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 2wvv_1_C 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 SGYERRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRAXXX XXXXYRDALT 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 0.000 176.603 176.600 0.005 0.000 1.382 35 E CA 0.000 56.405 56.400 0.008 0.000 0.976 35 E CB 0.000 29.704 29.700 0.007 0.000 0.812 36 I N 5.137 125.711 120.570 0.006 0.000 2.325 36 I HA 0.361 4.533 4.170 0.003 0.000 0.291 36 I C -2.066 174.049 176.117 -0.004 0.000 1.019 36 I CA -2.073 59.230 61.300 0.004 0.000 1.302 36 I CB 1.154 39.161 38.000 0.011 0.000 1.401 36 I HN 0.354 nan 8.210 nan 0.000 0.485 37 P HA 0.299 nan 4.420 nan 0.000 0.271 37 P C -1.009 176.268 177.300 -0.038 0.000 1.226 37 P CA 0.012 63.097 63.100 -0.026 0.000 0.765 37 P CB 0.524 32.208 31.700 -0.027 0.000 0.835 38 L N 3.520 124.709 121.223 -0.058 0.000 2.401 38 L HA 0.392 4.734 4.340 0.003 0.000 0.266 38 L C 1.101 177.865 176.870 -0.177 0.000 0.991 38 L CA -0.614 54.175 54.840 -0.085 0.000 0.818 38 L CB 2.528 44.563 42.059 -0.040 0.000 1.321 38 L HN 0.240 nan 8.230 nan 0.000 0.413 39 K N 1.208 121.393 120.400 -0.357 0.000 2.334 39 K HA 0.114 4.435 4.320 0.003 0.000 0.195 39 K C -0.021 176.178 176.600 -0.667 0.000 1.045 39 K CA 0.838 56.744 56.287 -0.635 0.000 1.004 39 K CB 0.428 32.320 32.500 -1.013 0.000 0.837 39 K HN 0.416 nan 8.250 nan 0.000 0.510 40 Y N -0.539 119.772 120.300 0.018 0.000 2.716 40 Y HA 0.354 4.906 4.550 0.003 0.000 0.260 40 Y C 0.812 176.693 175.900 -0.031 0.000 1.141 40 Y CA -1.027 57.074 58.100 0.002 0.000 1.168 40 Y CB 0.399 38.881 38.460 0.037 0.000 1.189 40 Y HN -0.074 nan 8.280 nan 0.000 0.549 41 G N 0.415 109.237 108.800 0.035 0.000 2.574 41 G HA2 0.553 4.515 3.960 0.003 0.000 0.248 41 G HA3 0.553 4.515 3.960 0.003 0.000 0.248 41 G C -0.083 174.802 174.900 -0.025 0.000 1.422 41 G CA -0.377 44.726 45.100 0.005 0.000 1.051 41 G HN 0.343 nan 8.290 nan 0.000 0.560 42 A N -1.389 121.408 122.820 -0.037 0.000 2.555 42 A HA 0.431 4.753 4.320 0.003 0.000 0.233 42 A C 1.430 178.987 177.584 -0.045 0.000 1.060 42 A CA 1.164 53.168 52.037 -0.055 0.000 0.759 42 A CB 0.054 19.027 19.000 -0.045 0.000 0.995 42 A HN 1.227 nan 8.150 nan 0.000 0.506 43 T N -0.872 113.649 114.554 -0.055 0.000 3.058 43 T HA 0.117 4.469 4.350 0.003 0.000 0.247 43 T C 0.578 175.259 174.700 -0.030 0.000 0.987 43 T CA -0.016 62.058 62.100 -0.044 0.000 1.062 43 T CB -0.231 68.602 68.868 -0.058 0.000 1.048 43 T HN 0.530 nan 8.240 nan 0.000 0.468 44 N N 2.227 120.908 118.700 -0.032 0.000 2.520 44 N HA 0.226 4.968 4.740 0.003 0.000 0.273 44 N C 0.822 176.340 175.510 0.013 0.000 1.155 44 N CA 0.004 53.049 53.050 -0.008 0.000 0.967 44 N CB 2.069 40.554 38.487 -0.004 0.000 1.092 44 N HN 0.554 nan 8.380 nan 0.000 0.457 45 E N 1.511 121.728 120.200 0.028 0.000 2.014 45 E HA 0.035 4.387 4.350 0.003 0.000 0.190 45 E C 0.913 177.559 176.600 0.077 0.000 0.980 45 E CA 0.629 57.057 56.400 0.046 0.000 0.807 45 E CB 0.033 29.758 29.700 0.041 0.000 0.770 45 E HN 0.654 nan 8.360 nan 0.000 0.451 46 G N -0.045 108.805 108.800 0.083 0.000 3.008 46 G HA2 0.322 4.284 3.960 0.003 0.000 0.181 46 G HA3 0.322 4.284 3.960 0.003 0.000 0.181 46 G C -0.975 174.002 174.900 0.128 0.000 1.309 46 G CA -0.678 44.494 45.100 0.120 0.000 1.009 46 G HN 0.039 nan 8.290 nan 0.000 0.584 47 K N 0.777 121.265 120.400 0.148 0.000 2.401 47 K HA 0.189 4.510 4.320 0.003 0.000 0.278 47 K C 0.282 176.939 176.600 0.094 0.000 1.018 47 K CA 0.116 56.489 56.287 0.144 0.000 0.981 47 K CB 0.878 33.474 32.500 0.160 0.000 0.933 47 K HN 0.240 nan 8.250 nan 0.000 0.477 48 R N 1.934 122.477 120.500 0.071 0.000 2.623 48 R HA -0.054 4.288 4.340 0.003 0.000 0.271 48 R C 0.639 176.969 176.300 0.050 0.000 1.043 48 R CA 0.373 56.498 56.100 0.042 0.000 1.083 48 R CB 0.454 30.761 30.300 0.013 0.000 0.974 48 R HN 0.538 nan 8.270 nan 0.000 0.436 49 Q N 1.542 121.367 119.800 0.043 0.000 2.118 49 Q HA 0.025 4.367 4.340 0.003 0.000 0.219 49 Q C -0.553 175.469 176.000 0.036 0.000 0.794 49 Q CA 0.027 55.858 55.803 0.047 0.000 1.035 49 Q CB 0.650 29.419 28.738 0.052 0.000 1.177 49 Q HN 0.728 nan 8.270 nan 0.000 0.478 50 D N 0.350 120.766 120.400 0.026 0.000 2.378 50 D HA -0.001 4.641 4.640 0.003 0.000 0.238 50 D C -1.832 174.483 176.300 0.025 0.000 1.180 50 D CA -1.211 52.801 54.000 0.020 0.000 0.895 50 D CB 1.320 42.126 40.800 0.010 0.000 1.192 50 D HN -0.200 nan 8.370 nan 0.000 0.438 51 P HA -0.177 nan 4.420 nan 0.000 0.216 51 P C 1.372 178.689 177.300 0.030 0.000 1.153 51 P CA 2.410 65.525 63.100 0.026 0.000 0.858 51 P CB -0.052 31.660 31.700 0.020 0.000 0.789 52 A N -1.273 121.560 122.820 0.022 0.000 1.902 52 A HA -0.212 4.109 4.320 0.003 0.000 0.217 52 A C 2.241 179.851 177.584 0.043 0.000 1.181 52 A CA 2.128 54.180 52.037 0.025 0.000 0.623 52 A CB -1.397 17.608 19.000 0.009 0.000 0.818 52 A HN 0.122 nan 8.150 nan 0.000 0.443 53 M N -0.347 119.267 119.600 0.024 0.000 2.254 53 M HA -0.107 4.374 4.480 0.003 0.000 0.265 53 M C 2.091 178.444 176.300 0.087 0.000 1.066 53 M CA 1.574 56.888 55.300 0.024 0.000 1.123 53 M CB -0.409 32.181 32.600 -0.016 0.000 1.388 53 M HN 0.514 nan 8.290 nan 0.000 0.425 54 Q N -0.691 119.151 119.800 0.070 0.000 2.170 54 Q HA -0.220 4.121 4.340 0.003 0.000 0.203 54 Q C 1.994 178.041 176.000 0.079 0.000 0.976 54 Q CA 1.406 57.255 55.803 0.077 0.000 0.858 54 Q CB -0.208 28.565 28.738 0.060 0.000 0.907 54 Q HN 0.312 nan 8.270 nan 0.000 0.433 55 K N 0.981 121.422 120.400 0.069 0.000 2.025 55 K HA -0.151 4.171 4.320 0.003 0.000 0.207 55 K C 1.571 178.194 176.600 0.038 0.000 1.049 55 K CA 1.147 57.462 56.287 0.046 0.000 0.933 55 K CB -0.585 31.936 32.500 0.035 0.000 0.714 55 K HN 0.172 nan 8.250 nan 0.000 0.438 56 F N 1.210 121.097 119.950 -0.105 0.000 2.091 56 F HA -0.239 4.290 4.527 0.003 0.000 0.299 56 F C 2.384 178.068 175.800 -0.193 0.000 1.103 56 F CA 2.074 59.954 58.000 -0.201 0.000 1.228 56 F CB -0.172 38.696 39.000 -0.220 0.000 0.984 56 F HN 0.038 nan 8.300 nan 0.000 0.477 57 R N 0.270 120.899 120.500 0.215 0.000 2.066 57 R HA -0.153 4.189 4.340 0.003 0.000 0.232 57 R C 1.825 178.146 176.300 0.035 0.000 1.131 57 R CA 1.987 58.166 56.100 0.133 0.000 0.955 57 R CB -0.494 29.902 30.300 0.159 0.000 0.851 57 R HN 0.261 nan 8.270 nan 0.000 0.432 58 D N 0.089 120.518 120.400 0.048 0.000 2.219 58 D HA -0.099 4.543 4.640 0.003 0.000 0.205 58 D C 1.358 177.705 176.300 0.078 0.000 0.970 58 D CA 0.860 54.900 54.000 0.066 0.000 0.851 58 D CB -0.386 40.452 40.800 0.064 0.000 0.943 58 D HN 0.393 nan 8.370 nan 0.000 0.488 59 N N 0.320 119.029 118.700 0.015 0.000 2.037 59 N HA -0.224 4.518 4.740 0.003 0.000 0.196 59 N C 0.783 176.413 175.510 0.200 0.000 1.034 59 N CA 1.089 54.178 53.050 0.064 0.000 0.861 59 N CB 0.155 38.605 38.487 -0.061 0.000 1.039 59 N HN -0.052 nan 8.380 nan 0.000 0.427 60 R N -1.385 119.179 120.500 0.107 0.000 1.706 60 R HA -0.210 4.132 4.340 0.003 0.000 0.091 60 R C -0.080 176.297 176.300 0.129 0.000 0.932 60 R CA 1.268 57.424 56.100 0.094 0.000 1.944 60 R CB -1.631 28.715 30.300 0.076 0.000 0.506 60 R HN 0.340 nan 8.270 nan 0.000 0.707 61 L N 1.224 122.547 121.223 0.166 0.000 2.305 61 L HA 0.705 5.047 4.340 0.003 0.000 0.284 61 L C 0.285 177.017 176.870 -0.229 0.000 1.013 61 L CA 0.342 55.193 54.840 0.018 0.000 0.819 61 L CB 1.551 43.643 42.059 0.055 0.000 1.227 61 L HN 0.369 nan 8.230 nan 0.000 0.417 62 G N 3.253 111.689 108.800 -0.607 0.000 2.600 62 G HA2 0.822 4.784 3.960 0.003 0.000 0.303 62 G HA3 0.822 4.784 3.960 0.003 0.000 0.303 62 G C -1.681 172.909 174.900 -0.517 0.000 1.253 62 G CA -0.380 43.980 45.100 -1.233 0.000 0.974 62 G HN 0.929 nan 8.290 nan 0.000 0.483 63 A N -0.190 122.372 122.820 -0.430 0.000 2.350 63 A HA 0.787 5.109 4.320 0.003 0.000 0.324 63 A C -1.481 176.101 177.584 -0.004 0.000 1.118 63 A CA -0.649 51.369 52.037 -0.032 0.000 0.783 63 A CB 1.164 20.190 19.000 0.044 0.000 1.236 63 A HN 0.607 nan 8.150 nan 0.000 0.457 64 F N 2.043 122.092 119.950 0.166 0.000 2.443 64 F HA 0.571 5.100 4.527 0.003 0.000 0.335 64 F C -0.275 175.744 175.800 0.365 0.000 1.104 64 F CA -0.738 57.389 58.000 0.211 0.000 1.013 64 F CB 1.302 40.482 39.000 0.299 0.000 1.136 64 F HN 0.294 nan 8.300 nan 0.000 0.470 65 I N 4.958 125.922 120.570 0.656 0.000 2.382 65 I HA 0.164 4.336 4.170 0.003 0.000 0.285 65 I C -0.933 175.509 176.117 0.542 0.000 1.007 65 I CA -0.596 61.058 61.300 0.589 0.000 1.142 65 I CB 1.151 39.467 38.000 0.527 0.000 1.289 65 I HN 0.542 nan 8.210 nan 0.000 0.453 66 H N 5.631 125.012 119.070 0.518 0.000 2.641 66 H HA 0.310 4.868 4.556 0.003 0.000 0.295 66 H C -1.161 174.585 175.328 0.696 0.000 1.070 66 H CA 0.063 56.405 56.048 0.489 0.000 1.257 66 H CB 0.775 30.747 29.762 0.351 0.000 1.393 66 H HN 0.492 nan 8.280 nan 0.000 0.464 67 W N 3.514 125.090 121.300 0.460 0.000 2.900 67 W HA 0.589 5.250 4.660 0.002 0.000 0.336 67 W C -0.550 176.025 176.519 0.093 0.000 1.064 67 W CA -0.692 56.858 57.345 0.341 0.000 1.237 67 W CB 1.639 31.352 29.460 0.421 0.000 1.391 67 W HN 0.696 nan 8.180 nan 0.000 0.468 68 G N 2.853 111.358 108.800 -0.491 0.000 2.554 68 G HA2 0.219 4.181 3.960 0.003 0.000 0.306 68 G HA3 0.219 4.181 3.960 0.003 0.000 0.306 68 G C -0.217 174.156 174.900 -0.878 0.000 1.320 68 G CA -0.763 43.858 45.100 -0.799 0.000 0.800 68 G HN 0.414 nan 8.290 nan 0.000 0.481 69 L N 0.031 120.820 121.223 -0.723 0.000 2.191 69 L HA -0.082 4.260 4.340 0.003 0.000 0.212 69 L C 2.735 179.481 176.870 -0.206 0.000 1.103 69 L CA 1.511 56.035 54.840 -0.526 0.000 0.769 69 L CB -0.665 41.013 42.059 -0.635 0.000 0.908 69 L HN 0.720 nan 8.230 nan 0.000 0.438 70 Y N -0.729 119.754 120.300 0.304 0.000 2.365 70 Y HA -0.140 4.412 4.550 0.002 0.000 0.287 70 Y C 2.454 178.561 175.900 0.345 0.000 1.162 70 Y CA 0.567 58.940 58.100 0.455 0.000 1.260 70 Y CB -1.290 37.457 38.460 0.479 0.000 0.976 70 Y HN 0.057 nan 8.280 nan 0.000 0.548 71 A N 1.057 124.022 122.820 0.241 0.000 2.019 71 A HA -0.060 4.262 4.320 0.003 0.000 0.219 71 A C 2.161 179.868 177.584 0.206 0.000 1.164 71 A CA 1.597 53.846 52.037 0.352 0.000 0.644 71 A CB -1.011 18.189 19.000 0.333 0.000 0.805 71 A HN 0.584 nan 8.150 nan 0.000 0.449 72 I N 0.455 121.077 120.570 0.087 0.000 2.110 72 I HA -0.130 4.042 4.170 0.003 0.000 0.236 72 I C -0.146 176.011 176.117 0.067 0.000 1.068 72 I CA 1.377 62.681 61.300 0.006 0.000 1.333 72 I CB -1.110 36.838 38.000 -0.087 0.000 1.054 72 I HN 0.239 nan 8.210 nan 0.000 0.402 73 P HA -0.071 nan 4.420 nan 0.000 0.221 73 P C 1.065 178.508 177.300 0.238 0.000 1.150 73 P CA 1.541 64.749 63.100 0.180 0.000 0.800 73 P CB -0.162 31.735 31.700 0.329 0.000 0.787 74 G N -0.154 108.841 108.800 0.326 0.000 2.323 74 G HA2 -0.097 3.865 3.960 0.003 0.000 0.292 74 G HA3 -0.097 3.865 3.960 0.003 0.000 0.292 74 G C 0.896 175.780 174.900 -0.026 0.000 1.040 74 G CA 0.553 45.847 45.100 0.324 0.000 0.942 74 G HN 0.710 nan 8.290 nan 0.000 0.506 75 G N -1.314 107.534 108.800 0.079 0.000 2.194 75 G HA2 -0.165 3.797 3.960 0.003 0.000 0.236 75 G HA3 -0.165 3.797 3.960 0.003 0.000 0.236 75 G C 0.066 175.087 174.900 0.202 0.000 0.987 75 G CA 1.005 46.060 45.100 -0.074 0.000 0.635 75 G HN 1.534 nan 8.290 nan 0.000 0.520 76 E N 0.027 120.371 120.200 0.241 0.000 2.165 76 E HA 0.468 4.820 4.350 0.003 0.000 0.266 76 E C -0.799 176.058 176.600 0.428 0.000 0.889 76 E CA -1.279 55.313 56.400 0.319 0.000 0.756 76 E CB 0.705 30.506 29.700 0.168 0.000 1.131 76 E HN 0.266 nan 8.360 nan 0.000 0.411 77 W N 6.266 127.776 121.300 0.349 0.000 2.361 77 W HA 0.241 4.904 4.660 0.006 0.000 0.314 77 W C -0.126 176.531 176.519 0.230 0.000 1.041 77 W CA -0.663 56.855 57.345 0.289 0.000 1.241 77 W CB 0.753 30.405 29.460 0.320 0.000 1.279 77 W HN 0.779 nan 8.180 nan 0.000 0.436 78 N N 3.834 122.277 118.700 -0.429 0.000 2.714 78 N HA -0.236 4.506 4.740 0.003 0.000 0.253 78 N C 0.616 176.097 175.510 -0.050 0.000 1.024 78 N CA 2.274 55.135 53.050 -0.314 0.000 0.726 78 N CB -1.159 37.137 38.487 -0.318 0.000 0.908 78 N HN 0.995 nan 8.380 nan 0.000 0.542 79 G N -0.969 107.820 108.800 -0.018 0.000 2.179 79 G HA2 -0.340 3.621 3.960 0.003 0.000 0.260 79 G HA3 -0.340 3.621 3.960 0.003 0.000 0.260 79 G C -0.026 174.905 174.900 0.051 0.000 0.977 79 G CA 0.673 45.784 45.100 0.018 0.000 0.641 79 G HN 0.768 nan 8.290 nan 0.000 0.533 80 K N 0.621 121.085 120.400 0.106 0.000 2.358 80 K HA 0.602 4.924 4.320 0.003 0.000 0.260 80 K C -0.132 176.524 176.600 0.094 0.000 0.956 80 K CA -0.724 55.591 56.287 0.047 0.000 0.834 80 K CB 1.729 34.228 32.500 -0.002 0.000 1.102 80 K HN 0.007 nan 8.250 nan 0.000 0.431 81 V N 5.620 125.553 119.914 0.031 0.000 2.432 81 V HA 0.194 4.315 4.120 0.003 0.000 0.271 81 V C -0.656 175.472 176.094 0.056 0.000 1.046 81 V CA -0.443 61.937 62.300 0.133 0.000 0.945 81 V CB 0.038 31.947 31.823 0.144 0.000 0.992 81 V HN 0.614 nan 8.190 nan 0.000 0.471 82 Y N 2.436 122.876 120.300 0.233 0.000 2.323 82 Y HA 0.468 5.020 4.550 0.003 0.000 0.331 82 Y C 1.464 177.482 175.900 0.196 0.000 1.092 82 Y CA -0.037 58.168 58.100 0.176 0.000 1.150 82 Y CB 1.606 40.208 38.460 0.237 0.000 1.200 82 Y HN 0.668 nan 8.280 nan 0.000 0.472 83 G N 1.868 110.735 108.800 0.112 0.000 2.712 83 G HA2 0.078 4.040 3.960 0.003 0.000 0.212 83 G HA3 0.078 4.040 3.960 0.003 0.000 0.212 83 G C 0.805 175.655 174.900 -0.084 0.000 1.142 83 G CA 0.332 45.426 45.100 -0.011 0.000 0.789 83 G HN 0.870 nan 8.290 nan 0.000 0.535 84 G N -0.110 108.548 108.800 -0.236 0.000 2.667 84 G HA2 0.478 4.440 3.960 0.003 0.000 0.250 84 G HA3 0.478 4.440 3.960 0.003 0.000 0.250 84 G C 0.458 175.554 174.900 0.328 0.000 1.212 84 G CA 0.127 45.001 45.100 -0.377 0.000 0.874 84 G HN 0.561 nan 8.290 nan 0.000 0.561 85 A N -0.088 123.065 122.820 0.555 0.000 2.567 85 A HA 0.456 4.778 4.320 0.003 0.000 0.240 85 A C 1.801 179.834 177.584 0.749 0.000 1.053 85 A CA 0.731 53.135 52.037 0.612 0.000 0.755 85 A CB 0.076 19.457 19.000 0.636 0.000 0.978 85 A HN 1.725 nan 8.150 nan 0.000 0.507 86 A N 2.152 125.317 122.820 0.574 0.000 1.972 86 A HA -0.129 4.193 4.320 0.003 0.000 0.219 86 A C 1.881 179.662 177.584 0.329 0.000 1.169 86 A CA 1.662 54.001 52.037 0.502 0.000 0.635 86 A CB -0.341 18.928 19.000 0.449 0.000 0.810 86 A HN 0.954 nan 8.150 nan 0.000 0.446 87 E N -1.351 118.877 120.200 0.047 0.000 2.409 87 E HA -0.192 4.160 4.350 0.003 0.000 0.198 87 E C 0.927 177.406 176.600 -0.202 0.000 1.024 87 E CA 0.643 56.731 56.400 -0.519 0.000 0.861 87 E CB -0.446 28.480 29.700 -1.292 0.000 0.788 87 E HN 0.821 nan 8.360 nan 0.000 0.521 88 W N 0.647 121.905 121.300 -0.071 0.000 3.316 88 W HA 0.256 4.917 4.660 0.002 0.000 0.327 88 W C 1.595 177.627 176.519 -0.812 0.000 1.232 88 W CA -0.565 56.577 57.345 -0.339 0.000 1.805 88 W CB 0.082 29.203 29.460 -0.565 0.000 1.090 88 W HN 0.072 nan 8.180 nan 0.000 0.654 89 L N 1.654 122.777 121.223 -0.168 0.000 2.081 89 L HA -0.239 4.103 4.340 0.003 0.000 0.212 89 L C 2.505 179.063 176.870 -0.520 0.000 1.080 89 L CA 1.960 56.723 54.840 -0.128 0.000 0.754 89 L CB -0.650 41.602 42.059 0.321 0.000 0.893 89 L HN -0.002 nan 8.230 nan 0.000 0.433 90 K N -1.417 118.397 120.400 -0.977 0.000 2.113 90 K HA -0.228 4.094 4.320 0.003 0.000 0.208 90 K C 2.305 178.386 176.600 -0.865 0.000 1.047 90 K CA 1.712 57.306 56.287 -1.155 0.000 0.928 90 K CB -0.233 31.331 32.500 -1.561 0.000 0.716 90 K HN 0.454 nan 8.250 nan 0.000 0.446 91 S N -0.334 114.830 115.700 -0.893 0.000 2.362 91 S HA -0.091 4.381 4.470 0.003 0.000 0.221 91 S C 1.659 176.019 174.600 -0.400 0.000 1.032 91 S CA 0.906 58.676 58.200 -0.716 0.000 0.973 91 S CB -0.372 62.435 63.200 -0.655 0.000 0.849 91 S HN 0.551 nan 8.310 nan 0.000 0.465 92 W N 1.400 122.551 121.300 -0.249 0.000 2.338 92 W HA 0.023 4.684 4.660 0.002 0.000 0.304 92 W C 2.550 178.757 176.519 -0.519 0.000 1.212 92 W CA 0.357 57.508 57.345 -0.324 0.000 1.264 92 W CB -0.307 28.912 29.460 -0.400 0.000 1.142 92 W HN 0.364 nan 8.180 nan 0.000 0.512 93 A N 0.140 122.671 122.820 -0.482 0.000 2.275 93 A HA 0.113 4.435 4.320 0.003 0.000 0.212 93 A C 0.827 178.239 177.584 -0.287 0.000 1.201 93 A CA 0.314 52.103 52.037 -0.414 0.000 0.843 93 A CB -0.556 18.152 19.000 -0.485 0.000 0.873 93 A HN 0.274 nan 8.150 nan 0.000 0.492 94 K N -0.855 119.361 120.400 -0.305 0.000 3.148 94 K HA -0.120 4.202 4.320 0.003 0.000 0.267 94 K C -0.576 175.850 176.600 -0.291 0.000 0.996 94 K CA 0.624 56.753 56.287 -0.263 0.000 0.737 94 K CB -2.272 30.150 32.500 -0.130 0.000 1.308 94 K HN 0.240 nan 8.250 nan 0.000 0.470 95 V N 0.994 120.644 119.914 -0.439 0.000 2.455 95 V HA 0.174 4.296 4.120 0.003 0.000 0.273 95 V C -1.543 174.402 176.094 -0.249 0.000 1.045 95 V CA -1.612 60.446 62.300 -0.403 0.000 0.976 95 V CB 0.657 32.096 31.823 -0.640 0.000 0.993 95 V HN 0.103 nan 8.190 nan 0.000 0.475 96 P HA 0.124 nan 4.420 nan 0.000 0.269 96 P C 0.751 178.035 177.300 -0.027 0.000 1.215 96 P CA 0.041 63.095 63.100 -0.076 0.000 0.780 96 P CB 0.752 32.441 31.700 -0.019 0.000 0.898 97 A N 2.746 125.547 122.820 -0.031 0.000 1.917 97 A HA -0.266 4.055 4.320 0.003 0.000 0.219 97 A C 1.563 179.169 177.584 0.037 0.000 1.182 97 A CA 2.402 54.441 52.037 0.004 0.000 0.633 97 A CB -1.546 17.441 19.000 -0.022 0.000 0.819 97 A HN 0.572 nan 8.150 nan 0.000 0.448 98 D N -0.566 119.859 120.400 0.041 0.000 2.104 98 D HA -0.156 4.486 4.640 0.003 0.000 0.194 98 D C 1.874 178.226 176.300 0.086 0.000 0.994 98 D CA 1.653 55.693 54.000 0.066 0.000 0.830 98 D CB -0.347 40.495 40.800 0.070 0.000 0.959 98 D HN 0.576 nan 8.370 nan 0.000 0.452 99 E N -0.030 120.235 120.200 0.109 0.000 2.072 99 E HA -0.123 4.229 4.350 0.003 0.000 0.190 99 E C 1.759 178.472 176.600 0.188 0.000 0.982 99 E CA 0.732 57.228 56.400 0.160 0.000 0.803 99 E CB -0.401 29.425 29.700 0.211 0.000 0.755 99 E HN 0.459 nan 8.360 nan 0.000 0.453 100 W N 0.823 122.111 121.300 -0.020 0.000 2.335 100 W HA -0.208 4.454 4.660 0.003 0.000 0.311 100 W C 1.341 177.846 176.519 -0.023 0.000 1.213 100 W CA 1.313 58.635 57.345 -0.038 0.000 1.274 100 W CB -0.281 29.103 29.460 -0.128 0.000 1.148 100 W HN 0.120 nan 8.180 nan 0.000 0.498 101 L N 0.769 122.011 121.223 0.032 0.000 2.465 101 L HA -0.123 4.218 4.340 0.003 0.000 0.224 101 L C 2.342 179.162 176.870 -0.083 0.000 1.145 101 L CA 0.803 55.591 54.840 -0.088 0.000 0.834 101 L CB -0.661 41.288 42.059 -0.184 0.000 0.944 101 L HN -0.172 nan 8.230 nan 0.000 0.451 102 K N 0.307 120.682 120.400 -0.042 0.000 2.360 102 K HA -0.100 4.222 4.320 0.003 0.000 0.201 102 K C 1.902 178.439 176.600 -0.105 0.000 1.046 102 K CA 0.842 57.111 56.287 -0.029 0.000 0.945 102 K CB -0.120 32.391 32.500 0.018 0.000 0.750 102 K HN 0.352 nan 8.250 nan 0.000 0.464 103 L N 0.416 121.502 121.223 -0.228 0.000 2.265 103 L HA -0.168 4.173 4.340 0.003 0.000 0.215 103 L C 2.233 178.949 176.870 -0.256 0.000 1.117 103 L CA 0.836 55.500 54.840 -0.293 0.000 0.782 103 L CB -0.370 41.374 42.059 -0.525 0.000 0.914 103 L HN 0.253 nan 8.230 nan 0.000 0.441 104 M N -0.546 118.899 119.600 -0.258 0.000 2.202 104 M HA -0.239 4.243 4.480 0.003 0.000 0.262 104 M C 1.472 177.751 176.300 -0.034 0.000 1.063 104 M CA 1.522 56.704 55.300 -0.196 0.000 1.097 104 M CB -0.421 32.124 32.600 -0.092 0.000 1.382 104 M HN 0.194 nan 8.290 nan 0.000 0.413 105 D N 0.069 120.450 120.400 -0.031 0.000 2.309 105 D HA -0.132 4.510 4.640 0.003 0.000 0.212 105 D C 1.529 177.826 176.300 -0.005 0.000 0.968 105 D CA 1.072 55.070 54.000 -0.002 0.000 0.882 105 D CB -0.170 40.625 40.800 -0.009 0.000 0.918 105 D HN 0.539 nan 8.370 nan 0.000 0.503 106 Q N -1.040 118.742 119.800 -0.029 0.000 2.282 106 Q HA 0.023 4.365 4.340 0.003 0.000 0.206 106 Q C 0.377 176.358 176.000 -0.032 0.000 0.878 106 Q CA -0.354 55.422 55.803 -0.044 0.000 0.944 106 Q CB 0.587 29.274 28.738 -0.085 0.000 1.100 106 Q HN 0.325 nan 8.270 nan 0.000 0.509 107 W N 2.332 123.513 121.300 -0.199 0.000 2.585 107 W HA 0.198 4.861 4.660 0.005 0.000 0.337 107 W C -0.660 175.779 176.519 -0.133 0.000 1.226 107 W CA 0.278 57.479 57.345 -0.240 0.000 1.463 107 W CB 0.178 29.447 29.460 -0.319 0.000 1.458 107 W HN 0.023 nan 8.180 nan 0.000 0.458 108 N N 7.359 125.764 118.700 -0.491 0.000 2.732 108 N HA 0.176 4.918 4.740 0.003 0.000 0.235 108 N C -2.809 172.428 175.510 -0.456 0.000 1.466 108 N CA -1.123 51.747 53.050 -0.300 0.000 0.751 108 N CB 0.937 39.391 38.487 -0.055 0.000 1.317 108 N HN 0.029 nan 8.380 nan 0.000 0.525 109 P HA 0.138 nan 4.420 nan 0.000 0.244 109 P C 0.875 177.998 177.300 -0.296 0.000 1.769 109 P CA -0.128 62.606 63.100 -0.609 0.000 1.102 109 P CB -0.107 31.194 31.700 -0.665 0.000 1.937 110 T N -0.828 113.679 114.554 -0.077 0.000 3.007 110 T HA -0.086 4.266 4.350 0.003 0.000 0.270 110 T C 1.239 175.998 174.700 0.097 0.000 1.107 110 T CA 0.895 63.053 62.100 0.096 0.000 1.118 110 T CB -0.409 68.496 68.868 0.063 0.000 0.889 110 T HN 0.204 nan 8.240 nan 0.000 0.506 111 K N 0.082 120.516 120.400 0.057 0.000 2.404 111 K HA 0.209 4.531 4.320 0.003 0.000 0.194 111 K C 0.120 176.790 176.600 0.117 0.000 1.023 111 K CA -0.430 55.898 56.287 0.070 0.000 1.094 111 K CB -0.034 32.490 32.500 0.040 0.000 0.841 111 K HN 0.430 nan 8.250 nan 0.000 0.523 112 F N 3.072 123.004 119.950 -0.030 0.000 2.543 112 F HA -0.012 4.516 4.527 0.002 0.000 0.375 112 F C -0.095 175.655 175.800 -0.084 0.000 1.075 112 F CA -0.248 57.689 58.000 -0.104 0.000 1.225 112 F CB 0.412 39.303 39.000 -0.181 0.000 1.099 112 F HN -0.086 nan 8.300 nan 0.000 0.561 113 D N 5.144 124.984 120.400 -0.933 0.000 2.375 113 D HA 0.320 4.962 4.640 0.003 0.000 0.241 113 D C 0.432 176.120 176.300 -1.020 0.000 1.361 113 D CA 0.035 53.582 54.000 -0.755 0.000 0.995 113 D CB 1.445 42.084 40.800 -0.269 0.000 1.312 113 D HN 0.645 nan 8.370 nan 0.000 0.576 114 A N 4.301 126.349 122.820 -1.286 0.000 1.948 114 A HA -0.208 4.113 4.320 0.003 0.000 0.220 114 A C 1.924 179.246 177.584 -0.436 0.000 1.177 114 A CA 1.415 52.908 52.037 -0.907 0.000 0.636 114 A CB -0.228 18.467 19.000 -0.508 0.000 0.815 114 A HN 0.593 nan 8.150 nan 0.000 0.449 115 K N -0.355 119.860 120.400 -0.307 0.000 2.103 115 K HA -0.164 4.158 4.320 0.003 0.000 0.207 115 K C 2.059 178.597 176.600 -0.104 0.000 1.048 115 K CA 1.750 57.933 56.287 -0.172 0.000 0.930 115 K CB -0.148 32.278 32.500 -0.123 0.000 0.716 115 K HN 0.467 nan 8.250 nan 0.000 0.444 116 K N -0.634 119.721 120.400 -0.076 0.000 2.103 116 K HA -0.122 4.200 4.320 0.003 0.000 0.204 116 K C 1.885 178.559 176.600 0.123 0.000 1.052 116 K CA 1.105 57.408 56.287 0.027 0.000 0.945 116 K CB -0.055 32.483 32.500 0.064 0.000 0.722 116 K HN 0.164 nan 8.250 nan 0.000 0.443 117 W N 1.102 122.303 121.300 -0.165 0.000 2.335 117 W HA -0.123 4.538 4.660 0.002 0.000 0.311 117 W C 2.441 178.882 176.519 -0.129 0.000 1.213 117 W CA 1.209 58.504 57.345 -0.084 0.000 1.274 117 W CB -0.958 28.473 29.460 -0.049 0.000 1.148 117 W HN 0.108 nan 8.180 nan 0.000 0.498 118 A N -0.081 122.716 122.820 -0.039 0.000 1.933 118 A HA -0.213 4.109 4.320 0.003 0.000 0.218 118 A C 2.081 179.690 177.584 0.042 0.000 1.175 118 A CA 1.965 53.978 52.037 -0.040 0.000 0.628 118 A CB -0.777 18.111 19.000 -0.186 0.000 0.814 118 A HN 0.314 nan 8.150 nan 0.000 0.444 119 K N -0.841 119.554 120.400 -0.008 0.000 2.097 119 K HA -0.101 4.221 4.320 0.003 0.000 0.205 119 K C 2.115 178.685 176.600 -0.051 0.000 1.050 119 K CA 1.482 57.755 56.287 -0.022 0.000 0.938 119 K CB -0.246 32.236 32.500 -0.031 0.000 0.718 119 K HN 0.537 nan 8.250 nan 0.000 0.442 120 M N 0.392 119.933 119.600 -0.098 0.000 2.080 120 M HA -0.183 4.298 4.480 0.003 0.000 0.260 120 M C 2.051 178.234 176.300 -0.195 0.000 1.068 120 M CA 1.897 57.072 55.300 -0.209 0.000 1.109 120 M CB -0.176 32.170 32.600 -0.423 0.000 1.342 120 M HN 0.250 nan 8.290 nan 0.000 0.405 121 A N 0.307 123.053 122.820 -0.123 0.000 1.902 121 A HA -0.226 4.096 4.320 0.003 0.000 0.217 121 A C 2.013 179.575 177.584 -0.037 0.000 1.181 121 A CA 2.137 54.125 52.037 -0.082 0.000 0.623 121 A CB -0.663 18.379 19.000 0.071 0.000 0.818 121 A HN 0.507 nan 8.150 nan 0.000 0.443 122 K N 0.432 120.830 120.400 -0.003 0.000 2.026 122 K HA -0.179 4.143 4.320 0.003 0.000 0.208 122 K C 2.048 178.640 176.600 -0.013 0.000 1.048 122 K CA 1.957 58.242 56.287 -0.004 0.000 0.929 122 K CB -0.349 32.152 32.500 0.001 0.000 0.713 122 K HN 0.585 nan 8.250 nan 0.000 0.439 123 E N 0.186 120.369 120.200 -0.027 0.000 2.085 123 E HA -0.261 4.091 4.350 0.003 0.000 0.194 123 E C 1.962 178.561 176.600 -0.003 0.000 0.994 123 E CA 1.667 58.053 56.400 -0.022 0.000 0.801 123 E CB -0.195 29.478 29.700 -0.044 0.000 0.743 123 E HN 0.483 nan 8.360 nan 0.000 0.453 124 M N -0.627 118.961 119.600 -0.021 0.000 2.374 124 M HA -0.048 4.433 4.480 0.003 0.000 0.264 124 M C 1.161 177.504 176.300 0.073 0.000 1.067 124 M CA 1.891 57.200 55.300 0.016 0.000 1.103 124 M CB 0.135 32.723 32.600 -0.021 0.000 1.402 124 M HN 0.328 nan 8.290 nan 0.000 0.444 125 G N 0.810 109.651 108.800 0.069 0.000 2.141 125 G HA2 -0.227 3.735 3.960 0.003 0.000 0.231 125 G HA3 -0.227 3.735 3.960 0.003 0.000 0.231 125 G C 0.159 175.157 174.900 0.164 0.000 0.984 125 G CA 0.400 45.590 45.100 0.151 0.000 0.660 125 G HN 0.669 nan 8.290 nan 0.000 0.525 126 T N -1.360 113.222 114.554 0.048 0.000 2.901 126 T HA 0.602 4.954 4.350 0.003 0.000 0.301 126 T C 1.058 175.735 174.700 -0.040 0.000 1.012 126 T CA 0.056 62.143 62.100 -0.021 0.000 1.135 126 T CB 1.862 70.651 68.868 -0.132 0.000 0.936 126 T HN 0.024 nan 8.240 nan 0.000 0.539 127 K N 1.486 121.876 120.400 -0.017 0.000 2.354 127 K HA 0.175 4.497 4.320 0.003 0.000 0.194 127 K C -0.112 176.514 176.600 0.043 0.000 1.038 127 K CA 0.273 56.562 56.287 0.002 0.000 1.052 127 K CB 0.054 32.572 32.500 0.030 0.000 0.861 127 K HN 0.931 nan 8.250 nan 0.000 0.535 128 Y N -3.460 116.687 120.300 -0.255 0.000 2.609 128 Y HA 0.617 5.169 4.550 0.004 0.000 0.336 128 Y C -1.012 174.614 175.900 -0.457 0.000 1.129 128 Y CA -1.516 56.338 58.100 -0.410 0.000 1.040 128 Y CB 1.209 39.285 38.460 -0.640 0.000 1.310 128 Y HN -0.336 nan 8.280 nan 0.000 0.460 129 V N 2.529 122.160 119.914 -0.471 0.000 2.577 129 V HA 0.418 4.540 4.120 0.003 0.000 0.303 129 V C -0.902 174.982 176.094 -0.349 0.000 1.042 129 V CA -1.243 60.743 62.300 -0.524 0.000 0.872 129 V CB 1.872 33.197 31.823 -0.829 0.000 0.998 129 V HN 0.734 nan 8.190 nan 0.000 0.423 130 K N 5.604 125.785 120.400 -0.364 0.000 2.240 130 K HA 0.701 5.023 4.320 0.003 0.000 0.271 130 K C -1.098 175.424 176.600 -0.129 0.000 1.018 130 K CA -0.349 55.742 56.287 -0.326 0.000 0.874 130 K CB 1.819 33.763 32.500 -0.926 0.000 1.098 130 K HN 0.518 nan 8.250 nan 0.000 0.458 131 I N 2.021 122.671 120.570 0.134 0.000 2.433 131 I HA 0.101 4.273 4.170 0.003 0.000 0.292 131 I C 0.493 176.784 176.117 0.291 0.000 1.001 131 I CA -0.994 60.465 61.300 0.266 0.000 1.119 131 I CB 1.997 40.179 38.000 0.302 0.000 1.289 131 I HN 0.592 nan 8.210 nan 0.000 0.438 132 T N 0.383 115.078 114.554 0.236 0.000 2.771 132 T HA 0.019 4.371 4.350 0.003 0.000 0.277 132 T C 1.280 176.110 174.700 0.217 0.000 0.919 132 T CA -0.185 62.010 62.100 0.157 0.000 1.163 132 T CB 0.110 68.938 68.868 -0.066 0.000 0.876 132 T HN 0.870 nan 8.240 nan 0.000 0.545 133 T N 0.179 114.872 114.554 0.233 0.000 2.942 133 T HA 0.065 4.417 4.350 0.003 0.000 0.265 133 T C 0.553 175.443 174.700 0.317 0.000 1.062 133 T CA 0.379 62.576 62.100 0.162 0.000 1.139 133 T CB -0.056 68.760 68.868 -0.086 0.000 0.883 133 T HN 0.711 nan 8.240 nan 0.000 0.468 134 K N 0.245 120.797 120.400 0.254 0.000 2.589 134 K HA 0.217 4.539 4.320 0.003 0.000 0.253 134 K C -1.400 175.269 176.600 0.116 0.000 0.974 134 K CA -0.747 55.605 56.287 0.109 0.000 0.835 134 K CB 1.412 33.897 32.500 -0.024 0.000 1.272 134 K HN 0.280 nan 8.250 nan 0.000 0.444 135 H N 2.102 121.203 119.070 0.052 0.000 2.645 135 H HA 0.214 4.773 4.556 0.004 0.000 0.308 135 H C 0.729 175.921 175.328 -0.227 0.000 1.495 135 H CA 0.303 56.335 56.048 -0.027 0.000 1.518 135 H CB 0.901 30.660 29.762 -0.005 0.000 1.752 135 H HN 0.804 nan 8.280 nan 0.000 0.797 136 H N -0.207 118.529 119.070 -0.556 0.000 2.390 136 H HA -0.173 4.385 4.556 0.003 0.000 0.298 136 H C 1.963 176.680 175.328 -1.019 0.000 1.106 136 H CA 1.489 56.822 56.048 -1.192 0.000 1.297 136 H CB 0.322 28.766 29.762 -2.197 0.000 1.375 136 H HN 0.670 nan 8.280 nan 0.000 0.509 137 E N 0.473 120.479 120.200 -0.324 0.000 2.209 137 E HA -0.147 4.205 4.350 0.003 0.000 0.196 137 E C 1.735 178.381 176.600 0.078 0.000 0.993 137 E CA 0.908 57.343 56.400 0.058 0.000 0.819 137 E CB -0.061 29.842 29.700 0.338 0.000 0.745 137 E HN 0.553 nan 8.360 nan 0.000 0.477 138 G N 0.716 109.535 108.800 0.032 0.000 2.176 138 G HA2 -0.307 3.655 3.960 0.003 0.000 0.232 138 G HA3 -0.307 3.655 3.960 0.003 0.000 0.232 138 G C -0.082 174.889 174.900 0.117 0.000 0.986 138 G CA -0.030 45.102 45.100 0.053 0.000 0.643 138 G HN 0.367 nan 8.290 nan 0.000 0.522 139 F N 2.875 122.807 119.950 -0.029 0.000 2.504 139 F HA 0.538 5.067 4.527 0.004 0.000 0.369 139 F C 0.815 176.505 175.800 -0.183 0.000 1.082 139 F CA -0.779 57.151 58.000 -0.117 0.000 1.216 139 F CB 0.342 39.219 39.000 -0.204 0.000 1.108 139 F HN 0.211 nan 8.300 nan 0.000 0.554 140 C N 7.881 126.632 119.300 -0.915 0.000 2.330 140 C HA 0.294 4.756 4.460 0.003 0.000 0.344 140 C C 1.202 175.571 174.990 -1.035 0.000 1.273 140 C CA -0.839 57.653 59.018 -0.877 0.000 1.879 140 C CB 0.608 27.573 27.740 -1.292 0.000 2.376 140 C HN 0.857 nan 8.230 nan 0.000 0.534 141 L N 2.137 123.085 121.223 -0.459 0.000 2.599 141 L HA 0.157 4.499 4.340 0.003 0.000 0.230 141 L C 0.287 177.126 176.870 -0.052 0.000 1.141 141 L CA 0.608 55.259 54.840 -0.314 0.000 0.877 141 L CB -0.786 41.231 42.059 -0.069 0.000 1.009 141 L HN 0.899 nan 8.230 nan 0.000 0.447 142 W N -1.842 119.321 121.300 -0.227 0.000 2.882 142 W HA 0.579 5.241 4.660 0.003 0.000 0.345 142 W C -2.531 173.944 176.519 -0.074 0.000 1.125 142 W CA -2.267 55.039 57.345 -0.066 0.000 1.167 142 W CB 0.764 30.269 29.460 0.075 0.000 1.431 142 W HN -0.320 nan 8.180 nan 0.000 0.543 143 P HA 0.023 nan 4.420 nan 0.000 0.237 143 P C 0.100 177.223 177.300 -0.296 0.000 1.788 143 P CA 0.294 63.256 63.100 -0.229 0.000 1.061 143 P CB 0.421 32.095 31.700 -0.044 0.000 1.967 144 S N 2.175 117.455 115.700 -0.700 0.000 2.549 144 S HA 0.007 4.479 4.470 0.003 0.000 0.286 144 S C 1.412 175.888 174.600 -0.206 0.000 1.314 144 S CA -0.311 57.669 58.200 -0.367 0.000 1.062 144 S CB 0.413 63.306 63.200 -0.512 0.000 0.865 144 S HN 0.416 nan 8.310 nan 0.000 0.498 145 K N 3.400 123.663 120.400 -0.229 0.000 2.487 145 K HA 0.033 4.355 4.320 0.003 0.000 0.192 145 K C 0.161 176.466 176.600 -0.491 0.000 1.027 145 K CA 0.819 56.860 56.287 -0.409 0.000 1.054 145 K CB -0.116 32.090 32.500 -0.489 0.000 0.824 145 K HN 0.707 nan 8.250 nan 0.000 0.510 146 Y N 0.741 121.068 120.300 0.046 0.000 2.458 146 Y HA 0.215 4.767 4.550 0.003 0.000 0.256 146 Y C 0.544 176.568 175.900 0.207 0.000 1.159 146 Y CA -0.189 57.994 58.100 0.138 0.000 1.261 146 Y CB 1.018 39.569 38.460 0.152 0.000 1.119 146 Y HN 0.065 nan 8.280 nan 0.000 0.524 147 T N -0.524 114.123 114.554 0.155 0.000 2.853 147 T HA 0.232 4.584 4.350 0.003 0.000 0.311 147 T C 0.302 174.915 174.700 -0.144 0.000 1.307 147 T CA -0.812 61.321 62.100 0.055 0.000 1.019 147 T CB 1.320 70.312 68.868 0.208 0.000 1.264 147 T HN 0.242 nan 8.240 nan 0.000 0.497 148 K N 1.387 121.592 120.400 -0.324 0.000 2.459 148 K HA 0.066 4.388 4.320 0.003 0.000 0.193 148 K C -0.388 176.005 176.600 -0.345 0.000 1.030 148 K CA 0.495 56.559 56.287 -0.372 0.000 1.026 148 K CB -0.145 32.096 32.500 -0.432 0.000 0.809 148 K HN 0.511 nan 8.250 nan 0.000 0.504 149 Y N 3.085 123.372 120.300 -0.022 0.000 2.667 149 Y HA 0.156 4.708 4.550 0.003 0.000 0.340 149 Y C 0.371 176.187 175.900 -0.140 0.000 1.303 149 Y CA -0.299 57.810 58.100 0.015 0.000 1.769 149 Y CB -0.328 38.182 38.460 0.084 0.000 1.804 149 Y HN 0.155 nan 8.280 nan 0.000 0.451 150 T N -4.245 110.237 114.554 -0.121 0.000 2.812 150 T HA 0.351 4.703 4.350 0.003 0.000 0.294 150 T C 0.874 175.365 174.700 -0.348 0.000 1.159 150 T CA -0.383 61.412 62.100 -0.508 0.000 1.008 150 T CB 0.899 69.470 68.868 -0.496 0.000 1.289 150 T HN 0.098 nan 8.240 nan 0.000 0.514 151 V N -0.405 119.189 119.914 -0.533 0.000 2.688 151 V HA 0.089 4.211 4.120 0.003 0.000 0.256 151 V C 2.831 178.915 176.094 -0.017 0.000 1.084 151 V CA 1.811 63.992 62.300 -0.198 0.000 1.103 151 V CB -2.048 29.670 31.823 -0.175 0.000 0.688 151 V HN 1.042 nan 8.190 nan 0.000 0.480 152 A N 0.991 123.763 122.820 -0.080 0.000 1.969 152 A HA -0.087 4.235 4.320 0.003 0.000 0.218 152 A C 1.678 179.261 177.584 -0.001 0.000 1.169 152 A CA 1.688 53.705 52.037 -0.034 0.000 0.635 152 A CB -0.639 18.318 19.000 -0.072 0.000 0.810 152 A HN 0.613 nan 8.150 nan 0.000 0.445 153 N N 0.855 119.556 118.700 0.001 0.000 2.575 153 N HA 0.100 4.842 4.740 0.003 0.000 0.275 153 N C -0.183 175.372 175.510 0.076 0.000 1.202 153 N CA 0.765 53.829 53.050 0.024 0.000 0.945 153 N CB 0.267 38.752 38.487 -0.003 0.000 1.247 153 N HN 0.649 nan 8.380 nan 0.000 0.510 154 T N -4.183 110.439 114.554 0.115 0.000 2.916 154 T HA 0.457 4.809 4.350 0.003 0.000 0.292 154 T C -2.193 172.607 174.700 0.167 0.000 1.064 154 T CA -1.839 60.364 62.100 0.173 0.000 1.011 154 T CB 2.623 71.685 68.868 0.322 0.000 1.152 154 T HN -0.311 nan 8.240 nan 0.000 0.510 155 P HA -0.025 nan 4.420 nan 0.000 0.219 155 P C 0.756 178.153 177.300 0.162 0.000 1.146 155 P CA 0.658 63.832 63.100 0.123 0.000 0.808 155 P CB -0.118 31.638 31.700 0.093 0.000 0.779 156 Y N 0.668 121.028 120.300 0.100 0.000 2.337 156 Y HA -0.127 4.425 4.550 0.003 0.000 0.293 156 Y C 1.530 177.485 175.900 0.090 0.000 1.123 156 Y CA 1.419 59.567 58.100 0.080 0.000 1.201 156 Y CB -0.159 38.345 38.460 0.073 0.000 1.011 156 Y HN -0.194 nan 8.280 nan 0.000 0.545 157 K N -1.278 119.225 120.400 0.172 0.000 3.517 157 K HA -0.308 4.014 4.320 0.003 0.000 0.320 157 K C 0.398 177.034 176.600 0.060 0.000 0.769 157 K CA 1.802 58.130 56.287 0.068 0.000 1.397 157 K CB -1.109 31.388 32.500 -0.005 0.000 1.376 157 K HN 0.226 nan 8.250 nan 0.000 0.456 158 R N 1.705 122.231 120.500 0.042 0.000 2.641 158 R HA 0.065 4.407 4.340 0.003 0.000 0.269 158 R C 0.039 176.425 176.300 0.144 0.000 1.074 158 R CA -0.317 55.816 56.100 0.056 0.000 1.133 158 R CB 0.284 30.577 30.300 -0.013 0.000 1.029 158 R HN 0.068 nan 8.270 nan 0.000 0.488 159 D N 3.052 123.530 120.400 0.130 0.000 2.441 159 D HA -0.008 4.634 4.640 0.003 0.000 0.243 159 D C 1.262 177.663 176.300 0.168 0.000 1.257 159 D CA -0.050 54.044 54.000 0.157 0.000 1.027 159 D CB 0.233 41.154 40.800 0.201 0.000 1.084 159 D HN 0.375 nan 8.370 nan 0.000 0.514 160 I N 2.836 123.489 120.570 0.138 0.000 2.163 160 I HA -0.277 3.895 4.170 0.003 0.000 0.243 160 I C 2.093 178.276 176.117 0.111 0.000 1.085 160 I CA 0.681 62.036 61.300 0.090 0.000 1.347 160 I CB -0.613 37.382 38.000 -0.008 0.000 1.044 160 I HN 0.413 nan 8.210 nan 0.000 0.408 161 L N 1.510 122.772 121.223 0.065 0.000 1.994 161 L HA -0.081 4.261 4.340 0.003 0.000 0.208 161 L C 2.517 179.308 176.870 -0.131 0.000 1.071 161 L CA 2.312 57.118 54.840 -0.058 0.000 0.745 161 L CB -1.375 40.561 42.059 -0.205 0.000 0.892 161 L HN 0.221 nan 8.230 nan 0.000 0.431 162 G N -1.107 107.657 108.800 -0.061 0.000 2.505 162 G HA2 -0.314 3.647 3.960 0.003 0.000 0.220 162 G HA3 -0.314 3.647 3.960 0.003 0.000 0.220 162 G C 1.453 176.431 174.900 0.130 0.000 1.145 162 G CA 1.056 46.228 45.100 0.120 0.000 0.761 162 G HN 0.569 nan 8.290 nan 0.000 0.571 163 E N -0.156 120.132 120.200 0.146 0.000 2.106 163 E HA 0.024 4.376 4.350 0.003 0.000 0.192 163 E C 2.606 179.253 176.600 0.079 0.000 0.984 163 E CA 0.338 56.820 56.400 0.136 0.000 0.806 163 E CB -0.130 29.705 29.700 0.226 0.000 0.750 163 E HN 0.405 nan 8.360 nan 0.000 0.458 164 L N 0.459 121.754 121.223 0.121 0.000 2.072 164 L HA -0.153 4.189 4.340 0.003 0.000 0.205 164 L C 2.470 179.435 176.870 0.157 0.000 1.079 164 L CA 0.592 55.483 54.840 0.084 0.000 0.752 164 L CB -0.333 41.900 42.059 0.288 0.000 0.906 164 L HN 0.040 nan 8.230 nan 0.000 0.436 165 V N 0.297 120.319 119.914 0.179 0.000 2.282 165 V HA -0.372 3.750 4.120 0.003 0.000 0.249 165 V C 2.595 178.787 176.094 0.165 0.000 1.057 165 V CA 2.135 64.558 62.300 0.204 0.000 1.032 165 V CB -0.582 31.331 31.823 0.150 0.000 0.645 165 V HN 0.461 nan 8.190 nan 0.000 0.447 166 K N -0.002 120.468 120.400 0.117 0.000 2.026 166 K HA -0.195 4.126 4.320 0.003 0.000 0.208 166 K C 2.218 178.843 176.600 0.042 0.000 1.048 166 K CA 1.675 58.012 56.287 0.084 0.000 0.929 166 K CB -0.349 32.195 32.500 0.073 0.000 0.713 166 K HN 0.419 nan 8.250 nan 0.000 0.439 167 A N 0.481 123.287 122.820 -0.025 0.000 1.858 167 A HA -0.170 4.151 4.320 0.003 0.000 0.216 167 A C 2.005 179.550 177.584 -0.065 0.000 1.190 167 A CA 1.460 53.432 52.037 -0.108 0.000 0.617 167 A CB -0.970 17.875 19.000 -0.258 0.000 0.827 167 A HN 0.412 nan 8.150 nan 0.000 0.443 168 Y N 0.692 121.030 120.300 0.063 0.000 2.128 168 Y HA -0.209 4.342 4.550 0.003 0.000 0.284 168 Y C 2.508 178.428 175.900 0.034 0.000 1.154 168 Y CA 1.537 59.668 58.100 0.052 0.000 1.149 168 Y CB -0.758 37.744 38.460 0.069 0.000 0.976 168 Y HN 0.304 nan 8.280 nan 0.000 0.505 169 N N 0.229 119.047 118.700 0.197 0.000 2.104 169 N HA -0.167 4.574 4.740 0.003 0.000 0.190 169 N C 1.268 176.824 175.510 0.077 0.000 1.024 169 N CA 1.592 54.712 53.050 0.117 0.000 0.853 169 N CB -0.568 37.981 38.487 0.103 0.000 1.008 169 N HN 0.351 nan 8.380 nan 0.000 0.424 170 D N 0.803 121.240 120.400 0.062 0.000 2.221 170 D HA -0.107 4.535 4.640 0.003 0.000 0.204 170 D C 1.100 177.418 176.300 0.030 0.000 0.982 170 D CA 0.785 54.806 54.000 0.035 0.000 0.857 170 D CB -0.043 40.767 40.800 0.016 0.000 0.934 170 D HN 0.343 nan 8.370 nan 0.000 0.475 171 E N -0.457 119.772 120.200 0.048 0.000 2.479 171 E HA 0.152 4.504 4.350 0.003 0.000 0.193 171 E C 1.161 177.780 176.600 0.033 0.000 1.049 171 E CA 0.273 56.698 56.400 0.041 0.000 0.870 171 E CB 0.497 30.234 29.700 0.063 0.000 0.944 171 E HN 0.273 nan 8.360 nan 0.000 0.492 172 G N 1.893 110.715 108.800 0.037 0.000 2.147 172 G HA2 -0.277 3.685 3.960 0.003 0.000 0.244 172 G HA3 -0.277 3.685 3.960 0.003 0.000 0.244 172 G C 0.212 175.123 174.900 0.019 0.000 1.005 172 G CA 0.084 45.195 45.100 0.019 0.000 0.713 172 G HN 0.250 nan 8.290 nan 0.000 0.515 173 I N 1.082 121.683 120.570 0.053 0.000 2.354 173 I HA 0.281 4.453 4.170 0.003 0.000 0.292 173 I C -0.263 175.875 176.117 0.034 0.000 0.989 173 I CA -0.960 60.361 61.300 0.037 0.000 1.188 173 I CB 1.137 39.177 38.000 0.067 0.000 1.342 173 I HN -0.084 nan 8.210 nan 0.000 0.457 174 D N 5.450 125.851 120.400 0.002 0.000 2.382 174 D HA 0.212 4.854 4.640 0.003 0.000 0.245 174 D C -0.367 175.912 176.300 -0.036 0.000 1.120 174 D CA 0.132 54.137 54.000 0.008 0.000 0.890 174 D CB 1.709 42.517 40.800 0.014 0.000 1.201 174 D HN 0.029 nan 8.370 nan 0.000 0.433 175 V N 3.102 123.025 119.914 0.015 0.000 2.459 175 V HA 0.271 4.393 4.120 0.003 0.000 0.295 175 V C -0.100 176.029 176.094 0.058 0.000 1.029 175 V CA -0.627 61.670 62.300 -0.005 0.000 0.874 175 V CB 1.345 33.200 31.823 0.054 0.000 0.985 175 V HN 0.487 nan 8.190 nan 0.000 0.438 176 H N 4.141 123.139 119.070 -0.120 0.000 2.569 176 H HA 0.536 5.094 4.556 0.003 0.000 0.357 176 H C -1.386 173.935 175.328 -0.012 0.000 1.153 176 H CA -0.869 55.087 56.048 -0.153 0.000 1.193 176 H CB 2.097 31.858 29.762 -0.001 0.000 1.602 176 H HN 0.425 nan 8.280 nan 0.000 0.523 177 F N 2.195 122.039 119.950 -0.176 0.000 2.388 177 F HA 0.096 4.625 4.527 0.003 0.000 0.358 177 F C 0.036 175.852 175.800 0.027 0.000 1.122 177 F CA -1.302 56.586 58.000 -0.187 0.000 1.056 177 F CB -0.057 38.614 39.000 -0.548 0.000 1.155 177 F HN 0.474 nan 8.300 nan 0.000 0.461 178 Y N 4.586 125.054 120.300 0.281 0.000 2.511 178 Y HA 0.342 4.894 4.550 0.004 0.000 0.332 178 Y C -1.286 174.802 175.900 0.314 0.000 1.177 178 Y CA -0.257 58.080 58.100 0.396 0.000 1.422 178 Y CB 0.555 39.279 38.460 0.440 0.000 1.271 178 Y HN 0.462 nan 8.280 nan 0.000 0.550 179 F N 5.780 125.556 119.950 -0.290 0.000 2.585 179 F HA 0.325 4.855 4.527 0.003 0.000 0.319 179 F C -1.029 174.575 175.800 -0.326 0.000 1.165 179 F CA -0.684 57.214 58.000 -0.169 0.000 0.949 179 F CB 1.359 40.234 39.000 -0.208 0.000 1.218 179 F HN 0.434 nan 8.300 nan 0.000 0.453 180 S N 4.587 119.985 115.700 -0.504 0.000 2.465 180 S HA 0.348 4.820 4.470 0.003 0.000 0.279 180 S C 0.774 175.173 174.600 -0.336 0.000 1.201 180 S CA -0.555 57.426 58.200 -0.365 0.000 1.053 180 S CB 1.035 64.081 63.200 -0.257 0.000 0.953 180 S HN 0.580 nan 8.310 nan 0.000 0.488 181 V N 6.371 126.279 119.914 -0.010 0.000 2.270 181 V HA -0.075 4.047 4.120 0.003 0.000 0.245 181 V C 1.712 177.760 176.094 -0.076 0.000 1.043 181 V CA 1.391 63.775 62.300 0.140 0.000 1.014 181 V CB -0.597 31.342 31.823 0.192 0.000 0.645 181 V HN 0.916 nan 8.190 nan 0.000 0.447 182 M N 1.699 121.025 119.600 -0.457 0.000 2.260 182 M HA 0.025 4.507 4.480 0.003 0.000 0.348 182 M C -0.528 175.245 176.300 -0.880 0.000 1.342 182 M CA 0.847 55.516 55.300 -1.052 0.000 1.040 182 M CB 0.119 32.090 32.600 -1.048 0.000 1.810 182 M HN 0.241 nan 8.290 nan 0.000 0.453 183 D N 5.276 125.076 120.400 -1.000 0.000 2.479 183 D HA 0.145 4.787 4.640 0.003 0.000 0.246 183 D C -0.409 175.728 176.300 -0.271 0.000 1.336 183 D CA -0.309 53.432 54.000 -0.431 0.000 0.967 183 D CB 0.544 41.404 40.800 0.100 0.000 1.275 183 D HN 0.726 nan 8.370 nan 0.000 0.577 184 W N 2.265 123.416 121.300 -0.247 0.000 3.077 184 W HA 0.002 4.663 4.660 0.002 0.000 0.245 184 W C 1.867 178.305 176.519 -0.136 0.000 1.316 184 W CA 0.346 57.576 57.345 -0.190 0.000 1.537 184 W CB -0.887 28.436 29.460 -0.228 0.000 1.131 184 W HN 0.456 nan 8.180 nan 0.000 0.695 185 S N -0.877 114.868 115.700 0.075 0.000 2.503 185 S HA 0.046 4.518 4.470 0.003 0.000 0.215 185 S C 0.580 175.214 174.600 0.057 0.000 1.003 185 S CA -0.053 58.130 58.200 -0.028 0.000 0.910 185 S CB -0.150 62.975 63.200 -0.126 0.000 0.790 185 S HN 0.026 nan 8.310 nan 0.000 0.514 186 N N 2.970 121.710 118.700 0.066 0.000 2.437 186 N HA 0.352 5.094 4.740 0.003 0.000 0.259 186 N C -2.097 173.436 175.510 0.038 0.000 0.983 186 N CA -2.042 51.023 53.050 0.024 0.000 0.937 186 N CB 1.861 40.330 38.487 -0.031 0.000 1.122 186 N HN 0.068 nan 8.380 nan 0.000 0.499 187 P HA 0.010 nan 4.420 nan 0.000 0.234 187 P C -0.044 177.272 177.300 0.027 0.000 1.167 187 P CA 0.665 63.788 63.100 0.038 0.000 0.763 187 P CB 0.603 32.327 31.700 0.040 0.000 0.835 188 D N -1.667 118.753 120.400 0.034 0.000 2.348 188 D HA -0.034 4.608 4.640 0.003 0.000 0.211 188 D C 0.555 176.845 176.300 -0.017 0.000 0.998 188 D CA 0.048 54.082 54.000 0.057 0.000 0.873 188 D CB -0.492 40.380 40.800 0.120 0.000 0.925 188 D HN 0.198 nan 8.370 nan 0.000 0.524 189 Y N 2.233 122.319 120.300 -0.358 0.000 2.497 189 Y HA 0.117 4.669 4.550 0.003 0.000 0.334 189 Y C 0.267 175.960 175.900 -0.345 0.000 1.199 189 Y CA 0.126 57.785 58.100 -0.734 0.000 1.425 189 Y CB 0.383 38.276 38.460 -0.945 0.000 1.291 189 Y HN -0.314 nan 8.280 nan 0.000 0.562 190 R N 5.004 124.854 120.500 -1.083 0.000 2.686 190 R HA 0.152 4.494 4.340 0.003 0.000 0.286 190 R C -0.329 175.180 176.300 -1.319 0.000 0.969 190 R CA -0.750 54.829 56.100 -0.869 0.000 0.898 190 R CB 0.934 30.898 30.300 -0.560 0.000 1.183 190 R HN 0.871 nan 8.270 nan 0.000 0.456 191 Y N -0.506 119.445 120.300 -0.582 0.000 2.420 191 Y HA 0.055 4.606 4.550 0.003 0.000 0.292 191 Y C 0.703 176.398 175.900 -0.342 0.000 1.119 191 Y CA 0.811 58.701 58.100 -0.350 0.000 1.229 191 Y CB 0.551 38.957 38.460 -0.090 0.000 1.026 191 Y HN 0.430 nan 8.280 nan 0.000 0.554 192 D N -1.705 118.550 120.400 -0.243 0.000 2.622 192 D HA 0.272 4.913 4.640 0.003 0.000 0.255 192 D C -1.700 174.430 176.300 -0.284 0.000 1.246 192 D CA -0.539 53.315 54.000 -0.243 0.000 0.795 192 D CB 1.697 42.436 40.800 -0.101 0.000 1.369 192 D HN -0.305 nan 8.370 nan 0.000 0.425 193 I N 2.927 123.350 120.570 -0.245 0.000 2.330 193 I HA 0.278 4.449 4.170 0.003 0.000 0.286 193 I C 0.815 176.871 176.117 -0.102 0.000 1.025 193 I CA -0.428 60.760 61.300 -0.187 0.000 1.197 193 I CB 1.004 38.901 38.000 -0.172 0.000 1.358 193 I HN 0.230 nan 8.210 nan 0.000 0.467 194 K N 3.127 123.479 120.400 -0.080 0.000 2.402 194 K HA 0.228 4.550 4.320 0.003 0.000 0.204 194 K C 0.334 176.913 176.600 -0.034 0.000 1.056 194 K CA 0.148 56.405 56.287 -0.050 0.000 1.069 194 K CB 0.883 33.356 32.500 -0.045 0.000 0.888 194 K HN 0.689 nan 8.250 nan 0.000 0.546 195 S N -1.211 114.469 115.700 -0.033 0.000 2.615 195 S HA 0.367 4.839 4.470 0.003 0.000 0.269 195 S C 0.470 175.062 174.600 -0.012 0.000 1.161 195 S CA -0.721 57.467 58.200 -0.019 0.000 0.817 195 S CB 2.132 65.322 63.200 -0.017 0.000 1.131 195 S HN -0.175 nan 8.310 nan 0.000 0.467 196 K N 0.813 121.211 120.400 -0.005 0.000 2.147 196 K HA 0.008 4.330 4.320 0.003 0.000 0.205 196 K C 1.473 178.078 176.600 0.008 0.000 1.049 196 K CA 1.961 58.250 56.287 0.003 0.000 0.936 196 K CB -0.665 31.837 32.500 0.003 0.000 0.722 196 K HN 0.680 nan 8.250 nan 0.000 0.446 197 E N 0.592 120.794 120.200 0.004 0.000 2.106 197 E HA -0.126 4.226 4.350 0.003 0.000 0.192 197 E C 1.617 178.223 176.600 0.010 0.000 0.984 197 E CA 1.421 57.825 56.400 0.007 0.000 0.806 197 E CB -0.222 29.480 29.700 0.003 0.000 0.750 197 E HN 0.336 nan 8.360 nan 0.000 0.458 198 D N -0.359 120.038 120.400 -0.005 0.000 2.117 198 D HA -0.136 4.506 4.640 0.003 0.000 0.197 198 D C 1.942 178.256 176.300 0.023 0.000 0.987 198 D CA 1.250 55.239 54.000 -0.019 0.000 0.829 198 D CB -0.441 40.319 40.800 -0.068 0.000 0.961 198 D HN 0.083 nan 8.370 nan 0.000 0.460 199 S N -0.092 115.625 115.700 0.028 0.000 2.368 199 S HA -0.117 4.355 4.470 0.003 0.000 0.225 199 S C 1.966 176.624 174.600 0.097 0.000 1.030 199 S CA 0.543 58.786 58.200 0.072 0.000 0.999 199 S CB -0.101 63.127 63.200 0.046 0.000 0.844 199 S HN 0.035 nan 8.310 nan 0.000 0.459 200 I N 2.296 122.903 120.570 0.063 0.000 2.179 200 I HA -0.101 4.071 4.170 0.003 0.000 0.242 200 I C 2.903 179.063 176.117 0.072 0.000 1.088 200 I CA 1.377 62.712 61.300 0.057 0.000 1.357 200 I CB -1.993 36.029 38.000 0.036 0.000 1.051 200 I HN 0.398 nan 8.210 nan 0.000 0.409 201 A N 0.241 123.107 122.820 0.076 0.000 1.877 201 A HA -0.258 4.064 4.320 0.003 0.000 0.216 201 A C 2.310 179.981 177.584 0.146 0.000 1.186 201 A CA 1.478 53.568 52.037 0.088 0.000 0.620 201 A CB -1.121 17.916 19.000 0.061 0.000 0.822 201 A HN 0.344 nan 8.150 nan 0.000 0.443 202 F N 1.213 121.153 119.950 -0.017 0.000 2.186 202 F HA -0.099 4.430 4.527 0.003 0.000 0.299 202 F C 2.630 178.467 175.800 0.061 0.000 1.090 202 F CA 1.399 59.394 58.000 -0.009 0.000 1.307 202 F CB -0.350 38.586 39.000 -0.106 0.000 1.019 202 F HN 0.196 nan 8.300 nan 0.000 0.489 203 S N 0.149 115.904 115.700 0.092 0.000 2.359 203 S HA -0.249 4.222 4.470 0.003 0.000 0.224 203 S C 2.189 176.774 174.600 -0.025 0.000 1.035 203 S CA 1.463 59.681 58.200 0.030 0.000 1.018 203 S CB -0.433 62.813 63.200 0.077 0.000 0.876 203 S HN 0.391 nan 8.310 nan 0.000 0.448 204 R N -0.162 120.349 120.500 0.017 0.000 2.081 204 R HA -0.105 4.237 4.340 0.003 0.000 0.235 204 R C 2.123 178.428 176.300 0.009 0.000 1.131 204 R CA 1.354 57.469 56.100 0.024 0.000 0.960 204 R CB -0.436 29.892 30.300 0.048 0.000 0.856 204 R HN 0.432 nan 8.270 nan 0.000 0.436 205 F N 1.430 121.289 119.950 -0.152 0.000 2.126 205 F HA -0.182 4.347 4.527 0.003 0.000 0.299 205 F C 1.808 177.463 175.800 -0.243 0.000 1.096 205 F CA 1.512 59.406 58.000 -0.176 0.000 1.255 205 F CB -0.214 38.618 39.000 -0.280 0.000 0.997 205 F HN -0.012 nan 8.300 nan 0.000 0.479 206 L N -0.175 120.713 121.223 -0.559 0.000 2.093 206 L HA -0.189 4.153 4.340 0.003 0.000 0.208 206 L C 2.383 179.055 176.870 -0.331 0.000 1.085 206 L CA 1.482 55.877 54.840 -0.741 0.000 0.755 206 L CB -0.788 40.756 42.059 -0.858 0.000 0.904 206 L HN 0.180 nan 8.230 nan 0.000 0.435 207 E N -0.093 120.011 120.200 -0.160 0.000 2.051 207 E HA -0.267 4.085 4.350 0.003 0.000 0.192 207 E C 2.037 178.570 176.600 -0.113 0.000 0.991 207 E CA 1.544 57.907 56.400 -0.062 0.000 0.799 207 E CB -0.229 29.463 29.700 -0.014 0.000 0.748 207 E HN 0.403 nan 8.360 nan 0.000 0.449 208 F N 1.952 121.733 119.950 -0.282 0.000 2.091 208 F HA -0.247 4.282 4.527 0.003 0.000 0.299 208 F C 2.262 177.864 175.800 -0.331 0.000 1.103 208 F CA 1.906 59.725 58.000 -0.302 0.000 1.228 208 F CB -0.573 38.267 39.000 -0.267 0.000 0.984 208 F HN -0.123 nan 8.300 nan 0.000 0.477 209 T N 0.299 114.519 114.554 -0.557 0.000 2.708 209 T HA -0.191 4.160 4.350 0.003 0.000 0.266 209 T C 1.446 175.989 174.700 -0.263 0.000 1.037 209 T CA 1.616 63.441 62.100 -0.458 0.000 1.146 209 T CB -0.503 68.123 68.868 -0.404 0.000 0.865 209 T HN 0.273 nan 8.240 nan 0.000 0.435 210 D N 1.222 121.553 120.400 -0.115 0.000 2.116 210 D HA -0.096 4.546 4.640 0.003 0.000 0.193 210 D C 2.188 178.340 176.300 -0.246 0.000 0.998 210 D CA 0.908 54.861 54.000 -0.078 0.000 0.836 210 D CB -0.485 40.358 40.800 0.071 0.000 0.951 210 D HN 0.224 nan 8.370 nan 0.000 0.449 211 N N 0.628 119.089 118.700 -0.398 0.000 2.120 211 N HA -0.126 4.616 4.740 0.003 0.000 0.188 211 N C 1.827 177.000 175.510 -0.562 0.000 1.024 211 N CA 0.768 53.423 53.050 -0.658 0.000 0.852 211 N CB -0.270 37.468 38.487 -1.249 0.000 1.003 211 N HN 0.420 nan 8.380 nan 0.000 0.424 212 Q N 0.271 119.786 119.800 -0.474 0.000 2.084 212 Q HA -0.009 4.332 4.340 0.003 0.000 0.202 212 Q C 2.216 178.156 176.000 -0.100 0.000 0.978 212 Q CA 0.785 56.557 55.803 -0.052 0.000 0.844 212 Q CB -0.102 28.686 28.738 0.083 0.000 0.898 212 Q HN 0.366 nan 8.270 nan 0.000 0.426 213 L N 0.578 121.614 121.223 -0.311 0.000 2.046 213 L HA -0.205 4.137 4.340 0.003 0.000 0.208 213 L C 2.329 179.048 176.870 -0.251 0.000 1.077 213 L CA 1.238 55.838 54.840 -0.400 0.000 0.747 213 L CB -0.314 41.438 42.059 -0.510 0.000 0.896 213 L HN 0.137 nan 8.230 nan 0.000 0.432 214 K N -0.171 120.109 120.400 -0.200 0.000 2.057 214 K HA -0.233 4.089 4.320 0.003 0.000 0.207 214 K C 2.026 178.605 176.600 -0.035 0.000 1.049 214 K CA 1.429 57.644 56.287 -0.120 0.000 0.931 214 K CB -0.114 32.325 32.500 -0.100 0.000 0.714 214 K HN 0.313 nan 8.250 nan 0.000 0.440 215 E N 1.280 121.495 120.200 0.025 0.000 2.051 215 E HA -0.189 4.163 4.350 0.003 0.000 0.192 215 E C 2.066 178.653 176.600 -0.022 0.000 0.991 215 E CA 0.903 57.366 56.400 0.104 0.000 0.799 215 E CB -0.006 29.906 29.700 0.353 0.000 0.748 215 E HN 0.193 nan 8.360 nan 0.000 0.449 216 L N 0.364 121.532 121.223 -0.092 0.000 2.012 216 L HA -0.220 4.121 4.340 0.003 0.000 0.210 216 L C 2.653 179.662 176.870 0.233 0.000 1.073 216 L CA 1.332 56.153 54.840 -0.032 0.000 0.748 216 L CB -0.451 41.607 42.059 -0.002 0.000 0.891 216 L HN 0.239 nan 8.230 nan 0.000 0.431 217 A N -0.366 122.567 122.820 0.189 0.000 1.969 217 A HA -0.173 4.149 4.320 0.003 0.000 0.218 217 A C 2.393 180.018 177.584 0.068 0.000 1.169 217 A CA 1.996 54.145 52.037 0.187 0.000 0.635 217 A CB -0.743 18.287 19.000 0.050 0.000 0.810 217 A HN 0.543 nan 8.150 nan 0.000 0.445 218 T N -2.809 111.745 114.554 0.000 0.000 2.937 218 T HA 0.004 4.356 4.350 0.003 0.000 0.260 218 T C 1.959 176.591 174.700 -0.114 0.000 1.051 218 T CA 0.838 62.915 62.100 -0.038 0.000 1.141 218 T CB -0.264 68.587 68.868 -0.027 0.000 0.879 218 T HN 0.453 nan 8.240 nan 0.000 0.459 219 R N 0.169 120.518 120.500 -0.253 0.000 2.115 219 R HA 0.047 4.388 4.340 0.003 0.000 0.230 219 R C 0.001 175.886 176.300 -0.691 0.000 1.111 219 R CA 0.941 56.689 56.100 -0.586 0.000 0.976 219 R CB -0.113 29.582 30.300 -1.009 0.000 0.870 219 R HN 0.483 nan 8.270 nan 0.000 0.445 220 Y N -0.058 120.310 120.300 0.113 0.000 2.658 220 Y HA 0.276 4.828 4.550 0.003 0.000 0.362 220 Y C -1.860 174.076 175.900 0.061 0.000 1.017 220 Y CA -2.916 55.266 58.100 0.137 0.000 1.134 220 Y CB 0.984 39.634 38.460 0.316 0.000 1.144 220 Y HN -0.018 nan 8.280 nan 0.000 0.655 221 P HA -0.096 nan 4.420 nan 0.000 0.234 221 P C 1.251 178.573 177.300 0.036 0.000 1.167 221 P CA 1.181 64.316 63.100 0.059 0.000 0.763 221 P CB 0.066 31.786 31.700 0.034 0.000 0.835 222 T N -3.453 111.131 114.554 0.049 0.000 3.148 222 T HA 0.053 4.405 4.350 0.003 0.000 0.253 222 T C 0.825 175.485 174.700 -0.067 0.000 1.134 222 T CA -0.306 61.802 62.100 0.013 0.000 1.051 222 T CB -1.038 67.858 68.868 0.046 0.000 0.959 222 T HN -0.084 nan 8.240 nan 0.000 0.525 223 V N 2.166 121.977 119.914 -0.172 0.000 2.694 223 V HA 0.150 4.272 4.120 0.003 0.000 0.306 223 V C 0.768 176.713 176.094 -0.248 0.000 1.054 223 V CA 0.248 62.280 62.300 -0.446 0.000 1.161 223 V CB 0.551 31.811 31.823 -0.939 0.000 0.916 223 V HN 0.318 nan 8.190 nan 0.000 0.490 224 K N 3.767 124.031 120.400 -0.227 0.000 2.360 224 K HA 0.319 4.641 4.320 0.003 0.000 0.196 224 K C -0.152 176.310 176.600 -0.230 0.000 1.049 224 K CA 0.358 56.566 56.287 -0.133 0.000 1.049 224 K CB 0.273 32.770 32.500 -0.005 0.000 0.881 224 K HN 0.913 nan 8.250 nan 0.000 0.542 225 D N -1.022 119.172 120.400 -0.342 0.000 2.769 225 D HA 0.278 4.920 4.640 0.003 0.000 0.219 225 D C -1.703 174.486 176.300 -0.186 0.000 1.245 225 D CA -0.500 53.356 54.000 -0.239 0.000 0.801 225 D CB 0.895 41.304 40.800 -0.651 0.000 1.598 225 D HN -0.242 nan 8.370 nan 0.000 0.485 226 F N 2.678 122.633 119.950 0.009 0.000 2.427 226 F HA 0.451 4.980 4.527 0.003 0.000 0.348 226 F C -0.820 175.025 175.800 0.074 0.000 1.125 226 F CA -0.684 57.289 58.000 -0.044 0.000 0.989 226 F CB 1.470 40.334 39.000 -0.226 0.000 1.165 226 F HN 0.355 nan 8.300 nan 0.000 0.442 227 W N 6.590 127.917 121.300 0.044 0.000 2.282 227 W HA 0.560 5.222 4.660 0.003 0.000 0.322 227 W C -1.393 175.096 176.519 -0.051 0.000 1.011 227 W CA -0.931 56.508 57.345 0.155 0.000 1.392 227 W CB 0.478 30.128 29.460 0.316 0.000 1.215 227 W HN 0.294 nan 8.180 nan 0.000 0.394 228 F N 4.585 124.455 119.950 -0.134 0.000 2.389 228 F HA 0.269 4.798 4.527 0.003 0.000 0.337 228 F C 0.723 176.255 175.800 -0.446 0.000 1.112 228 F CA 0.335 58.219 58.000 -0.193 0.000 1.192 228 F CB 0.861 39.771 39.000 -0.150 0.000 1.185 228 F HN 0.185 nan 8.300 nan 0.000 0.552 229 D N -0.467 119.825 120.400 -0.181 0.000 2.579 229 D HA 0.457 5.098 4.640 0.003 0.000 0.257 229 D C 0.006 176.140 176.300 -0.276 0.000 1.176 229 D CA 0.014 53.910 54.000 -0.172 0.000 0.914 229 D CB 1.877 42.645 40.800 -0.054 0.000 1.431 229 D HN 0.701 nan 8.370 nan 0.000 0.454 230 G N 0.543 108.947 108.800 -0.659 0.000 2.314 230 G HA2 -0.205 3.757 3.960 0.003 0.000 0.292 230 G HA3 -0.205 3.757 3.960 0.003 0.000 0.292 230 G C 0.484 174.775 174.900 -1.014 0.000 1.059 230 G CA 0.970 45.243 45.100 -1.378 0.000 0.982 230 G HN 0.733 nan 8.290 nan 0.000 0.505 231 T N -3.949 110.122 114.554 -0.804 0.000 3.182 231 T HA 0.314 4.666 4.350 0.003 0.000 0.277 231 T C 1.373 175.970 174.700 -0.172 0.000 1.013 231 T CA 0.644 62.544 62.100 -0.334 0.000 0.900 231 T CB -0.326 68.443 68.868 -0.165 0.000 1.098 231 T HN 0.920 nan 8.240 nan 0.000 0.543 232 W N 0.516 121.858 121.300 0.070 0.000 3.077 232 W HA 0.479 5.141 4.660 0.003 0.000 0.266 232 W C -0.488 176.081 176.519 0.084 0.000 1.300 232 W CA -0.989 56.402 57.345 0.077 0.000 1.586 232 W CB -0.422 29.103 29.460 0.109 0.000 1.103 232 W HN -0.085 nan 8.180 nan 0.000 0.652 233 D N 1.093 121.571 120.400 0.131 0.000 2.382 233 D HA 0.129 4.770 4.640 0.003 0.000 0.240 233 D C 1.628 177.963 176.300 0.058 0.000 1.146 233 D CA 0.874 54.985 54.000 0.184 0.000 0.897 233 D CB 1.526 42.405 40.800 0.132 0.000 1.197 233 D HN 0.078 nan 8.370 nan 0.000 0.432 234 A N 2.075 124.919 122.820 0.040 0.000 1.958 234 A HA -0.256 4.066 4.320 0.003 0.000 0.221 234 A C 2.154 179.655 177.584 -0.139 0.000 1.178 234 A CA 2.565 54.585 52.037 -0.028 0.000 0.642 234 A CB -0.725 18.257 19.000 -0.029 0.000 0.816 234 A HN 0.625 nan 8.150 nan 0.000 0.453 235 S N -0.313 115.203 115.700 -0.306 0.000 2.359 235 S HA -0.168 4.304 4.470 0.003 0.000 0.224 235 S C 1.733 176.122 174.600 -0.351 0.000 1.035 235 S CA 1.676 59.504 58.200 -0.621 0.000 1.018 235 S CB -1.103 61.289 63.200 -1.347 0.000 0.876 235 S HN 0.335 nan 8.310 nan 0.000 0.448 236 V N 2.204 122.032 119.914 -0.143 0.000 2.379 236 V HA -0.086 4.036 4.120 0.003 0.000 0.245 236 V C 2.664 178.753 176.094 -0.007 0.000 1.044 236 V CA 1.837 64.147 62.300 0.016 0.000 1.036 236 V CB -0.776 31.064 31.823 0.029 0.000 0.664 236 V HN 0.437 nan 8.190 nan 0.000 0.453 237 K N 0.337 120.730 120.400 -0.011 0.000 2.063 237 K HA -0.203 4.119 4.320 0.003 0.000 0.208 237 K C 2.133 178.742 176.600 0.015 0.000 1.048 237 K CA 1.576 57.869 56.287 0.010 0.000 0.928 237 K CB -0.210 32.309 32.500 0.030 0.000 0.713 237 K HN 0.384 nan 8.250 nan 0.000 0.442 238 K N 0.321 120.721 120.400 0.001 0.000 2.439 238 K HA -0.044 4.277 4.320 0.003 0.000 0.197 238 K C 0.105 176.762 176.600 0.096 0.000 1.041 238 K CA 0.717 57.025 56.287 0.035 0.000 0.970 238 K CB 0.063 32.563 32.500 -0.001 0.000 0.773 238 K HN 0.132 nan 8.250 nan 0.000 0.479 239 N N -0.289 118.443 118.700 0.052 0.000 2.699 239 N HA 0.084 4.825 4.740 0.003 0.000 0.317 239 N C 0.673 176.010 175.510 -0.288 0.000 1.661 239 N CA -0.268 52.771 53.050 -0.019 0.000 0.979 239 N CB 1.332 39.839 38.487 0.033 0.000 1.329 239 N HN 0.087 nan 8.380 nan 0.000 0.497 240 G N 0.848 109.576 108.800 -0.121 0.000 2.469 240 G HA2 -0.269 3.693 3.960 0.003 0.000 0.220 240 G HA3 -0.269 3.693 3.960 0.003 0.000 0.220 240 G C 1.324 175.995 174.900 -0.382 0.000 1.136 240 G CA 0.706 45.713 45.100 -0.156 0.000 0.759 240 G HN 0.673 nan 8.290 nan 0.000 0.562 241 W N -0.061 120.860 121.300 -0.632 0.000 2.308 241 W HA -0.168 4.494 4.660 0.003 0.000 0.301 241 W C 2.023 178.318 176.519 -0.374 0.000 1.220 241 W CA 0.903 57.609 57.345 -1.064 0.000 1.240 241 W CB -1.207 27.635 29.460 -1.031 0.000 1.142 241 W HN 0.320 nan 8.180 nan 0.000 0.521 242 W N 3.755 124.115 121.300 -1.567 0.000 2.409 242 W HA -0.171 4.491 4.660 0.003 0.000 0.299 242 W C 3.032 179.191 176.519 -0.601 0.000 1.203 242 W CA 3.657 60.205 57.345 -1.328 0.000 1.298 242 W CB -0.574 27.959 29.460 -1.546 0.000 1.127 242 W HN -0.022 nan 8.180 nan 0.000 0.528 243 T N -1.268 112.967 114.554 -0.532 0.000 2.788 243 T HA -0.150 4.202 4.350 0.003 0.000 0.268 243 T C 1.881 176.198 174.700 -0.638 0.000 1.044 243 T CA 1.799 63.518 62.100 -0.634 0.000 1.139 243 T CB -0.899 67.768 68.868 -0.336 0.000 0.867 243 T HN 0.144 nan 8.240 nan 0.000 0.454 244 A N 1.472 124.043 122.820 -0.414 0.000 1.897 244 A HA -0.032 4.290 4.320 0.003 0.000 0.215 244 A C 2.191 179.600 177.584 -0.292 0.000 1.181 244 A CA 1.927 53.811 52.037 -0.254 0.000 0.620 244 A CB -1.250 17.754 19.000 0.008 0.000 0.821 244 A HN 0.847 nan 8.150 nan 0.000 0.443 245 H N 0.226 119.047 119.070 -0.414 0.000 2.352 245 H HA 0.013 4.570 4.556 0.003 0.000 0.299 245 H C 2.015 176.998 175.328 -0.575 0.000 1.097 245 H CA 2.139 57.949 56.048 -0.397 0.000 1.311 245 H CB -0.361 29.212 29.762 -0.315 0.000 1.377 245 H HN 0.344 nan 8.280 nan 0.000 0.504 246 A N 0.721 122.767 122.820 -1.289 0.000 1.902 246 A HA -0.223 4.099 4.320 0.003 0.000 0.217 246 A C 2.428 179.499 177.584 -0.856 0.000 1.181 246 A CA 1.781 53.021 52.037 -1.329 0.000 0.623 246 A CB -0.834 17.121 19.000 -1.741 0.000 0.818 246 A HN 0.737 nan 8.150 nan 0.000 0.443 247 E N -0.841 118.942 120.200 -0.695 0.000 2.038 247 E HA -0.318 4.034 4.350 0.003 0.000 0.195 247 E C 2.213 178.597 176.600 -0.360 0.000 1.000 247 E CA 1.681 57.809 56.400 -0.453 0.000 0.803 247 E CB -0.168 29.311 29.700 -0.369 0.000 0.750 247 E HN 0.586 nan 8.360 nan 0.000 0.448 248 Q N 0.689 120.285 119.800 -0.341 0.000 2.050 248 Q HA -0.187 4.154 4.340 0.003 0.000 0.202 248 Q C 2.175 178.016 176.000 -0.264 0.000 0.980 248 Q CA 2.166 57.824 55.803 -0.241 0.000 0.840 248 Q CB -0.406 28.233 28.738 -0.166 0.000 0.898 248 Q HN 0.426 nan 8.270 nan 0.000 0.424 249 M N -0.737 118.629 119.600 -0.389 0.000 2.082 249 M HA -0.214 4.268 4.480 0.003 0.000 0.258 249 M C 1.714 177.823 176.300 -0.319 0.000 1.069 249 M CA 1.694 56.775 55.300 -0.365 0.000 1.102 249 M CB -0.130 32.132 32.600 -0.562 0.000 1.336 249 M HN 0.372 nan 8.290 nan 0.000 0.404 250 L N -0.100 120.888 121.223 -0.391 0.000 2.093 250 L HA -0.203 4.138 4.340 0.003 0.000 0.208 250 L C 2.402 179.139 176.870 -0.221 0.000 1.085 250 L CA 1.319 55.939 54.840 -0.367 0.000 0.755 250 L CB -0.552 41.184 42.059 -0.538 0.000 0.904 250 L HN 0.288 nan 8.230 nan 0.000 0.435 251 K N -0.061 120.224 120.400 -0.191 0.000 2.148 251 K HA -0.160 4.162 4.320 0.003 0.000 0.204 251 K C 1.955 178.496 176.600 -0.098 0.000 1.050 251 K CA 1.138 57.352 56.287 -0.121 0.000 0.942 251 K CB 0.002 32.433 32.500 -0.114 0.000 0.724 251 K HN 0.361 nan 8.250 nan 0.000 0.446 252 E N 0.540 120.672 120.200 -0.114 0.000 2.152 252 E HA -0.120 4.231 4.350 0.003 0.000 0.192 252 E C 1.882 178.438 176.600 -0.074 0.000 0.983 252 E CA 0.749 57.098 56.400 -0.085 0.000 0.818 252 E CB 0.085 29.734 29.700 -0.085 0.000 0.758 252 E HN 0.228 nan 8.360 nan 0.000 0.467 253 L N 0.260 121.427 121.223 -0.094 0.000 2.162 253 L HA 0.002 4.344 4.340 0.003 0.000 0.205 253 L C 0.419 177.263 176.870 -0.043 0.000 1.086 253 L CA 0.403 55.199 54.840 -0.073 0.000 0.778 253 L CB 0.555 42.554 42.059 -0.099 0.000 0.928 253 L HN -0.093 nan 8.230 nan 0.000 0.446 254 V N 0.391 120.280 119.914 -0.041 0.000 2.357 254 V HA 0.290 4.412 4.120 0.003 0.000 0.281 254 V C -2.389 173.696 176.094 -0.016 0.000 1.015 254 V CA -1.668 60.627 62.300 -0.008 0.000 0.827 254 V CB 0.900 32.747 31.823 0.040 0.000 1.018 254 V HN -0.048 nan 8.190 nan 0.000 0.432 255 P HA 0.196 nan 4.420 nan 0.000 0.261 255 P C 1.137 178.429 177.300 -0.013 0.000 1.183 255 P CA 1.479 64.569 63.100 -0.017 0.000 0.761 255 P CB 0.599 32.292 31.700 -0.011 0.000 0.785 256 G N 1.881 110.669 108.800 -0.019 0.000 2.179 256 G HA2 -0.268 3.693 3.960 0.003 0.000 0.260 256 G HA3 -0.268 3.693 3.960 0.003 0.000 0.260 256 G C 0.349 175.236 174.900 -0.023 0.000 0.977 256 G CA -0.039 45.050 45.100 -0.018 0.000 0.641 256 G HN 0.656 nan 8.290 nan 0.000 0.533 257 V N 1.199 121.104 119.914 -0.016 0.000 2.814 257 V HA 0.407 4.529 4.120 0.003 0.000 0.307 257 V C 1.046 177.129 176.094 -0.018 0.000 1.089 257 V CA 0.920 63.220 62.300 0.000 0.000 1.212 257 V CB 0.872 32.731 31.823 0.059 0.000 0.912 257 V HN 1.564 nan 8.190 nan 0.000 0.497 258 A N 7.907 130.710 122.820 -0.030 0.000 2.303 258 A HA 0.783 5.105 4.320 0.003 0.000 0.317 258 A C -0.621 177.034 177.584 0.119 0.000 1.149 258 A CA -0.634 51.380 52.037 -0.038 0.000 0.822 258 A CB 0.716 19.541 19.000 -0.292 0.000 1.131 258 A HN 0.682 nan 8.150 nan 0.000 0.493 259 I N 2.855 123.483 120.570 0.098 0.000 2.499 259 I HA 0.209 4.381 4.170 0.003 0.000 0.288 259 I C -0.562 175.430 176.117 -0.208 0.000 1.048 259 I CA -0.734 60.603 61.300 0.062 0.000 1.062 259 I CB 1.646 39.625 38.000 -0.035 0.000 1.238 259 I HN 0.903 nan 8.210 nan 0.000 0.426 260 N N 3.876 122.389 118.700 -0.311 0.000 2.467 260 N HA 0.027 4.769 4.740 0.003 0.000 0.262 260 N C 0.881 176.065 175.510 -0.543 0.000 1.234 260 N CA -0.125 52.423 53.050 -0.836 0.000 0.952 260 N CB 0.912 38.990 38.487 -0.681 0.000 1.158 260 N HN 0.589 nan 8.380 nan 0.000 0.463 261 S N 0.737 116.122 115.700 -0.525 0.000 2.423 261 S HA -0.169 4.302 4.470 0.003 0.000 0.231 261 S C 1.699 175.985 174.600 -0.523 0.000 1.014 261 S CA 0.596 58.556 58.200 -0.401 0.000 0.965 261 S CB -0.343 62.702 63.200 -0.259 0.000 0.785 261 S HN 0.705 nan 8.310 nan 0.000 0.495 262 R N 0.420 120.610 120.500 -0.516 0.000 2.152 262 R HA -0.019 4.323 4.340 0.003 0.000 0.232 262 R C 2.226 178.246 176.300 -0.468 0.000 1.117 262 R CA 1.136 56.855 56.100 -0.636 0.000 0.981 262 R CB -0.502 29.559 30.300 -0.398 0.000 0.870 262 R HN 0.486 nan 8.270 nan 0.000 0.451 263 L N 0.829 121.818 121.223 -0.391 0.000 2.079 263 L HA -0.121 4.221 4.340 0.003 0.000 0.210 263 L C 0.275 176.906 176.870 -0.398 0.000 1.081 263 L CA 1.725 56.305 54.840 -0.434 0.000 0.752 263 L CB -0.145 41.516 42.059 -0.663 0.000 0.896 263 L HN -0.006 nan 8.230 nan 0.000 0.433 264 R N 0.421 120.684 120.500 -0.395 0.000 2.368 264 R HA 0.668 5.010 4.340 0.003 0.000 0.302 264 R C -0.594 175.573 176.300 -0.223 0.000 1.002 264 R CA 0.226 56.138 56.100 -0.314 0.000 0.929 264 R CB 1.180 31.298 30.300 -0.304 0.000 1.073 264 R HN 0.271 nan 8.270 nan 0.000 0.464 265 A N 2.299 125.029 122.820 -0.150 0.000 2.401 265 A HA 0.459 4.781 4.320 0.003 0.000 0.310 265 A C -0.549 177.023 177.584 -0.020 0.000 1.075 265 A CA -0.822 51.174 52.037 -0.068 0.000 0.746 265 A CB 1.312 20.286 19.000 -0.042 0.000 1.277 265 A HN 0.730 nan 8.150 nan 0.000 0.425 266 D N 0.329 120.749 120.400 0.032 0.000 2.511 266 D HA 0.227 4.869 4.640 0.003 0.000 0.276 266 D C -0.012 176.387 176.300 0.164 0.000 1.220 266 D CA -0.213 53.849 54.000 0.102 0.000 1.077 266 D CB 0.007 40.852 40.800 0.076 0.000 1.126 266 D HN 0.322 nan 8.370 nan 0.000 0.583 267 D N -0.961 119.585 120.400 0.243 0.000 2.190 267 D HA -0.138 4.504 4.640 0.003 0.000 0.200 267 D C 1.170 177.566 176.300 0.159 0.000 0.992 267 D CA 1.319 55.483 54.000 0.274 0.000 0.854 267 D CB 0.033 40.951 40.800 0.197 0.000 0.936 267 D HN 0.285 nan 8.370 nan 0.000 0.462 268 K N -0.858 119.607 120.400 0.108 0.000 2.358 268 K HA 0.304 4.626 4.320 0.003 0.000 0.197 268 K C 1.284 177.924 176.600 0.067 0.000 1.025 268 K CA 0.540 56.874 56.287 0.078 0.000 1.104 268 K CB 0.988 33.524 32.500 0.059 0.000 0.855 268 K HN 0.195 nan 8.250 nan 0.000 0.531 269 G N 1.879 110.720 108.800 0.070 0.000 2.157 269 G HA2 -0.267 3.695 3.960 0.003 0.000 0.248 269 G HA3 -0.267 3.695 3.960 0.003 0.000 0.248 269 G C -0.225 174.707 174.900 0.054 0.000 0.979 269 G CA -0.032 45.101 45.100 0.055 0.000 0.650 269 G HN 0.200 nan 8.290 nan 0.000 0.529 270 K N 0.868 121.302 120.400 0.056 0.000 2.322 270 K HA 0.624 4.946 4.320 0.003 0.000 0.283 270 K C 0.916 177.549 176.600 0.055 0.000 1.042 270 K CA 0.047 56.372 56.287 0.064 0.000 0.958 270 K CB 0.547 33.087 32.500 0.066 0.000 0.984 270 K HN 0.425 nan 8.250 nan 0.000 0.473 271 R N 1.705 122.254 120.500 0.081 0.000 2.668 271 R HA 0.377 4.719 4.340 0.003 0.000 0.279 271 R C 0.302 176.679 176.300 0.130 0.000 0.976 271 R CA -0.739 55.386 56.100 0.042 0.000 0.978 271 R CB 1.181 31.513 30.300 0.053 0.000 1.133 271 R HN 0.797 nan 8.270 nan 0.000 0.484 272 H N -0.094 118.928 119.070 -0.080 0.000 4.955 272 H HA -0.260 4.297 4.556 0.003 0.000 0.059 272 H C -0.391 174.699 175.328 -0.396 0.000 0.580 272 H CA 2.156 58.075 56.048 -0.215 0.000 0.969 272 H CB -0.949 28.760 29.762 -0.090 0.000 0.469 272 H HN 0.399 nan 8.280 nan 0.000 0.792 273 F N 2.993 122.940 119.950 -0.005 0.000 2.495 273 F HA 0.294 4.823 4.527 0.003 0.000 0.327 273 F C 0.744 176.515 175.800 -0.049 0.000 1.103 273 F CA -0.602 57.346 58.000 -0.087 0.000 0.949 273 F CB 1.348 40.272 39.000 -0.126 0.000 1.142 273 F HN 0.178 nan 8.300 nan 0.000 0.457 274 D N 0.093 120.559 120.400 0.109 0.000 2.414 274 D HA 0.088 4.730 4.640 0.003 0.000 0.259 274 D C 0.902 177.247 176.300 0.075 0.000 1.269 274 D CA -0.449 53.590 54.000 0.065 0.000 1.028 274 D CB 0.205 41.022 40.800 0.028 0.000 1.093 274 D HN 0.324 nan 8.370 nan 0.000 0.545 275 S N -1.043 114.689 115.700 0.053 0.000 2.469 275 S HA -0.078 4.394 4.470 0.003 0.000 0.238 275 S C 0.931 175.553 174.600 0.037 0.000 0.998 275 S CA 0.391 58.617 58.200 0.043 0.000 0.957 275 S CB -0.432 62.790 63.200 0.037 0.000 0.764 275 S HN 0.422 nan 8.310 nan 0.000 0.514 276 N N 0.371 119.095 118.700 0.040 0.000 2.230 276 N HA 0.171 4.913 4.740 0.003 0.000 0.202 276 N C 1.115 176.655 175.510 0.049 0.000 1.119 276 N CA 0.647 53.719 53.050 0.037 0.000 0.851 276 N CB 0.748 39.254 38.487 0.031 0.000 0.990 276 N HN 0.450 nan 8.380 nan 0.000 0.497 277 G N 1.278 110.117 108.800 0.065 0.000 2.148 277 G HA2 -0.316 3.646 3.960 0.003 0.000 0.254 277 G HA3 -0.316 3.646 3.960 0.003 0.000 0.254 277 G C 0.090 175.091 174.900 0.169 0.000 0.981 277 G CA -0.130 45.014 45.100 0.074 0.000 0.670 277 G HN 0.308 nan 8.290 nan 0.000 0.528 278 R N -0.529 120.059 120.500 0.146 0.000 2.297 278 R HA 0.540 4.882 4.340 0.003 0.000 0.308 278 R C 0.379 176.696 176.300 0.028 0.000 1.029 278 R CA -0.942 55.226 56.100 0.115 0.000 0.929 278 R CB 1.188 31.519 30.300 0.051 0.000 1.046 278 R HN 0.203 nan 8.270 nan 0.000 0.461 279 L N 3.814 124.958 121.223 -0.132 0.000 2.513 279 L HA 0.091 4.433 4.340 0.003 0.000 0.272 279 L C -0.378 176.271 176.870 -0.368 0.000 1.187 279 L CA 1.140 55.615 54.840 -0.608 0.000 0.895 279 L CB 0.332 41.970 42.059 -0.701 0.000 1.147 279 L HN 0.562 nan 8.230 nan 0.000 0.483 280 M N 4.195 123.550 119.600 -0.408 0.000 2.444 280 M HA 0.572 5.054 4.480 0.003 0.000 0.319 280 M C 0.928 177.043 176.300 -0.307 0.000 1.183 280 M CA 0.137 55.270 55.300 -0.278 0.000 1.032 280 M CB 1.329 33.789 32.600 -0.234 0.000 1.569 280 M HN 0.905 nan 8.290 nan 0.000 0.468 281 G N 1.433 110.083 108.800 -0.250 0.000 2.697 281 G HA2 -0.208 3.754 3.960 0.003 0.000 0.240 281 G HA3 -0.208 3.754 3.960 0.003 0.000 0.240 281 G C -0.242 174.541 174.900 -0.194 0.000 1.346 281 G CA -0.072 44.879 45.100 -0.249 0.000 0.887 281 G HN 0.798 nan 8.290 nan 0.000 0.569 282 D N -0.520 119.780 120.400 -0.167 0.000 2.366 282 D HA 0.244 4.886 4.640 0.003 0.000 0.205 282 D C 0.698 177.067 176.300 0.115 0.000 1.022 282 D CA 1.987 55.970 54.000 -0.030 0.000 0.868 282 D CB 0.344 41.145 40.800 0.001 0.000 0.953 282 D HN 0.667 nan 8.370 nan 0.000 0.514 283 Y N -1.621 118.646 120.300 -0.056 0.000 2.565 283 Y HA 0.400 4.952 4.550 0.003 0.000 0.330 283 Y C -0.773 175.208 175.900 0.135 0.000 1.150 283 Y CA -1.324 56.834 58.100 0.096 0.000 1.055 283 Y CB 0.893 39.423 38.460 0.116 0.000 1.337 283 Y HN -0.389 nan 8.280 nan 0.000 0.457 284 E N 1.744 122.161 120.200 0.361 0.000 2.338 284 E HA 0.344 4.696 4.350 0.003 0.000 0.272 284 E C -0.622 176.288 176.600 0.516 0.000 1.029 284 E CA 0.308 56.856 56.400 0.246 0.000 0.872 284 E CB 1.284 31.180 29.700 0.328 0.000 1.015 284 E HN 0.795 nan 8.360 nan 0.000 0.417 285 S N 1.961 117.878 115.700 0.361 0.000 2.569 285 S HA 0.357 4.829 4.470 0.003 0.000 0.215 285 S C 0.485 175.336 174.600 0.417 0.000 1.096 285 S CA -0.292 58.225 58.200 0.528 0.000 1.183 285 S CB 0.456 63.904 63.200 0.413 0.000 1.324 285 S HN 0.442 nan 8.310 nan 0.000 0.421 286 G N 0.141 109.068 108.800 0.212 0.000 3.228 286 G HA2 0.227 4.189 3.960 0.003 0.000 0.245 286 G HA3 0.227 4.189 3.960 0.003 0.000 0.245 286 G C -0.248 174.652 174.900 0.000 0.000 1.051 286 G CA -0.297 44.787 45.100 -0.026 0.000 0.809 286 G HN 0.562 nan 8.290 nan 0.000 0.531 287 Y N 1.639 122.137 120.300 0.329 0.000 2.636 287 Y HA 0.375 4.926 4.550 0.003 0.000 0.341 287 Y C 0.396 176.513 175.900 0.361 0.000 1.169 287 Y CA -0.403 57.873 58.100 0.293 0.000 1.498 287 Y CB 0.529 39.169 38.460 0.300 0.000 1.362 287 Y HN 0.122 nan 8.280 nan 0.000 0.494 288 E N 3.629 124.081 120.200 0.420 0.000 2.155 288 E HA 0.373 4.725 4.350 0.003 0.000 0.264 288 E C -0.057 176.757 176.600 0.357 0.000 0.886 288 E CA -0.632 56.044 56.400 0.461 0.000 0.752 288 E CB 0.471 30.451 29.700 0.466 0.000 1.133 288 E HN 0.655 nan 8.360 nan 0.000 0.414 289 R N 1.933 122.619 120.500 0.311 0.000 3.953 289 R HA -0.231 4.110 4.340 0.003 0.000 0.340 289 R C -0.330 176.039 176.300 0.115 0.000 1.195 289 R CA 1.580 57.773 56.100 0.155 0.000 0.929 289 R CB -1.881 28.498 30.300 0.131 0.000 1.402 289 R HN 0.770 nan 8.270 nan 0.000 0.540 290 R N -0.848 119.756 120.500 0.173 0.000 2.716 290 R HA 0.727 5.069 4.340 0.003 0.000 0.271 290 R C -1.303 175.095 176.300 0.162 0.000 1.028 290 R CA -1.174 55.008 56.100 0.136 0.000 0.883 290 R CB 1.401 31.793 30.300 0.152 0.000 1.250 290 R HN -0.009 nan 8.270 nan 0.000 0.465 291 L N 0.813 122.030 121.223 -0.010 0.000 2.371 291 L HA 0.615 4.957 4.340 0.003 0.000 0.262 291 L C -2.311 174.336 176.870 -0.372 0.000 1.006 291 L CA -2.487 52.173 54.840 -0.298 0.000 0.818 291 L CB 2.882 44.567 42.059 -0.623 0.000 1.354 291 L HN 0.601 nan 8.230 nan 0.000 0.415 292 P HA -0.018 nan 4.420 nan 0.000 0.268 292 P C -1.008 176.264 177.300 -0.048 0.000 1.205 292 P CA -0.117 62.699 63.100 -0.474 0.000 0.771 292 P CB 0.647 31.878 31.700 -0.782 0.000 0.858 293 D N 3.409 123.805 120.400 -0.007 0.000 2.425 293 D HA 0.018 4.659 4.640 0.003 0.000 0.247 293 D C -1.476 174.836 176.300 0.019 0.000 1.147 293 D CA -1.441 52.584 54.000 0.041 0.000 0.879 293 D CB 0.893 41.702 40.800 0.014 0.000 1.179 293 D HN 0.125 nan 8.370 nan 0.000 0.456 294 P HA -0.058 nan 4.420 nan 0.000 0.230 294 P C 1.077 178.378 177.300 0.001 0.000 1.158 294 P CA 0.343 63.435 63.100 -0.014 0.000 0.769 294 P CB 0.502 32.148 31.700 -0.091 0.000 0.807 295 V N -0.736 119.171 119.914 -0.012 0.000 2.806 295 V HA 0.063 4.185 4.120 0.003 0.000 0.239 295 V C 1.873 177.960 176.094 -0.012 0.000 1.113 295 V CA 1.243 63.539 62.300 -0.006 0.000 1.137 295 V CB -0.412 31.401 31.823 -0.016 0.000 0.865 295 V HN 0.019 nan 8.190 nan 0.000 0.482 296 K N -0.094 120.296 120.400 -0.018 0.000 2.356 296 K HA 0.090 4.412 4.320 0.003 0.000 0.195 296 K C 0.124 176.703 176.600 -0.034 0.000 1.037 296 K CA 0.542 56.817 56.287 -0.020 0.000 1.014 296 K CB 0.277 32.770 32.500 -0.012 0.000 0.815 296 K HN 0.320 nan 8.250 nan 0.000 0.507 297 D N 0.961 121.329 120.400 -0.054 0.000 2.772 297 D HA 0.113 4.755 4.640 0.003 0.000 0.272 297 D C 0.962 177.161 176.300 -0.168 0.000 1.314 297 D CA 0.007 53.955 54.000 -0.088 0.000 0.835 297 D CB 0.419 41.169 40.800 -0.082 0.000 1.080 297 D HN 0.038 nan 8.370 nan 0.000 0.482 298 L N 0.711 121.838 121.223 -0.160 0.000 2.450 298 L HA -0.152 4.190 4.340 0.003 0.000 0.224 298 L C 2.532 179.207 176.870 -0.324 0.000 1.149 298 L CA 0.849 55.537 54.840 -0.253 0.000 0.816 298 L CB -0.348 41.605 42.059 -0.177 0.000 0.932 298 L HN 0.114 nan 8.230 nan 0.000 0.449 299 K N 0.757 120.994 120.400 -0.270 0.000 2.160 299 K HA -0.186 4.136 4.320 0.003 0.000 0.206 299 K C 1.811 177.918 176.600 -0.821 0.000 1.047 299 K CA 1.950 58.020 56.287 -0.361 0.000 0.930 299 K CB -0.867 31.534 32.500 -0.165 0.000 0.720 299 K HN 0.366 nan 8.250 nan 0.000 0.450 300 V N 0.502 119.955 119.914 -0.767 0.000 2.759 300 V HA -0.171 3.951 4.120 0.003 0.000 0.256 300 V C 2.358 177.941 176.094 -0.851 0.000 1.080 300 V CA 1.946 63.588 62.300 -1.096 0.000 1.101 300 V CB -1.350 29.936 31.823 -0.896 0.000 0.698 300 V HN 0.577 nan 8.190 nan 0.000 0.477 301 T N -2.402 111.823 114.554 -0.548 0.000 3.113 301 T HA -0.088 4.264 4.350 0.003 0.000 0.263 301 T C 1.692 176.268 174.700 -0.207 0.000 1.143 301 T CA 1.367 63.287 62.100 -0.300 0.000 1.090 301 T CB -0.423 68.139 68.868 -0.511 0.000 0.922 301 T HN 0.641 nan 8.240 nan 0.000 0.521 302 Q N -0.020 119.543 119.800 -0.395 0.000 2.389 302 Q HA 0.185 4.527 4.340 0.003 0.000 0.204 302 Q C -0.104 175.978 176.000 0.137 0.000 0.944 302 Q CA 0.313 56.043 55.803 -0.121 0.000 0.908 302 Q CB 0.150 28.840 28.738 -0.079 0.000 1.002 302 Q HN 0.923 nan 8.270 nan 0.000 0.493 303 W N -1.102 120.346 121.300 0.246 0.000 3.029 303 W HA 0.502 5.164 4.660 0.003 0.000 0.339 303 W C -1.164 175.589 176.519 0.391 0.000 1.198 303 W CA -1.295 56.214 57.345 0.274 0.000 1.148 303 W CB 0.452 30.070 29.460 0.264 0.000 1.451 303 W HN -0.326 nan 8.180 nan 0.000 0.564 304 D N 2.125 122.900 120.400 0.625 0.000 2.372 304 D HA 0.167 4.809 4.640 0.003 0.000 0.243 304 D C -0.134 176.677 176.300 0.852 0.000 1.121 304 D CA 0.771 55.102 54.000 0.551 0.000 0.898 304 D CB 0.564 41.571 40.800 0.344 0.000 1.202 304 D HN 0.572 nan 8.370 nan 0.000 0.428 305 W N 0.651 122.279 121.300 0.546 0.000 3.146 305 W HA 0.506 5.168 4.660 0.003 0.000 0.319 305 W C -1.449 175.413 176.519 0.571 0.000 1.258 305 W CA -0.873 56.859 57.345 0.644 0.000 1.189 305 W CB 0.993 30.864 29.460 0.686 0.000 1.412 305 W HN 0.298 nan 8.180 nan 0.000 0.567 306 E N 1.700 122.395 120.200 0.825 0.000 2.278 306 E HA 0.580 4.932 4.350 0.003 0.000 0.272 306 E C -1.322 175.719 176.600 0.735 0.000 0.890 306 E CA -0.473 56.258 56.400 0.553 0.000 0.770 306 E CB 2.226 32.298 29.700 0.621 0.000 1.212 306 E HN 0.641 nan 8.360 nan 0.000 0.415 307 A N 2.885 126.028 122.820 0.538 0.000 2.295 307 A HA 0.658 4.980 4.320 0.003 0.000 0.318 307 A C -0.728 177.139 177.584 0.472 0.000 1.134 307 A CA -0.493 51.901 52.037 0.595 0.000 0.827 307 A CB 0.862 20.173 19.000 0.518 0.000 1.136 307 A HN 0.718 nan 8.150 nan 0.000 0.493 308 C N 1.472 121.086 119.300 0.523 0.000 2.712 308 C HA 0.856 5.317 4.460 0.003 0.000 0.308 308 C C -0.116 175.132 174.990 0.431 0.000 1.201 308 C CA -0.472 58.854 59.018 0.514 0.000 1.554 308 C CB 0.730 28.870 27.740 0.667 0.000 2.117 308 C HN 0.963 nan 8.230 nan 0.000 0.480 309 M N 1.163 120.899 119.600 0.227 0.000 2.531 309 M HA 0.737 5.219 4.480 0.003 0.000 0.286 309 M C -0.497 175.581 176.300 -0.370 0.000 1.232 309 M CA -0.192 55.085 55.300 -0.039 0.000 0.877 309 M CB 2.002 34.576 32.600 -0.043 0.000 1.726 309 M HN 0.617 nan 8.290 nan 0.000 0.463 310 T N -1.092 113.100 114.554 -0.604 0.000 2.943 310 T HA 0.601 4.953 4.350 0.003 0.000 0.284 310 T C 0.780 175.175 174.700 -0.509 0.000 1.015 310 T CA -0.876 60.779 62.100 -0.742 0.000 1.042 310 T CB 1.559 69.802 68.868 -1.041 0.000 1.055 310 T HN 0.719 nan 8.240 nan 0.000 0.500 311 I N 0.771 121.025 120.570 -0.527 0.000 2.277 311 I HA 0.102 4.274 4.170 0.003 0.000 0.243 311 I C -1.517 174.206 176.117 -0.658 0.000 1.094 311 I CA -0.152 60.842 61.300 -0.511 0.000 1.393 311 I CB -0.859 36.895 38.000 -0.412 0.000 1.078 311 I HN 0.462 nan 8.210 nan 0.000 0.417 312 P HA 0.002 nan 4.420 nan 0.000 0.289 312 P C 0.683 177.692 177.300 -0.486 0.000 1.299 312 P CA -0.136 62.479 63.100 -0.809 0.000 0.766 312 P CB 0.467 31.497 31.700 -1.116 0.000 1.226 313 E N -0.292 119.718 120.200 -0.318 0.000 2.072 313 E HA -0.167 4.185 4.350 0.003 0.000 0.191 313 E C 0.049 176.538 176.600 -0.185 0.000 0.985 313 E CA 1.402 57.703 56.400 -0.164 0.000 0.801 313 E CB -0.079 29.613 29.700 -0.013 0.000 0.750 313 E HN 0.262 nan 8.360 nan 0.000 0.452 314 N N 0.401 118.973 118.700 -0.214 0.000 2.884 314 N HA 0.029 4.771 4.740 0.003 0.000 0.211 314 N C -1.977 173.455 175.510 -0.131 0.000 1.442 314 N CA -0.097 52.863 53.050 -0.151 0.000 0.757 314 N CB 0.346 38.850 38.487 0.029 0.000 1.461 314 N HN -0.136 nan 8.380 nan 0.000 0.557 315 Q N 1.053 120.663 119.800 -0.317 0.000 2.269 315 Q HA 0.271 4.613 4.340 0.003 0.000 0.263 315 Q C -0.110 175.736 176.000 -0.257 0.000 0.983 315 Q CA -0.345 55.393 55.803 -0.108 0.000 0.777 315 Q CB 1.150 29.862 28.738 -0.042 0.000 1.273 315 Q HN 0.450 nan 8.270 nan 0.000 0.440 316 W N 1.708 122.960 121.300 -0.080 0.000 2.846 316 W HA 0.263 4.925 4.660 0.003 0.000 0.273 316 W C 1.396 177.835 176.519 -0.132 0.000 1.081 316 W CA 0.543 57.695 57.345 -0.322 0.000 1.692 316 W CB -0.227 28.745 29.460 -0.812 0.000 1.106 316 W HN 0.651 nan 8.180 nan 0.000 0.577 317 G N -0.258 108.627 108.800 0.142 0.000 2.667 317 G HA2 0.058 4.019 3.960 0.003 0.000 0.250 317 G HA3 0.058 4.019 3.960 0.003 0.000 0.250 317 G C -1.362 173.843 174.900 0.509 0.000 1.212 317 G CA -0.590 44.746 45.100 0.394 0.000 0.874 317 G HN 0.064 nan 8.290 nan 0.000 0.561 318 Y N 1.098 121.701 120.300 0.505 0.000 2.650 318 Y HA 0.139 4.690 4.550 0.001 0.000 0.331 318 Y C 0.402 176.536 175.900 0.391 0.000 1.165 318 Y CA 0.209 58.538 58.100 0.382 0.000 1.473 318 Y CB 0.072 38.709 38.460 0.295 0.000 1.224 318 Y HN 0.493 nan 8.280 nan 0.000 0.533 319 H N 7.389 126.306 119.070 -0.255 0.000 2.505 319 H HA 0.200 4.758 4.556 0.002 0.000 0.338 319 H C 0.451 175.426 175.328 -0.588 0.000 1.057 319 H CA -0.560 55.390 56.048 -0.163 0.000 1.202 319 H CB 1.629 31.486 29.762 0.159 0.000 1.466 319 H HN 0.915 nan 8.280 nan 0.000 0.499 320 K N 2.310 122.524 120.400 -0.309 0.000 2.362 320 K HA -0.069 4.252 4.320 0.003 0.000 0.200 320 K C -0.228 176.407 176.600 0.059 0.000 1.046 320 K CA 0.916 57.111 56.287 -0.152 0.000 0.952 320 K CB 0.515 33.074 32.500 0.098 0.000 0.753 320 K HN 0.148 nan 8.250 nan 0.000 0.466 321 D N -0.069 120.549 120.400 0.362 0.000 2.438 321 D HA 0.081 4.723 4.640 0.003 0.000 0.257 321 D C -0.711 175.749 176.300 0.267 0.000 1.148 321 D CA -0.736 53.421 54.000 0.262 0.000 0.902 321 D CB 0.212 41.162 40.800 0.251 0.000 1.062 321 D HN 0.142 nan 8.370 nan 0.000 0.518 322 W N 1.956 123.229 121.300 -0.045 0.000 3.077 322 W HA 0.015 4.678 4.660 0.004 0.000 0.245 322 W C 2.139 178.602 176.519 -0.094 0.000 1.316 322 W CA 0.193 57.475 57.345 -0.103 0.000 1.537 322 W CB -0.632 28.770 29.460 -0.095 0.000 1.131 322 W HN 0.442 nan 8.180 nan 0.000 0.695 323 S N -0.887 114.891 115.700 0.129 0.000 2.515 323 S HA -0.096 4.376 4.470 0.003 0.000 0.231 323 S C 1.664 176.268 174.600 0.008 0.000 0.987 323 S CA 0.649 58.882 58.200 0.056 0.000 0.936 323 S CB -0.537 62.695 63.200 0.054 0.000 0.766 323 S HN 0.291 nan 8.310 nan 0.000 0.528 324 L N 1.691 122.900 121.223 -0.024 0.000 2.395 324 L HA 0.146 4.487 4.340 0.003 0.000 0.218 324 L C 1.274 178.093 176.870 -0.085 0.000 1.130 324 L CA 0.579 55.378 54.840 -0.068 0.000 0.826 324 L CB -0.438 41.550 42.059 -0.118 0.000 0.941 324 L HN 0.585 nan 8.230 nan 0.000 0.451 325 S N -3.048 112.595 115.700 -0.095 0.000 2.671 325 S HA 0.310 4.781 4.470 0.003 0.000 0.277 325 S C -0.997 173.576 174.600 -0.045 0.000 1.165 325 S CA -0.820 57.347 58.200 -0.055 0.000 0.822 325 S CB 1.169 64.314 63.200 -0.091 0.000 1.150 325 S HN 0.014 nan 8.310 nan 0.000 0.479 326 Y N 1.312 121.556 120.300 -0.094 0.000 2.511 326 Y HA 0.472 5.024 4.550 0.004 0.000 0.332 326 Y C -0.523 175.258 175.900 -0.198 0.000 1.177 326 Y CA 0.083 58.117 58.100 -0.110 0.000 1.422 326 Y CB 0.474 38.882 38.460 -0.087 0.000 1.271 326 Y HN 0.547 nan 8.280 nan 0.000 0.550 327 V N 7.632 126.953 119.914 -0.988 0.000 2.357 327 V HA 0.248 4.369 4.120 0.003 0.000 0.284 327 V C -0.335 175.189 176.094 -0.949 0.000 1.018 327 V CA -1.316 60.503 62.300 -0.802 0.000 0.841 327 V CB 1.216 32.756 31.823 -0.471 0.000 0.991 327 V HN 0.665 nan 8.190 nan 0.000 0.437 328 K N 2.778 122.844 120.400 -0.556 0.000 2.436 328 K HA 0.259 4.581 4.320 0.003 0.000 0.275 328 K C 0.747 177.237 176.600 -0.184 0.000 0.999 328 K CA -0.056 56.078 56.287 -0.254 0.000 0.980 328 K CB 0.560 32.984 32.500 -0.127 0.000 0.919 328 K HN 0.873 nan 8.250 nan 0.000 0.484 329 T N -0.082 114.429 114.554 -0.072 0.000 2.828 329 T HA 0.134 4.486 4.350 0.003 0.000 0.290 329 T C -1.851 172.831 174.700 -0.029 0.000 1.019 329 T CA -1.774 60.306 62.100 -0.033 0.000 1.031 329 T CB 1.005 69.883 68.868 0.018 0.000 1.001 329 T HN 0.237 nan 8.240 nan 0.000 0.531 330 P HA -0.003 nan 4.420 nan 0.000 0.215 330 P C 1.577 178.847 177.300 -0.050 0.000 1.153 330 P CA 0.947 64.033 63.100 -0.023 0.000 0.853 330 P CB -0.104 31.601 31.700 0.008 0.000 0.788 331 I N -0.528 120.027 120.570 -0.025 0.000 2.286 331 I HA -0.227 3.944 4.170 0.003 0.000 0.248 331 I C 2.192 178.303 176.117 -0.010 0.000 1.115 331 I CA 1.470 62.760 61.300 -0.016 0.000 1.392 331 I CB -0.611 37.414 38.000 0.042 0.000 1.065 331 I HN 0.010 nan 8.210 nan 0.000 0.418 332 E N 0.217 120.409 120.200 -0.014 0.000 2.110 332 E HA -0.174 4.177 4.350 0.003 0.000 0.193 332 E C 2.311 178.862 176.600 -0.083 0.000 0.988 332 E CA 1.257 57.637 56.400 -0.034 0.000 0.804 332 E CB 0.004 29.714 29.700 0.016 0.000 0.745 332 E HN 0.317 nan 8.360 nan 0.000 0.458 333 V N 1.139 120.999 119.914 -0.089 0.000 2.379 333 V HA -0.214 3.908 4.120 0.003 0.000 0.245 333 V C 2.192 178.201 176.094 -0.142 0.000 1.044 333 V CA 1.320 63.553 62.300 -0.112 0.000 1.036 333 V CB -0.302 31.458 31.823 -0.104 0.000 0.664 333 V HN 0.242 nan 8.190 nan 0.000 0.453 334 I N 0.242 120.711 120.570 -0.169 0.000 2.286 334 I HA -0.257 3.915 4.170 0.003 0.000 0.248 334 I C 2.473 178.451 176.117 -0.231 0.000 1.115 334 I CA 1.845 62.986 61.300 -0.265 0.000 1.392 334 I CB -0.446 37.245 38.000 -0.515 0.000 1.065 334 I HN 0.410 nan 8.210 nan 0.000 0.418 335 D N 1.177 121.417 120.400 -0.268 0.000 2.104 335 D HA -0.218 4.423 4.640 0.003 0.000 0.194 335 D C 2.306 178.356 176.300 -0.417 0.000 0.994 335 D CA 1.569 55.180 54.000 -0.648 0.000 0.830 335 D CB 0.084 40.538 40.800 -0.576 0.000 0.959 335 D HN 0.309 nan 8.370 nan 0.000 0.452 336 R N -0.049 120.305 120.500 -0.244 0.000 2.096 336 R HA -0.050 4.292 4.340 0.003 0.000 0.235 336 R C 2.679 178.871 176.300 -0.180 0.000 1.127 336 R CA 0.775 56.762 56.100 -0.189 0.000 0.968 336 R CB -0.175 30.041 30.300 -0.140 0.000 0.861 336 R HN 0.300 nan 8.270 nan 0.000 0.440 337 I N 0.086 120.557 120.570 -0.165 0.000 2.142 337 I HA -0.285 3.887 4.170 0.003 0.000 0.240 337 I C 2.166 178.197 176.117 -0.144 0.000 1.078 337 I CA 1.296 62.518 61.300 -0.129 0.000 1.343 337 I CB -0.247 37.690 38.000 -0.104 0.000 1.046 337 I HN -0.023 nan 8.210 nan 0.000 0.405 338 V N 0.097 119.900 119.914 -0.186 0.000 2.358 338 V HA -0.335 3.786 4.120 0.003 0.000 0.246 338 V C 2.403 178.244 176.094 -0.423 0.000 1.047 338 V CA 2.249 64.439 62.300 -0.183 0.000 1.035 338 V CB -1.033 30.788 31.823 -0.004 0.000 0.658 338 V HN 0.519 nan 8.190 nan 0.000 0.452 339 H N 0.440 118.973 119.070 -0.896 0.000 2.321 339 H HA -0.253 4.305 4.556 0.003 0.000 0.295 339 H C 2.245 177.413 175.328 -0.268 0.000 1.102 339 H CA 1.826 57.339 56.048 -0.892 0.000 1.266 339 H CB 0.016 29.419 29.762 -0.598 0.000 1.363 339 H HN 0.416 nan 8.280 nan 0.000 0.492 340 A N 0.129 122.959 122.820 0.017 0.000 1.877 340 A HA -0.142 4.180 4.320 0.003 0.000 0.216 340 A C 2.681 180.247 177.584 -0.030 0.000 1.186 340 A CA 1.705 53.764 52.037 0.036 0.000 0.620 340 A CB -0.889 18.026 19.000 -0.142 0.000 0.822 340 A HN 0.344 nan 8.150 nan 0.000 0.443 341 V N 1.003 120.883 119.914 -0.057 0.000 2.343 341 V HA -0.243 3.879 4.120 0.003 0.000 0.247 341 V C 2.982 179.138 176.094 0.103 0.000 1.051 341 V CA 2.337 64.629 62.300 -0.013 0.000 1.036 341 V CB -0.950 30.869 31.823 -0.006 0.000 0.654 341 V HN 0.839 nan 8.190 nan 0.000 0.451 342 S N -0.110 115.661 115.700 0.119 0.000 2.440 342 S HA -0.164 4.308 4.470 0.003 0.000 0.238 342 S C 1.532 176.352 174.600 0.366 0.000 1.010 342 S CA 1.631 59.973 58.200 0.236 0.000 0.972 342 S CB -0.465 62.858 63.200 0.205 0.000 0.774 342 S HN 0.604 nan 8.310 nan 0.000 0.501 343 M N 0.739 120.545 119.600 0.343 0.000 2.560 343 M HA 0.358 4.840 4.480 0.003 0.000 0.297 343 M C 1.142 177.708 176.300 0.443 0.000 1.201 343 M CA 0.298 55.819 55.300 0.369 0.000 0.973 343 M CB 0.652 33.478 32.600 0.376 0.000 1.401 343 M HN 0.491 nan 8.290 nan 0.000 0.497 344 G N 0.714 109.691 108.800 0.296 0.000 2.147 344 G HA2 -0.184 3.778 3.960 0.003 0.000 0.244 344 G HA3 -0.184 3.778 3.960 0.003 0.000 0.244 344 G C 0.104 174.914 174.900 -0.151 0.000 1.005 344 G CA -0.024 45.189 45.100 0.188 0.000 0.713 344 G HN 0.644 nan 8.290 nan 0.000 0.515 345 G N -0.868 107.555 108.800 -0.628 0.000 2.511 345 G HA2 0.613 4.575 3.960 0.003 0.000 0.318 345 G HA3 0.613 4.575 3.960 0.003 0.000 0.318 345 G C -0.386 174.085 174.900 -0.715 0.000 1.210 345 G CA -0.722 43.455 45.100 -1.539 0.000 0.969 345 G HN 0.241 nan 8.290 nan 0.000 0.484 346 N N -0.633 117.762 118.700 -0.510 0.000 2.493 346 N HA 0.616 5.358 4.740 0.003 0.000 0.275 346 N C -0.316 175.112 175.510 -0.136 0.000 1.186 346 N CA -0.321 52.610 53.050 -0.198 0.000 0.978 346 N CB 1.598 40.041 38.487 -0.074 0.000 1.184 346 N HN 0.445 nan 8.380 nan 0.000 0.487 347 M N 1.053 120.630 119.600 -0.040 0.000 2.327 347 M HA 0.495 4.976 4.480 0.003 0.000 0.298 347 M C -1.995 174.308 176.300 0.005 0.000 1.065 347 M CA -0.730 54.575 55.300 0.009 0.000 0.916 347 M CB 1.563 34.144 32.600 -0.032 0.000 1.630 347 M HN 0.162 nan 8.290 nan 0.000 0.442 348 V N 5.432 125.390 119.914 0.072 0.000 2.444 348 V HA 0.588 4.709 4.120 0.003 0.000 0.294 348 V C -0.780 175.385 176.094 0.118 0.000 1.022 348 V CA -0.880 61.440 62.300 0.032 0.000 0.850 348 V CB 1.658 33.532 31.823 0.085 0.000 0.992 348 V HN 0.689 nan 8.190 nan 0.000 0.426 349 V N 4.356 124.305 119.914 0.057 0.000 2.383 349 V HA 0.296 4.418 4.120 0.003 0.000 0.275 349 V C 0.316 176.420 176.094 0.016 0.000 1.036 349 V CA -0.518 61.775 62.300 -0.012 0.000 0.889 349 V CB 1.443 33.228 31.823 -0.063 0.000 0.985 349 V HN 0.944 nan 8.190 nan 0.000 0.459 350 N N 3.698 122.357 118.700 -0.069 0.000 2.529 350 N HA 0.445 5.187 4.740 0.003 0.000 0.278 350 N C -1.229 174.097 175.510 -0.308 0.000 1.146 350 N CA 0.025 53.097 53.050 0.036 0.000 0.980 350 N CB 0.486 38.963 38.487 -0.017 0.000 1.124 350 N HN 0.405 nan 8.380 nan 0.000 0.458 351 F N 0.387 120.512 119.950 0.292 0.000 2.532 351 F HA 0.502 5.031 4.527 0.002 0.000 0.321 351 F C 0.895 176.916 175.800 0.367 0.000 1.089 351 F CA -0.925 57.264 58.000 0.316 0.000 0.926 351 F CB 2.451 41.646 39.000 0.324 0.000 1.168 351 F HN 0.517 nan 8.300 nan 0.000 0.459 352 G N 3.306 112.406 108.800 0.499 0.000 3.378 352 G HA2 0.527 4.489 3.960 0.003 0.000 0.332 352 G HA3 0.527 4.489 3.960 0.003 0.000 0.332 352 G C -3.086 172.011 174.900 0.327 0.000 1.490 352 G CA -1.645 43.742 45.100 0.478 0.000 1.068 352 G HN 0.206 nan 8.290 nan 0.000 0.492 353 P HA 0.009 nan 4.420 nan 0.000 0.267 353 P C 0.363 177.532 177.300 -0.219 0.000 1.200 353 P CA 0.108 62.857 63.100 -0.585 0.000 0.772 353 P CB 0.675 31.522 31.700 -1.423 0.000 0.855 354 Q N 1.114 120.673 119.800 -0.402 0.000 2.474 354 Q HA 0.146 4.488 4.340 0.003 0.000 0.256 354 Q C 1.543 177.469 176.000 -0.124 0.000 1.048 354 Q CA 0.011 55.483 55.803 -0.551 0.000 0.922 354 Q CB 0.155 28.575 28.738 -0.531 0.000 1.288 354 Q HN 0.470 nan 8.270 nan 0.000 0.484 355 A N 2.079 124.783 122.820 -0.194 0.000 1.978 355 A HA -0.230 4.091 4.320 0.003 0.000 0.220 355 A C 1.408 178.884 177.584 -0.180 0.000 1.170 355 A CA 2.009 53.974 52.037 -0.121 0.000 0.636 355 A CB -0.523 18.365 19.000 -0.186 0.000 0.810 355 A HN 0.907 nan 8.150 nan 0.000 0.448 356 D N -2.027 118.278 120.400 -0.158 0.000 2.363 356 D HA 0.226 4.868 4.640 0.003 0.000 0.220 356 D C 1.198 177.474 176.300 -0.041 0.000 0.994 356 D CA 1.044 54.964 54.000 -0.133 0.000 0.890 356 D CB -0.694 40.039 40.800 -0.111 0.000 0.906 356 D HN 0.880 nan 8.370 nan 0.000 0.530 357 G N -0.104 108.725 108.800 0.049 0.000 2.157 357 G HA2 -0.251 3.711 3.960 0.003 0.000 0.248 357 G HA3 -0.251 3.711 3.960 0.003 0.000 0.248 357 G C -0.159 174.805 174.900 0.107 0.000 0.979 357 G CA 0.213 45.381 45.100 0.113 0.000 0.650 357 G HN 0.589 nan 8.290 nan 0.000 0.529 358 D N -0.757 119.596 120.400 -0.078 0.000 2.440 358 D HA 0.720 5.362 4.640 0.003 0.000 0.258 358 D C -0.008 176.066 176.300 -0.377 0.000 1.092 358 D CA -0.726 53.219 54.000 -0.092 0.000 1.016 358 D CB 0.685 41.477 40.800 -0.014 0.000 1.141 358 D HN -0.031 nan 8.370 nan 0.000 0.552 359 F N 0.365 120.192 119.950 -0.205 0.000 2.450 359 F HA 0.370 4.899 4.527 0.002 0.000 0.332 359 F C 1.061 176.793 175.800 -0.114 0.000 1.093 359 F CA -1.027 56.852 58.000 -0.202 0.000 1.003 359 F CB 1.097 39.945 39.000 -0.252 0.000 1.151 359 F HN 0.157 nan 8.300 nan 0.000 0.474 360 R N 3.299 123.851 120.500 0.087 0.000 2.784 360 R HA 0.179 4.521 4.340 0.003 0.000 0.266 360 R C -2.197 174.110 176.300 0.011 0.000 1.044 360 R CA -1.083 55.021 56.100 0.007 0.000 1.151 360 R CB -0.143 30.098 30.300 -0.099 0.000 1.037 360 R HN 0.284 nan 8.270 nan 0.000 0.478 361 P HA -0.127 nan 4.420 nan 0.000 0.218 361 P C 0.311 177.622 177.300 0.018 0.000 1.149 361 P CA 1.278 64.381 63.100 0.006 0.000 0.817 361 P CB 0.167 31.868 31.700 0.001 0.000 0.785 362 E N 0.258 120.455 120.200 -0.005 0.000 2.150 362 E HA -0.155 4.197 4.350 0.003 0.000 0.193 362 E C 2.027 178.706 176.600 0.132 0.000 0.985 362 E CA 1.063 57.507 56.400 0.074 0.000 0.814 362 E CB -0.533 29.257 29.700 0.150 0.000 0.752 362 E HN 0.440 nan 8.360 nan 0.000 0.466 363 E N 0.610 120.889 120.200 0.133 0.000 2.076 363 E HA -0.086 4.266 4.350 0.003 0.000 0.190 363 E C 1.843 178.559 176.600 0.194 0.000 0.979 363 E CA 0.683 57.248 56.400 0.275 0.000 0.807 363 E CB 0.034 30.002 29.700 0.447 0.000 0.761 363 E HN 0.128 nan 8.360 nan 0.000 0.454 364 K N 0.635 121.075 120.400 0.066 0.000 2.057 364 K HA -0.127 4.195 4.320 0.003 0.000 0.207 364 K C 2.168 178.775 176.600 0.012 0.000 1.049 364 K CA 1.146 57.417 56.287 -0.026 0.000 0.931 364 K CB -0.116 32.368 32.500 -0.027 0.000 0.714 364 K HN 0.037 nan 8.250 nan 0.000 0.440 365 A N 1.109 123.956 122.820 0.044 0.000 1.930 365 A HA -0.181 4.141 4.320 0.003 0.000 0.217 365 A C 2.103 179.725 177.584 0.063 0.000 1.175 365 A CA 1.431 53.496 52.037 0.046 0.000 0.627 365 A CB -0.378 18.651 19.000 0.048 0.000 0.815 365 A HN 0.245 nan 8.150 nan 0.000 0.443 366 M N 0.430 120.087 119.600 0.094 0.000 2.086 366 M HA -0.030 4.452 4.480 0.003 0.000 0.261 366 M C 2.149 178.520 176.300 0.118 0.000 1.067 366 M CA 1.887 57.247 55.300 0.099 0.000 1.116 366 M CB -0.702 31.959 32.600 0.102 0.000 1.348 366 M HN 0.351 nan 8.290 nan 0.000 0.407 367 A N -1.255 121.654 122.820 0.148 0.000 1.902 367 A HA -0.147 4.174 4.320 0.003 0.000 0.217 367 A C 2.214 179.820 177.584 0.037 0.000 1.181 367 A CA 2.306 54.395 52.037 0.088 0.000 0.623 367 A CB -1.430 17.521 19.000 -0.082 0.000 0.818 367 A HN 0.585 nan 8.150 nan 0.000 0.443 368 T N 0.230 114.796 114.554 0.021 0.000 2.708 368 T HA -0.026 4.326 4.350 0.003 0.000 0.266 368 T C 2.231 176.967 174.700 0.059 0.000 1.037 368 T CA 1.668 63.783 62.100 0.025 0.000 1.146 368 T CB -0.435 68.442 68.868 0.014 0.000 0.865 368 T HN 0.596 nan 8.240 nan 0.000 0.435 369 A N 1.033 123.897 122.820 0.072 0.000 1.873 369 A HA 0.017 4.339 4.320 0.003 0.000 0.215 369 A C 2.288 179.955 177.584 0.138 0.000 1.186 369 A CA 1.127 53.222 52.037 0.096 0.000 0.616 369 A CB -0.766 18.280 19.000 0.077 0.000 0.823 369 A HN 0.510 nan 8.150 nan 0.000 0.442 370 I N -0.152 120.489 120.570 0.118 0.000 2.163 370 I HA -0.236 3.936 4.170 0.003 0.000 0.243 370 I C 2.718 178.954 176.117 0.199 0.000 1.085 370 I CA 1.214 62.602 61.300 0.147 0.000 1.347 370 I CB -0.691 37.371 38.000 0.104 0.000 1.044 370 I HN 0.401 nan 8.210 nan 0.000 0.408 371 G N 0.817 109.698 108.800 0.136 0.000 2.440 371 G HA2 -0.245 3.716 3.960 0.003 0.000 0.218 371 G HA3 -0.245 3.716 3.960 0.003 0.000 0.218 371 G C 1.737 176.709 174.900 0.119 0.000 1.154 371 G CA 0.660 45.829 45.100 0.115 0.000 0.767 371 G HN 0.318 nan 8.290 nan 0.000 0.552 372 K N -0.948 119.523 120.400 0.120 0.000 2.057 372 K HA -0.140 4.182 4.320 0.003 0.000 0.207 372 K C 2.150 178.826 176.600 0.128 0.000 1.049 372 K CA 1.227 57.573 56.287 0.097 0.000 0.931 372 K CB -0.255 32.303 32.500 0.098 0.000 0.714 372 K HN 0.478 nan 8.250 nan 0.000 0.440 373 W N 1.247 122.583 121.300 0.060 0.000 2.379 373 W HA -0.152 4.510 4.660 0.003 0.000 0.307 373 W C 1.922 178.505 176.519 0.107 0.000 1.200 373 W CA 1.118 58.541 57.345 0.129 0.000 1.297 373 W CB 0.060 29.607 29.460 0.145 0.000 1.140 373 W HN -0.065 nan 8.180 nan 0.000 0.507 374 M N 0.184 119.981 119.600 0.329 0.000 2.279 374 M HA -0.181 4.301 4.480 0.003 0.000 0.264 374 M C 1.692 177.997 176.300 0.009 0.000 1.062 374 M CA 1.658 57.059 55.300 0.167 0.000 1.099 374 M CB -1.954 30.776 32.600 0.216 0.000 1.394 374 M HN 0.199 nan 8.290 nan 0.000 0.426 375 N N 0.446 119.137 118.700 -0.015 0.000 2.188 375 N HA -0.108 4.634 4.740 0.003 0.000 0.184 375 N C 1.805 177.183 175.510 -0.220 0.000 1.018 375 N CA 1.284 54.290 53.050 -0.073 0.000 0.858 375 N CB 0.096 38.550 38.487 -0.055 0.000 0.989 375 N HN 0.255 nan 8.380 nan 0.000 0.426 376 R N -1.676 118.576 120.500 -0.414 0.000 2.075 376 R HA 0.007 4.349 4.340 0.003 0.000 0.226 376 R C 0.720 176.480 176.300 -0.900 0.000 1.114 376 R CA 1.172 56.821 56.100 -0.751 0.000 0.972 376 R CB 0.040 29.658 30.300 -1.137 0.000 0.869 376 R HN 0.379 nan 8.270 nan 0.000 0.437 377 Y N -1.990 117.937 120.300 -0.621 0.000 2.500 377 Y HA 0.303 4.855 4.550 0.003 0.000 0.246 377 Y C 1.760 177.326 175.900 -0.556 0.000 1.146 377 Y CA -0.245 57.399 58.100 -0.760 0.000 1.230 377 Y CB 0.387 37.928 38.460 -1.531 0.000 1.214 377 Y HN 0.063 nan 8.280 nan 0.000 0.526 378 G N 0.544 109.190 108.800 -0.258 0.000 2.479 378 G HA2 -0.306 3.656 3.960 0.003 0.000 0.220 378 G HA3 -0.306 3.656 3.960 0.003 0.000 0.220 378 G C 1.714 176.500 174.900 -0.191 0.000 1.115 378 G CA 0.939 45.902 45.100 -0.227 0.000 0.757 378 G HN 0.348 nan 8.290 nan 0.000 0.560 379 K N 0.556 120.856 120.400 -0.166 0.000 2.211 379 K HA 0.050 4.371 4.320 0.003 0.000 0.204 379 K C 2.393 178.671 176.600 -0.538 0.000 1.047 379 K CA 1.155 57.318 56.287 -0.207 0.000 0.935 379 K CB -0.199 32.197 32.500 -0.174 0.000 0.728 379 K HN 0.234 nan 8.250 nan 0.000 0.452 380 A N -0.178 122.248 122.820 -0.658 0.000 2.251 380 A HA 0.096 4.418 4.320 0.003 0.000 0.209 380 A C 1.545 178.985 177.584 -0.240 0.000 1.187 380 A CA 0.400 51.986 52.037 -0.751 0.000 0.823 380 A CB 0.311 19.023 19.000 -0.480 0.000 0.846 380 A HN 0.147 nan 8.150 nan 0.000 0.486 381 V N -1.979 117.802 119.914 -0.222 0.000 2.950 381 V HA 0.112 4.233 4.120 0.003 0.000 0.231 381 V C 0.418 176.428 176.094 -0.140 0.000 1.205 381 V CA -0.052 62.138 62.300 -0.185 0.000 1.239 381 V CB -0.798 30.851 31.823 -0.290 0.000 1.050 381 V HN 0.427 nan 8.190 nan 0.000 0.498 382 Y N 0.832 121.136 120.300 0.008 0.000 2.610 382 Y HA 0.401 4.953 4.550 0.003 0.000 0.332 382 Y C 1.223 177.139 175.900 0.025 0.000 1.201 382 Y CA -0.018 58.090 58.100 0.014 0.000 1.465 382 Y CB -0.386 38.077 38.460 0.005 0.000 1.283 382 Y HN 0.373 nan 8.280 nan 0.000 0.563 383 A N 0.572 123.514 122.820 0.203 0.000 2.798 383 A HA -0.260 4.062 4.320 0.003 0.000 0.282 383 A C 0.192 177.855 177.584 0.133 0.000 1.464 383 A CA 0.740 52.861 52.037 0.140 0.000 0.844 383 A CB -2.153 16.922 19.000 0.126 0.000 1.006 383 A HN 0.660 nan 8.150 nan 0.000 0.577 384 C N -0.571 118.804 119.300 0.124 0.000 2.407 384 C HA 0.911 5.373 4.460 0.003 0.000 0.366 384 C C 0.444 175.512 174.990 0.131 0.000 1.213 384 C CA -0.143 58.959 59.018 0.140 0.000 2.011 384 C CB 1.652 29.476 27.740 0.140 0.000 2.306 384 C HN 0.749 nan 8.230 nan 0.000 0.527 385 D N -1.968 118.527 120.400 0.157 0.000 2.665 385 D HA 0.210 4.852 4.640 0.003 0.000 0.287 385 D C -1.429 175.009 176.300 0.229 0.000 1.266 385 D CA -0.442 53.665 54.000 0.178 0.000 0.830 385 D CB 0.875 41.776 40.800 0.168 0.000 1.356 385 D HN 0.465 nan 8.370 nan 0.000 0.437 386 Y N 1.221 121.600 120.300 0.132 0.000 2.810 386 Y HA 0.253 4.804 4.550 0.003 0.000 0.332 386 Y C 0.765 176.747 175.900 0.137 0.000 1.243 386 Y CA 0.697 58.883 58.100 0.144 0.000 1.537 386 Y CB 0.658 39.201 38.460 0.137 0.000 1.265 386 Y HN 0.354 nan 8.280 nan 0.000 0.572 387 A N 4.457 127.077 122.820 -0.335 0.000 2.195 387 A HA 0.322 4.643 4.320 0.003 0.000 0.210 387 A C 1.781 179.148 177.584 -0.362 0.000 1.165 387 A CA 0.515 52.387 52.037 -0.274 0.000 0.806 387 A CB -0.902 17.971 19.000 -0.211 0.000 0.847 387 A HN 1.802 nan 8.150 nan 0.000 0.482 388 G N -1.664 106.504 108.800 -1.052 0.000 2.160 388 G HA2 -0.253 3.709 3.960 0.003 0.000 0.251 388 G HA3 -0.253 3.709 3.960 0.003 0.000 0.251 388 G C -0.129 174.679 174.900 -0.155 0.000 1.008 388 G CA 0.384 45.103 45.100 -0.634 0.000 0.724 388 G HN 0.276 nan 8.290 nan 0.000 0.514 389 F N 0.846 120.544 119.950 -0.420 0.000 2.397 389 F HA 0.502 5.031 4.527 0.003 0.000 0.331 389 F C 1.038 176.760 175.800 -0.129 0.000 1.090 389 F CA -1.394 56.381 58.000 -0.375 0.000 1.065 389 F CB 0.935 39.352 39.000 -0.971 0.000 1.184 389 F HN 0.101 nan 8.300 nan 0.000 0.499 390 E N 1.351 121.603 120.200 0.086 0.000 2.415 390 E HA -0.008 4.344 4.350 0.003 0.000 0.263 390 E C -0.323 176.405 176.600 0.213 0.000 0.995 390 E CA -0.253 56.222 56.400 0.125 0.000 0.915 390 E CB 0.532 30.273 29.700 0.069 0.000 0.951 390 E HN 0.235 nan 8.360 nan 0.000 0.449 391 K N 3.307 123.786 120.400 0.132 0.000 2.484 391 K HA -0.082 4.240 4.320 0.003 0.000 0.280 391 K C -0.498 176.022 176.600 -0.134 0.000 1.013 391 K CA 0.634 56.927 56.287 0.010 0.000 1.029 391 K CB 0.436 32.905 32.500 -0.052 0.000 0.902 391 K HN 0.267 nan 8.250 nan 0.000 0.481 392 Q N 2.804 122.342 119.800 -0.438 0.000 2.359 392 Q HA 0.193 4.535 4.340 0.003 0.000 0.275 392 Q C -0.076 175.424 176.000 -0.833 0.000 1.082 392 Q CA -0.718 54.709 55.803 -0.626 0.000 0.849 392 Q CB 1.403 29.668 28.738 -0.789 0.000 1.377 392 Q HN 0.607 nan 8.270 nan 0.000 0.452 393 D N 0.533 120.600 120.400 -0.555 0.000 2.264 393 D HA -0.106 4.535 4.640 0.003 0.000 0.208 393 D C 1.653 177.752 176.300 -0.336 0.000 0.966 393 D CA 0.875 54.654 54.000 -0.368 0.000 0.864 393 D CB 0.117 40.822 40.800 -0.158 0.000 0.933 393 D HN 0.635 nan 8.370 nan 0.000 0.499 394 W N 0.846 122.047 121.300 -0.165 0.000 2.595 394 W HA 0.241 4.903 4.660 0.003 0.000 0.257 394 W C 0.730 177.122 176.519 -0.212 0.000 1.267 394 W CA 0.588 57.831 57.345 -0.170 0.000 1.300 394 W CB -0.264 29.099 29.460 -0.162 0.000 1.120 394 W HN -0.005 nan 8.180 nan 0.000 0.618 395 G N 0.271 108.826 108.800 -0.408 0.000 2.470 395 G HA2 0.207 4.168 3.960 0.003 0.000 0.145 395 G HA3 0.207 4.168 3.960 0.003 0.000 0.145 395 G C -1.998 172.349 174.900 -0.922 0.000 1.223 395 G CA -0.895 43.955 45.100 -0.418 0.000 1.058 395 G HN 0.106 nan 8.290 nan 0.000 0.469 396 Y N -0.446 119.840 120.300 -0.024 0.000 2.499 396 Y HA 0.743 5.295 4.550 0.003 0.000 0.347 396 Y C -0.721 175.201 175.900 0.038 0.000 0.987 396 Y CA -0.872 57.181 58.100 -0.078 0.000 1.044 396 Y CB 1.878 40.362 38.460 0.040 0.000 1.245 396 Y HN 0.527 nan 8.280 nan 0.000 0.461 397 Y N 0.571 121.034 120.300 0.273 0.000 2.334 397 Y HA 0.577 5.129 4.550 0.003 0.000 0.328 397 Y C 0.522 176.529 175.900 0.178 0.000 1.130 397 Y CA -0.760 57.456 58.100 0.194 0.000 1.163 397 Y CB 1.811 40.259 38.460 -0.019 0.000 1.207 397 Y HN 0.592 nan 8.280 nan 0.000 0.471 398 T N 0.363 115.123 114.554 0.343 0.000 2.906 398 T HA 0.625 4.977 4.350 0.003 0.000 0.295 398 T C -1.072 173.776 174.700 0.247 0.000 1.075 398 T CA -1.245 61.024 62.100 0.281 0.000 1.005 398 T CB 2.114 71.143 68.868 0.269 0.000 1.136 398 T HN 0.695 nan 8.240 nan 0.000 0.498 399 R N 0.682 121.293 120.500 0.185 0.000 2.437 399 R HA 0.650 4.991 4.340 0.003 0.000 0.310 399 R C 0.446 176.858 176.300 0.186 0.000 0.955 399 R CA -0.527 55.641 56.100 0.112 0.000 0.851 399 R CB 1.153 31.480 30.300 0.045 0.000 1.161 399 R HN 0.991 nan 8.270 nan 0.000 0.446 400 G N 1.617 110.529 108.800 0.187 0.000 2.557 400 G HA2 0.115 4.077 3.960 0.003 0.000 0.292 400 G HA3 0.115 4.077 3.960 0.003 0.000 0.292 400 G C 0.086 175.063 174.900 0.129 0.000 1.237 400 G CA -0.535 44.709 45.100 0.240 0.000 0.978 400 G HN 0.645 nan 8.290 nan 0.000 0.498 401 K N -0.634 119.841 120.400 0.125 0.000 2.288 401 K HA -0.043 4.279 4.320 0.003 0.000 0.201 401 K C 0.761 177.399 176.600 0.063 0.000 1.048 401 K CA 0.845 57.185 56.287 0.088 0.000 0.956 401 K CB 0.033 32.584 32.500 0.084 0.000 0.746 401 K HN 0.409 nan 8.250 nan 0.000 0.461 402 N N 1.378 120.111 118.700 0.055 0.000 2.453 402 N HA 0.013 4.755 4.740 0.003 0.000 0.270 402 N C -1.149 174.365 175.510 0.006 0.000 1.195 402 N CA -0.120 52.948 53.050 0.030 0.000 0.902 402 N CB 0.757 39.261 38.487 0.029 0.000 1.186 402 N HN -0.019 nan 8.380 nan 0.000 0.510 403 D N 0.218 120.622 120.400 0.007 0.000 2.882 403 D HA -0.177 4.465 4.640 0.003 0.000 0.229 403 D C -0.522 175.730 176.300 -0.080 0.000 1.167 403 D CA 1.168 55.158 54.000 -0.017 0.000 0.759 403 D CB -1.140 39.659 40.800 -0.002 0.000 1.088 403 D HN 0.466 nan 8.370 nan 0.000 0.425 404 E N -0.505 119.616 120.200 -0.131 0.000 2.413 404 E HA 0.281 4.633 4.350 0.003 0.000 0.263 404 E C 0.211 176.560 176.600 -0.418 0.000 1.015 404 E CA 0.058 56.258 56.400 -0.333 0.000 0.916 404 E CB 0.856 30.249 29.700 -0.512 0.000 0.947 404 E HN -0.014 nan 8.360 nan 0.000 0.440 405 V N 4.040 123.677 119.914 -0.461 0.000 2.378 405 V HA 0.245 4.367 4.120 0.003 0.000 0.288 405 V C -1.113 174.748 176.094 -0.388 0.000 1.016 405 V CA -0.774 61.297 62.300 -0.381 0.000 0.840 405 V CB 0.240 31.840 31.823 -0.373 0.000 0.994 405 V HN 0.543 nan 8.190 nan 0.000 0.431 406 Y N 4.411 124.720 120.300 0.016 0.000 2.330 406 Y HA 0.614 5.166 4.550 0.003 0.000 0.336 406 Y C 0.406 176.346 175.900 0.066 0.000 1.036 406 Y CA -0.796 57.323 58.100 0.032 0.000 1.125 406 Y CB 1.481 39.971 38.460 0.051 0.000 1.194 406 Y HN 0.493 nan 8.280 nan 0.000 0.469 407 M N 4.186 123.848 119.600 0.104 0.000 2.080 407 M HA 0.405 4.887 4.480 0.003 0.000 0.350 407 M C -1.121 175.150 176.300 -0.048 0.000 1.173 407 M CA -0.636 54.622 55.300 -0.069 0.000 1.052 407 M CB 0.815 33.099 32.600 -0.526 0.000 1.577 407 M HN 0.292 nan 8.290 nan 0.000 0.455 408 V N 4.933 124.938 119.914 0.153 0.000 2.311 408 V HA 0.298 4.420 4.120 0.003 0.000 0.275 408 V C -0.072 176.054 176.094 0.052 0.000 1.022 408 V CA -0.795 61.552 62.300 0.080 0.000 0.830 408 V CB 1.124 33.139 31.823 0.319 0.000 1.012 408 V HN 0.579 nan 8.190 nan 0.000 0.452 409 V N 5.840 125.499 119.914 -0.425 0.000 2.364 409 V HA 0.354 4.475 4.120 0.003 0.000 0.272 409 V C 0.285 176.107 176.094 -0.452 0.000 1.036 409 V CA 0.193 62.233 62.300 -0.433 0.000 0.880 409 V CB 0.867 32.054 31.823 -1.060 0.000 0.991 409 V HN 0.807 nan 8.190 nan 0.000 0.460 410 F N 1.698 121.595 119.950 -0.089 0.000 2.653 410 F HA 0.319 4.848 4.527 0.003 0.000 0.288 410 F C 1.056 176.829 175.800 -0.044 0.000 1.121 410 F CA -0.039 57.926 58.000 -0.057 0.000 1.384 410 F CB 0.639 39.620 39.000 -0.032 0.000 1.115 410 F HN 0.428 nan 8.300 nan 0.000 0.599 411 N N 1.278 120.054 118.700 0.126 0.000 2.524 411 N HA 0.152 4.894 4.740 0.003 0.000 0.261 411 N C -1.031 174.501 175.510 0.037 0.000 0.998 411 N CA -0.282 52.806 53.050 0.062 0.000 0.915 411 N CB 1.598 40.107 38.487 0.037 0.000 1.187 411 N HN 0.032 nan 8.380 nan 0.000 0.507 412 Q N 3.217 123.006 119.800 -0.018 0.000 2.307 412 Q HA 0.293 4.635 4.340 0.003 0.000 0.259 412 Q C -2.279 173.637 176.000 -0.141 0.000 0.998 412 Q CA -1.175 54.601 55.803 -0.044 0.000 0.923 412 Q CB 0.726 29.436 28.738 -0.046 0.000 1.196 412 Q HN 0.336 nan 8.270 nan 0.000 0.416 413 P HA 0.005 nan 4.420 nan 0.000 0.276 413 P C -0.543 176.705 177.300 -0.086 0.000 1.230 413 P CA -0.036 63.040 63.100 -0.040 0.000 0.776 413 P CB 0.619 32.355 31.700 0.060 0.000 0.888 414 Y N 0.945 121.275 120.300 0.050 0.000 2.403 414 Y HA -0.187 4.365 4.550 0.003 0.000 0.291 414 Y C 2.727 178.648 175.900 0.035 0.000 1.143 414 Y CA 1.839 59.962 58.100 0.038 0.000 1.257 414 Y CB -0.746 37.732 38.460 0.031 0.000 0.984 414 Y HN 0.413 nan 8.280 nan 0.000 0.550 415 S N -0.268 115.532 115.700 0.167 0.000 2.474 415 S HA -0.198 4.274 4.470 0.003 0.000 0.235 415 S C 0.920 175.568 174.600 0.079 0.000 0.997 415 S CA 1.011 59.278 58.200 0.112 0.000 0.949 415 S CB -0.421 62.837 63.200 0.097 0.000 0.766 415 S HN 0.593 nan 8.310 nan 0.000 0.517 416 E N -0.624 119.614 120.200 0.064 0.000 3.170 416 E HA -0.197 4.154 4.350 0.003 0.000 0.284 416 E C -0.290 176.326 176.600 0.027 0.000 0.967 416 E CA 0.606 57.027 56.400 0.036 0.000 0.919 416 E CB -1.118 28.604 29.700 0.037 0.000 1.469 416 E HN 0.642 nan 8.360 nan 0.000 0.444 417 R N 0.058 120.581 120.500 0.037 0.000 2.575 417 R HA 0.520 4.861 4.340 0.003 0.000 0.293 417 R C -0.783 175.538 176.300 0.034 0.000 0.983 417 R CA -0.616 55.505 56.100 0.034 0.000 0.887 417 R CB 1.335 31.669 30.300 0.056 0.000 1.184 417 R HN -0.071 nan 8.270 nan 0.000 0.445 418 L N 4.823 126.027 121.223 -0.032 0.000 2.262 418 L HA 0.450 4.792 4.340 0.003 0.000 0.288 418 L C -0.109 176.807 176.870 0.076 0.000 1.035 418 L CA -0.507 54.257 54.840 -0.127 0.000 0.820 418 L CB 0.950 42.661 42.059 -0.580 0.000 1.204 418 L HN 0.479 nan 8.230 nan 0.000 0.424 419 I N 3.993 124.758 120.570 0.326 0.000 2.598 419 I HA 0.058 4.229 4.170 0.003 0.000 0.284 419 I C -0.175 176.269 176.117 0.545 0.000 1.140 419 I CA 0.120 61.639 61.300 0.364 0.000 1.420 419 I CB 0.730 38.903 38.000 0.288 0.000 1.387 419 I HN 0.253 nan 8.210 nan 0.000 0.553 420 V N 6.268 126.453 119.914 0.451 0.000 2.376 420 V HA 0.442 4.564 4.120 0.003 0.000 0.287 420 V C 0.332 176.709 176.094 0.471 0.000 1.015 420 V CA -0.741 61.908 62.300 0.581 0.000 0.834 420 V CB 1.239 33.374 31.823 0.520 0.000 1.001 420 V HN 0.756 nan 8.190 nan 0.000 0.428 421 K N 1.900 122.540 120.400 0.399 0.000 2.263 421 K HA 0.714 5.036 4.320 0.003 0.000 0.272 421 K C 0.226 176.850 176.600 0.039 0.000 1.033 421 K CA -0.373 56.031 56.287 0.195 0.000 0.884 421 K CB 1.042 33.614 32.500 0.120 0.000 1.107 421 K HN 0.844 nan 8.250 nan 0.000 0.460 422 T N 1.078 115.607 114.554 -0.042 0.000 2.913 422 T HA 0.630 4.982 4.350 0.003 0.000 0.287 422 T C -2.276 172.172 174.700 -0.420 0.000 1.008 422 T CA -1.812 60.053 62.100 -0.392 0.000 1.067 422 T CB 1.076 69.879 68.868 -0.108 0.000 0.996 422 T HN 0.395 nan 8.240 nan 0.000 0.513 423 P HA 0.352 nan 4.420 nan 0.000 0.272 423 P C -0.148 177.024 177.300 -0.214 0.000 1.240 423 P CA -0.478 62.402 63.100 -0.367 0.000 0.791 423 P CB -0.018 31.441 31.700 -0.401 0.000 0.978 424 K N 0.604 120.924 120.400 -0.133 0.000 2.472 424 K HA 0.378 4.700 4.320 0.003 0.000 0.280 424 K C 1.267 177.825 176.600 -0.070 0.000 1.028 424 K CA 0.291 56.529 56.287 -0.082 0.000 1.045 424 K CB -1.593 30.873 32.500 -0.056 0.000 0.902 424 K HN 0.972 nan 8.250 nan 0.000 0.478 425 G N 0.547 109.319 108.800 -0.047 0.000 2.176 425 G HA2 -0.148 3.814 3.960 0.003 0.000 0.253 425 G HA3 -0.148 3.814 3.960 0.003 0.000 0.253 425 G C 0.039 174.926 174.900 -0.023 0.000 0.979 425 G CA 0.183 45.267 45.100 -0.028 0.000 0.641 425 G HN 0.759 nan 8.290 nan 0.000 0.530 426 I N 2.149 122.695 120.570 -0.040 0.000 2.404 426 I HA 0.565 4.737 4.170 0.003 0.000 0.293 426 I C 0.644 176.789 176.117 0.048 0.000 0.992 426 I CA -0.316 60.972 61.300 -0.019 0.000 1.149 426 I CB 1.066 39.008 38.000 -0.096 0.000 1.315 426 I HN 0.279 nan 8.210 nan 0.000 0.446 427 T N 2.542 117.140 114.554 0.075 0.000 2.908 427 T HA 0.690 5.042 4.350 0.003 0.000 0.290 427 T C -0.367 174.342 174.700 0.015 0.000 1.034 427 T CA -0.765 61.416 62.100 0.135 0.000 1.010 427 T CB 2.162 71.109 68.868 0.131 0.000 1.068 427 T HN 0.157 nan 8.240 nan 0.000 0.481 428 V N 3.154 122.954 119.914 -0.191 0.000 2.385 428 V HA 0.224 4.346 4.120 0.003 0.000 0.269 428 V C 1.299 177.264 176.094 -0.215 0.000 1.043 428 V CA -0.263 61.827 62.300 -0.350 0.000 0.906 428 V CB 0.699 32.049 31.823 -0.789 0.000 0.995 428 V HN 0.987 nan 8.190 nan 0.000 0.467 429 E N 3.208 123.341 120.200 -0.111 0.000 2.076 429 E HA 0.059 4.411 4.350 0.003 0.000 0.190 429 E C 0.692 177.252 176.600 -0.068 0.000 0.979 429 E CA 0.777 57.141 56.400 -0.062 0.000 0.807 429 E CB 0.478 30.154 29.700 -0.041 0.000 0.761 429 E HN 0.548 nan 8.360 nan 0.000 0.454 430 K N -1.094 119.255 120.400 -0.086 0.000 2.587 430 K HA 0.512 4.834 4.320 0.003 0.000 0.276 430 K C -1.999 174.552 176.600 -0.081 0.000 0.956 430 K CA -0.350 55.895 56.287 -0.069 0.000 0.857 430 K CB 2.247 34.718 32.500 -0.047 0.000 1.431 430 K HN -0.009 nan 8.250 nan 0.000 0.420 431 A N 1.374 124.154 122.820 -0.067 0.000 2.386 431 A HA 0.773 5.095 4.320 0.003 0.000 0.311 431 A C -1.218 176.342 177.584 -0.039 0.000 1.068 431 A CA -0.489 51.511 52.037 -0.062 0.000 0.743 431 A CB 1.830 20.789 19.000 -0.069 0.000 1.258 431 A HN 0.502 nan 8.150 nan 0.000 0.429 432 T N 2.016 116.554 114.554 -0.027 0.000 2.971 432 T HA 0.407 4.759 4.350 0.003 0.000 0.304 432 T C -0.853 173.855 174.700 0.012 0.000 1.038 432 T CA -0.406 61.688 62.100 -0.010 0.000 1.007 432 T CB 1.189 70.053 68.868 -0.007 0.000 1.055 432 T HN 0.626 nan 8.240 nan 0.000 0.451 433 L N 4.158 125.386 121.223 0.009 0.000 2.477 433 L HA 0.255 4.596 4.340 0.003 0.000 0.272 433 L C 1.205 178.102 176.870 0.044 0.000 1.157 433 L CA -0.122 54.737 54.840 0.031 0.000 0.889 433 L CB 0.252 42.307 42.059 -0.007 0.000 1.158 433 L HN 0.701 nan 8.230 nan 0.000 0.473 434 L N 3.982 125.259 121.223 0.090 0.000 2.012 434 L HA -0.167 4.175 4.340 0.003 0.000 0.210 434 L C 2.296 179.170 176.870 0.007 0.000 1.073 434 L CA 2.508 57.395 54.840 0.079 0.000 0.748 434 L CB -0.680 41.456 42.059 0.128 0.000 0.891 434 L HN 0.962 nan 8.230 nan 0.000 0.431 435 T N -4.527 110.020 114.554 -0.012 0.000 2.777 435 T HA -0.161 4.191 4.350 0.003 0.000 0.266 435 T C 1.681 176.340 174.700 -0.068 0.000 1.040 435 T CA 1.738 63.781 62.100 -0.096 0.000 1.141 435 T CB -1.146 67.639 68.868 -0.137 0.000 0.868 435 T HN 0.544 nan 8.240 nan 0.000 0.444 436 T N -2.458 112.071 114.554 -0.043 0.000 3.037 436 T HA 0.475 4.827 4.350 0.003 0.000 0.252 436 T C 2.006 176.688 174.700 -0.030 0.000 1.073 436 T CA 0.760 62.835 62.100 -0.041 0.000 1.091 436 T CB -0.319 68.524 68.868 -0.043 0.000 0.935 436 T HN 1.005 nan 8.240 nan 0.000 0.488 437 G N 2.407 111.195 108.800 -0.020 0.000 2.179 437 G HA2 -0.283 3.679 3.960 0.003 0.000 0.260 437 G HA3 -0.283 3.679 3.960 0.003 0.000 0.260 437 G C -0.099 174.791 174.900 -0.016 0.000 0.977 437 G CA 0.256 45.348 45.100 -0.013 0.000 0.641 437 G HN 1.084 nan 8.290 nan 0.000 0.533 438 E N 0.865 121.052 120.200 -0.021 0.000 2.392 438 E HA 0.368 4.719 4.350 0.003 0.000 0.264 438 E C -0.210 176.377 176.600 -0.022 0.000 1.024 438 E CA -0.116 56.270 56.400 -0.024 0.000 0.903 438 E CB 0.767 30.448 29.700 -0.032 0.000 0.963 438 E HN 0.219 nan 8.360 nan 0.000 0.432 439 D N 2.681 123.068 120.400 -0.021 0.000 2.389 439 D HA 0.124 4.766 4.640 0.003 0.000 0.247 439 D C -0.696 175.590 176.300 -0.023 0.000 1.128 439 D CA -0.206 53.782 54.000 -0.020 0.000 0.884 439 D CB 0.577 41.367 40.800 -0.017 0.000 1.194 439 D HN 0.325 nan 8.370 nan 0.000 0.441 440 I N 3.199 123.754 120.570 -0.025 0.000 2.406 440 I HA 0.147 4.319 4.170 0.003 0.000 0.290 440 I C 0.246 176.349 176.117 -0.022 0.000 0.999 440 I CA -0.624 60.660 61.300 -0.027 0.000 1.124 440 I CB 1.399 39.380 38.000 -0.032 0.000 1.289 440 I HN 0.370 nan 8.210 nan 0.000 0.441 441 T N 5.758 120.304 114.554 -0.014 0.000 2.867 441 T HA 0.250 4.602 4.350 0.003 0.000 0.297 441 T C 0.259 174.963 174.700 0.006 0.000 0.989 441 T CA -0.096 62.003 62.100 -0.001 0.000 1.159 441 T CB 0.413 69.285 68.868 0.006 0.000 0.928 441 T HN 0.284 nan 8.240 nan 0.000 0.538 442 V N 4.775 124.699 119.914 0.017 0.000 2.409 442 V HA 0.419 4.541 4.120 0.003 0.000 0.291 442 V C -0.048 176.111 176.094 0.109 0.000 1.020 442 V CA -0.812 61.515 62.300 0.045 0.000 0.848 442 V CB 1.717 33.529 31.823 -0.019 0.000 0.990 442 V HN 0.682 nan 8.190 nan 0.000 0.430 443 V N 3.780 123.783 119.914 0.149 0.000 2.409 443 V HA 0.374 4.496 4.120 0.003 0.000 0.291 443 V C 0.143 176.350 176.094 0.188 0.000 1.020 443 V CA -0.717 61.666 62.300 0.138 0.000 0.848 443 V CB 1.716 33.589 31.823 0.082 0.000 0.990 443 V HN 0.956 nan 8.190 nan 0.000 0.430 444 E N 2.442 122.728 120.200 0.144 0.000 2.324 444 E HA 0.172 4.523 4.350 0.003 0.000 0.271 444 E C 0.890 177.453 176.600 -0.061 0.000 1.028 444 E CA 0.441 56.815 56.400 -0.042 0.000 0.890 444 E CB 1.068 30.719 29.700 -0.082 0.000 1.004 444 E HN 0.920 nan 8.360 nan 0.000 0.431 445 T N 0.124 114.612 114.554 -0.110 0.000 3.026 445 T HA 0.135 4.486 4.350 0.003 0.000 0.245 445 T C 0.837 175.495 174.700 -0.069 0.000 1.004 445 T CA 0.280 62.349 62.100 -0.051 0.000 1.069 445 T CB 0.695 69.557 68.868 -0.010 0.000 1.005 445 T HN 0.405 nan 8.240 nan 0.000 0.472 446 T N 0.028 114.511 114.554 -0.119 0.000 2.653 446 T HA 0.379 4.731 4.350 0.003 0.000 0.306 446 T C -1.716 172.896 174.700 -0.147 0.000 1.426 446 T CA -0.844 61.196 62.100 -0.100 0.000 1.008 446 T CB 1.274 70.107 68.868 -0.058 0.000 1.692 446 T HN 0.056 nan 8.240 nan 0.000 0.483 447 R N 1.911 122.348 120.500 -0.104 0.000 2.486 447 R HA 0.053 4.395 4.340 0.003 0.000 0.303 447 R C 0.475 176.702 176.300 -0.122 0.000 0.958 447 R CA 1.402 57.440 56.100 -0.103 0.000 1.077 447 R CB -1.377 28.885 30.300 -0.064 0.000 0.921 447 R HN 0.890 nan 8.270 nan 0.000 0.406 448 N N 1.208 119.817 118.700 -0.151 0.000 2.708 448 N HA -0.274 4.468 4.740 0.003 0.000 0.251 448 N C -0.588 174.847 175.510 -0.124 0.000 1.123 448 N CA 1.241 54.221 53.050 -0.118 0.000 0.739 448 N CB -0.442 38.002 38.487 -0.073 0.000 1.113 448 N HN 0.677 nan 8.380 nan 0.000 0.561 449 E N -0.226 119.808 120.200 -0.275 0.000 2.314 449 E HA 0.505 4.857 4.350 0.003 0.000 0.272 449 E C -1.491 174.898 176.600 -0.352 0.000 0.884 449 E CA -0.681 55.623 56.400 -0.159 0.000 0.753 449 E CB 1.271 30.947 29.700 -0.041 0.000 1.213 449 E HN 0.143 nan 8.360 nan 0.000 0.432 450 Y N 1.198 121.553 120.300 0.091 0.000 2.553 450 Y HA 0.406 4.958 4.550 0.003 0.000 0.347 450 Y C -0.216 175.737 175.900 0.089 0.000 1.019 450 Y CA -1.198 56.951 58.100 0.081 0.000 1.032 450 Y CB 1.865 40.377 38.460 0.087 0.000 1.284 450 Y HN 0.397 nan 8.280 nan 0.000 0.466 451 N N 1.153 119.987 118.700 0.223 0.000 2.437 451 N HA 0.384 5.126 4.740 0.003 0.000 0.259 451 N C -1.300 174.278 175.510 0.113 0.000 0.983 451 N CA -0.328 52.810 53.050 0.146 0.000 0.937 451 N CB 1.743 40.289 38.487 0.098 0.000 1.122 451 N HN 0.308 nan 8.380 nan 0.000 0.499 452 V N 1.981 121.930 119.914 0.058 0.000 2.383 452 V HA 0.239 4.361 4.120 0.003 0.000 0.275 452 V C 0.547 176.620 176.094 -0.035 0.000 1.036 452 V CA -0.563 61.730 62.300 -0.012 0.000 0.889 452 V CB 1.151 32.924 31.823 -0.083 0.000 0.985 452 V HN 0.578 nan 8.190 nan 0.000 0.459 453 S N 3.610 119.299 115.700 -0.018 0.000 2.572 453 S HA 0.288 4.760 4.470 0.003 0.000 0.279 453 S C 0.244 174.826 174.600 -0.030 0.000 1.341 453 S CA -0.549 57.642 58.200 -0.016 0.000 1.043 453 S CB 1.328 64.522 63.200 -0.009 0.000 0.887 453 S HN 0.802 nan 8.310 nan 0.000 0.516 454 V N 0.822 120.724 119.914 -0.020 0.000 3.185 454 V HA 0.373 4.495 4.120 0.003 0.000 0.305 454 V C -2.487 173.572 176.094 -0.058 0.000 1.090 454 V CA -1.941 60.352 62.300 -0.012 0.000 1.107 454 V CB -0.830 30.996 31.823 0.004 0.000 1.061 454 V HN 0.564 nan 8.190 nan 0.000 0.480 455 P HA 0.233 nan 4.420 nan 0.000 0.269 455 P C 0.178 177.411 177.300 -0.112 0.000 1.215 455 P CA -0.240 62.771 63.100 -0.149 0.000 0.780 455 P CB 0.453 31.990 31.700 -0.272 0.000 0.898 456 K N 0.887 121.238 120.400 -0.082 0.000 2.063 456 K HA -0.118 4.204 4.320 0.003 0.000 0.208 456 K C 0.348 176.907 176.600 -0.067 0.000 1.048 456 K CA 1.651 57.903 56.287 -0.059 0.000 0.928 456 K CB -0.156 32.317 32.500 -0.045 0.000 0.713 456 K HN 0.386 nan 8.250 nan 0.000 0.442 457 K N 1.506 121.853 120.400 -0.088 0.000 2.240 457 K HA 0.125 4.447 4.320 0.003 0.000 0.271 457 K C -0.701 175.817 176.600 -0.136 0.000 1.018 457 K CA -0.681 55.553 56.287 -0.088 0.000 0.874 457 K CB 1.133 33.587 32.500 -0.076 0.000 1.098 457 K HN -0.014 nan 8.250 nan 0.000 0.458 458 N N 3.850 122.482 118.700 -0.114 0.000 2.411 458 N HA -0.015 4.727 4.740 0.003 0.000 0.265 458 N C -1.749 173.669 175.510 -0.154 0.000 1.266 458 N CA -1.142 51.823 53.050 -0.142 0.000 0.889 458 N CB 0.886 39.331 38.487 -0.071 0.000 1.069 458 N HN 0.340 nan 8.380 nan 0.000 0.476 459 P HA 0.049 nan 4.420 nan 0.000 0.222 459 P C 0.558 177.843 177.300 -0.025 0.000 1.147 459 P CA 1.038 64.038 63.100 -0.167 0.000 0.790 459 P CB 0.048 31.569 31.700 -0.299 0.000 0.780 460 G N -0.314 108.484 108.800 -0.004 0.000 2.155 460 G HA2 -0.246 3.716 3.960 0.003 0.000 0.257 460 G HA3 -0.246 3.716 3.960 0.003 0.000 0.257 460 G C -0.087 174.863 174.900 0.084 0.000 0.983 460 G CA 0.508 45.632 45.100 0.039 0.000 0.676 460 G HN 0.560 nan 8.290 nan 0.000 0.528 461 E N -1.528 118.746 120.200 0.124 0.000 2.423 461 E HA 0.561 4.912 4.350 0.003 0.000 0.280 461 E C -3.302 173.382 176.600 0.139 0.000 1.030 461 E CA -2.455 54.038 56.400 0.155 0.000 0.812 461 E CB 0.862 30.711 29.700 0.249 0.000 1.313 461 E HN 0.008 nan 8.360 nan 0.000 0.456 462 P HA 0.020 nan 4.420 nan 0.000 0.262 462 P C -1.357 175.786 177.300 -0.261 0.000 1.182 462 P CA 0.619 63.525 63.100 -0.322 0.000 0.761 462 P CB -0.227 30.975 31.700 -0.830 0.000 0.795 463 Y N 0.394 120.401 120.300 -0.490 0.000 2.669 463 Y HA 0.782 5.333 4.550 0.003 0.000 0.335 463 Y C -1.397 174.238 175.900 -0.441 0.000 1.116 463 Y CA -1.595 56.101 58.100 -0.672 0.000 1.081 463 Y CB 0.810 39.107 38.460 -0.272 0.000 1.297 463 Y HN 0.028 nan 8.280 nan 0.000 0.484 464 V N 3.039 122.896 119.914 -0.095 0.000 2.487 464 V HA 0.443 4.565 4.120 0.003 0.000 0.298 464 V C -0.476 175.703 176.094 0.140 0.000 1.028 464 V CA -0.775 61.527 62.300 0.004 0.000 0.860 464 V CB 1.504 33.365 31.823 0.064 0.000 0.991 464 V HN 0.682 nan 8.190 nan 0.000 0.427 465 I N 4.123 124.723 120.570 0.051 0.000 2.362 465 I HA 0.417 4.589 4.170 0.003 0.000 0.289 465 I C -0.025 176.120 176.117 0.046 0.000 0.994 465 I CA -0.330 60.995 61.300 0.041 0.000 1.158 465 I CB 1.735 39.708 38.000 -0.045 0.000 1.315 465 I HN 0.639 nan 8.210 nan 0.000 0.451 466 Q N 6.920 126.756 119.800 0.060 0.000 2.274 466 Q HA 0.539 4.881 4.340 0.003 0.000 0.256 466 Q C -1.497 174.447 176.000 -0.093 0.000 0.927 466 Q CA -0.592 55.206 55.803 -0.008 0.000 0.939 466 Q CB 1.315 30.082 28.738 0.048 0.000 1.201 466 Q HN 0.602 nan 8.270 nan 0.000 0.426 467 L N 3.598 124.723 121.223 -0.163 0.000 2.322 467 L HA 0.509 4.851 4.340 0.003 0.000 0.279 467 L C -0.221 176.559 176.870 -0.149 0.000 1.036 467 L CA -0.691 54.065 54.840 -0.139 0.000 0.807 467 L CB 1.551 43.534 42.059 -0.127 0.000 1.226 467 L HN 0.537 nan 8.230 nan 0.000 0.433 468 K N 2.970 123.305 120.400 -0.108 0.000 2.240 468 K HA 0.574 4.895 4.320 0.003 0.000 0.271 468 K C -0.919 175.639 176.600 -0.069 0.000 1.018 468 K CA -0.548 55.687 56.287 -0.086 0.000 0.874 468 K CB 1.452 33.914 32.500 -0.063 0.000 1.098 468 K HN 0.472 nan 8.250 nan 0.000 0.458 469 V N 1.290 121.176 119.914 -0.046 0.000 2.960 469 V HA 0.709 4.831 4.120 0.003 0.000 0.315 469 V C -0.950 175.145 176.094 0.001 0.000 1.087 469 V CA -1.074 61.221 62.300 -0.008 0.000 0.982 469 V CB 1.893 33.748 31.823 0.054 0.000 1.039 469 V HN 0.700 nan 8.190 nan 0.000 0.437 470 R N 1.850 122.358 120.500 0.013 0.000 2.599 470 R HA 0.808 5.150 4.340 0.003 0.000 0.295 470 R C 0.056 176.366 176.300 0.018 0.000 0.963 470 R CA -0.141 55.966 56.100 0.013 0.000 0.883 470 R CB 2.094 32.401 30.300 0.012 0.000 1.171 470 R HN 1.148 nan 8.270 nan 0.000 0.450 480 R N 1.090 121.635 120.500 0.076 0.000 2.393 480 R HA 0.620 4.962 4.340 0.003 0.000 0.310 480 R C -0.270 176.052 176.300 0.037 0.000 0.968 480 R CA -0.423 55.686 56.100 0.015 0.000 0.867 480 R CB 1.120 31.395 30.300 -0.041 0.000 1.124 480 R HN 0.915 nan 8.270 nan 0.000 0.450 481 D N 1.587 121.995 120.400 0.013 0.000 2.382 481 D HA 0.377 5.018 4.640 0.003 0.000 0.240 481 D C 0.215 176.521 176.300 0.010 0.000 1.146 481 D CA -0.179 53.829 54.000 0.014 0.000 0.897 481 D CB 0.787 41.585 40.800 -0.005 0.000 1.197 481 D HN 0.653 nan 8.370 nan 0.000 0.432 482 A N 0.670 123.518 122.820 0.048 0.000 2.522 482 A HA 0.455 4.777 4.320 0.003 0.000 0.256 482 A C 0.204 177.769 177.584 -0.031 0.000 1.086 482 A CA -0.088 51.990 52.037 0.069 0.000 0.763 482 A CB -0.107 18.989 19.000 0.160 0.000 1.024 482 A HN 0.922 nan 8.150 nan 0.000 0.502 483 L N 4.948 126.087 121.223 -0.141 0.000 2.295 483 L HA 0.503 4.845 4.340 0.003 0.000 0.288 483 L C 0.665 177.305 176.870 -0.382 0.000 1.079 483 L CA 0.753 55.369 54.840 -0.374 0.000 0.830 483 L CB 0.323 41.990 42.059 -0.652 0.000 1.200 483 L HN 0.857 nan 8.230 nan 0.000 0.438 484 T N 0.000 114.489 114.554 -0.108 0.000 3.816 484 T HA 0.000 4.352 4.350 0.003 0.000 0.228 484 T CA 0.000 62.224 62.100 0.208 0.000 1.349 484 T CB 0.000 68.993 68.868 0.209 0.000 0.612 484 T HN 0.000 nan 8.240 nan 0.000 0.658