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 3n42_1_B DATA FIRST_RESID 5 DATA SEQUENCE NFNVYKATRP YLAHcPDcGE GHScHSPVAL ERIRNEATDG TLKIQVSLQI DATA SEQUENCE GIKTDDSHDW TKLRYMDNHM PADAERAGLF VRTSAPcTIT GTMGHFILAR DATA SEQUENCE cPKGETLTVG FTDSRKISHS cTHPFHHDPP VIGREKFHSR PQHGKELPcS DATA SEQUENCE TYVQSTAATT EEIEVHMPPD TPDRTLMSQQ SGNVKITVNG QTVRYKcNcG DATA SEQUENCE GSNEGLTTTD KVINNcKVDQ cHAAVTNHKK WQYNSPLVPR NAELGDRKGK DATA SEQUENCE IHIPFPLANV TcRVPKARNP TVTYGKNQVI MLLYPDHPTL LSYRNMGEEP DATA SEQUENCE NYQEEWVMHK KEVVLTVPTE GLEVTWGNNE PYKYWPQL 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.606 175.510 0.160 0.000 1.280 5 N CA 0.000 53.112 53.050 0.103 0.000 0.885 5 N CB 0.000 38.533 38.487 0.077 0.000 1.341 6 F N 2.127 122.097 119.950 0.034 0.000 1.974 6 F HA -0.178 4.412 4.527 0.106 0.000 0.209 6 F C -1.080 174.767 175.800 0.079 0.000 1.016 6 F CA 0.597 58.624 58.000 0.046 0.000 0.785 6 F CB -0.476 38.545 39.000 0.035 0.000 1.096 6 F HN 0.341 nan 8.300 nan 0.000 0.748 7 N N 5.515 123.958 118.700 -0.429 0.000 2.576 7 N HA 0.334 5.138 4.740 0.106 0.000 0.269 7 N C 0.169 175.426 175.510 -0.422 0.000 1.058 7 N CA -0.181 52.674 53.050 -0.325 0.000 0.860 7 N CB 1.634 40.134 38.487 0.022 0.000 1.249 7 N HN 0.444 nan 8.380 nan 0.000 0.525 8 V N 4.046 123.568 119.914 -0.653 0.000 2.759 8 V HA -0.132 4.052 4.120 0.106 0.000 0.256 8 V C 0.800 176.706 176.094 -0.313 0.000 1.080 8 V CA 1.547 63.580 62.300 -0.446 0.000 1.101 8 V CB -0.657 30.919 31.823 -0.411 0.000 0.698 8 V HN 0.665 nan 8.190 nan 0.000 0.477 9 Y N 0.159 120.413 120.300 -0.077 0.000 2.616 9 Y HA -0.019 4.595 4.550 0.106 0.000 0.296 9 Y C 2.322 178.188 175.900 -0.056 0.000 1.154 9 Y CA 0.840 58.900 58.100 -0.066 0.000 1.325 9 Y CB -0.294 38.076 38.460 -0.150 0.000 1.007 9 Y HN 0.229 nan 8.280 nan 0.000 0.542 10 K N -0.352 120.068 120.400 0.033 0.000 2.155 10 K HA -0.041 4.343 4.320 0.106 0.000 0.203 10 K C 2.213 178.811 176.600 -0.003 0.000 1.052 10 K CA 1.032 57.324 56.287 0.009 0.000 0.948 10 K CB -0.093 32.400 32.500 -0.013 0.000 0.728 10 K HN 0.296 nan 8.250 nan 0.000 0.448 11 A N 1.281 124.095 122.820 -0.010 0.000 1.943 11 A HA -0.021 4.362 4.320 0.106 0.000 0.213 11 A C 1.411 179.058 177.584 0.106 0.000 1.181 11 A CA 0.850 52.872 52.037 -0.025 0.000 0.653 11 A CB -0.370 18.568 19.000 -0.104 0.000 0.833 11 A HN 0.399 nan 8.150 nan 0.000 0.451 12 T N -0.934 113.709 114.554 0.149 0.000 2.847 12 T HA 0.580 4.993 4.350 0.106 0.000 0.279 12 T C -0.150 174.653 174.700 0.171 0.000 0.984 12 T CA -0.484 61.738 62.100 0.203 0.000 0.988 12 T CB 0.967 69.935 68.868 0.168 0.000 1.040 12 T HN 0.713 nan 8.240 nan 0.000 0.528 13 R N -0.262 120.360 120.500 0.203 0.000 2.680 13 R HA 0.645 5.049 4.340 0.106 0.000 0.269 13 R C -3.263 173.177 176.300 0.234 0.000 1.026 13 R CA -2.103 54.093 56.100 0.161 0.000 0.889 13 R CB 0.940 31.309 30.300 0.116 0.000 1.241 13 R HN 0.398 nan 8.270 nan 0.000 0.463 14 P HA 0.147 nan 4.420 nan 0.000 0.274 14 P C -1.454 175.974 177.300 0.213 0.000 1.237 14 P CA -0.096 63.086 63.100 0.135 0.000 0.793 14 P CB 0.361 32.036 31.700 -0.041 0.000 0.977 15 Y N -1.394 118.950 120.300 0.073 0.000 2.677 15 Y HA 0.699 5.312 4.550 0.106 0.000 0.334 15 Y C -1.405 174.525 175.900 0.049 0.000 1.154 15 Y CA -1.666 56.461 58.100 0.045 0.000 1.070 15 Y CB 0.646 39.134 38.460 0.047 0.000 1.294 15 Y HN 0.063 nan 8.280 nan 0.000 0.475 16 L N 2.317 123.661 121.223 0.201 0.000 2.282 16 L HA 0.896 5.300 4.340 0.106 0.000 0.288 16 L C -0.219 176.809 176.870 0.263 0.000 1.033 16 L CA -0.717 54.211 54.840 0.146 0.000 0.807 16 L CB 1.443 43.580 42.059 0.130 0.000 1.209 16 L HN 0.944 nan 8.230 nan 0.000 0.423 17 A N 1.444 124.387 122.820 0.206 0.000 2.566 17 A HA 0.514 4.898 4.320 0.106 0.000 0.292 17 A C -1.338 176.374 177.584 0.213 0.000 1.112 17 A CA -0.665 51.534 52.037 0.270 0.000 0.707 17 A CB 1.049 20.243 19.000 0.322 0.000 1.302 17 A HN 0.753 nan 8.150 nan 0.000 0.409 18 H N -0.407 118.751 119.070 0.147 0.000 2.928 18 H HA 0.371 4.990 4.556 0.106 0.000 0.338 18 H C -0.369 175.011 175.328 0.086 0.000 1.047 18 H CA 0.909 57.000 56.048 0.073 0.000 1.435 18 H CB 0.589 30.385 29.762 0.057 0.000 1.428 18 H HN 0.784 nan 8.280 nan 0.000 0.590 19 c N 9.213 127.400 118.600 -0.688 0.000 2.431 19 c HA 0.377 5.010 4.570 0.106 0.000 0.321 19 c C -1.678 172.015 174.090 -0.663 0.000 1.202 19 c CA -1.641 54.417 56.329 -0.451 0.000 1.398 19 c CB 1.220 43.648 42.510 -0.136 0.000 2.047 19 c HN 0.849 nan 8.230 nan 0.000 0.465 20 P HA 0.052 nan 4.420 nan 0.000 0.222 20 P C -0.155 177.053 177.300 -0.153 0.000 1.153 20 P CA 1.395 64.336 63.100 -0.265 0.000 0.798 20 P CB 0.240 31.811 31.700 -0.215 0.000 0.796 21 D N -0.918 119.401 120.400 -0.135 0.000 2.402 21 D HA 0.153 4.856 4.640 0.106 0.000 0.252 21 D C -0.102 176.189 176.300 -0.014 0.000 1.294 21 D CA -0.507 53.460 54.000 -0.056 0.000 0.948 21 D CB 0.233 41.005 40.800 -0.046 0.000 1.202 21 D HN -0.140 nan 8.370 nan 0.000 0.561 22 c N 2.555 121.162 118.600 0.011 0.000 2.791 22 c HA 0.713 5.347 4.570 0.106 0.000 0.270 22 c C 1.054 175.179 174.090 0.058 0.000 1.257 22 c CA 0.426 56.778 56.329 0.039 0.000 1.699 22 c CB -0.988 41.550 42.510 0.047 0.000 1.904 22 c HN 0.780 nan 8.230 nan 0.000 0.603 23 G N 0.714 109.550 108.800 0.061 0.000 2.634 23 G HA2 0.260 4.284 3.960 0.106 0.000 0.568 23 G HA3 0.260 4.284 3.960 0.106 0.000 0.568 23 G C -0.195 174.766 174.900 0.101 0.000 1.495 23 G CA -0.496 44.644 45.100 0.067 0.000 0.903 23 G HN 0.067 nan 8.290 nan 0.000 0.646 24 E N -0.558 119.682 120.200 0.067 0.000 2.791 24 E HA -0.253 4.160 4.350 0.106 0.000 0.271 24 E C 1.565 178.107 176.600 -0.097 0.000 1.044 24 E CA 2.248 58.682 56.400 0.056 0.000 0.814 24 E CB -1.523 28.274 29.700 0.161 0.000 1.400 24 E HN 2.808 nan 8.360 nan 0.000 0.423 25 G N 0.318 109.055 108.800 -0.106 0.000 2.155 25 G HA2 -0.325 3.699 3.960 0.106 0.000 0.257 25 G HA3 -0.325 3.699 3.960 0.106 0.000 0.257 25 G C 0.031 174.764 174.900 -0.278 0.000 0.983 25 G CA 0.694 45.679 45.100 -0.192 0.000 0.676 25 G HN 0.481 nan 8.290 nan 0.000 0.528 26 H N 0.929 119.995 119.070 -0.006 0.000 2.489 26 H HA 0.500 5.120 4.556 0.106 0.000 0.322 26 H C 0.878 176.194 175.328 -0.019 0.000 1.091 26 H CA 0.245 56.291 56.048 -0.004 0.000 1.291 26 H CB 1.497 31.261 29.762 0.003 0.000 1.436 26 H HN 0.444 nan 8.280 nan 0.000 0.480 27 S N 2.371 118.126 115.700 0.092 0.000 2.580 27 S HA 0.412 4.946 4.470 0.106 0.000 0.274 27 S C 0.599 175.197 174.600 -0.004 0.000 1.329 27 S CA -0.659 57.551 58.200 0.018 0.000 1.036 27 S CB 0.582 63.844 63.200 0.103 0.000 0.919 27 S HN 0.822 nan 8.310 nan 0.000 0.515 28 c N 1.569 120.115 118.600 -0.091 0.000 3.321 28 c HA 0.551 5.185 4.570 0.106 0.000 0.329 28 c C -0.920 173.061 174.090 -0.182 0.000 1.394 28 c CA -0.954 55.311 56.329 -0.106 0.000 1.291 28 c CB 0.478 42.996 42.510 0.014 0.000 1.606 28 c HN 0.957 nan 8.230 nan 0.000 0.463 29 H N 1.927 121.050 119.070 0.089 0.000 3.008 29 H HA 0.347 4.966 4.556 0.106 0.000 0.268 29 H C 0.421 175.781 175.328 0.054 0.000 1.323 29 H CA 0.547 56.649 56.048 0.089 0.000 1.401 29 H CB 0.944 30.763 29.762 0.095 0.000 1.556 29 H HN 0.738 nan 8.280 nan 0.000 0.502 30 S N 4.029 119.784 115.700 0.091 0.000 2.545 30 S HA 0.141 4.675 4.470 0.106 0.000 0.275 30 S C -1.438 173.177 174.600 0.024 0.000 1.299 30 S CA -1.357 56.870 58.200 0.046 0.000 1.048 30 S CB 0.954 64.164 63.200 0.017 0.000 0.938 30 S HN 0.401 nan 8.310 nan 0.000 0.496 31 P HA 0.137 nan 4.420 nan 0.000 0.255 31 P C 0.330 177.611 177.300 -0.031 0.000 1.248 31 P CA 0.245 63.360 63.100 0.025 0.000 0.807 31 P CB 0.258 32.043 31.700 0.141 0.000 1.150 32 V N -0.790 119.127 119.914 0.004 0.000 2.991 32 V HA 0.539 4.723 4.120 0.106 0.000 0.355 32 V C 0.249 176.290 176.094 -0.089 0.000 1.384 32 V CA -0.704 61.568 62.300 -0.047 0.000 1.171 32 V CB -0.388 31.514 31.823 0.132 0.000 1.190 32 V HN 0.027 nan 8.190 nan 0.000 0.540 33 A N 1.141 123.898 122.820 -0.106 0.000 2.511 33 A HA 0.490 4.873 4.320 0.106 0.000 0.242 33 A C -0.078 177.414 177.584 -0.152 0.000 1.069 33 A CA 0.213 52.200 52.037 -0.084 0.000 0.763 33 A CB 0.087 19.062 19.000 -0.040 0.000 1.001 33 A HN 0.576 nan 8.150 nan 0.000 0.498 34 L N 2.646 123.750 121.223 -0.197 0.000 2.290 34 L HA 0.226 4.630 4.340 0.106 0.000 0.284 34 L C 1.024 177.696 176.870 -0.329 0.000 1.078 34 L CA -0.410 54.197 54.840 -0.388 0.000 0.815 34 L CB 0.871 42.502 42.059 -0.714 0.000 1.162 34 L HN 0.841 nan 8.230 nan 0.000 0.435 35 E N 2.648 122.705 120.200 -0.239 0.000 2.094 35 E HA 0.168 4.582 4.350 0.106 0.000 0.193 35 E C 0.338 176.879 176.600 -0.099 0.000 0.950 35 E CA 0.534 56.869 56.400 -0.108 0.000 0.842 35 E CB 0.582 30.204 29.700 -0.129 0.000 0.816 35 E HN 0.453 nan 8.360 nan 0.000 0.465 36 R N 0.076 120.483 120.500 -0.155 0.000 2.561 36 R HA 0.412 4.815 4.340 0.106 0.000 0.266 36 R C -1.567 174.634 176.300 -0.166 0.000 1.091 36 R CA -0.343 55.695 56.100 -0.104 0.000 0.927 36 R CB 1.125 31.408 30.300 -0.028 0.000 1.240 36 R HN -0.078 nan 8.270 nan 0.000 0.449 37 I N 3.944 124.398 120.570 -0.192 0.000 2.382 37 I HA 0.457 4.691 4.170 0.106 0.000 0.286 37 I C -0.070 175.958 176.117 -0.150 0.000 1.002 37 I CA -0.688 60.419 61.300 -0.321 0.000 1.135 37 I CB 1.801 39.344 38.000 -0.762 0.000 1.288 37 I HN 0.360 nan 8.210 nan 0.000 0.448 38 R N 5.080 125.522 120.500 -0.097 0.000 2.294 38 R HA 0.370 4.774 4.340 0.106 0.000 0.319 38 R C -0.208 176.187 176.300 0.158 0.000 0.984 38 R CA -0.557 55.573 56.100 0.050 0.000 0.861 38 R CB 0.929 31.246 30.300 0.028 0.000 1.104 38 R HN 0.644 nan 8.270 nan 0.000 0.451 39 N N 1.710 120.574 118.700 0.273 0.000 2.610 39 N HA 0.030 4.834 4.740 0.106 0.000 0.307 39 N C -0.506 175.148 175.510 0.241 0.000 1.813 39 N CA -0.314 52.929 53.050 0.322 0.000 0.901 39 N CB 0.611 39.359 38.487 0.435 0.000 1.354 39 N HN 0.502 nan 8.380 nan 0.000 0.491 40 E N 0.271 120.614 120.200 0.238 0.000 2.299 40 E HA 0.180 4.593 4.350 0.106 0.000 0.193 40 E C 0.430 177.023 176.600 -0.011 0.000 0.998 40 E CA 0.370 56.833 56.400 0.106 0.000 0.851 40 E CB 0.207 29.969 29.700 0.103 0.000 0.795 40 E HN 0.537 nan 8.360 nan 0.000 0.492 41 A N 1.463 124.236 122.820 -0.077 0.000 2.491 41 A HA 0.100 4.483 4.320 0.106 0.000 0.261 41 A C 1.416 178.974 177.584 -0.043 0.000 1.101 41 A CA 0.120 52.050 52.037 -0.177 0.000 0.772 41 A CB -0.065 18.766 19.000 -0.281 0.000 1.043 41 A HN 0.275 nan 8.150 nan 0.000 0.501 42 T N -0.153 114.369 114.554 -0.053 0.000 2.962 42 T HA -0.139 4.275 4.350 0.106 0.000 0.270 42 T C 1.021 175.707 174.700 -0.024 0.000 1.088 42 T CA 1.260 63.344 62.100 -0.027 0.000 1.127 42 T CB -0.264 68.588 68.868 -0.026 0.000 0.883 42 T HN 0.747 nan 8.240 nan 0.000 0.493 43 D N 1.369 121.754 120.400 -0.025 0.000 2.363 43 D HA 0.122 4.825 4.640 0.106 0.000 0.220 43 D C 1.725 178.025 176.300 -0.000 0.000 0.994 43 D CA 0.848 54.840 54.000 -0.014 0.000 0.890 43 D CB -0.737 40.057 40.800 -0.010 0.000 0.906 43 D HN 0.632 nan 8.370 nan 0.000 0.530 44 G N -0.343 108.474 108.800 0.029 0.000 2.194 44 G HA2 -0.245 3.779 3.960 0.106 0.000 0.236 44 G HA3 -0.245 3.779 3.960 0.106 0.000 0.236 44 G C 0.399 175.397 174.900 0.163 0.000 0.987 44 G CA 0.209 45.362 45.100 0.088 0.000 0.635 44 G HN 0.449 nan 8.290 nan 0.000 0.520 45 T N 1.929 116.561 114.554 0.131 0.000 2.902 45 T HA 0.474 4.888 4.350 0.106 0.000 0.301 45 T C 0.559 175.416 174.700 0.261 0.000 1.012 45 T CA 0.347 62.547 62.100 0.167 0.000 1.151 45 T CB 1.133 70.105 68.868 0.174 0.000 0.946 45 T HN 0.362 nan 8.240 nan 0.000 0.542 46 L N 3.531 124.821 121.223 0.111 0.000 2.307 46 L HA 0.467 4.871 4.340 0.106 0.000 0.284 46 L C 0.481 177.245 176.870 -0.176 0.000 1.023 46 L CA -0.676 54.170 54.840 0.010 0.000 0.810 46 L CB 1.317 43.303 42.059 -0.122 0.000 1.231 46 L HN 0.479 nan 8.230 nan 0.000 0.423 47 K N 4.690 124.867 120.400 -0.372 0.000 2.299 47 K HA 0.521 4.904 4.320 0.106 0.000 0.268 47 K C -0.976 175.471 176.600 -0.256 0.000 1.075 47 K CA -0.417 55.554 56.287 -0.527 0.000 0.936 47 K CB 0.533 32.369 32.500 -1.107 0.000 1.228 47 K HN 0.485 nan 8.250 nan 0.000 0.454 48 I N 3.322 123.789 120.570 -0.171 0.000 2.359 48 I HA 0.185 4.418 4.170 0.106 0.000 0.294 48 I C 0.002 176.068 176.117 -0.085 0.000 0.987 48 I CA -0.624 60.577 61.300 -0.166 0.000 1.225 48 I CB 1.708 39.581 38.000 -0.213 0.000 1.366 48 I HN 0.508 nan 8.210 nan 0.000 0.466 49 Q N 5.430 125.136 119.800 -0.157 0.000 2.290 49 Q HA 0.616 5.020 4.340 0.106 0.000 0.259 49 Q C -1.519 174.289 176.000 -0.319 0.000 0.941 49 Q CA -0.458 55.166 55.803 -0.299 0.000 0.912 49 Q CB 2.288 30.821 28.738 -0.341 0.000 1.244 49 Q HN 0.592 nan 8.270 nan 0.000 0.441 50 V N 2.309 122.028 119.914 -0.325 0.000 3.046 50 V HA 0.258 4.441 4.120 0.106 0.000 0.316 50 V C 0.587 176.525 176.094 -0.261 0.000 1.104 50 V CA -0.026 62.114 62.300 -0.267 0.000 1.006 50 V CB 2.141 33.830 31.823 -0.225 0.000 1.058 50 V HN 0.975 nan 8.190 nan 0.000 0.440 51 S N 2.348 117.838 115.700 -0.349 0.000 2.453 51 S HA 0.050 4.584 4.470 0.106 0.000 0.231 51 S C 0.626 174.993 174.600 -0.389 0.000 1.005 51 S CA 1.038 58.825 58.200 -0.687 0.000 0.949 51 S CB -0.571 62.121 63.200 -0.846 0.000 0.774 51 S HN 0.530 nan 8.310 nan 0.000 0.510 52 L N 0.166 121.251 121.223 -0.231 0.000 2.448 52 L HA 0.648 5.052 4.340 0.106 0.000 0.258 52 L C -0.358 176.344 176.870 -0.281 0.000 1.104 52 L CA -0.642 54.059 54.840 -0.231 0.000 0.800 52 L CB 0.268 42.123 42.059 -0.340 0.000 1.241 52 L HN -0.064 nan 8.230 nan 0.000 0.472 53 Q N 0.795 120.399 119.800 -0.327 0.000 2.327 53 Q HA 0.629 5.033 4.340 0.106 0.000 0.270 53 Q C -1.383 174.433 176.000 -0.307 0.000 1.022 53 Q CA -0.360 55.206 55.803 -0.395 0.000 0.773 53 Q CB 2.111 30.602 28.738 -0.412 0.000 1.251 53 Q HN 0.543 nan 8.270 nan 0.000 0.457 54 I N 0.700 121.121 120.570 -0.250 0.000 2.396 54 I HA 0.454 4.688 4.170 0.106 0.000 0.292 54 I C 1.196 177.212 176.117 -0.167 0.000 0.999 54 I CA 0.058 61.258 61.300 -0.167 0.000 1.310 54 I CB 1.378 39.330 38.000 -0.081 0.000 1.404 54 I HN 0.877 nan 8.210 nan 0.000 0.496 55 G N 4.809 113.533 108.800 -0.126 0.000 2.157 55 G HA2 -0.218 3.805 3.960 0.106 0.000 0.248 55 G HA3 -0.218 3.805 3.960 0.106 0.000 0.248 55 G C -0.264 174.502 174.900 -0.224 0.000 0.979 55 G CA -0.319 44.732 45.100 -0.082 0.000 0.650 55 G HN 0.442 nan 8.290 nan 0.000 0.529 56 I N 0.205 120.567 120.570 -0.345 0.000 2.582 56 I HA 0.498 4.732 4.170 0.106 0.000 0.292 56 I C 0.237 176.192 176.117 -0.270 0.000 1.066 56 I CA -0.829 60.202 61.300 -0.448 0.000 1.053 56 I CB 1.995 39.557 38.000 -0.729 0.000 1.241 56 I HN 0.006 nan 8.210 nan 0.000 0.421 57 K N 1.640 121.915 120.400 -0.208 0.000 2.109 57 K HA 0.360 4.743 4.320 0.106 0.000 0.243 57 K C 1.125 177.652 176.600 -0.122 0.000 1.006 57 K CA -0.168 56.038 56.287 -0.135 0.000 0.917 57 K CB 0.886 33.327 32.500 -0.097 0.000 1.081 57 K HN 0.772 nan 8.250 nan 0.000 0.468 58 T N -1.985 112.512 114.554 -0.094 0.000 2.881 58 T HA -0.159 4.254 4.350 0.106 0.000 0.270 58 T C 1.049 175.714 174.700 -0.059 0.000 1.068 58 T CA 1.574 63.626 62.100 -0.080 0.000 1.131 58 T CB -0.290 68.532 68.868 -0.077 0.000 0.871 58 T HN 0.719 nan 8.240 nan 0.000 0.479 59 D N 1.262 121.630 120.400 -0.053 0.000 2.336 59 D HA -0.011 4.693 4.640 0.106 0.000 0.229 59 D C 0.125 176.403 176.300 -0.035 0.000 1.061 59 D CA 0.457 54.435 54.000 -0.036 0.000 0.875 59 D CB -0.250 40.534 40.800 -0.028 0.000 0.904 59 D HN 0.414 nan 8.370 nan 0.000 0.525 60 D N 0.109 120.474 120.400 -0.059 0.000 2.653 60 D HA -0.182 4.521 4.640 0.106 0.000 0.184 60 D C 0.231 176.468 176.300 -0.105 0.000 0.993 60 D CA 1.269 55.228 54.000 -0.068 0.000 1.027 60 D CB -1.784 39.008 40.800 -0.013 0.000 1.089 60 D HN 0.500 nan 8.370 nan 0.000 0.447 61 S N 0.877 116.537 115.700 -0.067 0.000 2.560 61 S HA 0.095 4.629 4.470 0.106 0.000 0.284 61 S C 0.159 174.703 174.600 -0.094 0.000 1.327 61 S CA -0.161 58.028 58.200 -0.019 0.000 1.055 61 S CB 0.804 64.006 63.200 0.005 0.000 0.868 61 S HN 0.160 nan 8.310 nan 0.000 0.506 62 H N 2.244 121.298 119.070 -0.028 0.000 2.742 62 H HA 0.308 4.927 4.556 0.106 0.000 0.302 62 H C -0.632 174.697 175.328 0.002 0.000 1.069 62 H CA 0.146 56.175 56.048 -0.031 0.000 1.446 62 H CB 0.689 30.448 29.762 -0.005 0.000 1.462 62 H HN 0.675 nan 8.280 nan 0.000 0.499 63 D N 5.041 125.471 120.400 0.050 0.000 2.478 63 D HA -0.040 4.664 4.640 0.106 0.000 0.240 63 D C 1.135 177.440 176.300 0.008 0.000 1.364 63 D CA -0.609 53.401 54.000 0.016 0.000 0.987 63 D CB 0.559 41.314 40.800 -0.075 0.000 1.328 63 D HN 0.677 nan 8.370 nan 0.000 0.584 64 W N 3.381 124.686 121.300 0.008 0.000 2.364 64 W HA -0.165 4.558 4.660 0.106 0.000 0.281 64 W C 0.891 177.410 176.519 0.000 0.000 1.219 64 W CA 1.575 58.925 57.345 0.008 0.000 1.220 64 W CB -1.412 28.063 29.460 0.025 0.000 1.127 64 W HN 0.386 nan 8.180 nan 0.000 0.556 65 T N -1.435 112.688 114.554 -0.718 0.000 3.113 65 T HA 0.091 4.504 4.350 0.106 0.000 0.256 65 T C 0.748 175.279 174.700 -0.281 0.000 1.131 65 T CA 0.326 62.035 62.100 -0.651 0.000 1.074 65 T CB -0.014 68.346 68.868 -0.846 0.000 0.944 65 T HN -0.160 nan 8.240 nan 0.000 0.516 66 K N 0.669 120.953 120.400 -0.193 0.000 2.238 66 K HA 0.729 5.112 4.320 0.106 0.000 0.239 66 K C -1.052 175.492 176.600 -0.094 0.000 0.987 66 K CA -0.927 55.289 56.287 -0.119 0.000 0.857 66 K CB 2.477 34.908 32.500 -0.114 0.000 1.154 66 K HN 0.237 nan 8.250 nan 0.000 0.439 67 L N 0.372 121.549 121.223 -0.076 0.000 2.445 67 L HA 0.491 4.895 4.340 0.106 0.000 0.262 67 L C -1.158 175.669 176.870 -0.071 0.000 0.974 67 L CA -0.724 54.054 54.840 -0.102 0.000 0.822 67 L CB 2.329 44.322 42.059 -0.109 0.000 1.339 67 L HN 0.555 nan 8.230 nan 0.000 0.409 68 R N 3.367 123.790 120.500 -0.128 0.000 2.393 68 R HA 0.533 4.936 4.340 0.106 0.000 0.315 68 R C -1.869 174.364 176.300 -0.112 0.000 0.952 68 R CA -0.438 55.590 56.100 -0.120 0.000 0.842 68 R CB 1.149 31.346 30.300 -0.172 0.000 1.163 68 R HN 0.644 nan 8.270 nan 0.000 0.450 69 Y N 1.883 122.059 120.300 -0.208 0.000 2.576 69 Y HA 0.529 5.142 4.550 0.106 0.000 0.346 69 Y C -0.837 175.011 175.900 -0.088 0.000 1.018 69 Y CA -1.716 56.251 58.100 -0.221 0.000 1.050 69 Y CB 1.297 39.550 38.460 -0.344 0.000 1.280 69 Y HN 0.447 nan 8.280 nan 0.000 0.474 70 M N 3.325 122.882 119.600 -0.073 0.000 2.156 70 M HA 0.215 4.759 4.480 0.106 0.000 0.345 70 M C -1.395 174.871 176.300 -0.056 0.000 1.398 70 M CA -0.124 55.120 55.300 -0.092 0.000 1.148 70 M CB -0.338 32.265 32.600 0.006 0.000 1.663 70 M HN 0.746 nan 8.290 nan 0.000 0.464 71 D N 4.387 124.674 120.400 -0.189 0.000 2.485 71 D HA 0.282 4.985 4.640 0.106 0.000 0.229 71 D C -0.700 175.612 176.300 0.020 0.000 1.101 71 D CA 0.146 54.118 54.000 -0.046 0.000 0.906 71 D CB -0.305 40.403 40.800 -0.154 0.000 1.019 71 D HN 0.823 nan 8.370 nan 0.000 0.516 72 N N 4.275 123.012 118.700 0.062 0.000 2.652 72 N HA -0.316 4.488 4.740 0.106 0.000 0.281 72 N C 0.083 175.674 175.510 0.136 0.000 1.084 72 N CA 0.535 53.634 53.050 0.082 0.000 0.775 72 N CB -0.351 38.186 38.487 0.085 0.000 0.923 72 N HN 0.584 nan 8.380 nan 0.000 0.558 73 H N -2.511 116.561 119.070 0.004 0.000 4.627 73 H HA -0.148 4.471 4.556 0.106 0.000 0.092 73 H C -0.426 174.897 175.328 -0.009 0.000 0.604 73 H CA 1.573 57.622 56.048 0.002 0.000 1.078 73 H CB -0.475 29.286 29.762 -0.001 0.000 0.446 73 H HN 0.418 nan 8.280 nan 0.000 0.751 74 M N 1.437 121.089 119.600 0.086 0.000 2.393 74 M HA 0.396 4.939 4.480 0.106 0.000 0.316 74 M C -2.434 173.821 176.300 -0.075 0.000 1.087 74 M CA -1.679 53.633 55.300 0.020 0.000 0.937 74 M CB 1.729 34.344 32.600 0.025 0.000 1.668 74 M HN -0.107 nan 8.290 nan 0.000 0.438 75 P HA 0.386 nan 4.420 nan 0.000 0.271 75 P C -1.247 175.894 177.300 -0.266 0.000 1.218 75 P CA -0.253 62.726 63.100 -0.202 0.000 0.780 75 P CB 0.689 32.310 31.700 -0.132 0.000 0.901 76 A N 1.710 124.232 122.820 -0.497 0.000 2.469 76 A HA 0.512 4.895 4.320 0.106 0.000 0.299 76 A C -0.898 176.509 177.584 -0.294 0.000 1.098 76 A CA -0.649 51.139 52.037 -0.415 0.000 0.737 76 A CB 1.037 19.762 19.000 -0.458 0.000 1.312 76 A HN 0.437 nan 8.150 nan 0.000 0.414 77 D N 0.517 120.889 120.400 -0.047 0.000 2.255 77 D HA 0.563 5.266 4.640 0.106 0.000 0.249 77 D C -0.075 176.367 176.300 0.236 0.000 1.078 77 D CA 0.590 54.625 54.000 0.058 0.000 0.896 77 D CB 1.900 42.705 40.800 0.009 0.000 1.194 77 D HN 0.759 nan 8.370 nan 0.000 0.429 78 A N 2.046 124.999 122.820 0.222 0.000 2.566 78 A HA 0.423 4.806 4.320 0.106 0.000 0.292 78 A C -0.505 177.135 177.584 0.093 0.000 1.112 78 A CA -0.750 51.420 52.037 0.222 0.000 0.707 78 A CB 1.690 20.878 19.000 0.313 0.000 1.302 78 A HN 0.345 nan 8.150 nan 0.000 0.409 79 E N 0.238 120.486 120.200 0.081 0.000 2.331 79 E HA 0.188 4.601 4.350 0.106 0.000 0.272 79 E C 0.750 177.367 176.600 0.029 0.000 1.036 79 E CA -0.348 56.066 56.400 0.024 0.000 0.864 79 E CB 1.499 31.208 29.700 0.016 0.000 1.035 79 E HN 0.673 nan 8.360 nan 0.000 0.408 80 R N 3.106 123.598 120.500 -0.014 0.000 2.090 80 R HA -0.070 4.334 4.340 0.106 0.000 0.228 80 R C 1.724 178.053 176.300 0.048 0.000 1.110 80 R CA 1.911 58.017 56.100 0.010 0.000 0.973 80 R CB -0.554 29.747 30.300 0.001 0.000 0.869 80 R HN 0.536 nan 8.270 nan 0.000 0.440 81 A N -0.156 122.686 122.820 0.036 0.000 1.972 81 A HA -0.017 4.367 4.320 0.106 0.000 0.219 81 A C 2.272 179.906 177.584 0.083 0.000 1.169 81 A CA 1.521 53.591 52.037 0.056 0.000 0.635 81 A CB -1.210 17.808 19.000 0.030 0.000 0.810 81 A HN 0.537 nan 8.150 nan 0.000 0.446 82 G N -1.054 107.804 108.800 0.096 0.000 2.572 82 G HA2 0.214 4.237 3.960 0.106 0.000 0.216 82 G HA3 0.214 4.237 3.960 0.106 0.000 0.216 82 G C 0.585 175.631 174.900 0.243 0.000 1.133 82 G CA 0.327 45.514 45.100 0.146 0.000 0.791 82 G HN 0.466 nan 8.290 nan 0.000 0.538 83 L N 1.638 122.969 121.223 0.180 0.000 2.410 83 L HA 0.534 4.937 4.340 0.106 0.000 0.273 83 L C -0.538 176.444 176.870 0.186 0.000 1.152 83 L CA -0.579 54.340 54.840 0.132 0.000 0.855 83 L CB 0.190 42.272 42.059 0.038 0.000 1.129 83 L HN 0.182 nan 8.230 nan 0.000 0.463 84 F N 3.697 123.668 119.950 0.036 0.000 2.588 84 F HA 0.836 5.426 4.527 0.105 0.000 0.310 84 F C -1.403 174.396 175.800 -0.001 0.000 1.082 84 F CA -1.160 56.847 58.000 0.011 0.000 0.929 84 F CB 1.290 40.294 39.000 0.005 0.000 1.254 84 F HN 0.122 nan 8.300 nan 0.000 0.455 85 V N 3.016 123.009 119.914 0.132 0.000 2.588 85 V HA 0.778 4.962 4.120 0.106 0.000 0.304 85 V C -0.781 175.379 176.094 0.111 0.000 1.042 85 V CA -0.815 61.504 62.300 0.031 0.000 0.877 85 V CB 1.950 33.747 31.823 -0.043 0.000 0.996 85 V HN 1.010 nan 8.190 nan 0.000 0.425 86 R N 1.326 121.886 120.500 0.100 0.000 2.643 86 R HA 0.760 5.163 4.340 0.106 0.000 0.269 86 R C -0.149 176.188 176.300 0.063 0.000 1.037 86 R CA -0.257 55.900 56.100 0.096 0.000 0.894 86 R CB 1.987 32.374 30.300 0.145 0.000 1.238 86 R HN 0.635 nan 8.270 nan 0.000 0.459 87 T N -1.560 113.026 114.554 0.055 0.000 3.422 87 T HA 0.096 4.510 4.350 0.106 0.000 0.192 87 T C 1.529 176.269 174.700 0.067 0.000 0.857 87 T CA 0.705 62.845 62.100 0.067 0.000 1.400 87 T CB -0.673 68.239 68.868 0.073 0.000 1.864 87 T HN 0.592 nan 8.240 nan 0.000 0.415 88 S N 1.110 116.845 115.700 0.059 0.000 2.492 88 S HA 0.671 5.205 4.470 0.106 0.000 0.218 88 S C 0.641 175.262 174.600 0.036 0.000 1.016 88 S CA -0.039 58.188 58.200 0.045 0.000 0.916 88 S CB -0.225 62.998 63.200 0.038 0.000 0.791 88 S HN 1.061 nan 8.310 nan 0.000 0.513 89 A N 1.174 124.017 122.820 0.039 0.000 2.593 89 A HA 0.806 5.189 4.320 0.106 0.000 0.290 89 A C -3.281 174.325 177.584 0.036 0.000 1.126 89 A CA -1.987 50.068 52.037 0.030 0.000 0.695 89 A CB 0.331 19.347 19.000 0.026 0.000 1.290 89 A HN 0.150 nan 8.150 nan 0.000 0.414 90 P HA 0.332 nan 4.420 nan 0.000 0.269 90 P C -0.513 176.810 177.300 0.038 0.000 1.209 90 P CA -0.075 63.050 63.100 0.042 0.000 0.776 90 P CB 0.272 31.987 31.700 0.025 0.000 0.876 91 c N 1.462 120.086 118.600 0.041 0.000 2.335 91 c HA 0.516 5.150 4.570 0.106 0.000 0.363 91 c C 0.516 174.618 174.090 0.019 0.000 1.198 91 c CA -0.169 56.171 56.329 0.018 0.000 2.279 91 c CB 0.682 43.186 42.510 -0.011 0.000 2.334 91 c HN 0.578 nan 8.230 nan 0.000 0.559 92 T N 0.373 114.932 114.554 0.007 0.000 2.781 92 T HA 0.544 4.957 4.350 0.106 0.000 0.305 92 T C -0.492 174.201 174.700 -0.012 0.000 1.001 92 T CA -0.183 61.921 62.100 0.006 0.000 0.950 92 T CB -0.161 68.712 68.868 0.009 0.000 0.955 92 T HN 0.425 nan 8.240 nan 0.000 0.471 93 I N 4.269 124.833 120.570 -0.010 0.000 2.452 93 I HA 0.139 4.373 4.170 0.106 0.000 0.287 93 I C 1.781 177.871 176.117 -0.044 0.000 1.079 93 I CA -0.359 60.921 61.300 -0.034 0.000 1.387 93 I CB 0.939 38.929 38.000 -0.017 0.000 1.404 93 I HN 0.852 nan 8.210 nan 0.000 0.522 94 T N 1.248 115.751 114.554 -0.085 0.000 3.037 94 T HA 0.320 4.734 4.350 0.106 0.000 0.252 94 T C 0.713 175.329 174.700 -0.141 0.000 1.073 94 T CA 0.122 62.166 62.100 -0.094 0.000 1.091 94 T CB 0.396 69.214 68.868 -0.083 0.000 0.935 94 T HN 0.723 nan 8.240 nan 0.000 0.488 95 G N 0.909 109.569 108.800 -0.234 0.000 2.733 95 G HA2 0.513 4.536 3.960 0.106 0.000 0.297 95 G HA3 0.513 4.536 3.960 0.106 0.000 0.297 95 G C -1.244 173.491 174.900 -0.274 0.000 1.452 95 G CA -0.494 44.422 45.100 -0.307 0.000 0.940 95 G HN 0.470 nan 8.290 nan 0.000 0.547 96 T N -1.195 113.408 114.554 0.082 0.000 2.971 96 T HA 0.724 5.137 4.350 0.106 0.000 0.304 96 T C -0.780 174.162 174.700 0.404 0.000 1.038 96 T CA -0.774 61.458 62.100 0.221 0.000 1.007 96 T CB 2.026 70.956 68.868 0.104 0.000 1.055 96 T HN 0.981 nan 8.240 nan 0.000 0.451 97 M N 2.809 122.667 119.600 0.429 0.000 2.298 97 M HA 0.548 5.091 4.480 0.106 0.000 0.255 97 M C 0.372 176.790 176.300 0.197 0.000 1.021 97 M CA 1.202 56.638 55.300 0.227 0.000 0.968 97 M CB 0.850 33.501 32.600 0.085 0.000 2.037 97 M HN 1.538 nan 8.290 nan 0.000 0.478 98 G N 3.294 112.084 108.800 -0.016 0.000 2.591 98 G HA2 -0.294 3.730 3.960 0.106 0.000 0.298 98 G HA3 -0.294 3.730 3.960 0.106 0.000 0.298 98 G C 0.507 175.300 174.900 -0.178 0.000 1.195 98 G CA 0.451 45.497 45.100 -0.090 0.000 0.989 98 G HN 0.868 nan 8.290 nan 0.000 0.551 99 H N 0.480 119.460 119.070 -0.152 0.000 2.556 99 H HA 0.266 4.885 4.556 0.106 0.000 0.268 99 H C 0.508 175.434 175.328 -0.670 0.000 0.996 99 H CA 0.981 56.733 56.048 -0.493 0.000 1.157 99 H CB -0.162 29.177 29.762 -0.704 0.000 1.355 99 H HN 0.227 nan 8.280 nan 0.000 0.597 100 F N 0.248 120.261 119.950 0.105 0.000 2.522 100 F HA 0.488 5.078 4.527 0.106 0.000 0.324 100 F C 0.054 175.919 175.800 0.108 0.000 1.077 100 F CA -0.946 57.121 58.000 0.112 0.000 0.944 100 F CB 1.683 40.822 39.000 0.233 0.000 1.175 100 F HN -0.258 nan 8.300 nan 0.000 0.468 101 I N 3.258 123.922 120.570 0.157 0.000 2.619 101 I HA 0.369 4.602 4.170 0.106 0.000 0.292 101 I C -1.218 174.793 176.117 -0.178 0.000 1.100 101 I CA -0.502 60.773 61.300 -0.041 0.000 1.043 101 I CB 2.178 40.130 38.000 -0.081 0.000 1.239 101 I HN 0.332 nan 8.210 nan 0.000 0.420 102 L N 5.497 126.528 121.223 -0.320 0.000 2.296 102 L HA 0.880 5.284 4.340 0.106 0.000 0.286 102 L C -0.183 176.573 176.870 -0.191 0.000 1.023 102 L CA -0.472 54.175 54.840 -0.322 0.000 0.812 102 L CB 1.593 43.358 42.059 -0.490 0.000 1.223 102 L HN 0.757 nan 8.230 nan 0.000 0.421 103 A N 4.109 126.849 122.820 -0.133 0.000 2.515 103 A HA 0.708 5.092 4.320 0.106 0.000 0.298 103 A C -0.950 176.600 177.584 -0.057 0.000 1.059 103 A CA -0.753 51.229 52.037 -0.092 0.000 0.698 103 A CB 1.708 20.646 19.000 -0.103 0.000 1.289 103 A HN 0.721 nan 8.150 nan 0.000 0.404 104 R N 0.833 121.316 120.500 -0.029 0.000 2.246 104 R HA 0.492 4.895 4.340 0.106 0.000 0.332 104 R C -1.286 175.017 176.300 0.006 0.000 0.974 104 R CA -0.172 55.932 56.100 0.008 0.000 0.837 104 R CB 0.988 31.298 30.300 0.017 0.000 1.145 104 R HN 0.702 nan 8.270 nan 0.000 0.467 105 c N 4.606 123.213 118.600 0.011 0.000 2.411 105 c HA 0.553 5.187 4.570 0.106 0.000 0.330 105 c C -1.703 172.482 174.090 0.159 0.000 1.224 105 c CA -1.586 54.744 56.329 0.001 0.000 1.770 105 c CB 1.674 44.051 42.510 -0.221 0.000 2.297 105 c HN 0.621 nan 8.230 nan 0.000 0.507 106 P HA 0.210 nan 4.420 nan 0.000 0.277 106 P C -0.952 176.447 177.300 0.166 0.000 1.271 106 P CA -0.424 62.742 63.100 0.110 0.000 0.795 106 P CB 0.524 32.260 31.700 0.060 0.000 1.101 107 K N -0.236 120.192 120.400 0.048 0.000 2.511 107 K HA 0.394 4.778 4.320 0.106 0.000 0.280 107 K C 0.639 177.252 176.600 0.022 0.000 1.008 107 K CA 0.810 57.085 56.287 -0.020 0.000 1.050 107 K CB -0.336 32.116 32.500 -0.080 0.000 0.889 107 K HN 0.727 nan 8.250 nan 0.000 0.484 108 G N 1.487 110.293 108.800 0.010 0.000 2.608 108 G HA2 0.186 4.209 3.960 0.106 0.000 0.291 108 G HA3 0.186 4.209 3.960 0.106 0.000 0.291 108 G C -0.624 174.279 174.900 0.006 0.000 1.425 108 G CA -0.499 44.621 45.100 0.035 0.000 0.787 108 G HN 0.471 nan 8.290 nan 0.000 0.484 109 E N -0.766 119.469 120.200 0.058 0.000 2.539 109 E HA 0.164 4.578 4.350 0.106 0.000 0.215 109 E C 0.720 177.392 176.600 0.120 0.000 0.965 109 E CA 0.663 57.115 56.400 0.085 0.000 1.019 109 E CB 1.391 31.142 29.700 0.086 0.000 1.059 109 E HN 0.667 nan 8.360 nan 0.000 0.496 110 T N -1.542 113.092 114.554 0.134 0.000 2.901 110 T HA 0.719 5.132 4.350 0.106 0.000 0.293 110 T C -0.650 174.155 174.700 0.175 0.000 1.084 110 T CA -0.821 61.373 62.100 0.157 0.000 1.008 110 T CB 2.073 71.004 68.868 0.105 0.000 1.170 110 T HN -0.022 nan 8.240 nan 0.000 0.509 111 L N 1.146 122.465 121.223 0.161 0.000 2.406 111 L HA 0.654 5.058 4.340 0.106 0.000 0.272 111 L C -0.970 175.926 176.870 0.042 0.000 0.980 111 L CA -0.219 54.667 54.840 0.077 0.000 0.831 111 L CB 2.091 44.141 42.059 -0.014 0.000 1.253 111 L HN 0.964 nan 8.230 nan 0.000 0.406 112 T N 3.717 118.288 114.554 0.028 0.000 2.807 112 T HA 0.618 5.031 4.350 0.106 0.000 0.279 112 T C -0.814 173.847 174.700 -0.065 0.000 0.993 112 T CA -0.431 61.682 62.100 0.020 0.000 0.970 112 T CB 1.843 70.770 68.868 0.098 0.000 0.950 112 T HN 0.229 nan 8.240 nan 0.000 0.441 113 V N 2.597 122.417 119.914 -0.157 0.000 2.483 113 V HA 0.859 5.042 4.120 0.106 0.000 0.297 113 V C 0.412 176.249 176.094 -0.429 0.000 1.027 113 V CA -0.446 61.681 62.300 -0.289 0.000 0.855 113 V CB 1.680 33.372 31.823 -0.219 0.000 0.995 113 V HN 1.084 nan 8.190 nan 0.000 0.424 114 G N 3.315 111.556 108.800 -0.932 0.000 2.766 114 G HA2 0.929 4.953 3.960 0.106 0.000 0.288 114 G HA3 0.929 4.953 3.960 0.106 0.000 0.288 114 G C -1.459 173.082 174.900 -0.599 0.000 1.408 114 G CA -0.658 43.866 45.100 -0.960 0.000 0.852 114 G HN 0.932 nan 8.290 nan 0.000 0.487 115 F N -2.094 117.664 119.950 -0.319 0.000 2.773 115 F HA 0.778 5.368 4.527 0.105 0.000 0.314 115 F C -1.008 174.804 175.800 0.020 0.000 1.160 115 F CA -1.100 56.853 58.000 -0.080 0.000 0.920 115 F CB 1.507 40.419 39.000 -0.146 0.000 1.323 115 F HN 0.505 nan 8.300 nan 0.000 0.457 116 T N 1.734 116.234 114.554 -0.091 0.000 2.779 116 T HA 0.391 4.804 4.350 0.106 0.000 0.280 116 T C -0.671 173.938 174.700 -0.152 0.000 0.987 116 T CA -0.445 61.530 62.100 -0.208 0.000 0.966 116 T CB 1.192 70.030 68.868 -0.050 0.000 0.933 116 T HN 0.774 nan 8.240 nan 0.000 0.442 117 D N 1.711 121.940 120.400 -0.285 0.000 2.376 117 D HA 0.261 4.964 4.640 0.106 0.000 0.281 117 D C 1.363 177.695 176.300 0.053 0.000 1.215 117 D CA -0.495 53.450 54.000 -0.091 0.000 1.062 117 D CB -0.040 40.677 40.800 -0.139 0.000 1.124 117 D HN 0.248 nan 8.370 nan 0.000 0.550 118 S N -1.314 114.475 115.700 0.149 0.000 2.345 118 S HA -0.061 4.473 4.470 0.106 0.000 0.219 118 S C 1.576 176.210 174.600 0.058 0.000 1.031 118 S CA 0.727 58.997 58.200 0.116 0.000 0.984 118 S CB -0.367 62.921 63.200 0.147 0.000 0.874 118 S HN 0.351 nan 8.310 nan 0.000 0.451 119 R N 1.262 121.794 120.500 0.053 0.000 2.541 119 R HA 0.179 4.583 4.340 0.106 0.000 0.245 119 R C -0.158 176.129 176.300 -0.022 0.000 1.154 119 R CA -0.020 56.092 56.100 0.019 0.000 1.179 119 R CB -0.041 30.278 30.300 0.032 0.000 1.189 119 R HN 0.159 nan 8.270 nan 0.000 0.526 120 K N -0.182 120.194 120.400 -0.041 0.000 3.274 120 K HA -0.197 4.187 4.320 0.106 0.000 0.305 120 K C -0.048 176.466 176.600 -0.143 0.000 1.225 120 K CA 0.900 57.140 56.287 -0.079 0.000 0.904 120 K CB -1.281 31.185 32.500 -0.056 0.000 1.227 120 K HN 0.267 nan 8.250 nan 0.000 0.453 121 I N 2.670 123.124 120.570 -0.193 0.000 2.421 121 I HA -0.015 4.218 4.170 0.106 0.000 0.291 121 I C 1.148 176.919 176.117 -0.577 0.000 1.089 121 I CA 0.053 61.156 61.300 -0.327 0.000 1.354 121 I CB 0.329 38.158 38.000 -0.286 0.000 1.413 121 I HN 0.076 nan 8.210 nan 0.000 0.513 122 S N 6.965 122.400 115.700 -0.442 0.000 2.488 122 S HA 0.230 4.763 4.470 0.106 0.000 0.278 122 S C -0.114 174.170 174.600 -0.527 0.000 1.259 122 S CA -0.466 57.495 58.200 -0.398 0.000 1.061 122 S CB 0.318 63.429 63.200 -0.148 0.000 0.910 122 S HN 0.459 nan 8.310 nan 0.000 0.491 123 H N 2.354 121.181 119.070 -0.404 0.000 2.481 123 H HA 0.587 5.207 4.556 0.106 0.000 0.333 123 H C -0.029 175.204 175.328 -0.159 0.000 1.066 123 H CA -0.426 55.445 56.048 -0.295 0.000 1.209 123 H CB 1.672 31.188 29.762 -0.411 0.000 1.445 123 H HN 0.864 nan 8.280 nan 0.000 0.488 124 S N 1.753 117.484 115.700 0.051 0.000 2.599 124 S HA 0.480 5.013 4.470 0.106 0.000 0.287 124 S C -0.600 174.018 174.600 0.029 0.000 1.105 124 S CA -0.839 57.369 58.200 0.013 0.000 0.899 124 S CB 2.049 65.306 63.200 0.096 0.000 1.100 124 S HN 0.645 nan 8.310 nan 0.000 0.482 125 c N 2.545 121.146 118.600 0.002 0.000 2.381 125 c HA 0.761 5.395 4.570 0.106 0.000 0.328 125 c C -0.388 173.743 174.090 0.070 0.000 1.190 125 c CA 0.031 56.380 56.329 0.035 0.000 1.369 125 c CB 0.041 42.565 42.510 0.023 0.000 2.029 125 c HN 0.968 nan 8.230 nan 0.000 0.448 126 T N 5.710 120.318 114.554 0.090 0.000 2.771 126 T HA 0.481 4.895 4.350 0.106 0.000 0.281 126 T C -0.671 174.108 174.700 0.132 0.000 0.982 126 T CA -0.034 62.127 62.100 0.101 0.000 0.978 126 T CB 0.417 69.322 68.868 0.060 0.000 0.930 126 T HN 0.735 nan 8.240 nan 0.000 0.447 127 H N 3.248 122.325 119.070 0.012 0.000 2.572 127 H HA 0.320 4.940 4.556 0.106 0.000 0.359 127 H C -2.482 172.901 175.328 0.091 0.000 1.134 127 H CA -2.228 53.841 56.048 0.036 0.000 1.187 127 H CB 2.402 32.175 29.762 0.019 0.000 1.597 127 H HN 0.334 nan 8.280 nan 0.000 0.524 128 P HA 0.078 nan 4.420 nan 0.000 0.276 128 P C -0.967 176.501 177.300 0.281 0.000 1.264 128 P CA 0.181 63.382 63.100 0.168 0.000 0.769 128 P CB -0.157 31.598 31.700 0.092 0.000 0.840 129 F N 3.609 123.623 119.950 0.107 0.000 2.617 129 F HA 0.285 4.876 4.527 0.107 0.000 0.325 129 F C -0.524 175.359 175.800 0.139 0.000 1.179 129 F CA -1.104 56.967 58.000 0.118 0.000 0.965 129 F CB 1.280 40.333 39.000 0.088 0.000 1.232 129 F HN 0.294 nan 8.300 nan 0.000 0.461 130 H N 4.709 123.504 119.070 -0.458 0.000 3.015 130 H HA 0.236 4.855 4.556 0.105 0.000 0.268 130 H C -1.250 173.740 175.328 -0.563 0.000 1.113 130 H CA 0.457 56.282 56.048 -0.371 0.000 1.479 130 H CB 0.035 29.646 29.762 -0.252 0.000 1.493 130 H HN 0.650 nan 8.280 nan 0.000 0.486 131 H N 4.048 122.701 119.070 -0.695 0.000 2.638 131 H HA 0.299 4.919 4.556 0.107 0.000 0.317 131 H C -1.231 173.833 175.328 -0.440 0.000 1.006 131 H CA -0.713 55.069 56.048 -0.443 0.000 1.222 131 H CB 0.646 30.399 29.762 -0.015 0.000 1.419 131 H HN 0.681 nan 8.280 nan 0.000 0.489 132 D N 6.833 126.767 120.400 -0.777 0.000 2.584 132 D HA 0.143 4.847 4.640 0.106 0.000 0.238 132 D C -2.744 173.283 176.300 -0.456 0.000 1.302 132 D CA -1.270 52.393 54.000 -0.562 0.000 0.884 132 D CB 1.071 41.624 40.800 -0.411 0.000 1.456 132 D HN 0.392 nan 8.370 nan 0.000 0.528 133 P HA 0.269 nan 4.420 nan 0.000 0.268 133 P C -2.276 174.906 177.300 -0.197 0.000 1.204 133 P CA -0.836 62.089 63.100 -0.291 0.000 0.768 133 P CB -0.031 31.532 31.700 -0.228 0.000 0.842 134 P HA 0.028 nan 4.420 nan 0.000 0.272 134 P C -0.154 177.085 177.300 -0.103 0.000 1.223 134 P CA -0.218 62.823 63.100 -0.098 0.000 0.784 134 P CB 0.586 32.256 31.700 -0.051 0.000 0.923 135 V N 3.840 123.698 119.914 -0.094 0.000 2.572 135 V HA 0.058 4.242 4.120 0.106 0.000 0.291 135 V C 0.225 176.311 176.094 -0.014 0.000 1.039 135 V CA -0.294 61.954 62.300 -0.086 0.000 1.055 135 V CB -0.220 31.562 31.823 -0.069 0.000 0.969 135 V HN 0.286 nan 8.190 nan 0.000 0.482 136 I N 7.859 128.419 120.570 -0.015 0.000 2.301 136 I HA 0.591 4.824 4.170 0.106 0.000 0.292 136 I C 0.884 177.075 176.117 0.124 0.000 1.046 136 I CA 1.292 62.622 61.300 0.049 0.000 1.282 136 I CB 0.026 38.054 38.000 0.047 0.000 1.409 136 I HN 1.012 nan 8.210 nan 0.000 0.484 137 G N 7.737 116.597 108.800 0.100 0.000 2.475 137 G HA2 -0.217 3.807 3.960 0.106 0.000 0.223 137 G HA3 -0.217 3.807 3.960 0.106 0.000 0.223 137 G C 0.393 175.360 174.900 0.112 0.000 1.201 137 G CA -0.461 44.699 45.100 0.099 0.000 0.962 137 G HN 0.551 nan 8.290 nan 0.000 0.586 138 R N 0.725 121.283 120.500 0.097 0.000 2.572 138 R HA 0.343 4.747 4.340 0.106 0.000 0.370 138 R C -0.219 176.157 176.300 0.127 0.000 1.005 138 R CA 0.077 56.203 56.100 0.044 0.000 1.146 138 R CB 0.940 31.172 30.300 -0.113 0.000 1.390 138 R HN 0.500 nan 8.270 nan 0.000 0.553 139 E N 0.831 121.196 120.200 0.275 0.000 2.246 139 E HA 0.229 4.643 4.350 0.106 0.000 0.266 139 E C -1.088 175.729 176.600 0.363 0.000 0.880 139 E CA -0.611 56.017 56.400 0.380 0.000 0.762 139 E CB 2.184 32.087 29.700 0.339 0.000 1.180 139 E HN -0.133 nan 8.360 nan 0.000 0.416 140 K N 3.759 124.329 120.400 0.282 0.000 2.150 140 K HA 0.185 4.568 4.320 0.106 0.000 0.261 140 K C -0.575 175.920 176.600 -0.175 0.000 1.127 140 K CA -0.216 56.038 56.287 -0.054 0.000 0.989 140 K CB -0.288 32.103 32.500 -0.182 0.000 1.475 140 K HN 0.294 nan 8.250 nan 0.000 0.391 141 F N -1.790 117.943 119.950 -0.363 0.000 2.408 141 F HA 0.398 4.986 4.527 0.102 0.000 0.325 141 F C 0.957 176.532 175.800 -0.375 0.000 1.082 141 F CA -0.684 57.032 58.000 -0.472 0.000 1.032 141 F CB 0.635 39.362 39.000 -0.456 0.000 1.259 141 F HN 0.243 nan 8.300 nan 0.000 0.503 142 H N -0.370 118.705 119.070 0.007 0.000 2.355 142 H HA 0.197 4.815 4.556 0.102 0.000 0.312 142 H C 0.540 175.901 175.328 0.055 0.000 1.051 142 H CA 1.157 57.191 56.048 -0.023 0.000 1.389 142 H CB -0.216 29.550 29.762 0.008 0.000 1.455 142 H HN 0.638 nan 8.280 nan 0.000 0.575 143 S N 1.752 117.627 115.700 0.291 0.000 2.525 143 S HA 0.343 4.876 4.470 0.106 0.000 0.290 143 S C -0.067 174.709 174.600 0.293 0.000 1.152 143 S CA -1.188 57.144 58.200 0.219 0.000 1.072 143 S CB 1.663 64.945 63.200 0.136 0.000 1.027 143 S HN 0.440 nan 8.310 nan 0.000 0.500 144 R N 1.718 122.351 120.500 0.222 0.000 2.401 144 R HA 0.498 4.902 4.340 0.106 0.000 0.299 144 R C -2.472 173.846 176.300 0.031 0.000 1.064 144 R CA -1.065 55.151 56.100 0.193 0.000 1.000 144 R CB -0.720 29.673 30.300 0.156 0.000 0.973 144 R HN 0.415 nan 8.270 nan 0.000 0.438 145 P HA 0.142 nan 4.420 nan 0.000 0.282 145 P C -0.325 176.909 177.300 -0.110 0.000 1.259 145 P CA -0.687 62.355 63.100 -0.097 0.000 0.826 145 P CB 1.301 32.909 31.700 -0.153 0.000 1.064 146 Q N -0.280 119.429 119.800 -0.152 0.000 2.049 146 Q HA -0.082 4.322 4.340 0.106 0.000 0.198 146 Q C 0.024 175.746 176.000 -0.462 0.000 0.971 146 Q CA 1.308 56.922 55.803 -0.316 0.000 0.833 146 Q CB -0.085 28.413 28.738 -0.399 0.000 0.896 146 Q HN 0.636 nan 8.270 nan 0.000 0.434 147 H N -1.659 117.393 119.070 -0.030 0.000 2.524 147 H HA 0.647 5.266 4.556 0.105 0.000 0.353 147 H C -0.178 175.119 175.328 -0.052 0.000 1.136 147 H CA -0.212 55.818 56.048 -0.031 0.000 1.193 147 H CB 2.065 31.815 29.762 -0.019 0.000 1.558 147 H HN 0.251 nan 8.280 nan 0.000 0.515 148 G N 0.676 109.519 108.800 0.071 0.000 2.321 148 G HA2 0.098 4.122 3.960 0.106 0.000 0.296 148 G HA3 0.098 4.122 3.960 0.106 0.000 0.296 148 G C -1.533 173.366 174.900 -0.001 0.000 1.287 148 G CA -1.152 43.947 45.100 -0.001 0.000 0.846 148 G HN 0.539 nan 8.290 nan 0.000 0.508 149 K N 0.801 121.188 120.400 -0.021 0.000 2.368 149 K HA 0.213 4.596 4.320 0.106 0.000 0.282 149 K C -0.245 176.351 176.600 -0.006 0.000 1.035 149 K CA 0.067 56.347 56.287 -0.011 0.000 0.973 149 K CB 0.363 32.853 32.500 -0.018 0.000 0.957 149 K HN 0.430 nan 8.250 nan 0.000 0.474 150 E N 4.902 125.103 120.200 0.002 0.000 2.070 150 E HA 0.118 4.531 4.350 0.106 0.000 0.282 150 E C -0.669 175.934 176.600 0.005 0.000 1.104 150 E CA -0.130 56.273 56.400 0.005 0.000 0.876 150 E CB 0.671 30.375 29.700 0.007 0.000 1.055 150 E HN 0.386 nan 8.360 nan 0.000 0.401 151 L N 5.235 126.464 121.223 0.010 0.000 2.346 151 L HA 0.436 4.840 4.340 0.106 0.000 0.274 151 L C -2.310 174.566 176.870 0.009 0.000 1.007 151 L CA -2.492 52.355 54.840 0.011 0.000 0.818 151 L CB 1.857 43.928 42.059 0.021 0.000 1.284 151 L HN 0.284 nan 8.230 nan 0.000 0.424 152 P HA 0.152 nan 4.420 nan 0.000 0.271 152 P C -1.114 176.183 177.300 -0.004 0.000 1.220 152 P CA -0.451 62.648 63.100 -0.003 0.000 0.768 152 P CB 0.550 32.247 31.700 -0.006 0.000 0.848 153 c N 0.676 119.270 118.600 -0.011 0.000 3.241 153 c HA 0.867 5.501 4.570 0.106 0.000 0.312 153 c C -0.379 173.687 174.090 -0.040 0.000 1.350 153 c CA -0.762 55.555 56.329 -0.019 0.000 1.415 153 c CB 1.458 43.963 42.510 -0.008 0.000 1.770 153 c HN 0.602 nan 8.230 nan 0.000 0.466 154 S N 0.811 116.472 115.700 -0.065 0.000 2.568 154 S HA 0.883 5.416 4.470 0.106 0.000 0.302 154 S C -0.611 173.894 174.600 -0.159 0.000 1.082 154 S CA -0.316 57.816 58.200 -0.112 0.000 1.009 154 S CB 1.764 64.883 63.200 -0.135 0.000 1.069 154 S HN 1.421 nan 8.310 nan 0.000 0.500 155 T N 0.368 114.797 114.554 -0.208 0.000 2.792 155 T HA 0.544 4.958 4.350 0.106 0.000 0.303 155 T C -2.112 172.409 174.700 -0.298 0.000 1.310 155 T CA -0.553 61.410 62.100 -0.228 0.000 1.007 155 T CB 0.738 69.561 68.868 -0.074 0.000 1.335 155 T HN 0.553 nan 8.240 nan 0.000 0.504 156 Y N 2.117 122.420 120.300 0.005 0.000 2.404 156 Y HA 0.442 5.056 4.550 0.106 0.000 0.344 156 Y C 0.766 176.690 175.900 0.041 0.000 0.970 156 Y CA -0.902 57.213 58.100 0.025 0.000 1.180 156 Y CB 0.589 39.057 38.460 0.013 0.000 1.138 156 Y HN 0.443 nan 8.280 nan 0.000 0.510 157 V N 1.558 121.584 119.914 0.186 0.000 2.763 157 V HA -0.019 4.164 4.120 0.106 0.000 0.306 157 V C 0.971 177.216 176.094 0.251 0.000 1.059 157 V CA -0.423 61.967 62.300 0.151 0.000 1.138 157 V CB 0.946 32.824 31.823 0.092 0.000 0.940 157 V HN 0.891 nan 8.190 nan 0.000 0.489 158 Q N 1.916 121.824 119.800 0.180 0.000 2.500 158 Q HA -0.020 4.384 4.340 0.106 0.000 0.213 158 Q C 1.228 177.396 176.000 0.279 0.000 0.974 158 Q CA 0.869 56.808 55.803 0.227 0.000 0.918 158 Q CB 0.059 28.853 28.738 0.093 0.000 0.980 158 Q HN 1.073 nan 8.270 nan 0.000 0.505 159 S N -0.422 115.382 115.700 0.173 0.000 2.537 159 S HA 0.026 4.560 4.470 0.106 0.000 0.286 159 S C 0.968 175.567 174.600 -0.003 0.000 1.299 159 S CA -0.258 57.986 58.200 0.074 0.000 1.067 159 S CB 1.370 64.589 63.200 0.032 0.000 0.864 159 S HN 0.035 nan 8.310 nan 0.000 0.494 160 T N 2.854 117.390 114.554 -0.031 0.000 2.812 160 T HA 0.122 4.535 4.350 0.106 0.000 0.264 160 T C 1.183 175.822 174.700 -0.103 0.000 1.042 160 T CA 0.906 62.947 62.100 -0.098 0.000 1.140 160 T CB -0.748 68.100 68.868 -0.032 0.000 0.870 160 T HN 1.116 nan 8.240 nan 0.000 0.445 161 A N 1.461 124.248 122.820 -0.055 0.000 2.610 161 A HA 0.300 4.683 4.320 0.106 0.000 0.250 161 A C 0.708 178.255 177.584 -0.062 0.000 0.978 161 A CA 0.380 52.392 52.037 -0.041 0.000 0.827 161 A CB -0.296 18.679 19.000 -0.041 0.000 0.867 161 A HN 0.561 nan 8.150 nan 0.000 0.495 162 A N 4.186 126.995 122.820 -0.017 0.000 2.798 162 A HA 0.587 4.970 4.320 0.106 0.000 0.316 162 A C 0.679 178.139 177.584 -0.206 0.000 1.506 162 A CA 0.378 52.410 52.037 -0.008 0.000 1.162 162 A CB -0.646 18.462 19.000 0.179 0.000 1.138 162 A HN 1.651 nan 8.150 nan 0.000 0.532 163 T N -2.404 111.939 114.554 -0.351 0.000 2.841 163 T HA 0.730 5.144 4.350 0.106 0.000 0.296 163 T C 0.747 175.172 174.700 -0.459 0.000 1.166 163 T CA 0.188 61.949 62.100 -0.566 0.000 1.007 163 T CB 1.087 69.793 68.868 -0.271 0.000 1.253 163 T HN 0.919 nan 8.240 nan 0.000 0.511 164 T N 0.454 114.797 114.554 -0.352 0.000 13.483 164 T HA -0.270 4.143 4.350 0.106 0.000 0.419 164 T C 0.425 175.148 174.700 0.039 0.000 1.441 164 T CA 1.786 63.828 62.100 -0.096 0.000 2.353 164 T CB -2.073 66.761 68.868 -0.058 0.000 2.796 164 T HN 0.969 nan 8.240 nan 0.000 0.552 165 E N 3.851 124.072 120.200 0.034 0.000 2.398 165 E HA 0.386 4.800 4.350 0.106 0.000 0.263 165 E C 0.487 177.190 176.600 0.171 0.000 1.046 165 E CA 0.216 56.661 56.400 0.076 0.000 0.908 165 E CB 0.373 30.080 29.700 0.012 0.000 0.963 165 E HN 0.747 nan 8.360 nan 0.000 0.431 166 E N 1.607 121.882 120.200 0.124 0.000 2.433 166 E HA 0.605 5.018 4.350 0.106 0.000 0.278 166 E C -0.923 175.727 176.600 0.084 0.000 0.976 166 E CA -0.870 55.590 56.400 0.100 0.000 0.793 166 E CB 1.243 30.957 29.700 0.023 0.000 1.311 166 E HN 0.463 nan 8.360 nan 0.000 0.460 167 I N -2.347 118.272 120.570 0.081 0.000 2.828 167 I HA 0.564 4.798 4.170 0.106 0.000 0.302 167 I C -0.744 175.389 176.117 0.027 0.000 1.101 167 I CA -1.106 60.271 61.300 0.129 0.000 1.031 167 I CB 2.322 40.455 38.000 0.221 0.000 1.231 167 I HN 0.461 nan 8.210 nan 0.000 0.427 168 E N 3.396 123.598 120.200 0.003 0.000 2.283 168 E HA 0.510 4.924 4.350 0.106 0.000 0.278 168 E C -0.811 175.598 176.600 -0.319 0.000 1.027 168 E CA -0.681 55.615 56.400 -0.175 0.000 0.843 168 E CB 2.207 31.802 29.700 -0.175 0.000 1.062 168 E HN 0.568 nan 8.360 nan 0.000 0.401 169 V N 0.593 120.209 119.914 -0.497 0.000 2.914 169 V HA 0.736 4.920 4.120 0.106 0.000 0.314 169 V C -0.869 174.757 176.094 -0.779 0.000 1.084 169 V CA -0.861 61.008 62.300 -0.717 0.000 0.963 169 V CB 1.682 33.031 31.823 -0.791 0.000 1.025 169 V HN 0.897 nan 8.190 nan 0.000 0.432 170 H N 0.866 119.622 119.070 -0.524 0.000 2.981 170 H HA 0.687 5.306 4.556 0.106 0.000 0.327 170 H C -0.862 174.467 175.328 0.003 0.000 1.342 170 H CA -1.298 54.593 56.048 -0.261 0.000 1.123 170 H CB 1.039 30.687 29.762 -0.190 0.000 1.851 170 H HN 0.733 nan 8.280 nan 0.000 0.531 171 M N 1.853 121.665 119.600 0.353 0.000 2.248 171 M HA 0.227 4.771 4.480 0.106 0.000 0.345 171 M C -2.198 174.195 176.300 0.156 0.000 1.243 171 M CA -1.173 54.254 55.300 0.211 0.000 1.090 171 M CB 0.281 32.884 32.600 0.005 0.000 1.683 171 M HN 0.496 nan 8.290 nan 0.000 0.450 172 P HA 0.223 nan 4.420 nan 0.000 0.274 172 P C -2.515 174.795 177.300 0.016 0.000 1.237 172 P CA -1.007 62.123 63.100 0.050 0.000 0.793 172 P CB -0.313 31.402 31.700 0.025 0.000 0.977 173 P HA 0.095 nan 4.420 nan 0.000 0.275 173 P C -0.731 176.595 177.300 0.044 0.000 1.266 173 P CA -0.134 62.972 63.100 0.010 0.000 0.793 173 P CB 0.395 32.098 31.700 0.004 0.000 1.074 174 D N 0.275 120.716 120.400 0.069 0.000 2.401 174 D HA 0.085 4.788 4.640 0.106 0.000 0.254 174 D C 0.052 176.395 176.300 0.072 0.000 1.192 174 D CA 0.717 54.772 54.000 0.091 0.000 0.885 174 D CB -0.395 40.469 40.800 0.106 0.000 1.147 174 D HN 0.164 nan 8.370 nan 0.000 0.478 175 T N 4.818 119.410 114.554 0.063 0.000 2.739 175 T HA 0.270 4.683 4.350 0.106 0.000 0.298 175 T C -2.135 172.607 174.700 0.069 0.000 0.929 175 T CA -1.367 60.757 62.100 0.040 0.000 1.014 175 T CB 0.887 69.721 68.868 -0.056 0.000 0.914 175 T HN 0.192 nan 8.240 nan 0.000 0.509 176 P HA 0.302 nan 4.420 nan 0.000 0.271 176 P C -0.762 176.533 177.300 -0.008 0.000 1.216 176 P CA -0.092 62.996 63.100 -0.020 0.000 0.771 176 P CB 0.674 32.388 31.700 0.023 0.000 0.864 177 D N 1.969 122.339 120.400 -0.050 0.000 2.616 177 D HA 0.155 4.859 4.640 0.106 0.000 0.238 177 D C 0.739 177.003 176.300 -0.061 0.000 1.354 177 D CA -0.492 53.493 54.000 -0.024 0.000 0.970 177 D CB 1.065 41.867 40.800 0.003 0.000 1.369 177 D HN 0.069 nan 8.370 nan 0.000 0.585 178 R N 1.002 121.476 120.500 -0.044 0.000 2.276 178 R HA 0.001 4.404 4.340 0.106 0.000 0.203 178 R C 1.565 177.845 176.300 -0.033 0.000 1.017 178 R CA 1.244 57.320 56.100 -0.039 0.000 1.010 178 R CB 0.067 30.358 30.300 -0.016 0.000 0.900 178 R HN 0.535 nan 8.270 nan 0.000 0.469 179 T N -1.333 113.201 114.554 -0.034 0.000 3.035 179 T HA 0.001 4.415 4.350 0.106 0.000 0.268 179 T C 1.856 176.526 174.700 -0.049 0.000 1.109 179 T CA 0.553 62.631 62.100 -0.036 0.000 1.119 179 T CB -0.122 68.726 68.868 -0.034 0.000 0.900 179 T HN 0.122 nan 8.240 nan 0.000 0.503 180 L N -0.433 120.755 121.223 -0.058 0.000 2.275 180 L HA 0.235 4.639 4.340 0.106 0.000 0.215 180 L C 1.252 178.083 176.870 -0.064 0.000 1.119 180 L CA 0.708 55.508 54.840 -0.066 0.000 0.790 180 L CB -0.449 41.569 42.059 -0.069 0.000 0.919 180 L HN 0.316 nan 8.230 nan 0.000 0.443 181 M N -0.645 118.923 119.600 -0.054 0.000 2.300 181 M HA 0.335 4.879 4.480 0.106 0.000 0.348 181 M C -0.096 176.181 176.300 -0.038 0.000 1.151 181 M CA -0.134 55.137 55.300 -0.049 0.000 1.046 181 M CB 1.875 34.453 32.600 -0.037 0.000 1.647 181 M HN 0.004 nan 8.290 nan 0.000 0.451 182 S N 1.653 117.330 115.700 -0.038 0.000 2.651 182 S HA 0.524 5.058 4.470 0.106 0.000 0.279 182 S C -1.283 173.301 174.600 -0.026 0.000 1.148 182 S CA -1.196 56.986 58.200 -0.029 0.000 0.837 182 S CB 1.845 65.027 63.200 -0.031 0.000 1.138 182 S HN 0.684 nan 8.310 nan 0.000 0.478 183 Q N 0.944 120.732 119.800 -0.019 0.000 2.340 183 Q HA 0.319 4.723 4.340 0.106 0.000 0.259 183 Q C -0.994 174.996 176.000 -0.017 0.000 0.964 183 Q CA -0.110 55.683 55.803 -0.016 0.000 0.900 183 Q CB 1.695 30.427 28.738 -0.010 0.000 1.228 183 Q HN 0.660 nan 8.270 nan 0.000 0.449 184 Q N 1.449 121.237 119.800 -0.019 0.000 2.673 184 Q HA 0.157 4.561 4.340 0.106 0.000 0.224 184 Q C -0.213 175.779 176.000 -0.014 0.000 1.226 184 Q CA 0.007 55.799 55.803 -0.019 0.000 1.019 184 Q CB 0.307 29.031 28.738 -0.024 0.000 1.312 184 Q HN 0.892 nan 8.270 nan 0.000 0.566 185 S N 1.072 116.765 115.700 -0.011 0.000 1.718 185 S HA -0.225 4.308 4.470 0.106 0.000 0.238 185 S C 0.684 175.280 174.600 -0.006 0.000 0.893 185 S CA 1.334 59.530 58.200 -0.008 0.000 1.410 185 S CB -1.068 62.128 63.200 -0.007 0.000 1.761 185 S HN 0.844 nan 8.310 nan 0.000 0.531 186 G N 0.513 109.309 108.800 -0.006 0.000 4.726 186 G HA2 0.188 4.212 3.960 0.106 0.000 0.222 186 G HA3 0.188 4.212 3.960 0.106 0.000 0.222 186 G C -0.512 174.386 174.900 -0.003 0.000 0.744 186 G CA 0.082 45.180 45.100 -0.004 0.000 1.166 186 G HN 0.391 nan 8.290 nan 0.000 0.755 187 N N -0.627 118.069 118.700 -0.006 0.000 3.100 187 N HA 0.663 5.466 4.740 0.106 0.000 0.344 187 N C -0.848 174.655 175.510 -0.012 0.000 1.413 187 N CA -0.495 52.551 53.050 -0.007 0.000 0.752 187 N CB 1.691 40.173 38.487 -0.009 0.000 1.519 187 N HN -0.079 nan 8.380 nan 0.000 0.620 188 V N 1.120 121.025 119.914 -0.016 0.000 2.384 188 V HA 0.299 4.482 4.120 0.106 0.000 0.287 188 V C 0.089 176.152 176.094 -0.053 0.000 1.020 188 V CA -0.593 61.691 62.300 -0.027 0.000 0.850 188 V CB 1.331 33.144 31.823 -0.016 0.000 0.987 188 V HN 0.406 nan 8.190 nan 0.000 0.436 189 K N 5.309 125.674 120.400 -0.059 0.000 2.307 189 K HA 0.589 4.972 4.320 0.106 0.000 0.263 189 K C -1.257 175.284 176.600 -0.098 0.000 0.973 189 K CA -0.575 55.666 56.287 -0.077 0.000 0.846 189 K CB 1.526 33.992 32.500 -0.057 0.000 1.100 189 K HN 0.599 nan 8.250 nan 0.000 0.438 190 I N 3.323 123.805 120.570 -0.146 0.000 2.328 190 I HA 0.133 4.366 4.170 0.106 0.000 0.287 190 I C 0.038 176.076 176.117 -0.132 0.000 1.012 190 I CA -0.363 60.839 61.300 -0.164 0.000 1.195 190 I CB 1.678 39.505 38.000 -0.288 0.000 1.350 190 I HN 0.333 nan 8.210 nan 0.000 0.464 191 T N 5.700 120.197 114.554 -0.095 0.000 2.738 191 T HA 0.130 4.544 4.350 0.106 0.000 0.298 191 T C 1.240 175.896 174.700 -0.072 0.000 0.962 191 T CA -0.387 61.667 62.100 -0.076 0.000 0.972 191 T CB 1.775 70.606 68.868 -0.062 0.000 0.928 191 T HN 0.336 nan 8.240 nan 0.000 0.474 192 V N 3.794 123.669 119.914 -0.065 0.000 2.407 192 V HA -0.149 4.034 4.120 0.106 0.000 0.248 192 V C 1.209 177.274 176.094 -0.049 0.000 1.055 192 V CA 1.531 63.800 62.300 -0.052 0.000 1.049 192 V CB -0.959 30.840 31.823 -0.040 0.000 0.662 192 V HN 1.137 nan 8.190 nan 0.000 0.455 193 N N -0.439 118.232 118.700 -0.049 0.000 2.727 193 N HA -0.217 4.586 4.740 0.106 0.000 0.249 193 N C 0.706 176.192 175.510 -0.039 0.000 1.048 193 N CA 0.217 53.239 53.050 -0.047 0.000 0.714 193 N CB -1.252 37.199 38.487 -0.061 0.000 0.959 193 N HN 0.765 nan 8.380 nan 0.000 0.544 194 G N -0.521 108.261 108.800 -0.031 0.000 2.221 194 G HA2 -0.333 3.691 3.960 0.106 0.000 0.265 194 G HA3 -0.333 3.691 3.960 0.106 0.000 0.265 194 G C -0.177 174.712 174.900 -0.018 0.000 1.041 194 G CA 0.848 45.935 45.100 -0.022 0.000 0.807 194 G HN 0.572 nan 8.290 nan 0.000 0.502 195 Q N -1.077 118.711 119.800 -0.019 0.000 2.496 195 Q HA 0.643 5.047 4.340 0.106 0.000 0.286 195 Q C -0.576 175.420 176.000 -0.006 0.000 1.103 195 Q CA -0.744 55.053 55.803 -0.009 0.000 0.813 195 Q CB 1.688 30.419 28.738 -0.012 0.000 1.444 195 Q HN 0.159 nan 8.270 nan 0.000 0.443 196 T N 1.218 115.771 114.554 -0.002 0.000 2.762 196 T HA 0.378 4.792 4.350 0.106 0.000 0.303 196 T C -0.590 174.118 174.700 0.012 0.000 0.977 196 T CA -0.375 61.719 62.100 -0.010 0.000 0.961 196 T CB 0.258 69.096 68.868 -0.049 0.000 0.944 196 T HN 0.188 nan 8.240 nan 0.000 0.481 197 V N 4.422 124.357 119.914 0.034 0.000 2.435 197 V HA 0.476 4.659 4.120 0.106 0.000 0.290 197 V C 0.387 176.554 176.094 0.121 0.000 1.030 197 V CA -1.003 61.336 62.300 0.065 0.000 0.881 197 V CB 1.644 33.494 31.823 0.044 0.000 0.983 197 V HN 0.687 nan 8.190 nan 0.000 0.445 198 R N 3.915 124.480 120.500 0.108 0.000 2.255 198 R HA 0.509 4.912 4.340 0.106 0.000 0.326 198 R C -1.382 175.016 176.300 0.163 0.000 0.986 198 R CA -0.456 55.705 56.100 0.101 0.000 0.847 198 R CB 0.936 31.273 30.300 0.062 0.000 1.111 198 R HN 0.796 nan 8.270 nan 0.000 0.452 199 Y N 0.895 121.216 120.300 0.035 0.000 2.485 199 Y HA 0.612 5.225 4.550 0.106 0.000 0.345 199 Y C -1.317 174.623 175.900 0.067 0.000 0.998 199 Y CA -1.282 56.845 58.100 0.046 0.000 1.059 199 Y CB 1.584 40.053 38.460 0.015 0.000 1.234 199 Y HN 0.362 nan 8.280 nan 0.000 0.461 200 K N 3.194 123.695 120.400 0.169 0.000 2.565 200 K HA 0.691 5.074 4.320 0.106 0.000 0.249 200 K C -2.120 174.570 176.600 0.150 0.000 0.958 200 K CA -0.362 55.974 56.287 0.082 0.000 0.806 200 K CB 1.461 33.994 32.500 0.055 0.000 1.194 200 K HN 0.981 nan 8.250 nan 0.000 0.434 201 c N 2.224 120.898 118.600 0.123 0.000 2.561 201 c HA 0.379 5.012 4.570 0.106 0.000 0.319 201 c C 0.520 174.649 174.090 0.064 0.000 1.198 201 c CA -0.918 55.478 56.329 0.111 0.000 1.665 201 c CB 1.186 43.777 42.510 0.134 0.000 2.258 201 c HN 0.801 nan 8.230 nan 0.000 0.493 202 N N 1.211 119.943 118.700 0.053 0.000 2.843 202 N HA 0.247 5.051 4.740 0.106 0.000 0.284 202 N C -0.883 174.646 175.510 0.031 0.000 1.274 202 N CA 0.209 53.279 53.050 0.034 0.000 1.045 202 N CB -0.251 38.253 38.487 0.028 0.000 1.370 202 N HN 0.655 nan 8.380 nan 0.000 0.525 203 c N -1.870 116.752 118.600 0.036 0.000 3.154 203 c HA 0.742 5.375 4.570 0.106 0.000 0.312 203 c C 1.163 175.271 174.090 0.030 0.000 1.349 203 c CA -1.088 55.261 56.329 0.032 0.000 1.518 203 c CB 1.160 43.692 42.510 0.037 0.000 1.934 203 c HN 0.394 nan 8.230 nan 0.000 0.462 204 G N -0.151 108.664 108.800 0.025 0.000 2.621 204 G HA2 0.498 4.521 3.960 0.106 0.000 0.271 204 G HA3 0.498 4.521 3.960 0.106 0.000 0.271 204 G C 0.844 175.761 174.900 0.028 0.000 1.236 204 G CA 0.777 45.890 45.100 0.021 0.000 0.958 204 G HN 1.968 nan 8.290 nan 0.000 0.512 205 G N -0.732 108.082 108.800 0.023 0.000 2.950 205 G HA2 -0.188 3.835 3.960 0.106 0.000 0.299 205 G HA3 -0.188 3.835 3.960 0.106 0.000 0.299 205 G C 0.706 175.626 174.900 0.033 0.000 1.310 205 G CA 0.989 46.105 45.100 0.027 0.000 0.994 205 G HN 1.850 nan 8.290 nan 0.000 0.575 206 S N 1.522 117.255 115.700 0.055 0.000 2.498 206 S HA 0.626 5.159 4.470 0.106 0.000 0.317 206 S C 0.345 175.015 174.600 0.118 0.000 1.090 206 S CA 0.498 58.744 58.200 0.077 0.000 1.089 206 S CB 0.871 64.135 63.200 0.107 0.000 0.997 206 S HN 1.386 nan 8.310 nan 0.000 0.470 207 N N 2.310 121.037 118.700 0.045 0.000 2.110 207 N HA 0.155 4.959 4.740 0.106 0.000 0.230 207 N C -0.371 175.014 175.510 -0.208 0.000 1.353 207 N CA -0.551 52.508 53.050 0.015 0.000 0.807 207 N CB 0.210 38.717 38.487 0.034 0.000 1.244 207 N HN 0.686 nan 8.380 nan 0.000 0.504 208 E N -0.357 119.663 120.200 -0.301 0.000 2.428 208 E HA 0.774 5.188 4.350 0.106 0.000 0.259 208 E C -0.095 176.179 176.600 -0.543 0.000 0.930 208 E CA -1.147 55.027 56.400 -0.376 0.000 0.823 208 E CB 1.587 31.180 29.700 -0.177 0.000 1.403 208 E HN 0.190 nan 8.360 nan 0.000 0.415 209 G N -0.459 108.130 108.800 -0.351 0.000 2.629 209 G HA2 0.037 4.060 3.960 0.106 0.000 0.686 209 G HA3 0.037 4.060 3.960 0.106 0.000 0.686 209 G C -1.616 173.183 174.900 -0.169 0.000 1.232 209 G CA -0.436 44.529 45.100 -0.224 0.000 0.803 209 G HN 0.621 nan 8.290 nan 0.000 0.638 210 L N 1.236 122.434 121.223 -0.042 0.000 2.295 210 L HA 0.785 5.189 4.340 0.106 0.000 0.281 210 L C 0.483 177.383 176.870 0.050 0.000 1.018 210 L CA -0.113 54.730 54.840 0.005 0.000 0.841 210 L CB 1.800 43.841 42.059 -0.030 0.000 1.218 210 L HN 0.910 nan 8.230 nan 0.000 0.424 211 T N 1.848 116.471 114.554 0.114 0.000 2.859 211 T HA 0.435 4.848 4.350 0.106 0.000 0.281 211 T C 0.723 175.449 174.700 0.043 0.000 1.005 211 T CA -0.185 61.977 62.100 0.104 0.000 1.025 211 T CB 1.250 70.227 68.868 0.182 0.000 0.977 211 T HN 0.727 nan 8.240 nan 0.000 0.458 212 T N 2.186 116.752 114.554 0.020 0.000 3.054 212 T HA 0.220 4.633 4.350 0.106 0.000 0.255 212 T C 0.730 175.427 174.700 -0.005 0.000 1.035 212 T CA -0.115 61.986 62.100 0.001 0.000 0.941 212 T CB 0.036 68.901 68.868 -0.006 0.000 1.026 212 T HN 0.789 nan 8.240 nan 0.000 0.533 213 T N -0.542 114.011 114.554 -0.003 0.000 2.916 213 T HA 0.569 4.982 4.350 0.106 0.000 0.292 213 T C -1.377 173.302 174.700 -0.035 0.000 1.064 213 T CA -0.976 61.114 62.100 -0.016 0.000 1.011 213 T CB 1.582 70.443 68.868 -0.011 0.000 1.152 213 T HN -0.240 nan 8.240 nan 0.000 0.510 214 D N 1.041 121.412 120.400 -0.048 0.000 2.424 214 D HA 0.464 5.167 4.640 0.106 0.000 0.244 214 D C -0.281 175.963 176.300 -0.093 0.000 1.134 214 D CA 0.311 54.266 54.000 -0.076 0.000 0.881 214 D CB 0.731 41.494 40.800 -0.063 0.000 1.191 214 D HN 0.422 nan 8.370 nan 0.000 0.445 215 K N 0.422 120.726 120.400 -0.160 0.000 2.375 215 K HA 0.669 5.052 4.320 0.106 0.000 0.249 215 K C -1.477 175.011 176.600 -0.186 0.000 0.942 215 K CA -0.892 55.282 56.287 -0.190 0.000 0.806 215 K CB 2.459 34.760 32.500 -0.331 0.000 1.227 215 K HN 0.144 nan 8.250 nan 0.000 0.430 216 V N 4.832 124.674 119.914 -0.120 0.000 2.540 216 V HA 0.549 4.732 4.120 0.106 0.000 0.302 216 V C -1.432 174.628 176.094 -0.056 0.000 1.035 216 V CA -0.767 61.482 62.300 -0.086 0.000 0.873 216 V CB 1.438 33.228 31.823 -0.054 0.000 0.992 216 V HN 0.587 nan 8.190 nan 0.000 0.428 217 I N 5.769 126.312 120.570 -0.045 0.000 2.405 217 I HA 0.430 4.664 4.170 0.106 0.000 0.280 217 I C 0.018 176.135 176.117 -0.001 0.000 1.027 217 I CA -0.523 60.775 61.300 -0.005 0.000 1.161 217 I CB 0.768 38.779 38.000 0.019 0.000 1.300 217 I HN 0.584 nan 8.210 nan 0.000 0.463 218 N N 5.861 124.562 118.700 0.003 0.000 2.525 218 N HA 0.206 5.009 4.740 0.106 0.000 0.271 218 N C 0.255 175.770 175.510 0.008 0.000 1.194 218 N CA 0.009 53.060 53.050 0.002 0.000 0.964 218 N CB 0.279 38.767 38.487 0.002 0.000 1.126 218 N HN 0.360 nan 8.380 nan 0.000 0.452 219 N N -0.285 118.419 118.700 0.006 0.000 2.727 219 N HA -0.200 4.603 4.740 0.106 0.000 0.251 219 N C -1.528 173.990 175.510 0.012 0.000 1.040 219 N CA 0.498 53.553 53.050 0.008 0.000 0.712 219 N CB -1.284 37.208 38.487 0.008 0.000 0.912 219 N HN 0.387 nan 8.380 nan 0.000 0.545 220 c N 0.291 118.898 118.600 0.012 0.000 2.888 220 c HA 0.475 5.109 4.570 0.106 0.000 0.308 220 c C 0.094 174.192 174.090 0.014 0.000 1.213 220 c CA -0.968 55.372 56.329 0.017 0.000 1.461 220 c CB 1.986 44.511 42.510 0.025 0.000 1.934 220 c HN 0.390 nan 8.230 nan 0.000 0.474 221 K N 2.546 122.956 120.400 0.017 0.000 2.118 221 K HA 0.403 4.787 4.320 0.106 0.000 0.267 221 K C 0.715 177.326 176.600 0.019 0.000 0.991 221 K CA -0.351 55.946 56.287 0.015 0.000 0.916 221 K CB 1.624 34.133 32.500 0.016 0.000 1.041 221 K HN 0.559 nan 8.250 nan 0.000 0.455 222 V N 3.185 123.108 119.914 0.014 0.000 2.490 222 V HA -0.226 3.957 4.120 0.106 0.000 0.250 222 V C 0.645 176.754 176.094 0.025 0.000 1.061 222 V CA 2.311 64.620 62.300 0.014 0.000 1.064 222 V CB -0.328 31.498 31.823 0.005 0.000 0.670 222 V HN 0.837 nan 8.190 nan 0.000 0.461 223 D N -1.054 119.362 120.400 0.027 0.000 2.224 223 D HA -0.138 4.566 4.640 0.106 0.000 0.205 223 D C 2.140 178.466 176.300 0.043 0.000 0.965 223 D CA 0.755 54.775 54.000 0.034 0.000 0.852 223 D CB -0.062 40.754 40.800 0.027 0.000 0.947 223 D HN 0.518 nan 8.370 nan 0.000 0.494 224 Q N -0.527 119.297 119.800 0.041 0.000 2.472 224 Q HA 0.076 4.480 4.340 0.106 0.000 0.208 224 Q C -0.116 175.924 176.000 0.066 0.000 0.958 224 Q CA 0.234 56.065 55.803 0.046 0.000 0.932 224 Q CB 0.390 29.150 28.738 0.037 0.000 1.007 224 Q HN 0.301 nan 8.270 nan 0.000 0.508 225 c N 0.123 118.769 118.600 0.077 0.000 2.470 225 c HA 0.462 5.096 4.570 0.106 0.000 0.341 225 c C -0.114 174.066 174.090 0.151 0.000 1.190 225 c CA -0.843 55.552 56.329 0.110 0.000 1.904 225 c CB 1.300 43.863 42.510 0.088 0.000 2.354 225 c HN 0.363 nan 8.230 nan 0.000 0.509 226 H N 0.594 119.705 119.070 0.068 0.000 2.782 226 H HA 0.646 5.265 4.556 0.106 0.000 0.347 226 H C -1.174 174.208 175.328 0.089 0.000 1.038 226 H CA -0.017 56.068 56.048 0.062 0.000 1.255 226 H CB 1.689 31.479 29.762 0.046 0.000 1.623 226 H HN 0.867 nan 8.280 nan 0.000 0.525 227 A N 3.415 126.017 122.820 -0.363 0.000 2.371 227 A HA 0.816 5.200 4.320 0.106 0.000 0.311 227 A C -1.303 176.113 177.584 -0.279 0.000 1.068 227 A CA -0.081 51.844 52.037 -0.186 0.000 0.744 227 A CB 1.446 20.401 19.000 -0.074 0.000 1.239 227 A HN 0.800 nan 8.150 nan 0.000 0.435 228 A N 1.397 124.163 122.820 -0.090 0.000 2.488 228 A HA 0.675 5.058 4.320 0.106 0.000 0.298 228 A C -0.939 176.677 177.584 0.054 0.000 1.044 228 A CA -0.434 51.593 52.037 -0.017 0.000 0.693 228 A CB 1.228 20.251 19.000 0.039 0.000 1.272 228 A HN 1.261 nan 8.150 nan 0.000 0.402 229 V N 1.771 121.743 119.914 0.096 0.000 2.509 229 V HA 0.597 4.781 4.120 0.106 0.000 0.284 229 V C 0.910 177.076 176.094 0.121 0.000 1.047 229 V CA 0.151 62.520 62.300 0.116 0.000 0.952 229 V CB 1.567 33.506 31.823 0.193 0.000 0.988 229 V HN 1.055 nan 8.190 nan 0.000 0.469 230 T N 1.321 115.931 114.554 0.094 0.000 2.744 230 T HA 0.404 4.817 4.350 0.106 0.000 0.291 230 T C -0.223 174.571 174.700 0.157 0.000 0.957 230 T CA -0.792 61.379 62.100 0.118 0.000 1.002 230 T CB 0.133 69.007 68.868 0.010 0.000 0.919 230 T HN 0.699 nan 8.240 nan 0.000 0.468 231 N N 3.149 121.988 118.700 0.231 0.000 3.091 231 N HA 0.278 5.081 4.740 0.106 0.000 0.255 231 N C -0.507 175.155 175.510 0.253 0.000 1.204 231 N CA -0.745 52.420 53.050 0.192 0.000 0.990 231 N CB 0.389 38.940 38.487 0.107 0.000 1.260 231 N HN 0.593 nan 8.380 nan 0.000 0.502 232 H N -0.052 119.035 119.070 0.028 0.000 2.517 232 H HA 0.220 4.839 4.556 0.106 0.000 0.282 232 H C 0.846 176.175 175.328 0.001 0.000 1.023 232 H CA 0.202 56.263 56.048 0.022 0.000 1.169 232 H CB 0.515 30.286 29.762 0.015 0.000 1.454 232 H HN 0.342 nan 8.280 nan 0.000 0.556 233 K N -0.180 120.281 120.400 0.103 0.000 2.334 233 K HA 0.143 4.526 4.320 0.106 0.000 0.195 233 K C 0.291 176.880 176.600 -0.019 0.000 1.045 233 K CA 0.516 56.819 56.287 0.027 0.000 1.004 233 K CB 0.738 33.253 32.500 0.025 0.000 0.837 233 K HN 0.097 nan 8.250 nan 0.000 0.510 234 K N -0.808 119.604 120.400 0.020 0.000 2.349 234 K HA 0.278 4.661 4.320 0.106 0.000 0.243 234 K C -1.229 175.456 176.600 0.143 0.000 1.058 234 K CA -0.915 55.390 56.287 0.030 0.000 0.871 234 K CB 1.354 33.888 32.500 0.058 0.000 1.337 234 K HN -0.184 nan 8.250 nan 0.000 0.469 235 W N 1.485 122.784 121.300 -0.002 0.000 2.578 235 W HA 0.448 5.172 4.660 0.106 0.000 0.346 235 W C -0.415 176.086 176.519 -0.029 0.000 1.075 235 W CA -0.366 56.967 57.345 -0.020 0.000 1.233 235 W CB 1.677 31.125 29.460 -0.021 0.000 1.358 235 W HN 0.473 nan 8.180 nan 0.000 0.574 236 Q N 1.704 121.541 119.800 0.062 0.000 2.377 236 Q HA 0.171 4.575 4.340 0.106 0.000 0.279 236 Q C -1.276 174.500 176.000 -0.374 0.000 1.049 236 Q CA -0.944 54.781 55.803 -0.130 0.000 0.825 236 Q CB 2.405 31.011 28.738 -0.221 0.000 1.401 236 Q HN 0.362 nan 8.270 nan 0.000 0.404 237 Y N 2.757 122.782 120.300 -0.458 0.000 2.712 237 Y HA -0.010 4.603 4.550 0.106 0.000 0.333 237 Y C 0.205 175.722 175.900 -0.639 0.000 1.225 237 Y CA 0.464 58.272 58.100 -0.487 0.000 1.499 237 Y CB 0.505 38.730 38.460 -0.392 0.000 1.288 237 Y HN 0.658 nan 8.280 nan 0.000 0.575 238 N N 4.475 122.388 118.700 -1.311 0.000 2.814 238 N HA -0.066 4.738 4.740 0.106 0.000 0.304 238 N C -0.968 173.862 175.510 -1.133 0.000 1.211 238 N CA 0.321 52.695 53.050 -1.127 0.000 1.158 238 N CB -0.472 37.616 38.487 -0.665 0.000 1.458 238 N HN 0.546 nan 8.380 nan 0.000 0.519 239 S N 2.449 117.670 115.700 -0.799 0.000 2.513 239 S HA 0.348 4.882 4.470 0.106 0.000 0.276 239 S C -1.394 173.134 174.600 -0.121 0.000 1.254 239 S CA -1.379 56.618 58.200 -0.339 0.000 1.053 239 S CB 0.920 64.082 63.200 -0.063 0.000 0.958 239 S HN 0.396 nan 8.310 nan 0.000 0.491 240 P HA 0.087 nan 4.420 nan 0.000 0.245 240 P C 0.682 178.019 177.300 0.062 0.000 1.212 240 P CA 0.473 63.583 63.100 0.016 0.000 0.774 240 P CB 0.016 31.738 31.700 0.037 0.000 0.999 241 L N -1.337 119.951 121.223 0.109 0.000 2.592 241 L HA 0.161 4.564 4.340 0.106 0.000 0.227 241 L C 0.524 177.486 176.870 0.153 0.000 1.127 241 L CA 0.063 55.002 54.840 0.165 0.000 0.884 241 L CB 0.186 42.388 42.059 0.239 0.000 1.065 241 L HN -0.265 nan 8.230 nan 0.000 0.457 242 V N 0.293 120.260 119.914 0.089 0.000 2.604 242 V HA 0.412 4.596 4.120 0.106 0.000 0.305 242 V C -2.102 174.008 176.094 0.027 0.000 1.043 242 V CA -1.592 60.744 62.300 0.061 0.000 0.888 242 V CB 1.838 33.657 31.823 -0.007 0.000 0.995 242 V HN -0.044 nan 8.190 nan 0.000 0.429 243 P HA 0.275 nan 4.420 nan 0.000 0.274 243 P C -0.467 176.814 177.300 -0.032 0.000 1.237 243 P CA -0.557 62.542 63.100 -0.001 0.000 0.793 243 P CB 1.081 32.785 31.700 0.007 0.000 0.977 244 R N 1.513 121.967 120.500 -0.077 0.000 2.615 244 R HA 0.116 4.520 4.340 0.106 0.000 0.270 244 R C 0.697 176.906 176.300 -0.152 0.000 1.081 244 R CA -0.484 55.509 56.100 -0.178 0.000 1.154 244 R CB 0.233 30.424 30.300 -0.182 0.000 1.063 244 R HN 0.497 nan 8.270 nan 0.000 0.519 245 N N 1.485 120.055 118.700 -0.216 0.000 2.452 245 N HA -0.016 4.788 4.740 0.106 0.000 0.266 245 N C 0.270 175.720 175.510 -0.100 0.000 1.175 245 N CA 0.270 53.238 53.050 -0.136 0.000 0.945 245 N CB 1.528 39.912 38.487 -0.172 0.000 1.063 245 N HN 0.667 nan 8.380 nan 0.000 0.472 246 A N 3.996 126.787 122.820 -0.048 0.000 1.930 246 A HA -0.094 4.289 4.320 0.106 0.000 0.217 246 A C 1.301 178.872 177.584 -0.021 0.000 1.175 246 A CA 1.213 53.231 52.037 -0.032 0.000 0.627 246 A CB -0.089 18.903 19.000 -0.013 0.000 0.815 246 A HN 0.691 nan 8.150 nan 0.000 0.443 247 E N -0.926 119.275 120.200 0.002 0.000 2.311 247 E HA 0.442 4.856 4.350 0.106 0.000 0.198 247 E C -0.526 176.080 176.600 0.010 0.000 1.115 247 E CA 0.036 56.451 56.400 0.025 0.000 1.140 247 E CB -0.037 29.711 29.700 0.081 0.000 1.204 247 E HN 0.552 nan 8.360 nan 0.000 0.446 248 L N -2.189 119.015 121.223 -0.032 0.000 2.549 248 L HA 0.671 5.074 4.340 0.106 0.000 0.259 248 L C 0.422 177.254 176.870 -0.064 0.000 0.934 248 L CA -0.721 54.088 54.840 -0.052 0.000 0.865 248 L CB 1.330 43.331 42.059 -0.098 0.000 1.352 248 L HN 0.114 nan 8.230 nan 0.000 0.410 249 G N 1.168 109.938 108.800 -0.050 0.000 3.107 249 G HA2 0.005 4.029 3.960 0.106 0.000 0.155 249 G HA3 0.005 4.029 3.960 0.106 0.000 0.155 249 G C -0.102 174.757 174.900 -0.070 0.000 1.875 249 G CA 0.284 45.354 45.100 -0.051 0.000 1.004 249 G HN 0.697 nan 8.290 nan 0.000 0.480 250 D N 0.761 121.129 120.400 -0.053 0.000 2.889 250 D HA 0.147 4.850 4.640 0.106 0.000 0.243 250 D C 0.215 176.488 176.300 -0.045 0.000 1.270 250 D CA -0.178 53.787 54.000 -0.057 0.000 0.838 250 D CB -0.182 40.593 40.800 -0.042 0.000 1.040 250 D HN 0.124 nan 8.370 nan 0.000 0.480 251 R N 1.403 121.876 120.500 -0.046 0.000 2.296 251 R HA 0.190 4.593 4.340 0.106 0.000 0.323 251 R C 0.412 176.712 176.300 0.000 0.000 1.067 251 R CA 0.210 56.304 56.100 -0.010 0.000 0.946 251 R CB 0.667 30.970 30.300 0.005 0.000 0.991 251 R HN 0.103 nan 8.270 nan 0.000 0.448 252 K N 0.632 121.037 120.400 0.007 0.000 2.482 252 K HA 0.680 5.064 4.320 0.106 0.000 0.257 252 K C -0.526 176.034 176.600 -0.066 0.000 0.969 252 K CA -1.144 55.126 56.287 -0.029 0.000 0.842 252 K CB 2.207 34.677 32.500 -0.050 0.000 1.359 252 K HN 0.495 nan 8.250 nan 0.000 0.441 253 G N 0.731 109.369 108.800 -0.271 0.000 2.685 253 G HA2 0.669 4.693 3.960 0.106 0.000 0.298 253 G HA3 0.669 4.693 3.960 0.106 0.000 0.298 253 G C -1.609 173.000 174.900 -0.484 0.000 1.277 253 G CA -1.035 43.803 45.100 -0.437 0.000 0.986 253 G HN 0.705 nan 8.290 nan 0.000 0.487 254 K N -1.093 119.075 120.400 -0.388 0.000 2.498 254 K HA 0.700 5.083 4.320 0.106 0.000 0.254 254 K C -1.175 175.297 176.600 -0.212 0.000 0.933 254 K CA -0.882 55.242 56.287 -0.271 0.000 0.806 254 K CB 2.367 34.764 32.500 -0.172 0.000 1.301 254 K HN 0.738 nan 8.250 nan 0.000 0.432 255 I N -1.862 118.612 120.570 -0.161 0.000 2.647 255 I HA 0.459 4.693 4.170 0.106 0.000 0.295 255 I C -0.659 175.438 176.117 -0.035 0.000 1.078 255 I CA -1.046 60.212 61.300 -0.070 0.000 1.048 255 I CB 1.866 39.860 38.000 -0.011 0.000 1.239 255 I HN 0.566 nan 8.210 nan 0.000 0.421 256 H N 5.210 124.317 119.070 0.061 0.000 2.707 256 H HA 0.511 5.130 4.556 0.106 0.000 0.359 256 H C -0.285 175.064 175.328 0.034 0.000 1.113 256 H CA 0.177 56.249 56.048 0.040 0.000 1.422 256 H CB 1.513 31.301 29.762 0.042 0.000 1.443 256 H HN 0.711 nan 8.280 nan 0.000 0.591 257 I N 1.164 121.813 120.570 0.132 0.000 2.603 257 I HA 0.538 4.771 4.170 0.106 0.000 0.300 257 I C -2.603 173.394 176.117 -0.201 0.000 1.017 257 I CA -2.413 58.875 61.300 -0.019 0.000 1.098 257 I CB 2.335 40.270 38.000 -0.109 0.000 1.279 257 I HN 0.276 nan 8.210 nan 0.000 0.437 258 P HA 0.323 nan 4.420 nan 0.000 0.277 258 P C -0.761 176.183 177.300 -0.594 0.000 1.271 258 P CA -0.033 62.709 63.100 -0.596 0.000 0.795 258 P CB 0.223 31.339 31.700 -0.973 0.000 1.101 259 F N -4.420 115.476 119.950 -0.089 0.000 2.905 259 F HA -0.141 4.450 4.527 0.107 0.000 0.291 259 F C -2.159 173.646 175.800 0.008 0.000 1.002 259 F CA -0.525 57.448 58.000 -0.044 0.000 0.978 259 F CB -3.183 35.779 39.000 -0.063 0.000 1.036 259 F HN 0.208 nan 8.300 nan 0.000 0.820 260 P HA 0.351 nan 4.420 nan 0.000 0.276 260 P C 0.025 177.435 177.300 0.182 0.000 1.244 260 P CA -0.595 62.583 63.100 0.130 0.000 0.801 260 P CB 1.100 32.818 31.700 0.030 0.000 1.006 261 L N 1.402 122.713 121.223 0.146 0.000 2.380 261 L HA 0.551 4.954 4.340 0.106 0.000 0.273 261 L C -0.248 176.589 176.870 -0.056 0.000 1.138 261 L CA 0.324 55.125 54.840 -0.065 0.000 0.832 261 L CB -0.380 41.591 42.059 -0.146 0.000 1.124 261 L HN 0.543 nan 8.230 nan 0.000 0.454 262 A N 3.332 126.099 122.820 -0.090 0.000 2.594 262 A HA 0.598 4.982 4.320 0.106 0.000 0.295 262 A C -1.340 176.205 177.584 -0.066 0.000 1.071 262 A CA -0.920 51.084 52.037 -0.055 0.000 0.685 262 A CB 1.016 20.000 19.000 -0.027 0.000 1.285 262 A HN 0.788 nan 8.150 nan 0.000 0.405 263 N N 0.316 118.988 118.700 -0.046 0.000 2.497 263 N HA 0.465 5.269 4.740 0.106 0.000 0.271 263 N C 0.139 175.631 175.510 -0.030 0.000 1.142 263 N CA 0.014 53.040 53.050 -0.040 0.000 0.965 263 N CB 1.411 39.880 38.487 -0.030 0.000 1.077 263 N HN 0.970 nan 8.380 nan 0.000 0.462 264 V N -1.386 118.511 119.914 -0.029 0.000 3.119 264 V HA 0.745 4.928 4.120 0.106 0.000 0.309 264 V C -0.350 175.737 176.094 -0.012 0.000 1.304 264 V CA -0.923 61.365 62.300 -0.019 0.000 1.057 264 V CB 1.471 33.283 31.823 -0.018 0.000 1.150 264 V HN 0.675 nan 8.190 nan 0.000 0.474 265 T N -0.130 114.421 114.554 -0.006 0.000 2.824 265 T HA 0.587 5.000 4.350 0.106 0.000 0.282 265 T C -0.731 173.973 174.700 0.006 0.000 0.993 265 T CA -0.189 61.912 62.100 0.000 0.000 0.967 265 T CB 1.037 69.905 68.868 0.001 0.000 0.960 265 T HN 0.897 nan 8.240 nan 0.000 0.441 266 c N 3.700 122.310 118.600 0.017 0.000 2.281 266 c HA 0.510 5.143 4.570 0.106 0.000 0.325 266 c C 0.552 174.663 174.090 0.035 0.000 1.282 266 c CA -1.096 55.255 56.329 0.036 0.000 1.640 266 c CB -0.007 42.536 42.510 0.056 0.000 2.288 266 c HN 0.727 nan 8.230 nan 0.000 0.507 267 R N 2.531 123.045 120.500 0.023 0.000 2.267 267 R HA 0.455 4.858 4.340 0.106 0.000 0.319 267 R C -0.347 175.913 176.300 -0.067 0.000 1.067 267 R CA -0.017 56.071 56.100 -0.021 0.000 0.936 267 R CB 0.753 31.026 30.300 -0.045 0.000 1.006 267 R HN 0.701 nan 8.270 nan 0.000 0.452 268 V N 1.109 120.955 119.914 -0.114 0.000 2.604 268 V HA 0.636 4.819 4.120 0.106 0.000 0.305 268 V C -2.355 173.561 176.094 -0.298 0.000 1.043 268 V CA -2.657 59.485 62.300 -0.263 0.000 0.888 268 V CB 2.088 33.885 31.823 -0.043 0.000 0.995 268 V HN 0.549 nan 8.190 nan 0.000 0.429 269 P HA 0.435 nan 4.420 nan 0.000 0.279 269 P C -1.128 176.105 177.300 -0.112 0.000 1.252 269 P CA -0.492 62.459 63.100 -0.248 0.000 0.811 269 P CB 1.053 32.580 31.700 -0.288 0.000 1.035 270 K N 0.994 121.368 120.400 -0.043 0.000 2.265 270 K HA 0.563 4.947 4.320 0.106 0.000 0.267 270 K C 0.046 176.658 176.600 0.020 0.000 0.994 270 K CA -0.697 55.581 56.287 -0.015 0.000 0.860 270 K CB 1.488 33.992 32.500 0.008 0.000 1.099 270 K HN 0.494 nan 8.250 nan 0.000 0.448 271 A N 3.599 126.397 122.820 -0.036 0.000 2.498 271 A HA 0.031 4.415 4.320 0.106 0.000 0.239 271 A C 0.274 177.971 177.584 0.188 0.000 1.068 271 A CA -0.243 51.782 52.037 -0.020 0.000 0.766 271 A CB 0.089 18.857 19.000 -0.385 0.000 1.003 271 A HN 0.895 nan 8.150 nan 0.000 0.497 272 R N 3.160 123.806 120.500 0.244 0.000 2.585 272 R HA 0.016 4.420 4.340 0.106 0.000 0.275 272 R C -0.928 175.590 176.300 0.363 0.000 1.018 272 R CA -0.328 55.924 56.100 0.253 0.000 1.072 272 R CB 0.009 30.414 30.300 0.175 0.000 0.953 272 R HN 0.644 nan 8.270 nan 0.000 0.419 273 N N 5.040 123.900 118.700 0.266 0.000 2.411 273 N HA 0.059 4.862 4.740 0.106 0.000 0.265 273 N C -1.878 173.671 175.510 0.064 0.000 1.266 273 N CA -0.504 52.673 53.050 0.212 0.000 0.889 273 N CB 0.285 38.850 38.487 0.131 0.000 1.069 273 N HN 0.564 nan 8.380 nan 0.000 0.476 274 P HA 0.089 nan 4.420 nan 0.000 0.274 274 P C -0.486 176.729 177.300 -0.142 0.000 1.237 274 P CA -0.258 62.755 63.100 -0.145 0.000 0.793 274 P CB 0.434 31.910 31.700 -0.374 0.000 0.977 275 T N 1.035 115.529 114.554 -0.100 0.000 2.751 275 T HA 0.137 4.551 4.350 0.106 0.000 0.290 275 T C 0.285 174.870 174.700 -0.190 0.000 0.919 275 T CA -0.101 61.930 62.100 -0.116 0.000 1.136 275 T CB -0.033 68.793 68.868 -0.071 0.000 0.875 275 T HN 0.222 nan 8.240 nan 0.000 0.532 276 V N 5.795 125.561 119.914 -0.246 0.000 2.407 276 V HA 0.625 4.808 4.120 0.106 0.000 0.278 276 V C 0.193 175.965 176.094 -0.536 0.000 1.037 276 V CA -0.340 61.725 62.300 -0.390 0.000 0.900 276 V CB 1.249 32.847 31.823 -0.375 0.000 0.983 276 V HN 1.086 nan 8.190 nan 0.000 0.459 277 T N 3.879 118.091 114.554 -0.570 0.000 2.861 277 T HA 0.674 5.088 4.350 0.106 0.000 0.287 277 T C -0.996 173.379 174.700 -0.541 0.000 1.003 277 T CA -0.529 61.267 62.100 -0.505 0.000 0.977 277 T CB 1.193 69.909 68.868 -0.254 0.000 0.996 277 T HN 0.465 nan 8.240 nan 0.000 0.448 278 Y N 0.704 120.954 120.300 -0.084 0.000 2.496 278 Y HA 0.778 5.393 4.550 0.109 0.000 0.331 278 Y C 0.982 176.841 175.900 -0.068 0.000 1.140 278 Y CA -0.786 57.261 58.100 -0.087 0.000 1.166 278 Y CB 2.189 40.619 38.460 -0.050 0.000 1.249 278 Y HN 1.153 nan 8.280 nan 0.000 0.479 279 G N 0.545 109.406 108.800 0.102 0.000 2.788 279 G HA2 0.284 4.307 3.960 0.106 0.000 0.293 279 G HA3 0.284 4.307 3.960 0.106 0.000 0.293 279 G C -1.681 173.235 174.900 0.027 0.000 1.392 279 G CA -1.138 43.984 45.100 0.037 0.000 0.810 279 G HN 0.347 nan 8.290 nan 0.000 0.508 280 K N 1.514 121.920 120.400 0.010 0.000 2.361 280 K HA -0.007 4.377 4.320 0.106 0.000 0.283 280 K C 0.239 176.838 176.600 -0.001 0.000 1.078 280 K CA 0.164 56.455 56.287 0.006 0.000 1.041 280 K CB -0.399 32.103 32.500 0.003 0.000 0.932 280 K HN 0.577 nan 8.250 nan 0.000 0.462 281 N N 2.286 120.988 118.700 0.004 0.000 2.714 281 N HA -0.260 4.543 4.740 0.106 0.000 0.250 281 N C -0.687 174.811 175.510 -0.021 0.000 1.117 281 N CA 1.331 54.381 53.050 -0.000 0.000 0.719 281 N CB -0.753 37.737 38.487 0.004 0.000 1.081 281 N HN 0.830 nan 8.380 nan 0.000 0.557 282 Q N -2.430 117.353 119.800 -0.029 0.000 2.418 282 Q HA 0.732 5.135 4.340 0.106 0.000 0.282 282 Q C -1.457 174.494 176.000 -0.081 0.000 1.044 282 Q CA -0.909 54.853 55.803 -0.068 0.000 0.813 282 Q CB 2.367 31.062 28.738 -0.071 0.000 1.428 282 Q HN -0.038 nan 8.270 nan 0.000 0.402 283 V N 2.668 122.479 119.914 -0.172 0.000 2.540 283 V HA 0.638 4.822 4.120 0.106 0.000 0.302 283 V C -1.520 174.407 176.094 -0.278 0.000 1.035 283 V CA -0.781 61.367 62.300 -0.254 0.000 0.873 283 V CB 1.672 33.179 31.823 -0.526 0.000 0.992 283 V HN 0.769 nan 8.190 nan 0.000 0.428 284 I N 7.296 127.698 120.570 -0.281 0.000 2.389 284 I HA 0.536 4.769 4.170 0.106 0.000 0.288 284 I C -0.080 175.863 176.117 -0.289 0.000 0.999 284 I CA -0.060 61.089 61.300 -0.252 0.000 1.129 284 I CB 1.783 39.669 38.000 -0.190 0.000 1.288 284 I HN 0.455 nan 8.210 nan 0.000 0.444 285 M N 6.662 126.098 119.600 -0.274 0.000 2.253 285 M HA 0.429 4.973 4.480 0.106 0.000 0.314 285 M C -1.110 175.037 176.300 -0.255 0.000 1.019 285 M CA -0.735 54.393 55.300 -0.286 0.000 0.932 285 M CB 2.205 34.610 32.600 -0.324 0.000 1.606 285 M HN 0.332 nan 8.290 nan 0.000 0.430 286 L N 5.266 126.365 121.223 -0.207 0.000 2.288 286 L HA 0.456 4.860 4.340 0.106 0.000 0.283 286 L C -1.050 175.715 176.870 -0.174 0.000 1.072 286 L CA 0.024 54.772 54.840 -0.153 0.000 0.862 286 L CB 0.267 42.328 42.059 0.002 0.000 1.245 286 L HN 0.597 nan 8.230 nan 0.000 0.432 287 L N 5.023 126.042 121.223 -0.341 0.000 2.319 287 L HA 0.237 4.640 4.340 0.106 0.000 0.280 287 L C -0.877 175.816 176.870 -0.295 0.000 1.099 287 L CA -0.119 54.486 54.840 -0.392 0.000 0.828 287 L CB 0.244 41.949 42.059 -0.589 0.000 1.150 287 L HN 0.463 nan 8.230 nan 0.000 0.442 288 Y N 3.815 124.126 120.300 0.017 0.000 2.837 288 Y HA 0.309 4.953 4.550 0.157 0.000 0.356 288 Y C -2.007 174.009 175.900 0.194 0.000 1.035 288 Y CA -2.144 56.014 58.100 0.097 0.000 1.165 288 Y CB 0.601 39.095 38.460 0.057 0.000 1.147 288 Y HN 0.427 nan 8.280 nan 0.000 0.628 289 P HA 0.200 nan 4.420 nan 0.000 0.284 289 P C -0.103 177.261 177.300 0.105 0.000 1.253 289 P CA -0.267 62.963 63.100 0.215 0.000 0.800 289 P CB 1.853 33.680 31.700 0.212 0.000 0.961 290 D N 0.074 120.464 120.400 -0.017 0.000 2.333 290 D HA 0.009 4.712 4.640 0.106 0.000 0.208 290 D C 0.684 177.078 176.300 0.157 0.000 0.984 290 D CA 1.009 55.059 54.000 0.083 0.000 0.873 290 D CB 0.275 41.163 40.800 0.147 0.000 0.935 290 D HN 0.637 nan 8.370 nan 0.000 0.521 291 H N -1.981 117.182 119.070 0.157 0.000 2.981 291 H HA 0.337 4.960 4.556 0.111 0.000 0.327 291 H C -3.191 172.209 175.328 0.120 0.000 1.342 291 H CA -2.012 54.127 56.048 0.152 0.000 1.123 291 H CB 0.254 30.125 29.762 0.183 0.000 1.851 291 H HN -0.365 nan 8.280 nan 0.000 0.531 292 P HA 0.078 nan 4.420 nan 0.000 0.260 292 P C -0.559 176.982 177.300 0.401 0.000 1.185 292 P CA 0.594 63.836 63.100 0.237 0.000 0.763 292 P CB 0.292 32.040 31.700 0.080 0.000 0.776 293 T N 4.246 118.955 114.554 0.257 0.000 2.841 293 T HA 0.332 4.746 4.350 0.106 0.000 0.285 293 T C -0.394 174.147 174.700 -0.266 0.000 0.991 293 T CA -0.568 61.464 62.100 -0.114 0.000 0.966 293 T CB 0.816 69.248 68.868 -0.727 0.000 0.962 293 T HN 0.100 nan 8.240 nan 0.000 0.438 294 L N 4.065 124.862 121.223 -0.711 0.000 2.361 294 L HA 0.529 4.932 4.340 0.106 0.000 0.278 294 L C -0.766 175.879 176.870 -0.375 0.000 1.113 294 L CA -0.479 53.777 54.840 -0.974 0.000 0.849 294 L CB 0.315 41.573 42.059 -1.336 0.000 1.155 294 L HN 0.579 nan 8.230 nan 0.000 0.452 295 L N 5.723 126.862 121.223 -0.141 0.000 2.298 295 L HA 0.663 5.067 4.340 0.106 0.000 0.284 295 L C -0.429 176.454 176.870 0.022 0.000 1.013 295 L CA 0.201 55.131 54.840 0.149 0.000 0.824 295 L CB 1.353 43.620 42.059 0.346 0.000 1.221 295 L HN 0.776 nan 8.230 nan 0.000 0.418 296 S N 3.713 119.439 115.700 0.044 0.000 2.542 296 S HA 0.868 5.402 4.470 0.106 0.000 0.293 296 S C -1.011 173.635 174.600 0.077 0.000 1.089 296 S CA -0.596 57.548 58.200 -0.093 0.000 0.961 296 S CB 1.622 64.813 63.200 -0.014 0.000 1.062 296 S HN 0.639 nan 8.310 nan 0.000 0.483 297 Y N -0.810 119.409 120.300 -0.135 0.000 2.571 297 Y HA 0.867 5.477 4.550 0.101 0.000 0.341 297 Y C -0.817 175.069 175.900 -0.024 0.000 1.076 297 Y CA -1.327 56.748 58.100 -0.041 0.000 1.029 297 Y CB 1.265 39.705 38.460 -0.032 0.000 1.308 297 Y HN 1.081 nan 8.280 nan 0.000 0.461 298 R N 0.839 121.452 120.500 0.188 0.000 2.680 298 R HA 0.545 4.948 4.340 0.106 0.000 0.269 298 R C -1.851 174.514 176.300 0.109 0.000 1.026 298 R CA -0.999 55.184 56.100 0.139 0.000 0.889 298 R CB 1.332 31.728 30.300 0.161 0.000 1.241 298 R HN 0.612 nan 8.270 nan 0.000 0.463 299 N N 2.136 120.887 118.700 0.085 0.000 2.529 299 N HA 0.183 4.986 4.740 0.106 0.000 0.278 299 N C -0.086 175.448 175.510 0.040 0.000 1.146 299 N CA -0.138 52.944 53.050 0.052 0.000 0.980 299 N CB 1.070 39.590 38.487 0.054 0.000 1.124 299 N HN 0.627 nan 8.380 nan 0.000 0.458 300 M N 1.330 120.942 119.600 0.021 0.000 2.854 300 M HA 0.199 4.743 4.480 0.106 0.000 0.251 300 M C 0.839 177.183 176.300 0.074 0.000 1.301 300 M CA -0.276 55.050 55.300 0.043 0.000 1.059 300 M CB 0.016 32.636 32.600 0.034 0.000 1.419 300 M HN 0.564 nan 8.290 nan 0.000 0.467 301 G N -0.433 108.404 108.800 0.061 0.000 3.262 301 G HA2 0.224 4.247 3.960 0.106 0.000 0.229 301 G HA3 0.224 4.247 3.960 0.106 0.000 0.229 301 G C 0.135 175.063 174.900 0.047 0.000 1.280 301 G CA -0.301 44.834 45.100 0.060 0.000 0.951 301 G HN 0.312 nan 8.290 nan 0.000 0.589 302 E N -0.623 119.602 120.200 0.042 0.000 2.077 302 E HA -0.074 4.340 4.350 0.106 0.000 0.193 302 E C 0.058 176.677 176.600 0.032 0.000 0.989 302 E CA 0.834 57.254 56.400 0.034 0.000 0.800 302 E CB 0.140 29.857 29.700 0.030 0.000 0.746 302 E HN 0.251 nan 8.360 nan 0.000 0.452 303 E N 0.481 120.702 120.200 0.035 0.000 2.070 303 E HA 0.092 4.506 4.350 0.106 0.000 0.261 303 E C -1.852 174.774 176.600 0.043 0.000 0.926 303 E CA -1.807 54.614 56.400 0.035 0.000 0.760 303 E CB 1.575 31.295 29.700 0.032 0.000 1.133 303 E HN 0.269 nan 8.360 nan 0.000 0.420 304 P HA -0.107 nan 4.420 nan 0.000 0.219 304 P C 0.219 177.562 177.300 0.071 0.000 1.150 304 P CA 0.435 63.571 63.100 0.061 0.000 0.814 304 P CB 0.272 32.008 31.700 0.061 0.000 0.787 305 N N -1.141 117.596 118.700 0.062 0.000 2.667 305 N HA -0.254 4.550 4.740 0.106 0.000 0.263 305 N C -0.838 174.685 175.510 0.021 0.000 1.038 305 N CA 0.144 53.222 53.050 0.047 0.000 0.749 305 N CB -2.260 36.251 38.487 0.040 0.000 0.892 305 N HN 0.219 nan 8.380 nan 0.000 0.546 306 Y N 1.574 121.826 120.300 -0.079 0.000 2.632 306 Y HA 0.240 4.856 4.550 0.110 0.000 0.329 306 Y C 0.132 175.898 175.900 -0.224 0.000 1.174 306 Y CA 0.436 58.449 58.100 -0.147 0.000 1.469 306 Y CB 0.501 38.897 38.460 -0.107 0.000 1.242 306 Y HN 0.273 nan 8.280 nan 0.000 0.540 307 Q N 5.900 125.019 119.800 -1.134 0.000 2.372 307 Q HA 0.312 4.716 4.340 0.106 0.000 0.273 307 Q C -1.367 173.870 176.000 -1.273 0.000 1.078 307 Q CA -0.867 54.308 55.803 -1.048 0.000 0.806 307 Q CB 2.462 30.651 28.738 -0.915 0.000 1.332 307 Q HN 0.876 nan 8.270 nan 0.000 0.435 308 E N 0.165 119.927 120.200 -0.730 0.000 2.340 308 E HA 0.674 5.088 4.350 0.106 0.000 0.273 308 E C -1.197 175.279 176.600 -0.207 0.000 0.891 308 E CA -0.876 55.247 56.400 -0.462 0.000 0.757 308 E CB 2.421 31.928 29.700 -0.321 0.000 1.231 308 E HN 0.517 nan 8.360 nan 0.000 0.439 309 E N 1.885 121.997 120.200 -0.147 0.000 2.335 309 E HA 0.273 4.686 4.350 0.106 0.000 0.280 309 E C -1.698 174.879 176.600 -0.037 0.000 0.918 309 E CA -1.004 55.383 56.400 -0.022 0.000 0.765 309 E CB 0.921 30.650 29.700 0.047 0.000 1.218 309 E HN 0.521 nan 8.360 nan 0.000 0.425 310 W N 2.585 123.906 121.300 0.034 0.000 2.358 310 W HA 0.364 5.078 4.660 0.089 0.000 0.307 310 W C -0.414 176.124 176.519 0.032 0.000 1.203 310 W CA -0.497 56.864 57.345 0.027 0.000 1.279 310 W CB 1.431 30.891 29.460 0.000 0.000 1.264 310 W HN 0.281 nan 8.180 nan 0.000 0.474 311 V N 6.636 126.713 119.914 0.272 0.000 2.385 311 V HA 0.061 4.245 4.120 0.106 0.000 0.269 311 V C 0.701 176.877 176.094 0.136 0.000 1.043 311 V CA -0.039 62.392 62.300 0.218 0.000 0.906 311 V CB 0.998 33.041 31.823 0.365 0.000 0.995 311 V HN 0.772 nan 8.190 nan 0.000 0.467 312 M N 3.089 122.649 119.600 -0.067 0.000 2.557 312 M HA 0.207 4.751 4.480 0.106 0.000 0.262 312 M C 0.497 176.578 176.300 -0.364 0.000 1.168 312 M CA 1.086 56.200 55.300 -0.310 0.000 1.194 312 M CB 0.189 32.413 32.600 -0.626 0.000 1.311 312 M HN 0.829 nan 8.290 nan 0.000 0.489 313 H N -1.395 117.730 119.070 0.092 0.000 3.024 313 H HA 0.410 4.954 4.556 -0.021 0.000 0.305 313 H C -0.824 174.501 175.328 -0.004 0.000 1.506 313 H CA -1.261 54.819 56.048 0.053 0.000 1.324 313 H CB 0.301 30.084 29.762 0.035 0.000 1.925 313 H HN -0.182 nan 8.280 nan 0.000 0.661 314 K N 1.133 121.571 120.400 0.065 0.000 2.430 314 K HA 0.096 4.479 4.320 0.106 0.000 0.280 314 K C -0.470 176.041 176.600 -0.149 0.000 1.063 314 K CA 0.486 56.655 56.287 -0.196 0.000 1.071 314 K CB 0.213 32.557 32.500 -0.260 0.000 0.899 314 K HN 0.362 nan 8.250 nan 0.000 0.473 315 K N 2.521 122.795 120.400 -0.211 0.000 2.543 315 K HA 0.111 4.495 4.320 0.106 0.000 0.255 315 K C -1.559 174.926 176.600 -0.191 0.000 0.934 315 K CA -0.560 55.642 56.287 -0.141 0.000 0.810 315 K CB 1.730 34.196 32.500 -0.056 0.000 1.315 315 K HN 0.537 nan 8.250 nan 0.000 0.433 316 E N 3.287 123.395 120.200 -0.153 0.000 2.174 316 E HA 0.288 4.701 4.350 0.106 0.000 0.282 316 E C -1.002 175.513 176.600 -0.142 0.000 0.992 316 E CA -0.848 55.458 56.400 -0.157 0.000 0.803 316 E CB 1.287 30.912 29.700 -0.125 0.000 1.090 316 E HN 0.396 nan 8.360 nan 0.000 0.396 317 V N 1.845 121.655 119.914 -0.175 0.000 2.448 317 V HA 0.523 4.707 4.120 0.106 0.000 0.295 317 V C -0.430 175.544 176.094 -0.201 0.000 1.025 317 V CA -0.883 61.312 62.300 -0.176 0.000 0.859 317 V CB 1.485 33.198 31.823 -0.184 0.000 0.988 317 V HN 0.346 nan 8.190 nan 0.000 0.431 318 V N 6.640 126.446 119.914 -0.181 0.000 2.328 318 V HA 0.490 4.673 4.120 0.106 0.000 0.278 318 V C -0.026 175.936 176.094 -0.220 0.000 1.021 318 V CA -0.302 61.889 62.300 -0.181 0.000 0.838 318 V CB 1.044 32.790 31.823 -0.127 0.000 0.999 318 V HN 0.808 nan 8.190 nan 0.000 0.447 319 L N 3.955 125.016 121.223 -0.269 0.000 2.346 319 L HA 0.537 4.940 4.340 0.106 0.000 0.276 319 L C 0.318 177.062 176.870 -0.210 0.000 1.006 319 L CA -0.394 54.256 54.840 -0.317 0.000 0.817 319 L CB 2.346 44.127 42.059 -0.463 0.000 1.272 319 L HN 0.513 nan 8.230 nan 0.000 0.421 320 T N 2.368 116.833 114.554 -0.149 0.000 2.794 320 T HA 0.257 4.670 4.350 0.106 0.000 0.296 320 T C 0.072 174.730 174.700 -0.069 0.000 0.949 320 T CA -0.335 61.713 62.100 -0.086 0.000 1.101 320 T CB 1.164 70.004 68.868 -0.047 0.000 0.905 320 T HN 0.196 nan 8.240 nan 0.000 0.516 321 V N 7.936 127.817 119.914 -0.055 0.000 2.334 321 V HA 0.285 4.469 4.120 0.106 0.000 0.267 321 V C -1.742 174.353 176.094 0.001 0.000 1.040 321 V CA -1.799 60.482 62.300 -0.031 0.000 0.866 321 V CB 0.462 32.269 31.823 -0.026 0.000 1.019 321 V HN 0.727 nan 8.190 nan 0.000 0.468 322 P HA 0.198 nan 4.420 nan 0.000 0.276 322 P C 1.168 178.507 177.300 0.065 0.000 1.261 322 P CA -0.218 62.902 63.100 0.033 0.000 0.800 322 P CB 0.795 32.515 31.700 0.034 0.000 1.066 323 T N -2.000 112.601 114.554 0.079 0.000 2.778 323 T HA -0.219 4.194 4.350 0.106 0.000 0.269 323 T C 1.412 176.219 174.700 0.178 0.000 1.050 323 T CA 1.462 63.632 62.100 0.116 0.000 1.137 323 T CB -0.906 68.011 68.868 0.082 0.000 0.860 323 T HN 0.558 nan 8.240 nan 0.000 0.468 324 E N 2.230 122.516 120.200 0.144 0.000 2.204 324 E HA 0.230 4.644 4.350 0.106 0.000 0.194 324 E C 1.333 178.064 176.600 0.219 0.000 0.989 324 E CA 0.652 57.157 56.400 0.176 0.000 0.824 324 E CB -0.748 29.018 29.700 0.110 0.000 0.756 324 E HN 0.822 nan 8.360 nan 0.000 0.477 325 G N 0.554 109.390 108.800 0.060 0.000 2.539 325 G HA2 0.104 4.128 3.960 0.106 0.000 0.686 325 G HA3 0.104 4.128 3.960 0.106 0.000 0.686 325 G C -1.800 172.961 174.900 -0.232 0.000 1.258 325 G CA -0.385 44.531 45.100 -0.306 0.000 0.846 325 G HN 0.226 nan 8.290 nan 0.000 0.647 326 L N 0.271 121.314 121.223 -0.301 0.000 2.385 326 L HA 0.820 5.223 4.340 0.106 0.000 0.273 326 L C -0.088 176.724 176.870 -0.096 0.000 0.990 326 L CA -0.648 54.132 54.840 -0.100 0.000 0.821 326 L CB 1.871 43.929 42.059 -0.002 0.000 1.279 326 L HN 0.750 nan 8.230 nan 0.000 0.412 327 E N 4.008 124.197 120.200 -0.019 0.000 2.133 327 E HA 0.567 4.981 4.350 0.106 0.000 0.274 327 E C -1.725 174.952 176.600 0.128 0.000 0.930 327 E CA -0.638 55.762 56.400 0.001 0.000 0.770 327 E CB 1.592 31.281 29.700 -0.019 0.000 1.104 327 E HN 0.491 nan 8.360 nan 0.000 0.403 328 V N 3.682 123.705 119.914 0.181 0.000 2.487 328 V HA 0.355 4.538 4.120 0.106 0.000 0.298 328 V C -0.275 175.893 176.094 0.123 0.000 1.028 328 V CA -0.751 61.704 62.300 0.258 0.000 0.860 328 V CB 1.887 33.959 31.823 0.416 0.000 0.991 328 V HN 0.681 nan 8.190 nan 0.000 0.427 329 T N 4.786 119.401 114.554 0.101 0.000 2.791 329 T HA 0.307 4.720 4.350 0.106 0.000 0.288 329 T C -0.697 174.074 174.700 0.118 0.000 0.999 329 T CA -0.190 61.903 62.100 -0.011 0.000 0.952 329 T CB 0.843 69.697 68.868 -0.022 0.000 0.938 329 T HN 0.798 nan 8.240 nan 0.000 0.444 330 W N 4.729 125.945 121.300 -0.139 0.000 2.322 330 W HA 0.435 5.149 4.660 0.090 0.000 0.321 330 W C 0.586 177.079 176.519 -0.043 0.000 0.991 330 W CA -0.419 56.915 57.345 -0.018 0.000 1.448 330 W CB 0.173 29.737 29.460 0.173 0.000 1.239 330 W HN 1.075 nan 8.180 nan 0.000 0.399 331 G N 4.952 113.510 108.800 -0.403 0.000 2.574 331 G HA2 -0.402 3.622 3.960 0.106 0.000 0.286 331 G HA3 -0.402 3.622 3.960 0.106 0.000 0.286 331 G C 0.707 175.478 174.900 -0.214 0.000 1.212 331 G CA 0.639 45.489 45.100 -0.418 0.000 0.979 331 G HN 0.593 nan 8.290 nan 0.000 0.557 332 N N 2.329 120.934 118.700 -0.157 0.000 2.461 332 N HA 0.015 4.819 4.740 0.106 0.000 0.188 332 N C 0.641 176.104 175.510 -0.078 0.000 1.134 332 N CA 0.291 53.289 53.050 -0.086 0.000 0.878 332 N CB -0.292 38.164 38.487 -0.051 0.000 0.972 332 N HN 0.461 nan 8.380 nan 0.000 0.456 333 N N 1.732 120.375 118.700 -0.095 0.000 2.482 333 N HA 0.015 4.818 4.740 0.106 0.000 0.260 333 N C 0.323 175.750 175.510 -0.140 0.000 1.236 333 N CA 0.136 53.141 53.050 -0.075 0.000 0.938 333 N CB 0.943 39.416 38.487 -0.023 0.000 1.128 333 N HN 0.041 nan 8.380 nan 0.000 0.448 334 E N 1.819 121.949 120.200 -0.116 0.000 2.392 334 E HA 0.118 4.532 4.350 0.106 0.000 0.264 334 E C -1.903 174.545 176.600 -0.253 0.000 1.024 334 E CA -1.238 55.089 56.400 -0.121 0.000 0.903 334 E CB -0.003 29.669 29.700 -0.047 0.000 0.963 334 E HN 0.345 nan 8.360 nan 0.000 0.432 335 P HA -0.019 nan 4.420 nan 0.000 0.265 335 P C -0.862 176.318 177.300 -0.199 0.000 1.193 335 P CA 0.321 63.282 63.100 -0.232 0.000 0.765 335 P CB 0.067 31.708 31.700 -0.098 0.000 0.823 336 Y N 1.436 121.713 120.300 -0.039 0.000 2.304 336 Y HA 0.353 4.964 4.550 0.102 0.000 0.328 336 Y C 1.255 176.928 175.900 -0.378 0.000 1.123 336 Y CA -0.182 57.794 58.100 -0.207 0.000 1.218 336 Y CB 0.873 39.221 38.460 -0.186 0.000 1.207 336 Y HN 0.174 nan 8.280 nan 0.000 0.495 337 K N 3.300 123.477 120.400 -0.372 0.000 2.244 337 K HA 0.498 4.881 4.320 0.106 0.000 0.260 337 K C -1.702 174.444 176.600 -0.756 0.000 0.951 337 K CA -0.759 55.204 56.287 -0.540 0.000 0.826 337 K CB 1.267 33.503 32.500 -0.440 0.000 1.108 337 K HN 0.539 nan 8.250 nan 0.000 0.433 338 Y N 1.302 121.332 120.300 -0.451 0.000 2.409 338 Y HA 0.438 5.052 4.550 0.107 0.000 0.343 338 Y C -0.510 175.128 175.900 -0.436 0.000 0.973 338 Y CA -0.737 57.203 58.100 -0.268 0.000 1.064 338 Y CB 1.558 39.952 38.460 -0.110 0.000 1.207 338 Y HN 0.392 nan 8.280 nan 0.000 0.452 339 W N 3.171 124.540 121.300 0.115 0.000 3.022 339 W HA 0.422 5.147 4.660 0.109 0.000 0.335 339 W C -2.602 173.924 176.519 0.011 0.000 1.133 339 W CA -1.842 55.533 57.345 0.049 0.000 1.219 339 W CB 2.177 31.647 29.460 0.017 0.000 1.409 339 W HN 0.367 nan 8.180 nan 0.000 0.507 340 P HA 0.147 nan 4.420 nan 0.000 0.278 340 P C -0.423 176.929 177.300 0.086 0.000 1.238 340 P CA -0.241 62.924 63.100 0.108 0.000 0.794 340 P CB 0.977 32.725 31.700 0.080 0.000 0.955 341 Q N 1.417 121.239 119.800 0.036 0.000 2.314 341 Q HA 0.202 4.605 4.340 0.106 0.000 0.258 341 Q C 0.250 176.259 176.000 0.016 0.000 0.954 341 Q CA -0.362 55.451 55.803 0.016 0.000 0.890 341 Q CB 0.775 29.511 28.738 -0.005 0.000 1.210 341 Q HN 0.384 nan 8.270 nan 0.000 0.410 342 L N 0.000 121.228 121.223 0.008 0.000 2.949 342 L HA 0.000 4.403 4.340 0.106 0.000 0.249 342 L CA 0.000 54.843 54.840 0.005 0.000 0.813 342 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502