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 2x3x_1_B DATA FIRST_RESID 13 DATA SEQUENCE TDSFWEVGNY KRTVKRIDDG HRLCNDLMSC VQERAKIEKA YAQQLTDWAK DATA SEQUENCE RWRQLIEKGP QYGSLERAWG AMMTEADKVS ELHQEVKNSL LNEDLEKVKN DATA SEQUENCE WQKDAYHKQI MGGFKETKEA EDGFRKAQKP WAKKMKELEA AKKAYHLACK DATA SEQUENCE EERLAMTXXX XXXXXXXXXX XXXXXLVDKV DKCRQDVQKT QEKYEKVLED DATA SEQUENCE VGKTTPQYME GMEQVFEQCQ QFEEKRLVFL KEVLLDIKRH LNLAENSSYM DATA SEQUENCE HVYRELEQAI RGADAQEDLR WFRSTSGPGM PMNWPQFEEW NP 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.725 174.700 0.042 0.000 1.109 13 T CA 0.000 62.131 62.100 0.052 0.000 1.349 13 T CB 0.000 68.909 68.868 0.068 0.000 0.612 14 D N 0.420 120.840 120.400 0.033 0.000 3.179 14 D HA 0.366 5.006 4.640 0.001 0.000 0.267 14 D C 0.466 176.780 176.300 0.023 0.000 1.348 14 D CA -0.414 53.596 54.000 0.016 0.000 0.897 14 D CB -0.051 40.753 40.800 0.007 0.000 1.062 14 D HN 0.690 nan 8.370 nan 0.000 0.494 15 S N -0.803 114.926 115.700 0.048 0.000 2.672 15 S HA 0.330 4.801 4.470 0.001 0.000 0.276 15 S C 0.848 175.462 174.600 0.023 0.000 1.207 15 S CA -0.852 57.386 58.200 0.064 0.000 1.002 15 S CB 0.972 64.255 63.200 0.139 0.000 0.998 15 S HN 0.154 nan 8.310 nan 0.000 0.542 16 F N 1.351 121.170 119.950 -0.218 0.000 2.120 16 F HA -0.028 4.499 4.527 0.000 0.000 0.300 16 F C 1.352 176.948 175.800 -0.340 0.000 1.095 16 F CA 1.503 59.259 58.000 -0.407 0.000 1.249 16 F CB -0.358 38.199 39.000 -0.738 0.000 0.995 16 F HN 0.725 nan 8.300 nan 0.000 0.480 17 W N 0.889 122.198 121.300 0.015 0.000 2.825 17 W HA 0.026 4.686 4.660 0.000 0.000 0.243 17 W C 1.016 177.562 176.519 0.046 0.000 1.293 17 W CA -0.183 57.146 57.345 -0.027 0.000 1.403 17 W CB -0.390 29.116 29.460 0.076 0.000 1.134 17 W HN -0.074 nan 8.180 nan 0.000 0.666 18 E N 0.025 120.341 120.200 0.194 0.000 2.390 18 E HA 0.098 4.449 4.350 0.001 0.000 0.261 18 E C -0.111 176.567 176.600 0.130 0.000 1.076 18 E CA -0.178 56.331 56.400 0.181 0.000 0.905 18 E CB 0.806 30.562 29.700 0.093 0.000 0.984 18 E HN -0.310 nan 8.360 nan 0.000 0.427 19 V N 4.281 124.308 119.914 0.187 0.000 2.450 19 V HA 0.332 4.452 4.120 0.001 0.000 0.281 19 V C 1.343 177.450 176.094 0.021 0.000 1.019 19 V CA 1.629 64.027 62.300 0.163 0.000 1.062 19 V CB -0.012 31.910 31.823 0.165 0.000 0.979 19 V HN 0.980 nan 8.190 nan 0.000 0.477 20 G N 4.846 113.603 108.800 -0.071 0.000 2.391 20 G HA2 -0.227 3.734 3.960 0.001 0.000 0.204 20 G HA3 -0.227 3.734 3.960 0.001 0.000 0.204 20 G C 0.696 175.248 174.900 -0.580 0.000 1.012 20 G CA 0.067 44.973 45.100 -0.324 0.000 0.651 20 G HN 0.581 nan 8.290 nan 0.000 0.494 21 N N 1.174 119.650 118.700 -0.373 0.000 2.575 21 N HA 0.067 4.807 4.740 0.001 0.000 0.192 21 N C 1.673 176.951 175.510 -0.386 0.000 1.200 21 N CA 1.171 54.023 53.050 -0.331 0.000 0.897 21 N CB -0.561 37.812 38.487 -0.191 0.000 0.990 21 N HN 0.825 nan 8.380 nan 0.000 0.449 22 Y N 1.223 121.233 120.300 -0.483 0.000 2.352 22 Y HA -0.098 4.452 4.550 0.001 0.000 0.292 22 Y C 1.913 177.640 175.900 -0.290 0.000 1.136 22 Y CA 0.655 58.397 58.100 -0.597 0.000 1.227 22 Y CB -0.635 37.093 38.460 -1.219 0.000 0.991 22 Y HN 0.037 nan 8.280 nan 0.000 0.545 23 K N 1.139 121.187 120.400 -0.587 0.000 2.163 23 K HA -0.311 4.009 4.320 0.001 0.000 0.210 23 K C 1.918 178.497 176.600 -0.035 0.000 1.048 23 K CA 2.168 58.307 56.287 -0.248 0.000 0.928 23 K CB -0.592 31.737 32.500 -0.285 0.000 0.716 23 K HN 0.390 nan 8.250 nan 0.000 0.459 24 R N 0.520 120.996 120.500 -0.040 0.000 2.080 24 R HA -0.079 4.261 4.340 0.001 0.000 0.236 24 R C 2.492 178.858 176.300 0.110 0.000 1.137 24 R CA 2.186 58.306 56.100 0.034 0.000 0.943 24 R CB -0.756 29.559 30.300 0.026 0.000 0.846 24 R HN 0.369 nan 8.270 nan 0.000 0.431 25 T N 0.793 115.445 114.554 0.163 0.000 2.833 25 T HA -0.079 4.271 4.350 0.001 0.000 0.269 25 T C 1.967 176.853 174.700 0.309 0.000 1.054 25 T CA 1.003 63.269 62.100 0.276 0.000 1.135 25 T CB -0.097 69.035 68.868 0.441 0.000 0.869 25 T HN 0.001 nan 8.240 nan 0.000 0.466 26 V N 1.260 121.360 119.914 0.309 0.000 2.323 26 V HA -0.108 4.013 4.120 0.001 0.000 0.244 26 V C 2.509 178.747 176.094 0.240 0.000 1.041 26 V CA 1.559 64.057 62.300 0.329 0.000 1.025 26 V CB -0.404 31.632 31.823 0.355 0.000 0.656 26 V HN 0.410 nan 8.190 nan 0.000 0.451 27 K N 0.163 120.670 120.400 0.177 0.000 2.097 27 K HA -0.208 4.112 4.320 0.001 0.000 0.206 27 K C 2.358 179.042 176.600 0.140 0.000 1.049 27 K CA 1.412 57.785 56.287 0.143 0.000 0.933 27 K CB -0.178 32.379 32.500 0.096 0.000 0.717 27 K HN 0.281 nan 8.250 nan 0.000 0.442 28 R N 0.505 121.088 120.500 0.138 0.000 2.103 28 R HA -0.175 4.165 4.340 0.001 0.000 0.242 28 R C 2.001 178.387 176.300 0.142 0.000 1.142 28 R CA 1.628 57.800 56.100 0.119 0.000 0.960 28 R CB -0.274 30.093 30.300 0.112 0.000 0.858 28 R HN 0.149 nan 8.270 nan 0.000 0.439 29 I N 1.647 122.338 120.570 0.202 0.000 2.163 29 I HA -0.293 3.877 4.170 0.001 0.000 0.243 29 I C 2.113 178.414 176.117 0.307 0.000 1.085 29 I CA 1.640 63.114 61.300 0.290 0.000 1.347 29 I CB -0.549 37.660 38.000 0.348 0.000 1.044 29 I HN 0.227 nan 8.210 nan 0.000 0.408 30 D N -0.116 120.420 120.400 0.228 0.000 2.183 30 D HA -0.151 4.490 4.640 0.001 0.000 0.203 30 D C 1.595 177.933 176.300 0.063 0.000 0.969 30 D CA 0.871 54.969 54.000 0.163 0.000 0.842 30 D CB 0.085 41.017 40.800 0.220 0.000 0.957 30 D HN 0.296 nan 8.370 nan 0.000 0.484 31 D N -0.086 120.363 120.400 0.082 0.000 2.117 31 D HA -0.098 4.542 4.640 0.001 0.000 0.198 31 D C 2.052 178.358 176.300 0.010 0.000 0.982 31 D CA 1.046 55.076 54.000 0.049 0.000 0.828 31 D CB -0.650 40.182 40.800 0.054 0.000 0.967 31 D HN 0.250 nan 8.370 nan 0.000 0.464 32 G N 0.121 108.942 108.800 0.034 0.000 2.475 32 G HA2 -0.331 3.629 3.960 0.001 0.000 0.220 32 G HA3 -0.331 3.629 3.960 0.001 0.000 0.220 32 G C 1.483 176.336 174.900 -0.079 0.000 1.125 32 G CA 1.045 46.172 45.100 0.044 0.000 0.755 32 G HN 0.383 nan 8.290 nan 0.000 0.565 33 H N 0.394 119.132 119.070 -0.554 0.000 2.357 33 H HA 0.055 4.611 4.556 0.000 0.000 0.301 33 H C 2.597 177.723 175.328 -0.336 0.000 1.082 33 H CA 1.259 56.776 56.048 -0.884 0.000 1.342 33 H CB 0.045 28.935 29.762 -1.454 0.000 1.389 33 H HN 0.185 nan 8.280 nan 0.000 0.511 34 R N 0.492 120.951 120.500 -0.068 0.000 2.093 34 R HA -0.063 4.277 4.340 0.001 0.000 0.224 34 R C 2.376 178.644 176.300 -0.054 0.000 1.101 34 R CA 0.178 56.272 56.100 -0.011 0.000 0.979 34 R CB -0.327 30.006 30.300 0.055 0.000 0.877 34 R HN 0.276 nan 8.270 nan 0.000 0.441 35 L N 0.527 121.720 121.223 -0.051 0.000 2.129 35 L HA -0.248 4.092 4.340 0.001 0.000 0.212 35 L C 2.423 179.257 176.870 -0.061 0.000 1.087 35 L CA 1.270 56.083 54.840 -0.045 0.000 0.757 35 L CB -1.400 40.638 42.059 -0.036 0.000 0.896 35 L HN 0.234 nan 8.230 nan 0.000 0.434 36 C N -0.351 118.892 119.300 -0.095 0.000 2.548 36 C HA -0.133 4.327 4.460 0.001 0.000 0.284 36 C C 2.524 177.466 174.990 -0.079 0.000 1.252 36 C CA 0.625 59.593 59.018 -0.084 0.000 1.725 36 C CB -1.066 26.609 27.740 -0.109 0.000 2.098 36 C HN 0.545 nan 8.230 nan 0.000 0.471 37 N N 1.457 120.082 118.700 -0.126 0.000 2.144 37 N HA -0.160 4.580 4.740 0.001 0.000 0.195 37 N C 1.055 176.549 175.510 -0.028 0.000 1.006 37 N CA 1.801 54.811 53.050 -0.066 0.000 0.880 37 N CB -0.572 37.889 38.487 -0.044 0.000 1.018 37 N HN 0.571 nan 8.380 nan 0.000 0.443 38 D N 0.143 120.527 120.400 -0.028 0.000 2.077 38 D HA -0.075 4.566 4.640 0.001 0.000 0.196 38 D C 2.105 178.396 176.300 -0.016 0.000 0.986 38 D CA 0.417 54.407 54.000 -0.016 0.000 0.829 38 D CB -0.608 40.183 40.800 -0.016 0.000 0.983 38 D HN 0.184 nan 8.370 nan 0.000 0.453 39 L N 0.420 121.629 121.223 -0.022 0.000 2.127 39 L HA -0.185 4.155 4.340 0.001 0.000 0.211 39 L C 2.277 179.142 176.870 -0.007 0.000 1.089 39 L CA 1.112 55.940 54.840 -0.020 0.000 0.757 39 L CB -0.116 41.926 42.059 -0.028 0.000 0.899 39 L HN -0.012 nan 8.230 nan 0.000 0.434 40 M N -1.343 118.256 119.600 -0.003 0.000 2.126 40 M HA -0.252 4.228 4.480 0.001 0.000 0.259 40 M C 2.592 178.895 176.300 0.006 0.000 1.073 40 M CA 2.188 57.493 55.300 0.008 0.000 1.103 40 M CB -1.228 31.375 32.600 0.005 0.000 1.284 40 M HN 0.347 nan 8.290 nan 0.000 0.420 41 S N -0.375 115.327 115.700 0.002 0.000 2.399 41 S HA -0.164 4.306 4.470 0.001 0.000 0.231 41 S C 2.159 176.760 174.600 0.003 0.000 1.022 41 S CA 1.363 59.566 58.200 0.005 0.000 0.983 41 S CB -0.428 62.775 63.200 0.005 0.000 0.803 41 S HN 0.591 nan 8.310 nan 0.000 0.480 42 C N 1.296 120.595 119.300 -0.001 0.000 2.436 42 C HA -0.038 4.422 4.460 0.001 0.000 0.277 42 C C 2.738 177.728 174.990 -0.000 0.000 1.241 42 C CA 1.291 60.307 59.018 -0.003 0.000 1.721 42 C CB -1.516 26.218 27.740 -0.009 0.000 2.043 42 C HN 0.595 nan 8.230 nan 0.000 0.472 43 V N 0.114 120.029 119.914 0.001 0.000 2.407 43 V HA -0.259 3.861 4.120 0.001 0.000 0.248 43 V C 2.387 178.486 176.094 0.009 0.000 1.055 43 V CA 2.548 64.851 62.300 0.006 0.000 1.049 43 V CB -1.408 30.421 31.823 0.009 0.000 0.662 43 V HN 0.776 nan 8.190 nan 0.000 0.455 44 Q N 0.335 120.141 119.800 0.010 0.000 2.061 44 Q HA -0.269 4.072 4.340 0.001 0.000 0.204 44 Q C 2.377 178.383 176.000 0.011 0.000 0.984 44 Q CA 2.503 58.312 55.803 0.011 0.000 0.846 44 Q CB -0.157 28.589 28.738 0.012 0.000 0.902 44 Q HN 0.831 nan 8.270 nan 0.000 0.421 45 E N -0.355 119.850 120.200 0.008 0.000 2.106 45 E HA -0.206 4.144 4.350 0.001 0.000 0.192 45 E C 2.070 178.675 176.600 0.008 0.000 0.984 45 E CA 0.755 57.159 56.400 0.007 0.000 0.806 45 E CB -0.013 29.689 29.700 0.003 0.000 0.750 45 E HN 0.077 nan 8.360 nan 0.000 0.458 46 R N 1.287 121.792 120.500 0.008 0.000 2.073 46 R HA -0.065 4.275 4.340 0.001 0.000 0.234 46 R C 1.962 178.275 176.300 0.022 0.000 1.134 46 R CA 1.743 57.850 56.100 0.011 0.000 0.952 46 R CB -0.758 29.549 30.300 0.011 0.000 0.850 46 R HN 0.129 nan 8.270 nan 0.000 0.433 47 A N 0.395 123.229 122.820 0.023 0.000 1.969 47 A HA -0.131 4.190 4.320 0.001 0.000 0.218 47 A C 2.130 179.733 177.584 0.032 0.000 1.169 47 A CA 1.619 53.674 52.037 0.030 0.000 0.635 47 A CB -0.479 18.533 19.000 0.020 0.000 0.810 47 A HN 0.399 nan 8.150 nan 0.000 0.445 48 K N -0.346 120.069 120.400 0.024 0.000 2.097 48 K HA -0.033 4.287 4.320 0.001 0.000 0.205 48 K C 1.745 178.360 176.600 0.026 0.000 1.050 48 K CA 1.298 57.599 56.287 0.023 0.000 0.938 48 K CB -0.276 32.234 32.500 0.017 0.000 0.718 48 K HN 0.513 nan 8.250 nan 0.000 0.442 49 I N 1.229 121.811 120.570 0.020 0.000 2.179 49 I HA -0.277 3.894 4.170 0.001 0.000 0.242 49 I C 2.278 178.414 176.117 0.031 0.000 1.088 49 I CA 1.131 62.440 61.300 0.015 0.000 1.357 49 I CB -0.228 37.770 38.000 -0.003 0.000 1.051 49 I HN 0.204 nan 8.210 nan 0.000 0.409 50 E N 0.928 121.155 120.200 0.045 0.000 2.070 50 E HA -0.309 4.041 4.350 0.001 0.000 0.197 50 E C 2.059 178.715 176.600 0.093 0.000 1.004 50 E CA 1.419 57.868 56.400 0.081 0.000 0.805 50 E CB -0.360 29.410 29.700 0.117 0.000 0.744 50 E HN 0.423 nan 8.360 nan 0.000 0.451 51 K N 0.696 121.140 120.400 0.073 0.000 2.034 51 K HA -0.222 4.099 4.320 0.001 0.000 0.214 51 K C 2.142 178.781 176.600 0.064 0.000 1.051 51 K CA 1.791 58.116 56.287 0.064 0.000 0.931 51 K CB -0.241 32.286 32.500 0.046 0.000 0.715 51 K HN 0.095 nan 8.250 nan 0.000 0.446 52 A N 0.359 123.216 122.820 0.062 0.000 1.903 52 A HA -0.266 4.054 4.320 0.001 0.000 0.219 52 A C 2.162 179.810 177.584 0.106 0.000 1.191 52 A CA 1.923 54.001 52.037 0.068 0.000 0.638 52 A CB -1.199 17.834 19.000 0.055 0.000 0.823 52 A HN 0.669 nan 8.150 nan 0.000 0.451 53 Y N 0.027 120.289 120.300 -0.063 0.000 2.200 53 Y HA -0.084 4.467 4.550 0.001 0.000 0.290 53 Y C 2.727 178.597 175.900 -0.050 0.000 1.137 53 Y CA 1.132 59.169 58.100 -0.105 0.000 1.163 53 Y CB -0.248 38.059 38.460 -0.254 0.000 0.988 53 Y HN 0.377 nan 8.280 nan 0.000 0.518 54 A N 0.261 123.052 122.820 -0.048 0.000 1.892 54 A HA -0.275 4.045 4.320 0.001 0.000 0.218 54 A C 2.099 179.668 177.584 -0.025 0.000 1.188 54 A CA 1.946 53.957 52.037 -0.044 0.000 0.631 54 A CB -0.785 18.248 19.000 0.055 0.000 0.822 54 A HN 0.505 nan 8.150 nan 0.000 0.447 55 Q N -0.522 119.288 119.800 0.016 0.000 2.020 55 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 55 Q C 2.316 178.342 176.000 0.043 0.000 0.982 55 Q CA 1.920 57.743 55.803 0.032 0.000 0.838 55 Q CB -0.568 28.194 28.738 0.040 0.000 0.899 55 Q HN 0.820 nan 8.270 nan 0.000 0.423 56 Q N 0.036 119.867 119.800 0.052 0.000 2.096 56 Q HA -0.185 4.155 4.340 0.001 0.000 0.208 56 Q C 2.300 178.354 176.000 0.089 0.000 0.993 56 Q CA 1.367 57.219 55.803 0.080 0.000 0.862 56 Q CB -0.233 28.569 28.738 0.106 0.000 0.915 56 Q HN 0.333 nan 8.270 nan 0.000 0.416 57 L N -0.396 120.818 121.223 -0.016 0.000 2.093 57 L HA -0.178 4.162 4.340 0.001 0.000 0.208 57 L C 2.482 179.442 176.870 0.149 0.000 1.085 57 L CA 1.116 55.960 54.840 0.007 0.000 0.755 57 L CB -0.430 41.498 42.059 -0.217 0.000 0.904 57 L HN 0.249 nan 8.230 nan 0.000 0.435 58 T N -0.869 113.733 114.554 0.081 0.000 2.821 58 T HA -0.150 4.200 4.350 0.001 0.000 0.267 58 T C 1.359 176.116 174.700 0.095 0.000 1.046 58 T CA 1.428 63.575 62.100 0.079 0.000 1.139 58 T CB -0.112 68.781 68.868 0.042 0.000 0.871 58 T HN 0.320 nan 8.240 nan 0.000 0.454 59 D N -0.159 120.308 120.400 0.111 0.000 2.103 59 D HA -0.051 4.589 4.640 0.001 0.000 0.199 59 D C 1.537 177.925 176.300 0.148 0.000 0.978 59 D CA 0.599 54.655 54.000 0.095 0.000 0.829 59 D CB -0.549 40.302 40.800 0.085 0.000 0.981 59 D HN 0.449 nan 8.370 nan 0.000 0.464 60 W N 2.285 123.619 121.300 0.058 0.000 2.304 60 W HA -0.296 4.365 4.660 0.001 0.000 0.315 60 W C 2.410 179.035 176.519 0.178 0.000 1.233 60 W CA 2.878 60.315 57.345 0.152 0.000 1.261 60 W CB -0.521 29.045 29.460 0.176 0.000 1.150 60 W HN -0.006 nan 8.180 nan 0.000 0.494 61 A N 0.001 122.938 122.820 0.194 0.000 1.908 61 A HA -0.239 4.081 4.320 0.001 0.000 0.218 61 A C 2.095 179.611 177.584 -0.113 0.000 1.181 61 A CA 2.026 54.041 52.037 -0.037 0.000 0.627 61 A CB -0.902 18.142 19.000 0.073 0.000 0.818 61 A HN 0.373 nan 8.150 nan 0.000 0.445 62 K N -0.823 119.540 120.400 -0.063 0.000 2.217 62 K HA -0.085 4.236 4.320 0.001 0.000 0.202 62 K C 2.307 178.808 176.600 -0.164 0.000 1.051 62 K CA 1.028 57.258 56.287 -0.095 0.000 0.952 62 K CB -0.098 32.368 32.500 -0.057 0.000 0.736 62 K HN 0.518 nan 8.250 nan 0.000 0.453 63 R N -0.577 119.790 120.500 -0.223 0.000 2.073 63 R HA -0.116 4.224 4.340 0.001 0.000 0.229 63 R C 1.501 177.477 176.300 -0.540 0.000 1.120 63 R CA 1.376 57.240 56.100 -0.393 0.000 0.967 63 R CB -0.160 29.850 30.300 -0.483 0.000 0.862 63 R HN 0.204 nan 8.270 nan 0.000 0.436 64 W N 0.381 121.440 121.300 -0.402 0.000 2.640 64 W HA 0.203 4.863 4.660 0.001 0.000 0.268 64 W C 2.323 178.550 176.519 -0.488 0.000 1.263 64 W CA -0.067 56.980 57.345 -0.497 0.000 1.344 64 W CB 0.114 29.141 29.460 -0.722 0.000 1.093 64 W HN 0.022 nan 8.180 nan 0.000 0.603 65 R N 0.468 120.838 120.500 -0.217 0.000 2.117 65 R HA -0.238 4.103 4.340 0.001 0.000 0.243 65 R C 1.997 178.183 176.300 -0.190 0.000 1.143 65 R CA 1.868 57.843 56.100 -0.209 0.000 0.968 65 R CB -0.422 29.782 30.300 -0.161 0.000 0.863 65 R HN 0.335 nan 8.270 nan 0.000 0.444 66 Q N 0.367 120.049 119.800 -0.196 0.000 1.965 66 Q HA -0.114 4.226 4.340 0.001 0.000 0.200 66 Q C 2.206 178.098 176.000 -0.181 0.000 0.981 66 Q CA 1.300 56.997 55.803 -0.177 0.000 0.834 66 Q CB -0.065 28.559 28.738 -0.190 0.000 0.900 66 Q HN 0.219 nan 8.270 nan 0.000 0.426 67 L N 0.298 121.380 121.223 -0.234 0.000 2.013 67 L HA -0.279 4.062 4.340 0.001 0.000 0.212 67 L C 2.307 179.103 176.870 -0.124 0.000 1.073 67 L CA 1.411 56.144 54.840 -0.179 0.000 0.753 67 L CB -0.403 41.502 42.059 -0.258 0.000 0.890 67 L HN 0.336 nan 8.230 nan 0.000 0.432 68 I N -1.000 119.433 120.570 -0.228 0.000 2.202 68 I HA -0.261 3.909 4.170 0.001 0.000 0.242 68 I C 2.231 178.236 176.117 -0.186 0.000 1.091 68 I CA 1.282 62.367 61.300 -0.359 0.000 1.368 68 I CB -0.242 37.324 38.000 -0.724 0.000 1.058 68 I HN 0.285 nan 8.210 nan 0.000 0.410 69 E N 0.547 120.649 120.200 -0.165 0.000 2.463 69 E HA -0.102 4.249 4.350 0.001 0.000 0.191 69 E C 1.352 177.913 176.600 -0.064 0.000 1.083 69 E CA 0.166 56.504 56.400 -0.104 0.000 0.872 69 E CB 0.340 29.975 29.700 -0.108 0.000 0.966 69 E HN 0.238 nan 8.360 nan 0.000 0.491 70 K N -0.536 119.830 120.400 -0.057 0.000 2.167 70 K HA 0.247 4.568 4.320 0.001 0.000 0.214 70 K C 0.643 177.247 176.600 0.008 0.000 1.024 70 K CA 0.981 57.252 56.287 -0.027 0.000 0.951 70 K CB 0.367 32.845 32.500 -0.036 0.000 0.907 70 K HN 0.131 nan 8.250 nan 0.000 0.459 71 G N -0.835 107.980 108.800 0.026 0.000 2.550 71 G HA2 0.356 4.316 3.960 0.001 0.000 0.293 71 G HA3 0.356 4.316 3.960 0.001 0.000 0.293 71 G C -2.498 172.464 174.900 0.103 0.000 1.402 71 G CA -0.683 44.459 45.100 0.070 0.000 0.784 71 G HN 0.009 nan 8.290 nan 0.000 0.482 72 P HA 0.197 nan 4.420 nan 0.000 0.267 72 P C 0.308 177.750 177.300 0.236 0.000 1.289 72 P CA -0.055 63.145 63.100 0.167 0.000 0.866 72 P CB 0.606 32.405 31.700 0.165 0.000 1.309 73 Q N 1.874 121.806 119.800 0.221 0.000 2.330 73 Q HA 0.090 4.430 4.340 0.001 0.000 0.279 73 Q C -0.762 175.361 176.000 0.205 0.000 1.024 73 Q CA 0.139 56.076 55.803 0.223 0.000 0.900 73 Q CB -0.106 28.756 28.738 0.206 0.000 1.221 73 Q HN 0.326 nan 8.270 nan 0.000 0.396 74 Y N 2.137 122.472 120.300 0.058 0.000 2.409 74 Y HA 0.764 5.314 4.550 0.001 0.000 0.343 74 Y C 0.652 176.499 175.900 -0.088 0.000 0.973 74 Y CA -0.695 57.391 58.100 -0.024 0.000 1.064 74 Y CB 0.959 39.442 38.460 0.037 0.000 1.207 74 Y HN 0.909 nan 8.280 nan 0.000 0.452 75 G N 1.947 110.652 108.800 -0.158 0.000 2.633 75 G HA2 -0.307 3.653 3.960 0.001 0.000 0.263 75 G HA3 -0.307 3.653 3.960 0.001 0.000 0.263 75 G C 1.015 175.798 174.900 -0.194 0.000 1.310 75 G CA 1.156 46.123 45.100 -0.221 0.000 0.914 75 G HN 1.935 nan 8.290 nan 0.000 0.569 76 S N -0.798 114.805 115.700 -0.162 0.000 2.445 76 S HA -0.374 4.097 4.470 0.001 0.000 0.293 76 S C 2.315 176.859 174.600 -0.093 0.000 1.163 76 S CA 3.019 61.152 58.200 -0.111 0.000 1.287 76 S CB -0.668 62.476 63.200 -0.093 0.000 1.234 76 S HN 1.614 nan 8.310 nan 0.000 0.446 77 L N 2.445 123.592 121.223 -0.126 0.000 2.013 77 L HA -0.143 4.197 4.340 0.001 0.000 0.212 77 L C 2.960 179.851 176.870 0.035 0.000 1.073 77 L CA 2.618 57.417 54.840 -0.070 0.000 0.753 77 L CB -1.604 40.381 42.059 -0.123 0.000 0.890 77 L HN 0.694 nan 8.230 nan 0.000 0.432 78 E N 0.432 120.643 120.200 0.017 0.000 2.048 78 E HA -0.311 4.039 4.350 0.001 0.000 0.202 78 E C 2.152 178.777 176.600 0.042 0.000 1.021 78 E CA 2.101 58.548 56.400 0.079 0.000 0.825 78 E CB -0.119 29.575 29.700 -0.009 0.000 0.756 78 E HN 0.473 nan 8.360 nan 0.000 0.454 79 R N 0.165 120.654 120.500 -0.018 0.000 2.120 79 R HA -0.097 4.243 4.340 0.001 0.000 0.234 79 R C 2.491 178.788 176.300 -0.005 0.000 1.123 79 R CA 1.340 57.420 56.100 -0.034 0.000 0.975 79 R CB -0.411 29.858 30.300 -0.052 0.000 0.866 79 R HN 0.263 nan 8.270 nan 0.000 0.446 80 A N 0.639 123.472 122.820 0.022 0.000 1.841 80 A HA -0.197 4.123 4.320 0.001 0.000 0.214 80 A C 1.834 179.485 177.584 0.111 0.000 1.195 80 A CA 1.149 53.208 52.037 0.037 0.000 0.611 80 A CB -0.986 18.025 19.000 0.018 0.000 0.835 80 A HN 0.552 nan 8.150 nan 0.000 0.443 81 W N 1.165 122.414 121.300 -0.084 0.000 2.325 81 W HA -0.141 4.519 4.660 0.001 0.000 0.299 81 W C 2.178 178.638 176.519 -0.097 0.000 1.215 81 W CA 1.506 58.796 57.345 -0.091 0.000 1.244 81 W CB -0.990 28.410 29.460 -0.100 0.000 1.140 81 W HN 0.266 nan 8.180 nan 0.000 0.523 82 G N 0.194 108.986 108.800 -0.013 0.000 2.440 82 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 82 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 82 G C 1.740 176.585 174.900 -0.091 0.000 1.154 82 G CA 1.942 46.953 45.100 -0.147 0.000 0.767 82 G HN 0.431 nan 8.290 nan 0.000 0.552 83 A N 0.388 123.187 122.820 -0.035 0.000 1.948 83 A HA -0.106 4.214 4.320 0.001 0.000 0.220 83 A C 2.352 179.921 177.584 -0.024 0.000 1.177 83 A CA 2.112 54.125 52.037 -0.039 0.000 0.636 83 A CB -0.413 18.566 19.000 -0.035 0.000 0.815 83 A HN 0.392 nan 8.150 nan 0.000 0.449 84 M N -1.838 117.782 119.600 0.034 0.000 2.143 84 M HA -0.246 4.234 4.480 0.001 0.000 0.258 84 M C 1.938 178.301 176.300 0.105 0.000 1.071 84 M CA 1.938 57.307 55.300 0.116 0.000 1.088 84 M CB -0.266 32.478 32.600 0.239 0.000 1.360 84 M HN 0.390 nan 8.290 nan 0.000 0.404 85 M N -0.984 118.579 119.600 -0.062 0.000 2.132 85 M HA -0.126 4.355 4.480 0.001 0.000 0.263 85 M C 2.059 178.355 176.300 -0.007 0.000 1.065 85 M CA 1.874 57.121 55.300 -0.089 0.000 1.122 85 M CB -1.270 31.221 32.600 -0.182 0.000 1.365 85 M HN 0.226 nan 8.290 nan 0.000 0.411 86 T N 0.638 115.168 114.554 -0.039 0.000 2.665 86 T HA -0.212 4.139 4.350 0.001 0.000 0.268 86 T C 1.629 176.295 174.700 -0.058 0.000 1.035 86 T CA 1.897 63.968 62.100 -0.049 0.000 1.151 86 T CB -0.434 68.393 68.868 -0.068 0.000 0.862 86 T HN 0.606 nan 8.240 nan 0.000 0.438 87 E N 2.424 122.565 120.200 -0.098 0.000 2.047 87 E HA 0.008 4.359 4.350 0.001 0.000 0.191 87 E C 2.314 178.888 176.600 -0.044 0.000 0.987 87 E CA 1.242 57.525 56.400 -0.195 0.000 0.799 87 E CB -0.902 28.519 29.700 -0.465 0.000 0.752 87 E HN 0.418 nan 8.360 nan 0.000 0.449 88 A N 0.961 123.840 122.820 0.098 0.000 1.948 88 A HA -0.270 4.050 4.320 0.001 0.000 0.220 88 A C 1.823 179.467 177.584 0.100 0.000 1.177 88 A CA 2.088 54.234 52.037 0.182 0.000 0.636 88 A CB -0.833 18.489 19.000 0.536 0.000 0.815 88 A HN 0.289 nan 8.150 nan 0.000 0.449 89 D N -0.913 119.527 120.400 0.067 0.000 2.149 89 D HA -0.038 4.603 4.640 0.001 0.000 0.201 89 D C 2.066 178.379 176.300 0.020 0.000 0.972 89 D CA 1.243 55.264 54.000 0.035 0.000 0.835 89 D CB -0.080 40.728 40.800 0.012 0.000 0.966 89 D HN 0.481 nan 8.370 nan 0.000 0.476 90 K N -0.016 120.386 120.400 0.004 0.000 2.044 90 K HA -0.059 4.261 4.320 0.001 0.000 0.204 90 K C 2.182 178.802 176.600 0.033 0.000 1.049 90 K CA 0.961 57.251 56.287 0.005 0.000 0.945 90 K CB -0.065 32.421 32.500 -0.022 0.000 0.724 90 K HN 0.087 nan 8.250 nan 0.000 0.440 91 V N -0.669 119.274 119.914 0.048 0.000 2.332 91 V HA -0.269 3.852 4.120 0.001 0.000 0.248 91 V C 2.240 178.425 176.094 0.153 0.000 1.055 91 V CA 2.238 64.615 62.300 0.128 0.000 1.038 91 V CB -0.852 31.103 31.823 0.220 0.000 0.651 91 V HN 0.339 nan 8.190 nan 0.000 0.450 92 S N 0.871 116.618 115.700 0.078 0.000 2.377 92 S HA -0.418 4.052 4.470 0.001 0.000 0.224 92 S C 2.224 176.876 174.600 0.087 0.000 1.042 92 S CA 2.529 60.763 58.200 0.058 0.000 1.086 92 S CB -0.864 62.345 63.200 0.015 0.000 0.995 92 S HN 0.883 nan 8.310 nan 0.000 0.428 93 E N -0.243 119.990 120.200 0.056 0.000 2.097 93 E HA -0.205 4.145 4.350 0.001 0.000 0.196 93 E C 2.156 178.785 176.600 0.048 0.000 1.000 93 E CA 1.528 57.956 56.400 0.046 0.000 0.804 93 E CB -0.306 29.412 29.700 0.029 0.000 0.740 93 E HN 0.503 nan 8.360 nan 0.000 0.454 94 L N 1.229 122.478 121.223 0.043 0.000 2.046 94 L HA -0.170 4.170 4.340 0.001 0.000 0.208 94 L C 2.341 179.186 176.870 -0.042 0.000 1.077 94 L CA 1.761 56.601 54.840 -0.000 0.000 0.747 94 L CB -0.731 41.332 42.059 0.006 0.000 0.896 94 L HN 0.297 nan 8.230 nan 0.000 0.432 95 H N -1.324 117.798 119.070 0.087 0.000 2.462 95 H HA -0.004 4.552 4.556 0.000 0.000 0.292 95 H C 1.984 177.347 175.328 0.058 0.000 1.049 95 H CA 0.824 56.925 56.048 0.090 0.000 1.334 95 H CB 0.331 30.168 29.762 0.124 0.000 1.404 95 H HN 0.433 nan 8.280 nan 0.000 0.544 96 Q N 0.810 120.694 119.800 0.141 0.000 2.230 96 Q HA -0.092 4.248 4.340 0.001 0.000 0.202 96 Q C 1.887 177.914 176.000 0.045 0.000 0.963 96 Q CA 0.668 56.520 55.803 0.081 0.000 0.866 96 Q CB 0.088 28.861 28.738 0.057 0.000 0.931 96 Q HN 0.661 nan 8.270 nan 0.000 0.452 97 E N -0.003 120.217 120.200 0.035 0.000 2.047 97 E HA -0.117 4.233 4.350 0.001 0.000 0.191 97 E C 2.107 178.703 176.600 -0.006 0.000 0.987 97 E CA 1.218 57.621 56.400 0.006 0.000 0.799 97 E CB 0.077 29.780 29.700 0.006 0.000 0.752 97 E HN 0.082 nan 8.360 nan 0.000 0.449 98 V N 1.948 121.876 119.914 0.023 0.000 2.490 98 V HA -0.279 3.842 4.120 0.001 0.000 0.250 98 V C 2.342 178.450 176.094 0.023 0.000 1.061 98 V CA 1.762 64.081 62.300 0.033 0.000 1.064 98 V CB -0.553 31.324 31.823 0.091 0.000 0.670 98 V HN 0.226 nan 8.190 nan 0.000 0.461 99 K N 0.553 120.978 120.400 0.043 0.000 1.973 99 K HA -0.214 4.106 4.320 0.001 0.000 0.212 99 K C 2.155 178.747 176.600 -0.013 0.000 1.047 99 K CA 1.893 58.197 56.287 0.028 0.000 0.937 99 K CB -0.278 32.248 32.500 0.043 0.000 0.721 99 K HN 0.420 nan 8.250 nan 0.000 0.440 100 N N 1.045 119.733 118.700 -0.021 0.000 2.036 100 N HA -0.168 4.573 4.740 0.001 0.000 0.195 100 N C 1.782 177.236 175.510 -0.093 0.000 1.037 100 N CA 1.972 54.998 53.050 -0.041 0.000 0.855 100 N CB -0.626 37.842 38.487 -0.033 0.000 1.033 100 N HN 0.384 nan 8.380 nan 0.000 0.423 101 S N -0.337 115.262 115.700 -0.168 0.000 2.660 101 S HA 0.063 4.533 4.470 0.001 0.000 0.223 101 S C 1.556 175.908 174.600 -0.414 0.000 0.963 101 S CA 0.062 58.041 58.200 -0.369 0.000 0.932 101 S CB -0.043 62.806 63.200 -0.585 0.000 0.775 101 S HN 0.104 nan 8.310 nan 0.000 0.531 102 L N -0.064 121.056 121.223 -0.172 0.000 2.388 102 L HA 0.508 4.848 4.340 0.001 0.000 0.209 102 L C 1.951 178.801 176.870 -0.033 0.000 1.061 102 L CA 1.021 55.819 54.840 -0.069 0.000 0.834 102 L CB -0.191 41.857 42.059 -0.018 0.000 1.029 102 L HN 0.322 nan 8.230 nan 0.000 0.473 103 L N -1.082 120.121 121.223 -0.033 0.000 2.185 103 L HA 0.029 4.369 4.340 0.001 0.000 0.198 103 L C 1.950 178.815 176.870 -0.009 0.000 1.079 103 L CA 0.461 55.295 54.840 -0.010 0.000 0.780 103 L CB -0.496 41.561 42.059 -0.004 0.000 0.955 103 L HN 0.188 nan 8.230 nan 0.000 0.462 104 N N -0.241 118.445 118.700 -0.024 0.000 2.244 104 N HA -0.171 4.570 4.740 0.001 0.000 0.183 104 N C 1.586 177.091 175.510 -0.008 0.000 1.016 104 N CA 1.149 54.191 53.050 -0.014 0.000 0.866 104 N CB 0.197 38.671 38.487 -0.022 0.000 0.980 104 N HN 0.426 nan 8.380 nan 0.000 0.430 105 E N -0.235 119.945 120.200 -0.033 0.000 2.182 105 E HA 0.013 4.364 4.350 0.001 0.000 0.195 105 E C 0.704 177.329 176.600 0.042 0.000 0.933 105 E CA 0.045 56.444 56.400 -0.003 0.000 0.940 105 E CB 0.257 29.927 29.700 -0.051 0.000 0.945 105 E HN -0.031 nan 8.360 nan 0.000 0.477 106 D N 1.216 121.636 120.400 0.033 0.000 2.084 106 D HA -0.150 4.491 4.640 0.001 0.000 0.196 106 D C 2.131 178.463 176.300 0.053 0.000 0.985 106 D CA 0.793 54.834 54.000 0.068 0.000 0.826 106 D CB -0.360 40.495 40.800 0.093 0.000 0.978 106 D HN 0.175 nan 8.370 nan 0.000 0.456 107 L N 1.290 122.537 121.223 0.040 0.000 1.971 107 L HA -0.211 4.129 4.340 0.001 0.000 0.215 107 L C 2.100 179.014 176.870 0.074 0.000 1.072 107 L CA 1.696 56.564 54.840 0.047 0.000 0.758 107 L CB -0.161 41.917 42.059 0.031 0.000 0.889 107 L HN -0.079 nan 8.230 nan 0.000 0.433 108 E N 0.052 120.293 120.200 0.068 0.000 2.209 108 E HA -0.297 4.053 4.350 0.001 0.000 0.196 108 E C 2.043 178.720 176.600 0.130 0.000 0.993 108 E CA 1.327 57.777 56.400 0.084 0.000 0.819 108 E CB -0.199 29.539 29.700 0.064 0.000 0.745 108 E HN 0.561 nan 8.360 nan 0.000 0.477 109 K N 0.899 121.389 120.400 0.150 0.000 2.026 109 K HA -0.126 4.195 4.320 0.001 0.000 0.208 109 K C 2.126 178.968 176.600 0.402 0.000 1.048 109 K CA 1.303 57.735 56.287 0.241 0.000 0.929 109 K CB 0.082 32.688 32.500 0.176 0.000 0.713 109 K HN -0.068 nan 8.250 nan 0.000 0.439 110 V N 1.453 121.572 119.914 0.342 0.000 2.427 110 V HA -0.220 3.900 4.120 0.001 0.000 0.248 110 V C 2.382 178.621 176.094 0.242 0.000 1.051 110 V CA 1.910 64.433 62.300 0.372 0.000 1.048 110 V CB -0.471 31.482 31.823 0.216 0.000 0.666 110 V HN 0.381 nan 8.190 nan 0.000 0.456 111 K N 0.184 120.683 120.400 0.165 0.000 2.057 111 K HA -0.185 4.135 4.320 0.001 0.000 0.207 111 K C 2.163 178.831 176.600 0.114 0.000 1.049 111 K CA 1.569 57.922 56.287 0.111 0.000 0.931 111 K CB -0.147 32.401 32.500 0.079 0.000 0.714 111 K HN 0.399 nan 8.250 nan 0.000 0.440 112 N N 0.091 118.872 118.700 0.135 0.000 2.084 112 N HA -0.192 4.549 4.740 0.001 0.000 0.190 112 N C 1.409 176.969 175.510 0.084 0.000 1.030 112 N CA 1.290 54.403 53.050 0.105 0.000 0.849 112 N CB -0.451 38.107 38.487 0.118 0.000 1.012 112 N HN 0.356 nan 8.380 nan 0.000 0.423 113 W N 2.447 123.683 121.300 -0.107 0.000 2.325 113 W HA -0.181 4.480 4.660 0.001 0.000 0.299 113 W C 2.412 178.792 176.519 -0.232 0.000 1.215 113 W CA 1.463 58.620 57.345 -0.313 0.000 1.244 113 W CB -0.167 28.723 29.460 -0.951 0.000 1.140 113 W HN 0.190 nan 8.180 nan 0.000 0.523 114 Q N 0.702 120.610 119.800 0.180 0.000 2.172 114 Q HA -0.234 4.107 4.340 0.001 0.000 0.200 114 Q C 2.215 178.208 176.000 -0.012 0.000 0.964 114 Q CA 1.995 57.889 55.803 0.151 0.000 0.855 114 Q CB -0.254 28.555 28.738 0.117 0.000 0.918 114 Q HN 0.514 nan 8.270 nan 0.000 0.444 115 K N -0.914 119.453 120.400 -0.054 0.000 2.243 115 K HA -0.056 4.264 4.320 0.001 0.000 0.201 115 K C 1.115 177.548 176.600 -0.279 0.000 1.051 115 K CA 1.088 57.310 56.287 -0.109 0.000 0.970 115 K CB 0.129 32.613 32.500 -0.025 0.000 0.755 115 K HN 0.019 nan 8.250 nan 0.000 0.465 116 D N 1.518 121.751 120.400 -0.277 0.000 2.144 116 D HA -0.057 4.584 4.640 0.001 0.000 0.200 116 D C 1.884 177.906 176.300 -0.463 0.000 0.978 116 D CA 1.501 55.316 54.000 -0.307 0.000 0.833 116 D CB 0.159 40.786 40.800 -0.289 0.000 0.961 116 D HN 0.426 nan 8.370 nan 0.000 0.470 117 A N -0.454 121.926 122.820 -0.732 0.000 1.911 117 A HA -0.003 4.317 4.320 0.001 0.000 0.212 117 A C 0.416 177.619 177.584 -0.635 0.000 1.189 117 A CA 0.579 52.132 52.037 -0.806 0.000 0.639 117 A CB -0.202 17.859 19.000 -1.564 0.000 0.839 117 A HN 0.119 nan 8.150 nan 0.000 0.449 118 Y N -0.462 119.594 120.300 -0.408 0.000 2.387 118 Y HA 0.568 5.118 4.550 0.000 0.000 0.336 118 Y C -0.526 175.141 175.900 -0.388 0.000 1.067 118 Y CA -0.492 57.474 58.100 -0.224 0.000 1.114 118 Y CB 1.284 39.661 38.460 -0.139 0.000 1.208 118 Y HN 0.322 nan 8.280 nan 0.000 0.458 119 H N 0.776 120.019 119.070 0.289 0.000 2.924 119 H HA 0.391 4.947 4.556 0.001 0.000 0.333 119 H C -0.944 174.535 175.328 0.252 0.000 0.979 119 H CA -1.259 54.914 56.048 0.209 0.000 1.326 119 H CB 1.205 31.000 29.762 0.056 0.000 1.600 119 H HN 0.439 nan 8.280 nan 0.000 0.520 120 K N 2.003 122.554 120.400 0.253 0.000 2.168 120 K HA 0.276 4.596 4.320 0.001 0.000 0.258 120 K C 0.038 176.647 176.600 0.016 0.000 1.010 120 K CA -0.399 55.896 56.287 0.013 0.000 0.929 120 K CB 0.795 33.232 32.500 -0.106 0.000 0.998 120 K HN 0.539 nan 8.250 nan 0.000 0.479 121 Q N 0.585 120.353 119.800 -0.054 0.000 2.418 121 Q HA 0.319 4.659 4.340 0.001 0.000 0.276 121 Q C 0.171 176.143 176.000 -0.047 0.000 1.081 121 Q CA -0.974 54.812 55.803 -0.028 0.000 0.864 121 Q CB 1.123 29.850 28.738 -0.019 0.000 1.384 121 Q HN 0.402 nan 8.270 nan 0.000 0.467 122 I N 1.263 121.815 120.570 -0.030 0.000 3.472 122 I HA -0.048 4.122 4.170 0.001 0.000 0.313 122 I C 0.056 176.151 176.117 -0.036 0.000 1.173 122 I CA 1.123 62.406 61.300 -0.029 0.000 1.198 122 I CB -0.487 37.503 38.000 -0.018 0.000 0.992 122 I HN 0.608 nan 8.210 nan 0.000 0.538 123 M N -0.829 118.738 119.600 -0.054 0.000 4.752 123 M HA 0.303 4.784 4.480 0.001 0.000 0.582 123 M C 0.656 176.902 176.300 -0.090 0.000 2.135 123 M CA 0.463 55.729 55.300 -0.056 0.000 0.515 123 M CB 0.162 32.739 32.600 -0.037 0.000 1.472 123 M HN 0.211 nan 8.290 nan 0.000 0.624 124 G N -0.349 108.372 108.800 -0.132 0.000 3.329 124 G HA2 -0.251 3.710 3.960 0.001 0.000 0.220 124 G HA3 -0.251 3.710 3.960 0.001 0.000 0.220 124 G C 0.656 175.339 174.900 -0.362 0.000 1.358 124 G CA -0.023 44.950 45.100 -0.211 0.000 0.856 124 G HN 1.008 nan 8.290 nan 0.000 0.551 125 G N 0.505 109.151 108.800 -0.257 0.000 2.559 125 G HA2 0.420 4.380 3.960 0.001 0.000 0.235 125 G HA3 0.420 4.380 3.960 0.001 0.000 0.235 125 G C -0.104 174.612 174.900 -0.307 0.000 1.266 125 G CA 0.081 45.023 45.100 -0.264 0.000 0.847 125 G HN 0.568 nan 8.290 nan 0.000 0.583 126 F N 0.849 120.813 119.950 0.024 0.000 2.438 126 F HA 0.250 4.777 4.527 0.001 0.000 0.356 126 F C 1.746 177.591 175.800 0.076 0.000 1.099 126 F CA -0.482 57.559 58.000 0.068 0.000 1.185 126 F CB 1.758 40.843 39.000 0.141 0.000 1.115 126 F HN 0.640 nan 8.300 nan 0.000 0.526 127 K N 1.835 122.367 120.400 0.219 0.000 2.107 127 K HA -0.296 4.024 4.320 0.001 0.000 0.211 127 K C 1.410 178.063 176.600 0.088 0.000 1.049 127 K CA 2.279 58.632 56.287 0.111 0.000 0.927 127 K CB 0.076 32.615 32.500 0.067 0.000 0.714 127 K HN 0.647 nan 8.250 nan 0.000 0.452 128 E N -0.303 119.963 120.200 0.110 0.000 2.153 128 E HA -0.114 4.237 4.350 0.001 0.000 0.194 128 E C 1.859 178.528 176.600 0.115 0.000 0.988 128 E CA 1.769 58.165 56.400 -0.005 0.000 0.811 128 E CB -0.190 29.417 29.700 -0.154 0.000 0.746 128 E HN 0.388 nan 8.360 nan 0.000 0.466 129 T N 0.357 115.053 114.554 0.236 0.000 2.978 129 T HA 0.002 4.353 4.350 0.001 0.000 0.262 129 T C 1.625 176.437 174.700 0.188 0.000 1.063 129 T CA 0.478 62.729 62.100 0.251 0.000 1.140 129 T CB 0.093 69.153 68.868 0.319 0.000 0.886 129 T HN -0.057 nan 8.240 nan 0.000 0.470 130 K N 1.608 122.094 120.400 0.143 0.000 2.025 130 K HA -0.013 4.307 4.320 0.001 0.000 0.207 130 K C 2.241 178.884 176.600 0.073 0.000 1.049 130 K CA 1.265 57.614 56.287 0.102 0.000 0.933 130 K CB -0.262 32.279 32.500 0.068 0.000 0.714 130 K HN 0.455 nan 8.250 nan 0.000 0.438 131 E N 0.110 120.332 120.200 0.036 0.000 2.160 131 E HA -0.168 4.183 4.350 0.001 0.000 0.195 131 E C 1.806 178.385 176.600 -0.035 0.000 0.991 131 E CA 1.073 57.464 56.400 -0.015 0.000 0.810 131 E CB -0.020 29.646 29.700 -0.056 0.000 0.742 131 E HN 0.293 nan 8.360 nan 0.000 0.466 132 A N 1.064 123.890 122.820 0.010 0.000 1.930 132 A HA -0.140 4.180 4.320 0.001 0.000 0.215 132 A C 2.054 179.698 177.584 0.100 0.000 1.176 132 A CA 0.762 52.792 52.037 -0.011 0.000 0.632 132 A CB -0.082 18.996 19.000 0.130 0.000 0.819 132 A HN 0.037 nan 8.150 nan 0.000 0.445 133 E N 0.693 121.010 120.200 0.195 0.000 2.031 133 E HA -0.179 4.172 4.350 0.001 0.000 0.193 133 E C 1.430 178.094 176.600 0.106 0.000 0.994 133 E CA 1.432 57.977 56.400 0.241 0.000 0.800 133 E CB -0.302 29.546 29.700 0.248 0.000 0.752 133 E HN 0.565 nan 8.360 nan 0.000 0.447 134 D N -0.435 120.002 120.400 0.061 0.000 2.117 134 D HA -0.129 4.512 4.640 0.001 0.000 0.197 134 D C 1.895 178.183 176.300 -0.020 0.000 0.987 134 D CA 1.366 55.382 54.000 0.027 0.000 0.829 134 D CB -0.525 40.284 40.800 0.015 0.000 0.961 134 D HN 0.287 nan 8.370 nan 0.000 0.460 135 G N 0.089 108.842 108.800 -0.077 0.000 2.418 135 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 135 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 135 G C 1.594 176.389 174.900 -0.176 0.000 1.158 135 G CA 0.132 45.142 45.100 -0.149 0.000 0.771 135 G HN 0.227 nan 8.290 nan 0.000 0.545 136 F N 0.590 120.412 119.950 -0.214 0.000 2.171 136 F HA 0.023 4.551 4.527 0.001 0.000 0.300 136 F C 3.058 178.605 175.800 -0.423 0.000 1.090 136 F CA 0.924 58.657 58.000 -0.445 0.000 1.293 136 F CB 0.045 38.434 39.000 -1.019 0.000 1.013 136 F HN -0.010 nan 8.300 nan 0.000 0.486 137 R N 0.220 120.655 120.500 -0.108 0.000 2.073 137 R HA -0.168 4.172 4.340 0.001 0.000 0.234 137 R C 2.228 178.567 176.300 0.066 0.000 1.134 137 R CA 1.373 57.488 56.100 0.024 0.000 0.952 137 R CB -0.328 30.020 30.300 0.079 0.000 0.850 137 R HN 0.174 nan 8.270 nan 0.000 0.433 138 K N 0.349 120.771 120.400 0.038 0.000 2.032 138 K HA -0.130 4.190 4.320 0.001 0.000 0.209 138 K C 1.969 178.621 176.600 0.086 0.000 1.048 138 K CA 1.554 57.871 56.287 0.050 0.000 0.927 138 K CB -0.119 32.392 32.500 0.019 0.000 0.712 138 K HN 0.165 nan 8.250 nan 0.000 0.441 139 A N 0.519 123.390 122.820 0.085 0.000 2.121 139 A HA -0.176 4.144 4.320 0.001 0.000 0.218 139 A C 1.852 179.600 177.584 0.273 0.000 1.154 139 A CA 1.311 53.434 52.037 0.143 0.000 0.679 139 A CB -0.240 18.825 19.000 0.108 0.000 0.795 139 A HN 0.477 nan 8.150 nan 0.000 0.458 140 Q N -1.015 118.948 119.800 0.272 0.000 2.392 140 Q HA 0.069 4.409 4.340 0.001 0.000 0.219 140 Q C 1.899 178.071 176.000 0.287 0.000 0.895 140 Q CA 0.344 56.387 55.803 0.399 0.000 0.929 140 Q CB 0.029 28.987 28.738 0.367 0.000 1.077 140 Q HN 0.620 nan 8.270 nan 0.000 0.532 141 K N 0.573 121.090 120.400 0.195 0.000 2.077 141 K HA -0.194 4.127 4.320 0.001 0.000 0.213 141 K C -1.011 175.660 176.600 0.118 0.000 1.051 141 K CA 1.991 58.361 56.287 0.138 0.000 0.929 141 K CB -0.409 32.152 32.500 0.102 0.000 0.715 141 K HN 0.265 nan 8.250 nan 0.000 0.451 142 P HA -0.155 nan 4.420 nan 0.000 0.216 142 P C 1.129 178.476 177.300 0.079 0.000 1.156 142 P CA 0.750 63.909 63.100 0.098 0.000 0.855 142 P CB -0.442 31.328 31.700 0.117 0.000 0.786 143 W N 1.773 123.009 121.300 -0.105 0.000 2.342 143 W HA -0.196 4.464 4.660 0.000 0.000 0.297 143 W C 1.863 178.259 176.519 -0.206 0.000 1.213 143 W CA 1.918 59.087 57.345 -0.293 0.000 1.251 143 W CB -0.758 28.186 29.460 -0.860 0.000 1.136 143 W HN -0.085 nan 8.180 nan 0.000 0.526 144 A N 1.157 124.009 122.820 0.054 0.000 1.873 144 A HA -0.332 3.988 4.320 0.001 0.000 0.218 144 A C 2.037 179.557 177.584 -0.107 0.000 1.193 144 A CA 2.740 54.776 52.037 -0.002 0.000 0.629 144 A CB -1.170 17.881 19.000 0.085 0.000 0.826 144 A HN 0.396 nan 8.150 nan 0.000 0.447 145 K N -0.533 119.823 120.400 -0.073 0.000 2.026 145 K HA -0.210 4.111 4.320 0.001 0.000 0.208 145 K C 2.029 178.538 176.600 -0.151 0.000 1.048 145 K CA 1.914 58.151 56.287 -0.082 0.000 0.929 145 K CB -0.180 32.296 32.500 -0.040 0.000 0.713 145 K HN 0.262 nan 8.250 nan 0.000 0.439 146 K N -0.121 120.142 120.400 -0.227 0.000 2.074 146 K HA -0.114 4.207 4.320 0.001 0.000 0.209 146 K C 2.043 178.432 176.600 -0.351 0.000 1.048 146 K CA 1.829 57.934 56.287 -0.303 0.000 0.926 146 K CB -0.040 32.206 32.500 -0.424 0.000 0.713 146 K HN 0.191 nan 8.250 nan 0.000 0.444 147 M N 0.371 119.709 119.600 -0.438 0.000 2.156 147 M HA -0.083 4.397 4.480 0.001 0.000 0.264 147 M C 1.737 177.919 176.300 -0.197 0.000 1.067 147 M CA 1.605 56.683 55.300 -0.371 0.000 1.131 147 M CB -0.668 31.693 32.600 -0.398 0.000 1.368 147 M HN 0.034 nan 8.290 nan 0.000 0.416 148 K N 0.052 120.363 120.400 -0.148 0.000 2.148 148 K HA -0.161 4.159 4.320 0.001 0.000 0.204 148 K C 1.957 178.509 176.600 -0.080 0.000 1.050 148 K CA 1.109 57.342 56.287 -0.090 0.000 0.942 148 K CB -0.054 32.408 32.500 -0.063 0.000 0.724 148 K HN 0.391 nan 8.250 nan 0.000 0.446 149 E N 0.654 120.795 120.200 -0.099 0.000 2.285 149 E HA -0.090 4.260 4.350 0.001 0.000 0.194 149 E C 1.833 178.389 176.600 -0.072 0.000 0.997 149 E CA 0.121 56.474 56.400 -0.078 0.000 0.845 149 E CB 0.265 29.914 29.700 -0.085 0.000 0.782 149 E HN 0.122 nan 8.360 nan 0.000 0.491 150 L N 0.993 122.152 121.223 -0.108 0.000 2.068 150 L HA -0.076 4.265 4.340 0.001 0.000 0.204 150 L C 1.904 178.774 176.870 -0.000 0.000 1.076 150 L CA 1.861 56.657 54.840 -0.073 0.000 0.753 150 L CB -0.524 41.443 42.059 -0.153 0.000 0.910 150 L HN 0.094 nan 8.230 nan 0.000 0.439 151 E N 0.069 120.242 120.200 -0.045 0.000 2.268 151 E HA -0.084 4.266 4.350 0.001 0.000 0.195 151 E C 2.111 178.687 176.600 -0.040 0.000 0.995 151 E CA 1.103 57.476 56.400 -0.045 0.000 0.836 151 E CB -0.037 29.627 29.700 -0.059 0.000 0.763 151 E HN 0.552 nan 8.360 nan 0.000 0.491 152 A N 0.296 123.099 122.820 -0.028 0.000 1.972 152 A HA -0.083 4.237 4.320 0.001 0.000 0.219 152 A C 2.254 179.840 177.584 0.003 0.000 1.169 152 A CA 1.800 53.827 52.037 -0.017 0.000 0.635 152 A CB -0.495 18.495 19.000 -0.017 0.000 0.810 152 A HN 0.329 nan 8.150 nan 0.000 0.446 153 A N -0.929 121.913 122.820 0.036 0.000 2.044 153 A HA 0.120 4.440 4.320 0.001 0.000 0.213 153 A C 2.020 179.607 177.584 0.005 0.000 1.169 153 A CA 1.259 53.349 52.037 0.087 0.000 0.724 153 A CB -0.227 18.882 19.000 0.182 0.000 0.840 153 A HN 0.484 nan 8.150 nan 0.000 0.463 154 K N 0.499 120.847 120.400 -0.087 0.000 2.001 154 K HA -0.119 4.202 4.320 0.001 0.000 0.208 154 K C 1.843 178.258 176.600 -0.308 0.000 1.048 154 K CA 1.545 57.571 56.287 -0.436 0.000 0.932 154 K CB -0.196 32.115 32.500 -0.316 0.000 0.715 154 K HN 0.353 nan 8.250 nan 0.000 0.437 155 K N 0.104 120.404 120.400 -0.167 0.000 2.103 155 K HA -0.143 4.177 4.320 0.001 0.000 0.207 155 K C 2.130 178.716 176.600 -0.023 0.000 1.048 155 K CA 1.311 57.549 56.287 -0.082 0.000 0.930 155 K CB -0.142 32.328 32.500 -0.051 0.000 0.716 155 K HN 0.228 nan 8.250 nan 0.000 0.444 156 A N 0.554 123.367 122.820 -0.012 0.000 1.898 156 A HA -0.188 4.132 4.320 0.001 0.000 0.216 156 A C 2.054 179.668 177.584 0.050 0.000 1.181 156 A CA 1.228 53.278 52.037 0.021 0.000 0.620 156 A CB -0.614 18.408 19.000 0.036 0.000 0.819 156 A HN 0.466 nan 8.150 nan 0.000 0.442 157 Y N -0.552 119.696 120.300 -0.088 0.000 2.286 157 Y HA -0.105 4.445 4.550 0.000 0.000 0.293 157 Y C 2.289 178.190 175.900 0.002 0.000 1.124 157 Y CA 1.833 59.890 58.100 -0.071 0.000 1.178 157 Y CB -0.420 37.937 38.460 -0.172 0.000 1.010 157 Y HN 0.499 nan 8.280 nan 0.000 0.536 158 H N -0.849 118.126 119.070 -0.159 0.000 2.489 158 H HA -0.138 4.418 4.556 0.000 0.000 0.293 158 H C 1.829 177.049 175.328 -0.180 0.000 1.066 158 H CA 1.014 56.942 56.048 -0.199 0.000 1.305 158 H CB 0.278 29.980 29.762 -0.099 0.000 1.386 158 H HN 0.347 nan 8.280 nan 0.000 0.551 159 L N 0.242 121.453 121.223 -0.020 0.000 2.068 159 L HA -0.004 4.336 4.340 0.001 0.000 0.204 159 L C 2.641 179.456 176.870 -0.092 0.000 1.076 159 L CA 1.311 56.124 54.840 -0.046 0.000 0.753 159 L CB -0.436 41.610 42.059 -0.022 0.000 0.910 159 L HN 0.125 nan 8.230 nan 0.000 0.439 160 A N -1.572 121.180 122.820 -0.113 0.000 1.933 160 A HA -0.231 4.089 4.320 0.001 0.000 0.218 160 A C 2.271 179.746 177.584 -0.182 0.000 1.175 160 A CA 1.827 53.791 52.037 -0.122 0.000 0.628 160 A CB -1.356 17.590 19.000 -0.091 0.000 0.814 160 A HN 0.594 nan 8.150 nan 0.000 0.444 161 C N -0.914 118.201 119.300 -0.308 0.000 2.456 161 C HA 0.071 4.531 4.460 0.001 0.000 0.279 161 C C 2.497 177.361 174.990 -0.210 0.000 1.427 161 C CA 1.051 59.878 59.018 -0.319 0.000 1.778 161 C CB -0.995 26.430 27.740 -0.524 0.000 1.842 161 C HN 0.728 nan 8.230 nan 0.000 0.531 162 K N 1.325 121.622 120.400 -0.173 0.000 2.137 162 K HA -0.086 4.234 4.320 0.001 0.000 0.202 162 K C 1.940 178.488 176.600 -0.087 0.000 1.052 162 K CA 1.049 57.264 56.287 -0.118 0.000 0.961 162 K CB -0.083 32.358 32.500 -0.098 0.000 0.741 162 K HN 0.283 nan 8.250 nan 0.000 0.452 163 E N 1.226 121.376 120.200 -0.083 0.000 2.160 163 E HA -0.211 4.139 4.350 0.001 0.000 0.195 163 E C 1.589 178.155 176.600 -0.056 0.000 0.991 163 E CA 1.507 57.871 56.400 -0.060 0.000 0.810 163 E CB 0.135 29.803 29.700 -0.053 0.000 0.742 163 E HN 0.390 nan 8.360 nan 0.000 0.466 164 E N -0.946 119.213 120.200 -0.068 0.000 2.318 164 E HA -0.102 4.248 4.350 0.001 0.000 0.193 164 E C 1.894 178.461 176.600 -0.054 0.000 0.998 164 E CA 0.151 56.518 56.400 -0.056 0.000 0.859 164 E CB 0.077 29.742 29.700 -0.060 0.000 0.812 164 E HN -0.026 nan 8.360 nan 0.000 0.492 165 R N 1.062 121.522 120.500 -0.066 0.000 2.070 165 R HA -0.089 4.252 4.340 0.001 0.000 0.232 165 R C 2.145 178.418 176.300 -0.044 0.000 1.138 165 R CA 1.509 57.574 56.100 -0.059 0.000 0.936 165 R CB -0.984 29.273 30.300 -0.071 0.000 0.839 165 R HN 0.274 nan 8.270 nan 0.000 0.429 166 L N -0.032 121.165 121.223 -0.043 0.000 2.141 166 L HA 0.011 4.351 4.340 0.001 0.000 0.209 166 L C 1.900 178.753 176.870 -0.028 0.000 1.094 166 L CA 1.311 56.131 54.840 -0.033 0.000 0.763 166 L CB -0.388 41.652 42.059 -0.032 0.000 0.908 166 L HN 0.427 nan 8.230 nan 0.000 0.437 167 A N -0.988 121.813 122.820 -0.031 0.000 2.209 167 A HA -0.170 4.150 4.320 0.001 0.000 0.212 167 A C 2.067 179.638 177.584 -0.022 0.000 1.158 167 A CA 0.930 52.952 52.037 -0.025 0.000 0.742 167 A CB -0.384 18.601 19.000 -0.026 0.000 0.790 167 A HN 0.495 nan 8.150 nan 0.000 0.472 168 M N -0.243 119.343 119.600 -0.024 0.000 2.428 168 M HA 0.066 4.546 4.480 0.001 0.000 0.239 168 M C -0.021 176.268 176.300 -0.018 0.000 1.121 168 M CA 0.384 55.672 55.300 -0.021 0.000 1.019 168 M CB -0.105 32.482 32.600 -0.023 0.000 1.485 168 M HN 0.298 nan 8.290 nan 0.000 0.484 189 V N 1.632 121.543 119.914 -0.005 0.000 2.809 189 V HA -0.030 4.090 4.120 0.001 0.000 0.256 189 V C 1.138 177.229 176.094 -0.006 0.000 1.080 189 V CA 1.911 64.208 62.300 -0.005 0.000 1.102 189 V CB -0.653 31.168 31.823 -0.004 0.000 0.705 189 V HN 0.455 nan 8.190 nan 0.000 0.475 190 D N -0.315 120.082 120.400 -0.005 0.000 2.319 190 D HA 0.008 4.648 4.640 0.001 0.000 0.230 190 D C 1.825 178.120 176.300 -0.008 0.000 1.094 190 D CA 0.087 54.084 54.000 -0.005 0.000 0.856 190 D CB 0.152 40.949 40.800 -0.004 0.000 0.915 190 D HN 0.287 nan 8.370 nan 0.000 0.517 191 K N 0.223 120.617 120.400 -0.009 0.000 2.155 191 K HA 0.019 4.339 4.320 0.001 0.000 0.203 191 K C 0.804 177.396 176.600 -0.014 0.000 1.052 191 K CA 0.478 56.757 56.287 -0.012 0.000 0.948 191 K CB 0.550 33.042 32.500 -0.013 0.000 0.728 191 K HN 0.039 nan 8.250 nan 0.000 0.448 192 V N 1.481 121.388 119.914 -0.012 0.000 2.611 192 V HA 0.088 4.209 4.120 0.001 0.000 0.286 192 V C -0.185 175.904 176.094 -0.008 0.000 1.118 192 V CA -0.070 62.223 62.300 -0.012 0.000 1.334 192 V CB 0.614 32.429 31.823 -0.013 0.000 1.555 192 V HN 0.158 nan 8.190 nan 0.000 0.594 193 D N 0.359 120.755 120.400 -0.007 0.000 2.278 193 D HA 0.024 4.664 4.640 0.001 0.000 0.228 193 D C 1.682 177.981 176.300 -0.002 0.000 1.364 193 D CA 0.079 54.077 54.000 -0.003 0.000 1.345 193 D CB 0.403 41.201 40.800 -0.002 0.000 1.961 193 D HN 0.041 nan 8.370 nan 0.000 0.396 194 K N 0.077 120.475 120.400 -0.004 0.000 2.147 194 K HA 0.028 4.349 4.320 0.001 0.000 0.205 194 K C 1.880 178.478 176.600 -0.005 0.000 1.049 194 K CA 1.398 57.683 56.287 -0.003 0.000 0.936 194 K CB -0.334 32.164 32.500 -0.004 0.000 0.722 194 K HN 0.313 nan 8.250 nan 0.000 0.446 195 C N -0.357 118.938 119.300 -0.009 0.000 2.507 195 C HA 0.186 4.646 4.460 0.001 0.000 0.280 195 C C 2.560 177.542 174.990 -0.014 0.000 1.345 195 C CA -0.002 59.007 59.018 -0.015 0.000 1.736 195 C CB -0.583 27.145 27.740 -0.021 0.000 2.060 195 C HN 0.512 nan 8.230 nan 0.000 0.498 196 R N 0.613 121.107 120.500 -0.010 0.000 2.091 196 R HA -0.201 4.140 4.340 0.001 0.000 0.238 196 R C 2.298 178.602 176.300 0.007 0.000 1.136 196 R CA 2.027 58.125 56.100 -0.004 0.000 0.959 196 R CB -0.615 29.684 30.300 -0.002 0.000 0.856 196 R HN 0.685 nan 8.270 nan 0.000 0.437 197 Q N 0.018 119.822 119.800 0.008 0.000 2.224 197 Q HA -0.185 4.156 4.340 0.001 0.000 0.203 197 Q C 1.091 177.102 176.000 0.019 0.000 0.970 197 Q CA 1.941 57.752 55.803 0.014 0.000 0.865 197 Q CB 0.023 28.767 28.738 0.010 0.000 0.922 197 Q HN 0.332 nan 8.270 nan 0.000 0.445 198 D N -1.103 119.304 120.400 0.011 0.000 2.183 198 D HA -0.095 4.545 4.640 0.001 0.000 0.203 198 D C 1.590 177.904 176.300 0.023 0.000 0.969 198 D CA 0.767 54.775 54.000 0.013 0.000 0.842 198 D CB 0.374 41.173 40.800 -0.001 0.000 0.957 198 D HN 0.114 nan 8.370 nan 0.000 0.484 199 V N 0.878 120.801 119.914 0.015 0.000 2.951 199 V HA -0.121 3.999 4.120 0.001 0.000 0.255 199 V C 2.251 178.410 176.094 0.109 0.000 1.088 199 V CA 1.375 63.687 62.300 0.019 0.000 1.109 199 V CB -0.387 31.412 31.823 -0.041 0.000 0.724 199 V HN 0.383 nan 8.190 nan 0.000 0.471 200 Q N 0.411 120.263 119.800 0.088 0.000 2.250 200 Q HA -0.087 4.253 4.340 0.001 0.000 0.200 200 Q C 2.005 178.064 176.000 0.098 0.000 0.941 200 Q CA 1.121 56.986 55.803 0.103 0.000 0.872 200 Q CB -0.177 28.600 28.738 0.066 0.000 0.965 200 Q HN 0.472 nan 8.270 nan 0.000 0.480 201 K N 0.098 120.544 120.400 0.077 0.000 2.426 201 K HA 0.033 4.354 4.320 0.001 0.000 0.193 201 K C 1.664 178.314 176.600 0.084 0.000 1.028 201 K CA 0.927 57.252 56.287 0.065 0.000 1.047 201 K CB 0.337 32.863 32.500 0.043 0.000 0.821 201 K HN 0.157 nan 8.250 nan 0.000 0.513 202 T N -0.460 114.168 114.554 0.123 0.000 3.054 202 T HA -0.021 4.329 4.350 0.001 0.000 0.259 202 T C 1.545 176.391 174.700 0.243 0.000 1.092 202 T CA 0.652 62.851 62.100 0.165 0.000 1.121 202 T CB 0.151 69.118 68.868 0.164 0.000 0.912 202 T HN 0.216 nan 8.240 nan 0.000 0.489 203 Q N 0.091 120.048 119.800 0.261 0.000 2.331 203 Q HA 0.035 4.375 4.340 0.001 0.000 0.203 203 Q C 2.003 178.042 176.000 0.065 0.000 0.944 203 Q CA 0.865 56.747 55.803 0.132 0.000 0.892 203 Q CB 0.087 28.925 28.738 0.168 0.000 0.983 203 Q HN 0.630 nan 8.270 nan 0.000 0.482 204 E N 0.106 120.349 120.200 0.072 0.000 2.152 204 E HA -0.198 4.152 4.350 0.001 0.000 0.192 204 E C 1.734 178.350 176.600 0.027 0.000 0.983 204 E CA 0.945 57.365 56.400 0.034 0.000 0.818 204 E CB 0.206 29.925 29.700 0.033 0.000 0.758 204 E HN -0.013 nan 8.360 nan 0.000 0.467 205 K N -0.378 120.055 120.400 0.056 0.000 2.116 205 K HA -0.120 4.200 4.320 0.001 0.000 0.203 205 K C 1.777 178.416 176.600 0.064 0.000 1.052 205 K CA 1.126 57.443 56.287 0.050 0.000 0.952 205 K CB -0.507 32.029 32.500 0.062 0.000 0.729 205 K HN 0.293 nan 8.250 nan 0.000 0.446 206 Y N 1.049 121.309 120.300 -0.066 0.000 2.133 206 Y HA -0.152 4.398 4.550 0.000 0.000 0.287 206 Y C 1.790 177.614 175.900 -0.126 0.000 1.134 206 Y CA 1.855 59.885 58.100 -0.116 0.000 1.133 206 Y CB 0.182 38.516 38.460 -0.210 0.000 0.987 206 Y HN 0.162 nan 8.280 nan 0.000 0.502 207 E N 0.196 120.272 120.200 -0.206 0.000 2.077 207 E HA -0.247 4.103 4.350 0.001 0.000 0.193 207 E C 2.114 178.598 176.600 -0.192 0.000 0.989 207 E CA 1.331 57.574 56.400 -0.263 0.000 0.800 207 E CB -0.098 29.517 29.700 -0.141 0.000 0.746 207 E HN 0.369 nan 8.360 nan 0.000 0.452 208 K N 0.613 120.943 120.400 -0.116 0.000 2.057 208 K HA -0.112 4.208 4.320 0.001 0.000 0.206 208 K C 2.068 178.610 176.600 -0.097 0.000 1.050 208 K CA 0.782 57.019 56.287 -0.083 0.000 0.935 208 K CB 0.091 32.564 32.500 -0.045 0.000 0.715 208 K HN -0.067 nan 8.250 nan 0.000 0.439 209 V N 1.336 121.185 119.914 -0.108 0.000 2.307 209 V HA -0.239 3.881 4.120 0.001 0.000 0.245 209 V C 2.209 178.198 176.094 -0.174 0.000 1.045 209 V CA 1.573 63.803 62.300 -0.117 0.000 1.024 209 V CB -0.388 31.382 31.823 -0.089 0.000 0.651 209 V HN 0.356 nan 8.190 nan 0.000 0.449 210 L N 0.300 121.361 121.223 -0.270 0.000 2.079 210 L HA -0.214 4.126 4.340 0.001 0.000 0.210 210 L C 2.432 179.182 176.870 -0.200 0.000 1.081 210 L CA 2.347 56.998 54.840 -0.316 0.000 0.752 210 L CB -0.662 41.070 42.059 -0.545 0.000 0.896 210 L HN 0.492 nan 8.230 nan 0.000 0.433 211 E N -0.805 119.298 120.200 -0.162 0.000 2.031 211 E HA -0.299 4.051 4.350 0.001 0.000 0.193 211 E C 1.797 178.355 176.600 -0.070 0.000 0.994 211 E CA 1.616 57.956 56.400 -0.101 0.000 0.800 211 E CB -0.174 29.476 29.700 -0.083 0.000 0.752 211 E HN 0.620 nan 8.360 nan 0.000 0.447 212 D N -0.441 119.916 120.400 -0.072 0.000 2.178 212 D HA -0.124 4.516 4.640 0.001 0.000 0.201 212 D C 1.957 178.234 176.300 -0.038 0.000 0.980 212 D CA 0.880 54.852 54.000 -0.046 0.000 0.842 212 D CB 0.156 40.926 40.800 -0.049 0.000 0.948 212 D HN 0.075 nan 8.370 nan 0.000 0.472 213 V N 0.002 119.866 119.914 -0.083 0.000 2.392 213 V HA -0.168 3.953 4.120 0.001 0.000 0.249 213 V C 2.417 178.546 176.094 0.058 0.000 1.059 213 V CA 1.962 64.204 62.300 -0.096 0.000 1.051 213 V CB -0.850 30.840 31.823 -0.223 0.000 0.658 213 V HN 0.399 nan 8.190 nan 0.000 0.455 214 G N -0.771 108.047 108.800 0.030 0.000 2.430 214 G HA2 -0.126 3.834 3.960 0.001 0.000 0.216 214 G HA3 -0.126 3.834 3.960 0.001 0.000 0.216 214 G C 1.616 176.550 174.900 0.057 0.000 1.146 214 G CA 0.245 45.383 45.100 0.063 0.000 0.793 214 G HN 0.463 nan 8.290 nan 0.000 0.537 215 K N 0.486 120.907 120.400 0.036 0.000 2.097 215 K HA -0.073 4.248 4.320 0.001 0.000 0.205 215 K C 2.718 179.353 176.600 0.059 0.000 1.050 215 K CA 1.600 57.907 56.287 0.032 0.000 0.938 215 K CB -0.245 32.264 32.500 0.014 0.000 0.718 215 K HN 0.455 nan 8.250 nan 0.000 0.442 216 T N -1.857 112.753 114.554 0.093 0.000 3.088 216 T HA -0.008 4.343 4.350 0.001 0.000 0.259 216 T C 1.895 176.710 174.700 0.191 0.000 1.122 216 T CA 0.868 63.049 62.100 0.136 0.000 1.095 216 T CB -0.147 68.811 68.868 0.150 0.000 0.930 216 T HN -0.054 nan 8.240 nan 0.000 0.508 217 T N 3.182 117.849 114.554 0.188 0.000 2.684 217 T HA -0.035 4.315 4.350 0.001 0.000 0.267 217 T C -0.605 174.101 174.700 0.012 0.000 1.036 217 T CA 1.705 63.875 62.100 0.116 0.000 1.148 217 T CB -1.159 67.746 68.868 0.062 0.000 0.863 217 T HN 0.432 nan 8.240 nan 0.000 0.436 218 P HA -0.086 nan 4.420 nan 0.000 0.215 218 P C 1.569 178.871 177.300 0.003 0.000 1.157 218 P CA 1.138 64.222 63.100 -0.027 0.000 0.863 218 P CB -0.108 31.587 31.700 -0.009 0.000 0.787 219 Q N -1.619 118.212 119.800 0.052 0.000 2.181 219 Q HA -0.253 4.087 4.340 0.001 0.000 0.205 219 Q C 2.113 178.181 176.000 0.114 0.000 0.980 219 Q CA 1.392 57.242 55.803 0.077 0.000 0.862 219 Q CB -0.641 28.153 28.738 0.095 0.000 0.905 219 Q HN 0.154 nan 8.270 nan 0.000 0.429 220 Y N 0.383 120.669 120.300 -0.023 0.000 2.114 220 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 220 Y C 1.858 177.738 175.900 -0.034 0.000 1.143 220 Y CA 2.010 60.072 58.100 -0.062 0.000 1.135 220 Y CB -0.349 37.948 38.460 -0.272 0.000 0.980 220 Y HN 0.122 nan 8.280 nan 0.000 0.499 221 M N -0.041 119.374 119.600 -0.309 0.000 2.059 221 M HA -0.224 4.257 4.480 0.001 0.000 0.259 221 M C 2.248 178.551 176.300 0.005 0.000 1.072 221 M CA 2.215 57.345 55.300 -0.284 0.000 1.117 221 M CB -0.549 31.806 32.600 -0.408 0.000 1.320 221 M HN 0.212 nan 8.290 nan 0.000 0.408 222 E N 0.108 120.302 120.200 -0.009 0.000 2.086 222 E HA -0.204 4.146 4.350 0.001 0.000 0.200 222 E C 2.010 178.641 176.600 0.052 0.000 1.012 222 E CA 1.591 58.010 56.400 0.033 0.000 0.812 222 E CB -0.321 29.392 29.700 0.022 0.000 0.743 222 E HN 0.598 nan 8.360 nan 0.000 0.453 223 G N 0.128 108.955 108.800 0.045 0.000 2.422 223 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 223 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 223 G C 1.447 176.391 174.900 0.075 0.000 1.146 223 G CA 0.835 45.969 45.100 0.057 0.000 0.769 223 G HN 0.124 nan 8.290 nan 0.000 0.547 224 M N 0.209 119.868 119.600 0.097 0.000 2.160 224 M HA 0.080 4.561 4.480 0.001 0.000 0.264 224 M C 2.400 178.880 176.300 0.300 0.000 1.073 224 M CA 0.717 56.168 55.300 0.251 0.000 1.142 224 M CB -0.963 31.792 32.600 0.257 0.000 1.358 224 M HN 0.143 nan 8.290 nan 0.000 0.422 225 E N 0.841 121.184 120.200 0.240 0.000 2.114 225 E HA -0.236 4.114 4.350 0.001 0.000 0.199 225 E C 1.953 178.657 176.600 0.173 0.000 1.008 225 E CA 1.496 58.017 56.400 0.202 0.000 0.810 225 E CB -0.302 29.493 29.700 0.157 0.000 0.739 225 E HN 0.615 nan 8.360 nan 0.000 0.456 226 Q N -0.193 119.666 119.800 0.098 0.000 2.230 226 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 226 Q C 2.296 178.280 176.000 -0.026 0.000 0.963 226 Q CA 0.809 56.633 55.803 0.034 0.000 0.866 226 Q CB 0.198 28.944 28.738 0.013 0.000 0.931 226 Q HN 0.091 nan 8.270 nan 0.000 0.452 227 V N 0.219 120.094 119.914 -0.066 0.000 2.302 227 V HA -0.216 3.904 4.120 0.001 0.000 0.243 227 V C 1.808 177.753 176.094 -0.247 0.000 1.036 227 V CA 1.625 63.742 62.300 -0.305 0.000 1.020 227 V CB -0.585 30.818 31.823 -0.699 0.000 0.657 227 V HN 0.350 nan 8.190 nan 0.000 0.453 228 F N 1.620 121.499 119.950 -0.118 0.000 2.087 228 F HA -0.333 4.194 4.527 0.001 0.000 0.299 228 F C 2.492 178.298 175.800 0.010 0.000 1.100 228 F CA 2.469 60.535 58.000 0.109 0.000 1.226 228 F CB -0.142 38.909 39.000 0.085 0.000 0.983 228 F HN 0.243 nan 8.300 nan 0.000 0.479 229 E N 0.649 120.817 120.200 -0.054 0.000 2.070 229 E HA -0.308 4.042 4.350 0.001 0.000 0.197 229 E C 2.087 178.580 176.600 -0.179 0.000 1.004 229 E CA 2.231 58.545 56.400 -0.144 0.000 0.805 229 E CB -0.587 29.104 29.700 -0.016 0.000 0.744 229 E HN 0.643 nan 8.360 nan 0.000 0.451 230 Q N -0.887 118.830 119.800 -0.137 0.000 2.197 230 Q HA -0.184 4.156 4.340 0.001 0.000 0.207 230 Q C 2.432 178.379 176.000 -0.089 0.000 0.984 230 Q CA 1.658 57.394 55.803 -0.111 0.000 0.869 230 Q CB -0.235 28.428 28.738 -0.125 0.000 0.906 230 Q HN 0.462 nan 8.270 nan 0.000 0.426 231 C N 0.311 119.525 119.300 -0.143 0.000 2.466 231 C HA -0.058 4.402 4.460 0.001 0.000 0.278 231 C C 2.464 177.370 174.990 -0.140 0.000 1.288 231 C CA 0.063 59.037 59.018 -0.073 0.000 1.722 231 C CB -0.692 27.018 27.740 -0.050 0.000 2.017 231 C HN 0.499 nan 8.230 nan 0.000 0.488 232 Q N 0.970 120.561 119.800 -0.348 0.000 2.135 232 Q HA -0.191 4.150 4.340 0.001 0.000 0.204 232 Q C 2.311 178.240 176.000 -0.118 0.000 0.981 232 Q CA 1.486 57.115 55.803 -0.289 0.000 0.856 232 Q CB -0.501 28.013 28.738 -0.374 0.000 0.902 232 Q HN 0.710 nan 8.270 nan 0.000 0.425 233 Q N -0.460 119.296 119.800 -0.073 0.000 2.046 233 Q HA -0.087 4.253 4.340 0.001 0.000 0.200 233 Q C 1.944 177.993 176.000 0.083 0.000 0.975 233 Q CA 0.993 56.796 55.803 -0.000 0.000 0.836 233 Q CB -0.468 28.270 28.738 -0.001 0.000 0.896 233 Q HN 0.426 nan 8.270 nan 0.000 0.428 234 F N 1.707 121.615 119.950 -0.071 0.000 2.206 234 F HA -0.186 4.341 4.527 0.001 0.000 0.298 234 F C 2.333 178.136 175.800 0.005 0.000 1.090 234 F CA 1.183 59.151 58.000 -0.053 0.000 1.323 234 F CB 0.289 39.232 39.000 -0.095 0.000 1.028 234 F HN 0.067 nan 8.300 nan 0.000 0.492 235 E N 1.084 121.203 120.200 -0.136 0.000 2.150 235 E HA -0.266 4.084 4.350 0.001 0.000 0.193 235 E C 1.969 178.505 176.600 -0.107 0.000 0.985 235 E CA 1.721 58.014 56.400 -0.179 0.000 0.814 235 E CB -0.414 29.228 29.700 -0.097 0.000 0.752 235 E HN 0.635 nan 8.360 nan 0.000 0.466 236 E N 0.035 120.202 120.200 -0.054 0.000 2.051 236 E HA -0.246 4.104 4.350 0.001 0.000 0.192 236 E C 1.778 178.387 176.600 0.015 0.000 0.991 236 E CA 1.257 57.645 56.400 -0.020 0.000 0.799 236 E CB -0.039 29.657 29.700 -0.006 0.000 0.748 236 E HN 0.028 nan 8.360 nan 0.000 0.449 237 K N 0.554 120.989 120.400 0.058 0.000 2.127 237 K HA -0.198 4.122 4.320 0.001 0.000 0.208 237 K C 2.180 178.903 176.600 0.204 0.000 1.047 237 K CA 1.623 58.011 56.287 0.169 0.000 0.927 237 K CB -0.187 32.464 32.500 0.252 0.000 0.716 237 K HN 0.059 nan 8.250 nan 0.000 0.450 238 R N 0.101 120.641 120.500 0.067 0.000 2.073 238 R HA 0.008 4.348 4.340 0.001 0.000 0.229 238 R C 1.942 178.169 176.300 -0.122 0.000 1.120 238 R CA 0.920 56.952 56.100 -0.113 0.000 0.967 238 R CB -0.069 30.165 30.300 -0.110 0.000 0.862 238 R HN 0.110 nan 8.270 nan 0.000 0.436 239 L N 0.962 122.145 121.223 -0.068 0.000 2.027 239 L HA -0.138 4.202 4.340 0.001 0.000 0.206 239 L C 2.597 179.431 176.870 -0.061 0.000 1.074 239 L CA 1.513 56.314 54.840 -0.066 0.000 0.745 239 L CB -0.856 41.174 42.059 -0.049 0.000 0.898 239 L HN 0.217 nan 8.230 nan 0.000 0.433 240 V N -2.638 117.263 119.914 -0.023 0.000 2.332 240 V HA -0.331 3.789 4.120 0.001 0.000 0.248 240 V C 2.368 178.437 176.094 -0.042 0.000 1.055 240 V CA 1.822 64.112 62.300 -0.016 0.000 1.038 240 V CB -1.264 30.577 31.823 0.029 0.000 0.651 240 V HN 0.307 nan 8.190 nan 0.000 0.450 241 F N 0.910 120.742 119.950 -0.197 0.000 2.146 241 F HA -0.042 4.485 4.527 0.000 0.000 0.298 241 F C 2.093 177.687 175.800 -0.343 0.000 1.096 241 F CA 1.965 59.770 58.000 -0.325 0.000 1.275 241 F CB -0.242 38.341 39.000 -0.695 0.000 1.008 241 F HN 0.187 nan 8.300 nan 0.000 0.480 242 L N 1.346 122.423 121.223 -0.244 0.000 2.012 242 L HA -0.223 4.117 4.340 0.001 0.000 0.210 242 L C 2.429 179.132 176.870 -0.278 0.000 1.073 242 L CA 2.104 56.784 54.840 -0.268 0.000 0.748 242 L CB -1.197 40.767 42.059 -0.157 0.000 0.891 242 L HN 0.231 nan 8.230 nan 0.000 0.431 243 K N -0.611 119.665 120.400 -0.207 0.000 2.097 243 K HA -0.254 4.067 4.320 0.001 0.000 0.206 243 K C 2.134 178.614 176.600 -0.201 0.000 1.049 243 K CA 1.773 57.960 56.287 -0.167 0.000 0.933 243 K CB -0.130 32.300 32.500 -0.116 0.000 0.717 243 K HN 0.559 nan 8.250 nan 0.000 0.442 244 E N -0.065 119.977 120.200 -0.264 0.000 2.150 244 E HA -0.119 4.232 4.350 0.001 0.000 0.193 244 E C 1.696 178.099 176.600 -0.328 0.000 0.985 244 E CA 0.805 57.041 56.400 -0.273 0.000 0.814 244 E CB 0.300 29.829 29.700 -0.284 0.000 0.752 244 E HN 0.122 nan 8.360 nan 0.000 0.466 245 V N 1.036 120.677 119.914 -0.455 0.000 2.591 245 V HA -0.167 3.953 4.120 0.001 0.000 0.249 245 V C 2.228 178.186 176.094 -0.227 0.000 1.053 245 V CA 0.911 62.977 62.300 -0.389 0.000 1.068 245 V CB -0.250 31.255 31.823 -0.529 0.000 0.689 245 V HN 0.316 nan 8.190 nan 0.000 0.462 246 L N -0.744 120.358 121.223 -0.203 0.000 2.141 246 L HA -0.137 4.204 4.340 0.001 0.000 0.209 246 L C 2.369 179.163 176.870 -0.127 0.000 1.094 246 L CA 1.344 56.102 54.840 -0.137 0.000 0.763 246 L CB -0.498 41.490 42.059 -0.119 0.000 0.908 246 L HN 0.303 nan 8.230 nan 0.000 0.437 247 L N -0.392 120.742 121.223 -0.147 0.000 2.005 247 L HA -0.217 4.124 4.340 0.001 0.000 0.207 247 L C 2.263 179.032 176.870 -0.168 0.000 1.072 247 L CA 1.211 55.968 54.840 -0.140 0.000 0.744 247 L CB -0.567 41.410 42.059 -0.136 0.000 0.895 247 L HN 0.227 nan 8.230 nan 0.000 0.433 248 D N 0.265 120.548 120.400 -0.196 0.000 2.133 248 D HA -0.212 4.428 4.640 0.001 0.000 0.195 248 D C 2.169 178.307 176.300 -0.270 0.000 0.997 248 D CA 1.418 55.259 54.000 -0.265 0.000 0.840 248 D CB -0.177 40.509 40.800 -0.189 0.000 0.947 248 D HN 0.304 nan 8.370 nan 0.000 0.452 249 I N 0.447 120.951 120.570 -0.109 0.000 2.252 249 I HA -0.217 3.953 4.170 0.001 0.000 0.245 249 I C 2.409 178.506 176.117 -0.032 0.000 1.102 249 I CA 0.839 62.133 61.300 -0.010 0.000 1.385 249 I CB -0.155 37.837 38.000 -0.012 0.000 1.064 249 I HN -0.021 nan 8.210 nan 0.000 0.414 250 K N 1.458 121.812 120.400 -0.076 0.000 2.001 250 K HA -0.229 4.091 4.320 0.001 0.000 0.214 250 K C 2.316 178.873 176.600 -0.071 0.000 1.050 250 K CA 1.677 57.924 56.287 -0.066 0.000 0.934 250 K CB -0.120 32.334 32.500 -0.078 0.000 0.718 250 K HN 0.215 nan 8.250 nan 0.000 0.443 251 R N -0.508 119.914 120.500 -0.130 0.000 2.103 251 R HA -0.162 4.179 4.340 0.001 0.000 0.242 251 R C 2.296 178.550 176.300 -0.077 0.000 1.142 251 R CA 2.054 58.069 56.100 -0.142 0.000 0.960 251 R CB -0.574 29.589 30.300 -0.229 0.000 0.858 251 R HN 0.543 nan 8.270 nan 0.000 0.439 252 H N -0.148 118.901 119.070 -0.034 0.000 2.491 252 H HA -0.005 4.552 4.556 0.001 0.000 0.290 252 H C 1.867 177.183 175.328 -0.020 0.000 1.050 252 H CA 0.637 56.671 56.048 -0.024 0.000 1.309 252 H CB 0.165 29.915 29.762 -0.019 0.000 1.392 252 H HN 0.116 nan 8.280 nan 0.000 0.554 253 L N 0.043 121.317 121.223 0.085 0.000 2.416 253 L HA -0.014 4.327 4.340 0.001 0.000 0.216 253 L C 0.891 177.762 176.870 0.001 0.000 1.098 253 L CA -0.070 54.797 54.840 0.045 0.000 0.840 253 L CB 0.023 42.098 42.059 0.027 0.000 0.981 253 L HN 0.172 nan 8.230 nan 0.000 0.462 254 N N 1.297 119.986 118.700 -0.019 0.000 2.819 254 N HA 0.029 4.769 4.740 0.001 0.000 0.284 254 N C 0.856 176.315 175.510 -0.086 0.000 1.196 254 N CA 0.239 53.256 53.050 -0.055 0.000 1.114 254 N CB 0.116 38.571 38.487 -0.054 0.000 1.437 254 N HN 0.227 nan 8.380 nan 0.000 0.518 255 L N 1.086 122.227 121.223 -0.136 0.000 2.376 255 L HA -0.035 4.305 4.340 0.001 0.000 0.219 255 L C 2.101 178.773 176.870 -0.330 0.000 1.133 255 L CA 0.602 55.302 54.840 -0.232 0.000 0.816 255 L CB -0.264 41.596 42.059 -0.332 0.000 0.933 255 L HN 0.509 nan 8.230 nan 0.000 0.449 256 A N 0.233 122.896 122.820 -0.262 0.000 1.883 256 A HA -0.222 4.099 4.320 0.001 0.000 0.217 256 A C 2.033 179.546 177.584 -0.118 0.000 1.186 256 A CA 1.574 53.474 52.037 -0.228 0.000 0.624 256 A CB -0.322 18.591 19.000 -0.146 0.000 0.822 256 A HN 0.441 nan 8.150 nan 0.000 0.444 257 E N 0.063 120.217 120.200 -0.076 0.000 2.502 257 E HA -0.015 4.335 4.350 0.001 0.000 0.194 257 E C 0.183 176.782 176.600 -0.002 0.000 1.062 257 E CA -0.440 55.943 56.400 -0.030 0.000 0.867 257 E CB -0.066 29.616 29.700 -0.030 0.000 0.888 257 E HN 0.487 nan 8.360 nan 0.000 0.510 258 N N 1.120 119.818 118.700 -0.003 0.000 2.475 258 N HA -0.048 4.693 4.740 0.001 0.000 0.267 258 N C 1.034 176.610 175.510 0.110 0.000 1.169 258 N CA 0.168 53.246 53.050 0.047 0.000 0.947 258 N CB 1.262 39.779 38.487 0.051 0.000 1.061 258 N HN 0.023 nan 8.380 nan 0.000 0.466 259 S N 2.064 117.818 115.700 0.090 0.000 2.377 259 S HA -0.121 4.349 4.470 0.001 0.000 0.223 259 S C 1.970 176.653 174.600 0.140 0.000 1.030 259 S CA 1.075 59.337 58.200 0.103 0.000 0.970 259 S CB -0.361 62.874 63.200 0.058 0.000 0.830 259 S HN 0.540 nan 8.310 nan 0.000 0.473 260 S N 0.109 115.875 115.700 0.110 0.000 2.400 260 S HA -0.137 4.334 4.470 0.001 0.000 0.232 260 S C 1.525 176.240 174.600 0.192 0.000 1.025 260 S CA 1.314 59.581 58.200 0.111 0.000 0.993 260 S CB -0.715 62.524 63.200 0.066 0.000 0.808 260 S HN 0.715 nan 8.310 nan 0.000 0.478 261 Y N 1.064 121.423 120.300 0.099 0.000 2.130 261 Y HA -0.020 4.530 4.550 0.001 0.000 0.287 261 Y C 2.398 178.424 175.900 0.211 0.000 1.124 261 Y CA 1.872 60.059 58.100 0.144 0.000 1.118 261 Y CB -0.413 38.095 38.460 0.080 0.000 0.994 261 Y HN 0.156 nan 8.280 nan 0.000 0.497 262 M N -0.074 119.740 119.600 0.356 0.000 2.108 262 M HA -0.351 4.129 4.480 0.001 0.000 0.257 262 M C 2.337 178.739 176.300 0.170 0.000 1.071 262 M CA 2.107 57.551 55.300 0.240 0.000 1.093 262 M CB -1.255 31.461 32.600 0.193 0.000 1.345 262 M HN 0.548 nan 8.290 nan 0.000 0.403 263 H N -0.714 118.399 119.070 0.072 0.000 2.357 263 H HA -0.081 4.475 4.556 0.000 0.000 0.301 263 H C 2.028 177.346 175.328 -0.016 0.000 1.082 263 H CA 1.625 57.690 56.048 0.029 0.000 1.342 263 H CB 0.061 29.835 29.762 0.021 0.000 1.389 263 H HN 0.149 nan 8.280 nan 0.000 0.511 264 V N 0.669 120.595 119.914 0.020 0.000 2.317 264 V HA -0.311 3.809 4.120 0.001 0.000 0.251 264 V C 1.959 177.830 176.094 -0.371 0.000 1.065 264 V CA 2.202 64.388 62.300 -0.190 0.000 1.049 264 V CB -0.766 30.892 31.823 -0.275 0.000 0.651 264 V HN 0.471 nan 8.190 nan 0.000 0.450 265 Y N -1.032 119.146 120.300 -0.202 0.000 2.476 265 Y HA 0.100 4.650 4.550 0.001 0.000 0.283 265 Y C 2.556 178.382 175.900 -0.124 0.000 1.109 265 Y CA 0.394 58.401 58.100 -0.155 0.000 1.246 265 Y CB -0.126 38.239 38.460 -0.159 0.000 1.068 265 Y HN 0.026 nan 8.280 nan 0.000 0.552 266 R N 0.427 120.915 120.500 -0.020 0.000 2.115 266 R HA -0.183 4.157 4.340 0.001 0.000 0.230 266 R C 2.090 178.295 176.300 -0.158 0.000 1.111 266 R CA 1.609 57.664 56.100 -0.075 0.000 0.976 266 R CB -0.109 30.142 30.300 -0.082 0.000 0.870 266 R HN 0.447 nan 8.270 nan 0.000 0.445 267 E N 0.608 120.641 120.200 -0.278 0.000 2.072 267 E HA -0.150 4.200 4.350 0.001 0.000 0.190 267 E C 1.942 178.441 176.600 -0.168 0.000 0.982 267 E CA 0.544 56.779 56.400 -0.275 0.000 0.803 267 E CB 0.095 29.573 29.700 -0.370 0.000 0.755 267 E HN 0.168 nan 8.360 nan 0.000 0.453 268 L N 1.423 122.540 121.223 -0.177 0.000 2.191 268 L HA -0.162 4.178 4.340 0.001 0.000 0.212 268 L C 2.196 179.025 176.870 -0.068 0.000 1.103 268 L CA 1.787 56.547 54.840 -0.134 0.000 0.769 268 L CB -0.600 41.340 42.059 -0.198 0.000 0.908 268 L HN 0.297 nan 8.230 nan 0.000 0.438 269 E N -0.583 119.587 120.200 -0.051 0.000 2.072 269 E HA -0.250 4.100 4.350 0.001 0.000 0.191 269 E C 2.079 178.659 176.600 -0.034 0.000 0.985 269 E CA 1.191 57.576 56.400 -0.025 0.000 0.801 269 E CB 0.076 29.770 29.700 -0.011 0.000 0.750 269 E HN 0.532 nan 8.360 nan 0.000 0.452 270 Q N 0.138 119.908 119.800 -0.050 0.000 1.975 270 Q HA -0.237 4.103 4.340 0.001 0.000 0.205 270 Q C 2.324 178.301 176.000 -0.039 0.000 0.990 270 Q CA 1.664 57.441 55.803 -0.044 0.000 0.845 270 Q CB -0.381 28.325 28.738 -0.054 0.000 0.913 270 Q HN 0.385 nan 8.270 nan 0.000 0.420 271 A N 0.918 123.710 122.820 -0.047 0.000 1.929 271 A HA -0.279 4.041 4.320 0.001 0.000 0.221 271 A C 2.049 179.616 177.584 -0.028 0.000 1.211 271 A CA 2.008 54.022 52.037 -0.039 0.000 0.657 271 A CB -1.053 17.920 19.000 -0.044 0.000 0.827 271 A HN 0.394 nan 8.150 nan 0.000 0.462 272 I N -1.427 119.128 120.570 -0.024 0.000 2.113 272 I HA -0.259 3.911 4.170 0.001 0.000 0.238 272 I C 2.753 178.856 176.117 -0.023 0.000 1.070 272 I CA 1.571 62.860 61.300 -0.018 0.000 1.332 272 I CB -0.469 37.523 38.000 -0.014 0.000 1.044 272 I HN 0.275 nan 8.210 nan 0.000 0.402 273 R N 0.813 121.301 120.500 -0.021 0.000 2.139 273 R HA -0.160 4.181 4.340 0.001 0.000 0.243 273 R C 2.291 178.579 176.300 -0.020 0.000 1.145 273 R CA 1.479 57.567 56.100 -0.020 0.000 0.976 273 R CB -0.784 29.506 30.300 -0.017 0.000 0.866 273 R HN 0.517 nan 8.270 nan 0.000 0.449 274 G N 1.045 109.832 108.800 -0.022 0.000 2.471 274 G HA2 -0.110 3.850 3.960 0.001 0.000 0.219 274 G HA3 -0.110 3.850 3.960 0.001 0.000 0.219 274 G C 0.496 175.382 174.900 -0.025 0.000 1.125 274 G CA 0.452 45.539 45.100 -0.022 0.000 0.775 274 G HN 0.402 nan 8.290 nan 0.000 0.548 275 A N 0.716 123.519 122.820 -0.029 0.000 2.545 275 A HA 0.339 4.660 4.320 0.001 0.000 0.253 275 A C -0.183 177.383 177.584 -0.030 0.000 1.074 275 A CA 0.078 52.093 52.037 -0.037 0.000 0.760 275 A CB 0.178 19.153 19.000 -0.042 0.000 1.005 275 A HN 0.203 nan 8.150 nan 0.000 0.506 276 D N 2.448 122.831 120.400 -0.028 0.000 2.256 276 D HA 0.542 5.183 4.640 0.001 0.000 0.240 276 D C 0.946 177.239 176.300 -0.011 0.000 1.062 276 D CA 0.307 54.299 54.000 -0.012 0.000 0.832 276 D CB 1.753 42.554 40.800 0.001 0.000 1.135 276 D HN 0.421 nan 8.370 nan 0.000 0.484 277 A N 4.269 127.085 122.820 -0.006 0.000 1.832 277 A HA -0.190 4.131 4.320 0.001 0.000 0.214 277 A C 1.832 179.436 177.584 0.035 0.000 1.200 277 A CA 1.183 53.219 52.037 -0.001 0.000 0.610 277 A CB -0.310 18.689 19.000 -0.002 0.000 0.842 277 A HN 0.590 nan 8.150 nan 0.000 0.444 278 Q N -0.359 119.468 119.800 0.044 0.000 2.050 278 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 278 Q C 1.936 177.999 176.000 0.106 0.000 0.980 278 Q CA 1.573 57.420 55.803 0.072 0.000 0.840 278 Q CB -0.866 27.907 28.738 0.058 0.000 0.898 278 Q HN 0.857 nan 8.270 nan 0.000 0.424 279 E N 0.886 121.138 120.200 0.087 0.000 2.113 279 E HA -0.277 4.073 4.350 0.001 0.000 0.210 279 E C 1.007 177.715 176.600 0.182 0.000 1.040 279 E CA 1.971 58.436 56.400 0.108 0.000 0.847 279 E CB 0.074 29.811 29.700 0.061 0.000 0.755 279 E HN 0.302 nan 8.360 nan 0.000 0.459 280 D N -0.304 120.198 120.400 0.169 0.000 2.149 280 D HA -0.102 4.539 4.640 0.001 0.000 0.201 280 D C 1.897 178.488 176.300 0.484 0.000 0.972 280 D CA 0.541 54.721 54.000 0.300 0.000 0.835 280 D CB -0.164 40.711 40.800 0.124 0.000 0.966 280 D HN 0.166 nan 8.370 nan 0.000 0.476 281 L N 0.458 121.870 121.223 0.315 0.000 2.141 281 L HA -0.039 4.302 4.340 0.001 0.000 0.209 281 L C 2.246 179.290 176.870 0.289 0.000 1.094 281 L CA 1.359 56.373 54.840 0.289 0.000 0.763 281 L CB -0.368 41.788 42.059 0.162 0.000 0.908 281 L HN -0.069 nan 8.230 nan 0.000 0.437 282 R N -2.157 118.493 120.500 0.250 0.000 2.075 282 R HA -0.219 4.121 4.340 0.001 0.000 0.232 282 R C 2.144 178.590 176.300 0.242 0.000 1.126 282 R CA 1.610 57.833 56.100 0.204 0.000 0.963 282 R CB -0.632 29.766 30.300 0.165 0.000 0.858 282 R HN 0.395 nan 8.270 nan 0.000 0.435 283 W N 0.649 122.034 121.300 0.141 0.000 2.350 283 W HA -0.207 4.453 4.660 0.001 0.000 0.289 283 W C 1.650 178.233 176.519 0.106 0.000 1.215 283 W CA 1.272 58.689 57.345 0.121 0.000 1.236 283 W CB -0.279 29.275 29.460 0.156 0.000 1.130 283 W HN -0.003 nan 8.180 nan 0.000 0.541 284 F N 0.674 120.695 119.950 0.119 0.000 2.098 284 F HA -0.086 4.441 4.527 0.001 0.000 0.294 284 F C 2.849 178.543 175.800 -0.177 0.000 1.107 284 F CA 2.393 60.319 58.000 -0.124 0.000 1.234 284 F CB -0.761 38.250 39.000 0.018 0.000 1.002 284 F HN -0.304 nan 8.300 nan 0.000 0.472 285 R N 0.022 120.593 120.500 0.119 0.000 2.119 285 R HA -0.235 4.105 4.340 0.001 0.000 0.246 285 R C 2.456 178.684 176.300 -0.119 0.000 1.146 285 R CA 2.128 58.244 56.100 0.027 0.000 0.962 285 R CB -0.488 29.854 30.300 0.071 0.000 0.863 285 R HN 0.465 nan 8.270 nan 0.000 0.442 286 S N -1.428 114.170 115.700 -0.171 0.000 2.406 286 S HA -0.077 4.393 4.470 0.001 0.000 0.224 286 S C 1.983 176.364 174.600 -0.365 0.000 1.030 286 S CA 1.063 59.135 58.200 -0.213 0.000 0.958 286 S CB -0.089 63.020 63.200 -0.152 0.000 0.811 286 S HN 0.540 nan 8.310 nan 0.000 0.489 287 T N -1.583 112.595 114.554 -0.627 0.000 2.937 287 T HA 0.216 4.566 4.350 0.001 0.000 0.260 287 T C 1.757 176.054 174.700 -0.672 0.000 1.051 287 T CA 1.124 62.768 62.100 -0.759 0.000 1.141 287 T CB -0.375 67.679 68.868 -1.356 0.000 0.879 287 T HN 0.342 nan 8.240 nan 0.000 0.459 288 S N -0.098 115.116 115.700 -0.810 0.000 2.632 288 S HA 0.543 5.013 4.470 0.001 0.000 0.237 288 S C 0.889 175.195 174.600 -0.490 0.000 1.037 288 S CA -0.190 57.546 58.200 -0.774 0.000 1.009 288 S CB 0.795 63.147 63.200 -1.413 0.000 0.974 288 S HN 0.820 nan 8.310 nan 0.000 0.544 289 G N 1.473 110.056 108.800 -0.360 0.000 3.217 289 G HA2 0.453 4.414 3.960 0.001 0.000 0.213 289 G HA3 0.453 4.414 3.960 0.001 0.000 0.213 289 G C -2.362 172.487 174.900 -0.085 0.000 1.294 289 G CA -1.138 43.878 45.100 -0.139 0.000 0.987 289 G HN -0.136 nan 8.290 nan 0.000 0.584 290 P HA -0.129 nan 4.420 nan 0.000 0.219 290 P C 1.797 179.101 177.300 0.005 0.000 1.145 290 P CA 1.854 64.964 63.100 0.016 0.000 0.813 290 P CB 0.043 31.768 31.700 0.041 0.000 0.771 291 G N -1.903 106.878 108.800 -0.031 0.000 2.484 291 G HA2 -0.081 3.879 3.960 0.001 0.000 0.218 291 G HA3 -0.081 3.879 3.960 0.001 0.000 0.218 291 G C 0.612 175.476 174.900 -0.060 0.000 1.130 291 G CA 0.043 45.120 45.100 -0.038 0.000 0.784 291 G HN 0.238 nan 8.290 nan 0.000 0.543 292 M N 1.840 121.381 119.600 -0.098 0.000 2.248 292 M HA 0.219 4.699 4.480 0.001 0.000 0.337 292 M C -1.788 174.460 176.300 -0.087 0.000 1.121 292 M CA -1.217 54.012 55.300 -0.119 0.000 1.155 292 M CB 0.592 33.096 32.600 -0.161 0.000 1.514 292 M HN -0.042 nan 8.290 nan 0.000 0.452 293 P HA 0.380 nan 4.420 nan 0.000 0.276 293 P C -1.344 175.847 177.300 -0.181 0.000 1.244 293 P CA -0.483 62.567 63.100 -0.084 0.000 0.801 293 P CB 1.096 32.755 31.700 -0.068 0.000 1.006 294 M N 1.900 121.338 119.600 -0.270 0.000 2.271 294 M HA 0.312 4.793 4.480 0.001 0.000 0.285 294 M C -1.233 174.727 176.300 -0.566 0.000 1.059 294 M CA -0.411 54.537 55.300 -0.587 0.000 0.940 294 M CB 1.357 33.251 32.600 -1.177 0.000 1.636 294 M HN 0.048 nan 8.290 nan 0.000 0.460 295 N N 4.535 123.006 118.700 -0.381 0.000 2.549 295 N HA 0.113 4.853 4.740 0.001 0.000 0.267 295 N C -1.418 173.980 175.510 -0.188 0.000 1.182 295 N CA 0.221 53.152 53.050 -0.199 0.000 1.019 295 N CB -0.109 38.308 38.487 -0.116 0.000 1.380 295 N HN 0.631 nan 8.380 nan 0.000 0.505 296 W N 2.073 123.371 121.300 -0.004 0.000 2.158 296 W HA 0.171 4.832 4.660 0.000 0.000 0.339 296 W C -1.290 175.232 176.519 0.005 0.000 1.294 296 W CA -1.222 56.123 57.345 -0.001 0.000 1.231 296 W CB -0.353 29.108 29.460 0.002 0.000 1.143 296 W HN 0.331 nan 8.180 nan 0.000 0.571 297 P HA 0.008 nan 4.420 nan 0.000 0.266 297 P C -1.057 176.331 177.300 0.145 0.000 1.195 297 P CA 0.029 63.222 63.100 0.156 0.000 0.768 297 P CB 0.536 32.319 31.700 0.139 0.000 0.838 298 Q N 1.161 121.028 119.800 0.111 0.000 2.501 298 Q HA 0.512 4.853 4.340 0.001 0.000 0.288 298 Q C -1.017 175.064 176.000 0.135 0.000 1.051 298 Q CA -1.042 54.840 55.803 0.131 0.000 0.788 298 Q CB 0.776 29.590 28.738 0.126 0.000 1.469 298 Q HN 0.224 nan 8.270 nan 0.000 0.416 299 F N 1.413 121.387 119.950 0.041 0.000 2.608 299 F HA 0.061 4.588 4.527 0.001 0.000 0.380 299 F C -0.264 175.561 175.800 0.043 0.000 1.083 299 F CA 0.834 58.858 58.000 0.040 0.000 1.266 299 F CB 0.615 39.636 39.000 0.035 0.000 1.076 299 F HN 0.540 nan 8.300 nan 0.000 0.574 300 E N 6.108 126.055 120.200 -0.421 0.000 2.149 300 E HA 0.105 4.455 4.350 0.001 0.000 0.255 300 E C -0.654 175.806 176.600 -0.234 0.000 0.888 300 E CA -0.665 55.625 56.400 -0.183 0.000 0.742 300 E CB 0.765 30.385 29.700 -0.133 0.000 1.164 300 E HN 0.619 nan 8.360 nan 0.000 0.422 301 E N 2.580 122.846 120.200 0.109 0.000 2.437 301 E HA -0.083 4.267 4.350 0.001 0.000 0.263 301 E C -0.516 176.184 176.600 0.166 0.000 1.030 301 E CA -0.324 56.216 56.400 0.234 0.000 0.934 301 E CB 0.745 30.605 29.700 0.267 0.000 0.943 301 E HN 0.380 nan 8.360 nan 0.000 0.444 302 W N 4.505 125.818 121.300 0.022 0.000 2.356 302 W HA 0.141 4.801 4.660 0.001 0.000 0.311 302 W C -0.099 176.427 176.519 0.011 0.000 1.328 302 W CA -0.366 56.978 57.345 -0.001 0.000 1.251 302 W CB 0.421 29.882 29.460 0.002 0.000 1.280 302 W HN 0.559 nan 8.180 nan 0.000 0.524 303 N N 5.406 123.817 118.700 -0.482 0.000 2.242 303 N HA 0.144 4.884 4.740 0.001 0.000 0.198 303 N C -1.522 173.532 175.510 -0.759 0.000 1.042 303 N CA 0.754 53.523 53.050 -0.467 0.000 0.964 303 N CB -1.760 36.587 38.487 -0.235 0.000 1.156 303 N HN 0.401 nan 8.380 nan 0.000 0.503 304 P HA 0.000 nan 4.420 nan 0.000 0.216 304 P CA 0.000 62.897 63.100 -0.338 0.000 0.800 304 P CB 0.000 31.571 31.700 -0.214 0.000 0.726