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 2wvu_1_A DATA FIRST_RESID 35 DATA SEQUENCE EIPLKYGATN EGKRQDPAMQ KFRDNRLGAF IHWGLYAIPG GEWNGKVYGG DATA SEQUENCE AAEWLKSWAK VPADEWLKLM DQWNPTKFDA KKWAKMAKEM GTKYVKITTK DATA SEQUENCE HHEGFCLWPS KYTKYTVANT PYKRDILGEL VKAYNDEGID VHFYFSVMDW DATA SEQUENCE SNPDYRYDIK SKEDSIAFSR FLEFTDNQLK ELATRYPTVK DFWFDGTWDA DATA SEQUENCE SVKKNGWWTA HAEQMLKELV PGVAINSRLR ADDKGKRHFD SNGRLMGDYE DATA SEQUENCE SGYERRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRA 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 0.000 176.601 176.600 0.002 0.000 1.382 35 E CA 0.000 56.404 56.400 0.006 0.000 0.976 35 E CB 0.000 29.705 29.700 0.008 0.000 0.812 36 I N 2.329 122.901 120.570 0.003 0.000 2.471 36 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 36 I C -1.974 174.138 176.117 -0.007 0.000 1.079 36 I CA -1.998 59.302 61.300 0.000 0.000 1.398 36 I CB 0.368 38.371 38.000 0.006 0.000 1.403 36 I HN 0.378 nan 8.210 nan 0.000 0.530 37 P HA 0.269 nan 4.420 nan 0.000 0.267 37 P C -0.966 176.310 177.300 -0.040 0.000 1.205 37 P CA 0.205 63.288 63.100 -0.027 0.000 0.765 37 P CB 0.472 32.156 31.700 -0.027 0.000 0.828 38 L N 2.811 123.996 121.223 -0.063 0.000 2.482 38 L HA 0.348 4.688 4.340 -0.000 0.000 0.263 38 L C 1.063 177.824 176.870 -0.182 0.000 0.957 38 L CA -0.616 54.167 54.840 -0.095 0.000 0.836 38 L CB 2.749 44.778 42.059 -0.050 0.000 1.324 38 L HN 0.270 nan 8.230 nan 0.000 0.406 39 K N 1.160 121.342 120.400 -0.364 0.000 2.276 39 K HA 0.119 4.438 4.320 -0.000 0.000 0.198 39 K C 0.074 176.310 176.600 -0.607 0.000 1.052 39 K CA 0.787 56.700 56.287 -0.624 0.000 0.984 39 K CB 0.434 32.312 32.500 -1.037 0.000 0.836 39 K HN 0.510 nan 8.250 nan 0.000 0.490 40 Y N -0.271 120.044 120.300 0.025 0.000 2.734 40 Y HA 0.349 4.899 4.550 -0.000 0.000 0.278 40 Y C 0.648 176.534 175.900 -0.023 0.000 1.108 40 Y CA -0.849 57.256 58.100 0.008 0.000 1.211 40 Y CB 0.513 38.998 38.460 0.042 0.000 1.182 40 Y HN -0.060 nan 8.280 nan 0.000 0.547 41 G N 0.288 109.111 108.800 0.039 0.000 2.531 41 G HA2 0.567 4.527 3.960 -0.000 0.000 0.281 41 G HA3 0.567 4.527 3.960 -0.000 0.000 0.281 41 G C -0.202 174.690 174.900 -0.014 0.000 1.382 41 G CA -0.523 44.583 45.100 0.010 0.000 1.045 41 G HN 0.375 nan 8.290 nan 0.000 0.533 42 A N -1.135 121.668 122.820 -0.027 0.000 2.587 42 A HA 0.392 4.712 4.320 -0.000 0.000 0.235 42 A C 1.429 178.992 177.584 -0.035 0.000 1.044 42 A CA 1.049 53.059 52.037 -0.045 0.000 0.754 42 A CB -0.107 18.872 19.000 -0.035 0.000 0.968 42 A HN 0.749 nan 8.150 nan 0.000 0.509 43 T N 2.217 116.743 114.554 -0.047 0.000 2.967 43 T HA 0.025 4.375 4.350 -0.000 0.000 0.238 43 T C 0.808 175.495 174.700 -0.020 0.000 1.024 43 T CA 0.364 62.442 62.100 -0.036 0.000 1.234 43 T CB -0.492 68.344 68.868 -0.052 0.000 0.931 43 T HN 0.690 nan 8.240 nan 0.000 0.417 44 N N 2.441 121.128 118.700 -0.020 0.000 2.454 44 N HA 0.056 4.796 4.740 -0.000 0.000 0.254 44 N C 1.051 176.574 175.510 0.022 0.000 1.228 44 N CA 0.162 53.214 53.050 0.004 0.000 0.900 44 N CB 1.166 39.660 38.487 0.011 0.000 1.089 44 N HN 0.576 nan 8.380 nan 0.000 0.449 45 E N 1.261 121.482 120.200 0.035 0.000 2.021 45 E HA 0.054 4.404 4.350 -0.000 0.000 0.191 45 E C 1.250 177.896 176.600 0.078 0.000 0.971 45 E CA 0.297 56.727 56.400 0.050 0.000 0.825 45 E CB -0.239 29.487 29.700 0.043 0.000 0.788 45 E HN 0.584 nan 8.360 nan 0.000 0.460 46 G N 1.020 109.868 108.800 0.080 0.000 2.509 46 G HA2 0.210 4.169 3.960 -0.000 0.000 0.269 46 G HA3 0.210 4.169 3.960 -0.000 0.000 0.269 46 G C -0.436 174.539 174.900 0.125 0.000 1.416 46 G CA -0.614 44.551 45.100 0.107 0.000 1.052 46 G HN -0.057 nan 8.290 nan 0.000 0.542 47 K N 0.307 120.794 120.400 0.145 0.000 2.382 47 K HA 0.147 4.467 4.320 -0.000 0.000 0.275 47 K C 0.420 177.080 176.600 0.099 0.000 1.009 47 K CA 0.097 56.472 56.287 0.147 0.000 0.970 47 K CB 0.762 33.358 32.500 0.161 0.000 0.934 47 K HN 0.276 nan 8.250 nan 0.000 0.479 48 R N 2.024 122.572 120.500 0.079 0.000 2.570 48 R HA -0.056 4.284 4.340 -0.000 0.000 0.277 48 R C 0.554 176.888 176.300 0.057 0.000 1.039 48 R CA 0.321 56.452 56.100 0.051 0.000 1.065 48 R CB 0.452 30.766 30.300 0.024 0.000 0.964 48 R HN 0.506 nan 8.270 nan 0.000 0.428 49 Q N 1.745 121.574 119.800 0.049 0.000 2.135 49 Q HA 0.027 4.367 4.340 -0.000 0.000 0.222 49 Q C -0.491 175.532 176.000 0.040 0.000 0.808 49 Q CA 0.051 55.884 55.803 0.050 0.000 1.049 49 Q CB 0.584 29.354 28.738 0.054 0.000 1.168 49 Q HN 0.713 nan 8.270 nan 0.000 0.483 50 D N 0.234 120.653 120.400 0.031 0.000 2.368 50 D HA 0.015 4.655 4.640 -0.000 0.000 0.240 50 D C -1.843 174.475 176.300 0.029 0.000 1.169 50 D CA -1.283 52.732 54.000 0.025 0.000 0.906 50 D CB 1.398 42.207 40.800 0.015 0.000 1.187 50 D HN -0.171 nan 8.370 nan 0.000 0.435 51 P HA -0.127 nan 4.420 nan 0.000 0.218 51 P C 1.328 178.648 177.300 0.033 0.000 1.148 51 P CA 1.910 65.027 63.100 0.029 0.000 0.822 51 P CB -0.028 31.685 31.700 0.022 0.000 0.784 52 A N -1.098 121.739 122.820 0.028 0.000 1.933 52 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 52 A C 2.235 179.854 177.584 0.058 0.000 1.175 52 A CA 2.041 54.098 52.037 0.033 0.000 0.628 52 A CB -1.347 17.664 19.000 0.017 0.000 0.814 52 A HN 0.114 nan 8.150 nan 0.000 0.444 53 M N -0.265 119.361 119.600 0.043 0.000 2.156 53 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 53 M C 2.136 178.502 176.300 0.109 0.000 1.067 53 M CA 1.661 56.992 55.300 0.052 0.000 1.131 53 M CB -0.540 32.066 32.600 0.010 0.000 1.368 53 M HN 0.509 nan 8.290 nan 0.000 0.416 54 Q N -0.557 119.291 119.800 0.080 0.000 2.135 54 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 54 Q C 2.027 178.074 176.000 0.077 0.000 0.981 54 Q CA 1.699 57.550 55.803 0.080 0.000 0.856 54 Q CB -0.337 28.438 28.738 0.061 0.000 0.902 54 Q HN 0.364 nan 8.270 nan 0.000 0.425 55 K N 0.895 121.336 120.400 0.068 0.000 2.062 55 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 55 K C 1.600 178.212 176.600 0.019 0.000 1.051 55 K CA 0.999 57.309 56.287 0.038 0.000 0.941 55 K CB -0.510 32.006 32.500 0.026 0.000 0.719 55 K HN 0.155 nan 8.250 nan 0.000 0.440 56 F N 1.432 121.319 119.950 -0.105 0.000 2.091 56 F HA -0.249 4.277 4.527 -0.001 0.000 0.299 56 F C 2.399 178.078 175.800 -0.201 0.000 1.103 56 F CA 2.188 60.072 58.000 -0.193 0.000 1.228 56 F CB -0.212 38.676 39.000 -0.187 0.000 0.984 56 F HN 0.047 nan 8.300 nan 0.000 0.477 57 R N 0.331 120.948 120.500 0.195 0.000 2.062 57 R HA -0.157 4.182 4.340 -0.000 0.000 0.231 57 R C 1.897 178.206 176.300 0.014 0.000 1.136 57 R CA 2.069 58.239 56.100 0.117 0.000 0.948 57 R CB -0.642 29.750 30.300 0.152 0.000 0.845 57 R HN 0.231 nan 8.270 nan 0.000 0.430 58 D N 0.557 120.977 120.400 0.033 0.000 2.218 58 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 58 D C 1.495 177.832 176.300 0.061 0.000 0.976 58 D CA 0.742 54.773 54.000 0.052 0.000 0.853 58 D CB -0.424 40.408 40.800 0.054 0.000 0.939 58 D HN 0.256 nan 8.370 nan 0.000 0.481 59 N N 0.798 119.494 118.700 -0.008 0.000 2.060 59 N HA -0.193 4.547 4.740 -0.000 0.000 0.195 59 N C 1.177 176.790 175.510 0.171 0.000 1.028 59 N CA 0.984 54.055 53.050 0.036 0.000 0.861 59 N CB 0.053 38.467 38.487 -0.122 0.000 1.029 59 N HN 0.078 nan 8.380 nan 0.000 0.428 60 R N -1.658 118.890 120.500 0.080 0.000 1.732 60 R HA -0.236 4.103 4.340 -0.000 0.000 0.091 60 R C 0.308 176.678 176.300 0.117 0.000 0.933 60 R CA 1.332 57.476 56.100 0.072 0.000 1.938 60 R CB -1.818 28.514 30.300 0.053 0.000 0.530 60 R HN 0.392 nan 8.270 nan 0.000 0.704 61 L N 1.222 122.538 121.223 0.156 0.000 2.287 61 L HA 0.690 5.030 4.340 -0.000 0.000 0.287 61 L C 0.360 177.081 176.870 -0.249 0.000 1.022 61 L CA 0.424 55.270 54.840 0.010 0.000 0.814 61 L CB 1.597 43.686 42.059 0.049 0.000 1.217 61 L HN 0.381 nan 8.230 nan 0.000 0.420 62 G N 3.114 111.537 108.800 -0.628 0.000 2.714 62 G HA2 0.830 4.790 3.960 -0.000 0.000 0.292 62 G HA3 0.830 4.790 3.960 -0.000 0.000 0.292 62 G C -1.730 172.869 174.900 -0.502 0.000 1.308 62 G CA -0.361 44.060 45.100 -1.132 0.000 0.964 62 G HN 0.925 nan 8.290 nan 0.000 0.484 63 A N -0.574 121.993 122.820 -0.422 0.000 2.337 63 A HA 0.818 5.138 4.320 -0.000 0.000 0.331 63 A C -1.571 175.995 177.584 -0.030 0.000 1.137 63 A CA -0.665 51.350 52.037 -0.038 0.000 0.807 63 A CB 1.262 20.268 19.000 0.011 0.000 1.250 63 A HN 0.628 nan 8.150 nan 0.000 0.468 64 F N 1.467 121.515 119.950 0.164 0.000 2.469 64 F HA 0.574 5.101 4.527 -0.000 0.000 0.332 64 F C -0.378 175.639 175.800 0.360 0.000 1.103 64 F CA -0.794 57.328 58.000 0.204 0.000 0.979 64 F CB 1.399 40.574 39.000 0.292 0.000 1.137 64 F HN 0.290 nan 8.300 nan 0.000 0.463 65 I N 4.775 125.743 120.570 0.664 0.000 2.355 65 I HA 0.178 4.348 4.170 -0.000 0.000 0.288 65 I C -0.897 175.567 176.117 0.578 0.000 0.999 65 I CA -0.599 61.067 61.300 0.610 0.000 1.163 65 I CB 1.213 39.536 38.000 0.538 0.000 1.316 65 I HN 0.551 nan 8.210 nan 0.000 0.454 66 H N 5.692 125.084 119.070 0.538 0.000 2.661 66 H HA 0.321 4.877 4.556 -0.000 0.000 0.290 66 H C -1.185 174.573 175.328 0.717 0.000 1.082 66 H CA -0.028 56.311 56.048 0.485 0.000 1.234 66 H CB 0.797 30.747 29.762 0.312 0.000 1.387 66 H HN 0.480 nan 8.280 nan 0.000 0.476 67 W N 3.256 124.852 121.300 0.495 0.000 2.900 67 W HA 0.602 5.261 4.660 -0.001 0.000 0.336 67 W C -0.469 176.130 176.519 0.133 0.000 1.064 67 W CA -0.666 56.917 57.345 0.396 0.000 1.237 67 W CB 1.798 31.523 29.460 0.441 0.000 1.391 67 W HN 0.703 nan 8.180 nan 0.000 0.468 68 G N 2.718 111.297 108.800 -0.368 0.000 2.489 68 G HA2 0.202 4.162 3.960 -0.000 0.000 0.305 68 G HA3 0.202 4.162 3.960 -0.000 0.000 0.305 68 G C -0.236 174.160 174.900 -0.841 0.000 1.311 68 G CA -0.736 43.889 45.100 -0.793 0.000 0.813 68 G HN 0.422 nan 8.290 nan 0.000 0.480 69 L N -0.020 120.778 121.223 -0.708 0.000 2.131 69 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 69 L C 2.786 179.505 176.870 -0.251 0.000 1.092 69 L CA 1.616 56.143 54.840 -0.522 0.000 0.759 69 L CB -0.715 40.932 42.059 -0.686 0.000 0.903 69 L HN 0.725 nan 8.230 nan 0.000 0.435 70 Y N -0.410 120.042 120.300 0.253 0.000 2.298 70 Y HA -0.189 4.361 4.550 -0.000 0.000 0.287 70 Y C 2.454 178.556 175.900 0.336 0.000 1.164 70 Y CA 0.632 58.976 58.100 0.408 0.000 1.229 70 Y CB -1.387 37.332 38.460 0.432 0.000 0.977 70 Y HN 0.064 nan 8.280 nan 0.000 0.538 71 A N 0.798 123.807 122.820 0.315 0.000 2.121 71 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 71 A C 2.137 179.874 177.584 0.255 0.000 1.154 71 A CA 1.371 53.664 52.037 0.426 0.000 0.679 71 A CB -1.009 18.245 19.000 0.423 0.000 0.795 71 A HN 0.595 nan 8.150 nan 0.000 0.458 72 I N 0.475 121.120 120.570 0.126 0.000 2.141 72 I HA -0.108 4.062 4.170 -0.000 0.000 0.236 72 I C -0.098 176.104 176.117 0.141 0.000 1.071 72 I CA 1.192 62.526 61.300 0.057 0.000 1.345 72 I CB -1.100 36.877 38.000 -0.040 0.000 1.066 72 I HN 0.224 nan 8.210 nan 0.000 0.406 73 P HA -0.082 nan 4.420 nan 0.000 0.219 73 P C 1.025 178.502 177.300 0.296 0.000 1.150 73 P CA 1.682 64.957 63.100 0.293 0.000 0.814 73 P CB -0.109 31.892 31.700 0.503 0.000 0.787 74 G N -0.428 108.579 108.800 0.344 0.000 2.272 74 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.280 74 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.280 74 G C 0.868 175.755 174.900 -0.021 0.000 1.067 74 G CA 0.404 45.675 45.100 0.285 0.000 0.902 74 G HN 0.684 nan 8.290 nan 0.000 0.500 75 G N -1.188 107.689 108.800 0.129 0.000 2.199 75 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.254 75 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.254 75 G C 0.164 175.253 174.900 0.314 0.000 0.982 75 G CA 1.239 46.382 45.100 0.072 0.000 0.632 75 G HN 1.726 nan 8.290 nan 0.000 0.529 76 E N -0.371 120.023 120.200 0.323 0.000 2.183 76 E HA 0.574 4.924 4.350 -0.000 0.000 0.271 76 E C -0.928 176.013 176.600 0.567 0.000 0.919 76 E CA -1.332 55.308 56.400 0.400 0.000 0.781 76 E CB 1.057 30.894 29.700 0.228 0.000 1.140 76 E HN 0.287 nan 8.360 nan 0.000 0.402 77 W N 5.281 126.797 121.300 0.361 0.000 3.211 77 W HA 0.253 4.913 4.660 -0.000 0.000 0.335 77 W C -0.891 175.786 176.519 0.263 0.000 1.113 77 W CA -0.616 56.913 57.345 0.307 0.000 1.235 77 W CB 1.062 30.728 29.460 0.344 0.000 1.365 77 W HN 0.863 nan 8.180 nan 0.000 0.476 78 N N 3.768 122.335 118.700 -0.221 0.000 2.699 78 N HA -0.247 4.493 4.740 -0.000 0.000 0.256 78 N C 0.848 176.376 175.510 0.031 0.000 0.993 78 N CA 1.476 54.453 53.050 -0.121 0.000 0.759 78 N CB -0.843 37.616 38.487 -0.047 0.000 0.906 78 N HN 0.955 nan 8.380 nan 0.000 0.541 79 G N -0.393 108.425 108.800 0.029 0.000 2.812 79 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.219 79 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.219 79 G C 0.119 175.056 174.900 0.061 0.000 1.275 79 G CA 0.460 45.584 45.100 0.039 0.000 0.769 79 G HN 0.438 nan 8.290 nan 0.000 0.527 80 K N 1.211 121.656 120.400 0.075 0.000 2.322 80 K HA 0.506 4.826 4.320 -0.000 0.000 0.283 80 K C 0.014 176.614 176.600 -0.000 0.000 1.042 80 K CA -0.267 55.998 56.287 -0.036 0.000 0.958 80 K CB 1.032 33.410 32.500 -0.202 0.000 0.984 80 K HN 0.129 nan 8.250 nan 0.000 0.473 81 V N 6.061 125.957 119.914 -0.030 0.000 2.385 81 V HA 0.145 4.265 4.120 -0.000 0.000 0.269 81 V C -0.661 175.446 176.094 0.021 0.000 1.043 81 V CA -0.564 61.799 62.300 0.106 0.000 0.906 81 V CB 0.099 32.005 31.823 0.138 0.000 0.995 81 V HN 0.579 nan 8.190 nan 0.000 0.467 82 Y N 2.470 122.924 120.300 0.257 0.000 2.313 82 Y HA 0.440 4.990 4.550 -0.000 0.000 0.332 82 Y C 1.505 177.553 175.900 0.246 0.000 1.071 82 Y CA -0.112 58.112 58.100 0.206 0.000 1.169 82 Y CB 1.339 39.961 38.460 0.271 0.000 1.192 82 Y HN 0.675 nan 8.280 nan 0.000 0.487 83 G N 2.004 110.898 108.800 0.156 0.000 2.712 83 G HA2 0.097 4.057 3.960 -0.000 0.000 0.212 83 G HA3 0.097 4.057 3.960 -0.000 0.000 0.212 83 G C 0.826 175.720 174.900 -0.011 0.000 1.142 83 G CA 0.330 45.454 45.100 0.040 0.000 0.789 83 G HN 0.874 nan 8.290 nan 0.000 0.535 84 G N -0.246 108.516 108.800 -0.064 0.000 2.653 84 G HA2 0.465 4.425 3.960 -0.000 0.000 0.265 84 G HA3 0.465 4.425 3.960 -0.000 0.000 0.265 84 G C 0.414 175.603 174.900 0.482 0.000 1.237 84 G CA 0.075 45.136 45.100 -0.066 0.000 0.946 84 G HN 0.551 nan 8.290 nan 0.000 0.522 85 A N -0.230 122.985 122.820 0.658 0.000 2.526 85 A HA 0.463 4.783 4.320 -0.000 0.000 0.267 85 A C 1.851 179.845 177.584 0.684 0.000 1.095 85 A CA 0.748 53.138 52.037 0.587 0.000 0.775 85 A CB -0.214 19.124 19.000 0.563 0.000 1.036 85 A HN 1.738 nan 8.150 nan 0.000 0.510 86 A N 2.718 125.872 122.820 0.557 0.000 1.958 86 A HA -0.218 4.102 4.320 -0.000 0.000 0.221 86 A C 1.926 179.697 177.584 0.312 0.000 1.178 86 A CA 1.944 54.271 52.037 0.485 0.000 0.642 86 A CB -0.320 18.944 19.000 0.441 0.000 0.816 86 A HN 0.958 nan 8.150 nan 0.000 0.453 87 E N -1.848 118.403 120.200 0.085 0.000 2.427 87 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 87 E C 0.960 177.448 176.600 -0.185 0.000 1.028 87 E CA 0.561 56.724 56.400 -0.396 0.000 0.864 87 E CB -0.390 28.605 29.700 -1.174 0.000 0.813 87 E HN 0.821 nan 8.360 nan 0.000 0.514 88 W N 0.729 121.917 121.300 -0.187 0.000 3.316 88 W HA 0.247 4.907 4.660 -0.000 0.000 0.327 88 W C 1.551 177.498 176.519 -0.954 0.000 1.232 88 W CA -0.540 56.507 57.345 -0.497 0.000 1.805 88 W CB 0.141 29.135 29.460 -0.777 0.000 1.090 88 W HN 0.081 nan 8.180 nan 0.000 0.654 89 L N 1.576 122.584 121.223 -0.360 0.000 2.081 89 L HA -0.228 4.111 4.340 -0.000 0.000 0.212 89 L C 2.511 178.995 176.870 -0.643 0.000 1.080 89 L CA 1.952 56.611 54.840 -0.303 0.000 0.754 89 L CB -0.674 41.460 42.059 0.124 0.000 0.893 89 L HN -0.061 nan 8.230 nan 0.000 0.433 90 K N -1.243 118.504 120.400 -1.088 0.000 2.127 90 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 90 K C 2.289 178.399 176.600 -0.818 0.000 1.047 90 K CA 1.785 57.342 56.287 -1.217 0.000 0.927 90 K CB -0.235 31.317 32.500 -1.580 0.000 0.716 90 K HN 0.461 nan 8.250 nan 0.000 0.450 91 S N -0.435 114.788 115.700 -0.796 0.000 2.357 91 S HA -0.083 4.387 4.470 -0.000 0.000 0.221 91 S C 1.667 176.130 174.600 -0.228 0.000 1.031 91 S CA 0.871 58.722 58.200 -0.582 0.000 0.982 91 S CB -0.320 62.578 63.200 -0.505 0.000 0.853 91 S HN 0.521 nan 8.310 nan 0.000 0.458 92 W N 1.223 122.400 121.300 -0.205 0.000 2.338 92 W HA -0.008 4.652 4.660 -0.000 0.000 0.304 92 W C 2.288 178.541 176.519 -0.443 0.000 1.212 92 W CA 0.323 57.500 57.345 -0.279 0.000 1.264 92 W CB -0.160 29.061 29.460 -0.399 0.000 1.142 92 W HN 0.356 nan 8.180 nan 0.000 0.512 93 A N -0.026 122.576 122.820 -0.364 0.000 2.423 93 A HA 0.149 4.469 4.320 -0.000 0.000 0.246 93 A C 1.019 178.543 177.584 -0.100 0.000 1.278 93 A CA -0.007 51.874 52.037 -0.259 0.000 0.903 93 A CB -0.282 18.526 19.000 -0.319 0.000 0.997 93 A HN 0.173 nan 8.150 nan 0.000 0.510 94 K N -0.978 119.331 120.400 -0.152 0.000 3.193 94 K HA -0.144 4.175 4.320 -0.000 0.000 0.294 94 K C -0.077 176.440 176.600 -0.139 0.000 1.185 94 K CA 0.900 57.112 56.287 -0.125 0.000 0.866 94 K CB -2.959 29.532 32.500 -0.016 0.000 1.227 94 K HN 0.399 nan 8.250 nan 0.000 0.467 95 V N 2.975 122.744 119.914 -0.241 0.000 2.493 95 V HA 0.047 4.167 4.120 -0.000 0.000 0.292 95 V C -1.046 174.964 176.094 -0.140 0.000 1.016 95 V CA -0.747 61.448 62.300 -0.174 0.000 1.097 95 V CB 0.051 31.652 31.823 -0.369 0.000 0.947 95 V HN 0.097 nan 8.190 nan 0.000 0.479 96 P HA 0.207 nan 4.420 nan 0.000 0.274 96 P C 0.640 177.943 177.300 0.006 0.000 1.246 96 P CA -0.141 62.938 63.100 -0.034 0.000 0.795 96 P CB 1.112 32.820 31.700 0.013 0.000 1.006 97 A N 2.116 124.927 122.820 -0.015 0.000 1.859 97 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 97 A C 1.751 179.353 177.584 0.031 0.000 1.198 97 A CA 2.451 54.491 52.037 0.006 0.000 0.629 97 A CB -1.694 17.294 19.000 -0.021 0.000 0.830 97 A HN 0.511 nan 8.150 nan 0.000 0.446 98 D N -0.787 119.638 120.400 0.042 0.000 2.126 98 D HA -0.210 4.429 4.640 -0.000 0.000 0.190 98 D C 1.885 178.237 176.300 0.087 0.000 1.001 98 D CA 1.765 55.806 54.000 0.068 0.000 0.841 98 D CB -0.402 40.445 40.800 0.079 0.000 0.949 98 D HN 0.762 nan 8.370 nan 0.000 0.446 99 E N -0.744 119.527 120.200 0.119 0.000 2.152 99 E HA -0.130 4.219 4.350 -0.000 0.000 0.192 99 E C 1.943 178.656 176.600 0.188 0.000 0.983 99 E CA 0.372 56.873 56.400 0.169 0.000 0.818 99 E CB -0.077 29.762 29.700 0.231 0.000 0.758 99 E HN 0.442 nan 8.360 nan 0.000 0.467 100 W N 1.282 122.556 121.300 -0.043 0.000 2.380 100 W HA -0.188 4.471 4.660 -0.000 0.000 0.317 100 W C 1.611 178.077 176.519 -0.088 0.000 1.196 100 W CA 1.003 58.276 57.345 -0.120 0.000 1.307 100 W CB -0.383 28.958 29.460 -0.198 0.000 1.157 100 W HN 0.066 nan 8.180 nan 0.000 0.483 101 L N 1.125 122.324 121.223 -0.040 0.000 2.349 101 L HA -0.220 4.120 4.340 -0.000 0.000 0.220 101 L C 2.378 179.168 176.870 -0.135 0.000 1.130 101 L CA 1.216 55.954 54.840 -0.170 0.000 0.791 101 L CB -0.815 41.077 42.059 -0.278 0.000 0.918 101 L HN -0.042 nan 8.230 nan 0.000 0.444 102 K N 0.409 120.766 120.400 -0.071 0.000 2.360 102 K HA -0.117 4.203 4.320 -0.000 0.000 0.201 102 K C 1.966 178.499 176.600 -0.110 0.000 1.046 102 K CA 0.627 56.891 56.287 -0.038 0.000 0.945 102 K CB -0.032 32.481 32.500 0.022 0.000 0.750 102 K HN 0.299 nan 8.250 nan 0.000 0.464 103 L N 0.204 121.283 121.223 -0.239 0.000 2.187 103 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 103 L C 2.188 178.893 176.870 -0.276 0.000 1.100 103 L CA 1.044 55.702 54.840 -0.302 0.000 0.765 103 L CB -0.333 41.388 42.059 -0.564 0.000 0.904 103 L HN 0.314 nan 8.230 nan 0.000 0.437 104 M N -0.513 118.897 119.600 -0.317 0.000 2.192 104 M HA -0.279 4.201 4.480 -0.000 0.000 0.259 104 M C 1.513 177.769 176.300 -0.073 0.000 1.071 104 M CA 1.620 56.755 55.300 -0.275 0.000 1.082 104 M CB -0.501 31.990 32.600 -0.183 0.000 1.373 104 M HN 0.180 nan 8.290 nan 0.000 0.408 105 D N 0.078 120.444 120.400 -0.056 0.000 2.309 105 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 105 D C 1.562 177.854 176.300 -0.013 0.000 0.968 105 D CA 1.118 55.108 54.000 -0.017 0.000 0.882 105 D CB -0.119 40.669 40.800 -0.019 0.000 0.918 105 D HN 0.550 nan 8.370 nan 0.000 0.503 106 Q N -1.255 118.525 119.800 -0.033 0.000 2.247 106 Q HA 0.034 4.373 4.340 -0.000 0.000 0.211 106 Q C 0.376 176.350 176.000 -0.044 0.000 0.861 106 Q CA -0.399 55.378 55.803 -0.044 0.000 0.949 106 Q CB 0.637 29.334 28.738 -0.069 0.000 1.115 106 Q HN 0.319 nan 8.270 nan 0.000 0.507 107 W N 2.614 123.787 121.300 -0.212 0.000 2.666 107 W HA 0.144 4.803 4.660 -0.001 0.000 0.365 107 W C -0.592 175.844 176.519 -0.139 0.000 1.224 107 W CA 0.458 57.650 57.345 -0.255 0.000 1.515 107 W CB 0.038 29.287 29.460 -0.351 0.000 1.562 107 W HN 0.045 nan 8.180 nan 0.000 0.455 108 N N 7.213 125.625 118.700 -0.481 0.000 2.697 108 N HA 0.175 4.915 4.740 -0.000 0.000 0.253 108 N C -2.699 172.559 175.510 -0.419 0.000 1.604 108 N CA -1.329 51.552 53.050 -0.282 0.000 0.772 108 N CB 0.800 39.255 38.487 -0.054 0.000 1.267 108 N HN 0.025 nan 8.380 nan 0.000 0.510 109 P HA 0.085 nan 4.420 nan 0.000 0.252 109 P C 0.706 177.873 177.300 -0.221 0.000 1.694 109 P CA 0.010 62.758 63.100 -0.587 0.000 1.163 109 P CB 0.143 31.395 31.700 -0.746 0.000 1.934 110 T N 1.745 116.268 114.554 -0.052 0.000 2.680 110 T HA -0.195 4.154 4.350 -0.000 0.000 0.268 110 T C 1.399 176.165 174.700 0.110 0.000 1.033 110 T CA 1.637 63.786 62.100 0.082 0.000 1.152 110 T CB -0.144 68.742 68.868 0.028 0.000 0.859 110 T HN 0.450 nan 8.240 nan 0.000 0.452 111 K N -0.021 120.426 120.400 0.079 0.000 2.444 111 K HA 0.145 4.465 4.320 -0.000 0.000 0.193 111 K C 0.407 177.083 176.600 0.127 0.000 1.024 111 K CA -0.330 56.009 56.287 0.087 0.000 1.077 111 K CB -0.026 32.508 32.500 0.057 0.000 0.833 111 K HN 0.327 nan 8.250 nan 0.000 0.517 112 F N 3.069 123.020 119.950 0.001 0.000 2.572 112 F HA -0.032 4.494 4.527 -0.001 0.000 0.370 112 F C -0.031 175.722 175.800 -0.078 0.000 1.103 112 F CA 0.074 58.028 58.000 -0.077 0.000 1.286 112 F CB 0.467 39.377 39.000 -0.150 0.000 1.105 112 F HN -0.069 nan 8.300 nan 0.000 0.583 113 D N 5.005 124.732 120.400 -1.121 0.000 2.319 113 D HA 0.290 4.930 4.640 -0.000 0.000 0.237 113 D C 0.428 176.103 176.300 -1.042 0.000 1.353 113 D CA 0.144 53.655 54.000 -0.815 0.000 0.992 113 D CB 1.258 41.892 40.800 -0.276 0.000 1.368 113 D HN 0.669 nan 8.370 nan 0.000 0.564 114 A N 4.245 126.336 122.820 -1.216 0.000 1.927 114 A HA -0.247 4.072 4.320 -0.000 0.000 0.220 114 A C 1.903 179.253 177.584 -0.389 0.000 1.185 114 A CA 1.555 53.122 52.037 -0.784 0.000 0.639 114 A CB -0.261 18.501 19.000 -0.397 0.000 0.820 114 A HN 0.601 nan 8.150 nan 0.000 0.451 115 K N -0.521 119.719 120.400 -0.266 0.000 2.063 115 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 115 K C 2.224 178.775 176.600 -0.083 0.000 1.048 115 K CA 1.572 57.773 56.287 -0.144 0.000 0.928 115 K CB -0.177 32.262 32.500 -0.101 0.000 0.713 115 K HN 0.490 nan 8.250 nan 0.000 0.442 116 K N 0.149 120.512 120.400 -0.062 0.000 2.057 116 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 116 K C 1.862 178.534 176.600 0.119 0.000 1.050 116 K CA 1.224 57.529 56.287 0.031 0.000 0.935 116 K CB -0.046 32.495 32.500 0.068 0.000 0.715 116 K HN 0.147 nan 8.250 nan 0.000 0.439 117 W N 0.822 122.021 121.300 -0.169 0.000 2.335 117 W HA -0.139 4.521 4.660 0.000 0.000 0.311 117 W C 2.401 178.867 176.519 -0.088 0.000 1.213 117 W CA 1.491 58.781 57.345 -0.092 0.000 1.274 117 W CB -0.971 28.440 29.460 -0.081 0.000 1.148 117 W HN 0.209 nan 8.180 nan 0.000 0.498 118 A N -0.067 122.780 122.820 0.045 0.000 1.930 118 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 118 A C 2.097 179.725 177.584 0.073 0.000 1.175 118 A CA 1.486 53.573 52.037 0.084 0.000 0.627 118 A CB -0.525 18.438 19.000 -0.062 0.000 0.815 118 A HN 0.117 nan 8.150 nan 0.000 0.443 119 K N -0.808 119.598 120.400 0.009 0.000 2.057 119 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 119 K C 2.089 178.655 176.600 -0.056 0.000 1.049 119 K CA 1.529 57.804 56.287 -0.019 0.000 0.931 119 K CB -0.436 32.047 32.500 -0.028 0.000 0.714 119 K HN 0.651 nan 8.250 nan 0.000 0.440 120 M N 0.568 120.105 119.600 -0.106 0.000 2.086 120 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 120 M C 2.168 178.328 176.300 -0.234 0.000 1.067 120 M CA 1.824 56.983 55.300 -0.235 0.000 1.116 120 M CB -0.170 32.153 32.600 -0.462 0.000 1.348 120 M HN 0.131 nan 8.290 nan 0.000 0.407 121 A N 0.387 123.109 122.820 -0.163 0.000 1.908 121 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 121 A C 2.182 179.719 177.584 -0.078 0.000 1.181 121 A CA 2.061 54.017 52.037 -0.136 0.000 0.627 121 A CB -0.818 18.160 19.000 -0.036 0.000 0.818 121 A HN 0.586 nan 8.150 nan 0.000 0.445 122 K N -0.330 120.052 120.400 -0.030 0.000 2.057 122 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 122 K C 1.901 178.483 176.600 -0.031 0.000 1.049 122 K CA 1.769 58.041 56.287 -0.025 0.000 0.931 122 K CB -0.178 32.315 32.500 -0.012 0.000 0.714 122 K HN 0.648 nan 8.250 nan 0.000 0.440 123 E N 0.184 120.358 120.200 -0.044 0.000 2.152 123 E HA -0.156 4.193 4.350 -0.000 0.000 0.192 123 E C 1.874 178.465 176.600 -0.015 0.000 0.983 123 E CA 0.841 57.221 56.400 -0.033 0.000 0.818 123 E CB -0.021 29.651 29.700 -0.048 0.000 0.758 123 E HN 0.335 nan 8.360 nan 0.000 0.467 124 M N -0.366 119.212 119.600 -0.035 0.000 2.460 124 M HA -0.030 4.449 4.480 -0.000 0.000 0.263 124 M C 0.910 177.246 176.300 0.060 0.000 1.071 124 M CA 1.480 56.782 55.300 0.004 0.000 1.096 124 M CB 0.252 32.831 32.600 -0.036 0.000 1.408 124 M HN 0.227 nan 8.290 nan 0.000 0.463 125 G N 1.550 110.381 108.800 0.052 0.000 2.149 125 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.235 125 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.235 125 G C 0.089 175.071 174.900 0.136 0.000 1.018 125 G CA 0.449 45.625 45.100 0.126 0.000 0.728 125 G HN 0.676 nan 8.290 nan 0.000 0.508 126 T N -2.110 112.453 114.554 0.016 0.000 2.897 126 T HA 0.656 5.006 4.350 -0.000 0.000 0.294 126 T C 1.075 175.733 174.700 -0.069 0.000 1.004 126 T CA -0.166 61.904 62.100 -0.050 0.000 1.106 126 T CB 1.957 70.721 68.868 -0.173 0.000 0.949 126 T HN 0.006 nan 8.240 nan 0.000 0.520 127 K N 1.109 121.484 120.400 -0.042 0.000 2.354 127 K HA 0.175 4.495 4.320 -0.000 0.000 0.194 127 K C -0.162 176.456 176.600 0.031 0.000 1.038 127 K CA 0.292 56.573 56.287 -0.010 0.000 1.052 127 K CB 0.065 32.583 32.500 0.029 0.000 0.861 127 K HN 0.915 nan 8.250 nan 0.000 0.535 128 Y N -3.363 116.765 120.300 -0.286 0.000 2.609 128 Y HA 0.610 5.160 4.550 -0.000 0.000 0.336 128 Y C -0.966 174.643 175.900 -0.484 0.000 1.129 128 Y CA -1.535 56.308 58.100 -0.428 0.000 1.040 128 Y CB 1.199 39.275 38.460 -0.640 0.000 1.310 128 Y HN -0.342 nan 8.280 nan 0.000 0.460 129 V N 2.513 122.122 119.914 -0.508 0.000 2.588 129 V HA 0.423 4.543 4.120 -0.000 0.000 0.304 129 V C -0.822 175.030 176.094 -0.404 0.000 1.042 129 V CA -1.254 60.697 62.300 -0.581 0.000 0.877 129 V CB 1.840 33.115 31.823 -0.914 0.000 0.996 129 V HN 0.737 nan 8.190 nan 0.000 0.425 130 K N 5.360 125.482 120.400 -0.463 0.000 2.183 130 K HA 0.726 5.046 4.320 -0.000 0.000 0.274 130 K C -1.130 175.288 176.600 -0.304 0.000 1.009 130 K CA -0.388 55.598 56.287 -0.502 0.000 0.888 130 K CB 1.890 33.623 32.500 -1.279 0.000 1.078 130 K HN 0.512 nan 8.250 nan 0.000 0.459 131 I N 1.823 122.419 120.570 0.044 0.000 2.465 131 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 131 I C 0.359 176.643 176.117 0.279 0.000 1.014 131 I CA -1.001 60.438 61.300 0.231 0.000 1.093 131 I CB 2.105 40.280 38.000 0.291 0.000 1.267 131 I HN 0.607 nan 8.210 nan 0.000 0.431 132 T N 0.401 115.094 114.554 0.232 0.000 2.759 132 T HA 0.009 4.359 4.350 -0.000 0.000 0.273 132 T C 1.317 176.128 174.700 0.185 0.000 0.938 132 T CA -0.116 62.065 62.100 0.136 0.000 1.197 132 T CB 0.037 68.840 68.868 -0.110 0.000 0.887 132 T HN 0.871 nan 8.240 nan 0.000 0.540 133 T N 0.205 114.875 114.554 0.193 0.000 2.857 133 T HA 0.023 4.373 4.350 -0.000 0.000 0.266 133 T C 0.567 175.424 174.700 0.262 0.000 1.048 133 T CA 0.506 62.664 62.100 0.097 0.000 1.139 133 T CB -0.079 68.690 68.868 -0.165 0.000 0.874 133 T HN 0.735 nan 8.240 nan 0.000 0.455 134 K N 0.114 120.647 120.400 0.222 0.000 2.571 134 K HA 0.219 4.539 4.320 -0.000 0.000 0.252 134 K C -1.233 175.424 176.600 0.095 0.000 0.956 134 K CA -0.769 55.568 56.287 0.083 0.000 0.822 134 K CB 1.520 34.015 32.500 -0.010 0.000 1.286 134 K HN 0.282 nan 8.250 nan 0.000 0.439 135 H N 1.928 120.996 119.070 -0.004 0.000 2.683 135 H HA 0.215 4.771 4.556 -0.000 0.000 0.276 135 H C 0.749 175.897 175.328 -0.300 0.000 1.564 135 H CA 0.083 56.064 56.048 -0.112 0.000 1.590 135 H CB 0.884 30.586 29.762 -0.100 0.000 1.692 135 H HN 0.700 nan 8.280 nan 0.000 0.871 136 H N 0.437 119.179 119.070 -0.546 0.000 2.353 136 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 136 H C 1.992 176.693 175.328 -1.045 0.000 1.090 136 H CA 1.532 56.846 56.048 -1.223 0.000 1.327 136 H CB -0.298 28.124 29.762 -2.233 0.000 1.383 136 H HN 0.685 nan 8.280 nan 0.000 0.508 137 E N 0.469 120.434 120.200 -0.392 0.000 2.233 137 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 137 E C 1.527 178.157 176.600 0.050 0.000 1.004 137 E CA 1.126 57.547 56.400 0.034 0.000 0.819 137 E CB -0.365 29.524 29.700 0.316 0.000 0.738 137 E HN 0.477 nan 8.360 nan 0.000 0.478 138 G N 0.802 109.596 108.800 -0.012 0.000 2.159 138 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.256 138 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.256 138 G C -0.103 174.851 174.900 0.089 0.000 0.977 138 G CA 0.108 45.223 45.100 0.026 0.000 0.652 138 G HN 0.423 nan 8.290 nan 0.000 0.531 139 F N 2.629 122.542 119.950 -0.062 0.000 2.472 139 F HA 0.558 5.085 4.527 -0.000 0.000 0.364 139 F C 0.776 176.451 175.800 -0.209 0.000 1.090 139 F CA -1.142 56.771 58.000 -0.145 0.000 1.188 139 F CB 0.313 39.171 39.000 -0.237 0.000 1.105 139 F HN 0.209 nan 8.300 nan 0.000 0.536 140 C N 7.792 126.552 119.300 -0.900 0.000 2.330 140 C HA 0.300 4.760 4.460 -0.000 0.000 0.344 140 C C 1.660 176.001 174.990 -1.083 0.000 1.273 140 C CA -0.935 57.559 59.018 -0.874 0.000 1.879 140 C CB 0.534 27.530 27.740 -1.239 0.000 2.376 140 C HN 0.935 nan 8.230 nan 0.000 0.534 141 L N 1.377 122.275 121.223 -0.541 0.000 2.610 141 L HA 0.072 4.412 4.340 -0.000 0.000 0.232 141 L C 0.436 177.263 176.870 -0.072 0.000 1.149 141 L CA 0.526 55.140 54.840 -0.377 0.000 0.872 141 L CB -0.387 41.594 42.059 -0.131 0.000 0.992 141 L HN 0.860 nan 8.230 nan 0.000 0.447 142 W N -0.718 120.431 121.300 -0.252 0.000 2.781 142 W HA 0.466 5.125 4.660 -0.001 0.000 0.345 142 W C -2.572 173.896 176.519 -0.085 0.000 1.085 142 W CA -2.474 54.824 57.345 -0.079 0.000 1.198 142 W CB 0.501 30.010 29.460 0.082 0.000 1.423 142 W HN -0.322 nan 8.180 nan 0.000 0.532 143 P HA -0.004 nan 4.420 nan 0.000 0.230 143 P C 0.184 177.282 177.300 -0.337 0.000 1.791 143 P CA 0.295 63.256 63.100 -0.231 0.000 1.020 143 P CB 0.241 31.911 31.700 -0.051 0.000 1.977 144 S N 2.123 117.354 115.700 -0.781 0.000 2.552 144 S HA -0.035 4.435 4.470 -0.000 0.000 0.289 144 S C 1.306 175.756 174.600 -0.249 0.000 1.304 144 S CA -0.328 57.549 58.200 -0.539 0.000 1.063 144 S CB 0.233 62.988 63.200 -0.742 0.000 0.848 144 S HN 0.387 nan 8.310 nan 0.000 0.499 145 K N 4.009 124.285 120.400 -0.207 0.000 2.505 145 K HA 0.005 4.325 4.320 -0.000 0.000 0.192 145 K C -0.311 175.985 176.600 -0.506 0.000 1.025 145 K CA 0.654 56.722 56.287 -0.366 0.000 1.086 145 K CB -0.077 32.175 32.500 -0.413 0.000 0.840 145 K HN 0.793 nan 8.250 nan 0.000 0.514 146 Y N 0.065 120.355 120.300 -0.017 0.000 2.481 146 Y HA 0.207 4.757 4.550 -0.000 0.000 0.247 146 Y C 0.425 176.406 175.900 0.136 0.000 1.151 146 Y CA -0.226 57.912 58.100 0.063 0.000 1.238 146 Y CB 1.311 39.797 38.460 0.044 0.000 1.179 146 Y HN 0.037 nan 8.280 nan 0.000 0.524 147 T N -0.456 114.163 114.554 0.108 0.000 2.885 147 T HA 0.209 4.558 4.350 -0.000 0.000 0.322 147 T C 0.246 174.855 174.700 -0.151 0.000 1.387 147 T CA -0.766 61.356 62.100 0.037 0.000 1.041 147 T CB 1.226 70.206 68.868 0.186 0.000 1.287 147 T HN 0.239 nan 8.240 nan 0.000 0.491 148 K N 1.684 121.891 120.400 -0.322 0.000 2.432 148 K HA 0.037 4.357 4.320 -0.000 0.000 0.196 148 K C -0.376 176.023 176.600 -0.334 0.000 1.038 148 K CA 0.616 56.680 56.287 -0.371 0.000 0.986 148 K CB -0.169 32.067 32.500 -0.441 0.000 0.782 148 K HN 0.538 nan 8.250 nan 0.000 0.485 149 Y N 3.022 123.311 120.300 -0.018 0.000 2.736 149 Y HA 0.166 4.716 4.550 -0.000 0.000 0.339 149 Y C 0.385 176.244 175.900 -0.068 0.000 1.301 149 Y CA -0.372 57.747 58.100 0.031 0.000 1.676 149 Y CB -0.148 38.361 38.460 0.082 0.000 1.725 149 Y HN 0.138 nan 8.280 nan 0.000 0.466 150 T N -4.246 110.287 114.554 -0.035 0.000 2.838 150 T HA 0.359 4.709 4.350 -0.000 0.000 0.292 150 T C 0.979 175.567 174.700 -0.188 0.000 1.113 150 T CA -0.377 61.507 62.100 -0.361 0.000 1.008 150 T CB 0.946 69.546 68.868 -0.446 0.000 1.259 150 T HN 0.107 nan 8.240 nan 0.000 0.520 151 V N -0.329 119.337 119.914 -0.413 0.000 2.546 151 V HA 0.018 4.138 4.120 -0.000 0.000 0.254 151 V C 2.904 179.005 176.094 0.012 0.000 1.076 151 V CA 1.934 64.150 62.300 -0.140 0.000 1.087 151 V CB -2.092 29.648 31.823 -0.138 0.000 0.674 151 V HN 1.051 nan 8.190 nan 0.000 0.470 152 A N 0.795 123.582 122.820 -0.055 0.000 1.972 152 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 152 A C 1.783 179.367 177.584 0.000 0.000 1.169 152 A CA 1.819 53.841 52.037 -0.025 0.000 0.635 152 A CB -0.686 18.274 19.000 -0.066 0.000 0.810 152 A HN 0.609 nan 8.150 nan 0.000 0.446 153 N N 0.535 119.238 118.700 0.005 0.000 2.327 153 N HA 0.072 4.812 4.740 -0.000 0.000 0.231 153 N C -0.053 175.492 175.510 0.059 0.000 1.130 153 N CA 0.822 53.882 53.050 0.018 0.000 0.845 153 N CB 0.243 38.723 38.487 -0.012 0.000 1.073 153 N HN 0.670 nan 8.380 nan 0.000 0.496 154 T N -4.102 110.513 114.554 0.102 0.000 2.930 154 T HA 0.448 4.797 4.350 -0.000 0.000 0.290 154 T C -2.088 172.703 174.700 0.151 0.000 1.052 154 T CA -1.844 60.346 62.100 0.151 0.000 1.017 154 T CB 2.499 71.545 68.868 0.297 0.000 1.137 154 T HN -0.324 nan 8.240 nan 0.000 0.511 155 P HA -0.070 nan 4.420 nan 0.000 0.217 155 P C 0.829 178.211 177.300 0.138 0.000 1.148 155 P CA 0.839 64.003 63.100 0.106 0.000 0.828 155 P CB -0.135 31.613 31.700 0.080 0.000 0.783 156 Y N 0.573 120.927 120.300 0.090 0.000 2.314 156 Y HA -0.164 4.386 4.550 0.000 0.000 0.293 156 Y C 1.592 177.539 175.900 0.079 0.000 1.129 156 Y CA 1.531 59.675 58.100 0.074 0.000 1.201 156 Y CB -0.113 38.402 38.460 0.091 0.000 0.999 156 Y HN -0.177 nan 8.280 nan 0.000 0.541 157 K N -1.424 119.068 120.400 0.153 0.000 3.870 157 K HA -0.302 4.018 4.320 -0.000 0.000 0.370 157 K C 0.451 177.084 176.600 0.054 0.000 0.607 157 K CA 1.783 58.101 56.287 0.051 0.000 1.617 157 K CB -1.195 31.287 32.500 -0.030 0.000 1.221 157 K HN 0.233 nan 8.250 nan 0.000 0.485 158 R N 1.755 122.274 120.500 0.032 0.000 2.679 158 R HA 0.055 4.394 4.340 -0.000 0.000 0.269 158 R C 0.157 176.549 176.300 0.154 0.000 1.076 158 R CA -0.208 55.926 56.100 0.058 0.000 1.160 158 R CB 0.241 30.524 30.300 -0.027 0.000 1.054 158 R HN 0.091 nan 8.270 nan 0.000 0.507 159 D N 3.065 123.544 120.400 0.131 0.000 2.498 159 D HA -0.002 4.638 4.640 -0.000 0.000 0.229 159 D C 1.316 177.704 176.300 0.147 0.000 1.188 159 D CA -0.123 53.967 54.000 0.151 0.000 1.028 159 D CB 0.185 41.103 40.800 0.196 0.000 1.087 159 D HN 0.353 nan 8.370 nan 0.000 0.510 160 I N 2.631 123.262 120.570 0.101 0.000 2.113 160 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 160 I C 2.153 178.299 176.117 0.049 0.000 1.064 160 I CA 0.815 62.121 61.300 0.010 0.000 1.320 160 I CB -0.812 37.128 38.000 -0.099 0.000 1.028 160 I HN 0.411 nan 8.210 nan 0.000 0.406 161 L N 1.392 122.625 121.223 0.016 0.000 1.989 161 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 161 L C 2.482 179.235 176.870 -0.195 0.000 1.071 161 L CA 2.399 57.176 54.840 -0.105 0.000 0.749 161 L CB -1.335 40.583 42.059 -0.235 0.000 0.890 161 L HN 0.234 nan 8.230 nan 0.000 0.431 162 G N -1.329 107.398 108.800 -0.122 0.000 2.440 162 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 162 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 162 G C 1.437 176.397 174.900 0.100 0.000 1.154 162 G CA 0.839 45.969 45.100 0.050 0.000 0.767 162 G HN 0.557 nan 8.290 nan 0.000 0.552 163 E N -0.049 120.221 120.200 0.118 0.000 2.110 163 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 163 E C 2.553 179.181 176.600 0.046 0.000 0.988 163 E CA 0.417 56.885 56.400 0.112 0.000 0.804 163 E CB -0.148 29.672 29.700 0.201 0.000 0.745 163 E HN 0.403 nan 8.360 nan 0.000 0.458 164 L N 0.383 121.643 121.223 0.061 0.000 2.056 164 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 164 L C 2.481 179.385 176.870 0.056 0.000 1.078 164 L CA 0.600 55.428 54.840 -0.019 0.000 0.749 164 L CB -0.393 41.764 42.059 0.165 0.000 0.901 164 L HN 0.040 nan 8.230 nan 0.000 0.433 165 V N 0.397 120.383 119.914 0.121 0.000 2.252 165 V HA -0.384 3.736 4.120 -0.000 0.000 0.249 165 V C 2.603 178.777 176.094 0.134 0.000 1.056 165 V CA 2.294 64.692 62.300 0.164 0.000 1.022 165 V CB -0.558 31.333 31.823 0.114 0.000 0.641 165 V HN 0.454 nan 8.190 nan 0.000 0.445 166 K N 0.113 120.570 120.400 0.095 0.000 2.001 166 K HA -0.228 4.092 4.320 -0.000 0.000 0.214 166 K C 2.188 178.807 176.600 0.032 0.000 1.050 166 K CA 1.930 58.259 56.287 0.070 0.000 0.934 166 K CB -0.498 32.041 32.500 0.063 0.000 0.718 166 K HN 0.408 nan 8.250 nan 0.000 0.443 167 A N 0.089 122.887 122.820 -0.037 0.000 1.877 167 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 167 A C 2.061 179.616 177.584 -0.048 0.000 1.186 167 A CA 1.577 53.553 52.037 -0.102 0.000 0.620 167 A CB -0.988 17.868 19.000 -0.240 0.000 0.822 167 A HN 0.466 nan 8.150 nan 0.000 0.443 168 Y N 0.624 120.957 120.300 0.053 0.000 2.145 168 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 168 Y C 2.461 178.374 175.900 0.022 0.000 1.145 168 Y CA 1.403 59.526 58.100 0.040 0.000 1.148 168 Y CB -0.740 37.751 38.460 0.053 0.000 0.981 168 Y HN 0.303 nan 8.280 nan 0.000 0.507 169 N N 0.226 119.035 118.700 0.180 0.000 2.149 169 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 169 N C 1.256 176.807 175.510 0.068 0.000 1.019 169 N CA 1.553 54.666 53.050 0.104 0.000 0.857 169 N CB -0.527 38.013 38.487 0.088 0.000 0.997 169 N HN 0.337 nan 8.380 nan 0.000 0.426 170 D N 0.764 121.198 120.400 0.057 0.000 2.218 170 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 170 D C 1.003 177.320 176.300 0.028 0.000 0.976 170 D CA 0.778 54.797 54.000 0.032 0.000 0.853 170 D CB -0.025 40.785 40.800 0.016 0.000 0.939 170 D HN 0.321 nan 8.370 nan 0.000 0.481 171 E N -0.474 119.754 120.200 0.046 0.000 2.465 171 E HA 0.174 4.524 4.350 -0.000 0.000 0.191 171 E C 1.153 177.767 176.600 0.023 0.000 1.053 171 E CA 0.204 56.625 56.400 0.035 0.000 0.869 171 E CB 0.499 30.232 29.700 0.056 0.000 0.977 171 E HN 0.259 nan 8.360 nan 0.000 0.483 172 G N 1.845 110.660 108.800 0.026 0.000 2.143 172 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 172 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 172 G C 0.279 175.182 174.900 0.006 0.000 0.991 172 G CA 0.103 45.207 45.100 0.008 0.000 0.689 172 G HN 0.278 nan 8.290 nan 0.000 0.522 173 I N 1.315 121.906 120.570 0.036 0.000 2.336 173 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 173 I C -0.222 175.905 176.117 0.018 0.000 0.991 173 I CA -0.962 60.346 61.300 0.014 0.000 1.227 173 I CB 1.040 39.055 38.000 0.026 0.000 1.366 173 I HN -0.062 nan 8.210 nan 0.000 0.466 174 D N 5.545 125.938 120.400 -0.012 0.000 2.362 174 D HA 0.254 4.893 4.640 -0.000 0.000 0.242 174 D C -0.315 175.967 176.300 -0.029 0.000 1.132 174 D CA 0.040 54.039 54.000 -0.002 0.000 0.907 174 D CB 1.811 42.611 40.800 0.001 0.000 1.195 174 D HN 0.033 nan 8.370 nan 0.000 0.429 175 V N 2.149 122.073 119.914 0.016 0.000 2.555 175 V HA 0.278 4.398 4.120 -0.000 0.000 0.302 175 V C -0.189 175.935 176.094 0.050 0.000 1.038 175 V CA -0.669 61.631 62.300 -0.001 0.000 0.887 175 V CB 1.628 33.482 31.823 0.052 0.000 0.991 175 V HN 0.483 nan 8.190 nan 0.000 0.434 176 H N 3.811 122.789 119.070 -0.154 0.000 2.569 176 H HA 0.537 5.093 4.556 -0.000 0.000 0.357 176 H C -1.436 173.878 175.328 -0.023 0.000 1.153 176 H CA -0.822 55.118 56.048 -0.178 0.000 1.193 176 H CB 2.187 31.923 29.762 -0.043 0.000 1.602 176 H HN 0.416 nan 8.280 nan 0.000 0.523 177 F N 2.218 122.052 119.950 -0.193 0.000 2.388 177 F HA 0.101 4.627 4.527 -0.001 0.000 0.358 177 F C 0.012 175.844 175.800 0.053 0.000 1.122 177 F CA -1.257 56.630 58.000 -0.188 0.000 1.056 177 F CB 0.002 38.670 39.000 -0.554 0.000 1.155 177 F HN 0.462 nan 8.300 nan 0.000 0.461 178 Y N 4.627 125.105 120.300 0.296 0.000 2.425 178 Y HA 0.384 4.933 4.550 -0.000 0.000 0.331 178 Y C -1.348 174.756 175.900 0.339 0.000 1.157 178 Y CA -0.354 58.011 58.100 0.442 0.000 1.372 178 Y CB 0.649 39.426 38.460 0.529 0.000 1.253 178 Y HN 0.469 nan 8.280 nan 0.000 0.536 179 F N 5.689 125.472 119.950 -0.279 0.000 2.653 179 F HA 0.288 4.815 4.527 -0.000 0.000 0.327 179 F C -1.091 174.521 175.800 -0.315 0.000 1.195 179 F CA -0.669 57.237 58.000 -0.156 0.000 0.993 179 F CB 1.313 40.236 39.000 -0.129 0.000 1.259 179 F HN 0.433 nan 8.300 nan 0.000 0.478 180 S N 4.875 120.261 115.700 -0.524 0.000 2.416 180 S HA 0.308 4.778 4.470 -0.000 0.000 0.287 180 S C 0.854 175.253 174.600 -0.336 0.000 1.139 180 S CA -0.508 57.469 58.200 -0.371 0.000 1.058 180 S CB 0.841 63.859 63.200 -0.303 0.000 0.967 180 S HN 0.592 nan 8.310 nan 0.000 0.495 181 V N 6.450 126.383 119.914 0.032 0.000 2.261 181 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 181 V C 1.745 177.849 176.094 0.017 0.000 1.047 181 V CA 1.526 63.959 62.300 0.221 0.000 1.015 181 V CB -0.568 31.385 31.823 0.218 0.000 0.642 181 V HN 0.928 nan 8.190 nan 0.000 0.446 182 M N 1.782 121.173 119.600 -0.348 0.000 2.286 182 M HA -0.038 4.442 4.480 -0.000 0.000 0.365 182 M C -0.472 175.400 176.300 -0.713 0.000 1.443 182 M CA 0.907 55.667 55.300 -0.901 0.000 0.951 182 M CB -0.060 31.989 32.600 -0.919 0.000 1.961 182 M HN 0.248 nan 8.290 nan 0.000 0.468 183 D N 5.530 125.488 120.400 -0.735 0.000 2.476 183 D HA 0.141 4.781 4.640 -0.000 0.000 0.251 183 D C -0.316 175.874 176.300 -0.183 0.000 1.291 183 D CA -0.319 53.504 54.000 -0.295 0.000 0.939 183 D CB 0.528 41.441 40.800 0.189 0.000 1.221 183 D HN 0.727 nan 8.370 nan 0.000 0.567 184 W N 2.314 123.478 121.300 -0.227 0.000 2.961 184 W HA -0.028 4.632 4.660 -0.000 0.000 0.240 184 W C 1.878 178.326 176.519 -0.119 0.000 1.305 184 W CA 0.441 57.677 57.345 -0.181 0.000 1.465 184 W CB -1.025 28.301 29.460 -0.224 0.000 1.135 184 W HN 0.449 nan 8.180 nan 0.000 0.688 185 S N -0.986 114.775 115.700 0.101 0.000 2.492 185 S HA 0.049 4.519 4.470 -0.000 0.000 0.218 185 S C 0.600 175.256 174.600 0.094 0.000 1.016 185 S CA -0.060 58.151 58.200 0.019 0.000 0.916 185 S CB -0.138 63.023 63.200 -0.064 0.000 0.791 185 S HN 0.037 nan 8.310 nan 0.000 0.513 186 N N 2.830 121.591 118.700 0.102 0.000 2.457 186 N HA 0.389 5.129 4.740 -0.000 0.000 0.250 186 N C -2.118 173.451 175.510 0.098 0.000 0.982 186 N CA -2.249 50.831 53.050 0.049 0.000 0.941 186 N CB 1.825 40.251 38.487 -0.102 0.000 1.120 186 N HN 0.016 nan 8.380 nan 0.000 0.505 187 P HA -0.016 nan 4.420 nan 0.000 0.226 187 P C 0.041 177.376 177.300 0.057 0.000 1.153 187 P CA 0.743 63.882 63.100 0.064 0.000 0.777 187 P CB 0.508 32.238 31.700 0.051 0.000 0.794 188 D N -1.524 118.924 120.400 0.079 0.000 2.371 188 D HA -0.103 4.537 4.640 -0.000 0.000 0.221 188 D C 0.616 176.937 176.300 0.035 0.000 0.986 188 D CA 0.363 54.422 54.000 0.098 0.000 0.899 188 D CB -0.733 40.150 40.800 0.138 0.000 0.902 188 D HN 0.235 nan 8.370 nan 0.000 0.530 189 Y N 2.137 122.266 120.300 -0.285 0.000 2.511 189 Y HA 0.123 4.673 4.550 -0.000 0.000 0.332 189 Y C 0.398 176.094 175.900 -0.339 0.000 1.177 189 Y CA -0.003 57.631 58.100 -0.776 0.000 1.422 189 Y CB 0.388 38.292 38.460 -0.928 0.000 1.271 189 Y HN -0.305 nan 8.280 nan 0.000 0.550 190 R N 4.933 124.820 120.500 -1.022 0.000 2.750 190 R HA 0.160 4.500 4.340 -0.000 0.000 0.281 190 R C -0.305 175.166 176.300 -1.383 0.000 0.972 190 R CA -0.692 54.883 56.100 -0.874 0.000 0.912 190 R CB 1.045 31.008 30.300 -0.562 0.000 1.187 190 R HN 0.863 nan 8.270 nan 0.000 0.464 191 Y N -0.578 119.345 120.300 -0.629 0.000 2.365 191 Y HA 0.089 4.639 4.550 -0.000 0.000 0.293 191 Y C 0.617 176.284 175.900 -0.389 0.000 1.119 191 Y CA 0.679 58.537 58.100 -0.403 0.000 1.203 191 Y CB 0.595 38.976 38.460 -0.132 0.000 1.026 191 Y HN 0.396 nan 8.280 nan 0.000 0.549 192 D N -1.288 118.958 120.400 -0.257 0.000 2.661 192 D HA 0.285 4.925 4.640 -0.000 0.000 0.228 192 D C -1.511 174.613 176.300 -0.292 0.000 1.210 192 D CA -0.503 53.345 54.000 -0.253 0.000 0.826 192 D CB 1.862 42.597 40.800 -0.108 0.000 1.542 192 D HN -0.272 nan 8.370 nan 0.000 0.447 193 I N 3.014 123.424 120.570 -0.267 0.000 2.297 193 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 193 I C 1.117 177.171 176.117 -0.106 0.000 1.033 193 I CA -0.175 61.010 61.300 -0.191 0.000 1.253 193 I CB 0.986 38.885 38.000 -0.168 0.000 1.396 193 I HN 0.317 nan 8.210 nan 0.000 0.476 194 K N 3.293 123.644 120.400 -0.081 0.000 2.402 194 K HA 0.182 4.501 4.320 -0.000 0.000 0.204 194 K C 0.240 176.818 176.600 -0.036 0.000 1.056 194 K CA 0.097 56.353 56.287 -0.052 0.000 1.069 194 K CB 0.914 33.386 32.500 -0.047 0.000 0.888 194 K HN 0.756 nan 8.250 nan 0.000 0.546 195 S N -0.954 114.725 115.700 -0.035 0.000 2.611 195 S HA 0.242 4.712 4.470 -0.000 0.000 0.268 195 S C 0.151 174.742 174.600 -0.015 0.000 1.156 195 S CA -0.803 57.384 58.200 -0.022 0.000 0.817 195 S CB 1.862 65.051 63.200 -0.018 0.000 1.122 195 S HN -0.089 nan 8.310 nan 0.000 0.466 196 K N 1.095 121.490 120.400 -0.008 0.000 2.097 196 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 196 K C 1.932 178.535 176.600 0.005 0.000 1.049 196 K CA 2.094 58.380 56.287 -0.002 0.000 0.933 196 K CB -0.406 32.093 32.500 -0.002 0.000 0.717 196 K HN 0.659 nan 8.250 nan 0.000 0.442 197 E N 0.920 121.122 120.200 0.002 0.000 2.077 197 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 197 E C 0.956 177.563 176.600 0.012 0.000 0.989 197 E CA 1.721 58.126 56.400 0.007 0.000 0.800 197 E CB -0.256 29.446 29.700 0.003 0.000 0.746 197 E HN 0.332 nan 8.360 nan 0.000 0.452 198 D N 0.437 120.835 120.400 -0.003 0.000 2.097 198 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 198 D C 2.016 178.334 176.300 0.030 0.000 0.989 198 D CA 1.539 55.532 54.000 -0.012 0.000 0.827 198 D CB -0.598 40.163 40.800 -0.065 0.000 0.966 198 D HN 0.168 nan 8.370 nan 0.000 0.456 199 S N -0.212 115.503 115.700 0.025 0.000 2.400 199 S HA -0.122 4.348 4.470 -0.000 0.000 0.232 199 S C 1.887 176.545 174.600 0.098 0.000 1.025 199 S CA 0.650 58.890 58.200 0.067 0.000 0.993 199 S CB -0.072 63.150 63.200 0.036 0.000 0.808 199 S HN 0.100 nan 8.310 nan 0.000 0.478 200 I N 1.405 122.014 120.570 0.065 0.000 2.339 200 I HA 0.030 4.200 4.170 -0.000 0.000 0.245 200 I C 2.833 178.995 176.117 0.075 0.000 1.096 200 I CA 1.122 62.457 61.300 0.059 0.000 1.408 200 I CB -1.832 36.188 38.000 0.034 0.000 1.092 200 I HN 0.357 nan 8.210 nan 0.000 0.423 201 A N 0.834 123.701 122.820 0.077 0.000 1.865 201 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 201 A C 2.272 179.936 177.584 0.132 0.000 1.191 201 A CA 1.605 53.692 52.037 0.084 0.000 0.623 201 A CB -1.235 17.803 19.000 0.063 0.000 0.826 201 A HN 0.343 nan 8.150 nan 0.000 0.444 202 F N 0.762 120.697 119.950 -0.025 0.000 2.216 202 F HA -0.121 4.406 4.527 0.000 0.000 0.300 202 F C 2.770 178.598 175.800 0.048 0.000 1.085 202 F CA 1.424 59.406 58.000 -0.030 0.000 1.326 202 F CB -0.351 38.574 39.000 -0.126 0.000 1.027 202 F HN 0.243 nan 8.300 nan 0.000 0.497 203 S N -0.093 115.681 115.700 0.123 0.000 2.383 203 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 203 S C 2.274 176.881 174.600 0.012 0.000 1.030 203 S CA 1.304 59.550 58.200 0.076 0.000 1.002 203 S CB -0.239 63.023 63.200 0.104 0.000 0.829 203 S HN 0.428 nan 8.310 nan 0.000 0.467 204 R N -0.966 119.552 120.500 0.029 0.000 2.115 204 R HA 0.029 4.368 4.340 -0.000 0.000 0.226 204 R C 2.016 178.326 176.300 0.018 0.000 1.100 204 R CA 1.245 57.362 56.100 0.029 0.000 0.980 204 R CB -0.417 29.909 30.300 0.043 0.000 0.875 204 R HN 0.538 nan 8.270 nan 0.000 0.445 205 F N 1.325 121.171 119.950 -0.173 0.000 2.234 205 F HA -0.091 4.436 4.527 0.000 0.000 0.299 205 F C 1.724 177.380 175.800 -0.241 0.000 1.087 205 F CA 1.223 59.098 58.000 -0.208 0.000 1.340 205 F CB 0.076 38.879 39.000 -0.329 0.000 1.031 205 F HN -0.101 nan 8.300 nan 0.000 0.500 206 L N -0.263 120.738 121.223 -0.369 0.000 2.240 206 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 206 L C 2.355 179.122 176.870 -0.171 0.000 1.106 206 L CA 1.207 55.733 54.840 -0.524 0.000 0.793 206 L CB -0.725 40.887 42.059 -0.745 0.000 0.927 206 L HN 0.217 nan 8.230 nan 0.000 0.446 207 E N 0.611 120.766 120.200 -0.075 0.000 2.072 207 E HA -0.245 4.105 4.350 -0.000 0.000 0.190 207 E C 2.154 178.699 176.600 -0.093 0.000 0.982 207 E CA 1.016 57.405 56.400 -0.018 0.000 0.803 207 E CB -0.062 29.645 29.700 0.011 0.000 0.755 207 E HN 0.367 nan 8.360 nan 0.000 0.453 208 F N 1.604 121.387 119.950 -0.278 0.000 2.095 208 F HA -0.236 4.290 4.527 -0.000 0.000 0.298 208 F C 2.202 177.787 175.800 -0.358 0.000 1.104 208 F CA 2.211 60.001 58.000 -0.350 0.000 1.232 208 F CB -0.744 38.034 39.000 -0.370 0.000 0.987 208 F HN -0.044 nan 8.300 nan 0.000 0.475 209 T N 0.391 114.660 114.554 -0.474 0.000 2.652 209 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 209 T C 1.405 175.976 174.700 -0.216 0.000 1.039 209 T CA 1.719 63.609 62.100 -0.350 0.000 1.153 209 T CB -0.613 68.131 68.868 -0.206 0.000 0.863 209 T HN 0.265 nan 8.240 nan 0.000 0.428 210 D N 1.125 121.488 120.400 -0.061 0.000 2.149 210 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 210 D C 2.172 178.343 176.300 -0.215 0.000 1.001 210 D CA 1.007 54.977 54.000 -0.051 0.000 0.849 210 D CB -0.497 40.363 40.800 0.100 0.000 0.939 210 D HN 0.225 nan 8.370 nan 0.000 0.449 211 N N 0.308 118.787 118.700 -0.369 0.000 2.084 211 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 211 N C 1.811 177.046 175.510 -0.458 0.000 1.030 211 N CA 0.785 53.483 53.050 -0.586 0.000 0.849 211 N CB -0.251 37.495 38.487 -1.235 0.000 1.012 211 N HN 0.404 nan 8.380 nan 0.000 0.423 212 Q N 0.292 119.834 119.800 -0.431 0.000 2.079 212 Q HA -0.005 4.335 4.340 -0.000 0.000 0.200 212 Q C 2.236 178.211 176.000 -0.042 0.000 0.974 212 Q CA 0.764 56.562 55.803 -0.008 0.000 0.840 212 Q CB -0.136 28.665 28.738 0.104 0.000 0.898 212 Q HN 0.354 nan 8.270 nan 0.000 0.430 213 L N 0.698 121.764 121.223 -0.263 0.000 2.012 213 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 213 L C 2.353 179.079 176.870 -0.241 0.000 1.073 213 L CA 1.436 56.049 54.840 -0.378 0.000 0.748 213 L CB -0.375 41.381 42.059 -0.505 0.000 0.891 213 L HN 0.152 nan 8.230 nan 0.000 0.431 214 K N -0.250 120.042 120.400 -0.181 0.000 2.057 214 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 214 K C 2.042 178.631 176.600 -0.017 0.000 1.049 214 K CA 1.360 57.585 56.287 -0.103 0.000 0.931 214 K CB -0.128 32.326 32.500 -0.078 0.000 0.714 214 K HN 0.285 nan 8.250 nan 0.000 0.440 215 E N 1.183 121.412 120.200 0.049 0.000 2.049 215 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 215 E C 1.986 178.581 176.600 -0.008 0.000 1.007 215 E CA 1.184 57.658 56.400 0.123 0.000 0.809 215 E CB -0.023 29.900 29.700 0.372 0.000 0.749 215 E HN 0.207 nan 8.360 nan 0.000 0.450 216 L N 0.170 121.352 121.223 -0.068 0.000 2.046 216 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 216 L C 2.644 179.679 176.870 0.276 0.000 1.077 216 L CA 1.124 55.958 54.840 -0.011 0.000 0.747 216 L CB -0.438 41.619 42.059 -0.005 0.000 0.896 216 L HN 0.223 nan 8.230 nan 0.000 0.432 217 A N -0.223 122.740 122.820 0.239 0.000 2.019 217 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 217 A C 2.364 179.995 177.584 0.079 0.000 1.164 217 A CA 2.144 54.309 52.037 0.213 0.000 0.644 217 A CB -0.722 18.315 19.000 0.061 0.000 0.805 217 A HN 0.548 nan 8.150 nan 0.000 0.449 218 T N -3.247 111.311 114.554 0.008 0.000 3.010 218 T HA 0.065 4.415 4.350 -0.000 0.000 0.252 218 T C 1.960 176.597 174.700 -0.106 0.000 1.047 218 T CA 0.622 62.703 62.100 -0.033 0.000 1.140 218 T CB -0.209 68.644 68.868 -0.023 0.000 0.885 218 T HN 0.437 nan 8.240 nan 0.000 0.464 219 R N 0.303 120.659 120.500 -0.240 0.000 2.092 219 R HA 0.039 4.379 4.340 -0.000 0.000 0.231 219 R C 0.043 175.953 176.300 -0.650 0.000 1.119 219 R CA 1.018 56.786 56.100 -0.552 0.000 0.970 219 R CB -0.154 29.577 30.300 -0.949 0.000 0.864 219 R HN 0.478 nan 8.270 nan 0.000 0.440 220 Y N 0.073 120.436 120.300 0.106 0.000 2.638 220 Y HA 0.278 4.828 4.550 -0.000 0.000 0.367 220 Y C -1.829 174.099 175.900 0.045 0.000 1.001 220 Y CA -2.868 55.305 58.100 0.122 0.000 1.133 220 Y CB 0.859 39.490 38.460 0.286 0.000 1.199 220 Y HN -0.005 nan 8.280 nan 0.000 0.642 221 P HA -0.112 nan 4.420 nan 0.000 0.234 221 P C 1.209 178.524 177.300 0.025 0.000 1.167 221 P CA 1.240 64.371 63.100 0.052 0.000 0.763 221 P CB 0.028 31.746 31.700 0.030 0.000 0.835 222 T N -3.667 110.906 114.554 0.033 0.000 3.113 222 T HA 0.052 4.402 4.350 -0.000 0.000 0.256 222 T C 0.888 175.534 174.700 -0.091 0.000 1.131 222 T CA -0.289 61.809 62.100 -0.004 0.000 1.074 222 T CB -0.982 67.905 68.868 0.031 0.000 0.944 222 T HN -0.070 nan 8.240 nan 0.000 0.516 223 V N 2.226 122.012 119.914 -0.214 0.000 2.720 223 V HA 0.124 4.244 4.120 -0.000 0.000 0.307 223 V C 0.752 176.670 176.094 -0.293 0.000 1.071 223 V CA 0.313 62.309 62.300 -0.507 0.000 1.199 223 V CB 0.535 31.726 31.823 -1.054 0.000 0.900 223 V HN 0.317 nan 8.190 nan 0.000 0.494 224 K N 3.642 123.882 120.400 -0.268 0.000 2.373 224 K HA 0.323 4.643 4.320 -0.000 0.000 0.200 224 K C -0.240 176.215 176.600 -0.242 0.000 1.054 224 K CA 0.306 56.502 56.287 -0.152 0.000 1.065 224 K CB 0.299 32.793 32.500 -0.011 0.000 0.886 224 K HN 0.901 nan 8.250 nan 0.000 0.546 225 D N -0.856 119.311 120.400 -0.387 0.000 2.787 225 D HA 0.258 4.897 4.640 -0.000 0.000 0.215 225 D C -1.708 174.421 176.300 -0.286 0.000 1.246 225 D CA -0.458 53.354 54.000 -0.312 0.000 0.798 225 D CB 0.813 41.124 40.800 -0.814 0.000 1.649 225 D HN -0.241 nan 8.370 nan 0.000 0.507 226 F N 2.798 122.722 119.950 -0.044 0.000 2.444 226 F HA 0.498 5.025 4.527 -0.001 0.000 0.342 226 F C -0.700 175.094 175.800 -0.010 0.000 1.121 226 F CA -0.658 57.275 58.000 -0.111 0.000 0.997 226 F CB 1.518 40.337 39.000 -0.303 0.000 1.130 226 F HN 0.365 nan 8.300 nan 0.000 0.454 227 W N 6.715 127.991 121.300 -0.040 0.000 2.363 227 W HA 0.546 5.206 4.660 -0.000 0.000 0.314 227 W C -1.508 174.965 176.519 -0.076 0.000 0.994 227 W CA -1.063 56.351 57.345 0.116 0.000 1.449 227 W CB 0.458 30.104 29.460 0.310 0.000 1.248 227 W HN 0.276 nan 8.180 nan 0.000 0.409 228 F N 4.520 124.398 119.950 -0.121 0.000 2.429 228 F HA 0.258 4.784 4.527 -0.000 0.000 0.348 228 F C 0.785 176.320 175.800 -0.442 0.000 1.109 228 F CA 0.509 58.398 58.000 -0.184 0.000 1.232 228 F CB 0.719 39.645 39.000 -0.123 0.000 1.157 228 F HN 0.170 nan 8.300 nan 0.000 0.564 229 D N -0.298 119.982 120.400 -0.200 0.000 2.579 229 D HA 0.462 5.102 4.640 -0.000 0.000 0.257 229 D C -0.038 176.131 176.300 -0.218 0.000 1.176 229 D CA -0.010 53.875 54.000 -0.191 0.000 0.914 229 D CB 1.891 42.565 40.800 -0.210 0.000 1.431 229 D HN 0.698 nan 8.370 nan 0.000 0.454 230 G N 0.612 109.113 108.800 -0.498 0.000 2.338 230 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.296 230 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.296 230 G C 0.453 174.833 174.900 -0.867 0.000 1.040 230 G CA 0.987 45.346 45.100 -1.235 0.000 1.004 230 G HN 0.733 nan 8.290 nan 0.000 0.509 231 T N -4.100 110.059 114.554 -0.659 0.000 3.231 231 T HA 0.319 4.669 4.350 -0.000 0.000 0.292 231 T C 1.287 175.924 174.700 -0.105 0.000 1.001 231 T CA 0.637 62.586 62.100 -0.252 0.000 0.920 231 T CB -0.350 68.458 68.868 -0.099 0.000 1.140 231 T HN 0.989 nan 8.240 nan 0.000 0.525 232 W N 0.479 121.817 121.300 0.063 0.000 3.077 232 W HA 0.501 5.161 4.660 -0.000 0.000 0.266 232 W C -0.436 176.126 176.519 0.072 0.000 1.300 232 W CA -0.878 56.504 57.345 0.061 0.000 1.586 232 W CB -0.351 29.162 29.460 0.088 0.000 1.103 232 W HN -0.089 nan 8.180 nan 0.000 0.652 233 D N 1.001 121.474 120.400 0.123 0.000 2.368 233 D HA 0.138 4.778 4.640 -0.000 0.000 0.240 233 D C 1.613 177.945 176.300 0.054 0.000 1.169 233 D CA 0.869 54.969 54.000 0.166 0.000 0.906 233 D CB 1.394 42.253 40.800 0.099 0.000 1.187 233 D HN 0.067 nan 8.370 nan 0.000 0.435 234 A N 1.291 124.128 122.820 0.029 0.000 1.940 234 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 234 A C 2.113 179.612 177.584 -0.141 0.000 1.176 234 A CA 2.249 54.267 52.037 -0.033 0.000 0.631 234 A CB -0.609 18.372 19.000 -0.032 0.000 0.814 234 A HN 0.579 nan 8.150 nan 0.000 0.446 235 S N -0.159 115.356 115.700 -0.308 0.000 2.368 235 S HA -0.145 4.324 4.470 -0.000 0.000 0.225 235 S C 1.736 176.115 174.600 -0.369 0.000 1.030 235 S CA 1.513 59.332 58.200 -0.635 0.000 0.999 235 S CB -1.037 61.343 63.200 -1.367 0.000 0.844 235 S HN 0.300 nan 8.310 nan 0.000 0.459 236 V N 2.495 122.317 119.914 -0.152 0.000 2.307 236 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 236 V C 2.636 178.734 176.094 0.007 0.000 1.045 236 V CA 1.846 64.153 62.300 0.010 0.000 1.024 236 V CB -0.790 31.046 31.823 0.022 0.000 0.651 236 V HN 0.449 nan 8.190 nan 0.000 0.449 237 K N 0.364 120.763 120.400 -0.001 0.000 2.074 237 K HA -0.226 4.093 4.320 -0.000 0.000 0.209 237 K C 2.145 178.765 176.600 0.034 0.000 1.048 237 K CA 1.658 57.958 56.287 0.022 0.000 0.926 237 K CB -0.258 32.261 32.500 0.031 0.000 0.713 237 K HN 0.382 nan 8.250 nan 0.000 0.444 238 K N 0.410 120.815 120.400 0.009 0.000 2.439 238 K HA -0.054 4.266 4.320 -0.000 0.000 0.197 238 K C 0.194 176.873 176.600 0.132 0.000 1.041 238 K CA 0.736 57.049 56.287 0.044 0.000 0.970 238 K CB 0.036 32.527 32.500 -0.015 0.000 0.773 238 K HN 0.154 nan 8.250 nan 0.000 0.479 239 N N -0.614 118.158 118.700 0.120 0.000 2.598 239 N HA 0.079 4.819 4.740 -0.000 0.000 0.309 239 N C 0.652 176.099 175.510 -0.106 0.000 1.645 239 N CA -0.291 52.856 53.050 0.161 0.000 0.936 239 N CB 1.391 39.995 38.487 0.196 0.000 1.323 239 N HN 0.083 nan 8.380 nan 0.000 0.497 240 G N 0.780 109.588 108.800 0.013 0.000 2.450 240 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 240 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 240 G C 1.354 176.077 174.900 -0.295 0.000 1.130 240 G CA 0.614 45.680 45.100 -0.058 0.000 0.760 240 G HN 0.655 nan 8.290 nan 0.000 0.557 241 W N 0.170 121.123 121.300 -0.578 0.000 2.305 241 W HA -0.209 4.450 4.660 -0.001 0.000 0.308 241 W C 2.020 178.270 176.519 -0.448 0.000 1.226 241 W CA 1.010 57.637 57.345 -1.197 0.000 1.253 241 W CB -1.221 27.621 29.460 -1.029 0.000 1.146 241 W HN 0.312 nan 8.180 nan 0.000 0.507 242 W N 3.737 123.938 121.300 -1.832 0.000 2.379 242 W HA -0.199 4.461 4.660 -0.000 0.000 0.307 242 W C 3.113 179.194 176.519 -0.730 0.000 1.200 242 W CA 3.836 60.204 57.345 -1.629 0.000 1.297 242 W CB -0.690 27.789 29.460 -1.635 0.000 1.140 242 W HN 0.011 nan 8.180 nan 0.000 0.507 243 T N -0.767 113.443 114.554 -0.574 0.000 2.665 243 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 243 T C 1.900 176.176 174.700 -0.707 0.000 1.035 243 T CA 2.256 63.950 62.100 -0.677 0.000 1.151 243 T CB -1.194 67.478 68.868 -0.328 0.000 0.862 243 T HN 0.207 nan 8.240 nan 0.000 0.438 244 A N 1.770 124.307 122.820 -0.472 0.000 1.902 244 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 244 A C 2.219 179.593 177.584 -0.351 0.000 1.181 244 A CA 2.138 53.992 52.037 -0.305 0.000 0.623 244 A CB -1.304 17.660 19.000 -0.060 0.000 0.818 244 A HN 0.910 nan 8.150 nan 0.000 0.443 245 H N -0.066 118.709 119.070 -0.493 0.000 2.353 245 H HA 0.063 4.618 4.556 -0.000 0.000 0.300 245 H C 2.004 176.981 175.328 -0.586 0.000 1.090 245 H CA 2.076 57.868 56.048 -0.426 0.000 1.327 245 H CB -0.363 29.210 29.762 -0.316 0.000 1.383 245 H HN 0.344 nan 8.280 nan 0.000 0.508 246 A N 0.832 122.827 122.820 -1.376 0.000 1.877 246 A HA -0.232 4.087 4.320 -0.000 0.000 0.216 246 A C 2.420 179.485 177.584 -0.864 0.000 1.186 246 A CA 1.770 52.993 52.037 -1.356 0.000 0.620 246 A CB -0.897 17.035 19.000 -1.781 0.000 0.822 246 A HN 0.731 nan 8.150 nan 0.000 0.443 247 E N -0.935 118.835 120.200 -0.716 0.000 2.033 247 E HA -0.339 4.011 4.350 -0.000 0.000 0.199 247 E C 2.231 178.618 176.600 -0.355 0.000 1.011 247 E CA 1.807 57.937 56.400 -0.450 0.000 0.815 247 E CB -0.174 29.310 29.700 -0.361 0.000 0.755 247 E HN 0.563 nan 8.360 nan 0.000 0.451 248 Q N 0.561 120.160 119.800 -0.336 0.000 2.084 248 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 248 Q C 2.112 177.963 176.000 -0.248 0.000 0.978 248 Q CA 2.050 57.715 55.803 -0.231 0.000 0.844 248 Q CB -0.367 28.279 28.738 -0.152 0.000 0.898 248 Q HN 0.462 nan 8.270 nan 0.000 0.426 249 M N -1.042 118.333 119.600 -0.375 0.000 2.117 249 M HA -0.153 4.326 4.480 -0.000 0.000 0.262 249 M C 1.499 177.618 176.300 -0.301 0.000 1.065 249 M CA 1.493 56.586 55.300 -0.347 0.000 1.114 249 M CB -0.024 32.255 32.600 -0.535 0.000 1.361 249 M HN 0.334 nan 8.290 nan 0.000 0.408 250 L N -0.052 120.951 121.223 -0.368 0.000 2.109 250 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 250 L C 2.380 179.135 176.870 -0.191 0.000 1.086 250 L CA 1.047 55.685 54.840 -0.337 0.000 0.760 250 L CB -0.474 41.284 42.059 -0.502 0.000 0.910 250 L HN 0.288 nan 8.230 nan 0.000 0.437 251 K N -0.065 120.232 120.400 -0.171 0.000 2.148 251 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 251 K C 1.923 178.472 176.600 -0.085 0.000 1.050 251 K CA 1.081 57.305 56.287 -0.105 0.000 0.942 251 K CB 0.006 32.444 32.500 -0.102 0.000 0.724 251 K HN 0.357 nan 8.250 nan 0.000 0.446 252 E N 0.809 120.948 120.200 -0.101 0.000 2.047 252 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 252 E C 2.023 178.585 176.600 -0.064 0.000 0.987 252 E CA 0.813 57.169 56.400 -0.074 0.000 0.799 252 E CB 0.031 29.686 29.700 -0.075 0.000 0.752 252 E HN 0.231 nan 8.360 nan 0.000 0.449 253 L N 0.510 121.684 121.223 -0.083 0.000 2.156 253 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 253 L C 0.488 177.338 176.870 -0.033 0.000 1.095 253 L CA 0.481 55.284 54.840 -0.063 0.000 0.770 253 L CB 0.392 42.398 42.059 -0.089 0.000 0.914 253 L HN -0.074 nan 8.230 nan 0.000 0.439 254 V N 0.257 120.153 119.914 -0.030 0.000 2.340 254 V HA 0.276 4.396 4.120 -0.000 0.000 0.277 254 V C -2.368 173.721 176.094 -0.009 0.000 1.017 254 V CA -1.585 60.715 62.300 0.000 0.000 0.820 254 V CB 1.011 32.865 31.823 0.051 0.000 1.028 254 V HN -0.054 nan 8.190 nan 0.000 0.436 255 P HA 0.154 nan 4.420 nan 0.000 0.261 255 P C 1.152 178.446 177.300 -0.009 0.000 1.183 255 P CA 1.584 64.677 63.100 -0.012 0.000 0.761 255 P CB 0.554 32.249 31.700 -0.008 0.000 0.785 256 G N 1.780 110.572 108.800 -0.013 0.000 2.184 256 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.264 256 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.264 256 G C 0.354 175.245 174.900 -0.015 0.000 0.975 256 G CA 0.001 45.094 45.100 -0.011 0.000 0.642 256 G HN 0.657 nan 8.290 nan 0.000 0.536 257 V N 0.887 120.795 119.914 -0.010 0.000 2.901 257 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 257 V C 0.994 177.080 176.094 -0.014 0.000 1.084 257 V CA 0.754 63.056 62.300 0.003 0.000 1.184 257 V CB 1.045 32.905 31.823 0.062 0.000 0.941 257 V HN 1.528 nan 8.190 nan 0.000 0.493 258 A N 7.687 130.490 122.820 -0.029 0.000 2.303 258 A HA 0.788 5.108 4.320 -0.000 0.000 0.317 258 A C -0.694 176.950 177.584 0.100 0.000 1.149 258 A CA -0.640 51.370 52.037 -0.046 0.000 0.822 258 A CB 0.720 19.549 19.000 -0.286 0.000 1.131 258 A HN 0.663 nan 8.150 nan 0.000 0.493 259 I N 2.831 123.452 120.570 0.085 0.000 2.533 259 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 259 I C -0.614 175.394 176.117 -0.180 0.000 1.056 259 I CA -0.757 60.587 61.300 0.073 0.000 1.057 259 I CB 1.712 39.710 38.000 -0.004 0.000 1.240 259 I HN 0.891 nan 8.210 nan 0.000 0.423 260 N N 3.606 122.154 118.700 -0.253 0.000 2.483 260 N HA 0.058 4.798 4.740 -0.000 0.000 0.269 260 N C 0.880 176.102 175.510 -0.480 0.000 1.209 260 N CA -0.198 52.394 53.050 -0.763 0.000 0.969 260 N CB 0.969 39.107 38.487 -0.581 0.000 1.173 260 N HN 0.591 nan 8.380 nan 0.000 0.475 261 S N 0.889 116.305 115.700 -0.474 0.000 2.399 261 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 261 S C 1.698 176.038 174.600 -0.433 0.000 1.022 261 S CA 0.781 58.776 58.200 -0.342 0.000 0.983 261 S CB -0.397 62.675 63.200 -0.213 0.000 0.803 261 S HN 0.718 nan 8.310 nan 0.000 0.480 262 R N 0.445 120.699 120.500 -0.410 0.000 2.200 262 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 262 R C 2.226 178.287 176.300 -0.398 0.000 1.127 262 R CA 1.180 56.951 56.100 -0.549 0.000 0.989 262 R CB -0.472 29.657 30.300 -0.285 0.000 0.869 262 R HN 0.534 nan 8.270 nan 0.000 0.459 263 L N 0.677 121.707 121.223 -0.321 0.000 2.056 263 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 263 L C 0.308 176.970 176.870 -0.347 0.000 1.078 263 L CA 1.513 56.142 54.840 -0.352 0.000 0.749 263 L CB -0.134 41.583 42.059 -0.571 0.000 0.901 263 L HN -0.024 nan 8.230 nan 0.000 0.433 264 R N 0.913 121.202 120.500 -0.352 0.000 2.390 264 R HA 0.597 4.937 4.340 -0.000 0.000 0.291 264 R C -0.532 175.647 176.300 -0.201 0.000 1.070 264 R CA 0.418 56.346 56.100 -0.286 0.000 1.014 264 R CB 0.759 30.895 30.300 -0.273 0.000 1.007 264 R HN 0.344 nan 8.270 nan 0.000 0.466 265 A N 2.525 125.267 122.820 -0.129 0.000 2.393 265 A HA 0.400 4.719 4.320 -0.000 0.000 0.306 265 A C -0.645 176.943 177.584 0.006 0.000 1.050 265 A CA -0.916 51.092 52.037 -0.048 0.000 0.724 265 A CB 1.300 20.288 19.000 -0.020 0.000 1.248 265 A HN 0.721 nan 8.150 nan 0.000 0.424 266 D N 0.743 121.171 120.400 0.046 0.000 2.478 266 D HA 0.244 4.884 4.640 -0.000 0.000 0.269 266 D C 0.043 176.440 176.300 0.162 0.000 1.232 266 D CA -0.258 53.808 54.000 0.109 0.000 1.059 266 D CB 0.168 41.011 40.800 0.071 0.000 1.104 266 D HN 0.323 nan 8.370 nan 0.000 0.566 267 D N -0.676 119.846 120.400 0.204 0.000 2.172 267 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 267 D C 1.193 177.575 176.300 0.136 0.000 0.999 267 D CA 1.304 55.435 54.000 0.218 0.000 0.856 267 D CB -0.093 40.784 40.800 0.128 0.000 0.934 267 D HN 0.311 nan 8.370 nan 0.000 0.453 268 K N -0.284 120.171 120.400 0.092 0.000 2.458 268 K HA 0.243 4.563 4.320 -0.000 0.000 0.194 268 K C 1.247 177.886 176.600 0.065 0.000 1.024 268 K CA 0.492 56.820 56.287 0.068 0.000 1.108 268 K CB 0.186 32.716 32.500 0.050 0.000 0.846 268 K HN 0.222 nan 8.250 nan 0.000 0.518 269 G N 1.989 110.834 108.800 0.075 0.000 2.160 269 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 269 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 269 G C -0.080 174.854 174.900 0.056 0.000 1.008 269 G CA 0.318 45.454 45.100 0.061 0.000 0.724 269 G HN 0.236 nan 8.290 nan 0.000 0.514 270 K N 0.501 120.936 120.400 0.057 0.000 2.201 270 K HA 0.648 4.968 4.320 -0.000 0.000 0.278 270 K C 0.841 177.473 176.600 0.053 0.000 1.027 270 K CA -0.498 55.827 56.287 0.062 0.000 0.909 270 K CB 0.429 32.968 32.500 0.064 0.000 1.062 270 K HN 0.409 nan 8.250 nan 0.000 0.465 271 R N 2.453 122.997 120.500 0.073 0.000 2.720 271 R HA 0.394 4.734 4.340 -0.000 0.000 0.272 271 R C 0.339 176.699 176.300 0.101 0.000 0.991 271 R CA -0.773 55.339 56.100 0.021 0.000 1.010 271 R CB 1.119 31.422 30.300 0.005 0.000 1.141 271 R HN 0.842 nan 8.270 nan 0.000 0.494 272 H N -0.016 119.001 119.070 -0.087 0.000 4.891 272 H HA -0.262 4.293 4.556 -0.000 0.000 0.059 272 H C -0.361 174.711 175.328 -0.427 0.000 0.587 272 H CA 2.186 58.090 56.048 -0.240 0.000 0.970 272 H CB -1.015 28.676 29.762 -0.118 0.000 0.535 272 H HN 0.393 nan 8.280 nan 0.000 0.802 273 F N 3.594 123.549 119.950 0.007 0.000 2.436 273 F HA 0.281 4.808 4.527 -0.000 0.000 0.340 273 F C 0.743 176.516 175.800 -0.045 0.000 1.113 273 F CA -0.684 57.268 58.000 -0.079 0.000 1.022 273 F CB 1.096 40.018 39.000 -0.131 0.000 1.128 273 F HN 0.178 nan 8.300 nan 0.000 0.466 274 D N 0.564 121.021 120.400 0.096 0.000 2.369 274 D HA 0.016 4.656 4.640 -0.000 0.000 0.241 274 D C 1.024 177.367 176.300 0.071 0.000 1.271 274 D CA -0.283 53.754 54.000 0.061 0.000 0.942 274 D CB 0.564 41.380 40.800 0.026 0.000 1.129 274 D HN 0.359 nan 8.370 nan 0.000 0.476 275 S N -0.840 114.889 115.700 0.049 0.000 2.419 275 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 275 S C 1.012 175.630 174.600 0.031 0.000 1.019 275 S CA 0.600 58.824 58.200 0.039 0.000 0.982 275 S CB -0.575 62.644 63.200 0.031 0.000 0.789 275 S HN 0.505 nan 8.310 nan 0.000 0.490 276 N N 0.895 119.614 118.700 0.032 0.000 2.375 276 N HA 0.134 4.874 4.740 -0.000 0.000 0.220 276 N C 0.971 176.504 175.510 0.038 0.000 1.170 276 N CA 0.411 53.478 53.050 0.028 0.000 0.833 276 N CB 0.324 38.825 38.487 0.023 0.000 1.069 276 N HN 0.445 nan 8.380 nan 0.000 0.479 277 G N 1.647 110.474 108.800 0.044 0.000 2.187 277 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.261 277 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.261 277 G C 0.098 175.069 174.900 0.118 0.000 1.000 277 G CA 0.231 45.353 45.100 0.037 0.000 0.718 277 G HN 0.393 nan 8.290 nan 0.000 0.519 278 R N -0.868 119.716 120.500 0.140 0.000 2.407 278 R HA 0.558 4.897 4.340 -0.000 0.000 0.303 278 R C 0.237 176.580 176.300 0.072 0.000 0.981 278 R CA -1.088 55.090 56.100 0.131 0.000 0.905 278 R CB 1.408 31.744 30.300 0.060 0.000 1.099 278 R HN 0.182 nan 8.270 nan 0.000 0.459 279 L N 3.648 124.824 121.223 -0.077 0.000 2.513 279 L HA 0.102 4.441 4.340 -0.000 0.000 0.272 279 L C -0.457 176.198 176.870 -0.358 0.000 1.187 279 L CA 1.148 55.632 54.840 -0.594 0.000 0.895 279 L CB 0.300 41.924 42.059 -0.725 0.000 1.147 279 L HN 0.550 nan 8.230 nan 0.000 0.483 280 M N 4.417 123.777 119.600 -0.400 0.000 2.478 280 M HA 0.609 5.089 4.480 -0.000 0.000 0.327 280 M C 0.863 176.988 176.300 -0.292 0.000 1.187 280 M CA 0.118 55.258 55.300 -0.265 0.000 1.022 280 M CB 1.423 33.894 32.600 -0.216 0.000 1.629 280 M HN 0.898 nan 8.290 nan 0.000 0.461 281 G N 1.476 110.137 108.800 -0.232 0.000 2.642 281 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.231 281 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.231 281 G C -0.319 174.478 174.900 -0.172 0.000 1.338 281 G CA -0.115 44.847 45.100 -0.230 0.000 0.883 281 G HN 0.778 nan 8.290 nan 0.000 0.570 282 D N -0.427 119.884 120.400 -0.148 0.000 2.389 282 D HA 0.264 4.904 4.640 -0.000 0.000 0.206 282 D C 0.670 177.047 176.300 0.128 0.000 1.055 282 D CA 1.899 55.889 54.000 -0.017 0.000 0.856 282 D CB 0.522 41.317 40.800 -0.008 0.000 0.957 282 D HN 0.677 nan 8.370 nan 0.000 0.509 283 Y N -1.366 118.918 120.300 -0.027 0.000 2.641 283 Y HA 0.383 4.932 4.550 -0.000 0.000 0.333 283 Y C -1.042 174.966 175.900 0.179 0.000 1.174 283 Y CA -1.386 56.797 58.100 0.137 0.000 1.057 283 Y CB 0.875 39.428 38.460 0.154 0.000 1.322 283 Y HN -0.338 nan 8.280 nan 0.000 0.457 284 E N 2.189 122.665 120.200 0.460 0.000 2.194 284 E HA 0.466 4.816 4.350 -0.000 0.000 0.284 284 E C -1.009 175.964 176.600 0.621 0.000 1.035 284 E CA -0.517 56.095 56.400 0.353 0.000 0.836 284 E CB 0.885 30.860 29.700 0.457 0.000 1.070 284 E HN 0.703 nan 8.360 nan 0.000 0.401 285 S N 2.605 118.548 115.700 0.405 0.000 2.498 285 S HA 0.730 5.200 4.470 -0.000 0.000 0.317 285 S C 0.067 174.876 174.600 0.348 0.000 1.090 285 S CA -0.276 58.262 58.200 0.563 0.000 1.089 285 S CB 1.542 65.055 63.200 0.521 0.000 0.997 285 S HN 0.636 nan 8.310 nan 0.000 0.470 286 G N 2.001 110.979 108.800 0.297 0.000 3.678 286 G HA2 0.275 4.235 3.960 -0.000 0.000 0.235 286 G HA3 0.275 4.235 3.960 -0.000 0.000 0.235 286 G C -0.473 174.775 174.900 0.580 0.000 3.905 286 G CA -0.773 44.688 45.100 0.601 0.000 0.513 286 G HN 0.890 nan 8.290 nan 0.000 0.266 287 Y N -1.237 119.252 120.300 0.315 0.000 2.988 287 Y HA -0.208 4.342 4.550 -0.000 0.000 0.193 287 Y C 0.680 176.750 175.900 0.284 0.000 1.388 287 Y CA 0.772 59.018 58.100 0.243 0.000 0.904 287 Y CB -1.601 36.991 38.460 0.219 0.000 1.297 287 Y HN 0.508 nan 8.280 nan 0.000 0.432 288 E N 1.160 121.587 120.200 0.379 0.000 2.316 288 E HA 0.432 4.782 4.350 -0.000 0.000 0.275 288 E C 0.731 177.486 176.600 0.258 0.000 1.029 288 E CA -0.319 56.319 56.400 0.397 0.000 0.871 288 E CB 0.374 30.380 29.700 0.510 0.000 1.022 288 E HN 0.326 nan 8.360 nan 0.000 0.418 289 R N 1.284 121.898 120.500 0.190 0.000 4.023 289 R HA -0.289 4.051 4.340 -0.000 0.000 0.368 289 R C -0.504 175.847 176.300 0.086 0.000 1.187 289 R CA 1.411 57.568 56.100 0.095 0.000 1.089 289 R CB -1.755 28.584 30.300 0.064 0.000 1.574 289 R HN 0.585 nan 8.270 nan 0.000 0.564 290 R N 0.047 120.630 120.500 0.137 0.000 2.605 290 R HA 0.417 4.756 4.340 -0.000 0.000 0.291 290 R C -0.601 175.800 176.300 0.168 0.000 1.226 290 R CA -0.894 55.276 56.100 0.118 0.000 0.981 290 R CB 0.939 31.297 30.300 0.097 0.000 1.215 290 R HN -0.092 nan 8.270 nan 0.000 0.428 291 L N 3.046 124.280 121.223 0.019 0.000 2.467 291 L HA 0.303 4.643 4.340 -0.000 0.000 0.270 291 L C -1.676 175.086 176.870 -0.179 0.000 1.205 291 L CA -1.909 52.832 54.840 -0.165 0.000 0.828 291 L CB 0.385 42.114 42.059 -0.550 0.000 1.101 291 L HN 0.309 nan 8.230 nan 0.000 0.479 292 P HA -0.080 nan 4.420 nan 0.000 0.264 292 P C -0.703 176.600 177.300 0.006 0.000 1.183 292 P CA 0.037 62.936 63.100 -0.335 0.000 0.763 292 P CB 0.286 31.551 31.700 -0.725 0.000 0.807 293 D N 4.806 125.217 120.400 0.019 0.000 2.417 293 D HA 0.009 4.649 4.640 -0.000 0.000 0.250 293 D C -1.494 174.832 176.300 0.043 0.000 1.166 293 D CA -1.520 52.518 54.000 0.064 0.000 0.881 293 D CB 0.868 41.684 40.800 0.026 0.000 1.164 293 D HN 0.156 nan 8.370 nan 0.000 0.467 294 P HA -0.060 nan 4.420 nan 0.000 0.230 294 P C 1.110 178.421 177.300 0.018 0.000 1.158 294 P CA 0.312 63.423 63.100 0.019 0.000 0.769 294 P CB 0.467 32.132 31.700 -0.057 0.000 0.807 295 V N -0.562 119.353 119.914 0.001 0.000 2.690 295 V HA 0.054 4.174 4.120 -0.000 0.000 0.240 295 V C 1.965 178.056 176.094 -0.004 0.000 1.078 295 V CA 1.330 63.632 62.300 0.003 0.000 1.102 295 V CB -0.512 31.305 31.823 -0.009 0.000 0.800 295 V HN 0.019 nan 8.190 nan 0.000 0.479 296 K N -0.133 120.260 120.400 -0.011 0.000 2.356 296 K HA 0.074 4.394 4.320 -0.000 0.000 0.195 296 K C 0.257 176.838 176.600 -0.032 0.000 1.037 296 K CA 0.580 56.858 56.287 -0.015 0.000 1.014 296 K CB 0.244 32.738 32.500 -0.009 0.000 0.815 296 K HN 0.299 nan 8.250 nan 0.000 0.507 297 D N 0.905 121.274 120.400 -0.052 0.000 2.755 297 D HA 0.112 4.752 4.640 -0.000 0.000 0.257 297 D C 0.840 177.037 176.300 -0.171 0.000 1.291 297 D CA 0.051 53.995 54.000 -0.094 0.000 0.836 297 D CB 0.404 41.142 40.800 -0.104 0.000 1.059 297 D HN 0.052 nan 8.370 nan 0.000 0.486 298 L N 0.515 121.647 121.223 -0.152 0.000 2.456 298 L HA -0.121 4.219 4.340 -0.000 0.000 0.224 298 L C 2.419 179.097 176.870 -0.319 0.000 1.148 298 L CA 0.739 55.434 54.840 -0.242 0.000 0.825 298 L CB -0.267 41.691 42.059 -0.168 0.000 0.937 298 L HN 0.082 nan 8.230 nan 0.000 0.450 299 K N 0.511 120.756 120.400 -0.258 0.000 2.160 299 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 299 K C 1.858 177.985 176.600 -0.788 0.000 1.047 299 K CA 1.888 57.985 56.287 -0.317 0.000 0.930 299 K CB -1.015 31.421 32.500 -0.105 0.000 0.720 299 K HN 0.329 nan 8.250 nan 0.000 0.450 300 V N 0.790 120.224 119.914 -0.799 0.000 2.594 300 V HA -0.215 3.905 4.120 -0.000 0.000 0.253 300 V C 2.405 177.946 176.094 -0.921 0.000 1.069 300 V CA 2.094 63.670 62.300 -1.206 0.000 1.082 300 V CB -1.468 29.724 31.823 -1.051 0.000 0.680 300 V HN 0.598 nan 8.190 nan 0.000 0.469 301 T N -1.868 112.348 114.554 -0.564 0.000 3.025 301 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 301 T C 1.694 176.265 174.700 -0.214 0.000 1.126 301 T CA 1.620 63.527 62.100 -0.322 0.000 1.105 301 T CB -0.545 67.997 68.868 -0.543 0.000 0.884 301 T HN 0.686 nan 8.240 nan 0.000 0.522 302 Q N -0.062 119.521 119.800 -0.362 0.000 2.398 302 Q HA 0.201 4.541 4.340 -0.000 0.000 0.204 302 Q C -0.024 176.097 176.000 0.201 0.000 0.932 302 Q CA 0.162 55.931 55.803 -0.058 0.000 0.916 302 Q CB 0.122 28.879 28.738 0.033 0.000 1.024 302 Q HN 0.932 nan 8.270 nan 0.000 0.504 303 W N -0.886 120.560 121.300 0.244 0.000 2.975 303 W HA 0.509 5.168 4.660 -0.000 0.000 0.342 303 W C -0.972 175.775 176.519 0.380 0.000 1.168 303 W CA -1.255 56.256 57.345 0.276 0.000 1.141 303 W CB 0.508 30.134 29.460 0.276 0.000 1.445 303 W HN -0.323 nan 8.180 nan 0.000 0.560 304 D N 2.020 122.772 120.400 0.587 0.000 2.399 304 D HA 0.111 4.751 4.640 -0.000 0.000 0.241 304 D C -0.085 176.712 176.300 0.827 0.000 1.133 304 D CA 0.868 55.179 54.000 0.519 0.000 0.890 304 D CB 0.543 41.551 40.800 0.347 0.000 1.201 304 D HN 0.585 nan 8.370 nan 0.000 0.432 305 W N 0.501 122.110 121.300 0.516 0.000 3.005 305 W HA 0.535 5.195 4.660 -0.000 0.000 0.343 305 W C -1.581 175.265 176.519 0.545 0.000 1.243 305 W CA -0.844 56.881 57.345 0.632 0.000 1.186 305 W CB 1.188 31.028 29.460 0.634 0.000 1.453 305 W HN 0.330 nan 8.180 nan 0.000 0.575 306 E N 1.444 122.145 120.200 0.835 0.000 2.311 306 E HA 0.555 4.904 4.350 -0.000 0.000 0.281 306 E C -1.650 175.412 176.600 0.771 0.000 0.905 306 E CA -0.430 56.307 56.400 0.561 0.000 0.778 306 E CB 2.175 32.246 29.700 0.618 0.000 1.240 306 E HN 0.700 nan 8.360 nan 0.000 0.410 307 A N 2.968 126.125 122.820 0.563 0.000 2.324 307 A HA 0.683 5.003 4.320 -0.000 0.000 0.330 307 A C -0.801 177.061 177.584 0.463 0.000 1.165 307 A CA -0.547 51.855 52.037 0.608 0.000 0.813 307 A CB 0.910 20.242 19.000 0.553 0.000 1.197 307 A HN 0.671 nan 8.150 nan 0.000 0.484 308 C N 2.421 122.040 119.300 0.531 0.000 2.455 308 C HA 0.829 5.289 4.460 -0.000 0.000 0.320 308 C C 0.059 175.340 174.990 0.486 0.000 1.226 308 C CA -0.490 58.836 59.018 0.512 0.000 1.569 308 C CB 0.345 28.446 27.740 0.602 0.000 2.200 308 C HN 0.930 nan 8.230 nan 0.000 0.491 309 M N 1.462 121.225 119.600 0.272 0.000 2.572 309 M HA 0.739 5.219 4.480 -0.000 0.000 0.299 309 M C -0.262 175.843 176.300 -0.325 0.000 1.205 309 M CA -0.178 55.124 55.300 0.003 0.000 0.876 309 M CB 1.861 34.445 32.600 -0.027 0.000 1.728 309 M HN 0.614 nan 8.290 nan 0.000 0.458 310 T N -1.013 113.161 114.554 -0.634 0.000 2.934 310 T HA 0.576 4.925 4.350 -0.000 0.000 0.283 310 T C 0.756 175.142 174.700 -0.524 0.000 1.005 310 T CA -0.839 60.789 62.100 -0.786 0.000 1.041 310 T CB 1.492 69.695 68.868 -1.108 0.000 1.042 310 T HN 0.729 nan 8.240 nan 0.000 0.505 311 I N 0.795 121.044 120.570 -0.536 0.000 2.339 311 I HA 0.130 4.300 4.170 -0.000 0.000 0.245 311 I C -1.480 174.236 176.117 -0.669 0.000 1.096 311 I CA -0.489 60.504 61.300 -0.512 0.000 1.408 311 I CB -0.641 37.116 38.000 -0.405 0.000 1.092 311 I HN 0.475 nan 8.210 nan 0.000 0.423 312 P HA 0.000 nan 4.420 nan 0.000 0.289 312 P C 0.571 177.545 177.300 -0.543 0.000 1.299 312 P CA 0.006 62.590 63.100 -0.860 0.000 0.766 312 P CB 0.480 31.465 31.700 -1.192 0.000 1.226 313 E N -0.272 119.692 120.200 -0.395 0.000 2.051 313 E HA -0.233 4.116 4.350 -0.000 0.000 0.192 313 E C 0.373 176.801 176.600 -0.286 0.000 0.991 313 E CA 1.395 57.642 56.400 -0.255 0.000 0.799 313 E CB -0.083 29.522 29.700 -0.159 0.000 0.748 313 E HN 0.298 nan 8.360 nan 0.000 0.449 314 N N 0.057 118.570 118.700 -0.311 0.000 2.605 314 N HA 0.014 4.754 4.740 -0.000 0.000 0.265 314 N C -1.958 173.416 175.510 -0.227 0.000 1.625 314 N CA -0.147 52.748 53.050 -0.257 0.000 0.862 314 N CB 0.580 39.017 38.487 -0.084 0.000 1.415 314 N HN -0.073 nan 8.380 nan 0.000 0.513 315 Q N 0.320 119.888 119.800 -0.387 0.000 2.357 315 Q HA 0.277 4.616 4.340 -0.000 0.000 0.266 315 Q C -0.018 175.803 176.000 -0.299 0.000 1.021 315 Q CA -0.355 55.340 55.803 -0.179 0.000 0.784 315 Q CB 0.952 29.628 28.738 -0.103 0.000 1.243 315 Q HN 0.436 nan 8.270 nan 0.000 0.465 316 W N 1.870 123.109 121.300 -0.102 0.000 2.726 316 W HA 0.220 4.880 4.660 -0.000 0.000 0.285 316 W C 1.400 177.854 176.519 -0.109 0.000 1.110 316 W CA 0.380 57.527 57.345 -0.329 0.000 1.579 316 W CB -0.096 28.860 29.460 -0.840 0.000 1.118 316 W HN 0.630 nan 8.180 nan 0.000 0.556 317 G N -0.414 108.477 108.800 0.151 0.000 2.606 317 G HA2 0.066 4.026 3.960 -0.000 0.000 0.252 317 G HA3 0.066 4.026 3.960 -0.000 0.000 0.252 317 G C -1.415 173.781 174.900 0.493 0.000 1.206 317 G CA -0.622 44.681 45.100 0.338 0.000 0.861 317 G HN 0.046 nan 8.290 nan 0.000 0.561 318 Y N 1.317 121.929 120.300 0.519 0.000 2.729 318 Y HA 0.090 4.639 4.550 -0.000 0.000 0.331 318 Y C 0.437 176.584 175.900 0.412 0.000 1.208 318 Y CA 0.346 58.691 58.100 0.409 0.000 1.521 318 Y CB -0.007 38.652 38.460 0.331 0.000 1.233 318 Y HN 0.493 nan 8.280 nan 0.000 0.539 319 H N 7.366 126.277 119.070 -0.265 0.000 2.505 319 H HA 0.203 4.759 4.556 -0.000 0.000 0.338 319 H C 0.520 175.513 175.328 -0.559 0.000 1.057 319 H CA -0.518 55.434 56.048 -0.160 0.000 1.202 319 H CB 1.583 31.446 29.762 0.167 0.000 1.466 319 H HN 0.903 nan 8.280 nan 0.000 0.499 320 K N 2.349 122.559 120.400 -0.317 0.000 2.209 320 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 320 K C -0.128 176.539 176.600 0.112 0.000 1.048 320 K CA 1.064 57.286 56.287 -0.109 0.000 0.940 320 K CB 0.484 33.036 32.500 0.086 0.000 0.729 320 K HN 0.170 nan 8.250 nan 0.000 0.451 321 D N -0.362 120.311 120.400 0.455 0.000 2.446 321 D HA 0.076 4.716 4.640 -0.000 0.000 0.251 321 D C -0.601 175.879 176.300 0.300 0.000 1.137 321 D CA -0.738 53.452 54.000 0.316 0.000 0.890 321 D CB 0.341 41.316 40.800 0.291 0.000 1.071 321 D HN 0.128 nan 8.370 nan 0.000 0.528 322 W N 1.888 123.169 121.300 -0.032 0.000 2.770 322 W HA -0.009 4.651 4.660 -0.000 0.000 0.256 322 W C 2.230 178.690 176.519 -0.099 0.000 1.291 322 W CA 0.373 57.658 57.345 -0.100 0.000 1.396 322 W CB -0.452 28.954 29.460 -0.088 0.000 1.114 322 W HN 0.469 nan 8.180 nan 0.000 0.637 323 S N -0.649 115.129 115.700 0.131 0.000 2.555 323 S HA -0.073 4.397 4.470 -0.000 0.000 0.230 323 S C 1.631 176.233 174.600 0.004 0.000 0.978 323 S CA 0.563 58.794 58.200 0.051 0.000 0.934 323 S CB -0.691 62.544 63.200 0.057 0.000 0.766 323 S HN 0.255 nan 8.310 nan 0.000 0.533 324 L N 1.729 122.938 121.223 -0.024 0.000 2.465 324 L HA 0.128 4.468 4.340 -0.000 0.000 0.224 324 L C 1.214 178.026 176.870 -0.097 0.000 1.145 324 L CA 0.533 55.334 54.840 -0.064 0.000 0.834 324 L CB -0.657 41.340 42.059 -0.104 0.000 0.944 324 L HN 0.626 nan 8.230 nan 0.000 0.451 325 S N -3.095 112.531 115.700 -0.124 0.000 2.672 325 S HA 0.272 4.742 4.470 -0.000 0.000 0.271 325 S C -1.156 173.379 174.600 -0.108 0.000 1.171 325 S CA -0.845 57.285 58.200 -0.117 0.000 0.817 325 S CB 1.196 64.292 63.200 -0.173 0.000 1.150 325 S HN 0.003 nan 8.310 nan 0.000 0.478 326 Y N 1.561 121.750 120.300 -0.183 0.000 2.465 326 Y HA 0.536 5.086 4.550 -0.000 0.000 0.331 326 Y C -0.511 175.243 175.900 -0.243 0.000 1.102 326 Y CA -0.260 57.739 58.100 -0.169 0.000 1.358 326 Y CB 0.586 38.963 38.460 -0.138 0.000 1.213 326 Y HN 0.564 nan 8.280 nan 0.000 0.525 327 V N 7.712 127.053 119.914 -0.954 0.000 2.370 327 V HA 0.239 4.359 4.120 -0.000 0.000 0.279 327 V C -0.199 175.290 176.094 -1.007 0.000 1.029 327 V CA -1.196 60.605 62.300 -0.832 0.000 0.870 327 V CB 0.936 32.464 31.823 -0.493 0.000 0.984 327 V HN 0.676 nan 8.190 nan 0.000 0.451 328 K N 2.748 122.784 120.400 -0.607 0.000 2.382 328 K HA 0.278 4.598 4.320 -0.000 0.000 0.275 328 K C 0.727 177.200 176.600 -0.211 0.000 1.009 328 K CA -0.100 56.007 56.287 -0.300 0.000 0.970 328 K CB 0.508 32.921 32.500 -0.144 0.000 0.934 328 K HN 0.867 nan 8.250 nan 0.000 0.479 329 T N -0.494 114.007 114.554 -0.088 0.000 2.849 329 T HA 0.159 4.509 4.350 -0.000 0.000 0.284 329 T C -1.898 172.781 174.700 -0.034 0.000 1.004 329 T CA -1.865 60.211 62.100 -0.040 0.000 1.021 329 T CB 1.131 70.008 68.868 0.015 0.000 1.013 329 T HN 0.221 nan 8.240 nan 0.000 0.527 330 P HA 0.000 nan 4.420 nan 0.000 0.215 330 P C 1.619 178.889 177.300 -0.050 0.000 1.153 330 P CA 0.943 64.028 63.100 -0.025 0.000 0.853 330 P CB -0.092 31.613 31.700 0.007 0.000 0.788 331 I N -0.481 120.073 120.570 -0.026 0.000 2.286 331 I HA -0.237 3.932 4.170 -0.000 0.000 0.248 331 I C 2.176 178.279 176.117 -0.024 0.000 1.115 331 I CA 1.528 62.816 61.300 -0.020 0.000 1.392 331 I CB -0.629 37.395 38.000 0.041 0.000 1.065 331 I HN 0.029 nan 8.210 nan 0.000 0.418 332 E N 0.276 120.463 120.200 -0.022 0.000 2.110 332 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 332 E C 2.304 178.849 176.600 -0.091 0.000 0.988 332 E CA 1.217 57.592 56.400 -0.043 0.000 0.804 332 E CB 0.021 29.729 29.700 0.014 0.000 0.745 332 E HN 0.325 nan 8.360 nan 0.000 0.458 333 V N 1.198 121.056 119.914 -0.094 0.000 2.379 333 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 333 V C 2.209 178.214 176.094 -0.149 0.000 1.044 333 V CA 1.359 63.589 62.300 -0.116 0.000 1.036 333 V CB -0.342 31.417 31.823 -0.107 0.000 0.664 333 V HN 0.245 nan 8.190 nan 0.000 0.453 334 I N 0.289 120.754 120.570 -0.175 0.000 2.208 334 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 334 I C 2.494 178.458 176.117 -0.255 0.000 1.097 334 I CA 1.885 63.022 61.300 -0.272 0.000 1.363 334 I CB -0.467 37.218 38.000 -0.525 0.000 1.051 334 I HN 0.400 nan 8.210 nan 0.000 0.413 335 D N 1.148 121.352 120.400 -0.326 0.000 2.116 335 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 335 D C 2.317 178.334 176.300 -0.471 0.000 0.998 335 D CA 1.605 55.135 54.000 -0.783 0.000 0.836 335 D CB 0.061 40.449 40.800 -0.687 0.000 0.951 335 D HN 0.301 nan 8.370 nan 0.000 0.449 336 R N -0.056 120.285 120.500 -0.264 0.000 2.092 336 R HA -0.035 4.304 4.340 -0.000 0.000 0.231 336 R C 2.685 178.875 176.300 -0.183 0.000 1.119 336 R CA 0.758 56.745 56.100 -0.187 0.000 0.970 336 R CB -0.154 30.067 30.300 -0.131 0.000 0.864 336 R HN 0.312 nan 8.270 nan 0.000 0.440 337 I N 0.161 120.627 120.570 -0.173 0.000 2.127 337 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 337 I C 2.211 178.237 176.117 -0.150 0.000 1.075 337 I CA 1.400 62.620 61.300 -0.133 0.000 1.334 337 I CB -0.388 37.548 38.000 -0.107 0.000 1.040 337 I HN -0.012 nan 8.210 nan 0.000 0.405 338 V N 0.256 120.054 119.914 -0.193 0.000 2.295 338 V HA -0.346 3.774 4.120 -0.000 0.000 0.246 338 V C 2.424 178.258 176.094 -0.433 0.000 1.049 338 V CA 2.316 64.502 62.300 -0.190 0.000 1.024 338 V CB -1.085 30.756 31.823 0.030 0.000 0.648 338 V HN 0.511 nan 8.190 nan 0.000 0.447 339 H N 0.378 118.883 119.070 -0.942 0.000 2.292 339 H HA -0.295 4.260 4.556 -0.000 0.000 0.292 339 H C 2.241 177.415 175.328 -0.258 0.000 1.100 339 H CA 1.959 57.475 56.048 -0.886 0.000 1.238 339 H CB -0.005 29.409 29.762 -0.581 0.000 1.355 339 H HN 0.425 nan 8.280 nan 0.000 0.484 340 A N 0.079 122.903 122.820 0.007 0.000 1.858 340 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 340 A C 2.704 180.247 177.584 -0.069 0.000 1.190 340 A CA 1.772 53.812 52.037 0.005 0.000 0.617 340 A CB -0.921 17.967 19.000 -0.186 0.000 0.827 340 A HN 0.342 nan 8.150 nan 0.000 0.443 341 V N 1.160 121.025 119.914 -0.081 0.000 2.343 341 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 341 V C 2.945 179.093 176.094 0.091 0.000 1.051 341 V CA 2.363 64.646 62.300 -0.029 0.000 1.036 341 V CB -1.026 30.789 31.823 -0.013 0.000 0.654 341 V HN 0.832 nan 8.190 nan 0.000 0.451 342 S N -0.639 115.130 115.700 0.116 0.000 2.469 342 S HA -0.112 4.358 4.470 -0.000 0.000 0.238 342 S C 1.522 176.342 174.600 0.367 0.000 0.998 342 S CA 1.456 59.799 58.200 0.237 0.000 0.957 342 S CB -0.420 62.921 63.200 0.234 0.000 0.764 342 S HN 0.590 nan 8.310 nan 0.000 0.514 343 M N 0.647 120.449 119.600 0.337 0.000 2.589 343 M HA 0.348 4.828 4.480 -0.000 0.000 0.344 343 M C 1.074 177.619 176.300 0.407 0.000 1.168 343 M CA 0.304 55.821 55.300 0.361 0.000 0.956 343 M CB 0.975 33.803 32.600 0.380 0.000 1.370 343 M HN 0.494 nan 8.290 nan 0.000 0.518 344 G N 0.625 109.578 108.800 0.256 0.000 2.147 344 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 344 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 344 G C 0.089 174.858 174.900 -0.219 0.000 1.005 344 G CA -0.049 45.133 45.100 0.137 0.000 0.713 344 G HN 0.624 nan 8.290 nan 0.000 0.515 345 G N -0.859 107.532 108.800 -0.681 0.000 2.511 345 G HA2 0.622 4.582 3.960 -0.000 0.000 0.318 345 G HA3 0.622 4.582 3.960 -0.000 0.000 0.318 345 G C -0.384 174.062 174.900 -0.758 0.000 1.210 345 G CA -0.707 43.424 45.100 -1.615 0.000 0.969 345 G HN 0.247 nan 8.290 nan 0.000 0.484 346 N N -0.738 117.635 118.700 -0.544 0.000 2.463 346 N HA 0.644 5.384 4.740 -0.000 0.000 0.270 346 N C -0.357 175.057 175.510 -0.161 0.000 1.205 346 N CA -0.371 52.547 53.050 -0.220 0.000 0.974 346 N CB 1.619 40.057 38.487 -0.081 0.000 1.197 346 N HN 0.447 nan 8.380 nan 0.000 0.504 347 M N 0.877 120.445 119.600 -0.055 0.000 2.327 347 M HA 0.510 4.990 4.480 -0.000 0.000 0.298 347 M C -2.020 174.278 176.300 -0.003 0.000 1.065 347 M CA -0.719 54.578 55.300 -0.005 0.000 0.916 347 M CB 1.584 34.157 32.600 -0.044 0.000 1.630 347 M HN 0.171 nan 8.290 nan 0.000 0.442 348 V N 5.343 125.296 119.914 0.065 0.000 2.444 348 V HA 0.582 4.702 4.120 -0.000 0.000 0.294 348 V C -0.829 175.333 176.094 0.114 0.000 1.022 348 V CA -0.903 61.416 62.300 0.031 0.000 0.850 348 V CB 1.659 33.541 31.823 0.098 0.000 0.992 348 V HN 0.676 nan 8.190 nan 0.000 0.426 349 V N 4.265 124.216 119.914 0.062 0.000 2.364 349 V HA 0.292 4.412 4.120 -0.000 0.000 0.272 349 V C 0.318 176.446 176.094 0.056 0.000 1.036 349 V CA -0.482 61.823 62.300 0.007 0.000 0.880 349 V CB 1.260 33.054 31.823 -0.047 0.000 0.991 349 V HN 0.943 nan 8.190 nan 0.000 0.460 350 N N 3.912 122.611 118.700 -0.001 0.000 2.529 350 N HA 0.461 5.201 4.740 -0.000 0.000 0.278 350 N C -1.190 174.210 175.510 -0.183 0.000 1.146 350 N CA -0.022 53.118 53.050 0.150 0.000 0.980 350 N CB 0.510 39.100 38.487 0.172 0.000 1.124 350 N HN 0.420 nan 8.380 nan 0.000 0.458 351 F N 0.412 120.551 119.950 0.316 0.000 2.520 351 F HA 0.472 4.999 4.527 0.000 0.000 0.322 351 F C 0.928 176.957 175.800 0.381 0.000 1.103 351 F CA -1.006 57.189 58.000 0.325 0.000 0.926 351 F CB 2.372 41.557 39.000 0.309 0.000 1.154 351 F HN 0.520 nan 8.300 nan 0.000 0.453 352 G N 3.392 112.504 108.800 0.521 0.000 3.102 352 G HA2 0.523 4.483 3.960 -0.000 0.000 0.345 352 G HA3 0.523 4.483 3.960 -0.000 0.000 0.345 352 G C -3.030 172.081 174.900 0.352 0.000 1.200 352 G CA -1.614 43.785 45.100 0.498 0.000 1.163 352 G HN 0.196 nan 8.290 nan 0.000 0.465 353 P HA 0.022 nan 4.420 nan 0.000 0.268 353 P C 0.377 177.552 177.300 -0.208 0.000 1.208 353 P CA 0.059 62.809 63.100 -0.583 0.000 0.777 353 P CB 0.740 31.595 31.700 -1.409 0.000 0.875 354 Q N 0.945 120.514 119.800 -0.386 0.000 2.492 354 Q HA 0.200 4.540 4.340 -0.000 0.000 0.238 354 Q C 1.522 177.480 176.000 -0.070 0.000 1.045 354 Q CA -0.116 55.382 55.803 -0.507 0.000 0.934 354 Q CB 0.157 28.593 28.738 -0.503 0.000 1.276 354 Q HN 0.460 nan 8.270 nan 0.000 0.521 355 A N 1.577 124.283 122.820 -0.190 0.000 2.019 355 A HA -0.203 4.116 4.320 -0.000 0.000 0.219 355 A C 1.279 178.763 177.584 -0.167 0.000 1.164 355 A CA 1.915 53.880 52.037 -0.120 0.000 0.644 355 A CB -0.463 18.437 19.000 -0.168 0.000 0.805 355 A HN 0.864 nan 8.150 nan 0.000 0.449 356 D N -2.421 117.904 120.400 -0.125 0.000 2.349 356 D HA 0.271 4.911 4.640 -0.000 0.000 0.224 356 D C 1.183 177.492 176.300 0.016 0.000 1.029 356 D CA 0.969 54.910 54.000 -0.098 0.000 0.879 356 D CB -0.495 40.254 40.800 -0.085 0.000 0.906 356 D HN 0.784 nan 8.370 nan 0.000 0.528 357 G N -0.279 108.604 108.800 0.138 0.000 2.176 357 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.232 357 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.232 357 G C -0.195 174.794 174.900 0.148 0.000 0.986 357 G CA 0.122 45.365 45.100 0.237 0.000 0.643 357 G HN 0.527 nan 8.290 nan 0.000 0.522 358 D N -0.682 119.682 120.400 -0.060 0.000 2.440 358 D HA 0.719 5.359 4.640 -0.000 0.000 0.258 358 D C -0.191 175.867 176.300 -0.403 0.000 1.092 358 D CA -0.658 53.279 54.000 -0.105 0.000 1.016 358 D CB 0.708 41.500 40.800 -0.013 0.000 1.141 358 D HN -0.032 nan 8.370 nan 0.000 0.552 359 F N 0.624 120.459 119.950 -0.191 0.000 2.443 359 F HA 0.350 4.877 4.527 -0.001 0.000 0.335 359 F C 0.983 176.719 175.800 -0.108 0.000 1.104 359 F CA -1.064 56.823 58.000 -0.189 0.000 1.013 359 F CB 1.089 39.939 39.000 -0.249 0.000 1.136 359 F HN 0.150 nan 8.300 nan 0.000 0.470 360 R N 3.313 123.861 120.500 0.081 0.000 2.756 360 R HA 0.097 4.437 4.340 -0.000 0.000 0.264 360 R C -2.238 174.065 176.300 0.006 0.000 1.026 360 R CA -0.908 55.194 56.100 0.004 0.000 1.121 360 R CB -0.242 29.995 30.300 -0.106 0.000 0.999 360 R HN 0.304 nan 8.270 nan 0.000 0.449 361 P HA -0.172 nan 4.420 nan 0.000 0.216 361 P C 0.398 177.705 177.300 0.012 0.000 1.150 361 P CA 1.471 64.572 63.100 0.002 0.000 0.843 361 P CB 0.137 31.836 31.700 -0.003 0.000 0.787 362 E N -0.428 119.762 120.200 -0.017 0.000 2.150 362 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 362 E C 1.924 178.594 176.600 0.117 0.000 0.985 362 E CA 1.022 57.459 56.400 0.061 0.000 0.814 362 E CB -0.591 29.191 29.700 0.136 0.000 0.752 362 E HN 0.425 nan 8.360 nan 0.000 0.466 363 E N 0.600 120.869 120.200 0.115 0.000 2.072 363 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 363 E C 1.815 178.538 176.600 0.204 0.000 0.982 363 E CA 0.772 57.330 56.400 0.263 0.000 0.803 363 E CB 0.033 29.994 29.700 0.435 0.000 0.755 363 E HN 0.141 nan 8.360 nan 0.000 0.453 364 K N 0.675 121.119 120.400 0.073 0.000 2.057 364 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 364 K C 2.203 178.814 176.600 0.019 0.000 1.049 364 K CA 1.177 57.456 56.287 -0.014 0.000 0.931 364 K CB -0.152 32.333 32.500 -0.025 0.000 0.714 364 K HN 0.037 nan 8.250 nan 0.000 0.440 365 A N 1.325 124.171 122.820 0.044 0.000 1.902 365 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 365 A C 2.159 179.781 177.584 0.062 0.000 1.181 365 A CA 1.720 53.785 52.037 0.046 0.000 0.623 365 A CB -0.461 18.566 19.000 0.046 0.000 0.818 365 A HN 0.282 nan 8.150 nan 0.000 0.443 366 M N 0.413 120.066 119.600 0.089 0.000 2.080 366 M HA -0.064 4.416 4.480 -0.000 0.000 0.260 366 M C 2.149 178.520 176.300 0.118 0.000 1.068 366 M CA 1.996 57.352 55.300 0.093 0.000 1.109 366 M CB -0.690 31.963 32.600 0.088 0.000 1.342 366 M HN 0.360 nan 8.290 nan 0.000 0.405 367 A N -1.149 121.766 122.820 0.158 0.000 1.877 367 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 367 A C 2.227 179.837 177.584 0.043 0.000 1.186 367 A CA 2.388 54.488 52.037 0.106 0.000 0.620 367 A CB -1.488 17.470 19.000 -0.071 0.000 0.822 367 A HN 0.597 nan 8.150 nan 0.000 0.443 368 T N 0.294 114.862 114.554 0.023 0.000 2.746 368 T HA -0.039 4.311 4.350 -0.000 0.000 0.267 368 T C 2.209 176.944 174.700 0.059 0.000 1.039 368 T CA 1.664 63.779 62.100 0.024 0.000 1.142 368 T CB -0.455 68.422 68.868 0.014 0.000 0.866 368 T HN 0.605 nan 8.240 nan 0.000 0.444 369 A N 1.129 123.992 122.820 0.071 0.000 1.877 369 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 369 A C 2.289 179.953 177.584 0.133 0.000 1.186 369 A CA 1.200 53.293 52.037 0.093 0.000 0.620 369 A CB -0.755 18.290 19.000 0.074 0.000 0.822 369 A HN 0.523 nan 8.150 nan 0.000 0.443 370 I N -0.221 120.419 120.570 0.116 0.000 2.226 370 I HA -0.201 3.968 4.170 -0.000 0.000 0.245 370 I C 2.706 178.938 176.117 0.192 0.000 1.100 370 I CA 1.115 62.502 61.300 0.145 0.000 1.374 370 I CB -0.717 37.343 38.000 0.102 0.000 1.057 370 I HN 0.395 nan 8.210 nan 0.000 0.413 371 G N 0.884 109.763 108.800 0.131 0.000 2.442 371 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 371 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 371 G C 1.773 176.744 174.900 0.118 0.000 1.141 371 G CA 0.620 45.787 45.100 0.111 0.000 0.763 371 G HN 0.310 nan 8.290 nan 0.000 0.554 372 K N -0.981 119.495 120.400 0.126 0.000 2.062 372 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 372 K C 2.145 178.830 176.600 0.140 0.000 1.051 372 K CA 0.944 57.293 56.287 0.103 0.000 0.941 372 K CB -0.228 32.332 32.500 0.099 0.000 0.719 372 K HN 0.473 nan 8.250 nan 0.000 0.440 373 W N 1.294 122.633 121.300 0.065 0.000 2.381 373 W HA -0.143 4.516 4.660 -0.000 0.000 0.301 373 W C 1.859 178.447 176.519 0.115 0.000 1.205 373 W CA 1.034 58.461 57.345 0.135 0.000 1.285 373 W CB 0.103 29.649 29.460 0.145 0.000 1.133 373 W HN -0.071 nan 8.180 nan 0.000 0.521 374 M N 0.278 120.072 119.600 0.322 0.000 2.229 374 M HA -0.160 4.320 4.480 -0.000 0.000 0.264 374 M C 1.748 178.057 176.300 0.015 0.000 1.063 374 M CA 1.623 57.024 55.300 0.168 0.000 1.114 374 M CB -1.928 30.804 32.600 0.220 0.000 1.387 374 M HN 0.184 nan 8.290 nan 0.000 0.420 375 N N 0.585 119.285 118.700 -0.000 0.000 2.188 375 N HA -0.160 4.579 4.740 -0.000 0.000 0.184 375 N C 1.782 177.177 175.510 -0.193 0.000 1.018 375 N CA 1.350 54.368 53.050 -0.052 0.000 0.858 375 N CB -0.026 38.436 38.487 -0.041 0.000 0.989 375 N HN 0.336 nan 8.380 nan 0.000 0.426 376 R N -1.697 118.583 120.500 -0.367 0.000 2.090 376 R HA 0.010 4.350 4.340 -0.000 0.000 0.219 376 R C 0.759 176.533 176.300 -0.876 0.000 1.100 376 R CA 1.040 56.736 56.100 -0.674 0.000 0.991 376 R CB -0.046 29.701 30.300 -0.921 0.000 0.893 376 R HN 0.298 nan 8.270 nan 0.000 0.443 377 Y N -1.274 118.638 120.300 -0.647 0.000 2.481 377 Y HA 0.363 4.913 4.550 -0.000 0.000 0.247 377 Y C 1.755 177.307 175.900 -0.581 0.000 1.151 377 Y CA 0.011 57.637 58.100 -0.791 0.000 1.238 377 Y CB 0.598 38.124 38.460 -1.556 0.000 1.179 377 Y HN 0.168 nan 8.280 nan 0.000 0.524 378 G N 0.439 109.073 108.800 -0.277 0.000 2.527 378 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 378 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 378 G C 1.741 176.516 174.900 -0.207 0.000 1.117 378 G CA 0.718 45.657 45.100 -0.268 0.000 0.759 378 G HN 0.315 nan 8.290 nan 0.000 0.556 379 K N 0.459 120.749 120.400 -0.184 0.000 2.209 379 K HA 0.053 4.373 4.320 -0.000 0.000 0.204 379 K C 2.369 178.652 176.600 -0.528 0.000 1.048 379 K CA 0.968 57.124 56.287 -0.219 0.000 0.940 379 K CB -0.143 32.240 32.500 -0.195 0.000 0.729 379 K HN 0.261 nan 8.250 nan 0.000 0.451 380 A N 0.105 122.530 122.820 -0.659 0.000 2.251 380 A HA 0.102 4.422 4.320 -0.000 0.000 0.209 380 A C 1.422 178.896 177.584 -0.185 0.000 1.187 380 A CA 0.202 51.835 52.037 -0.672 0.000 0.823 380 A CB 0.321 19.040 19.000 -0.467 0.000 0.846 380 A HN 0.119 nan 8.150 nan 0.000 0.486 381 V N -1.992 117.798 119.914 -0.206 0.000 3.001 381 V HA 0.111 4.231 4.120 -0.000 0.000 0.228 381 V C 0.380 176.393 176.094 -0.135 0.000 1.204 381 V CA -0.049 62.138 62.300 -0.187 0.000 1.247 381 V CB -0.870 30.760 31.823 -0.321 0.000 1.093 381 V HN 0.419 nan 8.190 nan 0.000 0.504 382 Y N 0.927 121.238 120.300 0.018 0.000 2.620 382 Y HA 0.406 4.956 4.550 0.000 0.000 0.330 382 Y C 1.202 177.120 175.900 0.030 0.000 1.186 382 Y CA 0.010 58.120 58.100 0.017 0.000 1.467 382 Y CB -0.463 38.000 38.460 0.005 0.000 1.262 382 Y HN 0.404 nan 8.280 nan 0.000 0.550 383 A N 0.512 123.448 122.820 0.193 0.000 2.816 383 A HA -0.261 4.059 4.320 -0.000 0.000 0.270 383 A C 0.260 177.921 177.584 0.129 0.000 1.413 383 A CA 0.700 52.817 52.037 0.134 0.000 0.866 383 A CB -2.195 16.879 19.000 0.123 0.000 1.032 383 A HN 0.674 nan 8.150 nan 0.000 0.642 384 C N -0.511 118.862 119.300 0.122 0.000 2.354 384 C HA 0.893 5.353 4.460 -0.000 0.000 0.381 384 C C 0.522 175.584 174.990 0.120 0.000 1.240 384 C CA -0.050 59.051 59.018 0.139 0.000 2.089 384 C CB 1.532 29.369 27.740 0.160 0.000 2.234 384 C HN 0.745 nan 8.230 nan 0.000 0.544 385 D N -2.148 118.336 120.400 0.140 0.000 2.692 385 D HA 0.213 4.853 4.640 -0.000 0.000 0.303 385 D C -1.440 174.982 176.300 0.203 0.000 1.278 385 D CA -0.458 53.637 54.000 0.157 0.000 0.852 385 D CB 0.818 41.707 40.800 0.148 0.000 1.375 385 D HN 0.471 nan 8.370 nan 0.000 0.453 386 Y N 1.082 121.447 120.300 0.108 0.000 2.810 386 Y HA 0.288 4.838 4.550 -0.000 0.000 0.332 386 Y C 0.723 176.684 175.900 0.101 0.000 1.243 386 Y CA 0.724 58.896 58.100 0.119 0.000 1.537 386 Y CB 0.786 39.317 38.460 0.118 0.000 1.265 386 Y HN 0.340 nan 8.280 nan 0.000 0.572 387 A N 4.234 126.786 122.820 -0.446 0.000 2.220 387 A HA 0.346 4.666 4.320 -0.000 0.000 0.211 387 A C 1.723 179.045 177.584 -0.436 0.000 1.176 387 A CA 0.457 52.263 52.037 -0.385 0.000 0.834 387 A CB -0.875 17.886 19.000 -0.399 0.000 0.868 387 A HN 1.794 nan 8.150 nan 0.000 0.488 388 G N -1.608 106.520 108.800 -1.120 0.000 2.143 388 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 388 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 388 G C -0.154 174.689 174.900 -0.095 0.000 0.991 388 G CA 0.409 45.149 45.100 -0.600 0.000 0.689 388 G HN 0.281 nan 8.290 nan 0.000 0.522 389 F N 0.668 120.356 119.950 -0.438 0.000 2.425 389 F HA 0.535 5.062 4.527 -0.000 0.000 0.331 389 F C 0.775 176.509 175.800 -0.109 0.000 1.085 389 F CA -1.901 55.883 58.000 -0.360 0.000 1.028 389 F CB 1.283 39.729 39.000 -0.923 0.000 1.177 389 F HN 0.175 nan 8.300 nan 0.000 0.487 390 E N 2.327 122.607 120.200 0.134 0.000 2.415 390 E HA -0.018 4.332 4.350 -0.000 0.000 0.263 390 E C -0.333 176.407 176.600 0.233 0.000 0.995 390 E CA -0.527 55.965 56.400 0.153 0.000 0.915 390 E CB 0.587 30.339 29.700 0.087 0.000 0.951 390 E HN 0.411 nan 8.360 nan 0.000 0.449 391 K N 3.456 123.941 120.400 0.142 0.000 2.484 391 K HA -0.063 4.257 4.320 -0.000 0.000 0.280 391 K C -0.678 175.844 176.600 -0.130 0.000 1.013 391 K CA 0.577 56.869 56.287 0.009 0.000 1.029 391 K CB 0.556 33.024 32.500 -0.054 0.000 0.902 391 K HN 0.354 nan 8.250 nan 0.000 0.481 392 Q N 2.882 122.427 119.800 -0.424 0.000 2.351 392 Q HA 0.183 4.522 4.340 -0.000 0.000 0.273 392 Q C -0.051 175.431 176.000 -0.864 0.000 1.077 392 Q CA -0.697 54.740 55.803 -0.609 0.000 0.843 392 Q CB 1.489 29.812 28.738 -0.691 0.000 1.367 392 Q HN 0.620 nan 8.270 nan 0.000 0.449 393 D N 0.641 120.706 120.400 -0.558 0.000 2.263 393 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 393 D C 1.612 177.689 176.300 -0.373 0.000 0.971 393 D CA 0.955 54.723 54.000 -0.386 0.000 0.867 393 D CB 0.117 40.820 40.800 -0.162 0.000 0.929 393 D HN 0.653 nan 8.370 nan 0.000 0.492 394 W N 0.729 121.928 121.300 -0.168 0.000 2.595 394 W HA 0.274 4.933 4.660 -0.000 0.000 0.257 394 W C 0.712 177.105 176.519 -0.210 0.000 1.267 394 W CA 0.499 57.743 57.345 -0.169 0.000 1.300 394 W CB -0.178 29.189 29.460 -0.154 0.000 1.120 394 W HN -0.013 nan 8.180 nan 0.000 0.618 395 G N 0.284 108.836 108.800 -0.414 0.000 2.534 395 G HA2 0.240 4.200 3.960 -0.000 0.000 0.142 395 G HA3 0.240 4.200 3.960 -0.000 0.000 0.142 395 G C -2.044 172.274 174.900 -0.969 0.000 1.178 395 G CA -0.914 43.953 45.100 -0.389 0.000 1.037 395 G HN 0.094 nan 8.290 nan 0.000 0.474 396 Y N -0.568 119.707 120.300 -0.042 0.000 2.545 396 Y HA 0.734 5.283 4.550 -0.000 0.000 0.348 396 Y C -0.857 175.068 175.900 0.042 0.000 1.002 396 Y CA -0.865 57.186 58.100 -0.081 0.000 1.039 396 Y CB 1.930 40.427 38.460 0.062 0.000 1.271 396 Y HN 0.521 nan 8.280 nan 0.000 0.467 397 Y N 0.621 121.083 120.300 0.270 0.000 2.334 397 Y HA 0.561 5.111 4.550 -0.000 0.000 0.328 397 Y C 0.538 176.535 175.900 0.162 0.000 1.130 397 Y CA -0.798 57.411 58.100 0.181 0.000 1.163 397 Y CB 1.720 40.159 38.460 -0.034 0.000 1.207 397 Y HN 0.584 nan 8.280 nan 0.000 0.471 398 T N 0.587 115.339 114.554 0.329 0.000 2.916 398 T HA 0.643 4.993 4.350 -0.000 0.000 0.292 398 T C -0.972 173.845 174.700 0.194 0.000 1.055 398 T CA -1.250 61.006 62.100 0.261 0.000 1.009 398 T CB 2.154 71.185 68.868 0.272 0.000 1.118 398 T HN 0.680 nan 8.240 nan 0.000 0.497 399 R N 0.537 121.120 120.500 0.138 0.000 2.437 399 R HA 0.627 4.967 4.340 -0.000 0.000 0.310 399 R C 0.386 176.760 176.300 0.123 0.000 0.955 399 R CA -0.560 55.567 56.100 0.044 0.000 0.851 399 R CB 1.205 31.495 30.300 -0.017 0.000 1.161 399 R HN 0.998 nan 8.270 nan 0.000 0.446 400 G N 1.746 110.603 108.800 0.094 0.000 2.580 400 G HA2 0.093 4.053 3.960 -0.000 0.000 0.278 400 G HA3 0.093 4.053 3.960 -0.000 0.000 0.278 400 G C 0.239 175.195 174.900 0.092 0.000 1.212 400 G CA -0.519 44.688 45.100 0.180 0.000 0.939 400 G HN 0.585 nan 8.290 nan 0.000 0.513 401 K N -0.306 120.156 120.400 0.102 0.000 2.211 401 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 401 K C 1.375 178.004 176.600 0.047 0.000 1.050 401 K CA 0.736 57.066 56.287 0.072 0.000 0.945 401 K CB -0.033 32.511 32.500 0.074 0.000 0.732 401 K HN 0.433 nan 8.250 nan 0.000 0.451 402 N N 1.162 119.885 118.700 0.038 0.000 2.322 402 N HA -0.036 4.704 4.740 -0.000 0.000 0.216 402 N C -0.901 174.602 175.510 -0.011 0.000 1.144 402 N CA 0.043 53.102 53.050 0.015 0.000 0.830 402 N CB 0.328 38.825 38.487 0.017 0.000 1.034 402 N HN 0.007 nan 8.380 nan 0.000 0.484 403 D N -0.360 120.030 120.400 -0.017 0.000 3.012 403 D HA -0.178 4.462 4.640 -0.000 0.000 0.222 403 D C -0.676 175.558 176.300 -0.111 0.000 1.167 403 D CA 0.925 54.899 54.000 -0.044 0.000 0.854 403 D CB -1.412 39.377 40.800 -0.019 0.000 1.107 403 D HN 0.448 nan 8.370 nan 0.000 0.421 404 E N -0.429 119.667 120.200 -0.172 0.000 2.413 404 E HA 0.304 4.653 4.350 -0.000 0.000 0.263 404 E C 0.156 176.472 176.600 -0.474 0.000 1.015 404 E CA 0.053 56.231 56.400 -0.369 0.000 0.916 404 E CB 0.843 30.198 29.700 -0.575 0.000 0.947 404 E HN 0.009 nan 8.360 nan 0.000 0.440 405 V N 4.035 123.659 119.914 -0.482 0.000 2.350 405 V HA 0.214 4.334 4.120 -0.000 0.000 0.285 405 V C -1.118 174.758 176.094 -0.363 0.000 1.014 405 V CA -0.777 61.282 62.300 -0.401 0.000 0.831 405 V CB 0.106 31.683 31.823 -0.410 0.000 1.000 405 V HN 0.543 nan 8.190 nan 0.000 0.433 406 Y N 4.528 124.839 120.300 0.018 0.000 2.313 406 Y HA 0.584 5.134 4.550 -0.000 0.000 0.332 406 Y C 0.490 176.442 175.900 0.087 0.000 1.071 406 Y CA -0.789 57.337 58.100 0.043 0.000 1.169 406 Y CB 1.266 39.760 38.460 0.055 0.000 1.192 406 Y HN 0.497 nan 8.280 nan 0.000 0.487 407 M N 4.112 123.804 119.600 0.153 0.000 2.113 407 M HA 0.442 4.922 4.480 -0.000 0.000 0.352 407 M C -1.126 175.172 176.300 -0.003 0.000 1.170 407 M CA -0.634 54.667 55.300 0.001 0.000 1.053 407 M CB 0.853 33.211 32.600 -0.405 0.000 1.601 407 M HN 0.267 nan 8.290 nan 0.000 0.459 408 V N 4.753 124.766 119.914 0.165 0.000 2.334 408 V HA 0.354 4.474 4.120 -0.000 0.000 0.281 408 V C -0.195 175.930 176.094 0.052 0.000 1.016 408 V CA -0.805 61.541 62.300 0.076 0.000 0.832 408 V CB 1.340 33.339 31.823 0.293 0.000 0.999 408 V HN 0.603 nan 8.190 nan 0.000 0.439 409 V N 5.654 125.315 119.914 -0.421 0.000 2.350 409 V HA 0.380 4.500 4.120 -0.000 0.000 0.276 409 V C 0.222 176.012 176.094 -0.507 0.000 1.028 409 V CA 0.097 62.142 62.300 -0.425 0.000 0.860 409 V CB 1.012 32.219 31.823 -1.028 0.000 0.990 409 V HN 0.805 nan 8.190 nan 0.000 0.453 410 F N 1.733 121.625 119.950 -0.098 0.000 2.678 410 F HA 0.313 4.840 4.527 -0.000 0.000 0.291 410 F C 1.055 176.822 175.800 -0.055 0.000 1.123 410 F CA 0.029 57.987 58.000 -0.069 0.000 1.395 410 F CB 0.620 39.598 39.000 -0.036 0.000 1.121 410 F HN 0.437 nan 8.300 nan 0.000 0.592 411 N N 1.175 119.941 118.700 0.111 0.000 2.573 411 N HA 0.130 4.870 4.740 -0.000 0.000 0.262 411 N C -1.034 174.498 175.510 0.036 0.000 1.029 411 N CA -0.282 52.803 53.050 0.060 0.000 0.882 411 N CB 1.468 39.979 38.487 0.040 0.000 1.204 411 N HN 0.027 nan 8.380 nan 0.000 0.519 412 Q N 3.178 122.967 119.800 -0.020 0.000 2.296 412 Q HA 0.249 4.589 4.340 -0.000 0.000 0.263 412 Q C -2.229 173.685 176.000 -0.143 0.000 1.026 412 Q CA -1.090 54.686 55.803 -0.044 0.000 0.912 412 Q CB 0.659 29.368 28.738 -0.049 0.000 1.198 412 Q HN 0.329 nan 8.270 nan 0.000 0.407 413 P HA -0.023 nan 4.420 nan 0.000 0.276 413 P C -0.477 176.764 177.300 -0.100 0.000 1.235 413 P CA 0.052 63.127 63.100 -0.041 0.000 0.772 413 P CB 0.573 32.307 31.700 0.057 0.000 0.871 414 Y N 1.344 121.674 120.300 0.051 0.000 2.315 414 Y HA -0.230 4.319 4.550 -0.000 0.000 0.288 414 Y C 2.759 178.680 175.900 0.035 0.000 1.154 414 Y CA 2.106 60.229 58.100 0.039 0.000 1.229 414 Y CB -0.976 37.503 38.460 0.032 0.000 0.980 414 Y HN 0.417 nan 8.280 nan 0.000 0.540 415 S N -0.268 115.530 115.700 0.162 0.000 2.500 415 S HA -0.215 4.255 4.470 -0.000 0.000 0.239 415 S C 0.850 175.494 174.600 0.073 0.000 0.989 415 S CA 1.054 59.319 58.200 0.108 0.000 0.951 415 S CB -0.517 62.739 63.200 0.094 0.000 0.759 415 S HN 0.619 nan 8.310 nan 0.000 0.523 416 E N -0.646 119.586 120.200 0.055 0.000 3.070 416 E HA -0.199 4.151 4.350 -0.000 0.000 0.285 416 E C -0.282 176.328 176.600 0.018 0.000 0.972 416 E CA 0.596 57.011 56.400 0.026 0.000 0.915 416 E CB -1.249 28.468 29.700 0.028 0.000 1.466 416 E HN 0.643 nan 8.360 nan 0.000 0.432 417 R N 0.153 120.670 120.500 0.028 0.000 2.538 417 R HA 0.495 4.835 4.340 -0.000 0.000 0.292 417 R C -0.803 175.509 176.300 0.021 0.000 1.008 417 R CA -0.592 55.523 56.100 0.025 0.000 0.896 417 R CB 1.329 31.659 30.300 0.051 0.000 1.187 417 R HN -0.066 nan 8.270 nan 0.000 0.440 418 L N 4.878 126.066 121.223 -0.059 0.000 2.255 418 L HA 0.455 4.795 4.340 -0.000 0.000 0.289 418 L C 0.008 176.899 176.870 0.035 0.000 1.046 418 L CA -0.492 54.237 54.840 -0.185 0.000 0.816 418 L CB 0.971 42.643 42.059 -0.646 0.000 1.197 418 L HN 0.467 nan 8.230 nan 0.000 0.427 419 I N 3.934 124.697 120.570 0.320 0.000 2.556 419 I HA 0.108 4.278 4.170 -0.000 0.000 0.284 419 I C -0.214 176.221 176.117 0.531 0.000 1.114 419 I CA -0.054 61.461 61.300 0.359 0.000 1.418 419 I CB 1.038 39.212 38.000 0.291 0.000 1.394 419 I HN 0.257 nan 8.210 nan 0.000 0.552 420 V N 6.167 126.345 119.914 0.440 0.000 2.409 420 V HA 0.374 4.494 4.120 -0.000 0.000 0.290 420 V C 0.312 176.675 176.094 0.448 0.000 1.017 420 V CA -0.740 61.901 62.300 0.569 0.000 0.841 420 V CB 1.308 33.451 31.823 0.532 0.000 1.003 420 V HN 0.782 nan 8.190 nan 0.000 0.426 421 K N 1.892 122.512 120.400 0.368 0.000 2.253 421 K HA 0.713 5.033 4.320 -0.000 0.000 0.277 421 K C 0.233 176.803 176.600 -0.049 0.000 1.053 421 K CA -0.339 56.042 56.287 0.157 0.000 0.892 421 K CB 0.977 33.537 32.500 0.100 0.000 1.102 421 K HN 0.833 nan 8.250 nan 0.000 0.469 422 T N 1.035 115.503 114.554 -0.143 0.000 2.922 422 T HA 0.622 4.971 4.350 -0.000 0.000 0.285 422 T C -2.390 172.036 174.700 -0.457 0.000 1.005 422 T CA -2.062 59.709 62.100 -0.549 0.000 1.061 422 T CB 1.159 69.881 68.868 -0.243 0.000 1.007 422 T HN 0.375 nan 8.240 nan 0.000 0.502 423 P HA 0.293 nan 4.420 nan 0.000 0.269 423 P C -0.012 177.175 177.300 -0.188 0.000 1.217 423 P CA -0.234 62.677 63.100 -0.315 0.000 0.783 423 P CB -0.010 31.511 31.700 -0.297 0.000 0.898 424 K N 1.302 121.634 120.400 -0.114 0.000 2.511 424 K HA 0.348 4.668 4.320 -0.000 0.000 0.280 424 K C 1.369 177.934 176.600 -0.059 0.000 1.008 424 K CA 0.379 56.623 56.287 -0.071 0.000 1.050 424 K CB -1.550 30.921 32.500 -0.047 0.000 0.889 424 K HN 0.962 nan 8.250 nan 0.000 0.484 425 G N 0.464 109.239 108.800 -0.041 0.000 2.217 425 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.246 425 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.246 425 G C 0.115 175.004 174.900 -0.017 0.000 0.990 425 G CA 0.164 45.251 45.100 -0.023 0.000 0.627 425 G HN 0.786 nan 8.290 nan 0.000 0.522 426 I N 2.410 122.958 120.570 -0.038 0.000 2.392 426 I HA 0.560 4.730 4.170 -0.000 0.000 0.295 426 I C 0.770 176.914 176.117 0.044 0.000 0.985 426 I CA -0.179 61.110 61.300 -0.019 0.000 1.221 426 I CB 0.903 38.850 38.000 -0.088 0.000 1.366 426 I HN 0.311 nan 8.210 nan 0.000 0.467 427 T N 2.611 117.208 114.554 0.073 0.000 2.912 427 T HA 0.696 5.046 4.350 -0.000 0.000 0.288 427 T C -0.369 174.340 174.700 0.016 0.000 1.030 427 T CA -0.744 61.438 62.100 0.137 0.000 1.020 427 T CB 2.068 71.018 68.868 0.136 0.000 1.056 427 T HN 0.179 nan 8.240 nan 0.000 0.480 428 V N 3.240 123.034 119.914 -0.199 0.000 2.406 428 V HA 0.274 4.394 4.120 -0.000 0.000 0.272 428 V C 0.951 176.910 176.094 -0.225 0.000 1.043 428 V CA -0.360 61.731 62.300 -0.349 0.000 0.915 428 V CB 0.938 32.279 31.823 -0.804 0.000 0.988 428 V HN 0.993 nan 8.190 nan 0.000 0.466 429 E N 3.355 123.487 120.200 -0.112 0.000 2.307 429 E HA 0.169 4.518 4.350 -0.000 0.000 0.195 429 E C 0.458 177.023 176.600 -0.058 0.000 0.975 429 E CA 0.243 56.609 56.400 -0.057 0.000 0.878 429 E CB 1.004 30.687 29.700 -0.030 0.000 0.845 429 E HN 0.619 nan 8.360 nan 0.000 0.488 430 K N -0.409 119.945 120.400 -0.077 0.000 2.587 430 K HA 0.544 4.864 4.320 -0.000 0.000 0.276 430 K C -2.050 174.509 176.600 -0.069 0.000 0.956 430 K CA -0.424 55.828 56.287 -0.059 0.000 0.857 430 K CB 2.202 34.679 32.500 -0.039 0.000 1.431 430 K HN -0.019 nan 8.250 nan 0.000 0.420 431 A N 1.678 124.465 122.820 -0.055 0.000 2.374 431 A HA 0.726 5.045 4.320 -0.000 0.000 0.305 431 A C -1.299 176.267 177.584 -0.030 0.000 1.053 431 A CA -0.527 51.480 52.037 -0.050 0.000 0.726 431 A CB 1.866 20.831 19.000 -0.058 0.000 1.229 431 A HN 0.505 nan 8.150 nan 0.000 0.431 432 T N 2.200 116.745 114.554 -0.016 0.000 2.921 432 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 432 T C -0.759 173.952 174.700 0.019 0.000 1.013 432 T CA -0.412 61.687 62.100 -0.002 0.000 0.990 432 T CB 1.278 70.147 68.868 0.002 0.000 1.023 432 T HN 0.657 nan 8.240 nan 0.000 0.447 433 L N 4.292 125.521 121.223 0.010 0.000 2.433 433 L HA 0.267 4.607 4.340 -0.000 0.000 0.275 433 L C 1.235 178.128 176.870 0.038 0.000 1.128 433 L CA -0.140 54.716 54.840 0.027 0.000 0.875 433 L CB 0.173 42.222 42.059 -0.016 0.000 1.171 433 L HN 0.699 nan 8.230 nan 0.000 0.463 434 L N 3.976 125.247 121.223 0.080 0.000 2.013 434 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 434 L C 2.328 179.194 176.870 -0.006 0.000 1.073 434 L CA 2.617 57.494 54.840 0.063 0.000 0.753 434 L CB -0.675 41.439 42.059 0.092 0.000 0.890 434 L HN 0.962 nan 8.230 nan 0.000 0.432 435 T N -5.206 109.333 114.554 -0.025 0.000 2.915 435 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 435 T C 1.524 176.179 174.700 -0.074 0.000 1.071 435 T CA 1.516 63.556 62.100 -0.100 0.000 1.132 435 T CB -0.821 67.968 68.868 -0.132 0.000 0.878 435 T HN 0.572 nan 8.240 nan 0.000 0.479 436 T N -3.358 111.169 114.554 -0.046 0.000 2.955 436 T HA 0.521 4.871 4.350 -0.000 0.000 0.251 436 T C 1.948 176.629 174.700 -0.032 0.000 1.002 436 T CA 0.667 62.740 62.100 -0.044 0.000 0.970 436 T CB -0.059 68.781 68.868 -0.045 0.000 1.091 436 T HN 0.877 nan 8.240 nan 0.000 0.495 437 G N 2.591 111.378 108.800 -0.022 0.000 2.179 437 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 437 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 437 G C -0.075 174.815 174.900 -0.016 0.000 0.977 437 G CA 0.297 45.389 45.100 -0.014 0.000 0.641 437 G HN 1.105 nan 8.290 nan 0.000 0.533 438 E N 0.926 121.112 120.200 -0.023 0.000 2.413 438 E HA 0.345 4.695 4.350 -0.000 0.000 0.263 438 E C -0.197 176.389 176.600 -0.023 0.000 1.015 438 E CA -0.012 56.372 56.400 -0.026 0.000 0.916 438 E CB 0.714 30.393 29.700 -0.035 0.000 0.947 438 E HN 0.262 nan 8.360 nan 0.000 0.440 439 D N 2.760 123.147 120.400 -0.021 0.000 2.382 439 D HA 0.152 4.792 4.640 -0.000 0.000 0.245 439 D C -0.695 175.591 176.300 -0.023 0.000 1.120 439 D CA -0.261 53.727 54.000 -0.020 0.000 0.890 439 D CB 0.617 41.407 40.800 -0.016 0.000 1.201 439 D HN 0.325 nan 8.370 nan 0.000 0.433 440 I N 3.076 123.632 120.570 -0.024 0.000 2.436 440 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 440 I C 0.193 176.296 176.117 -0.022 0.000 1.010 440 I CA -0.609 60.674 61.300 -0.028 0.000 1.098 440 I CB 1.467 39.448 38.000 -0.033 0.000 1.266 440 I HN 0.395 nan 8.210 nan 0.000 0.434 441 T N 5.586 120.131 114.554 -0.015 0.000 2.888 441 T HA 0.306 4.655 4.350 -0.000 0.000 0.301 441 T C 0.201 174.905 174.700 0.006 0.000 1.001 441 T CA -0.132 61.967 62.100 -0.001 0.000 1.147 441 T CB 0.787 69.658 68.868 0.005 0.000 0.931 441 T HN 0.279 nan 8.240 nan 0.000 0.541 442 V N 4.392 124.318 119.914 0.021 0.000 2.444 442 V HA 0.423 4.543 4.120 -0.000 0.000 0.294 442 V C -0.198 175.964 176.094 0.113 0.000 1.022 442 V CA -0.763 61.566 62.300 0.048 0.000 0.850 442 V CB 1.885 33.701 31.823 -0.012 0.000 0.992 442 V HN 0.699 nan 8.190 nan 0.000 0.426 443 V N 3.923 123.931 119.914 0.157 0.000 2.409 443 V HA 0.376 4.495 4.120 -0.000 0.000 0.291 443 V C 0.165 176.373 176.094 0.190 0.000 1.020 443 V CA -0.688 61.699 62.300 0.145 0.000 0.848 443 V CB 1.768 33.640 31.823 0.082 0.000 0.990 443 V HN 0.916 nan 8.190 nan 0.000 0.430 444 E N 2.432 122.709 120.200 0.129 0.000 2.299 444 E HA 0.139 4.489 4.350 -0.000 0.000 0.272 444 E C 0.816 177.362 176.600 -0.090 0.000 1.043 444 E CA 0.282 56.620 56.400 -0.104 0.000 0.895 444 E CB 1.154 30.759 29.700 -0.159 0.000 1.011 444 E HN 0.914 nan 8.360 nan 0.000 0.432 445 T N 0.171 114.653 114.554 -0.120 0.000 3.023 445 T HA 0.107 4.456 4.350 -0.000 0.000 0.249 445 T C 0.866 175.523 174.700 -0.073 0.000 1.050 445 T CA 0.089 62.155 62.100 -0.056 0.000 1.088 445 T CB 0.685 69.545 68.868 -0.012 0.000 0.946 445 T HN 0.367 nan 8.240 nan 0.000 0.480 446 T N 0.155 114.633 114.554 -0.126 0.000 2.693 446 T HA 0.451 4.801 4.350 -0.000 0.000 0.304 446 T C -1.742 172.862 174.700 -0.161 0.000 1.471 446 T CA -0.863 61.172 62.100 -0.108 0.000 0.993 446 T CB 1.143 69.971 68.868 -0.067 0.000 1.554 446 T HN -0.055 nan 8.240 nan 0.000 0.496 447 R N 2.084 122.514 120.500 -0.117 0.000 2.538 447 R HA 0.231 4.571 4.340 -0.000 0.000 0.282 447 R C 0.776 176.993 176.300 -0.139 0.000 1.009 447 R CA 0.689 56.715 56.100 -0.123 0.000 1.063 447 R CB -1.385 28.870 30.300 -0.074 0.000 0.945 447 R HN 0.868 nan 8.270 nan 0.000 0.414 448 N N 0.066 118.664 118.700 -0.170 0.000 2.708 448 N HA -0.266 4.474 4.740 -0.000 0.000 0.251 448 N C -0.647 174.794 175.510 -0.115 0.000 1.123 448 N CA 1.443 54.421 53.050 -0.121 0.000 0.739 448 N CB -0.441 37.999 38.487 -0.079 0.000 1.113 448 N HN 0.681 nan 8.380 nan 0.000 0.561 449 E N -0.283 119.767 120.200 -0.251 0.000 2.292 449 E HA 0.489 4.838 4.350 -0.000 0.000 0.272 449 E C -1.468 174.966 176.600 -0.277 0.000 0.881 449 E CA -0.673 55.658 56.400 -0.115 0.000 0.754 449 E CB 1.177 30.852 29.700 -0.040 0.000 1.201 449 E HN 0.159 nan 8.360 nan 0.000 0.425 450 Y N 1.377 121.727 120.300 0.083 0.000 2.545 450 Y HA 0.403 4.952 4.550 -0.000 0.000 0.348 450 Y C -0.153 175.798 175.900 0.084 0.000 1.002 450 Y CA -1.269 56.876 58.100 0.075 0.000 1.039 450 Y CB 1.807 40.315 38.460 0.080 0.000 1.271 450 Y HN 0.403 nan 8.280 nan 0.000 0.467 451 N N 1.325 120.159 118.700 0.223 0.000 2.414 451 N HA 0.322 5.062 4.740 -0.000 0.000 0.256 451 N C -1.194 174.383 175.510 0.113 0.000 1.029 451 N CA -0.261 52.875 53.050 0.144 0.000 0.948 451 N CB 1.581 40.125 38.487 0.094 0.000 1.102 451 N HN 0.303 nan 8.380 nan 0.000 0.496 452 V N 2.000 121.948 119.914 0.056 0.000 2.406 452 V HA 0.199 4.318 4.120 -0.000 0.000 0.272 452 V C 0.665 176.733 176.094 -0.044 0.000 1.043 452 V CA -0.555 61.735 62.300 -0.017 0.000 0.915 452 V CB 1.066 32.836 31.823 -0.088 0.000 0.988 452 V HN 0.564 nan 8.190 nan 0.000 0.466 453 S N 3.555 119.240 115.700 -0.025 0.000 2.572 453 S HA 0.281 4.750 4.470 -0.000 0.000 0.279 453 S C 0.244 174.819 174.600 -0.042 0.000 1.341 453 S CA -0.546 57.639 58.200 -0.025 0.000 1.043 453 S CB 1.309 64.500 63.200 -0.015 0.000 0.887 453 S HN 0.806 nan 8.310 nan 0.000 0.516 454 V N 1.053 120.947 119.914 -0.033 0.000 3.051 454 V HA 0.380 4.500 4.120 -0.000 0.000 0.306 454 V C -2.454 173.593 176.094 -0.079 0.000 1.083 454 V CA -1.956 60.326 62.300 -0.029 0.000 1.104 454 V CB -0.784 31.032 31.823 -0.010 0.000 1.027 454 V HN 0.574 nan 8.190 nan 0.000 0.483 455 P HA 0.137 nan 4.420 nan 0.000 0.269 455 P C 0.645 177.869 177.300 -0.126 0.000 1.217 455 P CA -0.245 62.753 63.100 -0.170 0.000 0.783 455 P CB 0.454 31.975 31.700 -0.299 0.000 0.898 456 K N 1.363 121.707 120.400 -0.093 0.000 2.044 456 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 456 K C 0.138 176.694 176.600 -0.074 0.000 1.049 456 K CA 1.539 57.786 56.287 -0.067 0.000 0.927 456 K CB 0.011 32.480 32.500 -0.051 0.000 0.713 456 K HN 0.396 nan 8.250 nan 0.000 0.443 457 K N 1.667 122.010 120.400 -0.095 0.000 2.182 457 K HA 0.107 4.426 4.320 -0.000 0.000 0.262 457 K C -0.538 175.979 176.600 -0.139 0.000 0.957 457 K CA -0.768 55.465 56.287 -0.092 0.000 0.842 457 K CB 1.239 33.694 32.500 -0.076 0.000 1.099 457 K HN 0.010 nan 8.250 nan 0.000 0.438 458 N N 3.425 122.057 118.700 -0.113 0.000 2.440 458 N HA 0.014 4.753 4.740 -0.000 0.000 0.265 458 N C -1.800 173.616 175.510 -0.157 0.000 1.239 458 N CA -1.249 51.716 53.050 -0.141 0.000 0.909 458 N CB 0.912 39.359 38.487 -0.066 0.000 1.066 458 N HN 0.310 nan 8.380 nan 0.000 0.474 459 P HA 0.066 nan 4.420 nan 0.000 0.225 459 P C 0.527 177.820 177.300 -0.012 0.000 1.148 459 P CA 0.959 63.957 63.100 -0.170 0.000 0.779 459 P CB 0.034 31.549 31.700 -0.307 0.000 0.780 460 G N -0.213 108.596 108.800 0.015 0.000 2.155 460 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 460 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 460 G C -0.078 174.879 174.900 0.095 0.000 0.983 460 G CA 0.585 45.716 45.100 0.051 0.000 0.676 460 G HN 0.555 nan 8.290 nan 0.000 0.528 461 E N -1.628 118.657 120.200 0.141 0.000 2.437 461 E HA 0.579 4.929 4.350 -0.000 0.000 0.280 461 E C -3.317 173.366 176.600 0.139 0.000 1.044 461 E CA -2.475 54.021 56.400 0.160 0.000 0.826 461 E CB 0.826 30.674 29.700 0.248 0.000 1.358 461 E HN 0.014 nan 8.360 nan 0.000 0.459 462 P HA 0.047 nan 4.420 nan 0.000 0.264 462 P C -1.373 175.759 177.300 -0.281 0.000 1.193 462 P CA 0.509 63.408 63.100 -0.335 0.000 0.763 462 P CB -0.235 30.952 31.700 -0.855 0.000 0.810 463 Y N 0.478 120.495 120.300 -0.472 0.000 2.634 463 Y HA 0.789 5.339 4.550 -0.000 0.000 0.340 463 Y C -1.305 174.338 175.900 -0.428 0.000 1.058 463 Y CA -1.608 56.124 58.100 -0.613 0.000 1.081 463 Y CB 0.872 39.195 38.460 -0.228 0.000 1.295 463 Y HN 0.026 nan 8.280 nan 0.000 0.487 464 V N 3.112 122.985 119.914 -0.068 0.000 2.540 464 V HA 0.450 4.570 4.120 -0.000 0.000 0.302 464 V C -0.454 175.731 176.094 0.151 0.000 1.035 464 V CA -0.797 61.513 62.300 0.016 0.000 0.873 464 V CB 1.553 33.404 31.823 0.047 0.000 0.992 464 V HN 0.696 nan 8.190 nan 0.000 0.428 465 I N 3.973 124.594 120.570 0.085 0.000 2.378 465 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 465 I C -0.082 176.090 176.117 0.091 0.000 0.992 465 I CA -0.342 61.001 61.300 0.071 0.000 1.154 465 I CB 1.792 39.786 38.000 -0.011 0.000 1.315 465 I HN 0.653 nan 8.210 nan 0.000 0.448 466 Q N 7.133 126.996 119.800 0.105 0.000 2.278 466 Q HA 0.555 4.895 4.340 -0.000 0.000 0.257 466 Q C -1.607 174.365 176.000 -0.047 0.000 0.928 466 Q CA -0.609 55.232 55.803 0.063 0.000 0.932 466 Q CB 1.332 30.149 28.738 0.132 0.000 1.221 466 Q HN 0.607 nan 8.270 nan 0.000 0.434 467 L N 3.563 124.716 121.223 -0.116 0.000 2.322 467 L HA 0.506 4.846 4.340 -0.000 0.000 0.279 467 L C -0.174 176.620 176.870 -0.126 0.000 1.036 467 L CA -0.745 54.031 54.840 -0.106 0.000 0.807 467 L CB 1.543 43.548 42.059 -0.090 0.000 1.226 467 L HN 0.552 nan 8.230 nan 0.000 0.433 468 K N 3.043 123.388 120.400 -0.091 0.000 2.248 468 K HA 0.531 4.850 4.320 -0.000 0.000 0.281 468 K C -0.764 175.799 176.600 -0.062 0.000 1.054 468 K CA -0.523 55.719 56.287 -0.076 0.000 0.903 468 K CB 1.238 33.705 32.500 -0.055 0.000 1.077 468 K HN 0.490 nan 8.250 nan 0.000 0.474 469 V N -0.239 119.650 119.914 -0.042 0.000 3.019 469 V HA 0.986 5.106 4.120 -0.000 0.000 0.317 469 V C -0.638 175.458 176.094 0.004 0.000 1.094 469 V CA -0.908 61.390 62.300 -0.002 0.000 1.000 469 V CB 1.460 33.322 31.823 0.066 0.000 1.060 469 V HN 0.899 nan 8.190 nan 0.000 0.443 470 R N 0.638 121.149 120.500 0.018 0.000 2.707 470 R HA 0.940 5.280 4.340 -0.000 0.000 0.272 470 R C 0.390 176.702 176.300 0.021 0.000 1.011 470 R CA -0.255 55.855 56.100 0.016 0.000 0.893 470 R CB 0.755 31.062 30.300 0.012 0.000 1.233 470 R HN 2.678 nan 8.270 nan 0.000 0.464 471 A N 0.000 122.830 122.820 0.016 0.000 2.254 471 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 471 A CA 0.000 52.045 52.037 0.013 0.000 0.836 471 A CB 0.000 19.007 19.000 0.012 0.000 0.831 471 A HN 0.000 nan 8.150 nan 0.000 0.486