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 2yxu_1_A DATA FIRST_RESID 3 DATA SEQUENCE EECRVLSIQS HVIRGYVGNR AATFPLQVLG FEIDAVNSVQ FSNHTGYAHW DATA SEQUENCE KGQVLNSDEL QELYEGLRLN NMNKYDYVLT GYTRDKSFLA MVVDIVQELK DATA SEQUENCE QQNPRLVYVC DPVLGDKWDG EGSMYVPEDL LPVYKEKVVP LADIITPNQF DATA SEQUENCE EAELLSGRKI HSQEEALRVM DMLHSMGPDT VVITSSDLPS PQGSNYLIVL DATA SEQUENCE GSQRRXXXXG SVVMERIRMD IRKVDAVFVG TGDLFAAMLL AWTHKHPNNL DATA SEQUENCE KVACEKTVST LHHVLQRTIQ CAKAQAGEGV RPSPMQLELR MVQSKRDIED DATA SEQUENCE PEIVVQATVL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.575 176.600 -0.042 0.000 1.382 3 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 3 E CB 0.000 29.685 29.700 -0.026 0.000 0.812 4 E N 2.438 122.618 120.200 -0.034 0.000 2.331 4 E HA 0.662 5.014 4.350 0.002 0.000 0.275 4 E C -1.271 175.314 176.600 -0.025 0.000 0.895 4 E CA -1.166 55.206 56.400 -0.047 0.000 0.753 4 E CB 1.856 31.537 29.700 -0.032 0.000 1.216 4 E HN 0.401 nan 8.360 nan 0.000 0.434 5 C N 3.310 122.582 119.300 -0.047 0.000 2.356 5 C HA 0.491 4.952 4.460 0.002 0.000 0.324 5 C C -0.494 174.593 174.990 0.161 0.000 1.167 5 C CA -0.430 58.609 59.018 0.035 0.000 1.420 5 C CB -0.374 27.285 27.740 -0.134 0.000 2.036 5 C HN 0.703 nan 8.230 nan 0.000 0.435 6 R N 4.275 124.899 120.500 0.207 0.000 2.349 6 R HA 0.705 5.046 4.340 0.002 0.000 0.299 6 R C -0.977 175.585 176.300 0.437 0.000 1.027 6 R CA -0.491 55.790 56.100 0.301 0.000 0.958 6 R CB 1.522 31.956 30.300 0.223 0.000 1.047 6 R HN 0.523 nan 8.270 nan 0.000 0.468 7 V N 4.254 124.378 119.914 0.351 0.000 2.540 7 V HA 0.280 4.401 4.120 0.002 0.000 0.302 7 V C -0.832 175.257 176.094 -0.009 0.000 1.035 7 V CA -0.959 61.452 62.300 0.185 0.000 0.873 7 V CB 1.856 33.703 31.823 0.041 0.000 0.992 7 V HN 0.496 nan 8.190 nan 0.000 0.428 8 L N 4.359 125.410 121.223 -0.286 0.000 2.280 8 L HA 0.704 5.045 4.340 0.002 0.000 0.287 8 L C 0.049 176.809 176.870 -0.182 0.000 1.023 8 L CA 0.484 55.038 54.840 -0.475 0.000 0.819 8 L CB 1.528 43.055 42.059 -0.886 0.000 1.212 8 L HN 0.672 nan 8.230 nan 0.000 0.420 9 S N 6.412 122.059 115.700 -0.088 0.000 2.474 9 S HA 0.643 5.114 4.470 0.002 0.000 0.321 9 S C -0.526 174.085 174.600 0.017 0.000 1.080 9 S CA -0.601 57.589 58.200 -0.016 0.000 1.106 9 S CB 0.251 63.452 63.200 0.001 0.000 0.984 9 S HN 0.560 nan 8.310 nan 0.000 0.464 10 I N 5.831 126.431 120.570 0.049 0.000 2.371 10 I HA 0.422 4.594 4.170 0.002 0.000 0.282 10 I C 0.023 176.216 176.117 0.128 0.000 1.031 10 I CA -0.251 61.109 61.300 0.100 0.000 1.180 10 I CB 0.713 38.780 38.000 0.113 0.000 1.336 10 I HN 0.662 nan 8.210 nan 0.000 0.467 11 Q N 3.278 123.138 119.800 0.099 0.000 2.737 11 Q HA 0.411 4.752 4.340 0.002 0.000 0.307 11 Q C -0.836 175.188 176.000 0.040 0.000 0.905 11 Q CA -1.108 54.740 55.803 0.076 0.000 0.753 11 Q CB 1.495 30.284 28.738 0.086 0.000 1.463 11 Q HN 0.563 nan 8.270 nan 0.000 0.455 12 S N -0.398 115.310 115.700 0.013 0.000 2.593 12 S HA 0.356 4.828 4.470 0.002 0.000 0.269 12 S C -0.648 173.981 174.600 0.049 0.000 1.334 12 S CA -0.292 57.890 58.200 -0.031 0.000 1.015 12 S CB 0.629 63.760 63.200 -0.114 0.000 0.912 12 S HN 0.637 nan 8.310 nan 0.000 0.541 13 H N -0.296 118.731 119.070 -0.071 0.000 2.600 13 H HA 0.651 5.208 4.556 0.002 0.000 0.357 13 H C -0.712 174.602 175.328 -0.023 0.000 1.106 13 H CA -0.673 55.357 56.048 -0.031 0.000 1.193 13 H CB 1.534 31.291 29.762 -0.009 0.000 1.594 13 H HN 0.748 nan 8.280 nan 0.000 0.526 14 V N 3.176 122.788 119.914 -0.504 0.000 2.864 14 V HA 0.392 4.514 4.120 0.002 0.000 0.314 14 V C 0.651 176.418 176.094 -0.544 0.000 1.073 14 V CA -0.776 61.329 62.300 -0.325 0.000 0.956 14 V CB 1.662 33.374 31.823 -0.185 0.000 1.023 14 V HN 0.876 nan 8.190 nan 0.000 0.435 15 I N 0.185 120.602 120.570 -0.255 0.000 2.400 15 I HA 0.182 4.353 4.170 0.002 0.000 0.248 15 I C 1.404 177.383 176.117 -0.229 0.000 1.109 15 I CA 0.858 62.045 61.300 -0.188 0.000 1.425 15 I CB 0.132 38.094 38.000 -0.062 0.000 1.094 15 I HN 0.703 nan 8.210 nan 0.000 0.425 16 R N 1.110 121.470 120.500 -0.233 0.000 2.295 16 R HA 0.591 4.932 4.340 0.002 0.000 0.324 16 R C -0.325 175.805 176.300 -0.285 0.000 0.968 16 R CA 0.240 56.190 56.100 -0.250 0.000 0.837 16 R CB 0.790 30.950 30.300 -0.232 0.000 1.133 16 R HN 0.345 nan 8.270 nan 0.000 0.450 17 G N 2.516 111.080 108.800 -0.394 0.000 2.466 17 G HA2 -0.117 3.845 3.960 0.002 0.000 0.316 17 G HA3 -0.117 3.845 3.960 0.002 0.000 0.316 17 G C -1.801 172.615 174.900 -0.805 0.000 1.270 17 G CA -0.550 44.322 45.100 -0.380 0.000 0.982 17 G HN 0.415 nan 8.290 nan 0.000 0.506 18 Y N -0.052 120.293 120.300 0.075 0.000 2.445 18 Y HA 0.579 5.130 4.550 0.002 0.000 0.332 18 Y C 0.493 176.431 175.900 0.064 0.000 1.037 18 Y CA -0.220 57.914 58.100 0.056 0.000 1.296 18 Y CB 1.846 40.339 38.460 0.055 0.000 1.099 18 Y HN 1.242 nan 8.280 nan 0.000 0.496 19 V N -0.453 119.527 119.914 0.110 0.000 3.178 19 V HA 1.026 5.148 4.120 0.002 0.000 0.302 19 V C 0.305 176.424 176.094 0.042 0.000 1.262 19 V CA -0.352 61.985 62.300 0.062 0.000 1.030 19 V CB 1.376 33.207 31.823 0.013 0.000 1.074 19 V HN 1.092 nan 8.190 nan 0.000 0.438 20 G N 2.527 111.349 108.800 0.037 0.000 2.583 20 G HA2 -0.333 3.629 3.960 0.002 0.000 0.292 20 G HA3 -0.333 3.629 3.960 0.002 0.000 0.292 20 G C 0.678 175.627 174.900 0.081 0.000 1.203 20 G CA 0.948 46.079 45.100 0.052 0.000 0.987 20 G HN 1.194 nan 8.290 nan 0.000 0.554 21 N N 0.774 119.531 118.700 0.095 0.000 2.381 21 N HA -0.026 4.715 4.740 0.002 0.000 0.182 21 N C 2.345 177.947 175.510 0.154 0.000 1.025 21 N CA 0.991 54.112 53.050 0.119 0.000 0.888 21 N CB -0.245 38.321 38.487 0.133 0.000 0.965 21 N HN 0.440 nan 8.380 nan 0.000 0.438 22 R N 0.500 121.084 120.500 0.139 0.000 2.075 22 R HA 0.031 4.373 4.340 0.002 0.000 0.232 22 R C 1.743 178.219 176.300 0.294 0.000 1.126 22 R CA 1.064 57.255 56.100 0.152 0.000 0.963 22 R CB -0.253 30.022 30.300 -0.041 0.000 0.858 22 R HN 0.162 nan 8.270 nan 0.000 0.435 23 A N -0.028 122.929 122.820 0.228 0.000 2.072 23 A HA 0.136 4.458 4.320 0.002 0.000 0.216 23 A C 2.022 179.693 177.584 0.146 0.000 1.156 23 A CA 1.174 53.342 52.037 0.218 0.000 0.701 23 A CB -0.005 19.089 19.000 0.156 0.000 0.816 23 A HN 0.334 nan 8.150 nan 0.000 0.458 24 A N -1.279 121.610 122.820 0.115 0.000 1.997 24 A HA 0.155 4.477 4.320 0.002 0.000 0.212 24 A C 2.154 179.765 177.584 0.044 0.000 1.178 24 A CA 1.615 53.684 52.037 0.053 0.000 0.698 24 A CB -0.624 18.393 19.000 0.030 0.000 0.842 24 A HN 0.342 nan 8.150 nan 0.000 0.458 25 T N -0.356 114.263 114.554 0.107 0.000 2.668 25 T HA -0.085 4.266 4.350 0.002 0.000 0.258 25 T C 1.666 176.446 174.700 0.134 0.000 1.051 25 T CA 1.537 63.704 62.100 0.110 0.000 1.155 25 T CB -0.507 68.450 68.868 0.148 0.000 0.864 25 T HN 0.410 nan 8.240 nan 0.000 0.413 26 F N 4.011 124.003 119.950 0.069 0.000 2.091 26 F HA -0.093 4.436 4.527 0.002 0.000 0.299 26 F C -0.924 174.890 175.800 0.023 0.000 1.103 26 F CA 1.019 59.053 58.000 0.056 0.000 1.228 26 F CB -1.290 37.754 39.000 0.073 0.000 0.984 26 F HN 0.128 nan 8.300 nan 0.000 0.477 27 P HA -0.188 nan 4.420 nan 0.000 0.215 27 P C 2.215 179.374 177.300 -0.234 0.000 1.153 27 P CA 1.744 64.712 63.100 -0.220 0.000 0.853 27 P CB -0.215 31.444 31.700 -0.069 0.000 0.788 28 L N -0.954 120.162 121.223 -0.178 0.000 2.156 28 L HA -0.111 4.230 4.340 0.002 0.000 0.208 28 L C 2.884 179.742 176.870 -0.020 0.000 1.095 28 L CA 1.256 55.993 54.840 -0.173 0.000 0.770 28 L CB -0.688 41.213 42.059 -0.262 0.000 0.914 28 L HN -0.024 nan 8.230 nan 0.000 0.439 29 Q N -0.756 119.000 119.800 -0.074 0.000 2.046 29 Q HA -0.169 4.172 4.340 0.002 0.000 0.200 29 Q C 2.317 178.242 176.000 -0.125 0.000 0.975 29 Q CA 1.404 57.180 55.803 -0.046 0.000 0.836 29 Q CB -0.139 28.589 28.738 -0.018 0.000 0.896 29 Q HN 0.310 nan 8.270 nan 0.000 0.428 30 V N 1.234 120.962 119.914 -0.310 0.000 2.453 30 V HA -0.242 3.879 4.120 0.002 0.000 0.252 30 V C 1.832 177.828 176.094 -0.164 0.000 1.068 30 V CA 1.496 63.602 62.300 -0.323 0.000 1.070 30 V CB -0.403 31.087 31.823 -0.556 0.000 0.664 30 V HN 0.360 nan 8.190 nan 0.000 0.461 31 L N 0.195 121.352 121.223 -0.111 0.000 2.629 31 L HA 0.353 4.694 4.340 0.002 0.000 0.230 31 L C 1.576 178.387 176.870 -0.100 0.000 1.151 31 L CA 0.703 55.503 54.840 -0.067 0.000 0.924 31 L CB -0.370 41.640 42.059 -0.081 0.000 1.137 31 L HN 0.514 nan 8.230 nan 0.000 0.457 32 G N -0.589 108.149 108.800 -0.103 0.000 2.141 32 G HA2 -0.291 3.670 3.960 0.002 0.000 0.242 32 G HA3 -0.291 3.670 3.960 0.002 0.000 0.242 32 G C 0.036 174.761 174.900 -0.292 0.000 0.982 32 G CA -0.457 44.520 45.100 -0.205 0.000 0.662 32 G HN 0.176 nan 8.290 nan 0.000 0.527 33 F N 0.874 120.742 119.950 -0.137 0.000 2.384 33 F HA 0.494 5.023 4.527 0.002 0.000 0.338 33 F C 0.977 176.742 175.800 -0.058 0.000 1.103 33 F CA -0.815 57.113 58.000 -0.119 0.000 1.157 33 F CB 0.930 39.826 39.000 -0.173 0.000 1.167 33 F HN -0.117 nan 8.300 nan 0.000 0.529 34 E N 3.861 124.141 120.200 0.132 0.000 1.892 34 E HA 0.129 4.481 4.350 0.002 0.000 0.271 34 E C -0.340 176.362 176.600 0.169 0.000 1.146 34 E CA -0.110 56.359 56.400 0.114 0.000 1.096 34 E CB 0.474 30.223 29.700 0.082 0.000 1.155 34 E HN 0.509 nan 8.360 nan 0.000 0.458 35 I N 1.506 122.162 120.570 0.144 0.000 2.365 35 I HA 0.135 4.306 4.170 0.002 0.000 0.291 35 I C -0.725 175.458 176.117 0.109 0.000 1.004 35 I CA -0.513 60.857 61.300 0.117 0.000 1.311 35 I CB 0.772 38.803 38.000 0.051 0.000 1.401 35 I HN -0.037 nan 8.210 nan 0.000 0.491 36 D N 7.707 128.176 120.400 0.115 0.000 2.256 36 D HA 0.485 5.127 4.640 0.002 0.000 0.240 36 D C -0.560 175.767 176.300 0.045 0.000 1.062 36 D CA -0.086 53.977 54.000 0.104 0.000 0.832 36 D CB 2.015 42.925 40.800 0.185 0.000 1.135 36 D HN 0.610 nan 8.370 nan 0.000 0.484 37 A N 2.276 125.125 122.820 0.047 0.000 2.258 37 A HA 0.515 4.837 4.320 0.002 0.000 0.316 37 A C -0.285 177.318 177.584 0.032 0.000 1.279 37 A CA -0.644 51.415 52.037 0.037 0.000 0.876 37 A CB 0.644 19.673 19.000 0.048 0.000 1.170 37 A HN 0.369 nan 8.150 nan 0.000 0.520 38 V N 4.408 124.344 119.914 0.038 0.000 2.383 38 V HA 0.190 4.311 4.120 0.002 0.000 0.275 38 V C -0.293 175.845 176.094 0.072 0.000 1.036 38 V CA -0.864 61.470 62.300 0.057 0.000 0.889 38 V CB 1.113 32.980 31.823 0.072 0.000 0.985 38 V HN 0.839 nan 8.190 nan 0.000 0.459 39 N N 3.316 122.047 118.700 0.051 0.000 2.437 39 N HA 0.103 4.844 4.740 0.002 0.000 0.243 39 N C 1.279 176.815 175.510 0.044 0.000 1.041 39 N CA 0.025 53.101 53.050 0.043 0.000 0.940 39 N CB 1.792 40.279 38.487 0.000 0.000 1.133 39 N HN 0.789 nan 8.380 nan 0.000 0.506 40 S N 0.815 116.518 115.700 0.005 0.000 2.447 40 S HA -0.044 4.427 4.470 0.002 0.000 0.233 40 S C 0.985 175.433 174.600 -0.253 0.000 1.006 40 S CA 0.569 58.668 58.200 -0.168 0.000 0.957 40 S CB -0.215 62.750 63.200 -0.391 0.000 0.773 40 S HN 0.455 nan 8.310 nan 0.000 0.507 41 V N -1.940 117.867 119.914 -0.178 0.000 3.232 41 V HA 0.696 4.817 4.120 0.002 0.000 0.303 41 V C -1.737 174.317 176.094 -0.068 0.000 1.311 41 V CA -1.093 61.083 62.300 -0.208 0.000 1.061 41 V CB 1.908 33.410 31.823 -0.536 0.000 1.085 41 V HN 0.257 nan 8.190 nan 0.000 0.447 42 Q N 1.675 121.503 119.800 0.046 0.000 2.414 42 Q HA 0.607 4.948 4.340 0.002 0.000 0.256 42 Q C -2.378 173.880 176.000 0.429 0.000 0.974 42 Q CA -0.439 55.490 55.803 0.210 0.000 0.723 42 Q CB 1.419 30.279 28.738 0.204 0.000 1.281 42 Q HN 0.732 nan 8.270 nan 0.000 0.470 43 F N 0.574 120.561 119.950 0.062 0.000 2.523 43 F HA 0.332 4.861 4.527 0.002 0.000 0.329 43 F C 1.580 177.380 175.800 0.000 0.000 1.061 43 F CA -0.921 57.110 58.000 0.052 0.000 0.967 43 F CB 2.021 41.050 39.000 0.050 0.000 1.218 43 F HN 0.709 nan 8.300 nan 0.000 0.480 44 S N 0.881 116.671 115.700 0.149 0.000 2.399 44 S HA -0.044 4.428 4.470 0.002 0.000 0.231 44 S C 0.219 174.781 174.600 -0.063 0.000 1.022 44 S CA 1.091 59.297 58.200 0.010 0.000 0.983 44 S CB -0.567 62.609 63.200 -0.040 0.000 0.803 44 S HN 0.779 nan 8.310 nan 0.000 0.480 45 N N -0.236 118.458 118.700 -0.009 0.000 3.261 45 N HA 0.073 4.814 4.740 0.002 0.000 0.248 45 N C -0.966 174.572 175.510 0.046 0.000 1.498 45 N CA -0.714 52.252 53.050 -0.140 0.000 0.884 45 N CB 0.345 38.510 38.487 -0.537 0.000 1.428 45 N HN 0.520 nan 8.380 nan 0.000 0.517 46 H N -1.651 117.491 119.070 0.121 0.000 2.660 46 H HA 0.136 4.693 4.556 0.002 0.000 0.374 46 H C 0.739 176.062 175.328 -0.008 0.000 1.291 46 H CA 0.593 56.661 56.048 0.034 0.000 1.437 46 H CB 0.616 30.371 29.762 -0.011 0.000 1.509 46 H HN 0.748 nan 8.280 nan 0.000 0.614 47 T N -1.768 112.708 114.554 -0.129 0.000 3.160 47 T HA 0.068 4.420 4.350 0.002 0.000 0.257 47 T C 1.762 176.365 174.700 -0.161 0.000 1.147 47 T CA 0.225 61.893 62.100 -0.720 0.000 1.064 47 T CB -0.657 67.431 68.868 -1.300 0.000 0.949 47 T HN 0.715 nan 8.240 nan 0.000 0.526 48 G N -0.467 108.528 108.800 0.325 0.000 2.813 48 G HA2 0.177 4.138 3.960 0.002 0.000 0.209 48 G HA3 0.177 4.138 3.960 0.002 0.000 0.209 48 G C -0.021 174.942 174.900 0.105 0.000 1.150 48 G CA -0.288 44.880 45.100 0.114 0.000 0.785 48 G HN 0.550 nan 8.290 nan 0.000 0.535 49 Y N -0.780 119.639 120.300 0.198 0.000 2.298 49 Y HA 0.429 4.981 4.550 0.002 0.000 0.329 49 Y C 1.767 177.790 175.900 0.205 0.000 1.293 49 Y CA -0.194 57.995 58.100 0.148 0.000 1.388 49 Y CB 1.310 39.812 38.460 0.069 0.000 1.309 49 Y HN 0.023 nan 8.280 nan 0.000 0.544 50 A N 0.833 123.815 122.820 0.269 0.000 1.948 50 A HA -0.125 4.196 4.320 0.002 0.000 0.220 50 A C 0.371 177.802 177.584 -0.255 0.000 1.177 50 A CA 1.572 53.600 52.037 -0.016 0.000 0.636 50 A CB -0.664 18.310 19.000 -0.044 0.000 0.815 50 A HN 0.767 nan 8.150 nan 0.000 0.449 51 H N -3.679 115.494 119.070 0.172 0.000 2.928 51 H HA 0.486 5.044 4.556 0.002 0.000 0.371 51 H C -1.285 174.149 175.328 0.177 0.000 1.186 51 H CA -0.371 55.676 56.048 -0.001 0.000 1.134 51 H CB 1.347 31.052 29.762 -0.095 0.000 1.824 51 H HN 0.597 nan 8.280 nan 0.000 0.554 52 W N 0.608 121.924 121.300 0.027 0.000 3.707 52 W HA 0.579 5.240 4.660 0.002 0.000 0.294 52 W C -2.202 174.160 176.519 -0.262 0.000 1.248 52 W CA -0.866 56.407 57.345 -0.120 0.000 1.217 52 W CB 1.040 30.448 29.460 -0.087 0.000 1.306 52 W HN 0.218 nan 8.180 nan 0.000 0.532 53 K N 2.418 122.719 120.400 -0.164 0.000 2.443 53 K HA 0.864 5.186 4.320 0.002 0.000 0.251 53 K C -0.245 176.134 176.600 -0.367 0.000 0.972 53 K CA -0.878 55.240 56.287 -0.281 0.000 0.833 53 K CB 2.379 34.778 32.500 -0.168 0.000 1.317 53 K HN 1.051 nan 8.250 nan 0.000 0.441 54 G N 0.876 109.472 108.800 -0.339 0.000 2.324 54 G HA2 0.246 4.207 3.960 0.002 0.000 0.293 54 G HA3 0.246 4.207 3.960 0.002 0.000 0.293 54 G C -1.979 173.032 174.900 0.186 0.000 1.297 54 G CA -0.679 44.389 45.100 -0.053 0.000 0.853 54 G HN 0.348 nan 8.290 nan 0.000 0.535 55 Q N -1.468 118.575 119.800 0.405 0.000 2.458 55 Q HA 0.790 5.132 4.340 0.002 0.000 0.282 55 Q C -0.374 175.809 176.000 0.306 0.000 1.106 55 Q CA -0.780 55.204 55.803 0.302 0.000 0.814 55 Q CB 2.744 31.583 28.738 0.169 0.000 1.425 55 Q HN 0.597 nan 8.270 nan 0.000 0.437 56 V N 0.862 120.886 119.914 0.184 0.000 2.919 56 V HA 0.527 4.648 4.120 0.002 0.000 0.316 56 V C -1.097 175.026 176.094 0.047 0.000 1.077 56 V CA -0.992 61.346 62.300 0.064 0.000 0.977 56 V CB 1.875 33.728 31.823 0.050 0.000 1.039 56 V HN 0.621 nan 8.190 nan 0.000 0.441 57 L N 3.474 124.696 121.223 -0.002 0.000 2.282 57 L HA 0.544 4.885 4.340 0.002 0.000 0.288 57 L C -0.039 176.949 176.870 0.197 0.000 1.033 57 L CA 0.044 54.948 54.840 0.107 0.000 0.807 57 L CB 1.138 43.296 42.059 0.165 0.000 1.209 57 L HN 0.906 nan 8.230 nan 0.000 0.423 58 N N 1.358 120.184 118.700 0.210 0.000 2.458 58 N HA 0.268 5.009 4.740 0.002 0.000 0.271 58 N C 0.841 176.508 175.510 0.261 0.000 1.210 58 N CA -0.101 53.092 53.050 0.239 0.000 0.978 58 N CB 0.773 39.340 38.487 0.133 0.000 1.206 58 N HN 0.571 nan 8.380 nan 0.000 0.536 59 S N -0.750 115.066 115.700 0.193 0.000 2.387 59 S HA -0.244 4.227 4.470 0.002 0.000 0.230 59 S C 0.932 175.515 174.600 -0.028 0.000 1.035 59 S CA 1.291 59.486 58.200 -0.009 0.000 1.014 59 S CB -0.573 62.608 63.200 -0.031 0.000 0.836 59 S HN 0.628 nan 8.310 nan 0.000 0.466 60 D N 1.709 122.123 120.400 0.023 0.000 2.117 60 D HA -0.063 4.578 4.640 0.002 0.000 0.198 60 D C 2.081 178.397 176.300 0.027 0.000 0.982 60 D CA 1.370 55.380 54.000 0.018 0.000 0.828 60 D CB -0.305 40.512 40.800 0.028 0.000 0.967 60 D HN 0.662 nan 8.370 nan 0.000 0.464 61 E N 0.348 120.580 120.200 0.054 0.000 2.106 61 E HA -0.137 4.215 4.350 0.002 0.000 0.192 61 E C 2.126 178.761 176.600 0.058 0.000 0.984 61 E CA 0.198 56.636 56.400 0.064 0.000 0.806 61 E CB -0.029 29.726 29.700 0.092 0.000 0.750 61 E HN 0.089 nan 8.360 nan 0.000 0.458 62 L N 1.419 122.665 121.223 0.039 0.000 2.017 62 L HA -0.238 4.103 4.340 0.002 0.000 0.208 62 L C 2.403 179.266 176.870 -0.011 0.000 1.073 62 L CA 1.895 56.718 54.840 -0.028 0.000 0.745 62 L CB -0.446 41.431 42.059 -0.304 0.000 0.894 62 L HN 0.070 nan 8.230 nan 0.000 0.432 63 Q N -0.624 119.164 119.800 -0.020 0.000 2.084 63 Q HA -0.284 4.057 4.340 0.002 0.000 0.202 63 Q C 2.210 178.250 176.000 0.067 0.000 0.978 63 Q CA 1.993 57.819 55.803 0.039 0.000 0.844 63 Q CB -0.164 28.580 28.738 0.009 0.000 0.898 63 Q HN 0.721 nan 8.270 nan 0.000 0.426 64 E N 0.131 120.352 120.200 0.037 0.000 2.033 64 E HA -0.235 4.117 4.350 0.002 0.000 0.199 64 E C 2.104 178.716 176.600 0.020 0.000 1.011 64 E CA 1.544 57.959 56.400 0.024 0.000 0.815 64 E CB -0.197 29.518 29.700 0.024 0.000 0.755 64 E HN 0.406 nan 8.360 nan 0.000 0.451 65 L N -0.108 121.138 121.223 0.038 0.000 2.013 65 L HA -0.238 4.103 4.340 0.002 0.000 0.212 65 L C 2.618 179.507 176.870 0.030 0.000 1.073 65 L CA 1.672 56.535 54.840 0.038 0.000 0.753 65 L CB -0.659 41.436 42.059 0.060 0.000 0.890 65 L HN 0.330 nan 8.230 nan 0.000 0.432 66 Y N 0.756 121.048 120.300 -0.014 0.000 2.181 66 Y HA -0.261 4.291 4.550 0.002 0.000 0.288 66 Y C 2.649 178.548 175.900 -0.001 0.000 1.146 66 Y CA 1.548 59.642 58.100 -0.010 0.000 1.164 66 Y CB -0.158 38.277 38.460 -0.041 0.000 0.982 66 Y HN 0.125 nan 8.280 nan 0.000 0.515 67 E N 0.041 120.121 120.200 -0.200 0.000 2.058 67 E HA -0.183 4.168 4.350 0.002 0.000 0.194 67 E C 2.442 178.920 176.600 -0.204 0.000 0.997 67 E CA 1.252 57.529 56.400 -0.204 0.000 0.801 67 E CB -0.879 28.783 29.700 -0.063 0.000 0.746 67 E HN 0.619 nan 8.360 nan 0.000 0.450 68 G N 1.116 109.836 108.800 -0.134 0.000 2.446 68 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 68 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 68 G C 1.812 176.635 174.900 -0.128 0.000 1.168 68 G CA 0.860 45.902 45.100 -0.097 0.000 0.771 68 G HN 0.227 nan 8.290 nan 0.000 0.551 69 L N -0.307 120.818 121.223 -0.164 0.000 2.046 69 L HA -0.057 4.285 4.340 0.002 0.000 0.208 69 L C 2.958 179.696 176.870 -0.221 0.000 1.077 69 L CA 1.388 56.136 54.840 -0.153 0.000 0.747 69 L CB -0.371 41.629 42.059 -0.098 0.000 0.896 69 L HN 0.192 nan 8.230 nan 0.000 0.432 70 R N 0.583 120.846 120.500 -0.394 0.000 2.062 70 R HA -0.151 4.190 4.340 0.002 0.000 0.231 70 R C 2.389 178.588 176.300 -0.168 0.000 1.136 70 R CA 1.327 57.235 56.100 -0.320 0.000 0.948 70 R CB -0.306 29.734 30.300 -0.433 0.000 0.845 70 R HN 0.247 nan 8.270 nan 0.000 0.430 71 L N 1.047 122.182 121.223 -0.146 0.000 2.197 71 L HA -0.237 4.105 4.340 0.002 0.000 0.215 71 L C 1.497 178.323 176.870 -0.073 0.000 1.095 71 L CA 1.134 55.921 54.840 -0.089 0.000 0.764 71 L CB -0.392 41.622 42.059 -0.074 0.000 0.897 71 L HN 0.295 nan 8.230 nan 0.000 0.436 72 N N -0.166 118.485 118.700 -0.082 0.000 2.270 72 N HA -0.025 4.717 4.740 0.002 0.000 0.198 72 N C 0.053 175.523 175.510 -0.067 0.000 1.117 72 N CA 0.107 53.118 53.050 -0.064 0.000 0.845 72 N CB 0.226 38.678 38.487 -0.059 0.000 0.980 72 N HN 0.188 nan 8.380 nan 0.000 0.486 73 N N -0.022 118.633 118.700 -0.075 0.000 2.754 73 N HA -0.176 4.565 4.740 0.002 0.000 0.248 73 N C -0.086 175.372 175.510 -0.086 0.000 1.093 73 N CA 0.509 53.517 53.050 -0.069 0.000 0.699 73 N CB -1.228 37.227 38.487 -0.054 0.000 1.016 73 N HN 0.312 nan 8.380 nan 0.000 0.552 74 M N -0.470 119.069 119.600 -0.101 0.000 2.484 74 M HA 0.164 4.645 4.480 0.002 0.000 0.307 74 M C 0.600 176.812 176.300 -0.148 0.000 1.149 74 M CA -0.128 55.092 55.300 -0.134 0.000 0.972 74 M CB 0.313 32.857 32.600 -0.094 0.000 1.400 74 M HN 0.238 nan 8.290 nan 0.000 0.508 75 N N 0.597 119.256 118.700 -0.069 0.000 2.575 75 N HA 0.114 4.855 4.740 0.002 0.000 0.275 75 N C -1.019 174.536 175.510 0.075 0.000 1.202 75 N CA -0.183 52.928 53.050 0.102 0.000 0.945 75 N CB 0.093 38.658 38.487 0.131 0.000 1.247 75 N HN 0.000 nan 8.380 nan 0.000 0.510 76 K N 1.007 121.312 120.400 -0.157 0.000 2.559 76 K HA 0.378 4.699 4.320 0.002 0.000 0.249 76 K C -1.563 174.877 176.600 -0.267 0.000 0.958 76 K CA -0.252 55.964 56.287 -0.118 0.000 0.901 76 K CB 0.951 33.383 32.500 -0.114 0.000 1.124 76 K HN 0.121 nan 8.250 nan 0.000 0.437 77 Y N 0.171 120.488 120.300 0.030 0.000 2.545 77 Y HA 0.260 4.812 4.550 0.002 0.000 0.348 77 Y C 0.750 176.655 175.900 0.009 0.000 1.002 77 Y CA -0.747 57.375 58.100 0.037 0.000 1.039 77 Y CB 2.057 40.549 38.460 0.053 0.000 1.271 77 Y HN 0.524 nan 8.280 nan 0.000 0.467 78 D N 0.573 121.098 120.400 0.209 0.000 2.213 78 D HA -0.024 4.617 4.640 0.002 0.000 0.205 78 D C -0.684 175.488 176.300 -0.213 0.000 0.961 78 D CA 1.535 55.541 54.000 0.010 0.000 0.853 78 D CB 0.430 41.279 40.800 0.082 0.000 0.967 78 D HN 0.356 nan 8.370 nan 0.000 0.496 79 Y N -0.790 119.591 120.300 0.134 0.000 2.571 79 Y HA 0.401 4.953 4.550 0.003 0.000 0.341 79 Y C -0.412 175.504 175.900 0.026 0.000 1.076 79 Y CA -0.987 57.163 58.100 0.083 0.000 1.029 79 Y CB 2.121 40.603 38.460 0.036 0.000 1.308 79 Y HN -0.426 nan 8.280 nan 0.000 0.461 80 V N 3.264 123.299 119.914 0.203 0.000 2.656 80 V HA 0.544 4.665 4.120 0.002 0.000 0.307 80 V C -1.393 174.836 176.094 0.226 0.000 1.051 80 V CA -0.717 61.624 62.300 0.069 0.000 0.893 80 V CB 2.177 33.930 31.823 -0.116 0.000 0.999 80 V HN 0.544 nan 8.190 nan 0.000 0.426 81 L N 5.027 126.333 121.223 0.138 0.000 2.381 81 L HA 0.901 5.242 4.340 0.002 0.000 0.274 81 L C -0.085 176.891 176.870 0.177 0.000 0.988 81 L CA 0.326 55.264 54.840 0.164 0.000 0.824 81 L CB 2.144 44.236 42.059 0.054 0.000 1.263 81 L HN 0.911 nan 8.230 nan 0.000 0.410 82 T N 1.103 115.809 114.554 0.254 0.000 2.906 82 T HA 0.965 5.317 4.350 0.002 0.000 0.295 82 T C -0.233 174.582 174.700 0.192 0.000 1.061 82 T CA -0.087 62.150 62.100 0.228 0.000 1.000 82 T CB 1.847 70.894 68.868 0.298 0.000 1.103 82 T HN 0.808 nan 8.240 nan 0.000 0.486 83 G N 0.070 108.978 108.800 0.181 0.000 3.137 83 G HA2 0.457 4.419 3.960 0.002 0.000 0.196 83 G HA3 0.457 4.419 3.960 0.002 0.000 0.196 83 G C -1.209 173.823 174.900 0.219 0.000 1.135 83 G CA -1.035 44.171 45.100 0.176 0.000 0.803 83 G HN 0.881 nan 8.290 nan 0.000 0.619 84 Y N 2.051 122.396 120.300 0.075 0.000 2.852 84 Y HA 0.325 4.876 4.550 0.003 0.000 0.343 84 Y C -0.194 175.729 175.900 0.038 0.000 1.280 84 Y CA 0.890 59.029 58.100 0.066 0.000 1.604 84 Y CB 0.059 38.519 38.460 -0.001 0.000 1.216 84 Y HN 0.264 nan 8.280 nan 0.000 0.541 85 T N 7.865 122.135 114.554 -0.474 0.000 2.881 85 T HA 0.310 4.662 4.350 0.002 0.000 0.290 85 T C 0.422 174.734 174.700 -0.648 0.000 1.000 85 T CA -0.972 60.855 62.100 -0.455 0.000 0.978 85 T CB 1.805 70.607 68.868 -0.111 0.000 0.997 85 T HN 0.711 nan 8.240 nan 0.000 0.443 86 R N 0.941 121.093 120.500 -0.580 0.000 2.397 86 R HA 0.172 4.513 4.340 0.002 0.000 0.241 86 R C -0.471 175.749 176.300 -0.134 0.000 0.914 86 R CA 0.041 55.932 56.100 -0.348 0.000 1.071 86 R CB 0.369 30.548 30.300 -0.202 0.000 1.116 86 R HN 0.627 nan 8.270 nan 0.000 0.524 87 D N 0.276 120.607 120.400 -0.115 0.000 2.492 87 D HA 0.070 4.712 4.640 0.002 0.000 0.248 87 D C 0.598 176.916 176.300 0.031 0.000 1.101 87 D CA -0.522 53.471 54.000 -0.013 0.000 0.840 87 D CB 1.784 42.594 40.800 0.015 0.000 1.209 87 D HN -0.148 nan 8.370 nan 0.000 0.524 88 K N 2.045 122.452 120.400 0.012 0.000 2.032 88 K HA -0.178 4.143 4.320 0.002 0.000 0.209 88 K C 1.292 177.893 176.600 0.001 0.000 1.048 88 K CA 1.827 58.108 56.287 -0.009 0.000 0.927 88 K CB 0.003 32.500 32.500 -0.005 0.000 0.712 88 K HN 0.474 nan 8.250 nan 0.000 0.441 89 S N 0.622 116.341 115.700 0.032 0.000 2.368 89 S HA -0.159 4.312 4.470 0.002 0.000 0.225 89 S C 1.732 176.347 174.600 0.024 0.000 1.030 89 S CA 1.268 59.482 58.200 0.023 0.000 0.999 89 S CB -0.647 62.577 63.200 0.040 0.000 0.844 89 S HN 0.387 nan 8.310 nan 0.000 0.459 90 F N 2.126 122.039 119.950 -0.061 0.000 2.095 90 F HA -0.079 4.450 4.527 0.002 0.000 0.298 90 F C 2.058 177.803 175.800 -0.093 0.000 1.104 90 F CA 1.077 59.037 58.000 -0.066 0.000 1.232 90 F CB -0.388 38.574 39.000 -0.063 0.000 0.987 90 F HN 0.146 nan 8.300 nan 0.000 0.475 91 L N 0.533 121.814 121.223 0.096 0.000 2.083 91 L HA -0.058 4.283 4.340 0.002 0.000 0.209 91 L C 2.405 179.190 176.870 -0.141 0.000 1.083 91 L CA 1.993 56.804 54.840 -0.048 0.000 0.752 91 L CB -1.317 40.648 42.059 -0.157 0.000 0.899 91 L HN 0.149 nan 8.230 nan 0.000 0.433 92 A N -0.906 121.840 122.820 -0.123 0.000 1.933 92 A HA -0.265 4.056 4.320 0.002 0.000 0.218 92 A C 2.321 179.808 177.584 -0.162 0.000 1.175 92 A CA 2.118 54.080 52.037 -0.126 0.000 0.628 92 A CB -0.678 18.268 19.000 -0.090 0.000 0.814 92 A HN 0.534 nan 8.150 nan 0.000 0.444 93 M N -0.368 119.106 119.600 -0.210 0.000 2.213 93 M HA -0.061 4.421 4.480 0.002 0.000 0.263 93 M C 1.813 177.919 176.300 -0.322 0.000 1.062 93 M CA 1.475 56.613 55.300 -0.269 0.000 1.105 93 M CB -0.423 31.970 32.600 -0.344 0.000 1.385 93 M HN 0.108 nan 8.290 nan 0.000 0.417 94 V N -0.997 118.714 119.914 -0.340 0.000 2.407 94 V HA -0.229 3.893 4.120 0.002 0.000 0.248 94 V C 2.288 178.217 176.094 -0.275 0.000 1.055 94 V CA 1.592 63.709 62.300 -0.306 0.000 1.049 94 V CB -0.646 31.061 31.823 -0.192 0.000 0.662 94 V HN 0.371 nan 8.190 nan 0.000 0.455 95 V N 0.138 119.925 119.914 -0.211 0.000 2.295 95 V HA -0.248 3.873 4.120 0.002 0.000 0.246 95 V C 2.289 178.268 176.094 -0.192 0.000 1.049 95 V CA 2.206 64.402 62.300 -0.173 0.000 1.024 95 V CB -0.682 31.073 31.823 -0.113 0.000 0.648 95 V HN 0.562 nan 8.190 nan 0.000 0.447 96 D N 0.011 120.295 120.400 -0.193 0.000 2.117 96 D HA -0.137 4.504 4.640 0.002 0.000 0.197 96 D C 2.070 178.210 176.300 -0.268 0.000 0.987 96 D CA 1.394 55.282 54.000 -0.187 0.000 0.829 96 D CB -0.209 40.493 40.800 -0.162 0.000 0.961 96 D HN 0.403 nan 8.370 nan 0.000 0.460 97 I N 0.564 120.914 120.570 -0.366 0.000 2.179 97 I HA -0.232 3.939 4.170 0.002 0.000 0.242 97 I C 2.411 178.269 176.117 -0.431 0.000 1.088 97 I CA 0.646 61.615 61.300 -0.552 0.000 1.357 97 I CB -0.132 37.506 38.000 -0.603 0.000 1.051 97 I HN -0.111 nan 8.210 nan 0.000 0.409 98 V N 0.140 119.831 119.914 -0.372 0.000 2.343 98 V HA -0.314 3.808 4.120 0.002 0.000 0.247 98 V C 2.392 178.352 176.094 -0.223 0.000 1.051 98 V CA 1.756 63.842 62.300 -0.357 0.000 1.036 98 V CB -0.781 30.714 31.823 -0.547 0.000 0.654 98 V HN 0.450 nan 8.190 nan 0.000 0.451 99 Q N -0.491 119.199 119.800 -0.182 0.000 2.061 99 Q HA -0.227 4.114 4.340 0.002 0.000 0.204 99 Q C 2.509 178.452 176.000 -0.095 0.000 0.984 99 Q CA 1.848 57.586 55.803 -0.109 0.000 0.846 99 Q CB -0.173 28.510 28.738 -0.091 0.000 0.902 99 Q HN 0.594 nan 8.270 nan 0.000 0.421 100 E N 0.308 120.430 120.200 -0.130 0.000 2.058 100 E HA -0.199 4.152 4.350 0.002 0.000 0.194 100 E C 2.044 178.623 176.600 -0.035 0.000 0.997 100 E CA 1.064 57.412 56.400 -0.085 0.000 0.801 100 E CB -0.170 29.436 29.700 -0.155 0.000 0.746 100 E HN 0.395 nan 8.360 nan 0.000 0.450 101 L N 0.543 121.726 121.223 -0.068 0.000 2.201 101 L HA -0.154 4.188 4.340 0.002 0.000 0.212 101 L C 2.458 179.334 176.870 0.010 0.000 1.105 101 L CA 0.937 55.788 54.840 0.018 0.000 0.775 101 L CB -0.225 41.849 42.059 0.024 0.000 0.913 101 L HN 0.030 nan 8.230 nan 0.000 0.440 102 K N -0.201 120.184 120.400 -0.026 0.000 2.155 102 K HA -0.153 4.168 4.320 0.002 0.000 0.203 102 K C 2.103 178.702 176.600 -0.001 0.000 1.052 102 K CA 1.056 57.337 56.287 -0.011 0.000 0.948 102 K CB -0.029 32.460 32.500 -0.017 0.000 0.728 102 K HN 0.413 nan 8.250 nan 0.000 0.448 103 Q N 0.418 120.217 119.800 -0.003 0.000 2.119 103 Q HA -0.207 4.135 4.340 0.002 0.000 0.201 103 Q C 2.117 178.124 176.000 0.012 0.000 0.972 103 Q CA 1.272 57.077 55.803 0.003 0.000 0.847 103 Q CB 0.011 28.751 28.738 0.002 0.000 0.903 103 Q HN 0.219 nan 8.270 nan 0.000 0.433 104 Q N 0.882 120.695 119.800 0.022 0.000 2.123 104 Q HA -0.092 4.249 4.340 0.002 0.000 0.199 104 Q C -0.096 175.915 176.000 0.019 0.000 0.966 104 Q CA 1.010 56.829 55.803 0.028 0.000 0.845 104 Q CB 0.371 29.140 28.738 0.052 0.000 0.907 104 Q HN 0.097 nan 8.270 nan 0.000 0.439 105 N N -0.835 117.877 118.700 0.019 0.000 2.607 105 N HA 0.252 4.994 4.740 0.002 0.000 0.271 105 N C -2.597 172.917 175.510 0.005 0.000 1.142 105 N CA -1.912 51.145 53.050 0.011 0.000 0.810 105 N CB 1.594 40.090 38.487 0.015 0.000 1.306 105 N HN -0.151 nan 8.380 nan 0.000 0.536 106 P HA -0.076 nan 4.420 nan 0.000 0.221 106 P C 0.639 177.939 177.300 -0.001 0.000 1.145 106 P CA 0.956 64.058 63.100 0.003 0.000 0.795 106 P CB 0.287 31.990 31.700 0.004 0.000 0.775 107 R N -0.964 119.531 120.500 -0.009 0.000 2.310 107 R HA 0.160 4.502 4.340 0.002 0.000 0.202 107 R C 0.856 177.124 176.300 -0.055 0.000 0.933 107 R CA -0.345 55.742 56.100 -0.021 0.000 1.054 107 R CB -0.928 29.361 30.300 -0.020 0.000 0.985 107 R HN 0.309 nan 8.270 nan 0.000 0.489 108 L N 1.793 122.991 121.223 -0.042 0.000 2.559 108 L HA -0.036 4.305 4.340 0.002 0.000 0.282 108 L C -0.363 176.465 176.870 -0.069 0.000 1.232 108 L CA 0.295 55.096 54.840 -0.065 0.000 0.885 108 L CB 0.648 42.701 42.059 -0.009 0.000 1.131 108 L HN -0.234 nan 8.230 nan 0.000 0.498 109 V N 6.079 125.893 119.914 -0.167 0.000 2.347 109 V HA 0.169 4.290 4.120 0.002 0.000 0.280 109 V C -0.652 175.550 176.094 0.180 0.000 1.021 109 V CA -0.503 61.776 62.300 -0.034 0.000 0.847 109 V CB 1.078 32.817 31.823 -0.139 0.000 0.990 109 V HN 0.548 nan 8.190 nan 0.000 0.444 110 Y N 6.084 126.419 120.300 0.059 0.000 2.404 110 Y HA 0.553 5.104 4.550 0.002 0.000 0.344 110 Y C -0.277 175.684 175.900 0.102 0.000 0.970 110 Y CA -1.329 56.815 58.100 0.074 0.000 1.180 110 Y CB 1.408 39.891 38.460 0.038 0.000 1.138 110 Y HN 0.358 nan 8.280 nan 0.000 0.510 111 V N 7.395 127.458 119.914 0.248 0.000 2.348 111 V HA 0.192 4.313 4.120 0.002 0.000 0.270 111 V C -0.096 175.920 176.094 -0.131 0.000 1.037 111 V CA -0.698 61.617 62.300 0.024 0.000 0.872 111 V CB 0.600 32.477 31.823 0.090 0.000 1.002 111 V HN 0.930 nan 8.190 nan 0.000 0.464 112 C N 5.063 124.133 119.300 -0.383 0.000 2.298 112 C HA 0.563 5.025 4.460 0.002 0.000 0.323 112 C C -0.221 174.700 174.990 -0.115 0.000 1.284 112 C CA -0.612 58.211 59.018 -0.326 0.000 1.577 112 C CB 0.471 27.834 27.740 -0.627 0.000 2.249 112 C HN 0.890 nan 8.230 nan 0.000 0.497 113 D N 7.425 127.820 120.400 -0.008 0.000 2.396 113 D HA 0.340 4.981 4.640 0.002 0.000 0.225 113 D C -2.046 174.231 176.300 -0.038 0.000 1.121 113 D CA -1.940 52.051 54.000 -0.015 0.000 0.853 113 D CB 1.447 42.269 40.800 0.036 0.000 1.043 113 D HN 0.512 nan 8.370 nan 0.000 0.500 114 P HA 0.044 nan 4.420 nan 0.000 0.237 114 P C -0.306 176.732 177.300 -0.436 0.000 1.788 114 P CA -0.352 62.435 63.100 -0.521 0.000 1.061 114 P CB 0.090 31.456 31.700 -0.557 0.000 1.967 115 V N 4.445 124.261 119.914 -0.163 0.000 2.446 115 V HA 0.022 4.143 4.120 0.002 0.000 0.276 115 V C 1.661 177.786 176.094 0.051 0.000 1.030 115 V CA 0.610 62.939 62.300 0.048 0.000 1.033 115 V CB 0.438 32.440 31.823 0.298 0.000 0.993 115 V HN 0.377 nan 8.190 nan 0.000 0.477 116 L N 3.860 125.088 121.223 0.007 0.000 2.885 116 L HA 0.652 4.993 4.340 0.002 0.000 0.251 116 L C 0.975 177.767 176.870 -0.130 0.000 1.071 116 L CA 0.659 55.505 54.840 0.010 0.000 0.956 116 L CB 0.567 42.595 42.059 -0.053 0.000 1.483 116 L HN 0.824 nan 8.230 nan 0.000 0.525 117 G N -1.287 107.285 108.800 -0.381 0.000 2.323 117 G HA2 0.304 4.266 3.960 0.002 0.000 0.291 117 G HA3 0.304 4.266 3.960 0.002 0.000 0.291 117 G C -2.393 171.993 174.900 -0.857 0.000 1.278 117 G CA -0.300 44.072 45.100 -1.213 0.000 0.860 117 G HN -0.163 nan 8.290 nan 0.000 0.504 118 D N -0.819 118.956 120.400 -1.043 0.000 2.692 118 D HA 0.511 5.153 4.640 0.002 0.000 0.303 118 D C -1.054 174.770 176.300 -0.793 0.000 1.278 118 D CA -0.387 53.232 54.000 -0.636 0.000 0.852 118 D CB 2.030 42.656 40.800 -0.290 0.000 1.375 118 D HN 0.620 nan 8.370 nan 0.000 0.453 119 K N -0.103 120.036 120.400 -0.435 0.000 2.270 119 K HA 0.390 4.712 4.320 0.002 0.000 0.255 119 K C 0.183 176.714 176.600 -0.116 0.000 0.936 119 K CA -0.887 55.230 56.287 -0.282 0.000 0.809 119 K CB 2.456 34.888 32.500 -0.113 0.000 1.131 119 K HN 0.457 nan 8.250 nan 0.000 0.427 120 W N 2.577 123.798 121.300 -0.131 0.000 2.707 120 W HA -0.018 4.644 4.660 0.002 0.000 0.308 120 W C 1.336 177.823 176.519 -0.053 0.000 1.063 120 W CA 0.573 57.870 57.345 -0.080 0.000 1.509 120 W CB 0.274 29.693 29.460 -0.068 0.000 1.245 120 W HN 0.676 nan 8.180 nan 0.000 0.479 121 D N -1.609 119.052 120.400 0.435 0.000 2.333 121 D HA 0.118 4.759 4.640 0.002 0.000 0.208 121 D C 1.275 177.665 176.300 0.150 0.000 0.984 121 D CA 1.452 55.598 54.000 0.244 0.000 0.873 121 D CB 0.979 41.801 40.800 0.036 0.000 0.935 121 D HN 0.395 nan 8.370 nan 0.000 0.521 122 G N 0.717 109.592 108.800 0.125 0.000 4.103 122 G HA2 -0.100 3.861 3.960 0.002 0.000 0.163 122 G HA3 -0.100 3.861 3.960 0.002 0.000 0.163 122 G C -0.143 174.803 174.900 0.076 0.000 0.840 122 G CA -0.312 44.840 45.100 0.087 0.000 0.905 122 G HN 0.278 nan 8.290 nan 0.000 0.377 123 E N 1.067 121.309 120.200 0.071 0.000 2.259 123 E HA 0.557 4.908 4.350 0.002 0.000 0.281 123 E C 0.426 177.030 176.600 0.006 0.000 1.037 123 E CA -0.278 56.157 56.400 0.057 0.000 0.854 123 E CB 1.519 31.248 29.700 0.048 0.000 1.051 123 E HN 0.269 nan 8.360 nan 0.000 0.409 124 G N 2.012 110.805 108.800 -0.011 0.000 2.400 124 G HA2 0.459 4.420 3.960 0.002 0.000 0.301 124 G HA3 0.459 4.420 3.960 0.002 0.000 0.301 124 G C -0.687 173.970 174.900 -0.405 0.000 1.154 124 G CA -0.652 44.209 45.100 -0.399 0.000 0.852 124 G HN 0.619 nan 8.290 nan 0.000 0.511 125 S N 1.136 116.419 115.700 -0.695 0.000 2.541 125 S HA 0.642 5.113 4.470 0.002 0.000 0.280 125 S C -0.256 174.095 174.600 -0.416 0.000 1.112 125 S CA -0.879 57.139 58.200 -0.304 0.000 0.925 125 S CB 1.790 64.928 63.200 -0.103 0.000 1.067 125 S HN 0.539 nan 8.310 nan 0.000 0.479 126 M N 2.453 122.011 119.600 -0.070 0.000 2.255 126 M HA 0.297 4.778 4.480 0.002 0.000 0.336 126 M C -0.774 175.522 176.300 -0.008 0.000 1.135 126 M CA -0.350 54.925 55.300 -0.041 0.000 1.145 126 M CB 0.412 33.086 32.600 0.123 0.000 1.473 126 M HN 0.949 nan 8.290 nan 0.000 0.462 127 Y N 0.348 120.709 120.300 0.102 0.000 2.685 127 Y HA 0.694 5.246 4.550 0.003 0.000 0.257 127 Y C -0.870 175.152 175.900 0.204 0.000 1.053 127 Y CA -1.131 57.035 58.100 0.111 0.000 1.106 127 Y CB -0.339 38.145 38.460 0.040 0.000 1.193 127 Y HN 0.351 nan 8.280 nan 0.000 0.602 128 V N 1.180 121.288 119.914 0.324 0.000 3.087 128 V HA 0.721 4.842 4.120 0.002 0.000 0.306 128 V C -2.778 173.407 176.094 0.151 0.000 1.187 128 V CA -2.653 59.785 62.300 0.231 0.000 0.999 128 V CB 2.909 34.851 31.823 0.199 0.000 1.049 128 V HN 0.063 nan 8.190 nan 0.000 0.431 129 P HA 0.243 nan 4.420 nan 0.000 0.269 129 P C 0.483 177.833 177.300 0.083 0.000 1.209 129 P CA 0.156 63.310 63.100 0.089 0.000 0.776 129 P CB 0.518 32.259 31.700 0.068 0.000 0.876 130 E N 1.169 121.412 120.200 0.073 0.000 2.153 130 E HA -0.195 4.157 4.350 0.002 0.000 0.194 130 E C 1.020 177.653 176.600 0.055 0.000 0.988 130 E CA 1.166 57.604 56.400 0.063 0.000 0.811 130 E CB -0.201 29.529 29.700 0.051 0.000 0.746 130 E HN 0.603 nan 8.360 nan 0.000 0.466 131 D N 0.660 121.088 120.400 0.047 0.000 2.403 131 D HA -0.162 4.479 4.640 0.002 0.000 0.227 131 D C 1.670 177.991 176.300 0.034 0.000 0.995 131 D CA 0.479 54.499 54.000 0.034 0.000 0.928 131 D CB 0.025 40.840 40.800 0.025 0.000 0.887 131 D HN 0.198 nan 8.370 nan 0.000 0.529 132 L N 0.052 121.311 121.223 0.060 0.000 2.095 132 L HA -0.054 4.287 4.340 0.002 0.000 0.204 132 L C 2.410 179.364 176.870 0.141 0.000 1.080 132 L CA 0.441 55.325 54.840 0.075 0.000 0.759 132 L CB -0.809 41.339 42.059 0.149 0.000 0.914 132 L HN 0.112 nan 8.230 nan 0.000 0.439 133 L N 1.113 122.428 121.223 0.153 0.000 2.034 133 L HA -0.175 4.166 4.340 0.002 0.000 0.217 133 L C -0.473 176.461 176.870 0.107 0.000 1.077 133 L CA 2.371 57.295 54.840 0.140 0.000 0.769 133 L CB -1.738 40.353 42.059 0.054 0.000 0.890 133 L HN 0.094 nan 8.230 nan 0.000 0.435 134 P HA -0.113 nan 4.420 nan 0.000 0.216 134 P C 2.015 179.332 177.300 0.027 0.000 1.153 134 P CA 1.626 64.746 63.100 0.033 0.000 0.848 134 P CB -0.024 31.686 31.700 0.017 0.000 0.787 135 V N -1.819 118.096 119.914 0.002 0.000 2.343 135 V HA -0.276 3.846 4.120 0.002 0.000 0.247 135 V C 2.195 178.265 176.094 -0.040 0.000 1.051 135 V CA 1.796 64.063 62.300 -0.054 0.000 1.036 135 V CB -1.611 30.131 31.823 -0.133 0.000 0.654 135 V HN 0.020 nan 8.190 nan 0.000 0.451 136 Y N 0.975 121.275 120.300 0.001 0.000 2.114 136 Y HA -0.188 4.364 4.550 0.002 0.000 0.284 136 Y C 2.573 178.468 175.900 -0.010 0.000 1.143 136 Y CA 1.678 59.777 58.100 -0.001 0.000 1.135 136 Y CB -0.473 37.981 38.460 -0.011 0.000 0.980 136 Y HN 0.176 nan 8.280 nan 0.000 0.499 137 K N -0.166 120.323 120.400 0.149 0.000 2.026 137 K HA -0.198 4.123 4.320 0.002 0.000 0.208 137 K C 1.881 178.510 176.600 0.048 0.000 1.048 137 K CA 2.025 58.353 56.287 0.068 0.000 0.929 137 K CB -0.201 32.319 32.500 0.033 0.000 0.713 137 K HN 0.426 nan 8.250 nan 0.000 0.439 138 E N -0.029 120.194 120.200 0.038 0.000 2.190 138 E HA -0.036 4.315 4.350 0.002 0.000 0.191 138 E C 1.763 178.375 176.600 0.019 0.000 0.978 138 E CA 0.591 57.004 56.400 0.022 0.000 0.839 138 E CB 0.358 30.064 29.700 0.010 0.000 0.787 138 E HN 0.074 nan 8.360 nan 0.000 0.473 139 K N 0.144 120.554 120.400 0.015 0.000 2.273 139 K HA 0.112 4.433 4.320 0.002 0.000 0.206 139 K C 2.226 178.850 176.600 0.039 0.000 1.072 139 K CA 0.462 56.753 56.287 0.006 0.000 0.953 139 K CB -0.347 32.133 32.500 -0.032 0.000 1.043 139 K HN -0.021 nan 8.250 nan 0.000 0.477 140 V N 1.775 121.721 119.914 0.053 0.000 2.229 140 V HA -0.165 3.956 4.120 0.002 0.000 0.243 140 V C 2.548 178.746 176.094 0.174 0.000 1.042 140 V CA 1.464 63.852 62.300 0.147 0.000 1.000 140 V CB -0.700 31.213 31.823 0.151 0.000 0.637 140 V HN -0.102 nan 8.190 nan 0.000 0.446 141 V N 0.569 120.569 119.914 0.143 0.000 2.324 141 V HA -0.178 3.943 4.120 0.002 0.000 0.250 141 V C 0.138 176.263 176.094 0.051 0.000 1.060 141 V CA 2.631 64.970 62.300 0.066 0.000 1.042 141 V CB -1.923 29.925 31.823 0.042 0.000 0.650 141 V HN 0.497 nan 8.190 nan 0.000 0.450 142 P HA -0.128 nan 4.420 nan 0.000 0.219 142 P C 1.929 179.274 177.300 0.074 0.000 1.146 142 P CA 1.298 64.430 63.100 0.053 0.000 0.808 142 P CB -0.002 31.724 31.700 0.043 0.000 0.779 143 L N -1.657 119.634 121.223 0.115 0.000 2.179 143 L HA 0.034 4.376 4.340 0.002 0.000 0.208 143 L C 1.129 178.150 176.870 0.252 0.000 1.096 143 L CA 0.048 54.994 54.840 0.175 0.000 0.779 143 L CB -0.731 41.456 42.059 0.213 0.000 0.922 143 L HN -0.073 nan 8.230 nan 0.000 0.443 144 A N -0.097 122.808 122.820 0.142 0.000 2.462 144 A HA -0.021 4.300 4.320 0.002 0.000 0.243 144 A C 0.543 178.120 177.584 -0.011 0.000 1.076 144 A CA -0.018 51.966 52.037 -0.089 0.000 0.773 144 A CB 0.162 18.943 19.000 -0.365 0.000 1.010 144 A HN 0.271 nan 8.150 nan 0.000 0.493 145 D N 0.675 121.078 120.400 0.006 0.000 2.380 145 D HA 0.187 4.828 4.640 0.002 0.000 0.212 145 D C 0.042 176.368 176.300 0.042 0.000 1.021 145 D CA 1.041 55.074 54.000 0.055 0.000 0.884 145 D CB 0.388 41.247 40.800 0.098 0.000 1.001 145 D HN 0.516 nan 8.370 nan 0.000 0.506 146 I N 1.935 122.504 120.570 -0.002 0.000 2.499 146 I HA 0.325 4.497 4.170 0.002 0.000 0.288 146 I C -0.676 175.401 176.117 -0.066 0.000 1.048 146 I CA -0.895 60.412 61.300 0.011 0.000 1.062 146 I CB 2.457 40.496 38.000 0.066 0.000 1.238 146 I HN -0.201 nan 8.210 nan 0.000 0.426 147 I N 2.160 122.691 120.570 -0.066 0.000 2.689 147 I HA 0.643 4.814 4.170 0.002 0.000 0.299 147 I C 0.042 176.115 176.117 -0.074 0.000 1.059 147 I CA -0.482 60.757 61.300 -0.102 0.000 1.055 147 I CB 2.371 40.292 38.000 -0.132 0.000 1.243 147 I HN 0.560 nan 8.210 nan 0.000 0.425 148 T N 1.170 115.676 114.554 -0.080 0.000 3.514 148 T HA 0.484 4.836 4.350 0.002 0.000 0.259 148 T C -2.566 172.047 174.700 -0.145 0.000 1.466 148 T CA -1.470 60.576 62.100 -0.090 0.000 1.562 148 T CB 0.021 68.876 68.868 -0.022 0.000 0.924 148 T HN 0.526 nan 8.240 nan 0.000 0.678 149 P HA 0.273 nan 4.420 nan 0.000 0.284 149 P C -0.207 176.996 177.300 -0.162 0.000 1.258 149 P CA -0.483 62.524 63.100 -0.155 0.000 0.824 149 P CB 1.346 32.951 31.700 -0.159 0.000 1.038 150 N N 0.765 119.386 118.700 -0.133 0.000 2.366 150 N HA 0.036 4.778 4.740 0.002 0.000 0.277 150 N C 1.083 176.544 175.510 -0.081 0.000 1.275 150 N CA -0.739 52.239 53.050 -0.120 0.000 0.964 150 N CB 0.511 38.943 38.487 -0.092 0.000 1.167 150 N HN 0.446 nan 8.380 nan 0.000 0.568 151 Q N -0.661 119.108 119.800 -0.052 0.000 2.050 151 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 151 Q C 1.799 177.792 176.000 -0.011 0.000 0.980 151 Q CA 1.467 57.248 55.803 -0.038 0.000 0.840 151 Q CB -0.210 28.515 28.738 -0.021 0.000 0.898 151 Q HN 0.728 nan 8.270 nan 0.000 0.424 152 F N 1.654 121.526 119.950 -0.130 0.000 2.091 152 F HA -0.242 4.286 4.527 0.002 0.000 0.299 152 F C 1.836 177.548 175.800 -0.146 0.000 1.103 152 F CA 2.215 60.133 58.000 -0.136 0.000 1.228 152 F CB -0.088 38.818 39.000 -0.156 0.000 0.984 152 F HN 0.172 nan 8.300 nan 0.000 0.477 153 E N -0.016 120.142 120.200 -0.070 0.000 2.077 153 E HA -0.173 4.178 4.350 0.002 0.000 0.193 153 E C 2.346 178.816 176.600 -0.216 0.000 0.989 153 E CA 1.045 57.335 56.400 -0.184 0.000 0.800 153 E CB -0.471 29.148 29.700 -0.134 0.000 0.746 153 E HN 0.486 nan 8.360 nan 0.000 0.452 154 A N 1.347 124.064 122.820 -0.170 0.000 1.972 154 A HA -0.241 4.080 4.320 0.002 0.000 0.219 154 A C 1.901 179.377 177.584 -0.181 0.000 1.169 154 A CA 1.448 53.388 52.037 -0.161 0.000 0.635 154 A CB -0.329 18.592 19.000 -0.132 0.000 0.810 154 A HN 0.171 nan 8.150 nan 0.000 0.446 155 E N -0.095 119.972 120.200 -0.221 0.000 2.028 155 E HA -0.098 4.253 4.350 0.002 0.000 0.191 155 E C 1.981 178.416 176.600 -0.275 0.000 0.988 155 E CA 0.986 57.243 56.400 -0.239 0.000 0.799 155 E CB -0.310 29.232 29.700 -0.263 0.000 0.755 155 E HN 0.565 nan 8.360 nan 0.000 0.447 156 L N 0.870 121.851 121.223 -0.403 0.000 2.013 156 L HA -0.246 4.095 4.340 0.002 0.000 0.212 156 L C 2.535 179.279 176.870 -0.209 0.000 1.073 156 L CA 1.174 55.801 54.840 -0.355 0.000 0.753 156 L CB -0.460 41.328 42.059 -0.452 0.000 0.890 156 L HN 0.223 nan 8.230 nan 0.000 0.432 157 L N -0.712 120.397 121.223 -0.190 0.000 2.093 157 L HA -0.152 4.189 4.340 0.002 0.000 0.208 157 L C 2.688 179.499 176.870 -0.099 0.000 1.085 157 L CA 1.482 56.245 54.840 -0.128 0.000 0.755 157 L CB -0.392 41.588 42.059 -0.132 0.000 0.904 157 L HN 0.379 nan 8.230 nan 0.000 0.435 158 S N -1.403 114.230 115.700 -0.111 0.000 2.486 158 S HA 0.161 4.632 4.470 0.002 0.000 0.220 158 S C 1.607 176.161 174.600 -0.077 0.000 1.011 158 S CA 0.423 58.573 58.200 -0.083 0.000 0.921 158 S CB 0.650 63.800 63.200 -0.083 0.000 0.785 158 S HN 0.481 nan 8.310 nan 0.000 0.517 159 G N 1.393 110.133 108.800 -0.100 0.000 2.176 159 G HA2 -0.226 3.735 3.960 0.002 0.000 0.253 159 G HA3 -0.226 3.735 3.960 0.002 0.000 0.253 159 G C 0.038 174.889 174.900 -0.082 0.000 0.979 159 G CA -0.027 45.020 45.100 -0.087 0.000 0.641 159 G HN 0.586 nan 8.290 nan 0.000 0.530 160 R N -0.053 120.392 120.500 -0.092 0.000 2.711 160 R HA 0.569 4.911 4.340 0.002 0.000 0.284 160 R C 0.013 176.238 176.300 -0.126 0.000 0.968 160 R CA -0.877 55.173 56.100 -0.083 0.000 0.924 160 R CB 1.725 31.989 30.300 -0.060 0.000 1.162 160 R HN 0.181 nan 8.270 nan 0.000 0.465 161 K N 2.315 122.631 120.400 -0.139 0.000 2.185 161 K HA 0.310 4.631 4.320 0.002 0.000 0.271 161 K C -0.547 175.845 176.600 -0.346 0.000 1.013 161 K CA -0.239 55.895 56.287 -0.255 0.000 0.943 161 K CB 0.694 33.021 32.500 -0.288 0.000 0.998 161 K HN 0.473 nan 8.250 nan 0.000 0.468 162 I N 4.894 125.242 120.570 -0.371 0.000 2.354 162 I HA 0.174 4.346 4.170 0.002 0.000 0.286 162 I C -0.400 175.527 176.117 -0.317 0.000 1.007 162 I CA -0.624 60.512 61.300 -0.273 0.000 1.167 162 I CB 1.228 39.145 38.000 -0.138 0.000 1.320 162 I HN 0.821 nan 8.210 nan 0.000 0.458 163 H N 2.523 121.592 119.070 -0.002 0.000 2.827 163 H HA 0.213 4.770 4.556 0.002 0.000 0.269 163 H C 0.419 175.749 175.328 0.004 0.000 1.031 163 H CA -0.154 55.896 56.048 0.004 0.000 1.202 163 H CB 0.582 30.347 29.762 0.005 0.000 1.511 163 H HN 0.597 nan 8.280 nan 0.000 0.517 164 S N -1.160 114.600 115.700 0.101 0.000 2.656 164 S HA 0.085 4.557 4.470 0.002 0.000 0.273 164 S C 0.720 175.340 174.600 0.032 0.000 1.168 164 S CA -0.931 57.307 58.200 0.064 0.000 0.817 164 S CB 2.302 65.541 63.200 0.065 0.000 1.146 164 S HN 0.197 nan 8.310 nan 0.000 0.475 165 Q N 0.325 120.139 119.800 0.024 0.000 2.135 165 Q HA -0.192 4.150 4.340 0.002 0.000 0.204 165 Q C 1.250 177.259 176.000 0.014 0.000 0.981 165 Q CA 2.336 58.148 55.803 0.015 0.000 0.856 165 Q CB -0.279 28.466 28.738 0.012 0.000 0.902 165 Q HN 0.812 nan 8.270 nan 0.000 0.425 166 E N 0.528 120.739 120.200 0.019 0.000 2.106 166 E HA -0.155 4.197 4.350 0.002 0.000 0.192 166 E C 1.836 178.447 176.600 0.018 0.000 0.984 166 E CA 1.389 57.800 56.400 0.018 0.000 0.806 166 E CB 0.010 29.721 29.700 0.019 0.000 0.750 166 E HN 0.439 nan 8.360 nan 0.000 0.458 167 E N 0.693 120.907 120.200 0.025 0.000 2.077 167 E HA -0.177 4.175 4.350 0.002 0.000 0.193 167 E C 2.150 178.747 176.600 -0.006 0.000 0.989 167 E CA 0.907 57.318 56.400 0.018 0.000 0.800 167 E CB -0.208 29.514 29.700 0.036 0.000 0.746 167 E HN 0.269 nan 8.360 nan 0.000 0.452 168 A N 1.864 124.678 122.820 -0.010 0.000 1.859 168 A HA -0.198 4.123 4.320 0.002 0.000 0.217 168 A C 2.286 179.860 177.584 -0.016 0.000 1.198 168 A CA 1.404 53.427 52.037 -0.024 0.000 0.629 168 A CB -0.877 18.112 19.000 -0.019 0.000 0.830 168 A HN 0.147 nan 8.150 nan 0.000 0.446 169 L N -1.630 119.594 121.223 0.002 0.000 2.201 169 L HA -0.128 4.213 4.340 0.002 0.000 0.212 169 L C 2.706 179.590 176.870 0.022 0.000 1.105 169 L CA 1.266 56.116 54.840 0.017 0.000 0.775 169 L CB -0.426 41.648 42.059 0.025 0.000 0.913 169 L HN 0.278 nan 8.230 nan 0.000 0.440 170 R N 0.110 120.617 120.500 0.012 0.000 2.070 170 R HA -0.103 4.239 4.340 0.002 0.000 0.233 170 R C 2.190 178.492 176.300 0.004 0.000 1.137 170 R CA 1.389 57.496 56.100 0.013 0.000 0.945 170 R CB -0.738 29.567 30.300 0.009 0.000 0.845 170 R HN 0.071 nan 8.270 nan 0.000 0.430 171 V N 0.520 120.424 119.914 -0.016 0.000 2.407 171 V HA -0.250 3.871 4.120 0.002 0.000 0.248 171 V C 2.211 178.275 176.094 -0.051 0.000 1.055 171 V CA 1.944 64.221 62.300 -0.039 0.000 1.049 171 V CB -0.407 31.378 31.823 -0.063 0.000 0.662 171 V HN 0.354 nan 8.190 nan 0.000 0.455 172 M N -0.415 119.157 119.600 -0.046 0.000 2.279 172 M HA -0.191 4.290 4.480 0.002 0.000 0.264 172 M C 1.784 178.047 176.300 -0.061 0.000 1.062 172 M CA 1.649 56.891 55.300 -0.097 0.000 1.099 172 M CB -0.491 32.070 32.600 -0.065 0.000 1.394 172 M HN 0.287 nan 8.290 nan 0.000 0.426 173 D N 0.105 120.552 120.400 0.078 0.000 2.149 173 D HA -0.076 4.566 4.640 0.002 0.000 0.201 173 D C 1.941 178.298 176.300 0.096 0.000 0.972 173 D CA 1.193 55.297 54.000 0.173 0.000 0.835 173 D CB -0.082 40.781 40.800 0.105 0.000 0.966 173 D HN 0.360 nan 8.370 nan 0.000 0.476 174 M N -0.259 119.356 119.600 0.026 0.000 2.175 174 M HA -0.076 4.405 4.480 0.002 0.000 0.264 174 M C 2.089 178.384 176.300 -0.009 0.000 1.063 174 M CA 0.915 56.219 55.300 0.007 0.000 1.119 174 M CB -0.130 32.460 32.600 -0.017 0.000 1.377 174 M HN 0.028 nan 8.290 nan 0.000 0.415 175 L N -1.072 120.115 121.223 -0.060 0.000 2.056 175 L HA -0.216 4.125 4.340 0.002 0.000 0.207 175 L C 2.610 179.437 176.870 -0.071 0.000 1.078 175 L CA 1.010 55.785 54.840 -0.107 0.000 0.749 175 L CB -1.128 40.813 42.059 -0.198 0.000 0.901 175 L HN 0.364 nan 8.230 nan 0.000 0.433 176 H N -0.250 118.814 119.070 -0.010 0.000 2.422 176 H HA -0.132 4.425 4.556 0.002 0.000 0.298 176 H C 2.601 177.930 175.328 0.000 0.000 1.098 176 H CA 1.783 57.830 56.048 -0.003 0.000 1.315 176 H CB -0.115 29.647 29.762 0.001 0.000 1.382 176 H HN 0.427 nan 8.280 nan 0.000 0.523 177 S N 0.188 115.964 115.700 0.127 0.000 2.428 177 S HA -0.078 4.394 4.470 0.002 0.000 0.230 177 S C 2.084 176.711 174.600 0.045 0.000 1.014 177 S CA 0.521 58.763 58.200 0.069 0.000 0.957 177 S CB -0.299 62.930 63.200 0.048 0.000 0.784 177 S HN 0.260 nan 8.310 nan 0.000 0.499 178 M N 0.877 120.496 119.600 0.032 0.000 2.557 178 M HA 0.183 4.665 4.480 0.002 0.000 0.259 178 M C 1.864 178.181 176.300 0.029 0.000 1.086 178 M CA 1.069 56.381 55.300 0.020 0.000 1.096 178 M CB -0.191 32.410 32.600 0.003 0.000 1.424 178 M HN 0.732 nan 8.290 nan 0.000 0.488 179 G N -0.430 108.397 108.800 0.044 0.000 4.025 179 G HA2 -0.087 3.874 3.960 0.002 0.000 0.195 179 G HA3 -0.087 3.874 3.960 0.002 0.000 0.195 179 G C -2.385 172.555 174.900 0.067 0.000 1.546 179 G CA -0.764 44.367 45.100 0.051 0.000 1.007 179 G HN 0.275 nan 8.290 nan 0.000 0.388 180 P HA 0.242 nan 4.420 nan 0.000 0.261 180 P C -0.439 176.970 177.300 0.182 0.000 1.183 180 P CA 0.454 63.591 63.100 0.061 0.000 0.761 180 P CB 0.876 32.565 31.700 -0.017 0.000 0.785 181 D N 0.989 121.488 120.400 0.166 0.000 2.277 181 D HA -0.014 4.628 4.640 0.002 0.000 0.208 181 D C 0.277 176.744 176.300 0.277 0.000 0.962 181 D CA 1.371 55.495 54.000 0.206 0.000 0.865 181 D CB 0.163 41.024 40.800 0.102 0.000 0.939 181 D HN 0.344 nan 8.370 nan 0.000 0.510 182 T N 0.493 115.169 114.554 0.203 0.000 2.841 182 T HA 0.506 4.857 4.350 0.002 0.000 0.285 182 T C -0.392 174.347 174.700 0.065 0.000 0.991 182 T CA -0.568 61.640 62.100 0.180 0.000 0.966 182 T CB 2.658 71.604 68.868 0.130 0.000 0.962 182 T HN -0.347 nan 8.240 nan 0.000 0.438 183 V N 3.779 123.700 119.914 0.011 0.000 2.531 183 V HA 0.636 4.758 4.120 0.002 0.000 0.301 183 V C -0.663 175.408 176.094 -0.038 0.000 1.034 183 V CA -0.734 61.492 62.300 -0.122 0.000 0.865 183 V CB 2.069 33.670 31.823 -0.370 0.000 0.995 183 V HN 0.710 nan 8.190 nan 0.000 0.424 184 V N 5.971 125.864 119.914 -0.034 0.000 2.525 184 V HA 0.483 4.604 4.120 0.002 0.000 0.299 184 V C -0.298 175.736 176.094 -0.099 0.000 1.034 184 V CA -0.404 61.890 62.300 -0.010 0.000 0.863 184 V CB 2.074 33.956 31.823 0.100 0.000 0.999 184 V HN 0.723 nan 8.190 nan 0.000 0.423 185 I N 4.612 125.119 120.570 -0.104 0.000 2.308 185 I HA 0.135 4.307 4.170 0.002 0.000 0.293 185 I C 1.667 177.651 176.117 -0.222 0.000 1.078 185 I CA -0.015 61.197 61.300 -0.147 0.000 1.292 185 I CB 1.646 39.587 38.000 -0.099 0.000 1.423 185 I HN 0.838 nan 8.210 nan 0.000 0.493 186 T N 0.853 115.184 114.554 -0.371 0.000 3.163 186 T HA 0.036 4.387 4.350 0.002 0.000 0.260 186 T C 0.467 174.963 174.700 -0.339 0.000 1.156 186 T CA 0.248 61.981 62.100 -0.610 0.000 1.072 186 T CB -0.288 68.027 68.868 -0.922 0.000 0.937 186 T HN 0.657 nan 8.240 nan 0.000 0.528 187 S N -0.332 115.252 115.700 -0.193 0.000 2.678 187 S HA 0.544 5.016 4.470 0.002 0.000 0.290 187 S C -0.972 173.584 174.600 -0.074 0.000 1.047 187 S CA -0.582 57.553 58.200 -0.109 0.000 0.851 187 S CB 1.192 64.327 63.200 -0.108 0.000 1.058 187 S HN 1.043 nan 8.310 nan 0.000 0.451 188 S N 0.035 115.713 115.700 -0.038 0.000 2.588 188 S HA 0.635 5.106 4.470 0.002 0.000 0.269 188 S C -1.259 173.344 174.600 0.004 0.000 1.157 188 S CA -0.818 57.370 58.200 -0.020 0.000 0.824 188 S CB 1.347 64.536 63.200 -0.019 0.000 1.126 188 S HN 0.579 nan 8.310 nan 0.000 0.464 189 D N 1.052 121.461 120.400 0.015 0.000 2.319 189 D HA 0.229 4.871 4.640 0.002 0.000 0.230 189 D C 0.505 176.829 176.300 0.040 0.000 1.094 189 D CA 0.024 54.044 54.000 0.034 0.000 0.856 189 D CB -0.238 40.587 40.800 0.043 0.000 0.915 189 D HN 0.451 nan 8.370 nan 0.000 0.517 190 L N 2.412 123.654 121.223 0.032 0.000 2.506 190 L HA 0.085 4.426 4.340 0.002 0.000 0.281 190 L C -1.726 175.170 176.870 0.043 0.000 1.228 190 L CA -0.995 53.866 54.840 0.035 0.000 0.850 190 L CB -0.215 41.858 42.059 0.025 0.000 1.110 190 L HN -0.146 nan 8.230 nan 0.000 0.496 191 P HA 0.111 nan 4.420 nan 0.000 0.282 191 P C -0.990 176.326 177.300 0.026 0.000 1.249 191 P CA -0.416 62.707 63.100 0.040 0.000 0.806 191 P CB 1.806 33.525 31.700 0.032 0.000 0.984 192 S N 2.094 117.808 115.700 0.024 0.000 2.503 192 S HA 0.521 4.993 4.470 0.002 0.000 0.301 192 S C -1.813 172.743 174.600 -0.073 0.000 1.087 192 S CA -1.821 56.362 58.200 -0.029 0.000 1.042 192 S CB 0.852 64.027 63.200 -0.041 0.000 1.043 192 S HN 0.171 nan 8.310 nan 0.000 0.489 193 P HA -0.023 nan 4.420 nan 0.000 0.225 193 P C 0.941 178.155 177.300 -0.142 0.000 1.148 193 P CA 0.772 63.814 63.100 -0.096 0.000 0.779 193 P CB 0.145 31.792 31.700 -0.088 0.000 0.780 194 Q N -0.788 118.846 119.800 -0.277 0.000 2.378 194 Q HA 0.211 4.553 4.340 0.002 0.000 0.205 194 Q C 1.061 176.927 176.000 -0.224 0.000 0.954 194 Q CA 1.023 56.578 55.803 -0.414 0.000 0.901 194 Q CB 0.067 28.171 28.738 -1.057 0.000 0.981 194 Q HN 0.234 nan 8.270 nan 0.000 0.483 195 G N 0.208 108.966 108.800 -0.071 0.000 2.339 195 G HA2 -0.095 3.866 3.960 0.002 0.000 0.381 195 G HA3 -0.095 3.866 3.960 0.002 0.000 0.381 195 G C 0.215 175.219 174.900 0.173 0.000 1.400 195 G CA -0.163 44.994 45.100 0.095 0.000 1.002 195 G HN 0.036 nan 8.290 nan 0.000 0.633 196 S N -1.074 114.710 115.700 0.139 0.000 2.447 196 S HA -0.105 4.367 4.470 0.002 0.000 0.233 196 S C 1.381 176.070 174.600 0.149 0.000 1.006 196 S CA 1.425 59.698 58.200 0.122 0.000 0.957 196 S CB -0.469 62.780 63.200 0.082 0.000 0.773 196 S HN 1.298 nan 8.310 nan 0.000 0.507 197 N N -0.180 118.629 118.700 0.181 0.000 2.509 197 N HA 0.182 4.923 4.740 0.002 0.000 0.239 197 N C -0.968 174.496 175.510 -0.076 0.000 1.215 197 N CA -0.415 52.674 53.050 0.065 0.000 0.882 197 N CB -0.256 38.236 38.487 0.008 0.000 1.189 197 N HN 0.344 nan 8.380 nan 0.000 0.490 198 Y N 0.251 120.569 120.300 0.030 0.000 2.545 198 Y HA 0.481 5.033 4.550 0.003 0.000 0.348 198 Y C -0.465 175.450 175.900 0.024 0.000 1.002 198 Y CA -1.435 56.680 58.100 0.026 0.000 1.039 198 Y CB 1.666 40.137 38.460 0.018 0.000 1.271 198 Y HN 0.065 nan 8.280 nan 0.000 0.467 199 L N 1.524 122.837 121.223 0.149 0.000 2.354 199 L HA 0.855 5.196 4.340 0.002 0.000 0.269 199 L C -1.583 175.348 176.870 0.101 0.000 1.005 199 L CA -0.685 54.209 54.840 0.090 0.000 0.819 199 L CB 1.735 43.816 42.059 0.038 0.000 1.311 199 L HN 0.499 nan 8.230 nan 0.000 0.423 200 I N 3.324 123.932 120.570 0.063 0.000 2.404 200 I HA 0.559 4.731 4.170 0.002 0.000 0.293 200 I C -0.667 175.463 176.117 0.022 0.000 0.992 200 I CA -0.944 60.387 61.300 0.051 0.000 1.149 200 I CB 2.029 40.053 38.000 0.040 0.000 1.315 200 I HN 0.410 nan 8.210 nan 0.000 0.446 201 V N 7.359 127.293 119.914 0.034 0.000 2.513 201 V HA 0.530 4.651 4.120 0.002 0.000 0.299 201 V C -0.221 175.890 176.094 0.028 0.000 1.035 201 V CA -0.531 61.780 62.300 0.019 0.000 0.889 201 V CB 2.098 33.969 31.823 0.081 0.000 0.988 201 V HN 0.466 nan 8.190 nan 0.000 0.440 202 L N 3.550 124.779 121.223 0.010 0.000 2.408 202 L HA 0.900 5.241 4.340 0.002 0.000 0.268 202 L C 0.210 177.097 176.870 0.028 0.000 0.986 202 L CA -0.348 54.503 54.840 0.019 0.000 0.820 202 L CB 2.346 44.407 42.059 0.003 0.000 1.303 202 L HN 0.766 nan 8.230 nan 0.000 0.411 203 G N 0.210 109.040 108.800 0.050 0.000 2.571 203 G HA2 0.607 4.569 3.960 0.002 0.000 0.304 203 G HA3 0.607 4.569 3.960 0.002 0.000 0.304 203 G C -1.689 173.260 174.900 0.081 0.000 1.314 203 G CA -0.416 44.726 45.100 0.069 0.000 0.975 203 G HN 0.389 nan 8.290 nan 0.000 0.485 204 S N 0.075 115.842 115.700 0.113 0.000 2.619 204 S HA 0.607 5.079 4.470 0.002 0.000 0.280 204 S C -1.073 173.677 174.600 0.251 0.000 1.150 204 S CA -0.623 57.689 58.200 0.187 0.000 0.978 204 S CB 1.744 65.124 63.200 0.300 0.000 1.041 204 S HN 0.772 nan 8.310 nan 0.000 0.485 205 Q N 3.462 123.349 119.800 0.145 0.000 2.292 205 Q HA 0.448 4.790 4.340 0.002 0.000 0.270 205 Q C -1.032 174.953 176.000 -0.026 0.000 1.024 205 Q CA -0.720 55.149 55.803 0.110 0.000 0.768 205 Q CB 1.441 30.236 28.738 0.096 0.000 1.250 205 Q HN 0.751 nan 8.270 nan 0.000 0.447 206 R N 3.645 124.079 120.500 -0.111 0.000 2.254 206 R HA 0.499 4.841 4.340 0.002 0.000 0.318 206 R C -0.777 175.495 176.300 -0.047 0.000 1.031 206 R CA -0.043 55.962 56.100 -0.158 0.000 0.905 206 R CB 0.615 30.748 30.300 -0.278 0.000 1.050 206 R HN 0.858 nan 8.270 nan 0.000 0.456 213 S N -0.506 115.194 115.700 -0.001 0.000 2.549 213 S HA 0.407 4.879 4.470 0.002 0.000 0.283 213 S C 0.511 175.108 174.600 -0.006 0.000 1.320 213 S CA -0.405 57.793 58.200 -0.004 0.000 1.058 213 S CB 2.142 65.340 63.200 -0.003 0.000 0.882 213 S HN 1.370 nan 8.310 nan 0.000 0.498 214 V N 5.441 125.348 119.914 -0.011 0.000 2.218 214 V HA 0.443 4.565 4.120 0.002 0.000 0.261 214 V C 0.164 176.244 176.094 -0.024 0.000 1.142 214 V CA -0.480 61.809 62.300 -0.018 0.000 0.965 214 V CB -0.323 31.488 31.823 -0.021 0.000 1.190 214 V HN 0.927 nan 8.190 nan 0.000 0.478 215 V N 4.872 124.773 119.914 -0.021 0.000 3.036 215 V HA 0.738 4.860 4.120 0.002 0.000 0.308 215 V C -0.138 175.934 176.094 -0.036 0.000 1.070 215 V CA -0.709 61.578 62.300 -0.022 0.000 1.056 215 V CB 1.681 33.497 31.823 -0.011 0.000 1.084 215 V HN 0.786 nan 8.190 nan 0.000 0.471 216 M N 2.963 122.543 119.600 -0.033 0.000 2.151 216 M HA 0.480 4.961 4.480 0.002 0.000 0.290 216 M C -0.741 175.550 176.300 -0.016 0.000 0.965 216 M CA -0.250 55.023 55.300 -0.045 0.000 0.930 216 M CB 1.254 33.823 32.600 -0.052 0.000 1.560 216 M HN 1.018 nan 8.290 nan 0.000 0.438 217 E N 4.635 124.834 120.200 -0.002 0.000 2.175 217 E HA 0.651 5.003 4.350 0.002 0.000 0.278 217 E C -1.140 175.479 176.600 0.031 0.000 0.969 217 E CA -0.517 55.892 56.400 0.015 0.000 0.796 217 E CB 1.165 30.879 29.700 0.023 0.000 1.104 217 E HN 0.679 nan 8.360 nan 0.000 0.395 218 R N 3.617 124.135 120.500 0.029 0.000 2.686 218 R HA 0.526 4.868 4.340 0.002 0.000 0.283 218 R C -0.929 175.390 176.300 0.031 0.000 0.978 218 R CA -0.871 55.253 56.100 0.040 0.000 0.897 218 R CB 1.418 31.741 30.300 0.037 0.000 1.192 218 R HN 0.637 nan 8.270 nan 0.000 0.457 219 I N -1.508 119.084 120.570 0.037 0.000 2.994 219 I HA 0.683 4.855 4.170 0.002 0.000 0.306 219 I C -0.956 175.179 176.117 0.030 0.000 1.195 219 I CA -1.082 60.236 61.300 0.029 0.000 1.001 219 I CB 2.198 40.216 38.000 0.030 0.000 1.244 219 I HN 0.629 nan 8.210 nan 0.000 0.437 220 R N 4.412 124.925 120.500 0.022 0.000 2.795 220 R HA 0.928 5.269 4.340 0.002 0.000 0.275 220 R C -1.846 174.468 176.300 0.023 0.000 0.981 220 R CA -0.733 55.381 56.100 0.023 0.000 0.917 220 R CB 2.075 32.383 30.300 0.015 0.000 1.202 220 R HN 0.815 nan 8.270 nan 0.000 0.469 221 M N 1.680 121.302 119.600 0.036 0.000 2.446 221 M HA 0.326 4.807 4.480 0.002 0.000 0.294 221 M C -1.629 174.707 176.300 0.060 0.000 1.158 221 M CA -0.747 54.578 55.300 0.042 0.000 0.899 221 M CB 2.829 35.462 32.600 0.055 0.000 1.687 221 M HN 0.694 nan 8.290 nan 0.000 0.455 222 D N 2.873 123.315 120.400 0.071 0.000 2.460 222 D HA 0.525 5.166 4.640 0.002 0.000 0.232 222 D C -0.955 175.521 176.300 0.295 0.000 1.079 222 D CA -0.092 53.991 54.000 0.138 0.000 0.864 222 D CB 1.207 42.003 40.800 -0.008 0.000 1.048 222 D HN 0.341 nan 8.370 nan 0.000 0.523 223 I N 2.900 123.635 120.570 0.274 0.000 2.359 223 I HA 0.271 4.442 4.170 0.002 0.000 0.294 223 I C 0.269 176.360 176.117 -0.043 0.000 0.987 223 I CA -1.153 60.240 61.300 0.155 0.000 1.225 223 I CB 0.867 38.917 38.000 0.084 0.000 1.366 223 I HN 0.162 nan 8.210 nan 0.000 0.466 224 R N 5.997 126.306 120.500 -0.318 0.000 2.343 224 R HA 0.207 4.549 4.340 0.002 0.000 0.326 224 R C -0.423 175.674 176.300 -0.339 0.000 1.055 224 R CA -0.405 55.223 56.100 -0.787 0.000 0.961 224 R CB -0.490 29.482 30.300 -0.548 0.000 0.978 224 R HN 0.499 nan 8.270 nan 0.000 0.443 225 K N 1.548 121.767 120.400 -0.302 0.000 2.527 225 K HA 0.075 4.396 4.320 0.002 0.000 0.278 225 K C -0.288 176.282 176.600 -0.050 0.000 0.981 225 K CA 0.178 56.402 56.287 -0.105 0.000 1.009 225 K CB 0.678 33.140 32.500 -0.062 0.000 0.895 225 K HN 0.314 nan 8.250 nan 0.000 0.493 226 V N 2.539 122.476 119.914 0.038 0.000 2.581 226 V HA 0.025 4.147 4.120 0.002 0.000 0.303 226 V C -0.229 175.915 176.094 0.083 0.000 1.041 226 V CA -0.626 61.725 62.300 0.085 0.000 0.907 226 V CB 1.763 33.696 31.823 0.183 0.000 0.994 226 V HN 0.728 nan 8.190 nan 0.000 0.442 227 D N 3.509 123.941 120.400 0.053 0.000 2.671 227 D HA 0.529 5.170 4.640 0.002 0.000 0.228 227 D C -0.063 176.219 176.300 -0.030 0.000 1.102 227 D CA 0.685 54.699 54.000 0.022 0.000 1.044 227 D CB -0.135 40.676 40.800 0.019 0.000 1.113 227 D HN 0.853 nan 8.370 nan 0.000 0.480 228 A N 0.685 123.444 122.820 -0.103 0.000 2.550 228 A HA 0.379 4.701 4.320 0.002 0.000 0.295 228 A C -1.538 175.733 177.584 -0.522 0.000 1.001 228 A CA -0.721 51.128 52.037 -0.314 0.000 0.660 228 A CB 0.826 19.551 19.000 -0.458 0.000 1.308 228 A HN 0.006 nan 8.150 nan 0.000 0.426 229 V N 2.007 121.611 119.914 -0.516 0.000 2.350 229 V HA 0.565 4.687 4.120 0.002 0.000 0.276 229 V C -0.809 174.906 176.094 -0.631 0.000 1.028 229 V CA 0.062 62.085 62.300 -0.462 0.000 0.860 229 V CB 0.350 32.018 31.823 -0.258 0.000 0.990 229 V HN 0.614 nan 8.190 nan 0.000 0.453 230 F N 3.963 123.845 119.950 -0.112 0.000 2.440 230 F HA 0.699 5.227 4.527 0.002 0.000 0.328 230 F C 0.197 175.903 175.800 -0.157 0.000 1.070 230 F CA -0.855 57.086 58.000 -0.099 0.000 1.011 230 F CB 1.643 40.607 39.000 -0.060 0.000 1.226 230 F HN 0.130 nan 8.300 nan 0.000 0.491 231 V N 0.657 120.597 119.914 0.045 0.000 2.540 231 V HA 0.669 4.791 4.120 0.002 0.000 0.302 231 V C 0.404 176.490 176.094 -0.013 0.000 1.035 231 V CA -0.222 61.991 62.300 -0.145 0.000 0.873 231 V CB 0.910 32.427 31.823 -0.510 0.000 0.992 231 V HN 1.015 nan 8.190 nan 0.000 0.428 232 G N 3.540 112.317 108.800 -0.039 0.000 2.213 232 G HA2 -0.301 3.660 3.960 0.002 0.000 0.226 232 G HA3 -0.301 3.660 3.960 0.002 0.000 0.226 232 G C 0.904 175.833 174.900 0.048 0.000 0.992 232 G CA 0.792 45.907 45.100 0.026 0.000 0.632 232 G HN 0.939 nan 8.290 nan 0.000 0.511 233 T N -0.764 113.817 114.554 0.046 0.000 2.833 233 T HA 0.158 4.509 4.350 0.002 0.000 0.269 233 T C 2.457 177.214 174.700 0.095 0.000 1.054 233 T CA 1.881 64.012 62.100 0.053 0.000 1.135 233 T CB -0.570 68.318 68.868 0.034 0.000 0.869 233 T HN 1.187 nan 8.240 nan 0.000 0.466 234 G N 1.831 110.666 108.800 0.058 0.000 2.402 234 G HA2 -0.171 3.790 3.960 0.002 0.000 0.216 234 G HA3 -0.171 3.790 3.960 0.002 0.000 0.216 234 G C 1.325 176.291 174.900 0.110 0.000 1.162 234 G CA 0.832 45.971 45.100 0.064 0.000 0.777 234 G HN 0.441 nan 8.290 nan 0.000 0.539 235 D N 0.309 120.755 120.400 0.078 0.000 2.117 235 D HA -0.102 4.539 4.640 0.002 0.000 0.197 235 D C 2.382 178.734 176.300 0.087 0.000 0.987 235 D CA 0.645 54.693 54.000 0.079 0.000 0.829 235 D CB -0.278 40.559 40.800 0.063 0.000 0.961 235 D HN 0.272 nan 8.370 nan 0.000 0.460 236 L N -0.046 121.230 121.223 0.089 0.000 2.056 236 L HA -0.055 4.286 4.340 0.002 0.000 0.207 236 L C 2.140 179.050 176.870 0.067 0.000 1.078 236 L CA 1.228 56.105 54.840 0.062 0.000 0.749 236 L CB -0.666 41.421 42.059 0.047 0.000 0.901 236 L HN -0.069 nan 8.230 nan 0.000 0.433 237 F N 0.076 120.027 119.950 0.001 0.000 2.095 237 F HA -0.249 4.279 4.527 0.002 0.000 0.298 237 F C 2.313 178.116 175.800 0.004 0.000 1.104 237 F CA 1.782 59.788 58.000 0.009 0.000 1.232 237 F CB -0.288 38.713 39.000 0.002 0.000 0.987 237 F HN 0.168 nan 8.300 nan 0.000 0.475 238 A N 0.159 123.160 122.820 0.302 0.000 1.902 238 A HA -0.081 4.241 4.320 0.002 0.000 0.217 238 A C 2.325 179.923 177.584 0.024 0.000 1.181 238 A CA 1.672 53.817 52.037 0.181 0.000 0.623 238 A CB -1.486 17.584 19.000 0.118 0.000 0.818 238 A HN 0.496 nan 8.150 nan 0.000 0.443 239 A N -0.957 121.848 122.820 -0.026 0.000 1.873 239 A HA -0.077 4.245 4.320 0.002 0.000 0.215 239 A C 2.145 179.592 177.584 -0.229 0.000 1.186 239 A CA 1.955 53.907 52.037 -0.142 0.000 0.616 239 A CB -0.455 18.478 19.000 -0.112 0.000 0.823 239 A HN 0.404 nan 8.150 nan 0.000 0.442 240 M N -0.987 118.515 119.600 -0.162 0.000 2.175 240 M HA -0.047 4.435 4.480 0.002 0.000 0.264 240 M C 2.126 178.355 176.300 -0.117 0.000 1.063 240 M CA 1.046 56.247 55.300 -0.165 0.000 1.119 240 M CB -1.467 31.121 32.600 -0.020 0.000 1.377 240 M HN 0.440 nan 8.290 nan 0.000 0.415 241 L N 0.573 121.731 121.223 -0.109 0.000 2.012 241 L HA -0.158 4.183 4.340 0.002 0.000 0.210 241 L C 2.316 179.166 176.870 -0.034 0.000 1.073 241 L CA 1.511 56.340 54.840 -0.019 0.000 0.748 241 L CB -0.868 41.224 42.059 0.055 0.000 0.891 241 L HN 0.276 nan 8.230 nan 0.000 0.431 242 L N -0.783 120.352 121.223 -0.145 0.000 2.012 242 L HA -0.232 4.110 4.340 0.002 0.000 0.210 242 L C 2.477 179.096 176.870 -0.417 0.000 1.073 242 L CA 1.805 56.474 54.840 -0.284 0.000 0.748 242 L CB -0.508 41.289 42.059 -0.436 0.000 0.891 242 L HN 0.358 nan 8.230 nan 0.000 0.431 243 A N -0.670 121.808 122.820 -0.571 0.000 1.902 243 A HA -0.249 4.073 4.320 0.002 0.000 0.217 243 A C 1.826 179.189 177.584 -0.368 0.000 1.181 243 A CA 1.815 53.460 52.037 -0.653 0.000 0.623 243 A CB -1.158 17.295 19.000 -0.912 0.000 0.818 243 A HN 0.730 nan 8.150 nan 0.000 0.443 244 W N 0.283 121.581 121.300 -0.003 0.000 2.523 244 W HA -0.036 4.625 4.660 0.002 0.000 0.278 244 W C 2.681 179.251 176.519 0.085 0.000 1.236 244 W CA 1.165 58.544 57.345 0.056 0.000 1.306 244 W CB -0.299 29.199 29.460 0.063 0.000 1.101 244 W HN 0.455 nan 8.180 nan 0.000 0.577 245 T N -3.021 111.684 114.554 0.251 0.000 2.867 245 T HA -0.273 4.079 4.350 0.002 0.000 0.268 245 T C 1.444 176.267 174.700 0.205 0.000 1.057 245 T CA 1.686 63.917 62.100 0.219 0.000 1.136 245 T CB -0.699 68.281 68.868 0.186 0.000 0.874 245 T HN 0.215 nan 8.240 nan 0.000 0.466 246 H N 1.762 120.900 119.070 0.112 0.000 2.357 246 H HA 0.133 4.690 4.556 0.002 0.000 0.301 246 H C 2.071 177.460 175.328 0.102 0.000 1.082 246 H CA 1.479 57.627 56.048 0.166 0.000 1.342 246 H CB -0.027 29.839 29.762 0.172 0.000 1.389 246 H HN 0.356 nan 8.280 nan 0.000 0.511 247 K N -0.910 119.470 120.400 -0.034 0.000 2.305 247 K HA 0.011 4.332 4.320 0.002 0.000 0.199 247 K C -0.161 176.225 176.600 -0.357 0.000 1.047 247 K CA 0.486 56.641 56.287 -0.221 0.000 0.976 247 K CB 0.472 32.858 32.500 -0.191 0.000 0.765 247 K HN 0.428 nan 8.250 nan 0.000 0.474 248 H N -0.117 119.043 119.070 0.150 0.000 2.380 248 H HA 0.183 4.741 4.556 0.002 0.000 0.231 248 H C -2.263 173.119 175.328 0.089 0.000 1.415 248 H CA -2.186 53.926 56.048 0.107 0.000 1.433 248 H CB 0.988 30.821 29.762 0.118 0.000 1.544 248 H HN -0.063 nan 8.280 nan 0.000 0.503 249 P HA -0.203 nan 4.420 nan 0.000 0.214 249 P C 0.429 177.790 177.300 0.101 0.000 1.164 249 P CA 1.509 64.662 63.100 0.090 0.000 0.942 249 P CB 0.371 32.095 31.700 0.040 0.000 0.791 250 N N -0.347 118.405 118.700 0.086 0.000 3.040 250 N HA 0.107 4.848 4.740 0.002 0.000 0.305 250 N C -0.347 175.205 175.510 0.070 0.000 1.611 250 N CA 0.068 53.161 53.050 0.072 0.000 1.049 250 N CB -0.439 38.078 38.487 0.049 0.000 1.342 250 N HN 0.077 nan 8.380 nan 0.000 0.497 251 N N 1.526 120.281 118.700 0.091 0.000 2.700 251 N HA 0.065 4.807 4.740 0.002 0.000 0.242 251 N C 0.703 176.258 175.510 0.075 0.000 1.541 251 N CA -0.270 52.821 53.050 0.069 0.000 0.764 251 N CB 0.364 38.893 38.487 0.070 0.000 1.319 251 N HN 0.124 nan 8.380 nan 0.000 0.518 252 L N 1.531 122.798 121.223 0.073 0.000 2.137 252 L HA -0.112 4.229 4.340 0.002 0.000 0.213 252 L C 2.243 179.145 176.870 0.053 0.000 1.085 252 L CA 1.951 56.839 54.840 0.079 0.000 0.760 252 L CB -0.148 41.957 42.059 0.077 0.000 0.893 252 L HN 0.389 nan 8.230 nan 0.000 0.434 253 K N -1.166 119.248 120.400 0.022 0.000 1.973 253 K HA -0.166 4.156 4.320 0.002 0.000 0.212 253 K C 1.914 178.488 176.600 -0.043 0.000 1.047 253 K CA 2.174 58.456 56.287 -0.008 0.000 0.937 253 K CB -0.281 32.206 32.500 -0.021 0.000 0.721 253 K HN 0.229 nan 8.250 nan 0.000 0.440 254 V N 1.381 121.247 119.914 -0.080 0.000 2.343 254 V HA -0.252 3.869 4.120 0.002 0.000 0.247 254 V C 2.442 178.459 176.094 -0.128 0.000 1.051 254 V CA 2.018 64.214 62.300 -0.173 0.000 1.036 254 V CB -0.762 30.856 31.823 -0.342 0.000 0.654 254 V HN 0.544 nan 8.190 nan 0.000 0.451 255 A N -1.334 121.501 122.820 0.024 0.000 1.972 255 A HA -0.252 4.069 4.320 0.002 0.000 0.219 255 A C 2.286 179.893 177.584 0.039 0.000 1.169 255 A CA 2.207 54.330 52.037 0.142 0.000 0.635 255 A CB -0.941 18.198 19.000 0.231 0.000 0.810 255 A HN 0.606 nan 8.150 nan 0.000 0.446 256 C N -1.295 118.011 119.300 0.010 0.000 2.485 256 C HA 0.050 4.511 4.460 0.002 0.000 0.278 256 C C 2.553 177.497 174.990 -0.076 0.000 1.356 256 C CA 0.767 59.782 59.018 -0.005 0.000 1.747 256 C CB -1.009 26.771 27.740 0.066 0.000 2.001 256 C HN 0.697 nan 8.230 nan 0.000 0.501 257 E N 0.951 121.088 120.200 -0.105 0.000 2.077 257 E HA -0.181 4.170 4.350 0.002 0.000 0.193 257 E C 2.150 178.616 176.600 -0.223 0.000 0.989 257 E CA 1.148 57.462 56.400 -0.144 0.000 0.800 257 E CB 0.031 29.641 29.700 -0.149 0.000 0.746 257 E HN 0.583 nan 8.360 nan 0.000 0.452 258 K N -0.312 119.876 120.400 -0.354 0.000 2.155 258 K HA -0.034 4.287 4.320 0.002 0.000 0.203 258 K C 2.199 178.574 176.600 -0.376 0.000 1.052 258 K CA 1.239 57.182 56.287 -0.573 0.000 0.948 258 K CB 0.005 31.716 32.500 -1.315 0.000 0.728 258 K HN 0.051 nan 8.250 nan 0.000 0.448 259 T N 1.161 115.571 114.554 -0.241 0.000 2.708 259 T HA -0.098 4.253 4.350 0.002 0.000 0.266 259 T C 2.024 176.570 174.700 -0.257 0.000 1.037 259 T CA 1.125 63.111 62.100 -0.189 0.000 1.146 259 T CB -0.106 68.506 68.868 -0.428 0.000 0.865 259 T HN -0.063 nan 8.240 nan 0.000 0.435 260 V N 1.221 121.004 119.914 -0.218 0.000 2.453 260 V HA -0.108 4.013 4.120 0.002 0.000 0.247 260 V C 2.679 178.710 176.094 -0.105 0.000 1.048 260 V CA 1.500 63.737 62.300 -0.105 0.000 1.049 260 V CB -0.575 31.242 31.823 -0.010 0.000 0.672 260 V HN 0.416 nan 8.190 nan 0.000 0.457 261 S N -0.290 115.320 115.700 -0.151 0.000 2.368 261 S HA -0.202 4.270 4.470 0.002 0.000 0.225 261 S C 2.110 176.583 174.600 -0.211 0.000 1.030 261 S CA 1.955 60.028 58.200 -0.212 0.000 0.999 261 S CB -0.381 62.718 63.200 -0.168 0.000 0.844 261 S HN 0.666 nan 8.310 nan 0.000 0.459 262 T N 2.958 117.476 114.554 -0.060 0.000 2.684 262 T HA -0.040 4.311 4.350 0.002 0.000 0.267 262 T C 1.706 176.404 174.700 -0.004 0.000 1.036 262 T CA 0.877 63.010 62.100 0.055 0.000 1.148 262 T CB -0.335 68.602 68.868 0.114 0.000 0.863 262 T HN 0.126 nan 8.240 nan 0.000 0.436 263 L N 0.567 121.760 121.223 -0.050 0.000 2.083 263 L HA -0.101 4.241 4.340 0.002 0.000 0.209 263 L C 2.327 179.127 176.870 -0.115 0.000 1.083 263 L CA 1.970 56.770 54.840 -0.068 0.000 0.752 263 L CB -1.293 40.748 42.059 -0.031 0.000 0.899 263 L HN 0.433 nan 8.230 nan 0.000 0.433 264 H N -0.850 118.095 119.070 -0.209 0.000 2.293 264 H HA -0.171 4.387 4.556 0.003 0.000 0.300 264 H C 2.336 177.542 175.328 -0.203 0.000 1.082 264 H CA 2.087 57.987 56.048 -0.246 0.000 1.308 264 H CB 0.097 29.659 29.762 -0.332 0.000 1.375 264 H HN 0.337 nan 8.280 nan 0.000 0.495 265 H N -0.650 118.369 119.070 -0.084 0.000 2.353 265 H HA -0.096 4.462 4.556 0.003 0.000 0.300 265 H C 2.663 177.896 175.328 -0.159 0.000 1.090 265 H CA 1.473 57.450 56.048 -0.119 0.000 1.327 265 H CB -0.614 29.143 29.762 -0.009 0.000 1.383 265 H HN 0.279 nan 8.280 nan 0.000 0.508 266 V N 1.363 121.265 119.914 -0.020 0.000 2.332 266 V HA -0.227 3.895 4.120 0.002 0.000 0.248 266 V C 2.796 178.777 176.094 -0.188 0.000 1.055 266 V CA 1.457 63.705 62.300 -0.086 0.000 1.038 266 V CB -0.620 31.149 31.823 -0.090 0.000 0.651 266 V HN 0.241 nan 8.190 nan 0.000 0.450 267 L N -0.975 120.068 121.223 -0.300 0.000 2.179 267 L HA -0.125 4.216 4.340 0.002 0.000 0.208 267 L C 2.587 179.293 176.870 -0.273 0.000 1.096 267 L CA 0.911 55.490 54.840 -0.435 0.000 0.779 267 L CB -0.472 41.221 42.059 -0.610 0.000 0.922 267 L HN 0.302 nan 8.230 nan 0.000 0.443 268 Q N 0.533 120.156 119.800 -0.295 0.000 2.050 268 Q HA -0.215 4.127 4.340 0.002 0.000 0.202 268 Q C 2.272 178.214 176.000 -0.097 0.000 0.980 268 Q CA 1.678 57.351 55.803 -0.217 0.000 0.840 268 Q CB -0.181 28.374 28.738 -0.304 0.000 0.898 268 Q HN 0.235 nan 8.270 nan 0.000 0.424 269 R N -1.096 119.354 120.500 -0.083 0.000 2.120 269 R HA -0.101 4.241 4.340 0.002 0.000 0.234 269 R C 1.820 178.105 176.300 -0.024 0.000 1.123 269 R CA 1.764 57.840 56.100 -0.039 0.000 0.975 269 R CB -0.171 30.110 30.300 -0.031 0.000 0.866 269 R HN 0.260 nan 8.270 nan 0.000 0.446 270 T N 0.973 115.501 114.554 -0.042 0.000 2.770 270 T HA -0.095 4.256 4.350 0.002 0.000 0.263 270 T C 1.593 176.347 174.700 0.090 0.000 1.039 270 T CA 1.077 63.190 62.100 0.021 0.000 1.142 270 T CB -0.151 68.718 68.868 0.002 0.000 0.868 270 T HN 0.129 nan 8.240 nan 0.000 0.435 271 I N 1.247 121.878 120.570 0.102 0.000 2.567 271 I HA -0.099 4.072 4.170 0.002 0.000 0.257 271 I C 2.255 178.415 176.117 0.072 0.000 1.184 271 I CA 1.241 62.625 61.300 0.139 0.000 1.451 271 I CB -0.401 37.690 38.000 0.153 0.000 1.089 271 I HN 0.226 nan 8.210 nan 0.000 0.441 272 Q N -1.078 118.746 119.800 0.040 0.000 1.994 272 Q HA -0.181 4.160 4.340 0.002 0.000 0.198 272 Q C 2.468 178.487 176.000 0.033 0.000 0.976 272 Q CA 2.293 58.114 55.803 0.029 0.000 0.828 272 Q CB -0.308 28.439 28.738 0.015 0.000 0.894 272 Q HN 0.521 nan 8.270 nan 0.000 0.432 273 C N 0.359 119.679 119.300 0.034 0.000 2.419 273 C HA -0.093 4.369 4.460 0.002 0.000 0.281 273 C C 2.704 177.720 174.990 0.043 0.000 1.336 273 C CA 0.410 59.449 59.018 0.035 0.000 1.770 273 C CB -1.336 26.424 27.740 0.034 0.000 1.929 273 C HN 0.613 nan 8.230 nan 0.000 0.509 274 A N 1.356 124.211 122.820 0.057 0.000 1.859 274 A HA -0.258 4.064 4.320 0.002 0.000 0.217 274 A C 2.150 179.757 177.584 0.038 0.000 1.198 274 A CA 2.029 54.100 52.037 0.057 0.000 0.629 274 A CB -0.557 18.487 19.000 0.074 0.000 0.830 274 A HN 0.677 nan 8.150 nan 0.000 0.446 275 K N -0.418 120.004 120.400 0.036 0.000 2.009 275 K HA -0.119 4.203 4.320 0.002 0.000 0.210 275 K C 2.347 178.961 176.600 0.023 0.000 1.049 275 K CA 1.284 57.587 56.287 0.026 0.000 0.929 275 K CB -0.468 32.047 32.500 0.025 0.000 0.714 275 K HN 0.458 nan 8.250 nan 0.000 0.440 276 A N 1.710 124.544 122.820 0.024 0.000 1.903 276 A HA -0.298 4.024 4.320 0.002 0.000 0.219 276 A C 2.031 179.627 177.584 0.021 0.000 1.191 276 A CA 1.869 53.918 52.037 0.021 0.000 0.638 276 A CB -0.615 18.398 19.000 0.021 0.000 0.823 276 A HN 0.406 nan 8.150 nan 0.000 0.451 277 Q N -1.405 118.409 119.800 0.024 0.000 2.378 277 Q HA 0.199 4.541 4.340 0.002 0.000 0.205 277 Q C 2.048 178.061 176.000 0.022 0.000 0.954 277 Q CA 0.788 56.606 55.803 0.025 0.000 0.901 277 Q CB -0.128 28.629 28.738 0.031 0.000 0.981 277 Q HN 0.693 nan 8.270 nan 0.000 0.483 278 A N 0.582 123.414 122.820 0.020 0.000 2.115 278 A HA 0.428 4.749 4.320 0.002 0.000 0.211 278 A C 0.984 178.576 177.584 0.013 0.000 1.169 278 A CA 0.715 52.762 52.037 0.016 0.000 0.787 278 A CB 0.048 19.056 19.000 0.013 0.000 0.858 278 A HN 0.329 nan 8.150 nan 0.000 0.474 279 G N -0.202 108.606 108.800 0.013 0.000 2.705 279 G HA2 -0.110 3.851 3.960 0.002 0.000 0.686 279 G HA3 -0.110 3.851 3.960 0.002 0.000 0.686 279 G C -0.349 174.557 174.900 0.010 0.000 1.285 279 G CA -0.120 44.987 45.100 0.011 0.000 0.800 279 G HN 0.724 nan 8.290 nan 0.000 0.611 280 E N 0.886 121.092 120.200 0.009 0.000 2.529 280 E HA 0.315 4.667 4.350 0.002 0.000 0.259 280 E C 1.675 178.278 176.600 0.006 0.000 0.966 280 E CA 1.557 57.962 56.400 0.008 0.000 0.937 280 E CB -0.205 29.500 29.700 0.008 0.000 0.923 280 E HN 2.401 nan 8.360 nan 0.000 0.468 281 G N 3.048 111.851 108.800 0.006 0.000 2.363 281 G HA2 -0.308 3.654 3.960 0.002 0.000 0.238 281 G HA3 -0.308 3.654 3.960 0.002 0.000 0.238 281 G C 0.230 175.131 174.900 0.002 0.000 1.062 281 G CA 0.194 45.296 45.100 0.003 0.000 0.629 281 G HN 0.578 nan 8.290 nan 0.000 0.514 282 V N 1.792 121.708 119.914 0.003 0.000 2.530 282 V HA 0.476 4.598 4.120 0.002 0.000 0.282 282 V C 1.101 177.195 176.094 -0.001 0.000 1.048 282 V CA -0.440 61.861 62.300 0.001 0.000 0.997 282 V CB 1.450 33.275 31.823 0.004 0.000 0.987 282 V HN 0.417 nan 8.190 nan 0.000 0.477 283 R N 4.633 125.130 120.500 -0.006 0.000 2.267 283 R HA 0.308 4.650 4.340 0.002 0.000 0.319 283 R C -2.295 173.996 176.300 -0.015 0.000 1.067 283 R CA -1.450 54.642 56.100 -0.013 0.000 0.936 283 R CB 0.651 30.940 30.300 -0.019 0.000 1.006 283 R HN 0.546 nan 8.270 nan 0.000 0.452 284 P HA -0.069 nan 4.420 nan 0.000 0.265 284 P C -0.648 176.633 177.300 -0.031 0.000 1.187 284 P CA 0.132 63.222 63.100 -0.016 0.000 0.766 284 P CB 0.750 32.441 31.700 -0.015 0.000 0.820 285 S N 2.971 118.661 115.700 -0.016 0.000 2.681 285 S HA 0.350 4.822 4.470 0.002 0.000 0.270 285 S C -1.796 172.764 174.600 -0.066 0.000 1.209 285 S CA -1.201 56.981 58.200 -0.030 0.000 0.988 285 S CB 0.349 63.554 63.200 0.008 0.000 1.006 285 S HN 0.202 nan 8.310 nan 0.000 0.558 286 P HA -0.100 nan 4.420 nan 0.000 0.218 286 P C 1.643 178.841 177.300 -0.169 0.000 1.148 286 P CA 1.124 64.054 63.100 -0.284 0.000 0.822 286 P CB -0.004 31.299 31.700 -0.662 0.000 0.784 287 M N -1.003 118.598 119.600 0.002 0.000 2.067 287 M HA -0.258 4.223 4.480 0.002 0.000 0.260 287 M C 2.119 178.503 176.300 0.139 0.000 1.069 287 M CA 1.915 57.351 55.300 0.228 0.000 1.117 287 M CB -0.417 32.331 32.600 0.248 0.000 1.334 287 M HN -0.143 nan 8.290 nan 0.000 0.407 288 Q N 0.014 119.864 119.800 0.084 0.000 2.170 288 Q HA -0.098 4.243 4.340 0.002 0.000 0.203 288 Q C 1.675 177.730 176.000 0.092 0.000 0.976 288 Q CA 1.239 57.087 55.803 0.075 0.000 0.858 288 Q CB -0.075 28.691 28.738 0.046 0.000 0.907 288 Q HN 0.538 nan 8.270 nan 0.000 0.433 289 L N 0.707 121.977 121.223 0.078 0.000 2.599 289 L HA 0.025 4.366 4.340 0.002 0.000 0.230 289 L C 0.230 177.238 176.870 0.230 0.000 1.141 289 L CA -0.238 54.675 54.840 0.121 0.000 0.877 289 L CB 0.032 42.069 42.059 -0.037 0.000 1.009 289 L HN 0.093 nan 8.230 nan 0.000 0.447 290 E N 1.483 121.814 120.200 0.218 0.000 2.452 290 E HA 0.055 4.407 4.350 0.002 0.000 0.261 290 E C 0.052 176.804 176.600 0.255 0.000 0.987 290 E CA 0.156 56.725 56.400 0.283 0.000 0.926 290 E CB 0.754 30.628 29.700 0.291 0.000 0.934 290 E HN 0.206 nan 8.360 nan 0.000 0.452 291 L N 3.342 124.712 121.223 0.245 0.000 2.514 291 L HA -0.046 4.296 4.340 0.002 0.000 0.280 291 L C 1.267 178.105 176.870 -0.054 0.000 1.223 291 L CA 0.273 55.153 54.840 0.066 0.000 0.864 291 L CB 0.181 42.238 42.059 -0.003 0.000 1.118 291 L HN 0.116 nan 8.230 nan 0.000 0.494 292 R N 3.171 123.620 120.500 -0.084 0.000 3.701 292 R HA 0.069 4.410 4.340 0.002 0.000 0.210 292 R C 0.672 176.849 176.300 -0.204 0.000 1.598 292 R CA -0.321 55.710 56.100 -0.114 0.000 1.427 292 R CB 0.103 30.374 30.300 -0.048 0.000 1.339 292 R HN 0.643 nan 8.270 nan 0.000 0.720 293 M N 0.811 120.143 119.600 -0.446 0.000 2.066 293 M HA -0.139 4.342 4.480 0.002 0.000 0.259 293 M C 1.822 177.985 176.300 -0.229 0.000 1.074 293 M CA 1.815 56.851 55.300 -0.440 0.000 1.114 293 M CB -0.449 31.546 32.600 -1.008 0.000 1.306 293 M HN 0.183 nan 8.290 nan 0.000 0.411 294 V N 0.120 119.793 119.914 -0.400 0.000 2.332 294 V HA -0.303 3.819 4.120 0.002 0.000 0.248 294 V C 2.064 178.104 176.094 -0.090 0.000 1.055 294 V CA 1.938 64.009 62.300 -0.382 0.000 1.038 294 V CB -0.743 30.845 31.823 -0.392 0.000 0.651 294 V HN 0.564 nan 8.190 nan 0.000 0.450 295 Q N -0.411 119.344 119.800 -0.075 0.000 2.515 295 Q HA -0.003 4.339 4.340 0.002 0.000 0.212 295 Q C 1.687 177.694 176.000 0.012 0.000 0.970 295 Q CA 0.786 56.577 55.803 -0.020 0.000 0.941 295 Q CB -0.037 28.684 28.738 -0.028 0.000 0.998 295 Q HN 0.516 nan 8.270 nan 0.000 0.518 296 S N -0.456 115.267 115.700 0.038 0.000 2.602 296 S HA 0.113 4.584 4.470 0.002 0.000 0.240 296 S C 1.168 175.832 174.600 0.108 0.000 0.992 296 S CA -0.422 57.811 58.200 0.055 0.000 0.971 296 S CB 0.252 63.473 63.200 0.035 0.000 0.855 296 S HN 0.301 nan 8.310 nan 0.000 0.481 297 K N 2.213 122.713 120.400 0.168 0.000 2.089 297 K HA -0.131 4.190 4.320 0.002 0.000 0.210 297 K C 1.982 178.631 176.600 0.080 0.000 1.048 297 K CA 1.202 57.597 56.287 0.179 0.000 0.926 297 K CB -0.002 32.645 32.500 0.245 0.000 0.714 297 K HN 0.111 nan 8.250 nan 0.000 0.448 298 R N 0.705 121.241 120.500 0.060 0.000 2.115 298 R HA -0.074 4.267 4.340 0.002 0.000 0.230 298 R C 1.670 177.989 176.300 0.031 0.000 1.111 298 R CA 1.281 57.401 56.100 0.034 0.000 0.976 298 R CB -0.358 29.950 30.300 0.013 0.000 0.870 298 R HN 0.442 nan 8.270 nan 0.000 0.445 299 D N 0.375 120.792 120.400 0.028 0.000 2.269 299 D HA -0.050 4.592 4.640 0.002 0.000 0.208 299 D C 1.924 178.302 176.300 0.129 0.000 0.963 299 D CA 0.702 54.728 54.000 0.044 0.000 0.864 299 D CB 0.075 40.902 40.800 0.045 0.000 0.936 299 D HN 0.238 nan 8.370 nan 0.000 0.505 300 I N 1.378 122.018 120.570 0.115 0.000 2.333 300 I HA -0.183 3.989 4.170 0.002 0.000 0.246 300 I C 2.221 178.459 176.117 0.202 0.000 1.106 300 I CA 0.833 62.218 61.300 0.142 0.000 1.411 300 I CB -0.087 37.938 38.000 0.041 0.000 1.082 300 I HN -0.076 nan 8.210 nan 0.000 0.420 301 E N 0.142 120.419 120.200 0.129 0.000 2.150 301 E HA -0.183 4.168 4.350 0.002 0.000 0.193 301 E C 0.165 176.917 176.600 0.254 0.000 0.985 301 E CA 0.938 57.429 56.400 0.152 0.000 0.814 301 E CB -0.029 29.715 29.700 0.072 0.000 0.752 301 E HN 0.275 nan 8.360 nan 0.000 0.466 302 D N 0.218 120.727 120.400 0.182 0.000 2.752 302 D HA 0.114 4.755 4.640 0.002 0.000 0.242 302 D C -2.765 173.569 176.300 0.057 0.000 1.295 302 D CA -1.688 52.385 54.000 0.122 0.000 0.846 302 D CB 0.851 41.697 40.800 0.077 0.000 1.454 302 D HN -0.166 nan 8.370 nan 0.000 0.535 303 P HA 0.105 nan 4.420 nan 0.000 0.271 303 P C -0.078 177.264 177.300 0.069 0.000 1.226 303 P CA -0.186 62.974 63.100 0.100 0.000 0.765 303 P CB 0.900 32.663 31.700 0.104 0.000 0.835 304 E N 3.826 124.102 120.200 0.126 0.000 2.351 304 E HA 0.070 4.421 4.350 0.002 0.000 0.266 304 E C -0.046 176.651 176.600 0.161 0.000 1.031 304 E CA -0.661 55.800 56.400 0.102 0.000 0.911 304 E CB 0.248 29.978 29.700 0.049 0.000 0.986 304 E HN 0.255 nan 8.360 nan 0.000 0.446 305 I N 6.562 127.139 120.570 0.012 0.000 2.581 305 I HA -0.091 4.080 4.170 0.002 0.000 0.285 305 I C 1.074 177.165 176.117 -0.043 0.000 1.129 305 I CA 0.357 61.629 61.300 -0.048 0.000 1.397 305 I CB 0.351 38.295 38.000 -0.092 0.000 1.399 305 I HN 0.509 nan 8.210 nan 0.000 0.537 306 V N 5.276 125.132 119.914 -0.096 0.000 3.380 306 V HA 0.397 4.518 4.120 0.002 0.000 0.307 306 V C 0.129 176.123 176.094 -0.166 0.000 1.434 306 V CA -0.061 62.159 62.300 -0.135 0.000 1.075 306 V CB 0.601 32.293 31.823 -0.219 0.000 0.954 306 V HN 0.350 nan 8.190 nan 0.000 0.444 307 V N 1.297 121.130 119.914 -0.134 0.000 2.668 307 V HA 0.503 4.624 4.120 0.002 0.000 0.304 307 V C -0.954 175.094 176.094 -0.076 0.000 1.071 307 V CA -0.427 61.813 62.300 -0.099 0.000 0.894 307 V CB 2.085 33.851 31.823 -0.094 0.000 1.008 307 V HN 0.434 nan 8.190 nan 0.000 0.425 308 Q N 2.581 122.347 119.800 -0.056 0.000 2.256 308 Q HA 0.724 5.065 4.340 0.002 0.000 0.257 308 Q C -0.093 175.885 176.000 -0.036 0.000 0.936 308 Q CA -0.390 55.383 55.803 -0.051 0.000 0.903 308 Q CB 2.499 31.210 28.738 -0.046 0.000 1.263 308 Q HN 0.892 nan 8.270 nan 0.000 0.440 309 A N 2.192 124.992 122.820 -0.033 0.000 2.327 309 A HA 0.481 4.803 4.320 0.002 0.000 0.283 309 A C -0.093 177.481 177.584 -0.017 0.000 1.127 309 A CA -0.255 51.772 52.037 -0.016 0.000 0.810 309 A CB 0.611 19.606 19.000 -0.008 0.000 1.066 309 A HN 0.588 nan 8.150 nan 0.000 0.492 310 T N 1.959 116.507 114.554 -0.010 0.000 2.771 310 T HA 0.384 4.735 4.350 0.002 0.000 0.291 310 T C 0.034 174.732 174.700 -0.004 0.000 0.954 310 T CA -0.158 61.935 62.100 -0.011 0.000 1.045 310 T CB 0.759 69.620 68.868 -0.013 0.000 0.917 310 T HN 0.397 nan 8.240 nan 0.000 0.484 311 V N 6.307 126.217 119.914 -0.006 0.000 2.439 311 V HA 0.212 4.334 4.120 0.002 0.000 0.271 311 V C 0.592 176.687 176.094 0.001 0.000 1.040 311 V CA -0.228 62.072 62.300 -0.001 0.000 1.002 311 V CB -0.148 31.673 31.823 -0.004 0.000 1.000 311 V HN 0.691 nan 8.190 nan 0.000 0.477 312 L N 0.000 121.227 121.223 0.006 0.000 2.949 312 L HA 0.000 4.341 4.340 0.002 0.000 0.249 312 L CA 0.000 54.844 54.840 0.006 0.000 0.813 312 L CB 0.000 42.066 42.059 0.012 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502