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 3c5z_1_E DATA FIRST_RESID 1 DATA SEQUENCE DSVTQTEGNV ALSEEDFLTI HcNYSASGYP ALFWYVQYPG EGPQFLFRAS DATA SEQUENCE RDKEKGSSRG FEATYDKGTT SFHLRKASVQ ESDSAVYYcA LVISNTNKVV DATA SEQUENCE FGTGTRLQVL PNIQNPDPAV YQLRDSKSSD KSVcLFTDFD SQTNVSQSKD DATA SEQUENCE SDVYITDKCV LDMRSMDFKS NSAVAWSNKS DFAcANAFNN SIIPEDTFFP DATA SEQUENCE S 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.031 0.000 2.045 1 D CA 0.000 54.019 54.000 0.032 0.000 0.868 1 D CB 0.000 40.815 40.800 0.025 0.000 0.688 2 S N -0.298 115.428 115.700 0.043 0.000 2.776 2 S HA 0.825 5.295 4.470 0.000 0.000 0.292 2 S C -1.154 173.485 174.600 0.065 0.000 1.187 2 S CA -0.608 57.615 58.200 0.040 0.000 0.834 2 S CB 2.377 65.597 63.200 0.033 0.000 1.199 2 S HN 0.043 nan 8.310 nan 0.000 0.514 3 V N 1.049 120.994 119.914 0.052 0.000 2.656 3 V HA 0.748 4.868 4.120 0.000 0.000 0.307 3 V C -0.781 175.352 176.094 0.066 0.000 1.051 3 V CA -0.382 61.959 62.300 0.067 0.000 0.893 3 V CB 1.854 33.683 31.823 0.011 0.000 0.999 3 V HN 1.058 nan 8.190 nan 0.000 0.426 4 T N 4.183 118.786 114.554 0.082 0.000 2.841 4 T HA 0.478 4.828 4.350 0.000 0.000 0.285 4 T C -0.773 173.991 174.700 0.106 0.000 0.991 4 T CA -0.600 61.548 62.100 0.081 0.000 0.966 4 T CB 1.509 70.419 68.868 0.069 0.000 0.962 4 T HN 0.658 nan 8.240 nan 0.000 0.438 5 Q N 1.704 121.565 119.800 0.102 0.000 2.325 5 Q HA 0.333 4.673 4.340 0.000 0.000 0.262 5 Q C 0.819 176.891 176.000 0.120 0.000 0.968 5 Q CA -0.576 55.309 55.803 0.137 0.000 0.877 5 Q CB 1.560 30.374 28.738 0.127 0.000 1.253 5 Q HN 0.630 nan 8.270 nan 0.000 0.448 6 T N 2.033 116.672 114.554 0.142 0.000 2.570 6 T HA -0.208 4.142 4.350 0.000 0.000 0.266 6 T C 0.558 175.297 174.700 0.065 0.000 1.071 6 T CA 1.640 63.789 62.100 0.082 0.000 1.172 6 T CB 0.041 68.937 68.868 0.047 0.000 0.864 6 T HN 0.504 nan 8.240 nan 0.000 0.421 7 E N -0.505 119.748 120.200 0.088 0.000 4.471 7 E HA 0.471 4.821 4.350 0.000 0.000 0.438 7 E C 1.524 178.157 176.600 0.056 0.000 1.497 7 E CA 0.728 57.167 56.400 0.065 0.000 2.657 7 E CB -0.151 29.595 29.700 0.076 0.000 1.488 7 E HN 0.407 nan 8.360 nan 0.000 0.743 8 G N -1.509 107.318 108.800 0.045 0.000 4.397 8 G HA2 -0.003 3.957 3.960 0.000 0.000 0.149 8 G HA3 -0.003 3.957 3.960 0.000 0.000 0.149 8 G C -0.400 174.514 174.900 0.023 0.000 0.854 8 G CA -0.111 45.007 45.100 0.029 0.000 0.842 8 G HN 0.237 nan 8.290 nan 0.000 0.432 9 N N 0.262 118.981 118.700 0.031 0.000 2.537 9 N HA 0.493 5.233 4.740 0.000 0.000 0.281 9 N C -1.796 173.737 175.510 0.038 0.000 1.097 9 N CA 0.028 53.097 53.050 0.032 0.000 0.964 9 N CB 2.617 41.121 38.487 0.028 0.000 1.588 9 N HN -0.028 nan 8.380 nan 0.000 0.511 10 V N 1.336 121.276 119.914 0.043 0.000 2.638 10 V HA 0.890 5.010 4.120 0.000 0.000 0.306 10 V C -0.477 175.644 176.094 0.044 0.000 1.052 10 V CA -0.754 61.570 62.300 0.040 0.000 0.885 10 V CB 1.560 33.403 31.823 0.032 0.000 0.999 10 V HN 0.783 nan 8.190 nan 0.000 0.424 11 A N 5.417 128.261 122.820 0.040 0.000 2.393 11 A HA 1.038 5.358 4.320 0.000 0.000 0.306 11 A C -1.375 176.232 177.584 0.039 0.000 1.050 11 A CA -0.473 51.590 52.037 0.044 0.000 0.724 11 A CB 1.586 20.615 19.000 0.047 0.000 1.248 11 A HN 1.183 nan 8.150 nan 0.000 0.424 12 L N -0.945 120.302 121.223 0.039 0.000 2.775 12 L HA 0.731 5.071 4.340 0.000 0.000 0.263 12 L C -0.197 176.693 176.870 0.033 0.000 1.017 12 L CA -0.709 54.151 54.840 0.034 0.000 0.891 12 L CB 0.892 42.967 42.059 0.026 0.000 1.482 12 L HN 0.368 nan 8.230 nan 0.000 0.410 13 S N -0.493 115.225 115.700 0.031 0.000 2.584 13 S HA 0.342 4.812 4.470 0.000 0.000 0.273 13 S C -0.082 174.530 174.600 0.019 0.000 1.311 13 S CA -0.464 57.751 58.200 0.025 0.000 1.034 13 S CB 0.801 64.016 63.200 0.025 0.000 0.939 13 S HN 0.726 nan 8.310 nan 0.000 0.513 14 E N 1.247 121.455 120.200 0.013 0.000 2.481 14 E HA -0.078 4.272 4.350 0.000 0.000 0.263 14 E C -0.260 176.343 176.600 0.005 0.000 0.992 14 E CA 0.351 56.755 56.400 0.008 0.000 0.938 14 E CB 0.203 29.904 29.700 0.002 0.000 0.933 14 E HN 0.510 nan 8.360 nan 0.000 0.453 15 E N 1.170 121.370 120.200 -0.000 0.000 3.303 15 E HA -0.175 4.175 4.350 0.000 0.000 0.302 15 E C -1.069 175.541 176.600 0.017 0.000 0.902 15 E CA 0.945 57.345 56.400 0.000 0.000 1.042 15 E CB -1.406 28.293 29.700 -0.001 0.000 1.528 15 E HN 0.530 nan 8.360 nan 0.000 0.424 16 D N -0.900 119.515 120.400 0.025 0.000 2.478 16 D HA 0.428 5.068 4.640 0.000 0.000 0.263 16 D C -0.001 176.361 176.300 0.103 0.000 1.153 16 D CA -0.504 53.531 54.000 0.059 0.000 1.038 16 D CB 0.398 41.227 40.800 0.048 0.000 1.120 16 D HN -0.096 nan 8.370 nan 0.000 0.564 17 F N 1.501 121.418 119.950 -0.054 0.000 2.404 17 F HA 0.328 4.855 4.527 -0.000 0.000 0.345 17 F C -0.623 175.133 175.800 -0.074 0.000 1.110 17 F CA -0.783 57.173 58.000 -0.073 0.000 1.130 17 F CB 0.590 39.555 39.000 -0.058 0.000 1.129 17 F HN -0.048 nan 8.300 nan 0.000 0.500 18 L N 6.058 126.888 121.223 -0.655 0.000 2.307 18 L HA 0.604 4.944 4.340 0.000 0.000 0.284 18 L C -1.268 175.131 176.870 -0.785 0.000 1.023 18 L CA -0.076 54.432 54.840 -0.553 0.000 0.810 18 L CB 1.469 43.313 42.059 -0.357 0.000 1.231 18 L HN 0.719 nan 8.230 nan 0.000 0.423 19 T N 6.488 120.738 114.554 -0.508 0.000 3.170 19 T HA 0.485 4.835 4.350 0.000 0.000 0.315 19 T C -0.323 174.194 174.700 -0.304 0.000 0.967 19 T CA -0.214 61.608 62.100 -0.463 0.000 1.024 19 T CB 0.935 69.563 68.868 -0.399 0.000 1.018 19 T HN 0.434 nan 8.240 nan 0.000 0.449 20 I N 3.603 123.989 120.570 -0.307 0.000 2.390 20 I HA 0.333 4.503 4.170 0.000 0.000 0.283 20 I C -0.042 176.080 176.117 0.007 0.000 1.016 20 I CA -0.895 60.346 61.300 -0.099 0.000 1.151 20 I CB 0.777 38.727 38.000 -0.083 0.000 1.293 20 I HN 0.606 nan 8.210 nan 0.000 0.458 21 H N 4.197 123.306 119.070 0.064 0.000 2.790 21 H HA 0.270 4.826 4.556 0.000 0.000 0.358 21 H C -0.255 175.314 175.328 0.402 0.000 1.103 21 H CA 0.095 56.215 56.048 0.120 0.000 1.426 21 H CB 1.029 30.679 29.762 -0.188 0.000 1.424 21 H HN 0.589 nan 8.280 nan 0.000 0.599 22 c N 4.647 123.703 118.600 0.760 0.000 2.642 22 c HA 0.440 5.011 4.570 0.000 0.000 0.344 22 c C -1.336 172.978 174.090 0.373 0.000 1.110 22 c CA -0.649 55.948 56.329 0.446 0.000 1.298 22 c CB 0.001 42.719 42.510 0.346 0.000 1.827 22 c HN 0.888 nan 8.230 nan 0.000 0.467 23 N N 3.144 121.999 118.700 0.260 0.000 2.328 23 N HA 0.684 5.424 4.740 0.000 0.000 0.299 23 N C -1.466 174.128 175.510 0.140 0.000 1.179 23 N CA -0.187 52.958 53.050 0.157 0.000 0.793 23 N CB 2.269 40.818 38.487 0.103 0.000 1.366 23 N HN 0.842 nan 8.380 nan 0.000 0.493 24 Y N -2.050 118.252 120.300 0.003 0.000 2.677 24 Y HA 0.694 5.244 4.550 0.000 0.000 0.334 24 Y C -0.852 175.036 175.900 -0.019 0.000 1.154 24 Y CA -1.112 56.974 58.100 -0.024 0.000 1.070 24 Y CB 1.424 39.843 38.460 -0.070 0.000 1.294 24 Y HN 0.335 nan 8.280 nan 0.000 0.475 25 S N 1.334 117.113 115.700 0.132 0.000 2.776 25 S HA 0.861 5.332 4.470 0.000 0.000 0.284 25 S C -1.443 173.251 174.600 0.156 0.000 1.160 25 S CA 0.138 58.374 58.200 0.061 0.000 1.051 25 S CB 0.177 63.386 63.200 0.014 0.000 1.037 25 S HN 1.386 nan 8.310 nan 0.000 0.485 26 A N 2.738 125.668 122.820 0.184 0.000 2.469 26 A HA 0.753 5.073 4.320 0.000 0.000 0.299 26 A C 0.857 178.494 177.584 0.088 0.000 1.098 26 A CA -0.172 51.948 52.037 0.139 0.000 0.737 26 A CB 1.334 20.432 19.000 0.164 0.000 1.312 26 A HN 1.306 nan 8.150 nan 0.000 0.414 27 S N 0.552 116.290 115.700 0.064 0.000 2.470 27 S HA 0.315 4.785 4.470 0.000 0.000 0.225 27 S C 1.022 175.657 174.600 0.058 0.000 1.006 27 S CA 0.910 59.139 58.200 0.048 0.000 0.934 27 S CB -0.185 63.036 63.200 0.036 0.000 0.778 27 S HN 1.439 nan 8.310 nan 0.000 0.517 28 G N -0.364 108.483 108.800 0.078 0.000 3.135 28 G HA2 0.498 4.459 3.960 0.000 0.000 0.159 28 G HA3 0.498 4.459 3.960 0.000 0.000 0.159 28 G C -1.380 173.616 174.900 0.160 0.000 1.244 28 G CA -0.940 44.223 45.100 0.106 0.000 0.965 28 G HN 0.343 nan 8.290 nan 0.000 0.599 29 Y N 2.630 122.960 120.300 0.050 0.000 2.915 29 Y HA 0.382 4.932 4.550 0.000 0.000 0.350 29 Y C -1.752 174.180 175.900 0.054 0.000 1.061 29 Y CA -2.084 56.054 58.100 0.063 0.000 1.179 29 Y CB 0.885 39.357 38.460 0.020 0.000 1.180 29 Y HN 0.266 nan 8.280 nan 0.000 0.605 30 P HA 0.168 nan 4.420 nan 0.000 0.272 30 P C -0.865 176.538 177.300 0.171 0.000 1.223 30 P CA -0.227 62.953 63.100 0.134 0.000 0.784 30 P CB 1.461 33.154 31.700 -0.012 0.000 0.923 31 A N 3.313 126.211 122.820 0.130 0.000 2.289 31 A HA 0.468 4.788 4.320 0.000 0.000 0.298 31 A C 0.282 177.911 177.584 0.075 0.000 1.208 31 A CA -0.733 51.393 52.037 0.148 0.000 0.845 31 A CB -0.198 18.937 19.000 0.224 0.000 1.125 31 A HN 0.527 nan 8.150 nan 0.000 0.517 32 L N 2.654 123.739 121.223 -0.231 0.000 2.292 32 L HA 0.544 4.884 4.340 0.000 0.000 0.284 32 L C -0.684 176.158 176.870 -0.047 0.000 1.065 32 L CA -0.167 54.415 54.840 -0.430 0.000 0.806 32 L CB 0.702 41.899 42.059 -1.437 0.000 1.175 32 L HN 0.653 nan 8.230 nan 0.000 0.431 33 F N 0.502 120.481 119.950 0.049 0.000 2.661 33 F HA 0.580 5.108 4.527 0.000 0.000 0.347 33 F C -0.681 175.128 175.800 0.016 0.000 1.086 33 F CA -0.835 57.297 58.000 0.221 0.000 1.016 33 F CB 1.645 40.823 39.000 0.296 0.000 1.368 33 F HN 0.285 nan 8.300 nan 0.000 0.505 34 W N 0.288 121.660 121.300 0.119 0.000 3.259 34 W HA 0.567 5.227 4.660 0.000 0.000 0.331 34 W C -1.721 174.735 176.519 -0.106 0.000 1.144 34 W CA -0.455 56.813 57.345 -0.128 0.000 1.227 34 W CB 1.442 30.436 29.460 -0.778 0.000 1.371 34 W HN 0.197 nan 8.180 nan 0.000 0.491 35 Y N 1.662 122.140 120.300 0.296 0.000 2.598 35 Y HA 0.777 5.328 4.550 0.000 0.000 0.340 35 Y C -0.532 175.488 175.900 0.200 0.000 1.038 35 Y CA -1.386 56.868 58.100 0.256 0.000 1.100 35 Y CB 2.053 40.723 38.460 0.351 0.000 1.281 35 Y HN 0.102 nan 8.280 nan 0.000 0.488 36 V N 2.062 122.066 119.914 0.150 0.000 2.841 36 V HA 0.533 4.653 4.120 0.000 0.000 0.310 36 V C -1.663 174.273 176.094 -0.264 0.000 1.090 36 V CA -0.456 61.693 62.300 -0.251 0.000 0.930 36 V CB 2.023 33.535 31.823 -0.519 0.000 1.014 36 V HN 0.849 nan 8.190 nan 0.000 0.425 37 Q N 4.878 124.444 119.800 -0.389 0.000 2.309 37 Q HA 0.487 4.827 4.340 0.000 0.000 0.270 37 Q C -2.066 173.719 176.000 -0.359 0.000 1.023 37 Q CA -0.592 55.075 55.803 -0.227 0.000 0.758 37 Q CB 1.634 30.370 28.738 -0.004 0.000 1.247 37 Q HN 0.780 nan 8.270 nan 0.000 0.455 38 Y N 4.267 124.531 120.300 -0.060 0.000 2.304 38 Y HA 0.290 4.840 4.550 0.000 0.000 0.328 38 Y C -1.702 174.181 175.900 -0.028 0.000 1.123 38 Y CA -2.072 55.996 58.100 -0.054 0.000 1.218 38 Y CB 0.491 38.934 38.460 -0.028 0.000 1.207 38 Y HN 0.532 nan 8.280 nan 0.000 0.495 39 P HA -0.083 nan 4.420 nan 0.000 0.257 39 P C 0.556 177.897 177.300 0.069 0.000 1.162 39 P CA 1.417 64.558 63.100 0.068 0.000 0.762 39 P CB 0.221 31.958 31.700 0.061 0.000 0.753 40 G N 2.185 111.013 108.800 0.047 0.000 2.165 40 G HA2 -0.130 3.830 3.960 0.000 0.000 0.226 40 G HA3 -0.130 3.830 3.960 0.000 0.000 0.226 40 G C -0.281 174.643 174.900 0.041 0.000 1.035 40 G CA 0.230 45.353 45.100 0.037 0.000 0.744 40 G HN 0.857 nan 8.290 nan 0.000 0.501 41 E N -2.199 118.028 120.200 0.045 0.000 2.429 41 E HA 0.594 4.944 4.350 0.000 0.000 0.277 41 E C 0.395 177.015 176.600 0.034 0.000 1.130 41 E CA -0.735 55.692 56.400 0.046 0.000 0.875 41 E CB -0.014 29.731 29.700 0.075 0.000 1.443 41 E HN 1.092 nan 8.360 nan 0.000 0.444 42 G N 0.377 109.194 108.800 0.030 0.000 2.572 42 G HA2 0.510 4.470 3.960 0.000 0.000 0.261 42 G HA3 0.510 4.470 3.960 0.000 0.000 0.261 42 G C -2.227 172.691 174.900 0.030 0.000 1.197 42 G CA -1.230 43.873 45.100 0.004 0.000 0.870 42 G HN 0.433 nan 8.290 nan 0.000 0.548 43 P HA 0.167 nan 4.420 nan 0.000 0.280 43 P C -0.783 176.641 177.300 0.206 0.000 1.244 43 P CA -0.018 63.119 63.100 0.061 0.000 0.784 43 P CB 1.250 32.902 31.700 -0.081 0.000 0.913 44 Q N 2.177 122.129 119.800 0.254 0.000 2.399 44 Q HA 0.483 4.823 4.340 0.000 0.000 0.276 44 Q C -0.708 175.444 176.000 0.253 0.000 1.098 44 Q CA -1.053 54.932 55.803 0.303 0.000 0.827 44 Q CB 1.051 29.926 28.738 0.228 0.000 1.386 44 Q HN 0.246 nan 8.270 nan 0.000 0.443 45 F N 1.767 121.704 119.950 -0.021 0.000 2.607 45 F HA 0.020 4.547 4.527 -0.000 0.000 0.374 45 F C -0.045 175.656 175.800 -0.165 0.000 1.104 45 F CA -0.083 57.683 58.000 -0.390 0.000 1.296 45 F CB 0.715 39.616 39.000 -0.164 0.000 1.085 45 F HN 0.730 nan 8.300 nan 0.000 0.584 46 L N 6.637 127.274 121.223 -0.976 0.000 2.453 46 L HA 0.445 4.785 4.340 0.000 0.000 0.190 46 L C -0.686 175.598 176.870 -0.976 0.000 1.093 46 L CA 0.858 55.279 54.840 -0.698 0.000 0.834 46 L CB -0.071 41.704 42.059 -0.475 0.000 1.090 46 L HN 0.695 nan 8.230 nan 0.000 0.489 47 F N -1.617 117.621 119.950 -1.187 0.000 2.944 47 F HA 0.533 5.060 4.527 0.000 0.000 0.324 47 F C -0.827 174.895 175.800 -0.129 0.000 1.151 47 F CA -1.390 56.181 58.000 -0.716 0.000 0.883 47 F CB 0.386 39.243 39.000 -0.238 0.000 1.341 47 F HN 0.116 nan 8.300 nan 0.000 0.456 48 R N 2.141 122.924 120.500 0.471 0.000 2.831 48 R HA 0.986 5.326 4.340 0.000 0.000 0.266 48 R C -2.149 174.302 176.300 0.252 0.000 1.051 48 R CA -0.901 55.268 56.100 0.116 0.000 0.943 48 R CB 1.975 31.868 30.300 -0.678 0.000 1.228 48 R HN 1.709 nan 8.270 nan 0.000 0.467 49 A N 0.696 123.555 122.820 0.066 0.000 2.442 49 A HA 0.416 4.736 4.320 0.000 0.000 0.284 49 A C -0.437 177.193 177.584 0.076 0.000 1.058 49 A CA -0.781 51.335 52.037 0.132 0.000 0.738 49 A CB 1.956 21.102 19.000 0.243 0.000 1.242 49 A HN 0.720 nan 8.150 nan 0.000 0.421 50 S N 1.035 116.753 115.700 0.031 0.000 2.496 50 S HA 0.098 4.568 4.470 0.000 0.000 0.224 50 S C 0.783 175.308 174.600 -0.125 0.000 0.996 50 S CA 1.021 59.211 58.200 -0.015 0.000 0.927 50 S CB -0.180 62.986 63.200 -0.056 0.000 0.774 50 S HN 0.889 nan 8.310 nan 0.000 0.524 51 R N -0.037 120.314 120.500 -0.247 0.000 2.728 51 R HA 0.333 4.673 4.340 0.000 0.000 0.274 51 R C -2.059 173.857 176.300 -0.640 0.000 1.032 51 R CA -0.984 54.762 56.100 -0.591 0.000 0.866 51 R CB 0.099 30.127 30.300 -0.453 0.000 1.263 51 R HN -0.120 nan 8.270 nan 0.000 0.475 52 D N 0.892 120.911 120.400 -0.635 0.000 2.694 52 D HA -0.084 4.556 4.640 0.000 0.000 0.223 52 D C 0.071 176.337 176.300 -0.056 0.000 1.158 52 D CA 1.417 55.260 54.000 -0.261 0.000 0.859 52 D CB 0.544 41.316 40.800 -0.047 0.000 1.210 52 D HN 0.653 nan 8.370 nan 0.000 0.506 53 K N -0.486 119.955 120.400 0.068 0.000 3.580 53 K HA -0.295 4.025 4.320 0.000 0.000 0.288 53 K C 0.270 176.924 176.600 0.091 0.000 1.160 53 K CA 1.784 58.122 56.287 0.085 0.000 1.053 53 K CB -1.077 31.451 32.500 0.047 0.000 1.362 53 K HN 0.687 nan 8.250 nan 0.000 0.436 54 E N 1.067 121.312 120.200 0.074 0.000 2.422 54 E HA 0.061 4.411 4.350 0.000 0.000 0.260 54 E C -0.458 176.237 176.600 0.157 0.000 1.108 54 E CA 0.175 56.625 56.400 0.083 0.000 0.943 54 E CB 0.548 30.279 29.700 0.052 0.000 0.961 54 E HN 0.161 nan 8.360 nan 0.000 0.443 55 K N 1.582 122.050 120.400 0.112 0.000 2.397 55 K HA 0.465 4.785 4.320 0.000 0.000 0.253 55 K C -0.972 175.650 176.600 0.037 0.000 0.932 55 K CA -0.634 55.716 56.287 0.106 0.000 0.795 55 K CB 1.748 34.269 32.500 0.035 0.000 1.159 55 K HN 0.553 nan 8.250 nan 0.000 0.424 56 G N 1.268 110.077 108.800 0.015 0.000 2.371 56 G HA2 0.551 4.511 3.960 0.000 0.000 0.326 56 G HA3 0.551 4.511 3.960 0.000 0.000 0.326 56 G C -1.045 173.190 174.900 -1.108 0.000 1.127 56 G CA -0.494 44.447 45.100 -0.267 0.000 0.885 56 G HN 0.616 nan 8.290 nan 0.000 0.477 57 S N -0.821 114.265 115.700 -1.024 0.000 2.570 57 S HA 0.848 5.318 4.470 0.000 0.000 0.270 57 S C -0.816 173.542 174.600 -0.403 0.000 1.149 57 S CA -0.631 57.044 58.200 -0.874 0.000 0.837 57 S CB 2.011 64.975 63.200 -0.394 0.000 1.124 57 S HN 1.644 nan 8.310 nan 0.000 0.465 58 S N 0.242 115.856 115.700 -0.142 0.000 2.669 58 S HA 0.423 4.894 4.470 0.000 0.000 0.304 58 S C -0.609 174.098 174.600 0.180 0.000 1.021 58 S CA -0.557 57.688 58.200 0.075 0.000 0.854 58 S CB 0.642 63.947 63.200 0.175 0.000 1.048 58 S HN 1.084 nan 8.310 nan 0.000 0.452 59 R N 2.357 122.935 120.500 0.130 0.000 3.610 59 R HA -0.254 4.086 4.340 0.000 0.000 0.274 59 R C 1.216 177.547 176.300 0.052 0.000 1.123 59 R CA 1.376 57.564 56.100 0.146 0.000 0.747 59 R CB -2.002 28.461 30.300 0.271 0.000 1.149 59 R HN 1.852 nan 8.270 nan 0.000 0.471 60 G N -1.543 107.225 108.800 -0.053 0.000 2.258 60 G HA2 -0.332 3.628 3.960 0.000 0.000 0.233 60 G HA3 -0.332 3.628 3.960 0.000 0.000 0.233 60 G C 0.176 174.878 174.900 -0.329 0.000 1.006 60 G CA 0.134 45.100 45.100 -0.223 0.000 0.620 60 G HN 0.255 nan 8.290 nan 0.000 0.511 61 F N 2.112 122.000 119.950 -0.104 0.000 2.375 61 F HA 0.601 5.128 4.527 -0.000 0.000 0.333 61 F C 0.741 176.392 175.800 -0.248 0.000 1.104 61 F CA 0.287 58.200 58.000 -0.146 0.000 1.149 61 F CB 1.319 40.281 39.000 -0.064 0.000 1.190 61 F HN 0.457 nan 8.300 nan 0.000 0.533 62 E N 1.146 121.263 120.200 -0.138 0.000 2.390 62 E HA 0.834 5.184 4.350 0.000 0.000 0.280 62 E C -1.951 174.506 176.600 -0.239 0.000 0.992 62 E CA -1.308 54.848 56.400 -0.408 0.000 0.790 62 E CB 1.854 31.389 29.700 -0.274 0.000 1.248 62 E HN 0.693 nan 8.360 nan 0.000 0.447 63 A N 1.259 123.939 122.820 -0.234 0.000 2.572 63 A HA 0.779 5.099 4.320 0.000 0.000 0.295 63 A C -1.037 176.663 177.584 0.193 0.000 1.072 63 A CA -0.769 51.222 52.037 -0.076 0.000 0.691 63 A CB 2.257 20.996 19.000 -0.435 0.000 1.291 63 A HN 0.484 nan 8.150 nan 0.000 0.404 64 T N 1.189 115.925 114.554 0.303 0.000 2.807 64 T HA 0.408 4.758 4.350 0.000 0.000 0.279 64 T C -0.841 174.177 174.700 0.530 0.000 0.993 64 T CA 0.004 62.330 62.100 0.376 0.000 0.970 64 T CB 0.643 69.641 68.868 0.216 0.000 0.950 64 T HN 0.457 nan 8.240 nan 0.000 0.441 65 Y N 3.397 123.884 120.300 0.312 0.000 2.537 65 Y HA 0.164 4.714 4.550 0.000 0.000 0.339 65 Y C 0.249 176.231 175.900 0.136 0.000 1.066 65 Y CA -0.299 57.877 58.100 0.126 0.000 1.357 65 Y CB 0.327 38.771 38.460 -0.027 0.000 1.175 65 Y HN 0.493 nan 8.280 nan 0.000 0.525 66 D N 6.607 127.283 120.400 0.460 0.000 2.462 66 D HA 0.090 4.730 4.640 0.000 0.000 0.249 66 D C 0.598 177.101 176.300 0.337 0.000 1.117 66 D CA -0.344 53.848 54.000 0.320 0.000 0.900 66 D CB 1.033 41.943 40.800 0.182 0.000 1.039 66 D HN 0.661 nan 8.370 nan 0.000 0.516 67 K N 2.020 122.624 120.400 0.341 0.000 2.148 67 K HA -0.064 4.256 4.320 0.000 0.000 0.204 67 K C 1.675 178.324 176.600 0.082 0.000 1.050 67 K CA 1.204 57.633 56.287 0.237 0.000 0.942 67 K CB -0.017 32.509 32.500 0.043 0.000 0.724 67 K HN 0.466 nan 8.250 nan 0.000 0.446 68 G N 0.327 109.170 108.800 0.071 0.000 2.511 68 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 68 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 68 G C 1.357 176.261 174.900 0.006 0.000 1.218 68 G CA 1.578 46.697 45.100 0.032 0.000 0.788 68 G HN 0.507 nan 8.290 nan 0.000 0.560 69 T N -0.927 113.640 114.554 0.022 0.000 3.206 69 T HA 0.221 4.571 4.350 0.000 0.000 0.253 69 T C 0.998 175.651 174.700 -0.079 0.000 1.042 69 T CA 1.079 63.178 62.100 -0.003 0.000 0.931 69 T CB -1.025 67.876 68.868 0.055 0.000 1.029 69 T HN 1.188 nan 8.240 nan 0.000 0.564 70 T N -0.276 114.193 114.554 -0.142 0.000 3.219 70 T HA -0.168 4.182 4.350 0.000 0.000 0.433 70 T C -0.014 174.493 174.700 -0.322 0.000 0.771 70 T CA 0.582 62.385 62.100 -0.496 0.000 2.178 70 T CB -2.686 65.616 68.868 -0.942 0.000 1.666 70 T HN 0.535 nan 8.240 nan 0.000 0.607 71 S N 0.765 116.484 115.700 0.031 0.000 2.667 71 S HA 0.850 5.320 4.470 0.000 0.000 0.292 71 S C -0.685 173.993 174.600 0.130 0.000 1.126 71 S CA -1.029 57.160 58.200 -0.019 0.000 0.881 71 S CB 2.046 65.051 63.200 -0.325 0.000 1.132 71 S HN 0.711 nan 8.310 nan 0.000 0.492 72 F N 2.055 121.884 119.950 -0.202 0.000 2.866 72 F HA 0.169 4.696 4.527 -0.000 0.000 0.411 72 F C -0.837 175.120 175.800 0.262 0.000 1.271 72 F CA -0.629 57.390 58.000 0.032 0.000 1.136 72 F CB 0.267 39.293 39.000 0.042 0.000 2.430 72 F HN 0.614 nan 8.300 nan 0.000 0.544 73 H N 2.676 121.903 119.070 0.262 0.000 2.819 73 H HA 0.195 4.751 4.556 0.000 0.000 0.303 73 H C -0.032 175.215 175.328 -0.134 0.000 1.058 73 H CA -0.173 55.920 56.048 0.075 0.000 1.471 73 H CB 1.553 31.262 29.762 -0.089 0.000 1.480 73 H HN 0.386 nan 8.280 nan 0.000 0.517 74 L N 3.843 124.941 121.223 -0.209 0.000 2.452 74 L HA 0.261 4.601 4.340 0.000 0.000 0.267 74 L C 0.140 176.752 176.870 -0.431 0.000 1.188 74 L CA 0.331 54.763 54.840 -0.681 0.000 0.821 74 L CB 0.249 41.396 42.059 -1.519 0.000 1.102 74 L HN 0.648 nan 8.230 nan 0.000 0.470 75 R N 2.905 123.191 120.500 -0.356 0.000 2.579 75 R HA 0.408 4.748 4.340 0.000 0.000 0.260 75 R C -1.618 174.479 176.300 -0.339 0.000 1.103 75 R CA -0.905 54.968 56.100 -0.377 0.000 0.942 75 R CB 1.661 31.802 30.300 -0.265 0.000 1.251 75 R HN 0.622 nan 8.270 nan 0.000 0.450 76 K N 1.237 121.348 120.400 -0.482 0.000 2.464 76 K HA 0.566 4.886 4.320 0.000 0.000 0.253 76 K C 0.099 176.556 176.600 -0.238 0.000 0.933 76 K CA -0.306 55.708 56.287 -0.454 0.000 0.801 76 K CB 1.934 33.936 32.500 -0.829 0.000 1.271 76 K HN 0.606 nan 8.250 nan 0.000 0.430 77 A N 1.857 124.651 122.820 -0.043 0.000 1.828 77 A HA -0.045 4.275 4.320 0.000 0.000 0.215 77 A C 0.384 178.045 177.584 0.128 0.000 1.203 77 A CA 1.745 53.886 52.037 0.173 0.000 0.614 77 A CB -0.505 18.519 19.000 0.040 0.000 0.844 77 A HN 0.702 nan 8.150 nan 0.000 0.445 78 S N -0.996 114.689 115.700 -0.025 0.000 2.733 78 S HA 0.525 4.995 4.470 0.000 0.000 0.307 78 S C -0.643 173.898 174.600 -0.098 0.000 1.127 78 S CA -0.521 57.660 58.200 -0.031 0.000 1.097 78 S CB 0.849 64.034 63.200 -0.024 0.000 1.003 78 S HN 0.789 nan 8.310 nan 0.000 0.477 79 V N 3.367 123.222 119.914 -0.099 0.000 2.740 79 V HA 0.298 4.418 4.120 0.000 0.000 0.303 79 V C 0.196 176.265 176.094 -0.040 0.000 1.054 79 V CA 0.195 62.430 62.300 -0.108 0.000 1.106 79 V CB 1.319 33.098 31.823 -0.073 0.000 0.957 79 V HN 1.043 nan 8.190 nan 0.000 0.486 80 Q N 2.800 122.591 119.800 -0.015 0.000 2.204 80 Q HA 0.333 4.673 4.340 0.000 0.000 0.254 80 Q C 0.825 176.856 176.000 0.051 0.000 0.981 80 Q CA -0.239 55.573 55.803 0.015 0.000 0.897 80 Q CB 1.539 30.288 28.738 0.018 0.000 1.273 80 Q HN 0.930 nan 8.270 nan 0.000 0.464 81 E N -0.297 119.927 120.200 0.041 0.000 2.511 81 E HA -0.009 4.341 4.350 0.000 0.000 0.196 81 E C 0.437 177.084 176.600 0.078 0.000 1.066 81 E CA 0.911 57.342 56.400 0.051 0.000 0.871 81 E CB 0.244 29.955 29.700 0.019 0.000 0.863 81 E HN 0.366 nan 8.360 nan 0.000 0.520 82 S N 0.466 116.221 115.700 0.092 0.000 2.575 82 S HA 0.046 4.516 4.470 0.000 0.000 0.215 82 S C 0.227 174.965 174.600 0.230 0.000 0.966 82 S CA 0.086 58.355 58.200 0.114 0.000 0.911 82 S CB 0.112 63.352 63.200 0.068 0.000 0.780 82 S HN 0.266 nan 8.310 nan 0.000 0.514 83 D N 1.638 122.197 120.400 0.265 0.000 2.340 83 D HA 0.133 4.773 4.640 0.000 0.000 0.217 83 D C -0.163 176.356 176.300 0.365 0.000 1.081 83 D CA 0.151 54.402 54.000 0.419 0.000 0.842 83 D CB 0.293 41.376 40.800 0.472 0.000 0.934 83 D HN 0.136 nan 8.370 nan 0.000 0.511 84 S N 0.876 116.722 115.700 0.243 0.000 2.465 84 S HA 0.534 5.004 4.470 0.000 0.000 0.280 84 S C 0.369 175.025 174.600 0.093 0.000 1.232 84 S CA -0.285 58.014 58.200 0.164 0.000 1.066 84 S CB 1.044 64.315 63.200 0.118 0.000 0.929 84 S HN 0.380 nan 8.310 nan 0.000 0.494 85 A N 3.112 125.903 122.820 -0.047 0.000 2.361 85 A HA 0.563 4.883 4.320 0.000 0.000 0.297 85 A C -1.496 175.837 177.584 -0.418 0.000 1.036 85 A CA -0.787 51.076 52.037 -0.291 0.000 0.589 85 A CB 0.373 18.993 19.000 -0.633 0.000 1.418 85 A HN 0.525 nan 8.150 nan 0.000 0.539 86 V N 0.678 120.301 119.914 -0.486 0.000 2.439 86 V HA 0.535 4.655 4.120 0.000 0.000 0.282 86 V C -1.234 174.493 176.094 -0.611 0.000 1.039 86 V CA -0.123 61.922 62.300 -0.426 0.000 0.913 86 V CB 0.708 32.356 31.823 -0.293 0.000 0.983 86 V HN 0.636 nan 8.190 nan 0.000 0.460 87 Y N 4.006 124.177 120.300 -0.215 0.000 2.328 87 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 87 Y C -0.379 175.529 175.900 0.012 0.000 0.966 87 Y CA -0.642 57.451 58.100 -0.012 0.000 1.136 87 Y CB 1.308 39.793 38.460 0.041 0.000 1.170 87 Y HN 0.533 nan 8.280 nan 0.000 0.470 88 Y N 1.289 121.800 120.300 0.353 0.000 2.420 88 Y HA 0.500 5.050 4.550 0.000 0.000 0.334 88 Y C -0.106 175.706 175.900 -0.146 0.000 1.094 88 Y CA -0.915 57.298 58.100 0.190 0.000 1.126 88 Y CB 1.527 40.169 38.460 0.304 0.000 1.217 88 Y HN 0.570 nan 8.280 nan 0.000 0.462 89 c N 3.268 121.677 118.600 -0.318 0.000 2.303 89 c HA 0.919 5.489 4.570 0.000 0.000 0.326 89 c C 0.006 173.883 174.090 -0.355 0.000 1.285 89 c CA -0.277 55.549 56.329 -0.837 0.000 1.675 89 c CB -1.392 40.644 42.510 -0.789 0.000 2.289 89 c HN 0.874 nan 8.230 nan 0.000 0.512 90 A N 5.486 128.107 122.820 -0.333 0.000 2.386 90 A HA 0.924 5.244 4.320 0.000 0.000 0.308 90 A C -1.365 176.059 177.584 -0.268 0.000 1.128 90 A CA -0.654 51.109 52.037 -0.456 0.000 0.789 90 A CB 1.264 19.795 19.000 -0.781 0.000 1.325 90 A HN 1.194 nan 8.150 nan 0.000 0.437 91 L N 0.639 121.665 121.223 -0.329 0.000 2.445 91 L HA 0.776 5.117 4.340 0.000 0.000 0.262 91 L C -1.838 174.911 176.870 -0.202 0.000 0.974 91 L CA -0.762 53.951 54.840 -0.212 0.000 0.822 91 L CB 2.215 44.154 42.059 -0.200 0.000 1.339 91 L HN 0.475 nan 8.230 nan 0.000 0.409 92 V N 5.230 125.085 119.914 -0.097 0.000 2.378 92 V HA 0.392 4.512 4.120 0.000 0.000 0.288 92 V C 0.167 176.240 176.094 -0.035 0.000 1.016 92 V CA -0.351 61.895 62.300 -0.090 0.000 0.840 92 V CB 1.516 33.318 31.823 -0.034 0.000 0.994 92 V HN 0.564 nan 8.190 nan 0.000 0.431 93 I N 4.546 125.089 120.570 -0.046 0.000 2.278 93 I HA 0.074 4.244 4.170 0.000 0.000 0.296 93 I C 1.785 177.897 176.117 -0.007 0.000 1.121 93 I CA 0.107 61.398 61.300 -0.014 0.000 1.267 93 I CB 1.230 39.219 38.000 -0.018 0.000 1.447 93 I HN 0.865 nan 8.210 nan 0.000 0.509 94 S N 3.790 119.497 115.700 0.012 0.000 2.400 94 S HA -0.214 4.256 4.470 0.000 0.000 0.232 94 S C 1.605 176.208 174.600 0.005 0.000 1.025 94 S CA 1.120 59.327 58.200 0.011 0.000 0.993 94 S CB -0.234 62.980 63.200 0.022 0.000 0.808 94 S HN 0.655 nan 8.310 nan 0.000 0.478 95 N N 1.807 120.512 118.700 0.008 0.000 2.223 95 N HA -0.044 4.696 4.740 0.000 0.000 0.185 95 N C 1.644 177.153 175.510 -0.002 0.000 1.016 95 N CA 1.890 54.943 53.050 0.005 0.000 0.863 95 N CB -0.426 38.066 38.487 0.009 0.000 0.983 95 N HN 0.877 nan 8.380 nan 0.000 0.429 96 T N -4.498 110.052 114.554 -0.007 0.000 3.058 96 T HA 0.197 4.547 4.350 0.000 0.000 0.278 96 T C 0.290 174.978 174.700 -0.021 0.000 0.974 96 T CA -0.342 61.750 62.100 -0.013 0.000 0.893 96 T CB 0.067 68.927 68.868 -0.013 0.000 1.138 96 T HN -0.052 nan 8.240 nan 0.000 0.529 97 N N 1.339 120.025 118.700 -0.024 0.000 2.735 97 N HA -0.145 4.595 4.740 0.000 0.000 0.248 97 N C -0.836 174.641 175.510 -0.054 0.000 1.083 97 N CA 0.652 53.680 53.050 -0.036 0.000 0.703 97 N CB -1.178 37.291 38.487 -0.031 0.000 1.005 97 N HN 0.673 nan 8.380 nan 0.000 0.550 98 K N -0.467 119.899 120.400 -0.056 0.000 2.110 98 K HA 0.576 4.896 4.320 0.000 0.000 0.263 98 K C -0.335 176.199 176.600 -0.110 0.000 0.975 98 K CA -0.778 55.468 56.287 -0.067 0.000 0.895 98 K CB 1.761 34.233 32.500 -0.047 0.000 1.060 98 K HN -0.086 nan 8.250 nan 0.000 0.448 99 V N 2.983 122.814 119.914 -0.139 0.000 2.378 99 V HA 0.213 4.334 4.120 0.000 0.000 0.288 99 V C -0.391 175.563 176.094 -0.232 0.000 1.016 99 V CA -1.002 61.142 62.300 -0.260 0.000 0.840 99 V CB 1.542 33.147 31.823 -0.365 0.000 0.994 99 V HN 0.442 nan 8.190 nan 0.000 0.431 100 V N 5.605 125.360 119.914 -0.264 0.000 2.407 100 V HA 0.479 4.599 4.120 0.000 0.000 0.278 100 V C -0.295 175.619 176.094 -0.299 0.000 1.037 100 V CA -0.305 61.896 62.300 -0.164 0.000 0.900 100 V CB 1.027 32.793 31.823 -0.096 0.000 0.983 100 V HN 0.616 nan 8.190 nan 0.000 0.459 101 F N 2.130 122.003 119.950 -0.129 0.000 2.440 101 F HA 0.730 5.257 4.527 0.000 0.000 0.328 101 F C 1.123 176.911 175.800 -0.021 0.000 1.070 101 F CA 0.040 57.971 58.000 -0.115 0.000 1.011 101 F CB 1.423 40.299 39.000 -0.206 0.000 1.226 101 F HN 0.608 nan 8.300 nan 0.000 0.491 102 G N 0.144 109.082 108.800 0.231 0.000 2.525 102 G HA2 0.295 4.256 3.960 0.000 0.000 0.287 102 G HA3 0.295 4.256 3.960 0.000 0.000 0.287 102 G C 0.608 175.662 174.900 0.257 0.000 1.350 102 G CA -0.341 44.859 45.100 0.167 0.000 1.039 102 G HN 0.594 nan 8.290 nan 0.000 0.513 103 T N -0.256 114.394 114.554 0.160 0.000 2.857 103 T HA 0.325 4.675 4.350 0.000 0.000 0.266 103 T C 1.125 175.877 174.700 0.086 0.000 1.048 103 T CA 1.641 63.824 62.100 0.137 0.000 1.139 103 T CB -0.567 68.346 68.868 0.074 0.000 0.874 103 T HN 1.887 nan 8.240 nan 0.000 0.455 104 G N 0.563 109.327 108.800 -0.060 0.000 2.911 104 G HA2 -0.013 3.947 3.960 0.000 0.000 0.686 104 G HA3 -0.013 3.947 3.960 0.000 0.000 0.686 104 G C -0.559 174.209 174.900 -0.219 0.000 1.136 104 G CA -0.800 44.008 45.100 -0.487 0.000 0.764 104 G HN 0.250 nan 8.290 nan 0.000 0.626 105 T N 2.306 116.777 114.554 -0.138 0.000 2.807 105 T HA 0.611 4.961 4.350 0.000 0.000 0.279 105 T C 0.513 175.204 174.700 -0.015 0.000 0.993 105 T CA -0.592 61.503 62.100 -0.008 0.000 0.970 105 T CB 1.559 70.487 68.868 0.099 0.000 0.950 105 T HN 0.684 nan 8.240 nan 0.000 0.441 106 R N 2.714 123.208 120.500 -0.010 0.000 2.254 106 R HA 0.494 4.835 4.340 0.000 0.000 0.318 106 R C -1.151 175.183 176.300 0.057 0.000 1.031 106 R CA -0.741 55.355 56.100 -0.006 0.000 0.905 106 R CB 0.403 30.697 30.300 -0.011 0.000 1.050 106 R HN 0.352 nan 8.270 nan 0.000 0.456 107 L N 4.161 125.443 121.223 0.099 0.000 2.287 107 L HA 0.300 4.640 4.340 0.000 0.000 0.287 107 L C -1.065 175.869 176.870 0.107 0.000 1.022 107 L CA -0.057 54.867 54.840 0.140 0.000 0.814 107 L CB 1.712 43.945 42.059 0.290 0.000 1.217 107 L HN 0.541 nan 8.230 nan 0.000 0.420 108 Q N 5.065 124.914 119.800 0.082 0.000 2.368 108 Q HA 0.405 4.745 4.340 0.000 0.000 0.263 108 Q C -1.150 174.891 176.000 0.069 0.000 1.009 108 Q CA -0.446 55.400 55.803 0.071 0.000 0.818 108 Q CB 2.162 30.936 28.738 0.060 0.000 1.239 108 Q HN 0.487 nan 8.270 nan 0.000 0.464 109 V N 4.878 124.836 119.914 0.073 0.000 2.277 109 V HA 0.258 4.378 4.120 0.000 0.000 0.269 109 V C 0.448 176.566 176.094 0.042 0.000 1.036 109 V CA -0.552 61.784 62.300 0.060 0.000 0.821 109 V CB 0.313 32.179 31.823 0.072 0.000 1.052 109 V HN 0.616 nan 8.190 nan 0.000 0.462 110 L N 8.334 129.578 121.223 0.036 0.000 2.513 110 L HA 0.216 4.556 4.340 0.000 0.000 0.272 110 L C -1.455 175.418 176.870 0.006 0.000 1.187 110 L CA -1.137 53.718 54.840 0.025 0.000 0.895 110 L CB 0.420 42.502 42.059 0.037 0.000 1.147 110 L HN 0.376 nan 8.230 nan 0.000 0.483 111 P HA -0.016 nan 4.420 nan 0.000 0.272 111 P C -0.948 176.332 177.300 -0.034 0.000 1.254 111 P CA -0.364 62.715 63.100 -0.036 0.000 0.795 111 P CB 0.678 32.333 31.700 -0.074 0.000 1.022 112 N N 0.183 118.861 118.700 -0.036 0.000 2.444 112 N HA 0.312 5.052 4.740 0.000 0.000 0.262 112 N C -0.819 174.669 175.510 -0.038 0.000 0.974 112 N CA -0.389 52.646 53.050 -0.025 0.000 0.933 112 N CB 0.086 38.566 38.487 -0.012 0.000 1.137 112 N HN 0.198 nan 8.380 nan 0.000 0.498 113 I N 3.609 124.157 120.570 -0.036 0.000 2.359 113 I HA 0.168 4.338 4.170 0.000 0.000 0.284 113 I C 0.754 176.871 176.117 -0.001 0.000 1.018 113 I CA -0.395 60.883 61.300 -0.036 0.000 1.173 113 I CB 1.289 39.246 38.000 -0.071 0.000 1.326 113 I HN 0.568 nan 8.210 nan 0.000 0.462 114 Q N 4.270 124.078 119.800 0.013 0.000 2.096 114 Q HA -0.036 4.304 4.340 0.000 0.000 0.197 114 Q C 0.584 176.602 176.000 0.029 0.000 0.964 114 Q CA 1.131 56.946 55.803 0.020 0.000 0.838 114 Q CB -0.047 28.703 28.738 0.021 0.000 0.906 114 Q HN 0.687 nan 8.270 nan 0.000 0.444 115 N N 0.970 119.698 118.700 0.046 0.000 2.707 115 N HA 0.304 5.044 4.740 0.000 0.000 0.235 115 N C -2.905 172.650 175.510 0.074 0.000 1.028 115 N CA -1.339 51.743 53.050 0.054 0.000 0.906 115 N CB 1.218 39.738 38.487 0.056 0.000 1.131 115 N HN -0.061 nan 8.380 nan 0.000 0.509 116 P HA 0.379 nan 4.420 nan 0.000 0.284 116 P C -0.814 176.515 177.300 0.050 0.000 1.258 116 P CA -0.221 62.903 63.100 0.040 0.000 0.824 116 P CB 1.072 32.794 31.700 0.038 0.000 1.038 117 D N 0.344 120.776 120.400 0.054 0.000 3.407 117 D HA 0.156 4.796 4.640 0.000 0.000 0.291 117 D C -2.544 173.808 176.300 0.086 0.000 1.309 117 D CA -1.513 52.526 54.000 0.064 0.000 0.747 117 D CB 0.012 40.856 40.800 0.073 0.000 1.343 117 D HN 0.148 nan 8.370 nan 0.000 0.631 118 P HA 0.251 nan 4.420 nan 0.000 0.259 118 P C -0.640 176.721 177.300 0.101 0.000 1.163 118 P CA 0.315 63.509 63.100 0.156 0.000 0.760 118 P CB 0.879 32.705 31.700 0.209 0.000 0.762 119 A N 3.102 125.939 122.820 0.028 0.000 2.597 119 A HA 0.581 4.901 4.320 0.000 0.000 0.292 119 A C -1.525 175.781 177.584 -0.464 0.000 1.057 119 A CA -0.550 51.310 52.037 -0.296 0.000 0.674 119 A CB 1.438 20.275 19.000 -0.272 0.000 1.278 119 A HN 0.248 nan 8.150 nan 0.000 0.416 120 V N 1.888 121.291 119.914 -0.850 0.000 2.447 120 V HA 0.505 4.625 4.120 0.000 0.000 0.292 120 V C -1.351 174.405 176.094 -0.564 0.000 1.021 120 V CA -0.339 61.622 62.300 -0.566 0.000 0.850 120 V CB 0.811 32.319 31.823 -0.524 0.000 1.005 120 V HN 0.769 nan 8.190 nan 0.000 0.426 121 Y N 1.888 122.194 120.300 0.010 0.000 2.568 121 Y HA 0.629 5.179 4.550 0.000 0.000 0.327 121 Y C 0.389 176.338 175.900 0.082 0.000 1.163 121 Y CA -0.883 57.227 58.100 0.017 0.000 1.219 121 Y CB 1.163 39.644 38.460 0.035 0.000 1.308 121 Y HN 0.513 nan 8.280 nan 0.000 0.503 122 Q N 1.508 121.453 119.800 0.243 0.000 2.333 122 Q HA 0.500 4.840 4.340 0.000 0.000 0.268 122 Q C -2.057 174.046 176.000 0.172 0.000 1.007 122 Q CA -0.854 55.065 55.803 0.194 0.000 0.810 122 Q CB 0.981 29.804 28.738 0.141 0.000 1.264 122 Q HN 0.598 nan 8.270 nan 0.000 0.452 123 L N 3.734 125.059 121.223 0.171 0.000 2.295 123 L HA 0.504 4.844 4.340 0.000 0.000 0.285 123 L C 0.027 176.959 176.870 0.105 0.000 1.035 123 L CA -0.048 54.865 54.840 0.122 0.000 0.806 123 L CB 1.447 43.573 42.059 0.113 0.000 1.214 123 L HN 0.561 nan 8.230 nan 0.000 0.426 124 R N 0.841 121.386 120.500 0.076 0.000 2.500 124 R HA 0.346 4.686 4.340 0.000 0.000 0.277 124 R C -0.698 175.629 176.300 0.045 0.000 1.026 124 R CA -0.807 55.332 56.100 0.065 0.000 1.058 124 R CB 0.936 31.268 30.300 0.054 0.000 1.078 124 R HN 0.549 nan 8.270 nan 0.000 0.509 125 D N -0.301 120.123 120.400 0.040 0.000 2.354 125 D HA 0.093 4.733 4.640 0.000 0.000 0.247 125 D C -0.608 175.701 176.300 0.015 0.000 1.138 125 D CA 0.065 54.077 54.000 0.021 0.000 0.958 125 D CB 1.000 41.811 40.800 0.018 0.000 1.144 125 D HN 0.235 nan 8.370 nan 0.000 0.458 126 S N 1.561 117.265 115.700 0.006 0.000 2.562 126 S HA 0.253 4.723 4.470 0.000 0.000 0.275 126 S C 0.482 175.085 174.600 0.005 0.000 1.281 126 S CA -0.494 57.709 58.200 0.004 0.000 1.045 126 S CB 1.179 64.378 63.200 -0.001 0.000 0.962 126 S HN 0.644 nan 8.310 nan 0.000 0.503 127 K N 0.911 121.315 120.400 0.007 0.000 9.450 127 K HA -0.191 4.129 4.320 0.000 0.000 0.442 127 K C -0.198 176.408 176.600 0.011 0.000 0.533 127 K CA 1.678 57.969 56.287 0.007 0.000 1.573 127 K CB -1.313 31.189 32.500 0.004 0.000 0.795 127 K HN 0.576 nan 8.250 nan 0.000 1.113 128 S N 1.312 117.018 115.700 0.010 0.000 2.498 128 S HA 0.294 4.764 4.470 0.000 0.000 0.324 128 S C -0.621 173.990 174.600 0.018 0.000 1.071 128 S CA -0.455 57.753 58.200 0.014 0.000 1.113 128 S CB 1.489 64.696 63.200 0.012 0.000 0.976 128 S HN 0.386 nan 8.310 nan 0.000 0.462 129 S N 1.821 117.537 115.700 0.026 0.000 2.681 129 S HA 0.148 4.618 4.470 0.000 0.000 0.313 129 S C 0.557 175.182 174.600 0.042 0.000 1.137 129 S CA -0.735 57.487 58.200 0.036 0.000 1.045 129 S CB 0.109 63.336 63.200 0.046 0.000 1.208 129 S HN 0.750 nan 8.310 nan 0.000 0.523 130 D N 2.652 123.075 120.400 0.038 0.000 2.162 130 D HA -0.014 4.626 4.640 0.000 0.000 0.203 130 D C 0.655 176.993 176.300 0.062 0.000 0.967 130 D CA 0.741 54.767 54.000 0.043 0.000 0.840 130 D CB -0.047 40.773 40.800 0.033 0.000 0.972 130 D HN 0.727 nan 8.370 nan 0.000 0.482 131 K N -0.957 119.487 120.400 0.073 0.000 2.443 131 K HA 0.592 4.912 4.320 0.000 0.000 0.251 131 K C -1.102 175.578 176.600 0.133 0.000 0.972 131 K CA -0.998 55.354 56.287 0.109 0.000 0.833 131 K CB 2.249 34.830 32.500 0.136 0.000 1.317 131 K HN -0.074 nan 8.250 nan 0.000 0.441 132 S N 0.794 116.613 115.700 0.198 0.000 2.608 132 S HA 0.541 5.011 4.470 0.000 0.000 0.291 132 S C -0.971 173.831 174.600 0.336 0.000 1.146 132 S CA -0.656 57.695 58.200 0.251 0.000 1.043 132 S CB 1.166 64.552 63.200 0.309 0.000 1.037 132 S HN 0.399 nan 8.310 nan 0.000 0.520 133 V N 2.946 123.044 119.914 0.307 0.000 2.588 133 V HA 0.446 4.566 4.120 0.000 0.000 0.304 133 V C -0.706 175.615 176.094 0.377 0.000 1.042 133 V CA -0.780 61.737 62.300 0.361 0.000 0.877 133 V CB 1.285 33.235 31.823 0.212 0.000 0.996 133 V HN 1.036 nan 8.190 nan 0.000 0.425 134 c N 5.942 124.830 118.600 0.481 0.000 2.281 134 c HA 0.652 5.222 4.570 0.000 0.000 0.325 134 c C -0.074 174.315 174.090 0.499 0.000 1.282 134 c CA -0.641 55.948 56.329 0.432 0.000 1.640 134 c CB 0.650 43.408 42.510 0.413 0.000 2.288 134 c HN 0.732 nan 8.230 nan 0.000 0.507 135 L N 4.440 125.906 121.223 0.405 0.000 2.282 135 L HA 0.642 4.982 4.340 0.000 0.000 0.288 135 L C -0.869 176.210 176.870 0.347 0.000 1.033 135 L CA -0.192 54.884 54.840 0.392 0.000 0.807 135 L CB 0.528 42.785 42.059 0.330 0.000 1.209 135 L HN 0.608 nan 8.230 nan 0.000 0.423 136 F N 5.189 125.202 119.950 0.105 0.000 2.347 136 F HA 0.666 5.193 4.527 0.000 0.000 0.366 136 F C -0.327 175.573 175.800 0.165 0.000 1.107 136 F CA -0.281 57.638 58.000 -0.136 0.000 1.058 136 F CB 0.905 39.459 39.000 -0.743 0.000 1.236 136 F HN 0.616 nan 8.300 nan 0.000 0.456 137 T N 3.288 117.797 114.554 -0.075 0.000 2.865 137 T HA 0.461 4.811 4.350 0.000 0.000 0.294 137 T C -0.855 173.685 174.700 -0.268 0.000 1.119 137 T CA -0.250 61.708 62.100 -0.238 0.000 1.007 137 T CB 1.142 69.997 68.868 -0.020 0.000 1.225 137 T HN 0.516 nan 8.240 nan 0.000 0.515 138 D N -0.209 119.936 120.400 -0.425 0.000 3.099 138 D HA -0.114 4.526 4.640 0.000 0.000 0.213 138 D C -0.196 175.957 176.300 -0.245 0.000 1.121 138 D CA 1.329 55.181 54.000 -0.246 0.000 0.951 138 D CB -2.128 38.677 40.800 0.008 0.000 1.102 138 D HN 0.460 nan 8.370 nan 0.000 0.423 139 F N 0.707 120.487 119.950 -0.284 0.000 2.375 139 F HA 0.562 5.089 4.527 0.000 0.000 0.317 139 F C 0.967 176.690 175.800 -0.129 0.000 1.124 139 F CA -1.295 56.580 58.000 -0.208 0.000 1.050 139 F CB 0.488 39.288 39.000 -0.333 0.000 1.314 139 F HN -0.201 nan 8.300 nan 0.000 0.511 140 D N -0.574 119.956 120.400 0.217 0.000 2.354 140 D HA 0.098 4.738 4.640 0.000 0.000 0.247 140 D C 0.326 176.746 176.300 0.199 0.000 1.138 140 D CA -0.480 53.593 54.000 0.123 0.000 0.958 140 D CB 1.431 42.291 40.800 0.100 0.000 1.144 140 D HN 0.561 nan 8.370 nan 0.000 0.458 141 S N -0.171 115.588 115.700 0.099 0.000 2.555 141 S HA -0.111 4.359 4.470 0.000 0.000 0.230 141 S C 1.496 176.161 174.600 0.109 0.000 0.978 141 S CA 0.416 58.678 58.200 0.105 0.000 0.934 141 S CB -0.059 63.169 63.200 0.048 0.000 0.766 141 S HN 0.407 nan 8.310 nan 0.000 0.533 142 Q N 0.944 120.805 119.800 0.102 0.000 2.331 142 Q HA 0.122 4.462 4.340 0.000 0.000 0.203 142 Q C 0.643 176.691 176.000 0.080 0.000 0.944 142 Q CA 0.532 56.382 55.803 0.079 0.000 0.892 142 Q CB -0.874 27.903 28.738 0.065 0.000 0.983 142 Q HN 0.352 nan 8.270 nan 0.000 0.482 143 T N 2.380 116.997 114.554 0.106 0.000 2.913 143 T HA 0.272 4.622 4.350 0.000 0.000 0.297 143 T C 0.210 174.925 174.700 0.024 0.000 1.029 143 T CA -0.343 61.785 62.100 0.046 0.000 1.104 143 T CB 0.603 69.460 68.868 -0.019 0.000 0.964 143 T HN 0.041 nan 8.240 nan 0.000 0.532 144 N N 1.099 119.799 118.700 -0.000 0.000 2.258 144 N HA 0.438 5.178 4.740 0.000 0.000 0.299 144 N C -1.263 174.256 175.510 0.016 0.000 1.047 144 N CA -0.465 52.599 53.050 0.022 0.000 0.814 144 N CB 2.288 40.798 38.487 0.038 0.000 1.413 144 N HN 0.250 nan 8.380 nan 0.000 0.478 145 V N 1.687 121.634 119.914 0.056 0.000 2.328 145 V HA 0.323 4.443 4.120 0.000 0.000 0.278 145 V C 0.419 176.578 176.094 0.108 0.000 1.021 145 V CA -0.689 61.679 62.300 0.114 0.000 0.838 145 V CB 0.656 32.599 31.823 0.199 0.000 0.999 145 V HN 0.726 nan 8.190 nan 0.000 0.447 146 S N 4.539 120.291 115.700 0.085 0.000 2.617 146 S HA 0.559 5.029 4.470 0.000 0.000 0.283 146 S C -0.211 174.411 174.600 0.037 0.000 1.189 146 S CA -0.953 57.279 58.200 0.054 0.000 1.036 146 S CB 1.430 64.648 63.200 0.031 0.000 1.014 146 S HN 0.593 nan 8.310 nan 0.000 0.522 147 Q N 1.665 121.474 119.800 0.015 0.000 2.539 147 Q HA 0.139 4.479 4.340 0.000 0.000 0.268 147 Q C 0.510 176.478 176.000 -0.052 0.000 1.109 147 Q CA 0.285 56.076 55.803 -0.020 0.000 0.968 147 Q CB 0.245 28.971 28.738 -0.021 0.000 1.309 147 Q HN 0.949 nan 8.270 nan 0.000 0.497 148 S N -0.239 115.401 115.700 -0.099 0.000 2.616 148 S HA 0.314 4.784 4.470 0.000 0.000 0.277 148 S C 0.357 174.893 174.600 -0.106 0.000 1.234 148 S CA -0.825 57.304 58.200 -0.118 0.000 1.028 148 S CB 1.348 64.443 63.200 -0.174 0.000 0.988 148 S HN 0.457 nan 8.310 nan 0.000 0.522 149 K N 0.217 120.563 120.400 -0.090 0.000 2.444 149 K HA 0.110 4.430 4.320 0.000 0.000 0.193 149 K C -0.003 176.539 176.600 -0.096 0.000 1.024 149 K CA 0.206 56.446 56.287 -0.078 0.000 1.077 149 K CB 0.097 32.563 32.500 -0.058 0.000 0.833 149 K HN 0.625 nan 8.250 nan 0.000 0.517 150 D N -0.157 120.167 120.400 -0.127 0.000 2.232 150 D HA 0.106 4.746 4.640 0.000 0.000 0.242 150 D C 0.161 176.329 176.300 -0.221 0.000 1.093 150 D CA -0.007 53.903 54.000 -0.150 0.000 0.845 150 D CB 1.829 42.543 40.800 -0.142 0.000 1.124 150 D HN -0.158 nan 8.370 nan 0.000 0.467 151 S N 2.303 117.882 115.700 -0.201 0.000 2.428 151 S HA -0.092 4.378 4.470 0.000 0.000 0.230 151 S C 0.799 175.161 174.600 -0.397 0.000 1.014 151 S CA 0.456 58.512 58.200 -0.240 0.000 0.957 151 S CB 0.163 63.277 63.200 -0.143 0.000 0.784 151 S HN 0.512 nan 8.310 nan 0.000 0.499 152 D N 0.873 121.047 120.400 -0.377 0.000 2.328 152 D HA 0.151 4.791 4.640 0.000 0.000 0.226 152 D C -0.325 175.529 176.300 -0.743 0.000 1.066 152 D CA 0.261 53.986 54.000 -0.459 0.000 0.861 152 D CB 0.345 40.998 40.800 -0.244 0.000 0.912 152 D HN 0.123 nan 8.370 nan 0.000 0.521 153 V N 1.065 120.487 119.914 -0.822 0.000 2.540 153 V HA 0.314 4.434 4.120 0.000 0.000 0.302 153 V C -0.921 174.569 176.094 -1.007 0.000 1.035 153 V CA -0.882 60.916 62.300 -0.838 0.000 0.873 153 V CB 1.488 33.059 31.823 -0.419 0.000 0.992 153 V HN -0.075 nan 8.190 nan 0.000 0.428 154 Y N 4.677 124.538 120.300 -0.731 0.000 2.364 154 Y HA 0.756 5.306 4.550 0.000 0.000 0.340 154 Y C 0.006 175.454 175.900 -0.752 0.000 0.975 154 Y CA -0.928 56.655 58.100 -0.862 0.000 1.089 154 Y CB 1.667 39.224 38.460 -1.506 0.000 1.192 154 Y HN 0.392 nan 8.280 nan 0.000 0.454 155 I N 2.746 123.158 120.570 -0.263 0.000 2.569 155 I HA 0.322 4.492 4.170 0.000 0.000 0.290 155 I C -0.411 175.758 176.117 0.086 0.000 1.088 155 I CA -0.840 60.420 61.300 -0.066 0.000 1.047 155 I CB 2.561 40.513 38.000 -0.081 0.000 1.237 155 I HN 0.679 nan 8.210 nan 0.000 0.421 156 T N 0.127 114.825 114.554 0.240 0.000 2.918 156 T HA 0.349 4.699 4.350 0.000 0.000 0.283 156 T C -0.283 174.557 174.700 0.233 0.000 1.001 156 T CA -0.693 61.557 62.100 0.250 0.000 1.041 156 T CB 2.016 71.076 68.868 0.319 0.000 1.028 156 T HN 0.418 nan 8.240 nan 0.000 0.511 157 D N 0.410 120.923 120.400 0.187 0.000 2.377 157 D HA 0.184 4.824 4.640 0.000 0.000 0.245 157 D C 0.223 176.647 176.300 0.207 0.000 1.196 157 D CA -0.596 53.511 54.000 0.178 0.000 0.962 157 D CB 0.754 41.633 40.800 0.131 0.000 1.127 157 D HN 0.764 nan 8.370 nan 0.000 0.471 158 K N -0.132 120.399 120.400 0.219 0.000 2.485 158 K HA 0.160 4.481 4.320 0.000 0.000 0.277 158 K C -0.753 175.944 176.600 0.161 0.000 0.990 158 K CA -0.382 56.060 56.287 0.258 0.000 0.994 158 K CB 0.425 33.117 32.500 0.320 0.000 0.906 158 K HN 0.198 nan 8.250 nan 0.000 0.488 159 C N 3.822 123.193 119.300 0.118 0.000 2.396 159 C HA 0.341 4.801 4.460 0.000 0.000 0.321 159 C C -0.674 174.304 174.990 -0.021 0.000 1.233 159 C CA -0.692 58.359 59.018 0.054 0.000 1.440 159 C CB 0.874 28.653 27.740 0.064 0.000 2.110 159 C HN 0.702 nan 8.230 nan 0.000 0.473 160 V N 7.557 127.452 119.914 -0.031 0.000 2.372 160 V HA 0.242 4.362 4.120 0.000 0.000 0.261 160 V C 0.241 176.282 176.094 -0.087 0.000 1.055 160 V CA 0.026 62.275 62.300 -0.085 0.000 0.930 160 V CB 0.662 32.448 31.823 -0.063 0.000 1.031 160 V HN 0.768 nan 8.190 nan 0.000 0.479 161 L N 4.500 125.645 121.223 -0.130 0.000 2.325 161 L HA 0.739 5.079 4.340 0.000 0.000 0.279 161 L C -0.642 176.137 176.870 -0.152 0.000 1.054 161 L CA -0.238 54.535 54.840 -0.111 0.000 0.804 161 L CB 1.834 43.835 42.059 -0.097 0.000 1.200 161 L HN 0.702 nan 8.230 nan 0.000 0.436 162 D N 4.796 125.134 120.400 -0.102 0.000 2.686 162 D HA 0.302 4.942 4.640 0.000 0.000 0.249 162 D C -0.975 175.298 176.300 -0.045 0.000 1.260 162 D CA -0.260 53.677 54.000 -0.104 0.000 0.910 162 D CB 1.364 42.116 40.800 -0.080 0.000 1.323 162 D HN 0.473 nan 8.370 nan 0.000 0.561 163 M N 3.295 122.886 119.600 -0.014 0.000 2.319 163 M HA 0.247 4.728 4.480 0.000 0.000 0.343 163 M C 0.319 176.645 176.300 0.042 0.000 1.364 163 M CA -0.516 54.812 55.300 0.047 0.000 1.292 163 M CB 0.593 33.274 32.600 0.136 0.000 1.432 163 M HN 0.079 nan 8.290 nan 0.000 0.448 164 R N 2.283 122.795 120.500 0.019 0.000 3.688 164 R HA 0.098 4.438 4.340 0.000 0.000 0.194 164 R C 0.016 176.327 176.300 0.019 0.000 1.677 164 R CA 0.054 56.163 56.100 0.015 0.000 1.351 164 R CB -0.552 29.750 30.300 0.002 0.000 1.338 164 R HN 0.757 nan 8.270 nan 0.000 0.731 165 S N -0.746 114.971 115.700 0.030 0.000 2.474 165 S HA 0.090 4.560 4.470 0.000 0.000 0.223 165 S C 0.483 175.100 174.600 0.029 0.000 0.880 165 S CA -0.485 57.729 58.200 0.023 0.000 1.579 165 S CB -0.243 62.968 63.200 0.018 0.000 1.264 165 S HN 0.365 nan 8.310 nan 0.000 0.616 166 M N 0.960 120.590 119.600 0.051 0.000 2.204 166 M HA 0.263 4.743 4.480 0.000 0.000 0.407 166 M C -1.021 175.337 176.300 0.095 0.000 0.920 166 M CA -0.012 55.325 55.300 0.060 0.000 1.037 166 M CB 0.746 33.384 32.600 0.064 0.000 2.010 166 M HN -0.000 nan 8.290 nan 0.000 0.674 167 D N 1.362 121.811 120.400 0.081 0.000 2.811 167 D HA -0.214 4.426 4.640 0.000 0.000 0.231 167 D C -0.722 175.651 176.300 0.122 0.000 1.157 167 D CA 1.164 55.206 54.000 0.070 0.000 0.716 167 D CB -1.414 39.414 40.800 0.047 0.000 1.077 167 D HN 0.393 nan 8.370 nan 0.000 0.428 168 F N 0.966 120.901 119.950 -0.026 0.000 2.411 168 F HA 0.420 4.947 4.527 -0.000 0.000 0.352 168 F C 0.334 176.110 175.800 -0.040 0.000 1.123 168 F CA -0.704 57.277 58.000 -0.033 0.000 1.044 168 F CB 0.798 39.778 39.000 -0.033 0.000 1.135 168 F HN -0.300 nan 8.300 nan 0.000 0.461 169 K N 3.193 123.182 120.400 -0.685 0.000 2.211 169 K HA 0.782 5.102 4.320 0.000 0.000 0.237 169 K C -1.009 174.996 176.600 -0.992 0.000 1.002 169 K CA -1.060 54.837 56.287 -0.649 0.000 0.885 169 K CB 1.914 34.218 32.500 -0.328 0.000 1.136 169 K HN 0.666 nan 8.250 nan 0.000 0.448 170 S N 0.697 116.015 115.700 -0.637 0.000 2.570 170 S HA 0.282 4.752 4.470 0.000 0.000 0.286 170 S C -1.302 173.033 174.600 -0.442 0.000 1.143 170 S CA -1.149 56.716 58.200 -0.559 0.000 0.921 170 S CB 0.766 63.649 63.200 -0.528 0.000 1.108 170 S HN 0.512 nan 8.310 nan 0.000 0.456 171 N N 1.893 120.243 118.700 -0.585 0.000 2.513 171 N HA 0.755 5.495 4.740 0.000 0.000 0.274 171 N C -0.226 174.772 175.510 -0.853 0.000 1.189 171 N CA -0.058 52.576 53.050 -0.693 0.000 0.975 171 N CB 1.635 39.563 38.487 -0.933 0.000 1.157 171 N HN 1.037 nan 8.380 nan 0.000 0.465 172 S N -1.127 114.328 115.700 -0.409 0.000 2.567 172 S HA 0.833 5.303 4.470 0.000 0.000 0.270 172 S C -1.705 173.020 174.600 0.208 0.000 1.152 172 S CA -0.911 57.216 58.200 -0.122 0.000 0.835 172 S CB 1.429 64.591 63.200 -0.064 0.000 1.115 172 S HN 0.737 nan 8.310 nan 0.000 0.459 173 A N 0.860 123.882 122.820 0.337 0.000 2.572 173 A HA 0.842 5.162 4.320 0.000 0.000 0.295 173 A C -1.263 176.627 177.584 0.510 0.000 1.072 173 A CA -0.728 51.566 52.037 0.428 0.000 0.691 173 A CB 1.554 20.870 19.000 0.526 0.000 1.291 173 A HN 1.495 nan 8.150 nan 0.000 0.404 174 V N -0.077 120.144 119.914 0.512 0.000 2.864 174 V HA 0.906 5.026 4.120 0.000 0.000 0.314 174 V C 0.228 176.683 176.094 0.602 0.000 1.073 174 V CA -0.193 62.444 62.300 0.562 0.000 0.956 174 V CB 1.709 33.800 31.823 0.445 0.000 1.023 174 V HN 1.719 nan 8.190 nan 0.000 0.435 175 A N 3.169 126.344 122.820 0.593 0.000 2.398 175 A HA 0.928 5.248 4.320 0.000 0.000 0.301 175 A C -1.447 176.468 177.584 0.552 0.000 1.041 175 A CA -0.577 51.674 52.037 0.357 0.000 0.711 175 A CB 1.346 20.311 19.000 -0.058 0.000 1.240 175 A HN 1.373 nan 8.150 nan 0.000 0.420 176 W N 1.000 122.332 121.300 0.054 0.000 3.083 176 W HA 0.817 5.477 4.660 0.000 0.000 0.333 176 W C -0.752 175.470 176.519 -0.494 0.000 1.217 176 W CA -0.657 56.614 57.345 -0.123 0.000 1.170 176 W CB 1.287 30.764 29.460 0.029 0.000 1.437 176 W HN 0.954 nan 8.180 nan 0.000 0.557 177 S N 0.757 116.054 115.700 -0.672 0.000 2.546 177 S HA 0.269 4.739 4.470 0.000 0.000 0.272 177 S C -0.223 174.260 174.600 -0.194 0.000 1.140 177 S CA -0.565 57.235 58.200 -0.668 0.000 0.920 177 S CB 1.130 63.556 63.200 -1.290 0.000 1.083 177 S HN 0.623 nan 8.310 nan 0.000 0.476 178 N N 2.494 121.174 118.700 -0.033 0.000 2.331 178 N HA -0.007 4.733 4.740 0.000 0.000 0.180 178 N C 0.586 176.107 175.510 0.019 0.000 1.019 178 N CA 0.715 53.794 53.050 0.047 0.000 0.881 178 N CB -0.180 38.357 38.487 0.083 0.000 0.972 178 N HN 0.723 nan 8.380 nan 0.000 0.435 179 K N 0.105 120.493 120.400 -0.019 0.000 2.156 179 K HA 0.229 4.549 4.320 0.000 0.000 0.242 179 K C 0.378 177.016 176.600 0.063 0.000 1.033 179 K CA -0.016 56.280 56.287 0.015 0.000 0.878 179 K CB 0.471 32.971 32.500 0.001 0.000 1.057 179 K HN -0.204 nan 8.250 nan 0.000 0.505 180 S N -0.282 115.458 115.700 0.067 0.000 2.458 180 S HA -0.091 4.379 4.470 0.000 0.000 0.223 180 S C 0.698 175.361 174.600 0.104 0.000 1.019 180 S CA 0.675 58.925 58.200 0.083 0.000 0.937 180 S CB -0.131 63.102 63.200 0.056 0.000 0.788 180 S HN 0.726 nan 8.310 nan 0.000 0.511 181 D N 0.919 121.378 120.400 0.098 0.000 2.400 181 D HA 0.109 4.749 4.640 0.000 0.000 0.243 181 D C -0.567 175.824 176.300 0.152 0.000 1.184 181 D CA -0.411 53.644 54.000 0.091 0.000 0.853 181 D CB -0.616 40.216 40.800 0.054 0.000 0.944 181 D HN 0.260 nan 8.370 nan 0.000 0.501 182 F N 0.919 120.872 119.950 0.005 0.000 2.471 182 F HA 0.392 4.919 4.527 0.000 0.000 0.365 182 F C 0.153 175.964 175.800 0.018 0.000 1.095 182 F CA -0.724 57.279 58.000 0.005 0.000 1.174 182 F CB 0.538 39.554 39.000 0.026 0.000 1.105 182 F HN -0.028 nan 8.300 nan 0.000 0.535 183 A N 5.397 127.935 122.820 -0.469 0.000 2.318 183 A HA 0.349 4.669 4.320 0.000 0.000 0.324 183 A C 0.360 177.602 177.584 -0.569 0.000 1.170 183 A CA -0.730 51.076 52.037 -0.386 0.000 0.810 183 A CB 0.724 19.596 19.000 -0.213 0.000 1.198 183 A HN 1.042 nan 8.150 nan 0.000 0.484 184 c N 1.700 120.103 118.600 -0.329 0.000 2.435 184 c HA 0.024 4.594 4.570 0.000 0.000 0.279 184 c C 2.910 177.031 174.090 0.051 0.000 1.321 184 c CA 1.323 57.564 56.329 -0.147 0.000 1.752 184 c CB -1.276 41.261 42.510 0.046 0.000 1.959 184 c HN 0.933 nan 8.230 nan 0.000 0.500 185 A N 0.365 123.160 122.820 -0.041 0.000 2.121 185 A HA -0.140 4.180 4.320 0.000 0.000 0.218 185 A C 1.789 179.267 177.584 -0.176 0.000 1.154 185 A CA 1.819 53.728 52.037 -0.214 0.000 0.679 185 A CB -0.462 18.272 19.000 -0.444 0.000 0.795 185 A HN 0.659 nan 8.150 nan 0.000 0.458 186 N N -1.217 117.385 118.700 -0.163 0.000 2.348 186 N HA 0.234 4.974 4.740 0.000 0.000 0.183 186 N C 1.631 177.058 175.510 -0.139 0.000 1.094 186 N CA 0.809 53.771 53.050 -0.146 0.000 0.885 186 N CB -0.082 38.313 38.487 -0.154 0.000 1.065 186 N HN 0.256 nan 8.380 nan 0.000 0.472 187 A N 0.036 122.720 122.820 -0.226 0.000 1.940 187 A HA -0.171 4.149 4.320 0.000 0.000 0.221 187 A C 0.893 178.210 177.584 -0.446 0.000 1.190 187 A CA 1.508 53.348 52.037 -0.329 0.000 0.647 187 A CB -0.739 18.021 19.000 -0.399 0.000 0.821 187 A HN 0.349 nan 8.150 nan 0.000 0.457 188 F N 0.229 120.128 119.950 -0.085 0.000 2.647 188 F HA 0.128 4.655 4.527 0.000 0.000 0.300 188 F C 1.717 177.447 175.800 -0.116 0.000 1.106 188 F CA -0.118 57.809 58.000 -0.121 0.000 1.313 188 F CB -0.253 38.581 39.000 -0.276 0.000 1.007 188 F HN 0.415 nan 8.300 nan 0.000 0.536 189 N N 0.683 119.390 118.700 0.012 0.000 2.258 189 N HA -0.274 4.466 4.740 0.000 0.000 0.187 189 N C 1.010 176.510 175.510 -0.017 0.000 1.012 189 N CA 1.407 54.447 53.050 -0.016 0.000 0.870 189 N CB -0.652 37.807 38.487 -0.047 0.000 0.977 189 N HN 0.486 nan 8.380 nan 0.000 0.434 190 N N -0.248 118.438 118.700 -0.023 0.000 2.421 190 N HA 0.026 4.766 4.740 0.000 0.000 0.201 190 N C -0.790 174.720 175.510 -0.000 0.000 1.198 190 N CA -0.182 52.855 53.050 -0.021 0.000 0.838 190 N CB 0.248 38.712 38.487 -0.039 0.000 1.011 190 N HN 0.100 nan 8.380 nan 0.000 0.463 191 S N -0.019 115.690 115.700 0.015 0.000 2.569 191 S HA 0.433 4.903 4.470 0.000 0.000 0.280 191 S C -0.422 174.173 174.600 -0.008 0.000 1.111 191 S CA -0.634 57.577 58.200 0.019 0.000 0.887 191 S CB 1.975 65.211 63.200 0.059 0.000 1.095 191 S HN 0.083 nan 8.310 nan 0.000 0.476 192 I N 3.611 124.175 120.570 -0.010 0.000 2.278 192 I HA 0.274 4.444 4.170 0.000 0.000 0.296 192 I C -0.043 176.056 176.117 -0.029 0.000 1.121 192 I CA -0.158 61.135 61.300 -0.013 0.000 1.267 192 I CB -0.281 37.720 38.000 0.002 0.000 1.447 192 I HN 0.495 nan 8.210 nan 0.000 0.509 193 I N 4.795 125.331 120.570 -0.055 0.000 2.566 193 I HA 0.601 4.771 4.170 0.000 0.000 0.303 193 I C -2.325 173.802 176.117 0.017 0.000 0.983 193 I CA -2.437 58.818 61.300 -0.075 0.000 1.235 193 I CB 0.408 38.250 38.000 -0.264 0.000 1.386 193 I HN 0.200 nan 8.210 nan 0.000 0.494 194 P HA -0.079 nan 4.420 nan 0.000 0.266 194 P C 0.532 177.881 177.300 0.082 0.000 1.180 194 P CA 0.086 63.240 63.100 0.089 0.000 0.765 194 P CB 0.476 32.254 31.700 0.130 0.000 0.806 195 E N 2.062 122.304 120.200 0.070 0.000 2.268 195 E HA -0.190 4.160 4.350 0.000 0.000 0.195 195 E C 0.466 177.121 176.600 0.091 0.000 0.995 195 E CA 1.160 57.601 56.400 0.069 0.000 0.836 195 E CB 0.058 29.788 29.700 0.050 0.000 0.763 195 E HN 0.538 nan 8.360 nan 0.000 0.491 196 D N -0.209 120.250 120.400 0.097 0.000 2.424 196 D HA 0.006 4.646 4.640 0.000 0.000 0.220 196 D C -0.127 176.258 176.300 0.141 0.000 1.150 196 D CA -0.213 53.853 54.000 0.110 0.000 0.831 196 D CB -0.253 40.594 40.800 0.079 0.000 0.981 196 D HN -0.222 nan 8.370 nan 0.000 0.500 197 T N 1.607 116.250 114.554 0.149 0.000 2.933 197 T HA -0.049 4.301 4.350 0.000 0.000 0.306 197 T C -0.247 174.520 174.700 0.112 0.000 1.045 197 T CA 0.052 62.204 62.100 0.088 0.000 1.143 197 T CB 0.194 69.057 68.868 -0.008 0.000 1.003 197 T HN 0.089 nan 8.240 nan 0.000 0.540 198 F N 4.158 123.985 119.950 -0.204 0.000 2.427 198 F HA 0.535 5.062 4.527 0.000 0.000 0.352 198 F C -0.909 174.639 175.800 -0.421 0.000 1.100 198 F CA -1.807 56.089 58.000 -0.174 0.000 1.191 198 F CB -0.054 38.870 39.000 -0.127 0.000 1.128 198 F HN 0.401 nan 8.300 nan 0.000 0.533 199 F N 6.864 126.554 119.950 -0.434 0.000 2.562 199 F HA 0.493 5.020 4.527 0.000 0.000 0.319 199 F C -2.123 173.344 175.800 -0.555 0.000 1.154 199 F CA -1.176 56.544 58.000 -0.466 0.000 0.931 199 F CB 1.422 40.301 39.000 -0.201 0.000 1.198 199 F HN 0.388 nan 8.300 nan 0.000 0.444 200 P HA 0.768 nan 4.420 nan 0.000 0.321 200 P C -1.290 175.978 177.300 -0.053 0.000 1.277 200 P CA -0.700 62.260 63.100 -0.233 0.000 0.839 200 P CB 2.801 34.326 31.700 -0.293 0.000 1.352 201 S N 0.000 115.696 115.700 -0.006 0.000 2.498 201 S HA 0.000 4.470 4.470 0.000 0.000 0.327 201 S CA 0.000 58.209 58.200 0.015 0.000 1.107 201 S CB 0.000 63.206 63.200 0.009 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517