000 1.016 181 V CB -0.544 31.379 31.823 0.167 0.000 0.650 181 V HN 0.932 nan 8.190 nan 0.000 0.449 182 M N 1.937 121.311 119.600 -0.377 0.000 2.290 182 M HA -0.011 4.469 4.480 -0.000 0.000 0.356 182 M C -0.502 175.364 176.300 -0.724 0.000 1.448 182 M CA 0.858 55.601 55.300 -0.928 0.000 0.993 182 M CB -0.012 32.047 32.600 -0.901 0.000 1.934 182 M HN 0.250 nan 8.290 nan 0.000 0.461 183 D N 5.595 125.555 120.400 -0.734 0.000 2.473 183 D HA 0.132 4.772 4.640 -0.000 0.000 0.253 183 D C -0.250 175.934 176.300 -0.193 0.000 1.233 183 D CA -0.328 53.496 54.000 -0.294 0.000 0.908 183 D CB 0.542 41.458 40.800 0.193 0.000 1.170 183 D HN 0.758 nan 8.370 nan 0.000 0.558 184 W N 2.301 123.473 121.300 -0.212 0.000 2.825 184 W HA -0.036 4.624 4.660 -0.000 0.000 0.243 184 W C 1.830 178.281 176.519 -0.114 0.000 1.293 184 W CA 0.404 57.643 57.345 -0.176 0.000 1.403 184 W CB -0.918 28.406 29.460 -0.225 0.000 1.134 184 W HN 0.454 nan 8.180 nan 0.000 0.666 185 S N -1.178 114.584 115.700 0.104 0.000 2.517 185 S HA 0.060 4.530 4.470 -0.000 0.000 0.214 185 S C 0.528 175.188 174.600 0.099 0.000 0.991 185 S CA -0.109 58.102 58.200 0.019 0.000 0.906 185 S CB -0.107 63.027 63.200 -0.109 0.000 0.789 185 S HN 0.027 nan 8.310 nan 0.000 0.513 186 N N 2.740 121.494 118.700 0.091 0.000 2.469 186 N HA 0.363 5.102 4.740 -0.000 0.000 0.253 186 N C -2.212 173.336 175.510 0.062 0.000 0.970 186 N CA -1.983 51.090 53.050 0.037 0.000 0.940 186 N CB 1.963 40.436 38.487 -0.024 0.000 1.128 186 N HN 0.031 nan 8.380 nan 0.000 0.503 187 P HA -0.001 nan 4.420 nan 0.000 0.230 187 P C 0.096 177.418 177.300 0.036 0.000 1.158 187 P CA 0.695 63.826 63.100 0.051 0.000 0.769 187 P CB 0.573 32.303 31.700 0.048 0.000 0.807 188 D N -1.571 118.856 120.400 0.046 0.000 2.363 188 D HA -0.075 4.565 4.640 -0.000 0.000 0.220 188 D C 0.573 176.852 176.300 -0.035 0.000 0.994 188 D CA 0.244 54.280 54.000 0.060 0.000 0.890 188 D CB -0.688 40.193 40.800 0.135 0.000 0.906 188 D HN 0.216 nan 8.370 nan 0.000 0.530 189 Y N 2.131 122.222 120.300 -0.350 0.000 2.511 189 Y HA 0.131 4.680 4.550 -0.000 0.000 0.332 189 Y C 0.280 175.967 175.900 -0.354 0.000 1.177 189 Y CA 0.023 57.666 58.100 -0.762 0.000 1.422 189 Y CB 0.369 38.265 38.460 -0.941 0.000 1.271 189 Y HN -0.308 nan 8.280 nan 0.000 0.550 190 R N 5.113 124.854 120.500 -1.265 0.000 2.686 190 R HA 0.162 4.502 4.340 -0.000 0.000 0.286 190 R C -0.418 175.037 176.300 -1.408 0.000 0.969 190 R CA -0.709 54.800 56.100 -0.985 0.000 0.898 190 R CB 1.004 30.963 30.300 -0.568 0.000 1.183 190 R HN 0.858 nan 8.270 nan 0.000 0.456 191 Y N -0.638 119.273 120.300 -0.648 0.000 2.448 191 Y HA 0.122 4.672 4.550 -0.000 0.000 0.289 191 Y C 0.641 176.333 175.900 -0.348 0.000 1.114 191 Y CA 0.548 58.425 58.100 -0.372 0.000 1.235 191 Y CB 0.615 39.009 38.460 -0.110 0.000 1.045 191 Y HN 0.414 nan 8.280 nan 0.000 0.554 192 D N -1.517 118.735 120.400 -0.247 0.000 2.623 192 D HA 0.264 4.904 4.640 -0.000 0.000 0.241 192 D C -1.607 174.531 176.300 -0.271 0.000 1.241 192 D CA -0.534 53.325 54.000 -0.235 0.000 0.788 192 D CB 1.783 42.523 40.800 -0.101 0.000 1.413 192 D HN -0.286 nan 8.370 nan 0.000 0.429 193 I N 3.387 123.821 120.570 -0.226 0.000 2.307 193 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 193 I C 1.193 177.258 176.117 -0.087 0.000 1.054 193 I CA -0.414 60.792 61.300 -0.157 0.000 1.218 193 I CB 0.666 38.590 38.000 -0.126 0.000 1.398 193 I HN 0.219 nan 8.210 nan 0.000 0.475 194 K N 3.328 123.685 120.400 -0.071 0.000 2.230 194 K HA 0.158 4.478 4.320 -0.000 0.000 0.219 194 K C 1.064 177.646 176.600 -0.031 0.000 1.033 194 K CA 0.549 56.809 56.287 -0.045 0.000 0.937 194 K CB -0.407 32.068 32.500 -0.042 0.000 1.018 194 K HN 0.589 nan 8.250 nan 0.000 0.463 195 S N 1.363 117.046 115.700 -0.029 0.000 2.634 195 S HA 0.127 4.597 4.470 -0.000 0.000 0.261 195 S C 1.243 175.836 174.600 -0.011 0.000 1.271 195 S CA -0.302 57.888 58.200 -0.017 0.000 0.985 195 S CB 1.522 64.713 63.200 -0.014 0.000 0.968 195 S HN 0.279 nan 8.310 nan 0.000 0.568 196 K N 0.440 120.838 120.400 -0.003 0.000 2.057 196 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 196 K C 2.060 178.665 176.600 0.010 0.000 1.049 196 K CA 1.631 57.920 56.287 0.004 0.000 0.931 196 K CB -0.388 32.115 32.500 0.005 0.000 0.714 196 K HN 0.772 nan 8.250 nan 0.000 0.440 197 E N 0.375 120.579 120.200 0.007 0.000 2.118 197 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 197 E C 1.230 177.839 176.600 0.016 0.000 0.992 197 E CA 1.616 58.023 56.400 0.012 0.000 0.804 197 E CB -0.048 29.656 29.700 0.007 0.000 0.741 197 E HN 0.385 nan 8.360 nan 0.000 0.458 198 D N -0.209 120.192 120.400 0.001 0.000 2.182 198 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 198 D C 1.932 178.250 176.300 0.030 0.000 0.986 198 D CA 1.057 55.050 54.000 -0.011 0.000 0.847 198 D CB -0.322 40.444 40.800 -0.056 0.000 0.942 198 D HN 0.071 nan 8.370 nan 0.000 0.467 199 S N -0.391 115.331 115.700 0.037 0.000 2.387 199 S HA -0.059 4.410 4.470 -0.000 0.000 0.226 199 S C 1.974 176.634 174.600 0.101 0.000 1.026 199 S CA 0.401 58.647 58.200 0.076 0.000 0.972 199 S CB -0.033 63.198 63.200 0.052 0.000 0.814 199 S HN 0.095 nan 8.310 nan 0.000 0.477 200 I N 2.068 122.679 120.570 0.068 0.000 2.202 200 I HA -0.081 4.089 4.170 -0.000 0.000 0.242 200 I C 2.939 179.103 176.117 0.078 0.000 1.091 200 I CA 1.395 62.733 61.300 0.063 0.000 1.368 200 I CB -1.867 36.157 38.000 0.041 0.000 1.058 200 I HN 0.375 nan 8.210 nan 0.000 0.410 201 A N 0.920 123.787 122.820 0.078 0.000 1.883 201 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 201 A C 2.278 179.946 177.584 0.141 0.000 1.186 201 A CA 1.655 53.744 52.037 0.087 0.000 0.624 201 A CB -1.121 17.914 19.000 0.058 0.000 0.822 201 A HN 0.379 nan 8.150 nan 0.000 0.444 202 F N 0.723 120.664 119.950 -0.016 0.000 2.259 202 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 202 F C 2.751 178.592 175.800 0.068 0.000 1.088 202 F CA 1.287 59.278 58.000 -0.014 0.000 1.358 202 F CB -0.403 38.527 39.000 -0.116 0.000 1.040 202 F HN 0.263 nan 8.300 nan 0.000 0.505 203 S N 0.223 115.988 115.700 0.108 0.000 2.365 203 S HA -0.306 4.164 4.470 -0.000 0.000 0.225 203 S C 2.423 177.026 174.600 0.006 0.000 1.039 203 S CA 1.822 60.053 58.200 0.052 0.000 1.033 203 S CB -0.498 62.756 63.200 0.089 0.000 0.887 203 S HN 0.510 nan 8.310 nan 0.000 0.447 204 R N -1.126 119.401 120.500 0.045 0.000 2.096 204 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 204 R C 2.171 178.506 176.300 0.058 0.000 1.127 204 R CA 1.656 57.790 56.100 0.057 0.000 0.968 204 R CB -0.503 29.841 30.300 0.075 0.000 0.861 204 R HN 0.582 nan 8.270 nan 0.000 0.440 205 F N 1.036 120.908 119.950 -0.130 0.000 2.134 205 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 205 F C 1.706 177.372 175.800 -0.224 0.000 1.097 205 F CA 1.374 59.284 58.000 -0.151 0.000 1.264 205 F CB -0.104 38.754 39.000 -0.237 0.000 1.001 205 F HN -0.037 nan 8.300 nan 0.000 0.479 206 L N -0.050 120.900 121.223 -0.456 0.000 2.083 206 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 206 L C 2.326 179.058 176.870 -0.231 0.000 1.083 206 L CA 1.540 56.018 54.840 -0.602 0.000 0.752 206 L CB -0.803 40.824 42.059 -0.719 0.000 0.899 206 L HN 0.172 nan 8.230 nan 0.000 0.433 207 E N -0.078 120.063 120.200 -0.098 0.000 2.058 207 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 207 E C 2.032 178.574 176.600 -0.097 0.000 0.997 207 E CA 1.636 58.019 56.400 -0.030 0.000 0.801 207 E CB -0.274 29.435 29.700 0.016 0.000 0.746 207 E HN 0.419 nan 8.360 nan 0.000 0.450 208 F N 1.859 121.658 119.950 -0.252 0.000 2.161 208 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 208 F C 2.195 177.792 175.800 -0.338 0.000 1.089 208 F CA 1.766 59.597 58.000 -0.282 0.000 1.282 208 F CB -0.421 38.429 39.000 -0.249 0.000 1.010 208 F HN -0.122 nan 8.300 nan 0.000 0.485 209 T N 0.175 114.410 114.554 -0.532 0.000 2.737 209 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 209 T C 1.425 175.941 174.700 -0.306 0.000 1.038 209 T CA 1.573 63.406 62.100 -0.445 0.000 1.144 209 T CB -0.437 68.222 68.868 -0.348 0.000 0.866 209 T HN 0.263 nan 8.240 nan 0.000 0.434 210 D N 1.275 121.576 120.400 -0.164 0.000 2.104 210 D HA -0.079 4.561 4.640 -0.000 0.000 0.194 210 D C 2.189 178.318 176.300 -0.285 0.000 0.994 210 D CA 0.819 54.745 54.000 -0.123 0.000 0.830 210 D CB -0.511 40.316 40.800 0.045 0.000 0.959 210 D HN 0.199 nan 8.370 nan 0.000 0.452 211 N N 0.722 119.168 118.700 -0.424 0.000 2.094 211 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 211 N C 1.804 176.941 175.510 -0.623 0.000 1.023 211 N CA 0.870 53.503 53.050 -0.694 0.000 0.857 211 N CB -0.264 37.455 38.487 -1.281 0.000 1.013 211 N HN 0.430 nan 8.380 nan 0.000 0.426 212 Q N 0.102 119.592 119.800 -0.517 0.000 2.083 212 Q HA 0.052 4.392 4.340 -0.000 0.000 0.198 212 Q C 2.242 178.153 176.000 -0.149 0.000 0.969 212 Q CA 0.660 56.389 55.803 -0.122 0.000 0.838 212 Q CB -0.027 28.739 28.738 0.047 0.000 0.900 212 Q HN 0.352 nan 8.270 nan 0.000 0.436 213 L N 0.624 121.629 121.223 -0.363 0.000 2.046 213 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 213 L C 2.321 179.020 176.870 -0.285 0.000 1.077 213 L CA 1.271 55.841 54.840 -0.450 0.000 0.747 213 L CB -0.397 41.302 42.059 -0.600 0.000 0.896 213 L HN 0.119 nan 8.230 nan 0.000 0.432 214 K N -0.061 120.200 120.400 -0.233 0.000 2.057 214 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 214 K C 2.054 178.624 176.600 -0.050 0.000 1.049 214 K CA 1.526 57.729 56.287 -0.140 0.000 0.931 214 K CB -0.167 32.262 32.500 -0.119 0.000 0.714 214 K HN 0.334 nan 8.250 nan 0.000 0.440 215 E N 1.246 121.441 120.200 -0.008 0.000 2.085 215 E HA -0.195 4.154 4.350 -0.000 0.000 0.194 215 E C 2.067 178.682 176.600 0.025 0.000 0.994 215 E CA 0.934 57.390 56.400 0.093 0.000 0.801 215 E CB 0.013 29.890 29.700 0.296 0.000 0.743 215 E HN 0.212 nan 8.360 nan 0.000 0.453 216 L N 0.292 121.499 121.223 -0.028 0.000 2.027 216 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 216 L C 2.672 179.719 176.870 0.295 0.000 1.074 216 L CA 1.133 55.990 54.840 0.030 0.000 0.745 216 L CB -0.415 41.631 42.059 -0.022 0.000 0.898 216 L HN 0.210 nan 8.230 nan 0.000 0.433 217 A N -0.342 122.629 122.820 0.252 0.000 1.972 217 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 217 A C 2.375 180.023 177.584 0.107 0.000 1.169 217 A CA 2.285 54.466 52.037 0.239 0.000 0.635 217 A CB -0.786 18.269 19.000 0.092 0.000 0.810 217 A HN 0.532 nan 8.150 nan 0.000 0.446 218 T N -3.976 110.599 114.554 0.034 0.000 3.037 218 T HA 0.103 4.453 4.350 -0.000 0.000 0.252 218 T C 1.893 176.554 174.700 -0.065 0.000 1.073 218 T CA 0.760 62.855 62.100 -0.008 0.000 1.091 218 T CB -0.114 68.747 68.868 -0.011 0.000 0.935 218 T HN 0.411 nan 8.240 nan 0.000 0.488 219 R N -0.209 120.201 120.500 -0.151 0.000 2.093 219 R HA 0.090 4.430 4.340 -0.000 0.000 0.224 219 R C -0.153 175.776 176.300 -0.618 0.000 1.101 219 R CA 0.841 56.683 56.100 -0.429 0.000 0.979 219 R CB 0.087 30.000 30.300 -0.645 0.000 0.877 219 R HN 0.488 nan 8.270 nan 0.000 0.441 220 Y N 0.258 120.627 120.300 0.116 0.000 2.836 220 Y HA 0.328 4.878 4.550 -0.000 0.000 0.359 220 Y C -1.855 174.076 175.900 0.052 0.000 1.060 220 Y CA -2.729 55.448 58.100 0.129 0.000 1.161 220 Y CB 1.331 39.964 38.460 0.288 0.000 1.225 220 Y HN 0.110 nan 8.280 nan 0.000 0.621 221 P HA -0.114 nan 4.420 nan 0.000 0.234 221 P C 1.222 178.539 177.300 0.028 0.000 1.167 221 P CA 1.212 64.343 63.100 0.052 0.000 0.763 221 P CB 0.019 31.737 31.700 0.029 0.000 0.835 222 T N -3.875 110.700 114.554 0.035 0.000 3.129 222 T HA 0.068 4.418 4.350 -0.000 0.000 0.251 222 T C 0.836 175.482 174.700 -0.091 0.000 1.117 222 T CA -0.292 61.806 62.100 -0.003 0.000 1.034 222 T CB -0.894 67.994 68.868 0.033 0.000 0.968 222 T HN -0.084 nan 8.240 nan 0.000 0.526 223 V N 2.175 121.969 119.914 -0.200 0.000 2.694 223 V HA 0.167 4.287 4.120 -0.000 0.000 0.306 223 V C 0.745 176.656 176.094 -0.305 0.000 1.054 223 V CA 0.245 62.247 62.300 -0.497 0.000 1.161 223 V CB 0.650 31.876 31.823 -0.995 0.000 0.916 223 V HN 0.292 nan 8.190 nan 0.000 0.490 224 K N 3.592 123.816 120.400 -0.295 0.000 2.380 224 K HA 0.324 4.644 4.320 -0.000 0.000 0.198 224 K C -0.177 176.252 176.600 -0.285 0.000 1.070 224 K CA 0.355 56.535 56.287 -0.178 0.000 1.040 224 K CB 0.280 32.765 32.500 -0.025 0.000 0.903 224 K HN 0.896 nan 8.250 nan 0.000 0.549 225 D N -0.944 119.190 120.400 -0.442 0.000 2.803 225 D HA 0.302 4.942 4.640 -0.000 0.000 0.218 225 D C -1.648 174.474 176.300 -0.296 0.000 1.245 225 D CA -0.482 53.308 54.000 -0.350 0.000 0.821 225 D CB 0.949 41.255 40.800 -0.824 0.000 1.626 225 D HN -0.246 nan 8.370 nan 0.000 0.487 226 F N 2.688 122.640 119.950 0.003 0.000 2.467 226 F HA 0.493 5.020 4.527 -0.000 0.000 0.336 226 F C -0.771 175.074 175.800 0.076 0.000 1.123 226 F CA -0.706 57.276 58.000 -0.029 0.000 0.964 226 F CB 1.511 40.407 39.000 -0.172 0.000 1.136 226 F HN 0.351 nan 8.300 nan 0.000 0.447 227 W N 6.506 127.813 121.300 0.013 0.000 2.338 227 W HA 0.573 5.233 4.660 -0.000 0.000 0.315 227 W C -1.556 174.880 176.519 -0.138 0.000 1.005 227 W CA -1.077 56.336 57.345 0.113 0.000 1.380 227 W CB 0.575 30.203 29.460 0.280 0.000 1.235 227 W HN 0.292 nan 8.180 nan 0.000 0.409 228 F N 4.672 124.451 119.950 -0.285 0.000 2.389 228 F HA 0.292 4.819 4.527 -0.000 0.000 0.337 228 F C 0.762 176.162 175.800 -0.666 0.000 1.112 228 F CA 0.362 58.146 58.000 -0.360 0.000 1.192 228 F CB 0.807 39.658 39.000 -0.248 0.000 1.185 228 F HN 0.171 nan 8.300 nan 0.000 0.552 229 D N -0.504 119.650 120.400 -0.411 0.000 2.579 229 D HA 0.440 5.080 4.640 -0.000 0.000 0.257 229 D C 0.049 176.030 176.300 -0.531 0.000 1.176 229 D CA 0.005 53.734 54.000 -0.451 0.000 0.914 229 D CB 1.917 42.555 40.800 -0.270 0.000 1.431 229 D HN 0.690 nan 8.370 nan 0.000 0.454 230 G N 0.565 108.721 108.800 -1.074 0.000 2.295 230 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.287 230 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.287 230 G C 0.545 174.855 174.900 -0.983 0.000 1.055 230 G CA 1.067 45.335 45.100 -1.387 0.000 0.922 230 G HN 0.721 nan 8.290 nan 0.000 0.503 231 T N -3.936 110.071 114.554 -0.912 0.000 3.132 231 T HA 0.278 4.628 4.350 -0.000 0.000 0.274 231 T C 1.455 176.020 174.700 -0.225 0.000 1.011 231 T CA 0.704 62.566 62.100 -0.397 0.000 0.899 231 T CB -0.305 68.417 68.868 -0.244 0.000 1.089 231 T HN 0.899 nan 8.240 nan 0.000 0.543 232 W N 0.779 122.112 121.300 0.054 0.000 3.047 232 W HA 0.456 5.116 4.660 -0.000 0.000 0.250 232 W C -0.448 176.113 176.519 0.070 0.000 1.314 232 W CA -1.254 56.130 57.345 0.065 0.000 1.540 232 W CB -0.609 28.911 29.460 0.100 0.000 1.127 232 W HN -0.030 nan 8.180 nan 0.000 0.679 233 D N 0.695 121.272 120.400 0.294 0.000 2.357 233 D HA 0.199 4.839 4.640 -0.000 0.000 0.242 233 D C 1.551 177.894 176.300 0.071 0.000 1.153 233 D CA 0.703 54.847 54.000 0.239 0.000 0.918 233 D CB 1.585 42.501 40.800 0.192 0.000 1.181 233 D HN 0.037 nan 8.370 nan 0.000 0.435 234 A N 1.500 124.340 122.820 0.034 0.000 1.940 234 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 234 A C 2.102 179.603 177.584 -0.137 0.000 1.176 234 A CA 2.284 54.302 52.037 -0.031 0.000 0.631 234 A CB -0.649 18.335 19.000 -0.027 0.000 0.814 234 A HN 0.592 nan 8.150 nan 0.000 0.446 235 S N -0.358 115.156 115.700 -0.309 0.000 2.383 235 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 235 S C 1.704 176.084 174.600 -0.367 0.000 1.030 235 S CA 1.563 59.393 58.200 -0.617 0.000 1.002 235 S CB -0.905 61.426 63.200 -1.448 0.000 0.829 235 S HN 0.280 nan 8.310 nan 0.000 0.467 236 V N 1.928 121.748 119.914 -0.156 0.000 2.407 236 V HA -0.037 4.083 4.120 -0.000 0.000 0.245 236 V C 2.683 178.771 176.094 -0.010 0.000 1.041 236 V CA 1.633 63.937 62.300 0.007 0.000 1.040 236 V CB -0.661 31.177 31.823 0.025 0.000 0.671 236 V HN 0.429 nan 8.190 nan 0.000 0.455 237 K N 0.154 120.546 120.400 -0.013 0.000 2.063 237 K HA -0.198 4.121 4.320 -0.000 0.000 0.208 237 K C 2.185 178.794 176.600 0.016 0.000 1.048 237 K CA 1.482 57.774 56.287 0.007 0.000 0.928 237 K CB -0.159 32.354 32.500 0.022 0.000 0.713 237 K HN 0.364 nan 8.250 nan 0.000 0.442 238 K N 0.190 120.590 120.400 0.001 0.000 2.365 238 K HA -0.060 4.260 4.320 -0.000 0.000 0.199 238 K C 0.272 176.929 176.600 0.095 0.000 1.045 238 K CA 0.796 57.105 56.287 0.035 0.000 0.962 238 K CB 0.026 32.526 32.500 -0.001 0.000 0.759 238 K HN 0.147 nan 8.250 nan 0.000 0.469 239 N N -0.201 118.535 118.700 0.061 0.000 2.610 239 N HA 0.074 4.814 4.740 -0.000 0.000 0.309 239 N C 0.765 176.152 175.510 -0.205 0.000 1.536 239 N CA -0.301 52.764 53.050 0.026 0.000 0.954 239 N CB 1.233 39.743 38.487 0.039 0.000 1.310 239 N HN 0.090 nan 8.380 nan 0.000 0.502 240 G N 1.031 109.789 108.800 -0.069 0.000 2.503 240 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.221 240 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.221 240 G C 1.352 176.039 174.900 -0.354 0.000 1.131 240 G CA 0.803 45.833 45.100 -0.117 0.000 0.756 240 G HN 0.705 nan 8.290 nan 0.000 0.572 241 W N -0.013 120.918 121.300 -0.614 0.000 2.308 241 W HA -0.209 4.451 4.660 -0.000 0.000 0.301 241 W C 2.045 178.274 176.519 -0.484 0.000 1.220 241 W CA 1.043 57.674 57.345 -1.190 0.000 1.240 241 W CB -1.127 27.781 29.460 -0.920 0.000 1.142 241 W HN 0.324 nan 8.180 nan 0.000 0.521 242 W N 3.744 124.057 121.300 -1.645 0.000 2.409 242 W HA -0.176 4.483 4.660 -0.000 0.000 0.299 242 W C 3.069 179.161 176.519 -0.711 0.000 1.203 242 W CA 3.700 60.093 57.345 -1.586 0.000 1.298 242 W CB -0.593 27.843 29.460 -1.707 0.000 1.127 242 W HN -0.014 nan 8.180 nan 0.000 0.528 243 T N -1.041 113.134 114.554 -0.632 0.000 2.746 243 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 243 T C 1.953 176.214 174.700 -0.731 0.000 1.039 243 T CA 2.000 63.653 62.100 -0.745 0.000 1.142 243 T CB -1.077 67.568 68.868 -0.372 0.000 0.866 243 T HN 0.162 nan 8.240 nan 0.000 0.444 244 A N 1.684 124.217 122.820 -0.479 0.000 1.883 244 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 244 A C 2.238 179.625 177.584 -0.328 0.000 1.186 244 A CA 2.335 54.192 52.037 -0.299 0.000 0.624 244 A CB -1.447 17.509 19.000 -0.074 0.000 0.822 244 A HN 0.860 nan 8.150 nan 0.000 0.444 245 H N 0.130 118.921 119.070 -0.464 0.000 2.290 245 H HA -0.020 4.536 4.556 -0.000 0.000 0.298 245 H C 2.102 177.066 175.328 -0.607 0.000 1.087 245 H CA 2.343 58.139 56.048 -0.419 0.000 1.291 245 H CB -0.456 29.125 29.762 -0.302 0.000 1.369 245 H HN 0.361 nan 8.280 nan 0.000 0.492 246 A N 0.623 122.673 122.820 -1.284 0.000 1.908 246 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 246 A C 2.426 179.487 177.584 -0.872 0.000 1.181 246 A CA 1.880 53.135 52.037 -1.302 0.000 0.627 246 A CB -0.802 17.168 19.000 -1.717 0.000 0.818 246 A HN 0.778 nan 8.150 nan 0.000 0.445 247 E N -0.814 118.951 120.200 -0.725 0.000 2.047 247 E HA -0.303 4.047 4.350 -0.000 0.000 0.191 247 E C 2.167 178.549 176.600 -0.364 0.000 0.987 247 E CA 1.559 57.676 56.400 -0.473 0.000 0.799 247 E CB -0.228 29.235 29.700 -0.394 0.000 0.752 247 E HN 0.542 nan 8.360 nan 0.000 0.449 248 Q N 0.799 120.395 119.800 -0.340 0.000 2.061 248 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 248 Q C 2.219 178.064 176.000 -0.258 0.000 0.984 248 Q CA 2.264 57.926 55.803 -0.236 0.000 0.846 248 Q CB -0.410 28.233 28.738 -0.157 0.000 0.902 248 Q HN 0.471 nan 8.270 nan 0.000 0.421 249 M N -0.883 118.482 119.600 -0.392 0.000 2.108 249 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 249 M C 1.614 177.730 176.300 -0.307 0.000 1.066 249 M CA 1.626 56.703 55.300 -0.371 0.000 1.107 249 M CB -0.080 32.159 32.600 -0.601 0.000 1.356 249 M HN 0.358 nan 8.290 nan 0.000 0.406 250 L N -0.169 120.834 121.223 -0.367 0.000 2.072 250 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 250 L C 2.394 179.159 176.870 -0.175 0.000 1.079 250 L CA 1.228 55.878 54.840 -0.317 0.000 0.752 250 L CB -0.543 41.239 42.059 -0.461 0.000 0.906 250 L HN 0.265 nan 8.230 nan 0.000 0.436 251 K N 0.125 120.428 120.400 -0.162 0.000 2.152 251 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 251 K C 1.932 178.482 176.600 -0.083 0.000 1.048 251 K CA 1.350 57.577 56.287 -0.101 0.000 0.933 251 K CB -0.010 32.429 32.500 -0.102 0.000 0.721 251 K HN 0.327 nan 8.250 nan 0.000 0.447 252 E N 0.246 120.386 120.200 -0.100 0.000 2.208 252 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 252 E C 1.684 178.247 176.600 -0.061 0.000 0.988 252 E CA 0.637 56.993 56.400 -0.073 0.000 0.828 252 E CB 0.157 29.812 29.700 -0.075 0.000 0.763 252 E HN 0.228 nan 8.360 nan 0.000 0.478 253 L N 0.020 121.198 121.223 -0.074 0.000 2.307 253 L HA 0.051 4.391 4.340 -0.000 0.000 0.211 253 L C 0.174 177.031 176.870 -0.021 0.000 1.099 253 L CA 0.255 55.064 54.840 -0.052 0.000 0.816 253 L CB 0.761 42.777 42.059 -0.071 0.000 0.952 253 L HN -0.106 nan 8.230 nan 0.000 0.455 254 V N 0.591 120.495 119.914 -0.016 0.000 2.385 254 V HA 0.294 4.414 4.120 -0.000 0.000 0.277 254 V C -2.436 173.655 176.094 -0.006 0.000 1.012 254 V CA -1.501 60.804 62.300 0.008 0.000 0.832 254 V CB 1.065 32.921 31.823 0.055 0.000 1.028 254 V HN -0.060 nan 8.190 nan 0.000 0.436 255 P HA 0.289 nan 4.420 nan 0.000 0.267 255 P C 1.126 178.418 177.300 -0.013 0.000 1.205 255 P CA 1.200 64.292 63.100 -0.014 0.000 0.765 255 P CB 0.931 32.624 31.700 -0.011 0.000 0.828 256 G N 1.615 110.405 108.800 -0.018 0.000 2.205 256 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.261 256 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.261 256 G C 0.358 175.242 174.900 -0.027 0.000 0.980 256 G CA 0.033 45.121 45.100 -0.020 0.000 0.632 256 G HN 0.661 nan 8.290 nan 0.000 0.533 257 V N 1.111 121.014 119.914 -0.019 0.000 2.953 257 V HA 0.365 4.485 4.120 -0.000 0.000 0.304 257 V C 1.017 177.094 176.094 -0.028 0.000 1.138 257 V CA 1.071 63.366 62.300 -0.008 0.000 1.266 257 V CB 0.969 32.828 31.823 0.061 0.000 0.923 257 V HN 1.658 nan 8.190 nan 0.000 0.505 258 A N 7.646 130.438 122.820 -0.047 0.000 2.312 258 A HA 0.783 5.103 4.320 -0.000 0.000 0.326 258 A C -0.726 176.927 177.584 0.115 0.000 1.172 258 A CA -0.656 51.345 52.037 -0.060 0.000 0.821 258 A CB 0.794 19.598 19.000 -0.327 0.000 1.166 258 A HN 0.646 nan 8.150 nan 0.000 0.493 259 I N 3.272 123.903 120.570 0.100 0.000 2.466 259 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 259 I C -0.421 175.578 176.117 -0.197 0.000 1.026 259 I CA -0.769 60.571 61.300 0.067 0.000 1.078 259 I CB 1.481 39.461 38.000 -0.034 0.000 1.249 259 I HN 0.886 nan 8.210 nan 0.000 0.429 260 N N 3.940 122.456 118.700 -0.307 0.000 2.444 260 N HA 0.021 4.761 4.740 -0.000 0.000 0.255 260 N C 0.859 176.047 175.510 -0.538 0.000 1.255 260 N CA -0.143 52.403 53.050 -0.841 0.000 0.933 260 N CB 0.823 38.927 38.487 -0.639 0.000 1.143 260 N HN 0.571 nan 8.380 nan 0.000 0.453 261 S N 0.397 115.786 115.700 -0.519 0.000 2.453 261 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 261 S C 1.695 175.960 174.600 -0.557 0.000 1.005 261 S CA 0.397 58.347 58.200 -0.416 0.000 0.949 261 S CB -0.305 62.725 63.200 -0.283 0.000 0.774 261 S HN 0.703 nan 8.310 nan 0.000 0.510 262 R N 0.569 120.744 120.500 -0.541 0.000 2.120 262 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 262 R C 2.274 178.259 176.300 -0.525 0.000 1.123 262 R CA 1.293 56.989 56.100 -0.674 0.000 0.975 262 R CB -0.553 29.488 30.300 -0.432 0.000 0.866 262 R HN 0.488 nan 8.270 nan 0.000 0.446 263 L N 1.059 122.028 121.223 -0.424 0.000 2.081 263 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 263 L C 0.311 176.939 176.870 -0.404 0.000 1.080 263 L CA 1.757 56.339 54.840 -0.429 0.000 0.754 263 L CB -0.171 41.522 42.059 -0.611 0.000 0.893 263 L HN 0.036 nan 8.230 nan 0.000 0.433 264 R N 0.443 120.698 120.500 -0.408 0.000 2.312 264 R HA 0.649 4.989 4.340 -0.000 0.000 0.311 264 R C -0.614 175.543 176.300 -0.238 0.000 1.004 264 R CA 0.268 56.169 56.100 -0.331 0.000 0.902 264 R CB 1.203 31.309 30.300 -0.323 0.000 1.073 264 R HN 0.300 nan 8.270 nan 0.000 0.457 265 A N 2.543 125.265 122.820 -0.164 0.000 2.386 265 A HA 0.407 4.727 4.320 -0.000 0.000 0.311 265 A C -0.498 177.074 177.584 -0.021 0.000 1.068 265 A CA -0.873 51.117 52.037 -0.078 0.000 0.743 265 A CB 1.291 20.261 19.000 -0.050 0.000 1.258 265 A HN 0.741 nan 8.150 nan 0.000 0.429 266 D N 0.680 121.098 120.400 0.031 0.000 2.469 266 D HA 0.187 4.827 4.640 -0.000 0.000 0.278 266 D C 0.020 176.423 176.300 0.172 0.000 1.231 266 D CA -0.143 53.920 54.000 0.105 0.000 1.075 266 D CB 0.040 40.883 40.800 0.071 0.000 1.121 266 D HN 0.324 nan 8.370 nan 0.000 0.571 267 D N -0.975 119.559 120.400 0.223 0.000 2.190 267 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 267 D C 1.197 177.588 176.300 0.151 0.000 0.992 267 D CA 1.367 55.517 54.000 0.249 0.000 0.854 267 D CB -0.090 40.791 40.800 0.136 0.000 0.936 267 D HN 0.197 nan 8.370 nan 0.000 0.462 268 K N -0.971 119.489 120.400 0.100 0.000 2.404 268 K HA 0.313 4.633 4.320 -0.000 0.000 0.194 268 K C 1.106 177.744 176.600 0.064 0.000 1.023 268 K CA 0.441 56.771 56.287 0.072 0.000 1.094 268 K CB 0.506 33.038 32.500 0.054 0.000 0.841 268 K HN 0.160 nan 8.250 nan 0.000 0.523 269 G N 0.408 109.249 108.800 0.069 0.000 2.157 269 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 269 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 269 G C -0.157 174.771 174.900 0.047 0.000 0.979 269 G CA -0.186 44.945 45.100 0.052 0.000 0.650 269 G HN 0.067 nan 8.290 nan 0.000 0.529 270 K N 1.071 121.501 120.400 0.051 0.000 2.379 270 K HA 0.349 4.669 4.320 -0.000 0.000 0.284 270 K C 0.977 177.604 176.600 0.045 0.000 1.044 270 K CA 0.002 56.322 56.287 0.056 0.000 0.974 270 K CB 0.487 33.023 32.500 0.062 0.000 0.962 270 K HN 0.481 nan 8.250 nan 0.000 0.474 271 R N 1.856 122.397 120.500 0.068 0.000 2.540 271 R HA 0.261 4.601 4.340 -0.000 0.000 0.287 271 R C 0.582 176.953 176.300 0.119 0.000 0.980 271 R CA -0.677 55.442 56.100 0.032 0.000 0.966 271 R CB 1.129 31.451 30.300 0.037 0.000 1.106 271 R HN 0.764 nan 8.270 nan 0.000 0.480 272 H N 0.193 119.207 119.070 -0.094 0.000 4.856 272 H HA -0.248 4.308 4.556 -0.000 0.000 0.059 272 H C -0.388 174.697 175.328 -0.406 0.000 0.596 272 H CA 2.051 57.964 56.048 -0.225 0.000 0.946 272 H CB -1.009 28.694 29.762 -0.099 0.000 0.453 272 H HN 0.406 nan 8.280 nan 0.000 0.801 273 F N 3.601 123.544 119.950 -0.011 0.000 2.443 273 F HA 0.276 4.803 4.527 -0.000 0.000 0.335 273 F C 0.876 176.646 175.800 -0.050 0.000 1.104 273 F CA -0.517 57.430 58.000 -0.089 0.000 1.013 273 F CB 1.029 39.949 39.000 -0.133 0.000 1.136 273 F HN 0.210 nan 8.300 nan 0.000 0.470 274 D N 0.262 120.720 120.400 0.096 0.000 2.372 274 D HA 0.018 4.658 4.640 -0.000 0.000 0.243 274 D C 0.944 177.289 176.300 0.076 0.000 1.297 274 D CA -0.318 53.720 54.000 0.063 0.000 0.958 274 D CB 0.219 41.036 40.800 0.029 0.000 1.114 274 D HN 0.359 nan 8.370 nan 0.000 0.496 275 S N -0.861 114.871 115.700 0.052 0.000 2.469 275 S HA -0.099 4.371 4.470 -0.000 0.000 0.238 275 S C 1.030 175.652 174.600 0.037 0.000 0.998 275 S CA 0.437 58.663 58.200 0.043 0.000 0.957 275 S CB -0.431 62.789 63.200 0.034 0.000 0.764 275 S HN 0.438 nan 8.310 nan 0.000 0.514 276 N N 0.823 119.548 118.700 0.041 0.000 2.322 276 N HA 0.137 4.877 4.740 -0.000 0.000 0.194 276 N C 1.049 176.590 175.510 0.053 0.000 1.126 276 N CA 0.589 53.663 53.050 0.039 0.000 0.845 276 N CB 0.340 38.847 38.487 0.034 0.000 0.976 276 N HN 0.458 nan 8.380 nan 0.000 0.475 277 G N 1.434 110.275 108.800 0.068 0.000 2.221 277 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.265 277 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.265 277 G C -0.120 174.883 174.900 0.173 0.000 1.041 277 G CA -0.043 45.100 45.100 0.072 0.000 0.807 277 G HN 0.311 nan 8.290 nan 0.000 0.502 278 R N -0.936 119.682 120.500 0.196 0.000 2.514 278 R HA 0.546 4.886 4.340 -0.000 0.000 0.301 278 R C 0.018 176.354 176.300 0.061 0.000 0.962 278 R CA -1.180 55.023 56.100 0.171 0.000 0.882 278 R CB 1.760 32.109 30.300 0.081 0.000 1.143 278 R HN 0.200 nan 8.270 nan 0.000 0.452 279 L N 3.498 124.644 121.223 -0.128 0.000 2.534 279 L HA 0.112 4.452 4.340 -0.000 0.000 0.271 279 L C -0.266 176.382 176.870 -0.369 0.000 1.178 279 L CA 1.025 55.471 54.840 -0.657 0.000 0.907 279 L CB 0.266 41.887 42.059 -0.729 0.000 1.164 279 L HN 0.542 nan 8.230 nan 0.000 0.482 280 M N 4.495 123.854 119.600 -0.403 0.000 2.342 280 M HA 0.534 5.014 4.480 -0.000 0.000 0.332 280 M C 0.977 177.091 176.300 -0.310 0.000 1.166 280 M CA 0.347 55.481 55.300 -0.277 0.000 1.086 280 M CB 1.143 33.603 32.600 -0.234 0.000 1.541 280 M HN 0.913 nan 8.290 nan 0.000 0.462 281 G N 1.768 110.419 108.800 -0.249 0.000 2.698 281 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.233 281 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.233 281 G C -0.227 174.559 174.900 -0.190 0.000 1.352 281 G CA -0.070 44.883 45.100 -0.246 0.000 0.879 281 G HN 0.791 nan 8.290 nan 0.000 0.567 282 D N -0.594 119.710 120.400 -0.160 0.000 2.355 282 D HA 0.227 4.867 4.640 -0.000 0.000 0.206 282 D C 0.743 177.108 176.300 0.109 0.000 1.010 282 D CA 1.974 55.957 54.000 -0.029 0.000 0.875 282 D CB 0.466 41.260 40.800 -0.010 0.000 0.966 282 D HN 0.666 nan 8.370 nan 0.000 0.512 283 Y N -1.328 118.944 120.300 -0.047 0.000 2.558 283 Y HA 0.440 4.990 4.550 -0.000 0.000 0.333 283 Y C -0.689 175.312 175.900 0.167 0.000 1.125 283 Y CA -1.365 56.807 58.100 0.120 0.000 1.039 283 Y CB 1.019 39.579 38.460 0.167 0.000 1.331 283 Y HN -0.394 nan 8.280 nan 0.000 0.456 284 E N 1.587 122.013 120.200 0.376 0.000 2.338 284 E HA 0.299 4.649 4.350 -0.000 0.000 0.272 284 E C -0.408 176.526 176.600 0.557 0.000 1.029 284 E CA 0.403 56.959 56.400 0.259 0.000 0.872 284 E CB 1.345 31.222 29.700 0.296 0.000 1.015 284 E HN 0.817 nan 8.360 nan 0.000 0.417 285 S N 1.802 117.744 115.700 0.403 0.000 2.977 285 S HA 0.251 4.721 4.470 -0.000 0.000 0.250 285 S C 1.016 175.905 174.600 0.482 0.000 1.005 285 S CA -0.128 58.429 58.200 0.594 0.000 1.081 285 S CB 0.533 64.042 63.200 0.514 0.000 1.018 285 S HN 0.459 nan 8.310 nan 0.000 0.539 286 G N 0.630 109.548 108.800 0.197 0.000 2.464 286 G HA2 0.073 4.033 3.960 -0.000 0.000 0.217 286 G HA3 0.073 4.033 3.960 -0.000 0.000 0.217 286 G C 0.133 175.059 174.900 0.043 0.000 1.138 286 G CA 0.058 45.126 45.100 -0.052 0.000 0.793 286 G HN 0.601 nan 8.290 nan 0.000 0.539 287 Y N 1.095 121.607 120.300 0.353 0.000 2.637 287 Y HA 0.333 4.883 4.550 -0.000 0.000 0.350 287 Y C 0.644 176.777 175.900 0.388 0.000 1.069 287 Y CA 0.184 58.475 58.100 0.319 0.000 1.397 287 Y CB 0.519 39.167 38.460 0.313 0.000 1.163 287 Y HN 0.037 nan 8.280 nan 0.000 0.527 288 Q N 3.913 123.985 119.800 0.455 0.000 2.350 288 Q HA 0.310 4.650 4.340 -0.000 0.000 0.255 288 Q C -0.277 175.933 176.000 0.351 0.000 0.951 288 Q CA -0.622 55.467 55.803 0.477 0.000 0.751 288 Q CB 0.830 29.869 28.738 0.502 0.000 1.296 288 Q HN 0.827 nan 8.270 nan 0.000 0.453 289 R N 0.844 121.507 120.500 0.272 0.000 3.963 289 R HA -0.193 4.147 4.340 -0.000 0.000 0.394 289 R C -0.542 175.828 176.300 0.116 0.000 1.131 289 R CA 1.490 57.667 56.100 0.130 0.000 1.059 289 R CB -1.320 29.037 30.300 0.095 0.000 1.614 289 R HN 0.670 nan 8.270 nan 0.000 0.546 290 R N -0.208 120.401 120.500 0.182 0.000 2.643 290 R HA 0.639 4.979 4.340 -0.000 0.000 0.269 290 R C -1.098 175.314 176.300 0.186 0.000 1.037 290 R CA -1.043 55.162 56.100 0.175 0.000 0.894 290 R CB 1.580 32.013 30.300 0.222 0.000 1.238 290 R HN -0.030 nan 8.270 nan 0.000 0.459 291 L N 1.502 122.717 121.223 -0.014 0.000 2.323 291 L HA 0.627 4.967 4.340 -0.000 0.000 0.265 291 L C -2.167 174.439 176.870 -0.439 0.000 1.012 291 L CA -2.428 52.196 54.840 -0.361 0.000 0.820 291 L CB 2.688 44.353 42.059 -0.656 0.000 1.334 291 L HN 0.508 nan 8.230 nan 0.000 0.427 292 P HA 0.008 nan 4.420 nan 0.000 0.275 292 P C -1.112 176.154 177.300 -0.055 0.000 1.228 292 P CA -0.257 62.552 63.100 -0.485 0.000 0.786 292 P CB 0.756 31.994 31.700 -0.769 0.000 0.927 293 D N 3.295 123.701 120.400 0.010 0.000 2.417 293 D HA 0.017 4.657 4.640 -0.000 0.000 0.250 293 D C -1.395 174.941 176.300 0.059 0.000 1.166 293 D CA -1.439 52.599 54.000 0.062 0.000 0.881 293 D CB 0.929 41.748 40.800 0.032 0.000 1.164 293 D HN 0.127 nan 8.370 nan 0.000 0.467 294 P HA -0.089 nan 4.420 nan 0.000 0.225 294 P C 1.223 178.546 177.300 0.038 0.000 1.148 294 P CA 0.402 63.533 63.100 0.053 0.000 0.779 294 P CB 0.448 32.126 31.700 -0.037 0.000 0.780 295 V N -0.717 119.204 119.914 0.012 0.000 2.795 295 V HA 0.043 4.163 4.120 -0.000 0.000 0.243 295 V C 1.887 177.985 176.094 0.007 0.000 1.069 295 V CA 1.449 63.755 62.300 0.010 0.000 1.089 295 V CB -0.511 31.308 31.823 -0.008 0.000 0.756 295 V HN 0.066 nan 8.190 nan 0.000 0.471 296 K N -0.445 119.955 120.400 0.000 0.000 2.354 296 K HA 0.123 4.443 4.320 -0.000 0.000 0.194 296 K C 0.321 176.909 176.600 -0.020 0.000 1.045 296 K CA 0.339 56.622 56.287 -0.006 0.000 1.026 296 K CB 0.374 32.874 32.500 -0.000 0.000 0.866 296 K HN 0.269 nan 8.250 nan 0.000 0.530 297 D N 1.101 121.481 120.400 -0.033 0.000 2.525 297 D HA 0.111 4.751 4.640 -0.000 0.000 0.229 297 D C 1.092 177.305 176.300 -0.144 0.000 1.202 297 D CA 0.045 54.004 54.000 -0.068 0.000 0.828 297 D CB 0.367 41.130 40.800 -0.061 0.000 1.008 297 D HN 0.058 nan 8.370 nan 0.000 0.493 298 L N 0.797 121.942 121.223 -0.130 0.000 2.349 298 L HA -0.199 4.141 4.340 -0.000 0.000 0.220 298 L C 2.547 179.230 176.870 -0.312 0.000 1.130 298 L CA 1.043 55.755 54.840 -0.214 0.000 0.791 298 L CB -0.351 41.629 42.059 -0.131 0.000 0.918 298 L HN 0.144 nan 8.230 nan 0.000 0.444 299 K N 0.784 121.024 120.400 -0.268 0.000 2.103 299 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 299 K C 1.844 177.950 176.600 -0.822 0.000 1.048 299 K CA 1.933 58.003 56.287 -0.360 0.000 0.930 299 K CB -0.859 31.537 32.500 -0.175 0.000 0.716 299 K HN 0.326 nan 8.250 nan 0.000 0.444 300 V N 0.819 120.246 119.914 -0.811 0.000 2.828 300 V HA -0.198 3.922 4.120 -0.000 0.000 0.260 300 V C 2.239 177.772 176.094 -0.935 0.000 1.101 300 V CA 2.092 63.658 62.300 -1.224 0.000 1.123 300 V CB -1.644 29.638 31.823 -0.901 0.000 0.704 300 V HN 0.597 nan 8.190 nan 0.000 0.493 301 T N -2.262 111.940 114.554 -0.586 0.000 3.160 301 T HA -0.022 4.328 4.350 -0.000 0.000 0.257 301 T C 1.572 176.130 174.700 -0.237 0.000 1.147 301 T CA 1.170 63.069 62.100 -0.335 0.000 1.064 301 T CB -0.361 68.159 68.868 -0.579 0.000 0.949 301 T HN 0.678 nan 8.240 nan 0.000 0.526 302 Q N 0.036 119.600 119.800 -0.392 0.000 2.424 302 Q HA 0.217 4.557 4.340 -0.000 0.000 0.204 302 Q C -0.181 175.932 176.000 0.188 0.000 0.933 302 Q CA 0.022 55.779 55.803 -0.076 0.000 0.929 302 Q CB 0.143 28.880 28.738 -0.003 0.000 1.037 302 Q HN 0.919 nan 8.270 nan 0.000 0.511 303 W N -0.827 120.629 121.300 0.261 0.000 3.031 303 W HA 0.514 5.174 4.660 -0.000 0.000 0.337 303 W C -1.114 175.656 176.519 0.418 0.000 1.187 303 W CA -1.272 56.250 57.345 0.295 0.000 1.166 303 W CB 0.559 30.194 29.460 0.291 0.000 1.437 303 W HN -0.316 nan 8.180 nan 0.000 0.551 304 D N 2.272 123.047 120.400 0.625 0.000 2.399 304 D HA 0.149 4.789 4.640 -0.000 0.000 0.241 304 D C -0.066 176.752 176.300 0.864 0.000 1.133 304 D CA 0.887 55.212 54.000 0.541 0.000 0.890 304 D CB 0.592 41.611 40.800 0.366 0.000 1.201 304 D HN 0.587 nan 8.370 nan 0.000 0.432 305 W N 0.380 122.021 121.300 0.568 0.000 3.066 305 W HA 0.506 5.166 4.660 -0.000 0.000 0.330 305 W C -1.475 175.397 176.519 0.588 0.000 1.253 305 W CA -0.834 56.917 57.345 0.676 0.000 1.187 305 W CB 1.026 30.917 29.460 0.718 0.000 1.434 305 W HN 0.286 nan 8.180 nan 0.000 0.572 306 E N 1.365 122.089 120.200 0.874 0.000 2.263 306 E HA 0.583 4.933 4.350 -0.000 0.000 0.268 306 E C -1.285 175.771 176.600 0.759 0.000 0.884 306 E CA -0.495 56.251 56.400 0.577 0.000 0.766 306 E CB 2.338 32.423 29.700 0.642 0.000 1.196 306 E HN 0.639 nan 8.360 nan 0.000 0.416 307 A N 2.815 125.967 122.820 0.553 0.000 2.303 307 A HA 0.630 4.950 4.320 -0.000 0.000 0.317 307 A C -0.826 177.023 177.584 0.441 0.000 1.149 307 A CA -0.519 51.872 52.037 0.590 0.000 0.822 307 A CB 0.914 20.222 19.000 0.513 0.000 1.131 307 A HN 0.694 nan 8.150 nan 0.000 0.493 308 C N 2.325 121.923 119.300 0.496 0.000 2.441 308 C HA 0.775 5.235 4.460 -0.000 0.000 0.318 308 C C -0.014 175.244 174.990 0.446 0.000 1.222 308 C CA -0.456 58.859 59.018 0.494 0.000 1.474 308 C CB 0.214 28.311 27.740 0.595 0.000 2.125 308 C HN 0.913 nan 8.230 nan 0.000 0.479 309 M N 1.947 121.682 119.600 0.224 0.000 2.572 309 M HA 0.747 5.226 4.480 -0.000 0.000 0.299 309 M C -0.222 175.858 176.300 -0.367 0.000 1.205 309 M CA -0.155 55.120 55.300 -0.041 0.000 0.876 309 M CB 1.875 34.448 32.600 -0.045 0.000 1.728 309 M HN 0.579 nan 8.290 nan 0.000 0.458 310 T N -0.895 113.286 114.554 -0.622 0.000 2.934 310 T HA 0.555 4.905 4.350 -0.000 0.000 0.283 310 T C 0.865 175.250 174.700 -0.526 0.000 1.005 310 T CA -0.853 60.792 62.100 -0.759 0.000 1.041 310 T CB 1.463 69.708 68.868 -1.039 0.000 1.042 310 T HN 0.724 nan 8.240 nan 0.000 0.505 311 I N 1.149 121.389 120.570 -0.550 0.000 2.206 311 I HA 0.094 4.263 4.170 -0.000 0.000 0.239 311 I C -1.144 174.571 176.117 -0.671 0.000 1.078 311 I CA -0.245 60.735 61.300 -0.533 0.000 1.367 311 I CB -0.834 36.904 38.000 -0.438 0.000 1.078 311 I HN 0.512 nan 8.210 nan 0.000 0.413 312 P HA -0.048 nan 4.420 nan 0.000 0.302 312 P C 0.491 177.467 177.300 -0.541 0.000 1.301 312 P CA 0.212 62.809 63.100 -0.837 0.000 0.745 312 P CB 0.497 31.496 31.700 -1.168 0.000 1.331 313 E N -0.169 119.794 120.200 -0.395 0.000 2.028 313 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 313 E C 0.476 176.900 176.600 -0.292 0.000 0.988 313 E CA 1.212 57.455 56.400 -0.262 0.000 0.799 313 E CB -0.136 29.465 29.700 -0.166 0.000 0.755 313 E HN 0.239 nan 8.360 nan 0.000 0.447 314 N N 0.344 118.857 118.700 -0.312 0.000 2.666 314 N HA 0.078 4.817 4.740 -0.000 0.000 0.253 314 N C -2.036 173.332 175.510 -0.238 0.000 1.621 314 N CA -0.238 52.656 53.050 -0.260 0.000 0.785 314 N CB 0.810 39.236 38.487 -0.101 0.000 1.332 314 N HN 0.011 nan 8.380 nan 0.000 0.514 315 Q N 0.435 119.993 119.800 -0.404 0.000 2.292 315 Q HA 0.274 4.614 4.340 -0.000 0.000 0.270 315 Q C -0.100 175.705 176.000 -0.325 0.000 1.024 315 Q CA -0.367 55.317 55.803 -0.198 0.000 0.768 315 Q CB 1.325 29.991 28.738 -0.120 0.000 1.250 315 Q HN 0.422 nan 8.270 nan 0.000 0.447 316 W N 1.667 122.902 121.300 -0.109 0.000 2.846 316 W HA 0.260 4.920 4.660 -0.000 0.000 0.273 316 W C 1.342 177.792 176.519 -0.115 0.000 1.081 316 W CA 0.383 57.527 57.345 -0.336 0.000 1.692 316 W CB -0.183 28.740 29.460 -0.896 0.000 1.106 316 W HN 0.653 nan 8.180 nan 0.000 0.577 317 G N -0.198 108.696 108.800 0.157 0.000 2.606 317 G HA2 0.078 4.038 3.960 -0.000 0.000 0.252 317 G HA3 0.078 4.038 3.960 -0.000 0.000 0.252 317 G C -1.316 173.890 174.900 0.509 0.000 1.206 317 G CA -0.600 44.735 45.100 0.393 0.000 0.861 317 G HN 0.059 nan 8.290 nan 0.000 0.561 318 Y N 1.323 121.925 120.300 0.504 0.000 2.802 318 Y HA 0.039 4.589 4.550 -0.000 0.000 0.333 318 Y C 0.516 176.654 175.900 0.397 0.000 1.244 318 Y CA 0.518 58.855 58.100 0.394 0.000 1.558 318 Y CB 0.003 38.655 38.460 0.320 0.000 1.233 318 Y HN 0.495 nan 8.280 nan 0.000 0.547 319 H N 7.338 126.231 119.070 -0.295 0.000 2.489 319 H HA 0.200 4.756 4.556 -0.000 0.000 0.343 319 H C 0.508 175.439 175.328 -0.662 0.000 1.086 319 H CA -0.448 55.481 56.048 -0.198 0.000 1.198 319 H CB 1.642 31.494 29.762 0.152 0.000 1.490 319 H HN 0.903 nan 8.280 nan 0.000 0.504 320 K N 2.252 122.414 120.400 -0.397 0.000 2.209 320 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 320 K C -0.150 176.464 176.600 0.023 0.000 1.048 320 K CA 1.119 57.300 56.287 -0.177 0.000 0.940 320 K CB 0.460 33.014 32.500 0.091 0.000 0.729 320 K HN 0.154 nan 8.250 nan 0.000 0.451 321 D N -0.206 120.400 120.400 0.345 0.000 2.438 321 D HA 0.092 4.732 4.640 -0.000 0.000 0.257 321 D C -0.696 175.785 176.300 0.302 0.000 1.148 321 D CA -0.736 53.432 54.000 0.280 0.000 0.902 321 D CB 0.224 41.184 40.800 0.265 0.000 1.062 321 D HN 0.143 nan 8.370 nan 0.000 0.518 322 W N 2.000 123.279 121.300 -0.035 0.000 3.077 322 W HA 0.017 4.677 4.660 -0.000 0.000 0.245 322 W C 2.166 178.624 176.519 -0.102 0.000 1.316 322 W CA 0.255 57.537 57.345 -0.104 0.000 1.537 322 W CB -0.658 28.742 29.460 -0.099 0.000 1.131 322 W HN 0.448 nan 8.180 nan 0.000 0.695 323 S N -0.701 115.075 115.700 0.126 0.000 2.489 323 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 323 S C 1.669 176.268 174.600 -0.003 0.000 0.995 323 S CA 0.607 58.837 58.200 0.049 0.000 0.934 323 S CB -0.493 62.738 63.200 0.053 0.000 0.771 323 S HN 0.275 nan 8.310 nan 0.000 0.522 324 L N 2.075 123.280 121.223 -0.029 0.000 2.549 324 L HA 0.139 4.479 4.340 -0.000 0.000 0.229 324 L C 1.072 177.882 176.870 -0.100 0.000 1.158 324 L CA 0.460 55.259 54.840 -0.069 0.000 0.842 324 L CB -0.604 41.391 42.059 -0.107 0.000 0.952 324 L HN 0.574 nan 8.230 nan 0.000 0.452 325 S N -3.265 112.362 115.700 -0.122 0.000 2.596 325 S HA 0.309 4.779 4.470 -0.000 0.000 0.270 325 S C -0.933 173.601 174.600 -0.111 0.000 1.155 325 S CA -0.881 57.247 58.200 -0.121 0.000 0.827 325 S CB 1.112 64.202 63.200 -0.183 0.000 1.130 325 S HN 0.016 nan 8.310 nan 0.000 0.467 326 Y N 1.476 121.676 120.300 -0.166 0.000 2.712 326 Y HA 0.416 4.965 4.550 -0.000 0.000 0.333 326 Y C -0.457 175.305 175.900 -0.230 0.000 1.225 326 Y CA 0.392 58.397 58.100 -0.159 0.000 1.499 326 Y CB 0.383 38.763 38.460 -0.132 0.000 1.288 326 Y HN 0.576 nan 8.280 nan 0.000 0.575 327 V N 7.392 126.680 119.914 -1.044 0.000 2.409 327 V HA 0.270 4.390 4.120 -0.000 0.000 0.291 327 V C -0.394 175.147 176.094 -0.922 0.000 1.020 327 V CA -1.406 60.409 62.300 -0.808 0.000 0.848 327 V CB 1.488 33.017 31.823 -0.490 0.000 0.990 327 V HN 0.643 nan 8.190 nan 0.000 0.430 328 K N 2.649 122.730 120.400 -0.531 0.000 2.382 328 K HA 0.336 4.656 4.320 -0.000 0.000 0.275 328 K C 0.672 177.160 176.600 -0.186 0.000 1.009 328 K CA -0.139 55.997 56.287 -0.252 0.000 0.970 328 K CB 0.709 33.123 32.500 -0.144 0.000 0.934 328 K HN 0.883 nan 8.250 nan 0.000 0.479 329 T N 0.010 114.519 114.554 -0.074 0.000 2.849 329 T HA 0.137 4.487 4.350 -0.000 0.000 0.284 329 T C -1.874 172.807 174.700 -0.032 0.000 1.004 329 T CA -1.808 60.270 62.100 -0.037 0.000 1.021 329 T CB 0.973 69.851 68.868 0.016 0.000 1.013 329 T HN 0.244 nan 8.240 nan 0.000 0.527 330 P HA -0.055 nan 4.420 nan 0.000 0.215 330 P C 1.643 178.914 177.300 -0.048 0.000 1.157 330 P CA 1.011 64.099 63.100 -0.020 0.000 0.874 330 P CB -0.105 31.604 31.700 0.014 0.000 0.790 331 I N -0.480 120.076 120.570 -0.024 0.000 2.208 331 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 331 I C 2.237 178.338 176.117 -0.027 0.000 1.097 331 I CA 1.594 62.883 61.300 -0.017 0.000 1.363 331 I CB -0.647 37.377 38.000 0.041 0.000 1.051 331 I HN 0.014 nan 8.210 nan 0.000 0.413 332 E N 0.134 120.320 120.200 -0.024 0.000 2.160 332 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 332 E C 2.245 178.786 176.600 -0.098 0.000 0.991 332 E CA 1.294 57.666 56.400 -0.047 0.000 0.810 332 E CB 0.003 29.708 29.700 0.009 0.000 0.742 332 E HN 0.333 nan 8.360 nan 0.000 0.466 333 V N 1.084 120.938 119.914 -0.101 0.000 2.453 333 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 333 V C 2.133 178.132 176.094 -0.159 0.000 1.048 333 V CA 1.217 63.444 62.300 -0.122 0.000 1.049 333 V CB -0.291 31.467 31.823 -0.107 0.000 0.672 333 V HN 0.277 nan 8.190 nan 0.000 0.457 334 I N 0.144 120.601 120.570 -0.189 0.000 2.315 334 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 334 I C 2.461 178.387 176.117 -0.319 0.000 1.117 334 I CA 1.679 62.807 61.300 -0.287 0.000 1.404 334 I CB -0.492 37.199 38.000 -0.516 0.000 1.071 334 I HN 0.399 nan 8.210 nan 0.000 0.419 335 D N 1.458 121.599 120.400 -0.432 0.000 2.104 335 D HA -0.211 4.429 4.640 -0.000 0.000 0.194 335 D C 2.299 178.310 176.300 -0.482 0.000 0.994 335 D CA 1.522 55.024 54.000 -0.829 0.000 0.830 335 D CB 0.061 40.460 40.800 -0.668 0.000 0.959 335 D HN 0.293 nan 8.370 nan 0.000 0.452 336 R N 0.011 120.345 120.500 -0.276 0.000 2.073 336 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 336 R C 2.722 178.905 176.300 -0.195 0.000 1.134 336 R CA 0.882 56.869 56.100 -0.188 0.000 0.952 336 R CB -0.333 29.889 30.300 -0.130 0.000 0.850 336 R HN 0.332 nan 8.270 nan 0.000 0.433 337 I N 0.354 120.813 120.570 -0.185 0.000 2.163 337 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 337 I C 2.345 178.358 176.117 -0.172 0.000 1.085 337 I CA 1.310 62.521 61.300 -0.148 0.000 1.347 337 I CB -0.333 37.598 38.000 -0.115 0.000 1.044 337 I HN -0.029 nan 8.210 nan 0.000 0.408 338 V N 0.125 119.897 119.914 -0.236 0.000 2.358 338 V HA -0.328 3.791 4.120 -0.000 0.000 0.246 338 V C 2.409 178.224 176.094 -0.465 0.000 1.047 338 V CA 2.190 64.350 62.300 -0.234 0.000 1.035 338 V CB -1.001 30.784 31.823 -0.064 0.000 0.658 338 V HN 0.511 nan 8.190 nan 0.000 0.452 339 H N 0.411 118.898 119.070 -0.971 0.000 2.289 339 H HA -0.289 4.267 4.556 -0.000 0.000 0.294 339 H C 2.263 177.429 175.328 -0.269 0.000 1.095 339 H CA 1.844 57.347 56.048 -0.907 0.000 1.256 339 H CB 0.022 29.426 29.762 -0.597 0.000 1.359 339 H HN 0.422 nan 8.280 nan 0.000 0.487 340 A N 0.134 122.929 122.820 -0.043 0.000 1.883 340 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 340 A C 2.685 180.231 177.584 -0.063 0.000 1.186 340 A CA 1.874 53.902 52.037 -0.015 0.000 0.624 340 A CB -0.888 18.006 19.000 -0.176 0.000 0.822 340 A HN 0.344 nan 8.150 nan 0.000 0.444 341 V N 1.031 120.898 119.914 -0.079 0.000 2.358 341 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 341 V C 2.901 179.049 176.094 0.090 0.000 1.047 341 V CA 2.262 64.540 62.300 -0.035 0.000 1.035 341 V CB -1.039 30.768 31.823 -0.026 0.000 0.658 341 V HN 0.815 nan 8.190 nan 0.000 0.452 342 S N -0.267 115.507 115.700 0.122 0.000 2.469 342 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 342 S C 1.521 176.356 174.600 0.392 0.000 0.998 342 S CA 1.328 59.677 58.200 0.249 0.000 0.957 342 S CB -0.447 62.904 63.200 0.252 0.000 0.764 342 S HN 0.596 nan 8.310 nan 0.000 0.514 343 M N 0.810 120.632 119.600 0.371 0.000 2.576 343 M HA 0.361 4.841 4.480 -0.000 0.000 0.322 343 M C 1.079 177.631 176.300 0.421 0.000 1.184 343 M CA 0.281 55.821 55.300 0.400 0.000 0.967 343 M CB 0.781 33.631 32.600 0.417 0.000 1.372 343 M HN 0.474 nan 8.290 nan 0.000 0.509 344 G N 0.767 109.725 108.800 0.263 0.000 2.149 344 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.235 344 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.235 344 G C 0.024 174.804 174.900 -0.200 0.000 1.018 344 G CA -0.091 45.096 45.100 0.144 0.000 0.728 344 G HN 0.645 nan 8.290 nan 0.000 0.508 345 G N -0.753 107.667 108.800 -0.634 0.000 2.481 345 G HA2 0.621 4.581 3.960 -0.000 0.000 0.315 345 G HA3 0.621 4.581 3.960 -0.000 0.000 0.315 345 G C -0.425 173.993 174.900 -0.803 0.000 1.231 345 G CA -0.733 43.383 45.100 -1.639 0.000 0.968 345 G HN 0.244 nan 8.290 nan 0.000 0.482 346 N N -0.446 117.917 118.700 -0.562 0.000 2.445 346 N HA 0.637 5.377 4.740 -0.000 0.000 0.264 346 N C -0.271 175.146 175.510 -0.154 0.000 1.227 346 N CA -0.313 52.596 53.050 -0.235 0.000 0.963 346 N CB 1.543 39.966 38.487 -0.107 0.000 1.188 346 N HN 0.482 nan 8.380 nan 0.000 0.491 347 M N 0.759 120.323 119.600 -0.061 0.000 2.327 347 M HA 0.502 4.982 4.480 -0.000 0.000 0.298 347 M C -2.011 174.276 176.300 -0.023 0.000 1.065 347 M CA -0.709 54.587 55.300 -0.007 0.000 0.916 347 M CB 1.634 34.208 32.600 -0.042 0.000 1.630 347 M HN 0.168 nan 8.290 nan 0.000 0.442 348 V N 5.224 125.159 119.914 0.036 0.000 2.444 348 V HA 0.628 4.748 4.120 -0.000 0.000 0.294 348 V C -0.814 175.333 176.094 0.088 0.000 1.022 348 V CA -0.888 61.408 62.300 -0.007 0.000 0.850 348 V CB 1.652 33.486 31.823 0.018 0.000 0.992 348 V HN 0.690 nan 8.190 nan 0.000 0.426 349 V N 4.195 124.129 119.914 0.033 0.000 2.407 349 V HA 0.336 4.456 4.120 -0.000 0.000 0.278 349 V C 0.239 176.318 176.094 -0.025 0.000 1.037 349 V CA -0.543 61.733 62.300 -0.040 0.000 0.900 349 V CB 1.494 33.253 31.823 -0.107 0.000 0.983 349 V HN 0.961 nan 8.190 nan 0.000 0.459 350 N N 3.462 122.111 118.700 -0.085 0.000 2.530 350 N HA 0.518 5.258 4.740 -0.000 0.000 0.277 350 N C -1.270 174.063 175.510 -0.295 0.000 1.168 350 N CA -0.079 53.008 53.050 0.062 0.000 0.979 350 N CB 0.651 39.186 38.487 0.081 0.000 1.141 350 N HN 0.400 nan 8.380 nan 0.000 0.459 351 F N 0.022 120.160 119.950 0.314 0.000 2.551 351 F HA 0.509 5.036 4.527 -0.000 0.000 0.316 351 F C 0.787 176.815 175.800 0.381 0.000 1.089 351 F CA -0.911 57.285 58.000 0.326 0.000 0.915 351 F CB 2.534 41.730 39.000 0.328 0.000 1.186 351 F HN 0.535 nan 8.300 nan 0.000 0.456 352 G N 3.128 112.242 108.800 0.523 0.000 3.378 352 G HA2 0.528 4.488 3.960 -0.000 0.000 0.332 352 G HA3 0.528 4.488 3.960 -0.000 0.000 0.332 352 G C -3.077 172.047 174.900 0.373 0.000 1.490 352 G CA -1.661 43.745 45.100 0.511 0.000 1.068 352 G HN 0.204 nan 8.290 nan 0.000 0.492 353 P HA -0.020 nan 4.420 nan 0.000 0.266 353 P C 0.410 177.574 177.300 -0.226 0.000 1.193 353 P CA 0.259 63.019 63.100 -0.566 0.000 0.770 353 P CB 0.670 31.555 31.700 -1.359 0.000 0.836 354 Q N 1.134 120.708 119.800 -0.377 0.000 2.492 354 Q HA 0.189 4.529 4.340 -0.000 0.000 0.238 354 Q C 1.607 177.572 176.000 -0.058 0.000 1.045 354 Q CA -0.008 55.506 55.803 -0.481 0.000 0.934 354 Q CB 0.196 28.632 28.738 -0.504 0.000 1.276 354 Q HN 0.466 nan 8.270 nan 0.000 0.521 355 A N 1.847 124.595 122.820 -0.119 0.000 1.948 355 A HA -0.244 4.075 4.320 -0.000 0.000 0.220 355 A C 1.453 178.967 177.584 -0.116 0.000 1.177 355 A CA 2.120 54.126 52.037 -0.051 0.000 0.636 355 A CB -0.603 18.325 19.000 -0.120 0.000 0.815 355 A HN 0.925 nan 8.150 nan 0.000 0.449 356 D N -1.920 118.411 120.400 -0.115 0.000 2.371 356 D HA 0.207 4.847 4.640 -0.000 0.000 0.221 356 D C 1.190 177.490 176.300 -0.000 0.000 0.986 356 D CA 1.170 55.116 54.000 -0.090 0.000 0.899 356 D CB -0.676 40.075 40.800 -0.081 0.000 0.902 356 D HN 0.956 nan 8.370 nan 0.000 0.530 357 G N -0.065 108.781 108.800 0.076 0.000 2.159 357 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.227 357 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.227 357 G C -0.277 174.684 174.900 0.102 0.000 0.986 357 G CA 0.156 45.355 45.100 0.165 0.000 0.651 357 G HN 0.624 nan 8.290 nan 0.000 0.523 358 D N -0.789 119.541 120.400 -0.116 0.000 2.392 358 D HA 0.708 5.348 4.640 -0.000 0.000 0.246 358 D C -0.258 175.777 176.300 -0.441 0.000 1.013 358 D CA -0.819 53.089 54.000 -0.153 0.000 0.993 358 D CB 0.783 41.568 40.800 -0.025 0.000 1.219 358 D HN -0.046 nan 8.370 nan 0.000 0.538 359 F N 1.052 120.870 119.950 -0.221 0.000 2.408 359 F HA 0.339 4.866 4.527 -0.000 0.000 0.344 359 F C 1.088 176.821 175.800 -0.112 0.000 1.112 359 F CA -0.980 56.895 58.000 -0.208 0.000 1.096 359 F CB 0.926 39.762 39.000 -0.273 0.000 1.129 359 F HN 0.174 nan 8.300 nan 0.000 0.486 360 R N 3.631 124.172 120.500 0.068 0.000 2.740 360 R HA 0.018 4.358 4.340 -0.000 0.000 0.263 360 R C -2.239 174.075 176.300 0.023 0.000 0.997 360 R CA -0.807 55.302 56.100 0.014 0.000 1.108 360 R CB -0.360 29.894 30.300 -0.077 0.000 0.969 360 R HN 0.329 nan 8.270 nan 0.000 0.431 361 P HA -0.192 nan 4.420 nan 0.000 0.216 361 P C 0.401 177.714 177.300 0.021 0.000 1.153 361 P CA 1.590 64.695 63.100 0.009 0.000 0.858 361 P CB 0.115 31.816 31.700 0.001 0.000 0.789 362 E N -0.470 119.727 120.200 -0.005 0.000 2.153 362 E HA -0.172 4.177 4.350 -0.000 0.000 0.194 362 E C 1.883 178.569 176.600 0.144 0.000 0.988 362 E CA 1.075 57.519 56.400 0.073 0.000 0.811 362 E CB -0.603 29.173 29.700 0.128 0.000 0.746 362 E HN 0.446 nan 8.360 nan 0.000 0.466 363 E N 0.532 120.818 120.200 0.144 0.000 2.076 363 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 363 E C 1.796 178.519 176.600 0.204 0.000 0.979 363 E CA 0.646 57.222 56.400 0.294 0.000 0.807 363 E CB 0.050 30.037 29.700 0.478 0.000 0.761 363 E HN 0.148 nan 8.360 nan 0.000 0.454 364 K N 0.904 121.349 120.400 0.075 0.000 2.032 364 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 364 K C 2.249 178.860 176.600 0.019 0.000 1.048 364 K CA 1.247 57.523 56.287 -0.018 0.000 0.927 364 K CB -0.216 32.268 32.500 -0.026 0.000 0.712 364 K HN 0.031 nan 8.250 nan 0.000 0.441 365 A N 1.490 124.337 122.820 0.046 0.000 1.892 365 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 365 A C 2.191 179.815 177.584 0.068 0.000 1.188 365 A CA 1.976 54.044 52.037 0.051 0.000 0.631 365 A CB -0.551 18.480 19.000 0.052 0.000 0.822 365 A HN 0.289 nan 8.150 nan 0.000 0.447 366 M N 0.346 120.004 119.600 0.098 0.000 2.082 366 M HA -0.139 4.340 4.480 -0.000 0.000 0.258 366 M C 2.209 178.579 176.300 0.117 0.000 1.071 366 M CA 2.143 57.504 55.300 0.102 0.000 1.103 366 M CB -0.859 31.810 32.600 0.115 0.000 1.307 366 M HN 0.400 nan 8.290 nan 0.000 0.409 367 A N -1.373 121.538 122.820 0.153 0.000 1.917 367 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 367 A C 2.231 179.842 177.584 0.046 0.000 1.182 367 A CA 2.542 54.637 52.037 0.097 0.000 0.633 367 A CB -1.514 17.448 19.000 -0.063 0.000 0.819 367 A HN 0.635 nan 8.150 nan 0.000 0.448 368 T N 0.031 114.603 114.554 0.031 0.000 2.777 368 T HA 0.040 4.390 4.350 -0.000 0.000 0.266 368 T C 2.222 176.960 174.700 0.064 0.000 1.040 368 T CA 1.525 63.643 62.100 0.029 0.000 1.141 368 T CB -0.406 68.472 68.868 0.017 0.000 0.868 368 T HN 0.605 nan 8.240 nan 0.000 0.444 369 A N 1.051 123.917 122.820 0.077 0.000 1.898 369 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 369 A C 2.275 179.948 177.584 0.148 0.000 1.181 369 A CA 1.017 53.116 52.037 0.103 0.000 0.620 369 A CB -0.723 18.328 19.000 0.085 0.000 0.819 369 A HN 0.500 nan 8.150 nan 0.000 0.442 370 I N -0.170 120.478 120.570 0.129 0.000 2.179 370 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 370 I C 2.761 179.001 176.117 0.205 0.000 1.088 370 I CA 1.169 62.567 61.300 0.164 0.000 1.357 370 I CB -0.795 37.274 38.000 0.114 0.000 1.051 370 I HN 0.394 nan 8.210 nan 0.000 0.409 371 G N 1.148 110.031 108.800 0.139 0.000 2.513 371 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 371 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 371 G C 1.725 176.695 174.900 0.118 0.000 1.160 371 G CA 0.965 46.134 45.100 0.114 0.000 0.767 371 G HN 0.350 nan 8.290 nan 0.000 0.571 372 K N -0.967 119.507 120.400 0.123 0.000 2.002 372 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 372 K C 2.188 178.865 176.600 0.128 0.000 1.048 372 K CA 1.272 57.618 56.287 0.098 0.000 0.930 372 K CB -0.330 32.233 32.500 0.106 0.000 0.714 372 K HN 0.451 nan 8.250 nan 0.000 0.438 373 W N 1.616 122.962 121.300 0.077 0.000 2.335 373 W HA -0.206 4.454 4.660 -0.000 0.000 0.311 373 W C 2.022 178.623 176.519 0.136 0.000 1.213 373 W CA 1.421 58.857 57.345 0.152 0.000 1.274 373 W CB 0.032 29.583 29.460 0.152 0.000 1.148 373 W HN -0.027 nan 8.180 nan 0.000 0.498 374 M N -0.044 119.753 119.600 0.328 0.000 2.175 374 M HA -0.181 4.299 4.480 -0.000 0.000 0.264 374 M C 1.818 178.129 176.300 0.018 0.000 1.063 374 M CA 1.865 57.267 55.300 0.171 0.000 1.119 374 M CB -2.078 30.659 32.600 0.228 0.000 1.377 374 M HN 0.185 nan 8.290 nan 0.000 0.415 375 N N 0.533 119.239 118.700 0.009 0.000 2.149 375 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 375 N C 1.801 177.202 175.510 -0.182 0.000 1.019 375 N CA 1.565 54.587 53.050 -0.046 0.000 0.857 375 N CB -0.040 38.422 38.487 -0.042 0.000 0.997 375 N HN 0.329 nan 8.380 nan 0.000 0.426 376 R N -1.742 118.552 120.500 -0.343 0.000 2.080 376 R HA 0.013 4.353 4.340 -0.000 0.000 0.222 376 R C 0.753 176.547 176.300 -0.843 0.000 1.107 376 R CA 1.069 56.775 56.100 -0.656 0.000 0.980 376 R CB -0.034 29.719 30.300 -0.912 0.000 0.879 376 R HN 0.321 nan 8.270 nan 0.000 0.439 377 Y N -1.161 118.737 120.300 -0.670 0.000 2.531 377 Y HA 0.356 4.906 4.550 -0.000 0.000 0.249 377 Y C 1.694 177.273 175.900 -0.534 0.000 1.168 377 Y CA -0.019 57.615 58.100 -0.777 0.000 1.226 377 Y CB 0.700 38.271 38.460 -1.482 0.000 1.177 377 Y HN 0.180 nan 8.280 nan 0.000 0.527 378 G N 0.582 109.235 108.800 -0.245 0.000 2.462 378 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 378 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 378 G C 1.705 176.498 174.900 -0.177 0.000 1.121 378 G CA 0.703 45.683 45.100 -0.200 0.000 0.758 378 G HN 0.308 nan 8.290 nan 0.000 0.559 379 K N 0.300 120.600 120.400 -0.165 0.000 2.281 379 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 379 K C 2.454 178.767 176.600 -0.477 0.000 1.046 379 K CA 0.839 57.007 56.287 -0.198 0.000 0.938 379 K CB -0.087 32.293 32.500 -0.201 0.000 0.737 379 K HN 0.322 nan 8.250 nan 0.000 0.458 380 A N 0.078 122.543 122.820 -0.592 0.000 2.251 380 A HA 0.091 4.411 4.320 -0.000 0.000 0.209 380 A C 1.553 179.034 177.584 -0.172 0.000 1.187 380 A CA 0.283 51.948 52.037 -0.620 0.000 0.823 380 A CB 0.374 19.104 19.000 -0.449 0.000 0.846 380 A HN 0.045 nan 8.150 nan 0.000 0.486 381 V N -2.061 117.733 119.914 -0.201 0.000 3.161 381 V HA 0.124 4.244 4.120 -0.000 0.000 0.221 381 V C 0.257 176.249 176.094 -0.171 0.000 1.296 381 V CA -0.111 62.072 62.300 -0.194 0.000 1.306 381 V CB -0.701 30.943 31.823 -0.298 0.000 1.171 381 V HN 0.414 nan 8.190 nan 0.000 0.513 382 Y N 0.985 121.298 120.300 0.021 0.000 2.610 382 Y HA 0.389 4.939 4.550 -0.000 0.000 0.332 382 Y C 1.277 177.197 175.900 0.033 0.000 1.201 382 Y CA 0.050 58.161 58.100 0.018 0.000 1.465 382 Y CB -0.379 38.085 38.460 0.007 0.000 1.283 382 Y HN 0.376 nan 8.280 nan 0.000 0.563 383 A N 0.443 123.382 122.820 0.199 0.000 2.790 383 A HA -0.274 4.046 4.320 -0.000 0.000 0.277 383 A C 0.321 177.981 177.584 0.126 0.000 1.435 383 A CA 0.808 52.925 52.037 0.133 0.000 0.877 383 A CB -2.172 16.900 19.000 0.120 0.000 1.007 383 A HN 0.673 nan 8.150 nan 0.000 0.613 384 C N -0.642 118.730 119.300 0.120 0.000 2.328 384 C HA 0.891 5.351 4.460 -0.000 0.000 0.378 384 C C 0.537 175.597 174.990 0.116 0.000 1.249 384 C CA -0.022 59.077 59.018 0.135 0.000 2.204 384 C CB 1.530 29.363 27.740 0.155 0.000 2.218 384 C HN 0.761 nan 8.230 nan 0.000 0.564 385 D N -2.184 118.300 120.400 0.139 0.000 2.692 385 D HA 0.189 4.828 4.640 -0.000 0.000 0.303 385 D C -1.451 174.975 176.300 0.210 0.000 1.278 385 D CA -0.452 53.643 54.000 0.159 0.000 0.852 385 D CB 0.745 41.636 40.800 0.153 0.000 1.375 385 D HN 0.458 nan 8.370 nan 0.000 0.453 386 Y N 1.165 121.532 120.300 0.112 0.000 2.895 386 Y HA 0.243 4.793 4.550 -0.000 0.000 0.334 386 Y C 0.791 176.757 175.900 0.110 0.000 1.261 386 Y CA 0.877 59.052 58.100 0.126 0.000 1.560 386 Y CB 0.667 39.201 38.460 0.123 0.000 1.253 386 Y HN 0.351 nan 8.280 nan 0.000 0.582 387 A N 4.278 126.855 122.820 -0.406 0.000 2.220 387 A HA 0.352 4.672 4.320 -0.000 0.000 0.211 387 A C 1.706 179.041 177.584 -0.415 0.000 1.176 387 A CA 0.499 52.311 52.037 -0.374 0.000 0.834 387 A CB -0.832 17.948 19.000 -0.366 0.000 0.868 387 A HN 1.798 nan 8.150 nan 0.000 0.488 388 G N -1.733 106.405 108.800 -1.104 0.000 2.136 388 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 388 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 388 G C -0.198 174.644 174.900 -0.096 0.000 0.989 388 G CA 0.285 45.060 45.100 -0.542 0.000 0.682 388 G HN 0.279 nan 8.290 nan 0.000 0.522 389 F N 0.823 120.500 119.950 -0.455 0.000 2.450 389 F HA 0.529 5.056 4.527 -0.000 0.000 0.332 389 F C 0.892 176.590 175.800 -0.170 0.000 1.093 389 F CA -1.730 56.038 58.000 -0.388 0.000 1.003 389 F CB 1.176 39.632 39.000 -0.907 0.000 1.151 389 F HN 0.082 nan 8.300 nan 0.000 0.474 390 E N 1.601 121.843 120.200 0.070 0.000 2.529 390 E HA -0.066 4.284 4.350 -0.000 0.000 0.259 390 E C -0.220 176.489 176.600 0.183 0.000 0.966 390 E CA -0.025 56.441 56.400 0.110 0.000 0.937 390 E CB 0.521 30.262 29.700 0.068 0.000 0.923 390 E HN 0.299 nan 8.360 nan 0.000 0.468 391 K N 3.305 123.774 120.400 0.115 0.000 2.484 391 K HA -0.080 4.240 4.320 -0.000 0.000 0.280 391 K C -0.520 175.996 176.600 -0.140 0.000 1.013 391 K CA 0.584 56.870 56.287 -0.003 0.000 1.029 391 K CB 0.494 32.954 32.500 -0.067 0.000 0.902 391 K HN 0.247 nan 8.250 nan 0.000 0.481 392 Q N 2.684 122.222 119.800 -0.438 0.000 2.359 392 Q HA 0.198 4.538 4.340 -0.000 0.000 0.275 392 Q C -0.094 175.375 176.000 -0.886 0.000 1.082 392 Q CA -0.662 54.753 55.803 -0.646 0.000 0.849 392 Q CB 1.491 29.751 28.738 -0.798 0.000 1.377 392 Q HN 0.634 nan 8.270 nan 0.000 0.452 393 D N 0.452 120.489 120.400 -0.605 0.000 2.269 393 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 393 D C 1.622 177.690 176.300 -0.386 0.000 0.963 393 D CA 0.803 54.560 54.000 -0.406 0.000 0.864 393 D CB 0.148 40.841 40.800 -0.178 0.000 0.936 393 D HN 0.641 nan 8.370 nan 0.000 0.505 394 W N 0.879 122.080 121.300 -0.164 0.000 2.595 394 W HA 0.257 4.917 4.660 -0.000 0.000 0.257 394 W C 0.712 177.098 176.519 -0.222 0.000 1.267 394 W CA 0.557 57.798 57.345 -0.173 0.000 1.300 394 W CB -0.192 29.172 29.460 -0.160 0.000 1.120 394 W HN -0.022 nan 8.180 nan 0.000 0.618 395 G N 0.255 108.757 108.800 -0.497 0.000 2.591 395 G HA2 0.249 4.208 3.960 -0.000 0.000 0.104 395 G HA3 0.249 4.208 3.960 -0.000 0.000 0.104 395 G C -2.056 172.279 174.900 -0.942 0.000 1.097 395 G CA -0.912 43.904 45.100 -0.473 0.000 1.076 395 G HN 0.097 nan 8.290 nan 0.000 0.485 396 Y N -0.412 119.848 120.300 -0.067 0.000 2.512 396 Y HA 0.733 5.283 4.550 -0.000 0.000 0.348 396 Y C -0.776 175.150 175.900 0.043 0.000 0.990 396 Y CA -0.865 57.195 58.100 -0.068 0.000 1.033 396 Y CB 1.928 40.416 38.460 0.047 0.000 1.259 396 Y HN 0.531 nan 8.280 nan 0.000 0.461 397 Y N 0.587 121.049 120.300 0.270 0.000 2.352 397 Y HA 0.599 5.149 4.550 -0.000 0.000 0.326 397 Y C 0.531 176.524 175.900 0.155 0.000 1.166 397 Y CA -0.745 57.460 58.100 0.176 0.000 1.182 397 Y CB 1.827 40.266 38.460 -0.036 0.000 1.216 397 Y HN 0.587 nan 8.280 nan 0.000 0.474 398 T N -0.067 114.677 114.554 0.316 0.000 2.906 398 T HA 0.585 4.935 4.350 -0.000 0.000 0.295 398 T C -1.023 173.778 174.700 0.168 0.000 1.075 398 T CA -1.271 60.977 62.100 0.247 0.000 1.005 398 T CB 2.055 71.090 68.868 0.277 0.000 1.136 398 T HN 0.702 nan 8.240 nan 0.000 0.498 399 R N 0.751 121.315 120.500 0.108 0.000 2.393 399 R HA 0.651 4.991 4.340 -0.000 0.000 0.310 399 R C 0.464 176.833 176.300 0.115 0.000 0.968 399 R CA -0.513 55.604 56.100 0.027 0.000 0.867 399 R CB 0.929 31.220 30.300 -0.016 0.000 1.124 399 R HN 0.966 nan 8.270 nan 0.000 0.450 400 G N 1.759 110.607 108.800 0.080 0.000 2.557 400 G HA2 0.113 4.073 3.960 -0.000 0.000 0.292 400 G HA3 0.113 4.073 3.960 -0.000 0.000 0.292 400 G C 0.060 175.013 174.900 0.088 0.000 1.237 400 G CA -0.565 44.639 45.100 0.173 0.000 0.978 400 G HN 0.668 nan 8.290 nan 0.000 0.498 401 K N -0.625 119.834 120.400 0.098 0.000 2.217 401 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 401 K C 1.102 177.729 176.600 0.046 0.000 1.051 401 K CA 0.858 57.187 56.287 0.070 0.000 0.952 401 K CB 0.026 32.570 32.500 0.072 0.000 0.736 401 K HN 0.397 nan 8.250 nan 0.000 0.453 402 N N 1.332 120.054 118.700 0.037 0.000 2.327 402 N HA -0.011 4.729 4.740 -0.000 0.000 0.231 402 N C -1.033 174.472 175.510 -0.008 0.000 1.130 402 N CA -0.015 53.045 53.050 0.017 0.000 0.845 402 N CB 0.591 39.089 38.487 0.019 0.000 1.073 402 N HN 0.010 nan 8.380 nan 0.000 0.496 403 D N 0.030 120.422 120.400 -0.014 0.000 3.012 403 D HA -0.166 4.474 4.640 -0.000 0.000 0.222 403 D C -0.663 175.574 176.300 -0.106 0.000 1.167 403 D CA 1.058 55.034 54.000 -0.040 0.000 0.854 403 D CB -1.256 39.535 40.800 -0.015 0.000 1.107 403 D HN 0.453 nan 8.370 nan 0.000 0.421 404 E N -0.370 119.729 120.200 -0.167 0.000 2.392 404 E HA 0.334 4.684 4.350 -0.000 0.000 0.264 404 E C 0.204 176.511 176.600 -0.488 0.000 1.024 404 E CA -0.117 56.070 56.400 -0.354 0.000 0.903 404 E CB 1.019 30.430 29.700 -0.482 0.000 0.963 404 E HN -0.034 nan 8.360 nan 0.000 0.432 405 V N 4.207 123.828 119.914 -0.489 0.000 2.357 405 V HA 0.214 4.334 4.120 -0.000 0.000 0.284 405 V C -1.049 174.805 176.094 -0.401 0.000 1.018 405 V CA -0.771 61.276 62.300 -0.422 0.000 0.841 405 V CB 0.039 31.609 31.823 -0.421 0.000 0.991 405 V HN 0.549 nan 8.190 nan 0.000 0.437 406 Y N 4.563 124.870 120.300 0.011 0.000 2.320 406 Y HA 0.585 5.134 4.550 -0.000 0.000 0.334 406 Y C 0.470 176.413 175.900 0.071 0.000 1.055 406 Y CA -0.862 57.261 58.100 0.037 0.000 1.143 406 Y CB 1.311 39.803 38.460 0.053 0.000 1.193 406 Y HN 0.506 nan 8.280 nan 0.000 0.477 407 M N 4.094 123.774 119.600 0.134 0.000 2.080 407 M HA 0.401 4.881 4.480 -0.000 0.000 0.350 407 M C -1.083 175.207 176.300 -0.016 0.000 1.173 407 M CA -0.630 54.651 55.300 -0.031 0.000 1.052 407 M CB 0.781 33.134 32.600 -0.413 0.000 1.577 407 M HN 0.260 nan 8.290 nan 0.000 0.455 408 V N 4.895 124.900 119.914 0.151 0.000 2.318 408 V HA 0.262 4.382 4.120 -0.000 0.000 0.271 408 V C 0.040 176.147 176.094 0.021 0.000 1.030 408 V CA -0.794 61.556 62.300 0.084 0.000 0.844 408 V CB 1.007 33.021 31.823 0.319 0.000 1.015 408 V HN 0.596 nan 8.190 nan 0.000 0.460 409 V N 5.860 125.496 119.914 -0.464 0.000 2.432 409 V HA 0.315 4.435 4.120 -0.000 0.000 0.271 409 V C 0.384 176.159 176.094 -0.531 0.000 1.046 409 V CA 0.321 62.318 62.300 -0.504 0.000 0.945 409 V CB 0.815 31.921 31.823 -1.196 0.000 0.992 409 V HN 0.798 nan 8.190 nan 0.000 0.471 410 F N 1.639 121.524 119.950 -0.108 0.000 2.637 410 F HA 0.310 4.837 4.527 -0.000 0.000 0.284 410 F C 1.084 176.847 175.800 -0.062 0.000 1.105 410 F CA -0.021 57.932 58.000 -0.078 0.000 1.356 410 F CB 0.575 39.548 39.000 -0.046 0.000 1.096 410 F HN 0.419 nan 8.300 nan 0.000 0.616 411 N N 1.356 120.121 118.700 0.107 0.000 2.518 411 N HA 0.160 4.899 4.740 -0.000 0.000 0.254 411 N C -0.959 174.565 175.510 0.022 0.000 0.979 411 N CA -0.266 52.812 53.050 0.048 0.000 0.930 411 N CB 1.540 40.042 38.487 0.025 0.000 1.152 411 N HN 0.054 nan 8.380 nan 0.000 0.505 412 Q N 3.238 123.017 119.800 -0.036 0.000 2.323 412 Q HA 0.280 4.620 4.340 -0.000 0.000 0.257 412 Q C -2.267 173.628 176.000 -0.175 0.000 1.022 412 Q CA -1.194 54.571 55.803 -0.064 0.000 0.919 412 Q CB 0.662 29.367 28.738 -0.056 0.000 1.220 412 Q HN 0.332 nan 8.270 nan 0.000 0.427 413 P HA -0.013 nan 4.420 nan 0.000 0.276 413 P C -0.495 176.728 177.300 -0.128 0.000 1.230 413 P CA 0.033 63.090 63.100 -0.071 0.000 0.776 413 P CB 0.579 32.309 31.700 0.050 0.000 0.888 414 Y N 1.009 121.338 120.300 0.049 0.000 2.274 414 Y HA -0.227 4.323 4.550 -0.000 0.000 0.290 414 Y C 2.786 178.707 175.900 0.034 0.000 1.145 414 Y CA 1.984 60.106 58.100 0.037 0.000 1.203 414 Y CB -1.170 37.309 38.460 0.030 0.000 0.984 414 Y HN 0.414 nan 8.280 nan 0.000 0.533 415 S N 0.021 115.820 115.700 0.166 0.000 2.440 415 S HA -0.292 4.178 4.470 -0.000 0.000 0.240 415 S C 0.942 175.588 174.600 0.076 0.000 1.014 415 S CA 1.307 59.572 58.200 0.108 0.000 0.980 415 S CB -0.587 62.669 63.200 0.093 0.000 0.775 415 S HN 0.651 nan 8.310 nan 0.000 0.499 416 E N -0.863 119.373 120.200 0.060 0.000 3.170 416 E HA -0.216 4.134 4.350 -0.000 0.000 0.284 416 E C -0.148 176.465 176.600 0.021 0.000 0.967 416 E CA 0.749 57.168 56.400 0.032 0.000 0.919 416 E CB -1.442 28.279 29.700 0.034 0.000 1.469 416 E HN 0.640 nan 8.360 nan 0.000 0.444 417 R N 0.245 120.763 120.500 0.031 0.000 2.534 417 R HA 0.559 4.899 4.340 -0.000 0.000 0.301 417 R C -0.612 175.697 176.300 0.015 0.000 0.961 417 R CA -0.595 55.520 56.100 0.026 0.000 0.871 417 R CB 1.308 31.639 30.300 0.052 0.000 1.170 417 R HN -0.044 nan 8.270 nan 0.000 0.446 418 L N 4.632 125.817 121.223 -0.064 0.000 2.265 418 L HA 0.467 4.807 4.340 -0.000 0.000 0.289 418 L C -0.080 176.807 176.870 0.029 0.000 1.033 418 L CA -0.494 54.225 54.840 -0.201 0.000 0.814 418 L CB 1.066 42.724 42.059 -0.669 0.000 1.203 418 L HN 0.460 nan 8.230 nan 0.000 0.423 419 I N 4.003 124.768 120.570 0.326 0.000 2.471 419 I HA 0.139 4.308 4.170 -0.000 0.000 0.286 419 I C -0.281 176.162 176.117 0.544 0.000 1.079 419 I CA -0.182 61.340 61.300 0.371 0.000 1.398 419 I CB 1.126 39.315 38.000 0.314 0.000 1.403 419 I HN 0.268 nan 8.210 nan 0.000 0.530 420 V N 6.177 126.355 119.914 0.439 0.000 2.380 420 V HA 0.346 4.466 4.120 -0.000 0.000 0.286 420 V C 0.343 176.695 176.094 0.430 0.000 1.015 420 V CA -0.775 61.858 62.300 0.555 0.000 0.834 420 V CB 1.201 33.331 31.823 0.511 0.000 1.009 420 V HN 0.786 nan 8.190 nan 0.000 0.428 421 K N 1.909 122.514 120.400 0.342 0.000 2.253 421 K HA 0.690 5.009 4.320 -0.000 0.000 0.277 421 K C 0.314 176.918 176.600 0.006 0.000 1.053 421 K CA -0.314 56.069 56.287 0.160 0.000 0.892 421 K CB 0.835 33.393 32.500 0.098 0.000 1.102 421 K HN 0.838 nan 8.250 nan 0.000 0.469 422 T N 1.166 115.679 114.554 -0.069 0.000 2.913 422 T HA 0.598 4.948 4.350 -0.000 0.000 0.287 422 T C -2.240 172.215 174.700 -0.409 0.000 1.008 422 T CA -1.788 60.050 62.100 -0.437 0.000 1.067 422 T CB 1.008 69.762 68.868 -0.190 0.000 0.996 422 T HN 0.396 nan 8.240 nan 0.000 0.513 423 P HA 0.337 nan 4.420 nan 0.000 0.271 423 P C 0.042 177.227 177.300 -0.191 0.000 1.233 423 P CA -0.395 62.512 63.100 -0.322 0.000 0.789 423 P CB -0.020 31.482 31.700 -0.330 0.000 0.951 424 K N 0.503 120.833 120.400 -0.116 0.000 2.414 424 K HA 0.384 4.704 4.320 -0.000 0.000 0.272 424 K C 1.470 178.033 176.600 -0.061 0.000 0.993 424 K CA 0.256 56.500 56.287 -0.072 0.000 0.964 424 K CB -1.441 31.030 32.500 -0.047 0.000 0.925 424 K HN 0.931 nan 8.250 nan 0.000 0.487 425 G N -0.171 108.606 108.800 -0.038 0.000 2.328 425 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.256 425 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.256 425 G C 0.311 175.201 174.900 -0.017 0.000 1.014 425 G CA 0.444 45.531 45.100 -0.022 0.000 0.620 425 G HN 0.788 nan 8.290 nan 0.000 0.530 426 I N 2.705 123.250 120.570 -0.041 0.000 2.331 426 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 426 I C 0.861 176.996 176.117 0.030 0.000 0.998 426 I CA 0.272 61.553 61.300 -0.032 0.000 1.267 426 I CB 0.995 38.924 38.000 -0.118 0.000 1.386 426 I HN 0.321 nan 8.210 nan 0.000 0.476 427 T N 3.108 117.700 114.554 0.063 0.000 2.940 427 T HA 0.641 4.991 4.350 -0.000 0.000 0.288 427 T C -0.297 174.400 174.700 -0.005 0.000 1.033 427 T CA -0.738 61.435 62.100 0.122 0.000 1.033 427 T CB 2.209 71.157 68.868 0.133 0.000 1.079 427 T HN 0.171 nan 8.240 nan 0.000 0.496 428 V N 2.628 122.402 119.914 -0.235 0.000 2.385 428 V HA 0.271 4.391 4.120 -0.000 0.000 0.269 428 V C 0.991 176.946 176.094 -0.232 0.000 1.043 428 V CA -0.223 61.865 62.300 -0.354 0.000 0.906 428 V CB 0.705 32.053 31.823 -0.790 0.000 0.995 428 V HN 1.047 nan 8.190 nan 0.000 0.467 429 E N 3.050 123.181 120.200 -0.115 0.000 2.251 429 E HA 0.144 4.494 4.350 -0.000 0.000 0.194 429 E C 0.530 177.095 176.600 -0.059 0.000 0.964 429 E CA 0.293 56.656 56.400 -0.061 0.000 0.868 429 E CB 0.747 30.429 29.700 -0.030 0.000 0.828 429 E HN 0.585 nan 8.360 nan 0.000 0.481 430 K N -0.192 120.164 120.400 -0.073 0.000 2.546 430 K HA 0.555 4.875 4.320 -0.000 0.000 0.264 430 K C -2.048 174.514 176.600 -0.064 0.000 0.937 430 K CA -0.523 55.731 56.287 -0.055 0.000 0.833 430 K CB 2.139 34.617 32.500 -0.036 0.000 1.378 430 K HN -0.017 nan 8.250 nan 0.000 0.432 431 A N 1.863 124.653 122.820 -0.050 0.000 2.356 431 A HA 0.718 5.038 4.320 -0.000 0.000 0.310 431 A C -1.230 176.340 177.584 -0.024 0.000 1.075 431 A CA -0.559 51.452 52.037 -0.043 0.000 0.746 431 A CB 1.702 20.672 19.000 -0.050 0.000 1.221 431 A HN 0.560 nan 8.150 nan 0.000 0.443 432 T N 2.235 116.784 114.554 -0.010 0.000 2.886 432 T HA 0.443 4.793 4.350 -0.000 0.000 0.292 432 T C -0.714 174.000 174.700 0.023 0.000 1.012 432 T CA -0.403 61.699 62.100 0.003 0.000 0.982 432 T CB 1.290 70.164 68.868 0.009 0.000 1.018 432 T HN 0.626 nan 8.240 nan 0.000 0.451 433 L N 4.264 125.495 121.223 0.015 0.000 2.361 433 L HA 0.302 4.642 4.340 -0.000 0.000 0.278 433 L C 1.200 178.094 176.870 0.040 0.000 1.113 433 L CA -0.211 54.648 54.840 0.032 0.000 0.849 433 L CB 0.248 42.302 42.059 -0.008 0.000 1.155 433 L HN 0.698 nan 8.230 nan 0.000 0.452 434 L N 3.940 125.211 121.223 0.081 0.000 2.013 434 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 434 L C 2.347 179.209 176.870 -0.014 0.000 1.073 434 L CA 2.617 57.492 54.840 0.059 0.000 0.753 434 L CB -0.668 41.444 42.059 0.087 0.000 0.890 434 L HN 0.962 nan 8.230 nan 0.000 0.432 435 T N -4.932 109.600 114.554 -0.037 0.000 2.867 435 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 435 T C 1.538 176.190 174.700 -0.080 0.000 1.057 435 T CA 1.582 63.612 62.100 -0.117 0.000 1.136 435 T CB -0.947 67.817 68.868 -0.173 0.000 0.874 435 T HN 0.582 nan 8.240 nan 0.000 0.466 436 T N -3.227 111.298 114.554 -0.049 0.000 2.985 436 T HA 0.499 4.848 4.350 -0.000 0.000 0.254 436 T C 1.921 176.602 174.700 -0.032 0.000 1.021 436 T CA 0.623 62.696 62.100 -0.045 0.000 0.957 436 T CB -0.180 68.661 68.868 -0.045 0.000 1.047 436 T HN 0.856 nan 8.240 nan 0.000 0.511 437 G N 2.614 111.401 108.800 -0.021 0.000 2.175 437 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.265 437 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.265 437 G C -0.082 174.810 174.900 -0.014 0.000 0.979 437 G CA 0.541 45.634 45.100 -0.012 0.000 0.663 437 G HN 1.107 nan 8.290 nan 0.000 0.533 438 E N 0.699 120.887 120.200 -0.019 0.000 2.373 438 E HA 0.387 4.737 4.350 -0.000 0.000 0.267 438 E C -0.287 176.302 176.600 -0.019 0.000 1.032 438 E CA -0.328 56.059 56.400 -0.022 0.000 0.889 438 E CB 0.753 30.435 29.700 -0.030 0.000 0.984 438 E HN 0.165 nan 8.360 nan 0.000 0.425 439 D N 2.930 123.319 120.400 -0.017 0.000 2.389 439 D HA 0.131 4.771 4.640 -0.000 0.000 0.247 439 D C -0.609 175.680 176.300 -0.019 0.000 1.128 439 D CA -0.132 53.858 54.000 -0.016 0.000 0.884 439 D CB 0.565 41.357 40.800 -0.013 0.000 1.194 439 D HN 0.341 nan 8.370 nan 0.000 0.441 440 I N 2.845 123.403 120.570 -0.019 0.000 2.474 440 I HA 0.157 4.327 4.170 -0.000 0.000 0.294 440 I C 0.342 176.450 176.117 -0.016 0.000 1.005 440 I CA -0.670 60.617 61.300 -0.022 0.000 1.113 440 I CB 1.624 39.608 38.000 -0.026 0.000 1.289 440 I HN 0.306 nan 8.210 nan 0.000 0.436 441 T N 5.414 119.962 114.554 -0.010 0.000 2.853 441 T HA 0.273 4.623 4.350 -0.000 0.000 0.298 441 T C 0.190 174.896 174.700 0.011 0.000 0.978 441 T CA -0.087 62.015 62.100 0.003 0.000 1.152 441 T CB 0.615 69.488 68.868 0.008 0.000 0.914 441 T HN 0.274 nan 8.240 nan 0.000 0.539 442 V N 4.631 124.561 119.914 0.025 0.000 2.495 442 V HA 0.513 4.633 4.120 -0.000 0.000 0.298 442 V C -0.192 175.973 176.094 0.118 0.000 1.031 442 V CA -0.715 61.619 62.300 0.056 0.000 0.871 442 V CB 1.964 33.787 31.823 -0.000 0.000 0.988 442 V HN 0.671 nan 8.190 nan 0.000 0.432 443 V N 3.739 123.754 119.914 0.167 0.000 2.483 443 V HA 0.353 4.473 4.120 -0.000 0.000 0.297 443 V C 0.042 176.243 176.094 0.178 0.000 1.027 443 V CA -0.798 61.591 62.300 0.148 0.000 0.855 443 V CB 1.897 33.768 31.823 0.081 0.000 0.995 443 V HN 0.900 nan 8.190 nan 0.000 0.424 444 E N 2.257 122.529 120.200 0.119 0.000 2.415 444 E HA 0.079 4.428 4.350 -0.000 0.000 0.260 444 E C 0.755 177.297 176.600 -0.096 0.000 1.016 444 E CA 0.483 56.813 56.400 -0.116 0.000 0.924 444 E CB 1.100 30.727 29.700 -0.120 0.000 0.961 444 E HN 0.927 nan 8.360 nan 0.000 0.459 445 T N -0.405 114.067 114.554 -0.137 0.000 3.042 445 T HA 0.052 4.402 4.350 -0.000 0.000 0.245 445 T C 0.996 175.648 174.700 -0.081 0.000 1.029 445 T CA 0.254 62.315 62.100 -0.065 0.000 1.120 445 T CB 0.699 69.556 68.868 -0.019 0.000 0.917 445 T HN 0.407 nan 8.240 nan 0.000 0.467 446 T N -0.071 114.404 114.554 -0.131 0.000 2.649 446 T HA 0.498 4.848 4.350 -0.000 0.000 0.305 446 T C -1.863 172.742 174.700 -0.158 0.000 1.409 446 T CA -0.837 61.197 62.100 -0.109 0.000 1.021 446 T CB 1.329 70.159 68.868 -0.063 0.000 1.726 446 T HN 0.120 nan 8.240 nan 0.000 0.475 447 R N 1.682 122.115 120.500 -0.112 0.000 2.449 447 R HA 0.354 4.694 4.340 -0.000 0.000 0.296 447 R C 0.529 176.756 176.300 -0.122 0.000 1.047 447 R CA 1.239 57.271 56.100 -0.114 0.000 1.018 447 R CB -1.577 28.682 30.300 -0.068 0.000 0.962 447 R HN 0.829 nan 8.270 nan 0.000 0.428 448 N N 1.162 119.772 118.700 -0.150 0.000 2.776 448 N HA -0.254 4.486 4.740 -0.000 0.000 0.250 448 N C -0.991 174.464 175.510 -0.092 0.000 1.112 448 N CA 1.209 54.205 53.050 -0.090 0.000 0.733 448 N CB -0.630 37.821 38.487 -0.060 0.000 1.097 448 N HN 0.726 nan 8.380 nan 0.000 0.558 449 E N -0.279 119.758 120.200 -0.271 0.000 2.331 449 E HA 0.517 4.866 4.350 -0.000 0.000 0.275 449 E C -1.504 174.876 176.600 -0.368 0.000 0.895 449 E CA -0.646 55.665 56.400 -0.148 0.000 0.753 449 E CB 1.344 31.008 29.700 -0.060 0.000 1.216 449 E HN 0.151 nan 8.360 nan 0.000 0.434 450 Y N 1.000 121.349 120.300 0.082 0.000 2.581 450 Y HA 0.419 4.969 4.550 -0.000 0.000 0.345 450 Y C -0.227 175.722 175.900 0.082 0.000 1.036 450 Y CA -1.161 56.983 58.100 0.074 0.000 1.042 450 Y CB 1.922 40.430 38.460 0.081 0.000 1.289 450 Y HN 0.378 nan 8.280 nan 0.000 0.471 451 N N 0.935 119.767 118.700 0.221 0.000 2.444 451 N HA 0.419 5.159 4.740 -0.000 0.000 0.262 451 N C -1.401 174.174 175.510 0.107 0.000 0.974 451 N CA -0.360 52.773 53.050 0.139 0.000 0.933 451 N CB 1.899 40.441 38.487 0.092 0.000 1.137 451 N HN 0.302 nan 8.380 nan 0.000 0.498 452 V N 1.844 121.787 119.914 0.048 0.000 2.432 452 V HA 0.249 4.369 4.120 -0.000 0.000 0.275 452 V C 0.644 176.714 176.094 -0.042 0.000 1.043 452 V CA -0.536 61.754 62.300 -0.016 0.000 0.925 452 V CB 1.189 32.961 31.823 -0.085 0.000 0.985 452 V HN 0.565 nan 8.190 nan 0.000 0.466 453 S N 3.470 119.157 115.700 -0.022 0.000 2.572 453 S HA 0.290 4.760 4.470 -0.000 0.000 0.279 453 S C 0.212 174.790 174.600 -0.035 0.000 1.341 453 S CA -0.545 57.643 58.200 -0.020 0.000 1.043 453 S CB 1.335 64.529 63.200 -0.011 0.000 0.887 453 S HN 0.813 nan 8.310 nan 0.000 0.516 454 V N 1.334 121.232 119.914 -0.027 0.000 3.096 454 V HA 0.370 4.490 4.120 -0.000 0.000 0.306 454 V C -2.474 173.578 176.094 -0.070 0.000 1.088 454 V CA -1.868 60.418 62.300 -0.023 0.000 1.129 454 V CB -0.742 31.078 31.823 -0.004 0.000 1.014 454 V HN 0.580 nan 8.190 nan 0.000 0.486 455 P HA 0.165 nan 4.420 nan 0.000 0.270 455 P C 0.668 177.899 177.300 -0.115 0.000 1.223 455 P CA -0.336 62.675 63.100 -0.149 0.000 0.785 455 P CB 0.470 32.018 31.700 -0.252 0.000 0.923 456 K N 2.221 122.571 120.400 -0.083 0.000 2.059 456 K HA -0.183 4.136 4.320 -0.000 0.000 0.212 456 K C -0.109 176.450 176.600 -0.068 0.000 1.050 456 K CA 1.602 57.853 56.287 -0.061 0.000 0.927 456 K CB -0.119 32.353 32.500 -0.047 0.000 0.714 456 K HN 0.320 nan 8.250 nan 0.000 0.447 457 K N 1.794 122.140 120.400 -0.090 0.000 2.235 457 K HA 0.143 4.463 4.320 -0.000 0.000 0.266 457 K C -0.875 175.641 176.600 -0.140 0.000 0.980 457 K CA -0.892 55.342 56.287 -0.090 0.000 0.849 457 K CB 1.355 33.811 32.500 -0.074 0.000 1.098 457 K HN 0.082 nan 8.250 nan 0.000 0.445 458 N N 3.753 122.383 118.700 -0.116 0.000 2.411 458 N HA -0.011 4.729 4.740 -0.000 0.000 0.265 458 N C -1.764 173.655 175.510 -0.152 0.000 1.266 458 N CA -1.097 51.867 53.050 -0.144 0.000 0.889 458 N CB 0.851 39.298 38.487 -0.066 0.000 1.069 458 N HN 0.337 nan 8.380 nan 0.000 0.476 459 P HA 0.092 nan 4.420 nan 0.000 0.230 459 P C 0.554 177.845 177.300 -0.014 0.000 1.158 459 P CA 0.739 63.749 63.100 -0.151 0.000 0.769 459 P CB 0.050 31.601 31.700 -0.249 0.000 0.807 460 G N -0.057 108.745 108.800 0.003 0.000 2.155 460 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 460 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 460 G C -0.091 174.861 174.900 0.086 0.000 0.983 460 G CA 0.621 45.748 45.100 0.044 0.000 0.676 460 G HN 0.539 nan 8.290 nan 0.000 0.528 461 E N -1.722 118.554 120.200 0.127 0.000 2.437 461 E HA 0.589 4.939 4.350 -0.000 0.000 0.280 461 E C -3.329 173.340 176.600 0.115 0.000 1.044 461 E CA -2.534 53.955 56.400 0.148 0.000 0.826 461 E CB 0.711 30.559 29.700 0.246 0.000 1.358 461 E HN 0.027 nan 8.360 nan 0.000 0.459 462 P HA 0.048 nan 4.420 nan 0.000 0.265 462 P C -1.394 175.719 177.300 -0.311 0.000 1.193 462 P CA 0.438 63.289 63.100 -0.416 0.000 0.765 462 P CB -0.138 30.940 31.700 -1.036 0.000 0.823 463 Y N 0.320 120.322 120.300 -0.496 0.000 2.669 463 Y HA 0.796 5.346 4.550 -0.000 0.000 0.335 463 Y C -1.406 174.250 175.900 -0.406 0.000 1.116 463 Y CA -1.575 56.154 58.100 -0.620 0.000 1.081 463 Y CB 0.878 39.195 38.460 -0.239 0.000 1.297 463 Y HN 0.022 nan 8.280 nan 0.000 0.484 464 V N 3.117 123.010 119.914 -0.036 0.000 2.487 464 V HA 0.436 4.555 4.120 -0.000 0.000 0.298 464 V C -0.442 175.750 176.094 0.164 0.000 1.028 464 V CA -0.765 61.558 62.300 0.038 0.000 0.860 464 V CB 1.383 33.253 31.823 0.079 0.000 0.991 464 V HN 0.684 nan 8.190 nan 0.000 0.427 465 I N 4.084 124.707 120.570 0.089 0.000 2.377 465 I HA 0.458 4.627 4.170 -0.000 0.000 0.293 465 I C -0.034 176.143 176.117 0.099 0.000 0.987 465 I CA -0.402 60.945 61.300 0.080 0.000 1.185 465 I CB 1.823 39.823 38.000 0.000 0.000 1.341 465 I HN 0.673 nan 8.210 nan 0.000 0.455 466 Q N 7.116 126.981 119.800 0.109 0.000 2.314 466 Q HA 0.547 4.887 4.340 -0.000 0.000 0.259 466 Q C -1.689 174.284 176.000 -0.045 0.000 0.951 466 Q CA -0.648 55.191 55.803 0.059 0.000 0.909 466 Q CB 1.316 30.133 28.738 0.132 0.000 1.236 466 Q HN 0.610 nan 8.270 nan 0.000 0.444 467 L N 3.635 124.793 121.223 -0.109 0.000 2.307 467 L HA 0.459 4.799 4.340 -0.000 0.000 0.282 467 L C 0.022 176.822 176.870 -0.118 0.000 1.051 467 L CA -0.710 54.069 54.840 -0.101 0.000 0.804 467 L CB 1.205 43.211 42.059 -0.088 0.000 1.197 467 L HN 0.576 nan 8.230 nan 0.000 0.431 468 K N 3.281 123.630 120.400 -0.085 0.000 2.316 468 K HA 0.390 4.710 4.320 -0.000 0.000 0.289 468 K C -0.542 176.022 176.600 -0.060 0.000 1.070 468 K CA -0.444 55.801 56.287 -0.070 0.000 0.928 468 K CB 0.895 33.366 32.500 -0.049 0.000 1.039 468 K HN 0.503 nan 8.250 nan 0.000 0.480 469 V N 1.496 121.384 119.914 -0.043 0.000 2.994 469 V HA 0.679 4.799 4.120 -0.000 0.000 0.318 469 V C -0.753 175.342 176.094 0.002 0.000 1.085 469 V CA -1.022 61.275 62.300 -0.004 0.000 0.998 469 V CB 1.758 33.623 31.823 0.070 0.000 1.063 469 V HN 0.875 nan 8.190 nan 0.000 0.447 470 R N 1.702 122.210 120.500 0.013 0.000 2.574 470 R HA 0.773 5.113 4.340 -0.000 0.000 0.288 470 R C -0.858 175.453 176.300 0.019 0.000 1.004 470 R CA -0.234 55.874 56.100 0.013 0.000 0.895 470 R CB 2.032 32.338 30.300 0.010 0.000 1.191 470 R HN 1.227 nan 8.270 nan 0.000 0.444 471 A N 2.819 125.648 122.820 0.016 0.000 2.305 471 A HA 0.739 5.059 4.320 -0.000 0.000 0.322 471 A C -0.473 177.117 177.584 0.010 0.000 1.187 471 A CA -0.439 51.605 52.037 0.012 0.000 0.825 471 A CB 1.322 20.330 19.000 0.013 0.000 1.164 471 A HN 0.834 nan 8.150 nan 0.000 0.498 472 A N 2.321 125.146 122.820 0.007 0.000 2.264 472 A HA 0.803 5.123 4.320 -0.000 0.000 0.304 472 A C 0.331 177.918 177.584 0.006 0.000 1.100 472 A CA 0.270 52.312 52.037 0.008 0.000 0.839 472 A CB 0.317 19.321 19.000 0.007 0.000 1.121 472 A HN 2.047 nan 8.150 nan 0.000 0.496 473 K N 0.000 120.404 120.400 0.007 0.000 2.780 473 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 473 K CA 0.000 56.291 56.287 0.007 0.000 0.838 473 K CB 0.000 32.504 32.500 0.006 0.000 1.064 473 K HN 0.000 nan 8.250 nan 0.000 0.543