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 3acf_1_A DATA FIRST_RESID 11 DATA SEQUENCE RAVVEAPVEH APIGKATLPS TFEDSTRQGW AWDATSGVQS ALTIKDANES DATA SEQUENCE KAISWEVKYP EVKPVDGWAS APRIMLGNVN TTRGNNKYLT FDFYLKPTQA DATA SEQUENCE SKGSLTISLA FAPPSLGFWA QATGDVNIPL SSLSKMKKTT DGLYHFQVKY DATA SEQUENCE DLDKINDGKV LTANTVLRDI TIVVADGNSD FAGTMYLDNI RFE 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.287 176.300 -0.021 0.000 0.893 11 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 11 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 12 A N 3.136 125.944 122.820 -0.022 0.000 2.304 12 A HA 0.584 4.905 4.320 0.001 0.000 0.314 12 A C -0.616 176.949 177.584 -0.031 0.000 1.187 12 A CA -0.768 51.256 52.037 -0.021 0.000 0.810 12 A CB 1.650 20.640 19.000 -0.016 0.000 1.183 12 A HN 0.428 nan 8.150 nan 0.000 0.487 13 V N 3.687 123.574 119.914 -0.044 0.000 2.408 13 V HA 0.416 4.537 4.120 0.001 0.000 0.267 13 V C 0.205 176.259 176.094 -0.066 0.000 1.047 13 V CA -0.189 62.072 62.300 -0.064 0.000 0.937 13 V CB 0.708 32.470 31.823 -0.101 0.000 0.999 13 V HN 0.870 nan 8.190 nan 0.000 0.472 14 V N 2.200 122.082 119.914 -0.054 0.000 2.588 14 V HA 0.826 4.947 4.120 0.001 0.000 0.304 14 V C -0.668 175.401 176.094 -0.043 0.000 1.042 14 V CA -0.614 61.662 62.300 -0.041 0.000 0.877 14 V CB 1.744 33.553 31.823 -0.024 0.000 0.996 14 V HN 0.917 nan 8.190 nan 0.000 0.425 15 E N 3.186 123.362 120.200 -0.040 0.000 2.356 15 E HA 0.766 5.116 4.350 0.001 0.000 0.275 15 E C -0.315 176.276 176.600 -0.015 0.000 0.904 15 E CA -0.855 55.524 56.400 -0.034 0.000 0.757 15 E CB 2.386 32.052 29.700 -0.055 0.000 1.232 15 E HN 1.276 nan 8.360 nan 0.000 0.442 16 A N 4.018 126.836 122.820 -0.003 0.000 2.498 16 A HA 0.351 4.672 4.320 0.001 0.000 0.239 16 A C -2.060 175.535 177.584 0.020 0.000 1.068 16 A CA -0.815 51.228 52.037 0.011 0.000 0.766 16 A CB -0.261 18.748 19.000 0.015 0.000 1.003 16 A HN 0.462 nan 8.150 nan 0.000 0.497 17 P HA 0.450 nan 4.420 nan 0.000 0.276 17 P C -0.304 177.052 177.300 0.094 0.000 1.244 17 P CA -0.107 63.023 63.100 0.049 0.000 0.801 17 P CB 1.153 32.895 31.700 0.070 0.000 1.006 18 V N -2.017 117.984 119.914 0.144 0.000 3.105 18 V HA 0.534 4.654 4.120 0.001 0.000 0.311 18 V C -0.052 176.194 176.094 0.253 0.000 1.282 18 V CA -1.390 60.999 62.300 0.149 0.000 1.065 18 V CB 0.764 32.645 31.823 0.096 0.000 1.136 18 V HN 0.441 nan 8.190 nan 0.000 0.469 19 E N 2.293 122.576 120.200 0.137 0.000 2.585 19 E HA 0.223 4.573 4.350 0.001 0.000 0.252 19 E C -0.319 176.364 176.600 0.139 0.000 0.981 19 E CA 0.706 57.151 56.400 0.074 0.000 0.943 19 E CB -0.234 29.486 29.700 0.033 0.000 0.923 19 E HN 1.036 nan 8.360 nan 0.000 0.486 20 H N 1.497 120.585 119.070 0.029 0.000 2.990 20 H HA 0.632 5.189 4.556 0.001 0.000 0.336 20 H C -1.183 174.156 175.328 0.020 0.000 1.306 20 H CA -0.877 55.187 56.048 0.027 0.000 1.118 20 H CB 0.400 30.184 29.762 0.037 0.000 1.856 20 H HN 0.482 nan 8.280 nan 0.000 0.538 21 A N 1.661 124.532 122.820 0.085 0.000 2.371 21 A HA 0.414 4.734 4.320 0.001 0.000 0.257 21 A C -2.312 175.299 177.584 0.046 0.000 1.089 21 A CA -1.330 50.725 52.037 0.030 0.000 0.794 21 A CB -0.565 18.468 19.000 0.054 0.000 1.029 21 A HN 0.515 nan 8.150 nan 0.000 0.488 22 P HA 0.034 nan 4.420 nan 0.000 0.267 22 P C 0.890 178.244 177.300 0.091 0.000 1.200 22 P CA -0.105 63.016 63.100 0.035 0.000 0.772 22 P CB 0.487 32.199 31.700 0.020 0.000 0.855 23 I N 0.944 121.572 120.570 0.096 0.000 2.361 23 I HA -0.134 4.037 4.170 0.001 0.000 0.251 23 I C 1.306 177.480 176.117 0.095 0.000 1.133 23 I CA 1.883 63.242 61.300 0.098 0.000 1.413 23 I CB -0.767 37.277 38.000 0.074 0.000 1.073 23 I HN 0.734 nan 8.210 nan 0.000 0.424 24 G N 1.118 109.962 108.800 0.074 0.000 2.552 24 G HA2 -0.383 3.577 3.960 0.001 0.000 0.265 24 G HA3 -0.383 3.577 3.960 0.001 0.000 0.265 24 G C -0.069 174.859 174.900 0.046 0.000 1.234 24 G CA 0.413 45.552 45.100 0.065 0.000 0.944 24 G HN 0.578 nan 8.290 nan 0.000 0.568 25 K N -0.267 120.156 120.400 0.039 0.000 2.422 25 K HA 0.697 5.017 4.320 0.001 0.000 0.251 25 K C 0.304 176.906 176.600 0.003 0.000 0.933 25 K CA -0.196 56.100 56.287 0.015 0.000 0.798 25 K CB 1.650 34.157 32.500 0.013 0.000 1.238 25 K HN 1.690 nan 8.250 nan 0.000 0.428 26 A N 2.368 125.170 122.820 -0.030 0.000 2.566 26 A HA 0.212 4.532 4.320 0.001 0.000 0.245 26 A C -0.628 176.938 177.584 -0.029 0.000 1.056 26 A CA 0.660 52.654 52.037 -0.070 0.000 0.757 26 A CB -0.267 18.672 19.000 -0.103 0.000 0.979 26 A HN 0.636 nan 8.150 nan 0.000 0.508 27 T N 3.391 117.938 114.554 -0.011 0.000 2.991 27 T HA 0.556 4.907 4.350 0.001 0.000 0.303 27 T C -0.723 174.003 174.700 0.044 0.000 1.015 27 T CA -0.260 61.847 62.100 0.011 0.000 1.007 27 T CB 0.803 69.666 68.868 -0.009 0.000 1.034 27 T HN 0.510 nan 8.240 nan 0.000 0.446 28 L N 4.449 125.714 121.223 0.070 0.000 2.385 28 L HA 0.559 4.899 4.340 0.001 0.000 0.273 28 L C -1.783 175.149 176.870 0.104 0.000 0.990 28 L CA -2.058 52.851 54.840 0.116 0.000 0.821 28 L CB 2.012 44.185 42.059 0.190 0.000 1.279 28 L HN 0.475 nan 8.230 nan 0.000 0.412 29 P HA 0.104 nan 4.420 nan 0.000 0.268 29 P C -0.753 176.554 177.300 0.010 0.000 1.205 29 P CA -0.299 62.851 63.100 0.084 0.000 0.771 29 P CB 0.880 32.627 31.700 0.077 0.000 0.858 30 S N 1.226 116.922 115.700 -0.007 0.000 2.439 30 S HA 0.261 4.732 4.470 0.001 0.000 0.282 30 S C 1.230 175.540 174.600 -0.483 0.000 1.170 30 S CA -0.243 57.789 58.200 -0.281 0.000 1.054 30 S CB 0.420 63.528 63.200 -0.155 0.000 0.956 30 S HN 0.720 nan 8.310 nan 0.000 0.490 31 T N -0.782 113.462 114.554 -0.517 0.000 3.004 31 T HA 0.239 4.589 4.350 0.001 0.000 0.266 31 T C 0.458 175.066 174.700 -0.152 0.000 0.986 31 T CA -0.281 61.680 62.100 -0.232 0.000 0.902 31 T CB -0.537 68.295 68.868 -0.060 0.000 1.118 31 T HN 0.466 nan 8.240 nan 0.000 0.522 32 F N 1.298 121.289 119.950 0.068 0.000 3.006 32 F HA -0.160 4.368 4.527 0.000 0.000 0.289 32 F C 1.004 176.828 175.800 0.040 0.000 0.772 32 F CA 0.504 58.536 58.000 0.054 0.000 1.162 32 F CB -2.335 36.687 39.000 0.036 0.000 1.382 32 F HN 0.248 nan 8.300 nan 0.000 0.406 33 E N 0.735 120.987 120.200 0.086 0.000 2.427 33 E HA -0.098 4.252 4.350 0.001 0.000 0.196 33 E C 1.644 178.282 176.600 0.064 0.000 1.028 33 E CA 1.233 57.677 56.400 0.073 0.000 0.864 33 E CB -0.274 29.451 29.700 0.041 0.000 0.813 33 E HN 0.729 nan 8.360 nan 0.000 0.514 34 D N -1.163 119.278 120.400 0.068 0.000 2.328 34 D HA 0.031 4.672 4.640 0.001 0.000 0.221 34 D C 0.094 176.439 176.300 0.074 0.000 1.072 34 D CA -0.048 53.988 54.000 0.059 0.000 0.850 34 D CB 0.164 40.992 40.800 0.047 0.000 0.922 34 D HN -0.245 nan 8.370 nan 0.000 0.516 35 S N -1.116 114.646 115.700 0.103 0.000 3.561 35 S HA -0.172 4.299 4.470 0.001 0.000 0.318 35 S C 0.432 175.096 174.600 0.107 0.000 1.181 35 S CA 1.063 59.322 58.200 0.099 0.000 0.916 35 S CB -2.453 60.781 63.200 0.057 0.000 0.966 35 S HN 0.871 nan 8.310 nan 0.000 0.550 36 T N -2.087 112.557 114.554 0.151 0.000 2.942 36 T HA 0.640 4.991 4.350 0.001 0.000 0.289 36 T C 0.580 175.457 174.700 0.295 0.000 1.044 36 T CA -1.191 61.005 62.100 0.160 0.000 1.023 36 T CB 1.397 70.341 68.868 0.126 0.000 1.123 36 T HN 0.133 nan 8.240 nan 0.000 0.512 37 R N 0.273 120.933 120.500 0.266 0.000 2.323 37 R HA 0.077 4.417 4.340 0.001 0.000 0.198 37 R C 0.461 177.092 176.300 0.551 0.000 0.988 37 R CA 0.118 56.459 56.100 0.401 0.000 1.041 37 R CB -0.406 30.035 30.300 0.235 0.000 0.926 37 R HN 0.747 nan 8.270 nan 0.000 0.476 38 Q N -0.678 119.321 119.800 0.332 0.000 2.434 38 Q HA -0.252 4.089 4.340 0.001 0.000 0.299 38 Q C 0.622 176.726 176.000 0.174 0.000 1.286 38 Q CA 0.425 56.352 55.803 0.207 0.000 0.872 38 Q CB -1.632 27.144 28.738 0.062 0.000 1.193 38 Q HN 0.739 nan 8.270 nan 0.000 0.466 39 G N -2.188 106.678 108.800 0.110 0.000 2.199 39 G HA2 -0.299 3.661 3.960 0.001 0.000 0.254 39 G HA3 -0.299 3.661 3.960 0.001 0.000 0.254 39 G C -0.265 174.567 174.900 -0.114 0.000 0.982 39 G CA 0.029 45.103 45.100 -0.044 0.000 0.632 39 G HN 0.351 nan 8.290 nan 0.000 0.529 40 W N 1.183 122.508 121.300 0.042 0.000 2.272 40 W HA 0.699 5.359 4.660 0.000 0.000 0.318 40 W C 0.394 176.833 176.519 -0.133 0.000 1.255 40 W CA 0.506 57.832 57.345 -0.032 0.000 1.200 40 W CB 1.456 30.928 29.460 0.020 0.000 1.170 40 W HN 0.730 nan 8.180 nan 0.000 0.549 41 A N 2.712 125.540 122.820 0.013 0.000 2.609 41 A HA 0.613 4.934 4.320 0.001 0.000 0.291 41 A C -1.816 175.684 177.584 -0.139 0.000 1.096 41 A CA -1.117 50.840 52.037 -0.135 0.000 0.684 41 A CB 0.339 19.311 19.000 -0.047 0.000 1.282 41 A HN 0.663 nan 8.150 nan 0.000 0.412 42 W N 0.845 122.104 121.300 -0.069 0.000 2.181 42 W HA 0.341 5.001 4.660 0.000 0.000 0.335 42 W C 0.542 177.017 176.519 -0.073 0.000 1.310 42 W CA 0.438 57.714 57.345 -0.116 0.000 1.226 42 W CB 0.489 29.861 29.460 -0.146 0.000 1.155 42 W HN 0.831 nan 8.180 nan 0.000 0.565 43 D N 1.327 121.869 120.400 0.236 0.000 2.382 43 D HA 0.148 4.789 4.640 0.001 0.000 0.240 43 D C 1.230 177.587 176.300 0.096 0.000 1.146 43 D CA 0.559 54.635 54.000 0.127 0.000 0.897 43 D CB 1.348 42.212 40.800 0.106 0.000 1.197 43 D HN 0.381 nan 8.370 nan 0.000 0.432 44 A N 1.850 124.705 122.820 0.058 0.000 2.024 44 A HA -0.144 4.177 4.320 0.001 0.000 0.220 44 A C 1.849 179.432 177.584 -0.001 0.000 1.164 44 A CA 2.085 54.137 52.037 0.025 0.000 0.643 44 A CB -0.804 18.204 19.000 0.014 0.000 0.806 44 A HN 0.695 nan 8.150 nan 0.000 0.451 45 T N -3.275 111.282 114.554 0.005 0.000 3.105 45 T HA 0.273 4.624 4.350 0.001 0.000 0.253 45 T C 0.696 175.375 174.700 -0.035 0.000 1.047 45 T CA 0.523 62.617 62.100 -0.009 0.000 0.944 45 T CB -0.399 68.477 68.868 0.013 0.000 1.016 45 T HN 0.253 nan 8.240 nan 0.000 0.544 46 S N 0.550 116.208 115.700 -0.069 0.000 2.537 46 S HA 0.405 4.875 4.470 0.001 0.000 0.286 46 S C 1.684 176.128 174.600 -0.260 0.000 1.299 46 S CA -0.036 58.056 58.200 -0.179 0.000 1.067 46 S CB 0.341 63.382 63.200 -0.265 0.000 0.864 46 S HN 0.545 nan 8.310 nan 0.000 0.494 47 G N 3.545 112.211 108.800 -0.223 0.000 2.598 47 G HA2 0.101 4.062 3.960 0.001 0.000 0.215 47 G HA3 0.101 4.062 3.960 0.001 0.000 0.215 47 G C 0.118 174.827 174.900 -0.318 0.000 1.131 47 G CA 0.251 45.238 45.100 -0.189 0.000 0.785 47 G HN 0.623 nan 8.290 nan 0.000 0.539 48 V N 0.903 120.465 119.914 -0.587 0.000 2.384 48 V HA 0.360 4.481 4.120 0.001 0.000 0.287 48 V C -0.094 175.173 176.094 -1.378 0.000 1.020 48 V CA -0.509 61.302 62.300 -0.816 0.000 0.850 48 V CB 1.746 33.042 31.823 -0.878 0.000 0.987 48 V HN 0.173 nan 8.190 nan 0.000 0.436 49 Q N 1.775 121.063 119.800 -0.852 0.000 2.084 49 Q HA 0.202 4.543 4.340 0.001 0.000 0.230 49 Q C 0.645 176.533 176.000 -0.187 0.000 0.806 49 Q CA -0.103 55.284 55.803 -0.693 0.000 1.083 49 Q CB 1.405 29.948 28.738 -0.326 0.000 1.208 49 Q HN 0.858 nan 8.270 nan 0.000 0.462 50 S N -0.213 115.433 115.700 -0.090 0.000 2.661 50 S HA 0.638 5.108 4.470 0.001 0.000 0.265 50 S C 0.540 175.345 174.600 0.342 0.000 1.225 50 S CA -0.459 57.818 58.200 0.128 0.000 0.986 50 S CB 1.155 64.406 63.200 0.085 0.000 1.008 50 S HN 0.247 nan 8.310 nan 0.000 0.565 51 A N 0.457 123.411 122.820 0.224 0.000 2.520 51 A HA 0.424 4.744 4.320 0.001 0.000 0.245 51 A C -0.065 177.657 177.584 0.229 0.000 1.072 51 A CA -0.387 51.774 52.037 0.207 0.000 0.761 51 A CB -0.706 18.395 19.000 0.168 0.000 1.004 51 A HN 0.749 nan 8.150 nan 0.000 0.499 52 L N 3.308 124.603 121.223 0.120 0.000 2.257 52 L HA 0.449 4.790 4.340 0.001 0.000 0.290 52 L C 0.696 177.596 176.870 0.050 0.000 1.044 52 L CA -0.213 54.634 54.840 0.011 0.000 0.810 52 L CB 1.312 43.222 42.059 -0.248 0.000 1.193 52 L HN 0.934 nan 8.230 nan 0.000 0.425 53 T N 0.558 115.125 114.554 0.022 0.000 2.916 53 T HA 0.622 4.972 4.350 0.001 0.000 0.292 53 T C -0.352 174.320 174.700 -0.047 0.000 1.064 53 T CA -0.902 61.204 62.100 0.010 0.000 1.011 53 T CB 2.053 70.932 68.868 0.019 0.000 1.152 53 T HN 0.104 nan 8.240 nan 0.000 0.510 54 I N 1.867 122.423 120.570 -0.023 0.000 2.315 54 I HA 0.483 4.654 4.170 0.001 0.000 0.291 54 I C 0.342 176.454 176.117 -0.009 0.000 1.006 54 I CA -0.569 60.712 61.300 -0.033 0.000 1.265 54 I CB 0.748 38.765 38.000 0.028 0.000 1.387 54 I HN 0.702 nan 8.210 nan 0.000 0.475 55 K N 3.688 124.086 120.400 -0.003 0.000 2.395 55 K HA 0.408 4.729 4.320 0.001 0.000 0.247 55 K C -1.072 175.528 176.600 -0.001 0.000 0.973 55 K CA -0.992 55.311 56.287 0.028 0.000 0.828 55 K CB 1.952 34.512 32.500 0.099 0.000 1.272 55 K HN 0.365 nan 8.250 nan 0.000 0.439 56 D N 1.195 121.569 120.400 -0.042 0.000 2.351 56 D HA 0.299 4.939 4.640 0.001 0.000 0.251 56 D C -0.862 175.258 176.300 -0.299 0.000 1.137 56 D CA 0.271 54.193 54.000 -0.131 0.000 0.879 56 D CB 1.327 42.058 40.800 -0.115 0.000 1.181 56 D HN 0.526 nan 8.370 nan 0.000 0.448 57 A N 2.679 125.225 122.820 -0.456 0.000 2.375 57 A HA 0.463 4.784 4.320 0.001 0.000 0.295 57 A C 0.314 177.438 177.584 -0.767 0.000 1.066 57 A CA -0.746 50.759 52.037 -0.888 0.000 0.722 57 A CB 0.746 18.896 19.000 -1.416 0.000 1.206 57 A HN 0.476 nan 8.150 nan 0.000 0.435 58 N N 1.980 120.297 118.700 -0.637 0.000 2.740 58 N HA -0.196 4.544 4.740 0.001 0.000 0.248 58 N C 0.076 175.440 175.510 -0.244 0.000 1.062 58 N CA 1.660 54.468 53.050 -0.404 0.000 0.704 58 N CB -1.403 36.829 38.487 -0.425 0.000 0.968 58 N HN 0.929 nan 8.380 nan 0.000 0.547 59 E N -2.486 117.584 120.200 -0.216 0.000 2.868 59 E HA -0.237 4.113 4.350 0.001 0.000 0.278 59 E C -0.738 175.803 176.600 -0.098 0.000 1.009 59 E CA 1.030 57.352 56.400 -0.130 0.000 0.856 59 E CB -1.686 27.961 29.700 -0.088 0.000 1.428 59 E HN 0.485 nan 8.360 nan 0.000 0.423 60 S N -0.544 115.080 115.700 -0.126 0.000 2.564 60 S HA 0.434 4.905 4.470 0.001 0.000 0.274 60 S C -0.809 173.760 174.600 -0.052 0.000 1.124 60 S CA -0.931 57.234 58.200 -0.057 0.000 0.869 60 S CB 1.512 64.701 63.200 -0.019 0.000 1.105 60 S HN 0.174 nan 8.310 nan 0.000 0.472 61 K N 1.732 122.143 120.400 0.018 0.000 2.401 61 K HA 0.554 4.875 4.320 0.001 0.000 0.278 61 K C -0.326 176.343 176.600 0.115 0.000 1.018 61 K CA 0.034 56.354 56.287 0.055 0.000 0.981 61 K CB 0.820 33.384 32.500 0.107 0.000 0.933 61 K HN 0.596 nan 8.250 nan 0.000 0.477 62 A N 3.491 126.329 122.820 0.029 0.000 2.475 62 A HA 0.452 4.772 4.320 0.001 0.000 0.301 62 A C -0.887 176.498 177.584 -0.332 0.000 1.059 62 A CA -0.845 51.160 52.037 -0.053 0.000 0.710 62 A CB 0.892 19.880 19.000 -0.020 0.000 1.288 62 A HN 0.812 nan 8.150 nan 0.000 0.408 63 I N 1.225 121.232 120.570 -0.938 0.000 2.575 63 I HA 0.474 4.644 4.170 0.001 0.000 0.285 63 I C 0.276 176.191 176.117 -0.337 0.000 1.085 63 I CA 0.523 61.370 61.300 -0.754 0.000 1.403 63 I CB 1.048 38.327 38.000 -1.203 0.000 1.409 63 I HN 0.636 nan 8.210 nan 0.000 0.557 64 S N 5.971 121.549 115.700 -0.203 0.000 2.556 64 S HA 0.744 5.214 4.470 0.001 0.000 0.271 64 S C -1.768 172.809 174.600 -0.038 0.000 1.135 64 S CA -0.609 57.384 58.200 -0.345 0.000 0.858 64 S CB 1.143 64.062 63.200 -0.468 0.000 1.114 64 S HN 0.700 nan 8.310 nan 0.000 0.468 65 W N 1.518 122.680 121.300 -0.230 0.000 3.074 65 W HA 0.758 5.418 4.660 0.000 0.000 0.332 65 W C -1.508 174.969 176.519 -0.071 0.000 1.253 65 W CA -0.807 56.507 57.345 -0.053 0.000 1.180 65 W CB 0.270 29.851 29.460 0.203 0.000 1.445 65 W HN 0.545 nan 8.180 nan 0.000 0.573 66 E N 1.195 121.499 120.200 0.173 0.000 2.191 66 E HA 0.572 4.922 4.350 0.001 0.000 0.274 66 E C -1.490 175.232 176.600 0.203 0.000 0.948 66 E CA -1.297 55.148 56.400 0.074 0.000 0.802 66 E CB 2.807 32.525 29.700 0.030 0.000 1.137 66 E HN 0.400 nan 8.360 nan 0.000 0.397 67 V N 2.876 122.869 119.914 0.131 0.000 2.711 67 V HA 0.325 4.446 4.120 0.001 0.000 0.304 67 V C -1.553 174.512 176.094 -0.048 0.000 1.097 67 V CA -0.619 61.697 62.300 0.026 0.000 0.906 67 V CB 1.749 33.547 31.823 -0.042 0.000 1.015 67 V HN 0.610 nan 8.190 nan 0.000 0.427 68 K N 6.275 126.620 120.400 -0.092 0.000 2.464 68 K HA 0.463 4.783 4.320 0.001 0.000 0.252 68 K C -1.434 175.163 176.600 -0.004 0.000 1.000 68 K CA -0.544 55.717 56.287 -0.042 0.000 0.951 68 K CB 0.765 33.252 32.500 -0.022 0.000 1.183 68 K HN 0.706 nan 8.250 nan 0.000 0.445 69 Y N 3.099 123.486 120.300 0.144 0.000 2.457 69 Y HA 0.116 4.667 4.550 0.001 0.000 0.341 69 Y C -1.625 174.316 175.900 0.069 0.000 1.240 69 Y CA -1.583 56.584 58.100 0.111 0.000 1.437 69 Y CB -0.072 38.475 38.460 0.145 0.000 1.328 69 Y HN 0.558 nan 8.280 nan 0.000 0.588 70 P HA 0.044 nan 4.420 nan 0.000 0.269 70 P C -0.070 177.299 177.300 0.116 0.000 1.209 70 P CA -0.001 63.178 63.100 0.130 0.000 0.776 70 P CB 0.717 32.475 31.700 0.097 0.000 0.876 71 E N 0.149 120.396 120.200 0.079 0.000 2.204 71 E HA -0.025 4.326 4.350 0.001 0.000 0.194 71 E C 0.058 176.687 176.600 0.048 0.000 0.989 71 E CA 0.710 57.146 56.400 0.061 0.000 0.824 71 E CB 0.060 29.787 29.700 0.045 0.000 0.756 71 E HN 0.196 nan 8.360 nan 0.000 0.477 72 V N 3.308 123.248 119.914 0.043 0.000 2.348 72 V HA 0.078 4.198 4.120 0.001 0.000 0.270 72 V C 0.012 176.127 176.094 0.036 0.000 1.037 72 V CA -0.497 61.822 62.300 0.033 0.000 0.872 72 V CB 0.928 32.767 31.823 0.026 0.000 1.002 72 V HN 0.033 nan 8.190 nan 0.000 0.464 73 K N 5.576 125.994 120.400 0.029 0.000 2.297 73 K HA 0.437 4.757 4.320 0.001 0.000 0.286 73 K C -2.171 174.443 176.600 0.024 0.000 1.053 73 K CA -1.806 54.497 56.287 0.027 0.000 0.940 73 K CB 0.904 33.411 32.500 0.013 0.000 1.019 73 K HN 0.390 nan 8.250 nan 0.000 0.475 74 P HA 0.023 nan 4.420 nan 0.000 0.269 74 P C 0.977 178.287 177.300 0.016 0.000 1.217 74 P CA -0.360 62.755 63.100 0.024 0.000 0.783 74 P CB 0.624 32.345 31.700 0.035 0.000 0.898 75 V N -0.206 119.712 119.914 0.007 0.000 2.453 75 V HA -0.094 4.027 4.120 0.001 0.000 0.247 75 V C 0.945 177.035 176.094 -0.006 0.000 1.048 75 V CA 1.461 63.760 62.300 -0.002 0.000 1.049 75 V CB -0.706 31.112 31.823 -0.008 0.000 0.672 75 V HN 0.649 nan 8.190 nan 0.000 0.457 76 D N 0.747 121.146 120.400 -0.002 0.000 2.339 76 D HA 0.121 4.762 4.640 0.001 0.000 0.256 76 D C 1.241 177.562 176.300 0.036 0.000 1.214 76 D CA 0.600 54.596 54.000 -0.007 0.000 0.877 76 D CB 1.641 42.437 40.800 -0.006 0.000 1.111 76 D HN 0.201 nan 8.370 nan 0.000 0.478 77 G N 2.972 111.787 108.800 0.025 0.000 2.776 77 G HA2 -0.192 3.768 3.960 0.001 0.000 0.209 77 G HA3 -0.192 3.768 3.960 0.001 0.000 0.209 77 G C 0.694 175.788 174.900 0.323 0.000 1.145 77 G CA 0.002 45.166 45.100 0.107 0.000 0.791 77 G HN 0.546 nan 8.290 nan 0.000 0.530 78 W N -0.091 121.203 121.300 -0.010 0.000 3.177 78 W HA 0.507 5.167 4.660 0.001 0.000 0.309 78 W C 2.211 178.728 176.519 -0.004 0.000 1.224 78 W CA -0.869 56.477 57.345 0.001 0.000 1.718 78 W CB -0.440 29.022 29.460 0.003 0.000 1.078 78 W HN 0.215 nan 8.180 nan 0.000 0.618 79 A N 0.728 123.665 122.820 0.196 0.000 1.917 79 A HA -0.239 4.082 4.320 0.001 0.000 0.219 79 A C 2.069 179.698 177.584 0.075 0.000 1.182 79 A CA 2.727 54.825 52.037 0.103 0.000 0.633 79 A CB -0.919 18.120 19.000 0.064 0.000 0.819 79 A HN 0.170 nan 8.150 nan 0.000 0.448 80 S N -1.207 114.559 115.700 0.109 0.000 2.556 80 S HA 0.585 5.055 4.470 0.001 0.000 0.216 80 S C 0.697 175.396 174.600 0.166 0.000 0.970 80 S CA 0.279 58.559 58.200 0.133 0.000 0.912 80 S CB -0.393 62.944 63.200 0.229 0.000 0.790 80 S HN 0.866 nan 8.310 nan 0.000 0.504 81 A N 2.799 125.684 122.820 0.109 0.000 2.363 81 A HA 0.629 4.949 4.320 0.001 0.000 0.270 81 A C -2.700 174.817 177.584 -0.111 0.000 1.121 81 A CA -1.839 50.246 52.037 0.081 0.000 0.800 81 A CB -0.189 18.760 19.000 -0.086 0.000 1.052 81 A HN 0.243 nan 8.150 nan 0.000 0.493 82 P HA 0.102 nan 4.420 nan 0.000 0.261 82 P C -0.451 176.743 177.300 -0.176 0.000 1.183 82 P CA 0.516 63.433 63.100 -0.304 0.000 0.761 82 P CB 0.232 31.842 31.700 -0.150 0.000 0.785 83 R N 4.604 125.043 120.500 -0.101 0.000 2.407 83 R HA 0.502 4.842 4.340 0.001 0.000 0.298 83 R C -1.120 175.267 176.300 0.145 0.000 1.166 83 R CA -0.564 55.494 56.100 -0.070 0.000 1.006 83 R CB 0.301 30.531 30.300 -0.118 0.000 1.145 83 R HN 0.455 nan 8.270 nan 0.000 0.538 84 I N 5.796 126.385 120.570 0.031 0.000 2.525 84 I HA 0.487 4.657 4.170 0.001 0.000 0.301 84 I C -0.801 175.422 176.117 0.176 0.000 0.992 84 I CA -1.227 60.078 61.300 0.008 0.000 1.162 84 I CB 1.502 39.287 38.000 -0.358 0.000 1.332 84 I HN 0.762 nan 8.210 nan 0.000 0.458 85 M N 6.863 126.576 119.600 0.188 0.000 2.433 85 M HA 0.452 4.932 4.480 0.001 0.000 0.290 85 M C -2.045 174.071 176.300 -0.307 0.000 1.173 85 M CA -0.829 54.483 55.300 0.021 0.000 0.905 85 M CB 2.081 34.683 32.600 0.004 0.000 1.692 85 M HN 0.422 nan 8.290 nan 0.000 0.462 86 L N 2.929 123.658 121.223 -0.824 0.000 2.287 86 L HA 0.762 5.102 4.340 0.001 0.000 0.280 86 L C -0.115 176.471 176.870 -0.473 0.000 1.055 86 L CA 0.343 54.537 54.840 -1.077 0.000 0.863 86 L CB 0.766 41.747 42.059 -1.796 0.000 1.245 86 L HN 0.913 nan 8.230 nan 0.000 0.432 87 G N 2.843 111.468 108.800 -0.292 0.000 2.395 87 G HA2 0.268 4.229 3.960 0.001 0.000 0.283 87 G HA3 0.268 4.229 3.960 0.001 0.000 0.283 87 G C 0.143 174.980 174.900 -0.105 0.000 1.178 87 G CA -0.398 44.621 45.100 -0.136 0.000 0.837 87 G HN 0.874 nan 8.290 nan 0.000 0.518 88 N N -0.262 118.412 118.700 -0.043 0.000 2.735 88 N HA -0.228 4.513 4.740 0.001 0.000 0.248 88 N C 1.041 176.531 175.510 -0.032 0.000 1.083 88 N CA 0.543 53.583 53.050 -0.016 0.000 0.703 88 N CB -0.776 37.706 38.487 -0.009 0.000 1.005 88 N HN 0.350 nan 8.380 nan 0.000 0.550 89 V N 0.357 120.241 119.914 -0.050 0.000 2.453 89 V HA -0.092 4.029 4.120 0.001 0.000 0.247 89 V C 0.669 176.767 176.094 0.006 0.000 1.048 89 V CA 2.293 64.573 62.300 -0.033 0.000 1.049 89 V CB -0.477 31.313 31.823 -0.055 0.000 0.672 89 V HN 0.673 nan 8.190 nan 0.000 0.457 90 N N 0.371 119.083 118.700 0.019 0.000 2.696 90 N HA -0.161 4.579 4.740 0.001 0.000 0.256 90 N C 0.077 175.592 175.510 0.008 0.000 1.031 90 N CA 0.685 53.744 53.050 0.016 0.000 0.730 90 N CB -1.072 37.421 38.487 0.010 0.000 0.894 90 N HN 0.623 nan 8.380 nan 0.000 0.544 91 T N -0.864 113.705 114.554 0.025 0.000 2.922 91 T HA 0.756 5.106 4.350 0.001 0.000 0.281 91 T C 0.158 174.805 174.700 -0.089 0.000 1.005 91 T CA 0.268 62.369 62.100 0.002 0.000 0.982 91 T CB 1.320 70.257 68.868 0.114 0.000 1.158 91 T HN 0.297 nan 8.240 nan 0.000 0.566 92 T N -1.277 113.155 114.554 -0.203 0.000 2.883 92 T HA 0.439 4.790 4.350 0.001 0.000 0.296 92 T C 0.916 175.255 174.700 -0.600 0.000 1.117 92 T CA -0.967 60.945 62.100 -0.313 0.000 1.006 92 T CB 1.629 70.363 68.868 -0.224 0.000 1.191 92 T HN 0.726 nan 8.240 nan 0.000 0.508 93 R N 0.788 120.911 120.500 -0.628 0.000 2.193 93 R HA 0.400 4.740 4.340 0.001 0.000 0.213 93 R C 1.493 177.515 176.300 -0.463 0.000 1.055 93 R CA 0.648 56.254 56.100 -0.823 0.000 0.995 93 R CB -1.196 28.827 30.300 -0.461 0.000 0.893 93 R HN 1.160 nan 8.270 nan 0.000 0.459 94 G N 1.775 110.394 108.800 -0.302 0.000 2.583 94 G HA2 -0.436 3.524 3.960 0.001 0.000 0.292 94 G HA3 -0.436 3.524 3.960 0.001 0.000 0.292 94 G C 0.030 174.851 174.900 -0.132 0.000 1.203 94 G CA 0.612 45.603 45.100 -0.183 0.000 0.987 94 G HN 0.520 nan 8.290 nan 0.000 0.554 95 N N 1.547 120.196 118.700 -0.086 0.000 2.461 95 N HA 0.088 4.828 4.740 0.001 0.000 0.188 95 N C 0.335 175.831 175.510 -0.022 0.000 1.134 95 N CA 0.295 53.316 53.050 -0.048 0.000 0.878 95 N CB -0.048 38.425 38.487 -0.023 0.000 0.972 95 N HN 0.510 nan 8.380 nan 0.000 0.456 96 N N 0.987 119.670 118.700 -0.028 0.000 2.475 96 N HA 0.001 4.742 4.740 0.001 0.000 0.267 96 N C 0.810 176.352 175.510 0.054 0.000 1.169 96 N CA -0.016 53.073 53.050 0.065 0.000 0.947 96 N CB 1.071 39.644 38.487 0.143 0.000 1.061 96 N HN 0.110 nan 8.380 nan 0.000 0.466 97 K N 2.006 122.442 120.400 0.060 0.000 2.305 97 K HA 0.027 4.347 4.320 0.001 0.000 0.199 97 K C -0.558 175.897 176.600 -0.241 0.000 1.047 97 K CA 0.857 57.074 56.287 -0.118 0.000 0.976 97 K CB 0.274 32.667 32.500 -0.178 0.000 0.765 97 K HN 0.512 nan 8.250 nan 0.000 0.474 98 Y N -0.217 120.192 120.300 0.182 0.000 2.536 98 Y HA 0.375 4.925 4.550 0.001 0.000 0.347 98 Y C -0.724 175.350 175.900 0.289 0.000 1.000 98 Y CA -1.147 57.078 58.100 0.208 0.000 1.051 98 Y CB 1.699 40.234 38.460 0.125 0.000 1.259 98 Y HN -0.175 nan 8.280 nan 0.000 0.468 99 L N 1.696 123.187 121.223 0.446 0.000 2.317 99 L HA 0.777 5.117 4.340 0.001 0.000 0.281 99 L C -0.418 176.617 176.870 0.274 0.000 1.024 99 L CA -0.004 54.977 54.840 0.237 0.000 0.810 99 L CB 1.590 43.742 42.059 0.155 0.000 1.240 99 L HN 0.747 nan 8.230 nan 0.000 0.427 100 T N 3.457 118.112 114.554 0.169 0.000 2.896 100 T HA 0.795 5.145 4.350 0.001 0.000 0.297 100 T C -1.396 173.389 174.700 0.142 0.000 1.108 100 T CA -0.365 61.755 62.100 0.033 0.000 1.004 100 T CB 1.059 69.916 68.868 -0.018 0.000 1.159 100 T HN 0.468 nan 8.240 nan 0.000 0.499 101 F N -0.277 119.739 119.950 0.110 0.000 2.719 101 F HA 0.602 5.130 4.527 0.001 0.000 0.309 101 F C -1.063 174.817 175.800 0.135 0.000 1.138 101 F CA -1.296 56.773 58.000 0.114 0.000 0.943 101 F CB 0.641 39.704 39.000 0.104 0.000 1.304 101 F HN 0.268 nan 8.300 nan 0.000 0.445 102 D N 1.622 122.251 120.400 0.382 0.000 2.308 102 D HA 0.299 4.939 4.640 0.001 0.000 0.251 102 D C -1.445 175.078 176.300 0.373 0.000 1.127 102 D CA 0.398 54.550 54.000 0.253 0.000 0.876 102 D CB 1.883 42.780 40.800 0.163 0.000 1.176 102 D HN 0.490 nan 8.370 nan 0.000 0.446 103 F N 3.088 123.078 119.950 0.068 0.000 2.518 103 F HA 0.374 4.902 4.527 0.001 0.000 0.323 103 F C -1.681 174.129 175.800 0.016 0.000 1.129 103 F CA -0.802 57.305 58.000 0.179 0.000 0.920 103 F CB 0.940 40.156 39.000 0.358 0.000 1.160 103 F HN 0.172 nan 8.300 nan 0.000 0.440 104 Y N 5.730 125.803 120.300 -0.378 0.000 2.446 104 Y HA 0.675 5.225 4.550 0.001 0.000 0.345 104 Y C -0.876 174.803 175.900 -0.369 0.000 0.984 104 Y CA -1.024 56.925 58.100 -0.252 0.000 1.058 104 Y CB 1.965 40.255 38.460 -0.285 0.000 1.220 104 Y HN 0.420 nan 8.280 nan 0.000 0.455 105 L N 3.078 124.358 121.223 0.094 0.000 2.346 105 L HA 0.551 4.892 4.340 0.001 0.000 0.276 105 L C -0.440 176.641 176.870 0.351 0.000 1.006 105 L CA -0.912 54.049 54.840 0.202 0.000 0.817 105 L CB 2.014 44.275 42.059 0.337 0.000 1.272 105 L HN 0.527 nan 8.230 nan 0.000 0.421 106 K N 4.464 125.078 120.400 0.357 0.000 2.540 106 K HA 0.402 4.722 4.320 0.001 0.000 0.218 106 K C -2.587 174.135 176.600 0.202 0.000 1.017 106 K CA -1.597 54.839 56.287 0.249 0.000 1.029 106 K CB 1.202 33.831 32.500 0.215 0.000 1.348 106 K HN 0.176 nan 8.250 nan 0.000 0.508 107 P HA 0.069 nan 4.420 nan 0.000 0.275 107 P C 0.411 177.665 177.300 -0.078 0.000 1.228 107 P CA -0.277 62.800 63.100 -0.039 0.000 0.786 107 P CB 1.357 33.093 31.700 0.060 0.000 0.927 108 T N -1.865 112.566 114.554 -0.204 0.000 3.037 108 T HA 0.105 4.455 4.350 0.001 0.000 0.251 108 T C 0.536 175.163 174.700 -0.122 0.000 1.079 108 T CA 0.468 62.495 62.100 -0.123 0.000 1.067 108 T CB 0.044 68.843 68.868 -0.115 0.000 0.948 108 T HN 0.330 nan 8.240 nan 0.000 0.496 109 Q N 0.348 120.025 119.800 -0.204 0.000 2.281 109 Q HA 0.638 4.978 4.340 0.001 0.000 0.263 109 Q C -2.109 173.804 176.000 -0.146 0.000 0.989 109 Q CA -0.452 55.272 55.803 -0.132 0.000 0.852 109 Q CB 2.406 31.072 28.738 -0.121 0.000 1.337 109 Q HN 0.441 nan 8.270 nan 0.000 0.418 110 A N 1.604 124.418 122.820 -0.010 0.000 2.522 110 A HA 0.483 4.804 4.320 0.001 0.000 0.290 110 A C -0.196 177.433 177.584 0.075 0.000 1.047 110 A CA 0.226 52.316 52.037 0.087 0.000 0.935 110 A CB 0.372 19.485 19.000 0.187 0.000 1.451 110 A HN 0.716 nan 8.150 nan 0.000 0.398 111 S N 1.144 116.889 115.700 0.074 0.000 2.615 111 S HA 0.333 4.803 4.470 0.001 0.000 0.277 111 S C 0.177 174.806 174.600 0.049 0.000 1.068 111 S CA 0.514 58.745 58.200 0.052 0.000 1.315 111 S CB -0.135 63.088 63.200 0.039 0.000 1.193 111 S HN 1.325 nan 8.310 nan 0.000 0.656 112 K N 0.123 120.559 120.400 0.060 0.000 2.555 112 K HA 0.658 4.978 4.320 0.001 0.000 0.279 112 K C 0.505 177.136 176.600 0.052 0.000 0.986 112 K CA -0.464 55.851 56.287 0.047 0.000 0.880 112 K CB 0.895 33.418 32.500 0.038 0.000 1.474 112 K HN 0.767 nan 8.250 nan 0.000 0.433 113 G N 0.765 109.585 108.800 0.033 0.000 2.601 113 G HA2 -0.149 3.811 3.960 0.001 0.000 0.252 113 G HA3 -0.149 3.811 3.960 0.001 0.000 0.252 113 G C -0.525 174.388 174.900 0.022 0.000 1.294 113 G CA 0.084 45.197 45.100 0.022 0.000 0.912 113 G HN 1.682 nan 8.290 nan 0.000 0.574 114 S N -1.828 113.874 115.700 0.004 0.000 2.625 114 S HA 0.742 5.212 4.470 0.001 0.000 0.271 114 S C -0.847 173.732 174.600 -0.035 0.000 1.161 114 S CA -0.734 57.462 58.200 -0.008 0.000 0.820 114 S CB 1.874 65.064 63.200 -0.017 0.000 1.137 114 S HN 1.194 nan 8.310 nan 0.000 0.470 115 L N 1.245 122.438 121.223 -0.051 0.000 2.317 115 L HA 0.652 4.993 4.340 0.001 0.000 0.281 115 L C -0.413 176.411 176.870 -0.076 0.000 1.024 115 L CA -0.491 54.303 54.840 -0.076 0.000 0.810 115 L CB 1.974 43.985 42.059 -0.079 0.000 1.240 115 L HN 0.750 nan 8.230 nan 0.000 0.427 116 T N 3.903 118.428 114.554 -0.049 0.000 2.786 116 T HA 0.574 4.925 4.350 0.001 0.000 0.283 116 T C -0.177 174.517 174.700 -0.011 0.000 0.992 116 T CA -0.289 61.804 62.100 -0.011 0.000 0.954 116 T CB 1.109 70.011 68.868 0.058 0.000 0.934 116 T HN 0.272 nan 8.240 nan 0.000 0.440 117 I N 2.707 123.265 120.570 -0.021 0.000 2.339 117 I HA 0.407 4.578 4.170 0.001 0.000 0.290 117 I C 0.323 176.531 176.117 0.152 0.000 0.994 117 I CA -0.465 60.826 61.300 -0.015 0.000 1.191 117 I CB 1.457 39.400 38.000 -0.095 0.000 1.343 117 I HN 0.496 nan 8.210 nan 0.000 0.458 118 S N 6.210 121.953 115.700 0.071 0.000 2.578 118 S HA 0.699 5.169 4.470 0.001 0.000 0.301 118 S C -0.803 173.691 174.600 -0.177 0.000 1.091 118 S CA -0.575 57.679 58.200 0.090 0.000 1.032 118 S CB 2.284 65.633 63.200 0.249 0.000 1.064 118 S HN 0.420 nan 8.310 nan 0.000 0.508 119 L N 2.198 123.180 121.223 -0.402 0.000 2.362 119 L HA 0.907 5.247 4.340 0.001 0.000 0.275 119 L C -0.573 175.972 176.870 -0.541 0.000 0.998 119 L CA -0.071 54.375 54.840 -0.658 0.000 0.820 119 L CB 1.130 42.439 42.059 -1.250 0.000 1.270 119 L HN 0.806 nan 8.230 nan 0.000 0.415 120 A N 3.431 125.835 122.820 -0.694 0.000 2.569 120 A HA 0.908 5.228 4.320 0.001 0.000 0.290 120 A C -1.694 175.239 177.584 -1.085 0.000 1.136 120 A CA -0.452 51.072 52.037 -0.856 0.000 0.710 120 A CB 1.091 19.443 19.000 -1.080 0.000 1.303 120 A HN 0.550 nan 8.150 nan 0.000 0.413 121 F N -1.125 118.510 119.950 -0.525 0.000 2.650 121 F HA 0.708 5.235 4.527 0.001 0.000 0.320 121 F C 0.473 176.118 175.800 -0.258 0.000 1.091 121 F CA -0.301 57.532 58.000 -0.278 0.000 0.962 121 F CB 2.442 41.349 39.000 -0.154 0.000 1.363 121 F HN 0.698 nan 8.300 nan 0.000 0.482 122 A N 2.291 125.211 122.820 0.165 0.000 2.508 122 A HA 0.716 5.036 4.320 0.001 0.000 0.336 122 A C -2.925 174.729 177.584 0.117 0.000 1.360 122 A CA -1.574 50.596 52.037 0.221 0.000 0.841 122 A CB -0.205 18.995 19.000 0.334 0.000 1.136 122 A HN 0.290 nan 8.150 nan 0.000 0.489 123 P HA 0.355 nan 4.420 nan 0.000 0.297 123 P C -2.332 174.712 177.300 -0.427 0.000 1.331 123 P CA -1.726 61.288 63.100 -0.144 0.000 0.803 123 P CB 1.553 33.179 31.700 -0.124 0.000 0.929 124 P HA -0.172 nan 4.420 nan 0.000 0.223 124 P C 1.204 178.134 177.300 -0.617 0.000 1.144 124 P CA 1.487 63.918 63.100 -1.115 0.000 0.783 124 P CB -0.142 31.271 31.700 -0.479 0.000 0.771 125 S N -1.630 113.872 115.700 -0.330 0.000 2.496 125 S HA 0.046 4.516 4.470 0.001 0.000 0.224 125 S C 1.097 175.608 174.600 -0.148 0.000 0.996 125 S CA 0.505 58.592 58.200 -0.188 0.000 0.927 125 S CB -0.758 62.365 63.200 -0.129 0.000 0.774 125 S HN 0.111 nan 8.310 nan 0.000 0.524 126 L N 1.264 122.387 121.223 -0.167 0.000 3.186 126 L HA 0.493 4.834 4.340 0.001 0.000 0.292 126 L C 1.155 178.018 176.870 -0.012 0.000 1.303 126 L CA -0.059 54.742 54.840 -0.065 0.000 0.940 126 L CB 0.297 42.330 42.059 -0.044 0.000 1.358 126 L HN 0.445 nan 8.230 nan 0.000 0.581 127 G N -0.522 108.252 108.800 -0.043 0.000 2.143 127 G HA2 -0.356 3.605 3.960 0.001 0.000 0.248 127 G HA3 -0.356 3.605 3.960 0.001 0.000 0.248 127 G C 0.463 175.566 174.900 0.338 0.000 0.991 127 G CA 0.176 45.369 45.100 0.155 0.000 0.689 127 G HN 0.421 nan 8.290 nan 0.000 0.522 128 F N -3.249 116.792 119.950 0.151 0.000 3.034 128 F HA -0.109 4.418 4.527 0.001 0.000 0.286 128 F C 0.687 176.702 175.800 0.357 0.000 0.804 128 F CA 1.680 59.797 58.000 0.195 0.000 1.161 128 F CB -1.454 37.642 39.000 0.160 0.000 1.317 128 F HN 0.667 nan 8.300 nan 0.000 0.453 129 W N 0.664 122.060 121.300 0.160 0.000 3.624 129 W HA 0.672 5.333 4.660 0.000 0.000 0.312 129 W C -1.678 174.919 176.519 0.130 0.000 1.203 129 W CA -0.627 56.810 57.345 0.153 0.000 1.225 129 W CB 2.025 31.567 29.460 0.137 0.000 1.321 129 W HN 0.046 nan 8.180 nan 0.000 0.506 130 A N 4.277 126.878 122.820 -0.364 0.000 2.437 130 A HA 0.517 4.837 4.320 0.001 0.000 0.293 130 A C -1.729 175.650 177.584 -0.343 0.000 1.038 130 A CA -0.525 51.408 52.037 -0.174 0.000 0.708 130 A CB 2.238 21.232 19.000 -0.010 0.000 1.251 130 A HN 0.550 nan 8.150 nan 0.000 0.409 131 Q N 1.942 121.639 119.800 -0.171 0.000 2.340 131 Q HA 0.684 5.024 4.340 0.001 0.000 0.268 131 Q C -0.161 175.862 176.000 0.040 0.000 1.031 131 Q CA -0.673 55.058 55.803 -0.121 0.000 0.804 131 Q CB 1.883 30.683 28.738 0.104 0.000 1.286 131 Q HN 1.314 nan 8.270 nan 0.000 0.448 132 A N 2.952 125.795 122.820 0.038 0.000 2.520 132 A HA 0.099 4.420 4.320 0.001 0.000 0.245 132 A C 0.839 178.519 177.584 0.160 0.000 1.072 132 A CA 0.231 52.347 52.037 0.132 0.000 0.761 132 A CB 0.331 19.415 19.000 0.140 0.000 1.004 132 A HN 0.976 nan 8.150 nan 0.000 0.499 133 T N 2.489 117.136 114.554 0.154 0.000 2.867 133 T HA -0.042 4.309 4.350 0.001 0.000 0.268 133 T C 1.438 176.233 174.700 0.160 0.000 1.057 133 T CA 1.579 63.760 62.100 0.136 0.000 1.136 133 T CB -0.139 68.790 68.868 0.101 0.000 0.874 133 T HN 0.911 nan 8.240 nan 0.000 0.466 134 G N 3.015 111.940 108.800 0.208 0.000 3.316 134 G HA2 0.167 4.128 3.960 0.001 0.000 0.255 134 G HA3 0.167 4.128 3.960 0.001 0.000 0.255 134 G C -0.534 174.501 174.900 0.226 0.000 0.880 134 G CA -0.492 44.716 45.100 0.179 0.000 1.956 134 G HN 0.257 nan 8.290 nan 0.000 0.634 135 D N 0.127 120.656 120.400 0.215 0.000 2.472 135 D HA 0.070 4.710 4.640 0.001 0.000 0.237 135 D C 0.190 176.548 176.300 0.097 0.000 1.141 135 D CA 0.479 54.615 54.000 0.226 0.000 0.875 135 D CB 2.176 43.082 40.800 0.176 0.000 1.192 135 D HN 0.003 nan 8.370 nan 0.000 0.450 136 V N 3.466 123.415 119.914 0.058 0.000 2.384 136 V HA 0.179 4.299 4.120 0.001 0.000 0.287 136 V C 0.439 176.492 176.094 -0.068 0.000 1.020 136 V CA -0.835 61.422 62.300 -0.072 0.000 0.850 136 V CB 1.506 33.209 31.823 -0.200 0.000 0.987 136 V HN 0.436 nan 8.190 nan 0.000 0.436 137 N N 5.025 123.686 118.700 -0.065 0.000 2.421 137 N HA 0.505 5.245 4.740 0.001 0.000 0.285 137 N C -1.191 174.259 175.510 -0.100 0.000 1.027 137 N CA -0.468 52.544 53.050 -0.064 0.000 0.918 137 N CB 1.481 39.952 38.487 -0.027 0.000 1.152 137 N HN 0.589 nan 8.380 nan 0.000 0.485 138 I N 4.971 125.462 120.570 -0.132 0.000 2.405 138 I HA 0.292 4.462 4.170 0.001 0.000 0.280 138 I C -2.296 173.779 176.117 -0.070 0.000 1.027 138 I CA -2.097 59.102 61.300 -0.168 0.000 1.161 138 I CB 1.875 39.654 38.000 -0.367 0.000 1.300 138 I HN 0.280 nan 8.210 nan 0.000 0.463 139 P HA 0.190 nan 4.420 nan 0.000 0.276 139 P C 0.685 177.997 177.300 0.020 0.000 1.230 139 P CA -0.268 62.834 63.100 0.003 0.000 0.776 139 P CB 1.064 32.770 31.700 0.010 0.000 0.888 140 L N 1.686 122.931 121.223 0.037 0.000 2.313 140 L HA -0.099 4.241 4.340 0.001 0.000 0.214 140 L C 2.142 179.030 176.870 0.031 0.000 1.119 140 L CA 1.344 56.217 54.840 0.055 0.000 0.809 140 L CB -0.648 41.475 42.059 0.108 0.000 0.933 140 L HN 0.432 nan 8.230 nan 0.000 0.449 141 S N -0.761 114.955 115.700 0.028 0.000 2.447 141 S HA -0.156 4.315 4.470 0.001 0.000 0.233 141 S C 2.124 176.732 174.600 0.013 0.000 1.006 141 S CA 1.040 59.253 58.200 0.021 0.000 0.957 141 S CB -0.390 62.823 63.200 0.022 0.000 0.773 141 S HN 0.525 nan 8.310 nan 0.000 0.507 142 S N 1.736 117.445 115.700 0.014 0.000 2.453 142 S HA 0.121 4.591 4.470 0.001 0.000 0.231 142 S C 1.774 176.367 174.600 -0.012 0.000 1.005 142 S CA 0.502 58.713 58.200 0.018 0.000 0.949 142 S CB -0.770 62.459 63.200 0.047 0.000 0.774 142 S HN 0.548 nan 8.310 nan 0.000 0.510 143 L N 1.134 122.311 121.223 -0.077 0.000 2.093 143 L HA -0.036 4.304 4.340 0.001 0.000 0.208 143 L C 2.901 179.667 176.870 -0.173 0.000 1.085 143 L CA 1.185 55.852 54.840 -0.290 0.000 0.755 143 L CB -0.818 40.911 42.059 -0.550 0.000 0.904 143 L HN 0.341 nan 8.230 nan 0.000 0.435 144 S N -0.289 115.388 115.700 -0.038 0.000 2.407 144 S HA -0.200 4.271 4.470 0.001 0.000 0.235 144 S C 1.759 176.408 174.600 0.082 0.000 1.036 144 S CA 1.389 59.625 58.200 0.060 0.000 1.013 144 S CB -0.103 63.123 63.200 0.045 0.000 0.820 144 S HN 0.365 nan 8.310 nan 0.000 0.476 145 K N -0.359 120.073 120.400 0.052 0.000 2.374 145 K HA 0.254 4.574 4.320 0.001 0.000 0.196 145 K C 0.208 176.845 176.600 0.062 0.000 1.023 145 K CA -0.009 56.309 56.287 0.051 0.000 1.103 145 K CB 0.172 32.690 32.500 0.031 0.000 0.848 145 K HN 0.365 nan 8.250 nan 0.000 0.528 146 M N 1.355 121.013 119.600 0.097 0.000 2.249 146 M HA 0.120 4.601 4.480 0.001 0.000 0.351 146 M C -0.047 176.363 176.300 0.183 0.000 1.180 146 M CA -0.093 55.280 55.300 0.122 0.000 1.127 146 M CB 1.034 33.723 32.600 0.149 0.000 1.546 146 M HN -0.232 nan 8.290 nan 0.000 0.461 147 K N 3.512 123.962 120.400 0.083 0.000 2.322 147 K HA 0.194 4.515 4.320 0.001 0.000 0.283 147 K C -0.516 176.079 176.600 -0.009 0.000 1.042 147 K CA -0.037 56.270 56.287 0.034 0.000 0.958 147 K CB 0.786 33.285 32.500 -0.001 0.000 0.984 147 K HN 0.568 nan 8.250 nan 0.000 0.473 148 K N 1.418 121.752 120.400 -0.111 0.000 2.168 148 K HA 0.053 4.373 4.320 0.001 0.000 0.258 148 K C 0.670 177.186 176.600 -0.141 0.000 1.010 148 K CA -0.261 55.874 56.287 -0.253 0.000 0.929 148 K CB 0.599 32.868 32.500 -0.385 0.000 0.998 148 K HN 0.667 nan 8.250 nan 0.000 0.479 149 T N -1.907 112.568 114.554 -0.131 0.000 2.734 149 T HA -0.074 4.276 4.350 0.001 0.000 0.314 149 T C 1.646 176.278 174.700 -0.114 0.000 1.057 149 T CA 0.136 62.183 62.100 -0.088 0.000 1.047 149 T CB 0.517 69.328 68.868 -0.095 0.000 0.991 149 T HN 0.748 nan 8.240 nan 0.000 0.540 150 T N -1.269 113.228 114.554 -0.094 0.000 2.833 150 T HA -0.136 4.215 4.350 0.001 0.000 0.269 150 T C 1.270 175.904 174.700 -0.110 0.000 1.054 150 T CA 1.211 63.257 62.100 -0.089 0.000 1.135 150 T CB -0.627 68.198 68.868 -0.070 0.000 0.869 150 T HN 0.832 nan 8.240 nan 0.000 0.466 151 D N 1.465 121.779 120.400 -0.143 0.000 2.324 151 D HA 0.190 4.831 4.640 0.001 0.000 0.235 151 D C 1.410 177.604 176.300 -0.177 0.000 1.095 151 D CA 0.433 54.336 54.000 -0.161 0.000 0.871 151 D CB -0.918 39.764 40.800 -0.198 0.000 0.906 151 D HN 0.669 nan 8.370 nan 0.000 0.522 152 G N 0.331 109.022 108.800 -0.182 0.000 2.182 152 G HA2 -0.230 3.730 3.960 0.001 0.000 0.248 152 G HA3 -0.230 3.730 3.960 0.001 0.000 0.248 152 G C -0.153 174.585 174.900 -0.270 0.000 1.042 152 G CA 0.199 45.175 45.100 -0.206 0.000 0.775 152 G HN 0.407 nan 8.290 nan 0.000 0.501 153 L N -1.039 120.015 121.223 -0.283 0.000 2.322 153 L HA 0.643 4.983 4.340 0.001 0.000 0.269 153 L C 0.185 176.888 176.870 -0.279 0.000 1.012 153 L CA -1.534 53.164 54.840 -0.236 0.000 0.815 153 L CB 1.280 43.208 42.059 -0.218 0.000 1.295 153 L HN 0.097 nan 8.230 nan 0.000 0.438 154 Y N -0.034 120.314 120.300 0.080 0.000 2.350 154 Y HA 0.239 4.790 4.550 0.001 0.000 0.340 154 Y C 0.102 176.001 175.900 -0.002 0.000 1.006 154 Y CA -0.172 57.940 58.100 0.020 0.000 1.166 154 Y CB 0.589 39.107 38.460 0.097 0.000 1.168 154 Y HN 0.441 nan 8.280 nan 0.000 0.502 155 H N 4.444 123.411 119.070 -0.172 0.000 2.504 155 H HA 0.415 4.972 4.556 0.001 0.000 0.322 155 H C -1.521 173.457 175.328 -0.582 0.000 1.055 155 H CA -0.826 55.017 56.048 -0.343 0.000 1.231 155 H CB 0.573 30.237 29.762 -0.163 0.000 1.417 155 H HN 0.544 nan 8.280 nan 0.000 0.472 156 F N 2.619 122.609 119.950 0.066 0.000 2.508 156 F HA 0.213 4.740 4.527 0.001 0.000 0.325 156 F C 0.010 175.787 175.800 -0.038 0.000 1.090 156 F CA -0.733 57.268 58.000 0.001 0.000 0.945 156 F CB 2.041 41.128 39.000 0.146 0.000 1.156 156 F HN 0.502 nan 8.300 nan 0.000 0.463 157 Q N 3.252 123.052 119.800 0.001 0.000 2.368 157 Q HA 0.544 4.884 4.340 0.001 0.000 0.263 157 Q C -1.708 174.197 176.000 -0.158 0.000 1.009 157 Q CA -0.522 55.238 55.803 -0.071 0.000 0.818 157 Q CB 1.565 30.223 28.738 -0.134 0.000 1.239 157 Q HN 0.584 nan 8.270 nan 0.000 0.464 158 V N 4.325 124.028 119.914 -0.352 0.000 2.481 158 V HA 0.457 4.577 4.120 0.001 0.000 0.286 158 V C -0.226 175.509 176.094 -0.598 0.000 1.042 158 V CA -0.461 61.514 62.300 -0.542 0.000 0.928 158 V CB 1.536 32.866 31.823 -0.820 0.000 0.986 158 V HN 0.692 nan 8.190 nan 0.000 0.462 159 K N 3.630 123.711 120.400 -0.531 0.000 2.371 159 K HA 0.647 4.967 4.320 0.001 0.000 0.251 159 K C -1.862 174.484 176.600 -0.423 0.000 0.934 159 K CA -0.719 55.364 56.287 -0.339 0.000 0.798 159 K CB 2.480 34.764 32.500 -0.361 0.000 1.204 159 K HN 0.575 nan 8.250 nan 0.000 0.427 160 Y N 0.540 120.965 120.300 0.209 0.000 2.338 160 Y HA 0.109 4.659 4.550 0.001 0.000 0.333 160 Y C -0.266 175.808 175.900 0.291 0.000 0.968 160 Y CA -1.019 57.222 58.100 0.236 0.000 1.123 160 Y CB 1.564 40.125 38.460 0.169 0.000 1.165 160 Y HN 0.525 nan 8.280 nan 0.000 0.452 161 D N 3.926 124.472 120.400 0.242 0.000 2.338 161 D HA 0.107 4.748 4.640 0.001 0.000 0.255 161 D C 0.491 176.769 176.300 -0.037 0.000 1.237 161 D CA 0.289 54.165 54.000 -0.206 0.000 0.883 161 D CB 1.002 41.735 40.800 -0.112 0.000 1.087 161 D HN 0.687 nan 8.370 nan 0.000 0.485 162 L N 2.717 123.889 121.223 -0.084 0.000 2.610 162 L HA 0.014 4.354 4.340 0.001 0.000 0.232 162 L C 1.078 177.928 176.870 -0.033 0.000 1.149 162 L CA 0.293 55.147 54.840 0.023 0.000 0.872 162 L CB 0.064 42.150 42.059 0.045 0.000 0.992 162 L HN 0.285 nan 8.230 nan 0.000 0.447 163 D N 0.452 120.806 120.400 -0.077 0.000 2.340 163 D HA 0.029 4.669 4.640 0.001 0.000 0.220 163 D C 0.455 176.745 176.300 -0.018 0.000 1.039 163 D CA 0.622 54.589 54.000 -0.055 0.000 0.866 163 D CB 0.329 41.085 40.800 -0.073 0.000 0.913 163 D HN 0.259 nan 8.370 nan 0.000 0.523 164 K N 1.311 121.717 120.400 0.010 0.000 2.473 164 K HA 0.333 4.653 4.320 0.001 0.000 0.246 164 K C -0.573 176.069 176.600 0.070 0.000 1.011 164 K CA -0.404 55.908 56.287 0.040 0.000 0.984 164 K CB 1.785 34.316 32.500 0.052 0.000 1.250 164 K HN -0.164 nan 8.250 nan 0.000 0.454 165 I N 1.616 122.220 120.570 0.057 0.000 2.689 165 I HA 0.288 4.459 4.170 0.001 0.000 0.299 165 I C 0.025 176.180 176.117 0.064 0.000 1.059 165 I CA -1.048 60.292 61.300 0.068 0.000 1.055 165 I CB 1.751 39.779 38.000 0.047 0.000 1.243 165 I HN 0.439 nan 8.210 nan 0.000 0.425 166 N N 3.624 122.372 118.700 0.081 0.000 2.424 166 N HA 0.174 4.914 4.740 0.001 0.000 0.257 166 N C -0.002 175.555 175.510 0.078 0.000 1.250 166 N CA 0.153 53.253 53.050 0.084 0.000 0.946 166 N CB 0.448 39.002 38.487 0.112 0.000 1.175 166 N HN 0.531 nan 8.380 nan 0.000 0.477 167 D N -0.799 119.642 120.400 0.069 0.000 3.068 167 D HA -0.145 4.496 4.640 0.001 0.000 0.218 167 D C 0.634 176.964 176.300 0.049 0.000 1.145 167 D CA 1.076 55.116 54.000 0.066 0.000 0.896 167 D CB -1.571 39.286 40.800 0.096 0.000 1.105 167 D HN 0.887 nan 8.370 nan 0.000 0.423 168 G N 0.193 109.016 108.800 0.038 0.000 2.187 168 G HA2 -0.396 3.565 3.960 0.001 0.000 0.261 168 G HA3 -0.396 3.565 3.960 0.001 0.000 0.261 168 G C 0.270 175.182 174.900 0.020 0.000 1.000 168 G CA 1.088 46.203 45.100 0.025 0.000 0.718 168 G HN 0.497 nan 8.290 nan 0.000 0.519 169 K N -0.459 119.957 120.400 0.027 0.000 2.185 169 K HA 0.562 4.883 4.320 0.001 0.000 0.271 169 K C -0.009 176.590 176.600 -0.003 0.000 1.013 169 K CA -0.500 55.796 56.287 0.015 0.000 0.943 169 K CB 1.926 34.443 32.500 0.027 0.000 0.998 169 K HN 0.034 nan 8.250 nan 0.000 0.468 170 V N 4.314 124.214 119.914 -0.023 0.000 2.444 170 V HA 0.229 4.350 4.120 0.001 0.000 0.294 170 V C -0.385 175.667 176.094 -0.069 0.000 1.022 170 V CA -0.843 61.434 62.300 -0.039 0.000 0.850 170 V CB 1.367 33.169 31.823 -0.037 0.000 0.992 170 V HN 0.598 nan 8.190 nan 0.000 0.426 171 L N 5.389 126.557 121.223 -0.091 0.000 2.334 171 L HA 0.319 4.659 4.340 0.001 0.000 0.286 171 L C 1.100 177.892 176.870 -0.131 0.000 1.108 171 L CA -0.124 54.629 54.840 -0.145 0.000 0.875 171 L CB 0.806 42.734 42.059 -0.219 0.000 1.246 171 L HN 0.845 nan 8.230 nan 0.000 0.439 172 T N -0.495 113.988 114.554 -0.118 0.000 2.802 172 T HA 0.235 4.586 4.350 0.001 0.000 0.305 172 T C 1.479 176.101 174.700 -0.130 0.000 1.053 172 T CA -0.014 62.023 62.100 -0.105 0.000 1.058 172 T CB 1.606 70.423 68.868 -0.086 0.000 0.988 172 T HN 0.566 nan 8.240 nan 0.000 0.539 173 A N 1.812 124.564 122.820 -0.114 0.000 1.958 173 A HA -0.160 4.161 4.320 0.001 0.000 0.221 173 A C 2.087 179.585 177.584 -0.144 0.000 1.178 173 A CA 2.171 54.131 52.037 -0.129 0.000 0.642 173 A CB -1.067 17.874 19.000 -0.097 0.000 0.816 173 A HN 0.867 nan 8.150 nan 0.000 0.453 174 N N -1.001 117.627 118.700 -0.119 0.000 2.238 174 N HA 0.094 4.834 4.740 0.001 0.000 0.222 174 N C -0.648 174.792 175.510 -0.117 0.000 1.133 174 N CA 0.058 53.040 53.050 -0.113 0.000 0.854 174 N CB -0.112 38.325 38.487 -0.084 0.000 1.041 174 N HN 0.182 nan 8.380 nan 0.000 0.510 175 T N 0.562 115.033 114.554 -0.138 0.000 2.784 175 T HA 0.085 4.436 4.350 0.001 0.000 0.291 175 T C 0.218 174.827 174.700 -0.152 0.000 0.942 175 T CA -0.084 61.931 62.100 -0.142 0.000 1.161 175 T CB 0.601 69.374 68.868 -0.159 0.000 0.885 175 T HN -0.142 nan 8.240 nan 0.000 0.534 176 V N 6.269 126.111 119.914 -0.120 0.000 2.529 176 V HA 0.123 4.243 4.120 0.001 0.000 0.292 176 V C 0.478 176.515 176.094 -0.096 0.000 1.028 176 V CA -0.045 62.196 62.300 -0.099 0.000 1.074 176 V CB 0.246 32.027 31.823 -0.070 0.000 0.958 176 V HN 0.679 nan 8.190 nan 0.000 0.481 177 L N 6.328 127.512 121.223 -0.065 0.000 2.283 177 L HA 0.472 4.812 4.340 0.001 0.000 0.281 177 L C 1.426 178.336 176.870 0.068 0.000 1.033 177 L CA -0.301 54.540 54.840 0.002 0.000 0.848 177 L CB 0.788 42.855 42.059 0.013 0.000 1.226 177 L HN 0.640 nan 8.230 nan 0.000 0.429 178 R N 1.108 121.652 120.500 0.074 0.000 2.066 178 R HA -0.041 4.300 4.340 0.001 0.000 0.232 178 R C -0.178 176.168 176.300 0.077 0.000 1.131 178 R CA 1.161 57.312 56.100 0.086 0.000 0.955 178 R CB 0.405 30.791 30.300 0.144 0.000 0.851 178 R HN 0.593 nan 8.270 nan 0.000 0.432 179 D N -0.844 119.619 120.400 0.106 0.000 2.419 179 D HA 0.379 5.019 4.640 0.001 0.000 0.234 179 D C -0.617 175.719 176.300 0.061 0.000 1.014 179 D CA -0.459 53.562 54.000 0.035 0.000 0.919 179 D CB 2.110 42.940 40.800 0.050 0.000 1.366 179 D HN 0.077 nan 8.370 nan 0.000 0.490 180 I N 0.340 120.855 120.570 -0.093 0.000 2.509 180 I HA 0.327 4.497 4.170 0.001 0.000 0.293 180 I C -0.293 175.710 176.117 -0.190 0.000 1.020 180 I CA -0.457 60.739 61.300 -0.172 0.000 1.088 180 I CB 2.250 40.196 38.000 -0.090 0.000 1.267 180 I HN 0.017 nan 8.210 nan 0.000 0.430 181 T N 6.364 120.764 114.554 -0.257 0.000 2.861 181 T HA 0.640 4.990 4.350 0.001 0.000 0.287 181 T C -0.463 174.124 174.700 -0.188 0.000 1.003 181 T CA -0.378 61.653 62.100 -0.115 0.000 0.977 181 T CB 1.631 70.458 68.868 -0.069 0.000 0.996 181 T HN 0.266 nan 8.240 nan 0.000 0.448 182 I N 2.700 123.201 120.570 -0.114 0.000 2.436 182 I HA 0.538 4.709 4.170 0.001 0.000 0.289 182 I C -0.783 175.190 176.117 -0.240 0.000 1.010 182 I CA -1.010 60.152 61.300 -0.230 0.000 1.098 182 I CB 1.984 39.772 38.000 -0.354 0.000 1.266 182 I HN 0.247 nan 8.210 nan 0.000 0.434 183 V N 6.989 126.714 119.914 -0.314 0.000 2.487 183 V HA 0.367 4.488 4.120 0.001 0.000 0.298 183 V C -0.221 175.696 176.094 -0.295 0.000 1.028 183 V CA -0.694 61.332 62.300 -0.457 0.000 0.860 183 V CB 2.196 33.407 31.823 -1.019 0.000 0.991 183 V HN 0.382 nan 8.190 nan 0.000 0.427 184 V N 4.694 124.512 119.914 -0.160 0.000 2.275 184 V HA 0.649 4.769 4.120 0.001 0.000 0.272 184 V C 0.547 176.654 176.094 0.020 0.000 1.028 184 V CA -0.452 61.827 62.300 -0.034 0.000 0.810 184 V CB 1.117 33.033 31.823 0.155 0.000 1.043 184 V HN 0.953 nan 8.190 nan 0.000 0.453 185 A N 3.208 125.999 122.820 -0.048 0.000 2.304 185 A HA 0.611 4.932 4.320 0.001 0.000 0.301 185 A C -0.184 177.317 177.584 -0.138 0.000 1.132 185 A CA -0.428 51.595 52.037 -0.024 0.000 0.819 185 A CB 0.762 19.842 19.000 0.133 0.000 1.094 185 A HN 0.743 nan 8.150 nan 0.000 0.492 186 D N 1.792 121.984 120.400 -0.347 0.000 2.347 186 D HA 0.427 5.067 4.640 0.001 0.000 0.235 186 D C 0.374 176.532 176.300 -0.237 0.000 1.149 186 D CA 0.167 53.816 54.000 -0.586 0.000 0.850 186 D CB 0.884 40.994 40.800 -1.150 0.000 1.061 186 D HN 0.509 nan 8.370 nan 0.000 0.487 187 G N 3.543 112.255 108.800 -0.146 0.000 3.058 187 G HA2 0.190 4.150 3.960 0.001 0.000 0.316 187 G HA3 0.190 4.150 3.960 0.001 0.000 0.316 187 G C 0.508 175.378 174.900 -0.050 0.000 0.951 187 G CA -0.701 44.362 45.100 -0.063 0.000 1.535 187 G HN 0.675 nan 8.290 nan 0.000 0.500 188 N N 0.348 119.019 118.700 -0.048 0.000 2.735 188 N HA -0.227 4.514 4.740 0.001 0.000 0.248 188 N C 0.656 176.163 175.510 -0.005 0.000 1.083 188 N CA 1.021 54.060 53.050 -0.019 0.000 0.703 188 N CB -1.213 37.271 38.487 -0.005 0.000 1.005 188 N HN 0.774 nan 8.380 nan 0.000 0.550 189 S N -0.908 114.782 115.700 -0.016 0.000 2.730 189 S HA 0.548 5.018 4.470 0.001 0.000 0.284 189 S C 0.471 175.126 174.600 0.091 0.000 1.153 189 S CA 0.003 58.230 58.200 0.045 0.000 0.995 189 S CB 1.518 64.759 63.200 0.069 0.000 1.058 189 S HN 0.233 nan 8.310 nan 0.000 0.552 190 D N -0.377 120.102 120.400 0.132 0.000 2.559 190 D HA 0.161 4.802 4.640 0.001 0.000 0.234 190 D C -0.289 176.123 176.300 0.187 0.000 1.226 190 D CA -0.576 53.506 54.000 0.135 0.000 0.830 190 D CB -0.756 40.090 40.800 0.077 0.000 1.028 190 D HN 0.382 nan 8.370 nan 0.000 0.492 191 F N 2.017 122.086 119.950 0.198 0.000 2.529 191 F HA 0.409 4.936 4.527 0.001 0.000 0.365 191 F C -0.090 175.844 175.800 0.223 0.000 1.102 191 F CA -0.296 57.848 58.000 0.240 0.000 1.271 191 F CB 0.706 39.921 39.000 0.359 0.000 1.120 191 F HN 0.128 nan 8.300 nan 0.000 0.579 192 A N 4.109 126.451 122.820 -0.797 0.000 2.486 192 A HA 0.857 5.178 4.320 0.001 0.000 0.300 192 A C -0.282 176.731 177.584 -0.951 0.000 1.048 192 A CA 0.081 51.756 52.037 -0.603 0.000 0.696 192 A CB 1.245 20.095 19.000 -0.251 0.000 1.278 192 A HN 1.663 nan 8.150 nan 0.000 0.405 193 G N -0.294 108.237 108.800 -0.448 0.000 2.332 193 G HA2 0.480 4.440 3.960 0.001 0.000 0.265 193 G HA3 0.480 4.440 3.960 0.001 0.000 0.265 193 G C -0.712 174.218 174.900 0.051 0.000 1.329 193 G CA 0.062 45.025 45.100 -0.229 0.000 0.949 193 G HN 1.179 nan 8.290 nan 0.000 0.476 194 T N 1.343 115.923 114.554 0.043 0.000 2.859 194 T HA 0.706 5.056 4.350 0.001 0.000 0.281 194 T C 0.231 174.754 174.700 -0.295 0.000 1.005 194 T CA -0.155 61.820 62.100 -0.208 0.000 1.025 194 T CB 1.310 69.990 68.868 -0.312 0.000 0.977 194 T HN 0.522 nan 8.240 nan 0.000 0.458 195 M N 2.528 121.647 119.600 -0.801 0.000 2.598 195 M HA 0.594 5.075 4.480 0.001 0.000 0.317 195 M C -1.516 174.033 176.300 -1.251 0.000 1.179 195 M CA -0.831 53.886 55.300 -0.973 0.000 0.936 195 M CB 2.005 33.906 32.600 -1.165 0.000 1.713 195 M HN 0.659 nan 8.290 nan 0.000 0.460 196 Y N 1.005 120.880 120.300 -0.708 0.000 2.544 196 Y HA 0.689 5.239 4.550 0.001 0.000 0.342 196 Y C -1.038 174.775 175.900 -0.145 0.000 1.062 196 Y CA -1.058 56.786 58.100 -0.426 0.000 1.023 196 Y CB 1.798 40.115 38.460 -0.239 0.000 1.308 196 Y HN 0.486 nan 8.280 nan 0.000 0.457 197 L N 2.185 123.445 121.223 0.061 0.000 2.370 197 L HA 0.684 5.024 4.340 0.001 0.000 0.266 197 L C -1.222 175.756 176.870 0.181 0.000 1.002 197 L CA -0.637 54.296 54.840 0.155 0.000 0.818 197 L CB 2.254 44.271 42.059 -0.069 0.000 1.325 197 L HN 0.637 nan 8.230 nan 0.000 0.418 198 D N 0.243 120.849 120.400 0.343 0.000 2.599 198 D HA 0.272 4.912 4.640 0.001 0.000 0.252 198 D C -0.852 175.653 176.300 0.342 0.000 1.232 198 D CA -0.508 53.745 54.000 0.421 0.000 0.819 198 D CB 1.597 42.612 40.800 0.359 0.000 1.401 198 D HN 0.556 nan 8.370 nan 0.000 0.429 199 N N 0.306 119.160 118.700 0.258 0.000 2.714 199 N HA -0.201 4.540 4.740 0.001 0.000 0.253 199 N C -0.466 175.168 175.510 0.205 0.000 1.024 199 N CA 0.322 53.480 53.050 0.179 0.000 0.726 199 N CB -1.177 37.419 38.487 0.181 0.000 0.908 199 N HN 0.341 nan 8.380 nan 0.000 0.542 200 I N 1.226 121.905 120.570 0.182 0.000 2.396 200 I HA 0.217 4.387 4.170 0.001 0.000 0.289 200 I C 0.935 177.150 176.117 0.164 0.000 1.056 200 I CA 0.038 61.467 61.300 0.215 0.000 1.365 200 I CB 0.364 38.446 38.000 0.137 0.000 1.407 200 I HN 0.271 nan 8.210 nan 0.000 0.509 201 R N 4.705 125.286 120.500 0.135 0.000 2.716 201 R HA 0.529 4.869 4.340 0.001 0.000 0.271 201 R C -1.814 174.488 176.300 0.004 0.000 1.028 201 R CA -0.883 55.272 56.100 0.092 0.000 0.883 201 R CB 1.148 31.534 30.300 0.143 0.000 1.250 201 R HN 0.154 nan 8.270 nan 0.000 0.465 202 F N 0.768 120.832 119.950 0.190 0.000 2.371 202 F HA 0.412 4.939 4.527 0.001 0.000 0.329 202 F C 0.675 176.568 175.800 0.155 0.000 1.107 202 F CA 0.220 58.331 58.000 0.184 0.000 1.137 202 F CB 1.385 40.467 39.000 0.137 0.000 1.214 202 F HN 0.721 nan 8.300 nan 0.000 0.536 203 E N 0.000 120.421 120.200 0.368 0.000 2.725 203 E HA 0.000 4.350 4.350 0.001 0.000 0.291 203 E CA 0.000 56.552 56.400 0.253 0.000 0.976 203 E CB 0.000 29.803 29.700 0.171 0.000 0.812 203 E HN 0.000 nan 8.360 nan 0.000 0.440