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 1r4a_1_C DATA FIRST_RESID 16 DATA SEQUENCE REMRILILGL DGAGKTTILY RLQVGEVVTT IPTIGFNVET VTYKNLKFQV DATA SEQUENCE WDLGGQTSIR PYWRCYYSNT DAVIYVVDSC DRDRIGISKS ELVAMLEEEE DATA SEQUENCE LRKAILVVFA NKQDMEQAMT PSEMANALGL PALKDRKWQI FKTSATKGTG DATA SEQUENCE LDEAMEWLVE TLKSR 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 16 R HA 0.000 nan 4.340 nan 0.000 0.208 16 R C 0.000 176.224 176.300 -0.126 0.000 0.893 16 R CA 0.000 56.055 56.100 -0.074 0.000 0.921 16 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 17 E N 5.484 125.620 120.200 -0.107 0.000 2.081 17 E HA 0.301 4.650 4.350 -0.002 0.000 0.276 17 E C -0.010 176.531 176.600 -0.099 0.000 0.950 17 E CA -0.497 55.814 56.400 -0.148 0.000 0.776 17 E CB 0.974 30.621 29.700 -0.087 0.000 1.094 17 E HN 0.415 nan 8.360 nan 0.000 0.402 18 M N 2.210 121.715 119.600 -0.158 0.000 2.255 18 M HA 0.324 4.803 4.480 -0.002 0.000 0.336 18 M C 0.610 176.998 176.300 0.148 0.000 1.135 18 M CA -0.353 54.955 55.300 0.014 0.000 1.145 18 M CB 0.410 33.059 32.600 0.081 0.000 1.473 18 M HN 0.307 nan 8.290 nan 0.000 0.462 19 R N 1.282 121.892 120.500 0.182 0.000 2.494 19 R HA 0.867 5.205 4.340 -0.002 0.000 0.305 19 R C -1.463 174.971 176.300 0.223 0.000 0.959 19 R CA -0.576 55.672 56.100 0.247 0.000 0.864 19 R CB 1.193 31.652 30.300 0.266 0.000 1.159 19 R HN 0.688 nan 8.270 nan 0.000 0.446 20 I N 3.999 124.714 120.570 0.243 0.000 2.530 20 I HA 0.365 4.534 4.170 -0.002 0.000 0.297 20 I C -0.459 175.739 176.117 0.135 0.000 1.011 20 I CA -1.251 60.132 61.300 0.137 0.000 1.107 20 I CB 2.091 40.129 38.000 0.062 0.000 1.285 20 I HN 0.452 nan 8.210 nan 0.000 0.436 21 L N 6.353 127.591 121.223 0.025 0.000 2.322 21 L HA 0.570 4.909 4.340 -0.002 0.000 0.281 21 L C -0.618 176.184 176.870 -0.112 0.000 1.014 21 L CA -0.647 54.175 54.840 -0.031 0.000 0.815 21 L CB 1.937 43.936 42.059 -0.101 0.000 1.247 21 L HN 0.437 nan 8.230 nan 0.000 0.421 22 I N 4.736 125.222 120.570 -0.139 0.000 2.330 22 I HA 0.365 4.533 4.170 -0.002 0.000 0.286 22 I C -0.296 175.635 176.117 -0.311 0.000 1.025 22 I CA -0.188 60.983 61.300 -0.215 0.000 1.197 22 I CB 0.912 38.803 38.000 -0.181 0.000 1.358 22 I HN 0.399 nan 8.210 nan 0.000 0.467 23 L N 5.251 126.248 121.223 -0.376 0.000 2.304 23 L HA 0.997 5.336 4.340 -0.002 0.000 0.268 23 L C 0.411 176.939 176.870 -0.571 0.000 1.010 23 L CA -0.751 53.704 54.840 -0.642 0.000 0.813 23 L CB 1.948 43.584 42.059 -0.704 0.000 1.315 23 L HN 0.714 nan 8.230 nan 0.000 0.445 24 G N 0.034 108.479 108.800 -0.592 0.000 2.333 24 G HA2 0.141 4.100 3.960 -0.002 0.000 0.330 24 G HA3 0.141 4.100 3.960 -0.002 0.000 0.330 24 G C -1.325 173.626 174.900 0.085 0.000 1.465 24 G CA -1.137 43.727 45.100 -0.392 0.000 0.996 24 G HN 0.434 nan 8.290 nan 0.000 0.655 25 L N 1.064 122.333 121.223 0.078 0.000 2.479 25 L HA 0.207 4.545 4.340 -0.002 0.000 0.270 25 L C 0.970 177.896 176.870 0.094 0.000 1.236 25 L CA -0.429 54.493 54.840 0.135 0.000 0.823 25 L CB 0.189 42.288 42.059 0.067 0.000 1.098 25 L HN 0.786 nan 8.230 nan 0.000 0.500 26 D N 0.847 121.305 120.400 0.097 0.000 2.443 26 D HA 0.059 4.698 4.640 -0.002 0.000 0.239 26 D C 0.952 177.279 176.300 0.044 0.000 1.136 26 D CA 0.458 54.502 54.000 0.074 0.000 0.879 26 D CB 1.031 41.870 40.800 0.064 0.000 1.195 26 D HN 0.794 nan 8.370 nan 0.000 0.443 27 G N 1.233 110.056 108.800 0.038 0.000 2.159 27 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.256 27 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.256 27 G C 0.968 175.878 174.900 0.017 0.000 0.977 27 G CA 0.711 45.827 45.100 0.027 0.000 0.652 27 G HN 0.917 nan 8.290 nan 0.000 0.531 28 A N -0.428 122.395 122.820 0.005 0.000 2.014 28 A HA 0.514 4.832 4.320 -0.002 0.000 0.218 28 A C 2.596 180.182 177.584 0.004 0.000 1.163 28 A CA 2.319 54.349 52.037 -0.012 0.000 0.652 28 A CB -0.331 18.632 19.000 -0.062 0.000 0.808 28 A HN 2.480 nan 8.150 nan 0.000 0.449 29 G N -1.141 107.665 108.800 0.011 0.000 2.148 29 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.157 29 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.157 29 G C 0.731 175.645 174.900 0.024 0.000 1.012 29 G CA 0.472 45.588 45.100 0.028 0.000 0.677 29 G HN 0.440 nan 8.290 nan 0.000 0.506 30 K N -0.181 120.216 120.400 -0.006 0.000 2.032 30 K HA -0.092 4.227 4.320 -0.002 0.000 0.209 30 K C 2.474 179.071 176.600 -0.006 0.000 1.048 30 K CA 1.925 58.191 56.287 -0.035 0.000 0.927 30 K CB -0.341 32.116 32.500 -0.072 0.000 0.712 30 K HN 0.309 nan 8.250 nan 0.000 0.441 31 T N 0.887 115.463 114.554 0.036 0.000 2.821 31 T HA -0.098 4.251 4.350 -0.002 0.000 0.267 31 T C 1.947 176.729 174.700 0.136 0.000 1.046 31 T CA 1.685 63.839 62.100 0.091 0.000 1.139 31 T CB -0.334 68.613 68.868 0.132 0.000 0.871 31 T HN 0.287 nan 8.240 nan 0.000 0.454 32 T N 2.084 116.701 114.554 0.106 0.000 2.788 32 T HA 0.042 4.391 4.350 -0.002 0.000 0.268 32 T C 1.941 176.698 174.700 0.095 0.000 1.044 32 T CA 0.808 62.976 62.100 0.113 0.000 1.139 32 T CB -0.345 68.568 68.868 0.076 0.000 0.867 32 T HN 0.330 nan 8.240 nan 0.000 0.454 33 I N 0.546 121.154 120.570 0.064 0.000 2.252 33 I HA -0.117 4.052 4.170 -0.002 0.000 0.245 33 I C 2.298 178.413 176.117 -0.004 0.000 1.102 33 I CA 0.701 62.036 61.300 0.059 0.000 1.385 33 I CB -0.321 37.731 38.000 0.087 0.000 1.064 33 I HN 0.176 nan 8.210 nan 0.000 0.414 34 L N 0.528 121.701 121.223 -0.083 0.000 1.990 34 L HA -0.278 4.061 4.340 -0.002 0.000 0.213 34 L C 2.278 178.940 176.870 -0.347 0.000 1.072 34 L CA 2.173 56.860 54.840 -0.254 0.000 0.755 34 L CB -0.945 40.871 42.059 -0.406 0.000 0.889 34 L HN 0.185 nan 8.230 nan 0.000 0.432 35 Y N -1.086 119.221 120.300 0.013 0.000 2.457 35 Y HA -0.094 4.455 4.550 -0.002 0.000 0.292 35 Y C 2.680 178.590 175.900 0.017 0.000 1.125 35 Y CA 0.989 59.096 58.100 0.012 0.000 1.254 35 Y CB -0.221 38.242 38.460 0.006 0.000 1.012 35 Y HN 0.188 nan 8.280 nan 0.000 0.555 36 R N 0.912 121.476 120.500 0.105 0.000 2.096 36 R HA -0.043 4.296 4.340 -0.002 0.000 0.235 36 R C 0.016 176.347 176.300 0.051 0.000 1.127 36 R CA 0.791 56.937 56.100 0.077 0.000 0.968 36 R CB -0.548 29.788 30.300 0.061 0.000 0.861 36 R HN 0.195 nan 8.270 nan 0.000 0.440 37 L N 2.021 123.255 121.223 0.019 0.000 2.319 37 L HA 0.158 4.497 4.340 -0.002 0.000 0.280 37 L C -0.107 176.773 176.870 0.016 0.000 1.099 37 L CA -0.194 54.652 54.840 0.010 0.000 0.828 37 L CB 0.906 42.945 42.059 -0.032 0.000 1.150 37 L HN 0.391 nan 8.230 nan 0.000 0.442 38 Q N 2.493 122.322 119.800 0.049 0.000 2.447 38 Q HA -0.113 4.226 4.340 -0.002 0.000 0.316 38 Q C -1.331 174.711 176.000 0.070 0.000 1.448 38 Q CA 0.546 56.383 55.803 0.057 0.000 0.804 38 Q CB -0.527 28.239 28.738 0.046 0.000 1.107 38 Q HN 0.497 nan 8.270 nan 0.000 0.373 39 V N -1.319 118.636 119.914 0.069 0.000 2.554 39 V HA 0.318 4.437 4.120 -0.002 0.000 0.300 39 V C 1.138 177.271 176.094 0.064 0.000 1.866 39 V CA -0.334 62.010 62.300 0.074 0.000 0.830 39 V CB -0.169 31.723 31.823 0.115 0.000 1.288 39 V HN 0.479 nan 8.190 nan 0.000 0.320 40 G N 0.341 109.173 108.800 0.053 0.000 2.630 40 G HA2 0.398 4.357 3.960 -0.002 0.000 0.195 40 G HA3 0.398 4.357 3.960 -0.002 0.000 0.195 40 G C 0.152 175.082 174.900 0.051 0.000 1.493 40 G CA 1.722 46.847 45.100 0.042 0.000 0.890 40 G HN 1.065 nan 8.290 nan 0.000 0.475 41 E N -1.335 118.893 120.200 0.046 0.000 3.287 41 E HA 0.294 4.643 4.350 -0.002 0.000 0.355 41 E C -2.107 174.512 176.600 0.031 0.000 1.027 41 E CA -0.373 56.058 56.400 0.051 0.000 0.840 41 E CB 1.239 30.965 29.700 0.043 0.000 1.273 41 E HN 0.239 nan 8.360 nan 0.000 0.458 42 V N 4.763 124.694 119.914 0.029 0.000 2.675 42 V HA 0.101 4.220 4.120 -0.002 0.000 0.266 42 V C 0.802 176.896 176.094 -0.000 0.000 0.974 42 V CA -0.588 61.713 62.300 0.002 0.000 0.890 42 V CB 1.555 33.364 31.823 -0.023 0.000 1.055 42 V HN 0.560 nan 8.190 nan 0.000 0.477 43 V N 1.629 121.551 119.914 0.014 0.000 3.519 43 V HA -0.085 4.034 4.120 -0.002 0.000 0.272 43 V C 1.410 177.504 176.094 -0.000 0.000 1.238 43 V CA 0.886 63.199 62.300 0.021 0.000 1.194 43 V CB -1.334 30.505 31.823 0.026 0.000 0.923 43 V HN 0.896 nan 8.190 nan 0.000 0.517 44 T N 1.898 116.438 114.554 -0.024 0.000 2.761 44 T HA 0.120 4.468 4.350 -0.002 0.000 0.262 44 T C 0.369 175.044 174.700 -0.042 0.000 0.968 44 T CA 0.975 63.053 62.100 -0.036 0.000 1.235 44 T CB -0.210 68.625 68.868 -0.055 0.000 0.925 44 T HN 0.512 nan 8.240 nan 0.000 0.545 45 T N 3.298 117.842 114.554 -0.016 0.000 2.903 45 T HA 0.741 5.089 4.350 -0.002 0.000 0.299 45 T C -0.743 173.959 174.700 0.004 0.000 1.093 45 T CA -0.825 61.274 62.100 -0.002 0.000 1.002 45 T CB 0.779 69.664 68.868 0.028 0.000 1.127 45 T HN 0.575 nan 8.240 nan 0.000 0.488 46 I N 0.393 120.968 120.570 0.009 0.000 2.969 46 I HA 0.726 4.895 4.170 -0.002 0.000 0.307 46 I C -2.722 173.411 176.117 0.027 0.000 1.149 46 I CA -3.105 58.203 61.300 0.013 0.000 1.008 46 I CB 1.549 39.552 38.000 0.004 0.000 1.232 46 I HN 0.364 nan 8.210 nan 0.000 0.435 47 P HA 0.072 nan 4.420 nan 0.000 0.262 47 P C -0.628 176.702 177.300 0.050 0.000 1.182 47 P CA 0.252 63.378 63.100 0.043 0.000 0.761 47 P CB 0.246 31.970 31.700 0.040 0.000 0.795 48 T N 4.802 119.396 114.554 0.068 0.000 2.992 48 T HA 0.249 4.598 4.350 -0.002 0.000 0.299 48 T C 0.827 175.587 174.700 0.099 0.000 1.027 48 T CA -0.121 62.026 62.100 0.077 0.000 1.001 48 T CB -0.556 68.369 68.868 0.094 0.000 1.005 48 T HN 0.282 nan 8.240 nan 0.000 0.599 49 I N 3.960 124.579 120.570 0.081 0.000 2.204 49 I HA 0.390 4.559 4.170 -0.002 0.000 0.285 49 I C 1.309 177.499 176.117 0.122 0.000 1.112 49 I CA -0.040 61.320 61.300 0.100 0.000 1.502 49 I CB -0.721 37.322 38.000 0.073 0.000 1.499 49 I HN 0.880 nan 8.210 nan 0.000 0.661 50 G N 4.378 113.287 108.800 0.181 0.000 2.104 50 G HA2 0.066 4.025 3.960 -0.002 0.000 0.055 50 G HA3 0.066 4.025 3.960 -0.002 0.000 0.055 50 G C -0.876 174.256 174.900 0.387 0.000 0.815 50 G CA -0.117 45.147 45.100 0.273 0.000 1.125 50 G HN 0.364 nan 8.290 nan 0.000 0.379 51 F N -0.391 119.646 119.950 0.145 0.000 2.807 51 F HA 0.820 5.345 4.527 -0.002 0.000 0.316 51 F C -1.828 174.046 175.800 0.123 0.000 1.162 51 F CA -1.339 56.742 58.000 0.135 0.000 0.910 51 F CB 1.175 40.291 39.000 0.194 0.000 1.314 51 F HN 0.460 nan 8.300 nan 0.000 0.454 52 N N 0.514 119.326 118.700 0.187 0.000 2.242 52 N HA 0.738 5.477 4.740 -0.002 0.000 0.292 52 N C -1.889 173.719 175.510 0.162 0.000 1.125 52 N CA -0.522 52.559 53.050 0.052 0.000 0.783 52 N CB 2.851 41.393 38.487 0.091 0.000 1.558 52 N HN 0.596 nan 8.380 nan 0.000 0.472 53 V N 0.406 120.318 119.914 -0.004 0.000 2.841 53 V HA 0.603 4.721 4.120 -0.002 0.000 0.310 53 V C -0.599 175.392 176.094 -0.172 0.000 1.090 53 V CA -0.658 61.510 62.300 -0.219 0.000 0.930 53 V CB 2.295 33.783 31.823 -0.558 0.000 1.014 53 V HN 0.621 nan 8.190 nan 0.000 0.425 54 E N 0.366 120.453 120.200 -0.188 0.000 2.372 54 E HA 0.604 4.952 4.350 -0.002 0.000 0.279 54 E C -1.121 175.431 176.600 -0.080 0.000 0.946 54 E CA -0.395 55.937 56.400 -0.114 0.000 0.769 54 E CB 2.350 31.963 29.700 -0.145 0.000 1.230 54 E HN 0.736 nan 8.360 nan 0.000 0.442 55 T N 1.478 116.014 114.554 -0.031 0.000 2.771 55 T HA 0.576 4.925 4.350 -0.002 0.000 0.291 55 T C -0.721 174.007 174.700 0.048 0.000 0.954 55 T CA -0.421 61.688 62.100 0.015 0.000 1.045 55 T CB 0.559 69.436 68.868 0.015 0.000 0.917 55 T HN 0.179 nan 8.240 nan 0.000 0.484 56 V N 3.471 123.451 119.914 0.109 0.000 2.735 56 V HA 0.702 4.821 4.120 -0.002 0.000 0.310 56 V C 0.158 176.408 176.094 0.260 0.000 1.061 56 V CA -1.061 61.322 62.300 0.140 0.000 0.913 56 V CB 2.278 34.153 31.823 0.087 0.000 1.005 56 V HN 1.038 nan 8.190 nan 0.000 0.428 57 T N 0.748 115.430 114.554 0.214 0.000 2.812 57 T HA 0.628 4.977 4.350 -0.002 0.000 0.282 57 T C -0.391 174.470 174.700 0.269 0.000 0.990 57 T CA -0.358 61.891 62.100 0.248 0.000 0.960 57 T CB 1.677 70.620 68.868 0.126 0.000 0.948 57 T HN 0.566 nan 8.240 nan 0.000 0.438 58 Y N 3.743 124.175 120.300 0.220 0.000 2.737 58 Y HA 0.456 5.005 4.550 -0.002 0.000 0.190 58 Y C 1.197 177.160 175.900 0.106 0.000 0.946 58 Y CA -0.177 58.002 58.100 0.131 0.000 1.347 58 Y CB 0.232 38.765 38.460 0.122 0.000 1.071 58 Y HN 0.626 nan 8.280 nan 0.000 0.460 59 K N 2.283 122.597 120.400 -0.142 0.000 2.449 59 K HA 0.069 4.388 4.320 -0.002 0.000 0.237 59 K C -0.232 176.367 176.600 -0.002 0.000 1.265 59 K CA 0.806 56.971 56.287 -0.203 0.000 1.193 59 K CB -1.483 30.993 32.500 -0.040 0.000 1.515 59 K HN 0.754 nan 8.250 nan 0.000 0.259 60 N N 0.209 118.902 118.700 -0.011 0.000 2.713 60 N HA -0.251 4.488 4.740 -0.002 0.000 0.251 60 N C -1.041 174.492 175.510 0.038 0.000 1.117 60 N CA 1.477 54.535 53.050 0.013 0.000 0.770 60 N CB -1.752 36.730 38.487 -0.009 0.000 1.137 60 N HN 0.383 nan 8.380 nan 0.000 0.566 61 L N -1.801 119.484 121.223 0.103 0.000 2.387 61 L HA 0.559 4.898 4.340 -0.002 0.000 0.266 61 L C 0.594 177.451 176.870 -0.022 0.000 1.059 61 L CA -1.131 53.719 54.840 0.017 0.000 0.801 61 L CB 1.008 43.084 42.059 0.028 0.000 1.223 61 L HN -0.032 nan 8.230 nan 0.000 0.456 62 K N 1.137 121.380 120.400 -0.261 0.000 2.235 62 K HA 0.607 4.926 4.320 -0.002 0.000 0.266 62 K C -1.523 174.813 176.600 -0.440 0.000 0.980 62 K CA -0.072 56.098 56.287 -0.195 0.000 0.849 62 K CB 0.785 33.213 32.500 -0.119 0.000 1.098 62 K HN 0.188 nan 8.250 nan 0.000 0.445 63 F N 1.318 121.289 119.950 0.035 0.000 2.556 63 F HA 0.329 4.856 4.527 0.000 0.000 0.314 63 F C -0.049 175.765 175.800 0.022 0.000 1.106 63 F CA -0.808 57.212 58.000 0.035 0.000 0.911 63 F CB 2.116 41.136 39.000 0.033 0.000 1.190 63 F HN 0.329 nan 8.300 nan 0.000 0.448 64 Q N 3.274 123.202 119.800 0.214 0.000 2.360 64 Q HA 0.612 4.951 4.340 -0.002 0.000 0.254 64 Q C -1.784 174.319 176.000 0.172 0.000 0.975 64 Q CA -0.441 55.435 55.803 0.121 0.000 0.912 64 Q CB 1.252 30.064 28.738 0.123 0.000 1.212 64 Q HN 0.605 nan 8.270 nan 0.000 0.452 65 V N 4.881 124.831 119.914 0.060 0.000 2.409 65 V HA 0.410 4.529 4.120 -0.002 0.000 0.291 65 V C -0.897 175.222 176.094 0.041 0.000 1.020 65 V CA -0.789 61.565 62.300 0.090 0.000 0.848 65 V CB 0.604 32.429 31.823 0.003 0.000 0.990 65 V HN 0.716 nan 8.190 nan 0.000 0.430 66 W N 2.207 123.498 121.300 -0.014 0.000 2.496 66 W HA 0.615 5.273 4.660 -0.003 0.000 0.327 66 W C -0.097 176.376 176.519 -0.077 0.000 1.086 66 W CA -0.602 56.738 57.345 -0.009 0.000 1.222 66 W CB 0.992 30.437 29.460 -0.025 0.000 1.304 66 W HN 0.586 nan 8.180 nan 0.000 0.547 67 D N 2.781 123.295 120.400 0.191 0.000 2.440 67 D HA 0.346 4.984 4.640 -0.002 0.000 0.252 67 D C -1.374 174.977 176.300 0.085 0.000 1.180 67 D CA -0.296 53.738 54.000 0.056 0.000 0.894 67 D CB 0.443 41.255 40.800 0.020 0.000 1.111 67 D HN 0.292 nan 8.370 nan 0.000 0.544 68 L N 2.835 124.026 121.223 -0.054 0.000 2.292 68 L HA 0.598 4.937 4.340 -0.002 0.000 0.284 68 L C 1.421 178.347 176.870 0.094 0.000 1.065 68 L CA -1.244 53.574 54.840 -0.038 0.000 0.806 68 L CB 1.624 43.494 42.059 -0.316 0.000 1.175 68 L HN 0.443 nan 8.230 nan 0.000 0.431 69 G N 1.393 110.324 108.800 0.219 0.000 2.414 69 G HA2 0.281 4.240 3.960 -0.002 0.000 0.236 69 G HA3 0.281 4.240 3.960 -0.002 0.000 0.236 69 G C 0.780 175.916 174.900 0.393 0.000 1.293 69 G CA 0.049 45.293 45.100 0.241 0.000 0.869 69 G HN 0.902 nan 8.290 nan 0.000 0.556 70 G N 1.086 110.076 108.800 0.317 0.000 3.393 70 G HA2 0.245 4.204 3.960 -0.002 0.000 0.255 70 G HA3 0.245 4.204 3.960 -0.002 0.000 0.255 70 G C 0.668 175.672 174.900 0.174 0.000 1.097 70 G CA -0.243 45.095 45.100 0.397 0.000 0.780 70 G HN 0.820 nan 8.290 nan 0.000 0.540 71 Q N -0.157 119.710 119.800 0.110 0.000 2.492 71 Q HA 0.279 4.618 4.340 -0.002 0.000 0.238 71 Q C 1.033 177.020 176.000 -0.022 0.000 1.045 71 Q CA 0.154 55.983 55.803 0.044 0.000 0.934 71 Q CB 0.277 29.042 28.738 0.045 0.000 1.276 71 Q HN -0.008 nan 8.270 nan 0.000 0.521 72 T N 1.162 115.690 114.554 -0.044 0.000 2.565 72 T HA -0.292 4.057 4.350 -0.002 0.000 0.265 72 T C 1.972 176.594 174.700 -0.130 0.000 1.082 72 T CA 2.371 64.414 62.100 -0.095 0.000 1.173 72 T CB -0.779 68.050 68.868 -0.064 0.000 0.864 72 T HN 0.855 nan 8.240 nan 0.000 0.425 73 S N 2.042 117.699 115.700 -0.072 0.000 2.465 73 S HA -0.066 4.403 4.470 -0.002 0.000 0.241 73 S C 1.878 176.431 174.600 -0.078 0.000 1.000 73 S CA 1.156 59.316 58.200 -0.065 0.000 0.964 73 S CB -1.006 62.197 63.200 0.006 0.000 0.763 73 S HN 0.800 nan 8.310 nan 0.000 0.512 74 I N -3.326 117.205 120.570 -0.065 0.000 4.082 74 I HA 0.426 4.595 4.170 -0.002 0.000 0.337 74 I C 2.128 178.090 176.117 -0.259 0.000 1.352 74 I CA -0.584 60.726 61.300 0.017 0.000 1.097 74 I CB -0.016 38.113 38.000 0.214 0.000 1.048 74 I HN 0.005 nan 8.210 nan 0.000 0.393 75 R N 1.982 122.178 120.500 -0.506 0.000 2.091 75 R HA -0.045 4.293 4.340 -0.002 0.000 0.238 75 R C -0.521 175.230 176.300 -0.915 0.000 1.136 75 R CA 1.908 57.374 56.100 -1.056 0.000 0.959 75 R CB -1.172 28.595 30.300 -0.888 0.000 0.856 75 R HN 0.339 nan 8.270 nan 0.000 0.437 76 P HA -0.153 nan 4.420 nan 0.000 0.223 76 P C 0.011 176.974 177.300 -0.562 0.000 1.144 76 P CA 1.297 64.018 63.100 -0.633 0.000 0.783 76 P CB -0.005 31.262 31.700 -0.720 0.000 0.771 77 Y N -4.093 116.145 120.300 -0.105 0.000 2.466 77 Y HA 0.049 4.597 4.550 -0.002 0.000 0.272 77 Y C 1.773 177.779 175.900 0.178 0.000 1.169 77 Y CA -0.730 57.388 58.100 0.029 0.000 1.285 77 Y CB -0.440 38.080 38.460 0.099 0.000 1.078 77 Y HN -0.063 nan 8.280 nan 0.000 0.523 78 W N 1.722 123.036 121.300 0.023 0.000 2.338 78 W HA -0.204 4.455 4.660 -0.001 0.000 0.304 78 W C 2.359 178.618 176.519 -0.433 0.000 1.212 78 W CA 1.493 58.809 57.345 -0.049 0.000 1.264 78 W CB -0.873 28.606 29.460 0.032 0.000 1.142 78 W HN 0.248 nan 8.180 nan 0.000 0.512 79 R N -0.259 119.924 120.500 -0.528 0.000 2.241 79 R HA -0.111 4.228 4.340 -0.002 0.000 0.224 79 R C 1.799 177.761 176.300 -0.564 0.000 1.101 79 R CA 1.672 57.033 56.100 -1.231 0.000 0.995 79 R CB -1.439 28.529 30.300 -0.552 0.000 0.870 79 R HN 0.044 nan 8.270 nan 0.000 0.463 80 C N 0.274 119.445 119.300 -0.214 0.000 2.437 80 C HA 0.010 4.468 4.460 -0.002 0.000 0.283 80 C C 1.308 176.071 174.990 -0.379 0.000 1.424 80 C CA 0.218 59.088 59.018 -0.246 0.000 1.782 80 C CB -1.080 26.502 27.740 -0.262 0.000 1.833 80 C HN 0.538 nan 8.230 nan 0.000 0.532 81 Y N -2.717 117.400 120.300 -0.305 0.000 2.458 81 Y HA 0.162 4.710 4.550 -0.002 0.000 0.256 81 Y C 1.949 177.763 175.900 -0.142 0.000 1.159 81 Y CA -0.134 57.760 58.100 -0.343 0.000 1.261 81 Y CB -0.313 37.864 38.460 -0.471 0.000 1.119 81 Y HN 0.234 nan 8.280 nan 0.000 0.524 82 Y N 0.274 120.561 120.300 -0.021 0.000 2.333 82 Y HA -0.113 4.436 4.550 -0.002 0.000 0.290 82 Y C 1.662 177.529 175.900 -0.055 0.000 1.144 82 Y CA 0.013 58.092 58.100 -0.035 0.000 1.228 82 Y CB -0.854 37.608 38.460 0.004 0.000 0.985 82 Y HN -0.080 nan 8.280 nan 0.000 0.542 83 S N 1.537 117.290 115.700 0.088 0.000 2.546 83 S HA -0.025 4.444 4.470 -0.002 0.000 0.290 83 S C 0.665 175.274 174.600 0.015 0.000 1.290 83 S CA -0.218 58.002 58.200 0.032 0.000 1.069 83 S CB -0.225 62.971 63.200 -0.006 0.000 0.846 83 S HN 0.576 nan 8.310 nan 0.000 0.495 84 N N 2.098 120.812 118.700 0.022 0.000 2.740 84 N HA -0.135 4.604 4.740 -0.002 0.000 0.248 84 N C -0.700 174.829 175.510 0.031 0.000 1.062 84 N CA 1.155 54.221 53.050 0.026 0.000 0.704 84 N CB -1.974 36.532 38.487 0.032 0.000 0.968 84 N HN 0.577 nan 8.380 nan 0.000 0.547 85 T N 0.294 114.859 114.554 0.019 0.000 2.771 85 T HA 0.187 4.536 4.350 -0.002 0.000 0.291 85 T C 1.114 175.827 174.700 0.021 0.000 0.954 85 T CA -0.510 61.599 62.100 0.015 0.000 1.045 85 T CB 1.427 70.281 68.868 -0.024 0.000 0.917 85 T HN 0.023 nan 8.240 nan 0.000 0.484 86 D N 1.721 122.151 120.400 0.050 0.000 2.216 86 D HA 0.236 4.875 4.640 -0.002 0.000 0.208 86 D C 0.758 177.088 176.300 0.051 0.000 0.960 86 D CA 0.500 54.533 54.000 0.055 0.000 0.861 86 D CB 0.449 41.301 40.800 0.087 0.000 0.985 86 D HN 0.622 nan 8.370 nan 0.000 0.493 87 A N 0.052 122.904 122.820 0.052 0.000 2.572 87 A HA 0.570 4.889 4.320 -0.002 0.000 0.295 87 A C -1.377 176.207 177.584 -0.001 0.000 1.072 87 A CA -0.541 51.521 52.037 0.042 0.000 0.691 87 A CB 2.011 21.051 19.000 0.067 0.000 1.291 87 A HN -0.108 nan 8.150 nan 0.000 0.404 88 V N 2.225 122.131 119.914 -0.013 0.000 2.443 88 V HA 0.364 4.483 4.120 -0.002 0.000 0.293 88 V C -0.562 175.498 176.094 -0.058 0.000 1.021 88 V CA -0.093 62.171 62.300 -0.060 0.000 0.848 88 V CB 1.298 33.066 31.823 -0.092 0.000 0.998 88 V HN 0.699 nan 8.190 nan 0.000 0.424 89 I N 5.359 125.840 120.570 -0.149 0.000 2.291 89 I HA 0.273 4.442 4.170 -0.002 0.000 0.290 89 I C -0.769 175.202 176.117 -0.243 0.000 1.050 89 I CA -0.453 60.661 61.300 -0.310 0.000 1.245 89 I CB 0.519 38.175 38.000 -0.573 0.000 1.405 89 I HN 0.560 nan 8.210 nan 0.000 0.478 90 Y N 7.284 127.427 120.300 -0.261 0.000 2.383 90 Y HA 0.369 4.917 4.550 -0.002 0.000 0.344 90 Y C -0.211 175.603 175.900 -0.143 0.000 0.986 90 Y CA -0.461 57.528 58.100 -0.185 0.000 1.175 90 Y CB 0.897 39.293 38.460 -0.106 0.000 1.152 90 Y HN 0.211 nan 8.280 nan 0.000 0.511 91 V N 7.189 126.856 119.914 -0.412 0.000 2.407 91 V HA 0.489 4.608 4.120 -0.002 0.000 0.278 91 V C -0.549 175.376 176.094 -0.282 0.000 1.037 91 V CA -0.748 61.410 62.300 -0.237 0.000 0.900 91 V CB 1.211 32.927 31.823 -0.179 0.000 0.983 91 V HN 0.524 nan 8.190 nan 0.000 0.459 92 V N 2.974 122.831 119.914 -0.096 0.000 2.709 92 V HA 0.387 4.506 4.120 -0.002 0.000 0.308 92 V C -0.430 175.660 176.094 -0.006 0.000 1.062 92 V CA -0.791 61.466 62.300 -0.072 0.000 0.901 92 V CB 2.187 34.009 31.823 -0.002 0.000 1.003 92 V HN 0.852 nan 8.190 nan 0.000 0.425 93 D N 2.340 122.735 120.400 -0.008 0.000 2.342 93 D HA 0.130 4.769 4.640 -0.002 0.000 0.260 93 D C 1.186 177.496 176.300 0.017 0.000 1.278 93 D CA 0.373 54.378 54.000 0.009 0.000 0.910 93 D CB 1.513 42.318 40.800 0.007 0.000 1.079 93 D HN 0.512 nan 8.370 nan 0.000 0.496 94 S N 2.108 117.821 115.700 0.022 0.000 2.442 94 S HA -0.130 4.338 4.470 -0.002 0.000 0.236 94 S C 1.743 176.353 174.600 0.016 0.000 1.007 94 S CA 0.465 58.677 58.200 0.021 0.000 0.965 94 S CB 0.078 63.290 63.200 0.021 0.000 0.773 94 S HN 0.685 nan 8.310 nan 0.000 0.504 95 C N 1.022 120.331 119.300 0.014 0.000 2.673 95 C HA 0.194 4.653 4.460 -0.002 0.000 0.264 95 C C 1.026 176.023 174.990 0.011 0.000 1.304 95 C CA -0.891 58.134 59.018 0.012 0.000 1.727 95 C CB -0.855 26.892 27.740 0.011 0.000 1.932 95 C HN 0.419 nan 8.230 nan 0.000 0.563 96 D N 1.318 121.726 120.400 0.013 0.000 2.508 96 D HA 0.097 4.736 4.640 -0.002 0.000 0.224 96 D C 1.317 177.625 176.300 0.013 0.000 1.171 96 D CA 0.123 54.131 54.000 0.013 0.000 1.006 96 D CB 0.104 40.912 40.800 0.014 0.000 1.073 96 D HN 0.417 nan 8.370 nan 0.000 0.513 97 R N 1.146 121.653 120.500 0.011 0.000 2.148 97 R HA -0.069 4.270 4.340 -0.002 0.000 0.223 97 R C 0.937 177.243 176.300 0.010 0.000 1.088 97 R CA 0.610 56.716 56.100 0.010 0.000 0.985 97 R CB 0.335 30.640 30.300 0.008 0.000 0.880 97 R HN 0.285 nan 8.270 nan 0.000 0.451 98 D N 0.435 120.840 120.400 0.009 0.000 2.178 98 D HA -0.097 4.542 4.640 -0.002 0.000 0.202 98 D C 1.270 177.577 176.300 0.010 0.000 0.974 98 D CA 1.153 55.158 54.000 0.008 0.000 0.841 98 D CB 0.085 40.889 40.800 0.007 0.000 0.953 98 D HN 0.152 nan 8.370 nan 0.000 0.478 99 R N 0.040 120.548 120.500 0.014 0.000 2.427 99 R HA 0.270 4.609 4.340 -0.002 0.000 0.262 99 R C 1.838 178.155 176.300 0.027 0.000 0.943 99 R CA -0.209 55.902 56.100 0.019 0.000 1.081 99 R CB 0.394 30.706 30.300 0.020 0.000 1.166 99 R HN 0.161 nan 8.270 nan 0.000 0.534 100 I N 0.431 121.016 120.570 0.025 0.000 2.361 100 I HA -0.152 4.017 4.170 -0.002 0.000 0.251 100 I C 2.035 178.173 176.117 0.035 0.000 1.133 100 I CA 1.424 62.744 61.300 0.033 0.000 1.413 100 I CB -0.045 37.970 38.000 0.024 0.000 1.073 100 I HN 0.224 nan 8.210 nan 0.000 0.424 101 G N 0.779 109.592 108.800 0.023 0.000 2.432 101 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.219 101 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.219 101 G C 1.595 176.510 174.900 0.025 0.000 1.135 101 G CA 0.852 45.962 45.100 0.017 0.000 0.767 101 G HN 0.475 nan 8.290 nan 0.000 0.550 102 I N 0.722 121.311 120.570 0.032 0.000 2.439 102 I HA -0.080 4.089 4.170 -0.002 0.000 0.251 102 I C 2.756 178.922 176.117 0.081 0.000 1.139 102 I CA 0.584 61.907 61.300 0.038 0.000 1.438 102 I CB 0.004 38.020 38.000 0.026 0.000 1.085 102 I HN 0.054 nan 8.210 nan 0.000 0.427 103 S N 0.418 116.182 115.700 0.106 0.000 2.423 103 S HA -0.161 4.307 4.470 -0.002 0.000 0.231 103 S C 1.989 176.712 174.600 0.206 0.000 1.014 103 S CA 1.094 59.419 58.200 0.208 0.000 0.965 103 S CB -0.095 63.220 63.200 0.191 0.000 0.785 103 S HN 0.362 nan 8.310 nan 0.000 0.495 104 K N 1.245 121.700 120.400 0.092 0.000 2.031 104 K HA -0.019 4.300 4.320 -0.002 0.000 0.205 104 K C 2.198 178.803 176.600 0.008 0.000 1.049 104 K CA 1.295 57.597 56.287 0.024 0.000 0.939 104 K CB -0.216 32.282 32.500 -0.003 0.000 0.717 104 K HN 0.194 nan 8.250 nan 0.000 0.438 105 S N 1.541 117.254 115.700 0.022 0.000 2.368 105 S HA -0.180 4.289 4.470 -0.002 0.000 0.226 105 S C 1.690 176.305 174.600 0.024 0.000 1.044 105 S CA 1.589 59.796 58.200 0.010 0.000 1.062 105 S CB -0.385 62.820 63.200 0.008 0.000 0.931 105 S HN 0.372 nan 8.310 nan 0.000 0.440 106 E N 0.801 121.047 120.200 0.077 0.000 2.085 106 E HA -0.109 4.240 4.350 -0.002 0.000 0.194 106 E C 2.156 178.815 176.600 0.098 0.000 0.994 106 E CA 0.679 57.162 56.400 0.139 0.000 0.801 106 E CB -0.589 29.287 29.700 0.292 0.000 0.743 106 E HN 0.370 nan 8.360 nan 0.000 0.453 107 L N 0.666 121.874 121.223 -0.026 0.000 2.046 107 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 107 L C 2.306 179.067 176.870 -0.180 0.000 1.077 107 L CA 1.217 55.877 54.840 -0.300 0.000 0.747 107 L CB -0.427 41.309 42.059 -0.539 0.000 0.896 107 L HN -0.104 nan 8.230 nan 0.000 0.432 108 V N -0.009 119.840 119.914 -0.109 0.000 2.407 108 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 108 V C 2.765 178.831 176.094 -0.047 0.000 1.055 108 V CA 1.539 63.789 62.300 -0.083 0.000 1.049 108 V CB -1.248 30.539 31.823 -0.059 0.000 0.662 108 V HN 0.611 nan 8.190 nan 0.000 0.455 109 A N 0.926 123.738 122.820 -0.013 0.000 1.858 109 A HA -0.262 4.057 4.320 -0.002 0.000 0.216 109 A C 2.293 179.907 177.584 0.050 0.000 1.190 109 A CA 2.352 54.401 52.037 0.020 0.000 0.617 109 A CB -0.529 18.492 19.000 0.035 0.000 0.827 109 A HN 0.664 nan 8.150 nan 0.000 0.443 110 M N -1.015 118.626 119.600 0.069 0.000 2.296 110 M HA 0.059 4.538 4.480 -0.002 0.000 0.265 110 M C 1.486 177.750 176.300 -0.061 0.000 1.064 110 M CA 1.665 57.010 55.300 0.074 0.000 1.109 110 M CB -0.522 32.119 32.600 0.069 0.000 1.396 110 M HN 0.206 nan 8.290 nan 0.000 0.430 111 L N 0.403 121.574 121.223 -0.088 0.000 2.465 111 L HA -0.009 4.329 4.340 -0.002 0.000 0.224 111 L C 1.889 178.726 176.870 -0.055 0.000 1.145 111 L CA 0.782 55.562 54.840 -0.100 0.000 0.834 111 L CB -0.496 41.492 42.059 -0.119 0.000 0.944 111 L HN 0.446 nan 8.230 nan 0.000 0.451 112 E N -0.372 119.813 120.200 -0.024 0.000 2.435 112 E HA -0.080 4.269 4.350 -0.002 0.000 0.195 112 E C 0.385 176.994 176.600 0.015 0.000 1.029 112 E CA -0.075 56.323 56.400 -0.005 0.000 0.865 112 E CB 0.315 30.017 29.700 0.004 0.000 0.833 112 E HN 0.176 nan 8.360 nan 0.000 0.510 113 E N 1.178 121.396 120.200 0.030 0.000 2.351 113 E HA -0.086 4.263 4.350 -0.002 0.000 0.266 113 E C 0.601 177.221 176.600 0.033 0.000 1.031 113 E CA 0.073 56.515 56.400 0.070 0.000 0.911 113 E CB 0.836 30.633 29.700 0.161 0.000 0.986 113 E HN -0.012 nan 8.360 nan 0.000 0.446 114 E N 3.643 123.867 120.200 0.040 0.000 2.209 114 E HA -0.227 4.122 4.350 -0.002 0.000 0.196 114 E C 0.658 177.272 176.600 0.024 0.000 0.993 114 E CA 1.568 57.983 56.400 0.025 0.000 0.819 114 E CB 0.121 29.836 29.700 0.026 0.000 0.745 114 E HN 0.650 nan 8.360 nan 0.000 0.477 115 E N -0.753 119.476 120.200 0.048 0.000 2.482 115 E HA 0.007 4.356 4.350 -0.002 0.000 0.196 115 E C 0.940 177.541 176.600 0.001 0.000 1.047 115 E CA 0.215 56.642 56.400 0.045 0.000 0.869 115 E CB 0.166 29.926 29.700 0.101 0.000 0.836 115 E HN 0.346 nan 8.360 nan 0.000 0.520 116 L N -0.004 121.192 121.223 -0.045 0.000 2.808 116 L HA 0.173 4.512 4.340 -0.002 0.000 0.246 116 L C 1.693 178.527 176.870 -0.060 0.000 1.153 116 L CA -0.345 54.433 54.840 -0.103 0.000 0.956 116 L CB 0.208 42.124 42.059 -0.237 0.000 1.270 116 L HN -0.068 nan 8.230 nan 0.000 0.528 117 R N 1.100 121.583 120.500 -0.029 0.000 2.133 117 R HA -0.150 4.189 4.340 -0.002 0.000 0.245 117 R C 1.306 177.603 176.300 -0.004 0.000 1.137 117 R CA 1.319 57.411 56.100 -0.013 0.000 0.947 117 R CB -0.442 29.857 30.300 -0.002 0.000 0.865 117 R HN 0.136 nan 8.270 nan 0.000 0.437 118 K N 0.438 120.837 120.400 -0.002 0.000 2.469 118 K HA 0.249 4.568 4.320 -0.002 0.000 0.201 118 K C 0.033 176.638 176.600 0.009 0.000 1.028 118 K CA -0.037 56.254 56.287 0.007 0.000 1.170 118 K CB 0.344 32.848 32.500 0.007 0.000 0.874 118 K HN 0.118 nan 8.250 nan 0.000 0.507 119 A N 1.550 124.369 122.820 -0.001 0.000 2.310 119 A HA 0.529 4.848 4.320 -0.002 0.000 0.299 119 A C 0.391 177.997 177.584 0.037 0.000 1.147 119 A CA -0.752 51.288 52.037 0.005 0.000 0.818 119 A CB 0.211 19.190 19.000 -0.035 0.000 1.096 119 A HN 0.372 nan 8.150 nan 0.000 0.495 120 I N 0.040 120.651 120.570 0.069 0.000 2.577 120 I HA 0.714 4.883 4.170 -0.002 0.000 0.300 120 I C -0.681 175.537 176.117 0.169 0.000 0.990 120 I CA -0.816 60.569 61.300 0.142 0.000 1.283 120 I CB 1.162 39.255 38.000 0.154 0.000 1.411 120 I HN 0.507 nan 8.210 nan 0.000 0.515 121 L N 6.030 127.405 121.223 0.252 0.000 2.322 121 L HA 0.643 4.982 4.340 -0.002 0.000 0.281 121 L C -0.952 176.109 176.870 0.317 0.000 1.014 121 L CA -0.374 54.593 54.840 0.212 0.000 0.815 121 L CB 1.733 43.869 42.059 0.129 0.000 1.247 121 L HN 0.537 nan 8.230 nan 0.000 0.421 122 V N 5.866 125.926 119.914 0.243 0.000 2.419 122 V HA 0.402 4.520 4.120 -0.002 0.000 0.287 122 V C -0.317 175.922 176.094 0.242 0.000 1.017 122 V CA -0.730 61.747 62.300 0.294 0.000 0.844 122 V CB 1.546 33.596 31.823 0.378 0.000 1.011 122 V HN 0.526 nan 8.190 nan 0.000 0.429 123 V N 5.159 125.250 119.914 0.295 0.000 2.546 123 V HA 0.441 4.560 4.120 -0.002 0.000 0.284 123 V C -0.253 176.153 176.094 0.519 0.000 1.050 123 V CA -0.091 62.389 62.300 0.301 0.000 0.981 123 V CB 1.390 33.342 31.823 0.214 0.000 0.990 123 V HN 0.687 nan 8.190 nan 0.000 0.474 124 F N 2.811 122.823 119.950 0.104 0.000 2.375 124 F HA 0.548 5.073 4.527 -0.002 0.000 0.361 124 F C 0.606 176.433 175.800 0.045 0.000 1.117 124 F CA -0.976 57.072 58.000 0.081 0.000 1.037 124 F CB 1.441 40.459 39.000 0.030 0.000 1.192 124 F HN 0.558 nan 8.300 nan 0.000 0.452 125 A N 4.129 127.064 122.820 0.191 0.000 2.805 125 A HA 0.163 4.482 4.320 -0.002 0.000 0.301 125 A C -0.136 177.491 177.584 0.072 0.000 1.557 125 A CA -0.323 51.776 52.037 0.102 0.000 1.254 125 A CB -0.523 18.514 19.000 0.062 0.000 1.114 125 A HN 0.732 nan 8.150 nan 0.000 0.553 126 N N 1.256 120.007 118.700 0.086 0.000 2.445 126 N HA 0.261 5.000 4.740 -0.002 0.000 0.264 126 N C 0.132 175.663 175.510 0.034 0.000 1.227 126 N CA 0.106 53.193 53.050 0.062 0.000 0.963 126 N CB 0.253 38.792 38.487 0.088 0.000 1.188 126 N HN 0.516 nan 8.380 nan 0.000 0.491 127 K N -0.031 120.384 120.400 0.024 0.000 3.251 127 K HA -0.164 4.155 4.320 -0.002 0.000 0.282 127 K C -0.205 176.401 176.600 0.011 0.000 1.201 127 K CA 0.176 56.473 56.287 0.017 0.000 0.827 127 K CB -1.059 31.452 32.500 0.018 0.000 1.286 127 K HN 0.604 nan 8.250 nan 0.000 0.503 128 Q N 0.729 120.532 119.800 0.006 0.000 2.541 128 Q HA -0.108 4.231 4.340 -0.002 0.000 0.215 128 Q C 1.321 177.322 176.000 0.001 0.000 0.977 128 Q CA 1.387 57.191 55.803 0.002 0.000 0.934 128 Q CB -0.002 28.734 28.738 -0.004 0.000 0.988 128 Q HN 0.619 nan 8.270 nan 0.000 0.521 129 D N -1.550 118.851 120.400 0.002 0.000 2.348 129 D HA -0.048 4.590 4.640 -0.002 0.000 0.211 129 D C 0.374 176.676 176.300 0.004 0.000 0.998 129 D CA 0.120 54.122 54.000 0.002 0.000 0.873 129 D CB 0.252 41.053 40.800 0.003 0.000 0.925 129 D HN 0.060 nan 8.370 nan 0.000 0.524 130 M N 1.358 120.961 119.600 0.005 0.000 2.216 130 M HA 0.168 4.646 4.480 -0.002 0.000 0.356 130 M C 1.267 177.570 176.300 0.005 0.000 1.205 130 M CA -0.280 55.023 55.300 0.006 0.000 1.122 130 M CB 1.602 34.206 32.600 0.007 0.000 1.571 130 M HN -0.082 nan 8.290 nan 0.000 0.464 131 E N 1.429 121.631 120.200 0.004 0.000 2.118 131 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 131 E C 0.629 177.232 176.600 0.004 0.000 0.992 131 E CA 1.172 57.574 56.400 0.004 0.000 0.804 131 E CB 0.407 30.109 29.700 0.003 0.000 0.741 131 E HN 0.523 nan 8.360 nan 0.000 0.458 132 Q N -0.454 119.349 119.800 0.005 0.000 2.329 132 Q HA 0.133 4.472 4.340 -0.002 0.000 0.208 132 Q C -0.424 175.580 176.000 0.007 0.000 0.934 132 Q CA 0.080 55.886 55.803 0.005 0.000 0.951 132 Q CB 0.537 29.279 28.738 0.006 0.000 1.017 132 Q HN 0.113 nan 8.270 nan 0.000 0.490 133 A N 1.552 124.376 122.820 0.007 0.000 2.404 133 A HA 0.383 4.702 4.320 -0.002 0.000 0.273 133 A C 0.442 178.030 177.584 0.007 0.000 1.144 133 A CA -0.542 51.500 52.037 0.008 0.000 0.806 133 A CB -0.214 18.790 19.000 0.008 0.000 1.080 133 A HN 0.373 nan 8.150 nan 0.000 0.509 134 M N 2.520 122.125 119.600 0.009 0.000 2.245 134 M HA 0.438 4.917 4.480 -0.002 0.000 0.330 134 M C 0.693 176.997 176.300 0.008 0.000 1.098 134 M CA 0.071 55.376 55.300 0.008 0.000 1.172 134 M CB -0.544 32.062 32.600 0.009 0.000 1.467 134 M HN 0.661 nan 8.290 nan 0.000 0.454 135 T N -0.818 113.738 114.554 0.005 0.000 2.900 135 T HA 0.271 4.620 4.350 -0.002 0.000 0.307 135 T C -2.007 172.696 174.700 0.004 0.000 1.065 135 T CA -1.219 60.883 62.100 0.002 0.000 1.105 135 T CB 0.075 68.943 68.868 -0.001 0.000 0.979 135 T HN 0.580 nan 8.240 nan 0.000 0.544 136 P HA -0.009 nan 4.420 nan 0.000 0.222 136 P C 1.555 178.858 177.300 0.005 0.000 1.147 136 P CA 0.690 63.790 63.100 0.001 0.000 0.790 136 P CB 0.032 31.719 31.700 -0.021 0.000 0.780 137 S N -0.650 115.051 115.700 0.002 0.000 2.377 137 S HA -0.096 4.373 4.470 -0.002 0.000 0.223 137 S C 1.757 176.362 174.600 0.008 0.000 1.030 137 S CA 0.984 59.189 58.200 0.008 0.000 0.970 137 S CB -0.568 62.633 63.200 0.002 0.000 0.830 137 S HN 0.303 nan 8.310 nan 0.000 0.473 138 E N 1.049 121.252 120.200 0.005 0.000 2.051 138 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 138 E C 2.055 178.656 176.600 0.003 0.000 0.991 138 E CA 1.139 57.542 56.400 0.004 0.000 0.799 138 E CB -0.201 29.501 29.700 0.004 0.000 0.748 138 E HN 0.420 nan 8.360 nan 0.000 0.449 139 M N 0.663 120.267 119.600 0.007 0.000 2.065 139 M HA -0.203 4.276 4.480 -0.002 0.000 0.259 139 M C 2.312 178.606 176.300 -0.010 0.000 1.069 139 M CA 1.942 57.247 55.300 0.008 0.000 1.110 139 M CB -0.101 32.512 32.600 0.022 0.000 1.328 139 M HN 0.147 nan 8.290 nan 0.000 0.405 140 A N 0.771 123.586 122.820 -0.008 0.000 1.948 140 A HA -0.222 4.097 4.320 -0.002 0.000 0.220 140 A C 1.778 179.327 177.584 -0.058 0.000 1.177 140 A CA 2.199 54.212 52.037 -0.040 0.000 0.636 140 A CB -1.033 17.990 19.000 0.040 0.000 0.815 140 A HN 0.678 nan 8.150 nan 0.000 0.449 141 N N 0.239 118.925 118.700 -0.023 0.000 2.135 141 N HA -0.054 4.685 4.740 -0.002 0.000 0.186 141 N C 1.877 177.367 175.510 -0.033 0.000 1.027 141 N CA 1.530 54.566 53.050 -0.023 0.000 0.849 141 N CB -0.624 37.859 38.487 -0.006 0.000 1.002 141 N HN 0.454 nan 8.380 nan 0.000 0.425 142 A N 0.780 123.585 122.820 -0.024 0.000 2.067 142 A HA 0.008 4.326 4.320 -0.002 0.000 0.219 142 A C 2.158 179.723 177.584 -0.033 0.000 1.158 142 A CA 0.822 52.847 52.037 -0.020 0.000 0.661 142 A CB -0.436 18.560 19.000 -0.006 0.000 0.801 142 A HN 0.215 nan 8.150 nan 0.000 0.452 143 L N -1.931 119.259 121.223 -0.055 0.000 2.477 143 L HA 0.230 4.569 4.340 -0.002 0.000 0.220 143 L C 1.687 178.477 176.870 -0.133 0.000 1.106 143 L CA 0.560 55.351 54.840 -0.081 0.000 0.851 143 L CB -0.042 41.963 42.059 -0.091 0.000 0.994 143 L HN 0.533 nan 8.230 nan 0.000 0.462 144 G N 0.071 108.792 108.800 -0.132 0.000 2.136 144 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.242 144 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.242 144 G C 0.880 175.637 174.900 -0.238 0.000 0.989 144 G CA 0.395 45.410 45.100 -0.143 0.000 0.682 144 G HN 0.259 nan 8.290 nan 0.000 0.522 145 L N -0.092 120.901 121.223 -0.383 0.000 2.013 145 L HA -0.116 4.223 4.340 -0.002 0.000 0.212 145 L C 0.492 177.089 176.870 -0.455 0.000 1.073 145 L CA 2.322 56.686 54.840 -0.793 0.000 0.753 145 L CB -1.552 39.703 42.059 -1.339 0.000 0.890 145 L HN 0.207 nan 8.230 nan 0.000 0.432 146 P HA -0.202 nan 4.420 nan 0.000 0.218 146 P C 1.101 178.465 177.300 0.106 0.000 1.146 146 P CA 1.764 64.966 63.100 0.171 0.000 0.820 146 P CB -0.027 31.737 31.700 0.107 0.000 0.778 147 A N -1.524 121.295 122.820 -0.002 0.000 2.238 147 A HA 0.040 4.359 4.320 -0.002 0.000 0.208 147 A C 0.727 178.311 177.584 -0.001 0.000 1.177 147 A CA 0.204 52.240 52.037 -0.001 0.000 0.804 147 A CB -0.770 18.211 19.000 -0.032 0.000 0.823 147 A HN 0.033 nan 8.150 nan 0.000 0.482 148 L N 1.560 122.777 121.223 -0.010 0.000 2.477 148 L HA 0.194 4.532 4.340 -0.002 0.000 0.272 148 L C -0.101 176.841 176.870 0.121 0.000 1.157 148 L CA 0.531 55.375 54.840 0.006 0.000 0.889 148 L CB 0.266 42.254 42.059 -0.119 0.000 1.158 148 L HN 0.401 nan 8.230 nan 0.000 0.473 149 K N 2.021 122.463 120.400 0.070 0.000 2.221 149 K HA 0.464 4.782 4.320 -0.002 0.000 0.258 149 K C -0.083 176.559 176.600 0.070 0.000 0.944 149 K CA -0.697 55.635 56.287 0.075 0.000 0.823 149 K CB 1.179 33.705 32.500 0.044 0.000 1.113 149 K HN 0.385 nan 8.250 nan 0.000 0.431 150 D N 1.010 121.456 120.400 0.077 0.000 2.907 150 D HA -0.137 4.502 4.640 -0.002 0.000 0.226 150 D C -0.873 175.480 176.300 0.088 0.000 1.141 150 D CA 0.709 54.748 54.000 0.065 0.000 0.779 150 D CB -0.214 40.610 40.800 0.041 0.000 1.095 150 D HN 0.502 nan 8.370 nan 0.000 0.430 151 R N 0.681 121.269 120.500 0.148 0.000 2.483 151 R HA 0.288 4.627 4.340 -0.002 0.000 0.303 151 R C 0.018 176.497 176.300 0.298 0.000 0.987 151 R CA -0.534 55.694 56.100 0.213 0.000 0.881 151 R CB 1.357 31.797 30.300 0.233 0.000 1.177 151 R HN -0.015 nan 8.270 nan 0.000 0.451 152 K N 4.181 124.719 120.400 0.230 0.000 2.316 152 K HA 0.306 4.625 4.320 -0.002 0.000 0.289 152 K C -0.078 176.766 176.600 0.407 0.000 1.070 152 K CA -0.125 56.299 56.287 0.229 0.000 0.928 152 K CB 0.977 33.574 32.500 0.161 0.000 1.039 152 K HN 0.526 nan 8.250 nan 0.000 0.480 153 W N 2.015 123.462 121.300 0.245 0.000 3.137 153 W HA 0.536 5.194 4.660 -0.002 0.000 0.324 153 W C -1.641 174.828 176.519 -0.084 0.000 1.253 153 W CA -0.861 56.574 57.345 0.150 0.000 1.183 153 W CB 1.242 30.721 29.460 0.031 0.000 1.424 153 W HN 0.467 nan 8.180 nan 0.000 0.566 154 Q N 2.004 121.704 119.800 -0.167 0.000 2.472 154 Q HA 0.669 5.007 4.340 -0.002 0.000 0.281 154 Q C -2.262 173.568 176.000 -0.283 0.000 0.997 154 Q CA -0.634 54.750 55.803 -0.698 0.000 0.828 154 Q CB 2.954 30.635 28.738 -1.761 0.000 1.443 154 Q HN 0.654 nan 8.270 nan 0.000 0.390 155 I N 2.598 122.917 120.570 -0.417 0.000 2.569 155 I HA 0.720 4.888 4.170 -0.002 0.000 0.296 155 I C -1.609 174.155 176.117 -0.588 0.000 1.028 155 I CA -0.868 60.316 61.300 -0.194 0.000 1.082 155 I CB 0.981 39.015 38.000 0.056 0.000 1.264 155 I HN 0.652 nan 8.210 nan 0.000 0.429 156 F N 5.405 125.322 119.950 -0.055 0.000 2.578 156 F HA 0.446 4.972 4.527 -0.002 0.000 0.311 156 F C -0.605 175.111 175.800 -0.140 0.000 1.094 156 F CA -0.812 57.102 58.000 -0.142 0.000 0.923 156 F CB 1.853 40.700 39.000 -0.255 0.000 1.230 156 F HN 0.288 nan 8.300 nan 0.000 0.450 157 K N 0.200 120.630 120.400 0.049 0.000 2.174 157 K HA 0.784 5.102 4.320 -0.002 0.000 0.275 157 K C -0.495 176.065 176.600 -0.067 0.000 1.015 157 K CA -0.510 55.775 56.287 -0.003 0.000 0.933 157 K CB 1.535 34.033 32.500 -0.003 0.000 1.025 157 K HN 0.752 nan 8.250 nan 0.000 0.463 158 T N -2.188 112.316 114.554 -0.083 0.000 2.812 158 T HA 0.431 4.780 4.350 -0.002 0.000 0.294 158 T C -0.890 173.778 174.700 -0.053 0.000 1.159 158 T CA -0.987 61.036 62.100 -0.127 0.000 1.008 158 T CB 1.782 70.489 68.868 -0.269 0.000 1.289 158 T HN 0.465 nan 8.240 nan 0.000 0.514 159 S N -0.521 115.150 115.700 -0.049 0.000 2.571 159 S HA 0.582 5.050 4.470 -0.002 0.000 0.238 159 S C 1.082 175.680 174.600 -0.003 0.000 1.153 159 S CA -0.046 58.146 58.200 -0.014 0.000 1.141 159 S CB 0.193 63.386 63.200 -0.012 0.000 1.133 159 S HN 1.143 nan 8.310 nan 0.000 0.464 160 A N 3.097 125.929 122.820 0.020 0.000 1.908 160 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 160 A C 2.265 179.867 177.584 0.029 0.000 1.181 160 A CA 2.628 54.686 52.037 0.035 0.000 0.627 160 A CB -1.495 17.539 19.000 0.057 0.000 0.818 160 A HN 0.988 nan 8.150 nan 0.000 0.445 161 T N -1.993 112.576 114.554 0.024 0.000 2.674 161 T HA -0.106 4.242 4.350 -0.002 0.000 0.265 161 T C 1.615 176.324 174.700 0.015 0.000 1.039 161 T CA 1.410 63.523 62.100 0.021 0.000 1.150 161 T CB -0.231 68.648 68.868 0.018 0.000 0.864 161 T HN 0.333 nan 8.240 nan 0.000 0.427 162 K N 1.228 121.633 120.400 0.008 0.000 2.459 162 K HA 0.249 4.568 4.320 -0.002 0.000 0.193 162 K C 1.810 178.410 176.600 0.001 0.000 1.030 162 K CA 0.673 56.962 56.287 0.004 0.000 1.026 162 K CB -0.477 32.023 32.500 0.000 0.000 0.809 162 K HN 0.670 nan 8.250 nan 0.000 0.504 163 G N 2.566 111.366 108.800 0.001 0.000 2.166 163 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.260 163 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.260 163 G C 0.343 175.231 174.900 -0.021 0.000 0.986 163 G CA 1.044 46.142 45.100 -0.003 0.000 0.683 163 G HN 0.442 nan 8.290 nan 0.000 0.527 164 T N -3.009 111.528 114.554 -0.028 0.000 2.889 164 T HA 0.627 4.976 4.350 -0.002 0.000 0.291 164 T C 1.648 176.301 174.700 -0.079 0.000 0.995 164 T CA 0.845 62.920 62.100 -0.040 0.000 1.092 164 T CB 1.765 70.617 68.868 -0.027 0.000 0.954 164 T HN 2.055 nan 8.240 nan 0.000 0.506 165 G N 1.724 110.470 108.800 -0.090 0.000 2.253 165 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.251 165 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.251 165 G C 0.821 175.562 174.900 -0.266 0.000 0.998 165 G CA 0.350 45.361 45.100 -0.149 0.000 0.621 165 G HN 0.745 nan 8.290 nan 0.000 0.524 166 L N 0.307 121.393 121.223 -0.229 0.000 2.056 166 L HA 0.019 4.357 4.340 -0.002 0.000 0.207 166 L C 2.541 179.286 176.870 -0.209 0.000 1.078 166 L CA 1.695 56.381 54.840 -0.256 0.000 0.749 166 L CB -0.538 41.452 42.059 -0.115 0.000 0.901 166 L HN 0.134 nan 8.230 nan 0.000 0.433 167 D N 0.333 120.672 120.400 -0.102 0.000 2.097 167 D HA -0.180 4.458 4.640 -0.002 0.000 0.195 167 D C 2.080 178.326 176.300 -0.090 0.000 0.989 167 D CA 1.369 55.360 54.000 -0.015 0.000 0.827 167 D CB -0.020 40.810 40.800 0.050 0.000 0.966 167 D HN 0.331 nan 8.370 nan 0.000 0.456 168 E N 1.232 121.348 120.200 -0.140 0.000 2.058 168 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 168 E C 2.081 178.401 176.600 -0.466 0.000 0.997 168 E CA 1.270 57.572 56.400 -0.164 0.000 0.801 168 E CB -0.416 29.235 29.700 -0.081 0.000 0.746 168 E HN 0.240 nan 8.360 nan 0.000 0.450 169 A N 0.951 123.284 122.820 -0.812 0.000 1.873 169 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 169 A C 2.147 179.428 177.584 -0.504 0.000 1.193 169 A CA 2.001 53.329 52.037 -1.181 0.000 0.629 169 A CB -0.503 17.924 19.000 -0.955 0.000 0.826 169 A HN 0.140 nan 8.150 nan 0.000 0.447 170 M N -0.740 118.619 119.600 -0.402 0.000 2.149 170 M HA -0.114 4.365 4.480 -0.002 0.000 0.261 170 M C 2.011 177.970 176.300 -0.567 0.000 1.064 170 M CA 1.294 56.266 55.300 -0.546 0.000 1.102 170 M CB -1.398 30.693 32.600 -0.848 0.000 1.369 170 M HN 0.422 nan 8.290 nan 0.000 0.408 171 E N -0.898 119.113 120.200 -0.316 0.000 2.038 171 E HA -0.240 4.109 4.350 -0.002 0.000 0.195 171 E C 1.823 178.440 176.600 0.028 0.000 1.000 171 E CA 1.404 57.787 56.400 -0.028 0.000 0.803 171 E CB -0.484 29.283 29.700 0.113 0.000 0.750 171 E HN 0.664 nan 8.360 nan 0.000 0.448 172 W N 1.237 122.475 121.300 -0.103 0.000 2.333 172 W HA -0.252 4.408 4.660 -0.000 0.000 0.316 172 W C 2.236 178.760 176.519 0.009 0.000 1.215 172 W CA 1.813 59.171 57.345 0.021 0.000 1.278 172 W CB -0.625 28.953 29.460 0.195 0.000 1.154 172 W HN 0.154 nan 8.180 nan 0.000 0.486 173 L N 0.528 121.866 121.223 0.193 0.000 1.970 173 L HA -0.227 4.112 4.340 -0.002 0.000 0.212 173 L C 2.362 179.167 176.870 -0.108 0.000 1.071 173 L CA 2.452 57.314 54.840 0.037 0.000 0.751 173 L CB -1.538 40.546 42.059 0.042 0.000 0.889 173 L HN 0.002 nan 8.230 nan 0.000 0.432 174 V N 0.025 119.884 119.914 -0.093 0.000 2.282 174 V HA -0.329 3.790 4.120 -0.002 0.000 0.249 174 V C 2.540 178.632 176.094 -0.003 0.000 1.057 174 V CA 2.266 64.590 62.300 0.041 0.000 1.032 174 V CB -0.820 31.074 31.823 0.119 0.000 0.645 174 V HN 0.542 nan 8.190 nan 0.000 0.447 175 E N -0.263 119.889 120.200 -0.079 0.000 2.152 175 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 175 E C 2.272 178.736 176.600 -0.226 0.000 0.983 175 E CA 1.543 57.874 56.400 -0.115 0.000 0.818 175 E CB -0.257 29.384 29.700 -0.099 0.000 0.758 175 E HN 0.625 nan 8.360 nan 0.000 0.467 176 T N 1.985 116.286 114.554 -0.423 0.000 2.777 176 T HA -0.121 4.228 4.350 -0.002 0.000 0.266 176 T C 1.971 176.517 174.700 -0.258 0.000 1.040 176 T CA 1.184 62.978 62.100 -0.510 0.000 1.141 176 T CB -0.136 68.132 68.868 -0.999 0.000 0.868 176 T HN 0.115 nan 8.240 nan 0.000 0.444 177 L N 0.199 121.323 121.223 -0.165 0.000 2.270 177 L HA 0.333 4.672 4.340 -0.002 0.000 0.210 177 L C 1.986 178.831 176.870 -0.042 0.000 1.104 177 L CA 1.188 55.989 54.840 -0.065 0.000 0.804 177 L CB -0.871 41.194 42.059 0.009 0.000 0.937 177 L HN -0.048 nan 8.230 nan 0.000 0.450 178 K N 0.571 120.948 120.400 -0.038 0.000 2.211 178 K HA -0.096 4.223 4.320 -0.002 0.000 0.204 178 K C 1.837 178.414 176.600 -0.038 0.000 1.047 178 K CA 1.382 57.654 56.287 -0.025 0.000 0.935 178 K CB -0.188 32.303 32.500 -0.014 0.000 0.728 178 K HN 0.469 nan 8.250 nan 0.000 0.452 179 S N 0.410 116.074 115.700 -0.060 0.000 2.359 179 S HA -0.076 4.392 4.470 -0.002 0.000 0.186 179 S C 0.534 175.109 174.600 -0.043 0.000 1.163 179 S CA 0.324 58.490 58.200 -0.056 0.000 1.479 179 S CB -0.219 62.934 63.200 -0.079 0.000 0.880 179 S HN 0.429 nan 8.310 nan 0.000 0.395 180 R N 0.000 120.471 120.500 -0.048 0.000 2.786 180 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 180 R CA 0.000 56.082 56.100 -0.031 0.000 0.921 180 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535