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_A 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 SP 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 -0.287 115.440 115.700 0.044 0.000 2.776 2 S HA 0.826 5.296 4.470 0.000 0.000 0.292 2 S C -1.136 173.503 174.600 0.066 0.000 1.187 2 S CA -0.610 57.614 58.200 0.040 0.000 0.834 2 S CB 2.369 65.589 63.200 0.033 0.000 1.199 2 S HN 0.045 nan 8.310 nan 0.000 0.514 3 V N 1.037 120.982 119.914 0.052 0.000 2.656 3 V HA 0.748 4.868 4.120 0.000 0.000 0.307 3 V C -0.769 175.365 176.094 0.067 0.000 1.051 3 V CA -0.386 61.955 62.300 0.068 0.000 0.893 3 V CB 1.858 33.688 31.823 0.011 0.000 0.999 3 V HN 1.057 nan 8.190 nan 0.000 0.426 4 T N 4.165 118.769 114.554 0.083 0.000 2.841 4 T HA 0.477 4.827 4.350 0.000 0.000 0.285 4 T C -0.771 173.994 174.700 0.108 0.000 0.991 4 T CA -0.597 61.552 62.100 0.082 0.000 0.966 4 T CB 1.500 70.411 68.868 0.070 0.000 0.962 4 T HN 0.659 nan 8.240 nan 0.000 0.438 5 Q N 1.697 121.559 119.800 0.103 0.000 2.325 5 Q HA 0.335 4.675 4.340 0.000 0.000 0.262 5 Q C 0.813 176.885 176.000 0.120 0.000 0.968 5 Q CA -0.579 55.307 55.803 0.138 0.000 0.877 5 Q CB 1.569 30.384 28.738 0.128 0.000 1.253 5 Q HN 0.627 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 -0.205 4.146 4.350 0.000 0.000 0.266 6 T C 0.552 175.290 174.700 0.063 0.000 1.071 6 T CA 1.628 63.777 62.100 0.082 0.000 1.172 6 T CB 0.042 68.937 68.868 0.045 0.000 0.864 6 T HN 0.504 nan 8.240 nan 0.000 0.421 7 E N -0.487 119.764 120.200 0.086 0.000 4.471 7 E HA 0.467 4.817 4.350 0.000 0.000 0.438 7 E C 1.520 178.152 176.600 0.054 0.000 1.497 7 E CA 0.736 57.174 56.400 0.063 0.000 2.657 7 E CB -0.155 29.589 29.700 0.073 0.000 1.488 7 E HN 0.409 nan 8.360 nan 0.000 0.743 8 G N -1.515 107.311 108.800 0.043 0.000 4.397 8 G HA2 -0.004 3.956 3.960 0.000 0.000 0.149 8 G HA3 -0.004 3.956 3.960 0.000 0.000 0.149 8 G C -0.397 174.514 174.900 0.020 0.000 0.854 8 G CA -0.111 45.005 45.100 0.027 0.000 0.842 8 G HN 0.238 nan 8.290 nan 0.000 0.432 9 N N 0.255 118.972 118.700 0.028 0.000 2.537 9 N HA 0.497 5.237 4.740 0.000 0.000 0.281 9 N C -1.797 173.733 175.510 0.033 0.000 1.097 9 N CA 0.027 53.094 53.050 0.028 0.000 0.964 9 N CB 2.627 41.128 38.487 0.024 0.000 1.588 9 N HN -0.028 nan 8.380 nan 0.000 0.511 10 V N 1.320 121.257 119.914 0.038 0.000 2.638 10 V HA 0.891 5.011 4.120 0.000 0.000 0.306 10 V C -0.492 175.625 176.094 0.038 0.000 1.052 10 V CA -0.755 61.566 62.300 0.035 0.000 0.885 10 V CB 1.567 33.407 31.823 0.027 0.000 0.999 10 V HN 0.785 nan 8.190 nan 0.000 0.424 11 A N 5.383 128.223 122.820 0.033 0.000 2.393 11 A HA 1.039 5.359 4.320 0.000 0.000 0.306 11 A C -1.382 176.221 177.584 0.031 0.000 1.050 11 A CA -0.474 51.584 52.037 0.036 0.000 0.724 11 A CB 1.599 20.621 19.000 0.037 0.000 1.248 11 A HN 1.193 nan 8.150 nan 0.000 0.424 12 L N -0.967 120.274 121.223 0.031 0.000 2.775 12 L HA 0.731 5.071 4.340 0.000 0.000 0.263 12 L C -0.200 176.686 176.870 0.026 0.000 1.017 12 L CA -0.711 54.144 54.840 0.026 0.000 0.891 12 L CB 0.879 42.950 42.059 0.020 0.000 1.482 12 L HN 0.370 nan 8.230 nan 0.000 0.410 13 S N -0.510 115.204 115.700 0.023 0.000 2.584 13 S HA 0.345 4.815 4.470 0.000 0.000 0.273 13 S C -0.085 174.524 174.600 0.014 0.000 1.311 13 S CA -0.468 57.743 58.200 0.019 0.000 1.034 13 S CB 0.808 64.019 63.200 0.018 0.000 0.939 13 S HN 0.726 nan 8.310 nan 0.000 0.513 14 E N 1.234 121.439 120.200 0.009 0.000 2.481 14 E HA -0.077 4.273 4.350 0.000 0.000 0.263 14 E C -0.261 176.340 176.600 0.002 0.000 0.992 14 E CA 0.352 56.754 56.400 0.004 0.000 0.938 14 E CB 0.202 29.901 29.700 -0.002 0.000 0.933 14 E HN 0.510 nan 8.360 nan 0.000 0.453 15 E N 1.169 121.367 120.200 -0.004 0.000 3.303 15 E HA -0.174 4.176 4.350 0.000 0.000 0.302 15 E C -1.064 175.544 176.600 0.013 0.000 0.902 15 E CA 0.945 57.343 56.400 -0.003 0.000 1.042 15 E CB -1.405 28.292 29.700 -0.004 0.000 1.528 15 E HN 0.531 nan 8.360 nan 0.000 0.424 16 D N -0.896 119.516 120.400 0.021 0.000 2.478 16 D HA 0.429 5.069 4.640 0.000 0.000 0.263 16 D C -0.001 176.358 176.300 0.098 0.000 1.153 16 D CA -0.498 53.535 54.000 0.055 0.000 1.038 16 D CB 0.395 41.221 40.800 0.044 0.000 1.120 16 D HN -0.095 nan 8.370 nan 0.000 0.564 17 F N 1.493 121.408 119.950 -0.058 0.000 2.404 17 F HA 0.331 4.858 4.527 0.000 0.000 0.345 17 F C -0.635 175.118 175.800 -0.078 0.000 1.110 17 F CA -0.792 57.162 58.000 -0.077 0.000 1.130 17 F CB 0.599 39.562 39.000 -0.061 0.000 1.129 17 F HN -0.048 nan 8.300 nan 0.000 0.500 18 L N 6.056 126.883 121.223 -0.661 0.000 2.307 18 L HA 0.605 4.945 4.340 0.000 0.000 0.284 18 L C -1.266 175.127 176.870 -0.794 0.000 1.023 18 L CA -0.074 54.430 54.840 -0.559 0.000 0.810 18 L CB 1.471 43.312 42.059 -0.363 0.000 1.231 18 L HN 0.719 nan 8.230 nan 0.000 0.423 19 T N 6.496 120.741 114.554 -0.514 0.000 3.170 19 T HA 0.485 4.835 4.350 0.000 0.000 0.315 19 T C -0.319 174.195 174.700 -0.310 0.000 0.967 19 T CA -0.212 61.607 62.100 -0.468 0.000 1.024 19 T CB 0.918 69.544 68.868 -0.403 0.000 1.018 19 T HN 0.435 nan 8.240 nan 0.000 0.449 20 I N 3.613 123.995 120.570 -0.313 0.000 2.359 20 I HA 0.332 4.502 4.170 0.000 0.000 0.284 20 I C -0.031 176.086 176.117 0.000 0.000 1.018 20 I CA -0.897 60.341 61.300 -0.104 0.000 1.173 20 I CB 0.754 38.700 38.000 -0.089 0.000 1.326 20 I HN 0.606 nan 8.210 nan 0.000 0.462 21 H N 4.182 123.285 119.070 0.056 0.000 2.790 21 H HA 0.270 4.826 4.556 0.000 0.000 0.358 21 H C -0.240 175.328 175.328 0.400 0.000 1.103 21 H CA 0.097 56.211 56.048 0.110 0.000 1.426 21 H CB 1.016 30.661 29.762 -0.195 0.000 1.424 21 H HN 0.593 nan 8.280 nan 0.000 0.599 22 c N 4.571 123.630 118.600 0.764 0.000 2.752 22 c HA 0.441 5.011 4.570 0.000 0.000 0.360 22 c C -1.360 172.958 174.090 0.380 0.000 1.081 22 c CA -0.648 55.953 56.329 0.453 0.000 1.272 22 c CB 0.040 42.767 42.510 0.361 0.000 1.754 22 c HN 0.890 nan 8.230 nan 0.000 0.483 23 N N 3.144 122.003 118.700 0.265 0.000 2.292 23 N HA 0.683 5.423 4.740 0.000 0.000 0.303 23 N C -1.472 174.127 175.510 0.149 0.000 1.140 23 N CA -0.186 52.962 53.050 0.163 0.000 0.788 23 N CB 2.272 40.823 38.487 0.106 0.000 1.361 23 N HN 0.844 nan 8.380 nan 0.000 0.489 24 Y N -2.020 118.283 120.300 0.005 0.000 2.677 24 Y HA 0.696 5.246 4.550 0.000 0.000 0.334 24 Y C -0.843 175.046 175.900 -0.018 0.000 1.154 24 Y CA -1.111 56.976 58.100 -0.022 0.000 1.070 24 Y CB 1.437 39.857 38.460 -0.067 0.000 1.294 24 Y HN 0.334 nan 8.280 nan 0.000 0.475 25 S N 1.345 117.133 115.700 0.147 0.000 2.776 25 S HA 0.858 5.328 4.470 0.000 0.000 0.284 25 S C -1.445 173.251 174.600 0.160 0.000 1.160 25 S CA 0.136 58.377 58.200 0.069 0.000 1.051 25 S CB 0.146 63.357 63.200 0.018 0.000 1.037 25 S HN 1.381 nan 8.310 nan 0.000 0.485 26 A N 2.740 125.673 122.820 0.188 0.000 2.469 26 A HA 0.756 5.076 4.320 0.000 0.000 0.299 26 A C 0.865 178.502 177.584 0.088 0.000 1.098 26 A CA -0.176 51.944 52.037 0.139 0.000 0.737 26 A CB 1.339 20.435 19.000 0.161 0.000 1.312 26 A HN 1.304 nan 8.150 nan 0.000 0.414 27 S N 0.541 116.279 115.700 0.063 0.000 2.470 27 S HA 0.317 4.787 4.470 0.000 0.000 0.225 27 S C 1.024 175.658 174.600 0.057 0.000 1.006 27 S CA 0.903 59.132 58.200 0.048 0.000 0.934 27 S CB -0.180 63.041 63.200 0.035 0.000 0.778 27 S HN 1.432 nan 8.310 nan 0.000 0.517 28 G N -0.347 108.499 108.800 0.077 0.000 3.135 28 G HA2 0.498 4.458 3.960 0.000 0.000 0.159 28 G HA3 0.498 4.458 3.960 0.000 0.000 0.159 28 G C -1.381 173.614 174.900 0.158 0.000 1.244 28 G CA -0.934 44.229 45.100 0.104 0.000 0.965 28 G HN 0.342 nan 8.290 nan 0.000 0.599 29 Y N 2.651 122.981 120.300 0.050 0.000 2.915 29 Y HA 0.386 4.936 4.550 0.000 0.000 0.350 29 Y C -1.762 174.172 175.900 0.055 0.000 1.061 29 Y CA -2.087 56.050 58.100 0.063 0.000 1.179 29 Y CB 0.892 39.364 38.460 0.019 0.000 1.180 29 Y HN 0.266 nan 8.280 nan 0.000 0.605 30 P HA 0.169 nan 4.420 nan 0.000 0.272 30 P C -0.861 176.543 177.300 0.174 0.000 1.223 30 P CA -0.225 62.956 63.100 0.135 0.000 0.784 30 P CB 1.453 33.145 31.700 -0.013 0.000 0.923 31 A N 3.270 126.169 122.820 0.132 0.000 2.289 31 A HA 0.472 4.792 4.320 0.000 0.000 0.298 31 A C 0.264 177.895 177.584 0.077 0.000 1.208 31 A CA -0.735 51.392 52.037 0.150 0.000 0.845 31 A CB -0.175 18.959 19.000 0.223 0.000 1.125 31 A HN 0.527 nan 8.150 nan 0.000 0.517 32 L N 2.638 123.726 121.223 -0.225 0.000 2.292 32 L HA 0.551 4.891 4.340 0.000 0.000 0.284 32 L C -0.699 176.156 176.870 -0.025 0.000 1.065 32 L CA -0.176 54.413 54.840 -0.419 0.000 0.806 32 L CB 0.733 41.929 42.059 -1.437 0.000 1.175 32 L HN 0.656 nan 8.230 nan 0.000 0.431 33 F N 0.489 120.470 119.950 0.053 0.000 2.661 33 F HA 0.582 5.109 4.527 0.000 0.000 0.347 33 F C -0.688 175.116 175.800 0.007 0.000 1.086 33 F CA -0.862 57.272 58.000 0.223 0.000 1.016 33 F CB 1.630 40.807 39.000 0.294 0.000 1.368 33 F HN 0.283 nan 8.300 nan 0.000 0.505 34 W N 0.243 121.612 121.300 0.115 0.000 3.259 34 W HA 0.572 5.232 4.660 0.000 0.000 0.331 34 W C -1.727 174.725 176.519 -0.113 0.000 1.144 34 W CA -0.458 56.807 57.345 -0.133 0.000 1.227 34 W CB 1.452 30.445 29.460 -0.780 0.000 1.371 34 W HN 0.196 nan 8.180 nan 0.000 0.491 35 Y N 1.635 122.106 120.300 0.284 0.000 2.602 35 Y HA 0.777 5.327 4.550 0.000 0.000 0.342 35 Y C -0.558 175.460 175.900 0.196 0.000 1.029 35 Y CA -1.383 56.866 58.100 0.248 0.000 1.080 35 Y CB 2.070 40.736 38.460 0.343 0.000 1.284 35 Y HN 0.103 nan 8.280 nan 0.000 0.485 36 V N 2.038 122.041 119.914 0.149 0.000 2.841 36 V HA 0.536 4.656 4.120 0.000 0.000 0.310 36 V C -1.675 174.260 176.094 -0.266 0.000 1.090 36 V CA -0.450 61.698 62.300 -0.253 0.000 0.930 36 V CB 2.029 33.540 31.823 -0.519 0.000 1.014 36 V HN 0.849 nan 8.190 nan 0.000 0.425 37 Q N 4.867 124.432 119.800 -0.392 0.000 2.309 37 Q HA 0.486 4.826 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 -0.590 55.075 55.803 -0.230 0.000 0.758 37 Q CB 1.627 30.361 28.738 -0.007 0.000 1.247 37 Q HN 0.780 nan 8.270 nan 0.000 0.455 38 Y N 4.262 124.525 120.300 -0.061 0.000 2.304 38 Y HA 0.289 4.839 4.550 0.000 0.000 0.328 38 Y C -1.701 174.181 175.900 -0.029 0.000 1.123 38 Y CA -2.070 55.997 58.100 -0.056 0.000 1.218 38 Y CB 0.483 38.925 38.460 -0.030 0.000 1.207 38 Y HN 0.529 nan 8.280 nan 0.000 0.495 39 P HA -0.081 nan 4.420 nan 0.000 0.257 39 P C 0.556 177.897 177.300 0.067 0.000 1.162 39 P CA 1.413 64.553 63.100 0.066 0.000 0.762 39 P CB 0.224 31.960 31.700 0.059 0.000 0.753 40 G N 2.192 111.020 108.800 0.046 0.000 2.165 40 G HA2 -0.131 3.829 3.960 0.000 0.000 0.226 40 G HA3 -0.131 3.829 3.960 0.000 0.000 0.226 40 G C -0.281 174.642 174.900 0.039 0.000 1.035 40 G CA 0.229 45.351 45.100 0.036 0.000 0.744 40 G HN 0.854 nan 8.290 nan 0.000 0.501 41 E N -2.179 118.046 120.200 0.043 0.000 2.429 41 E HA 0.597 4.947 4.350 0.000 0.000 0.277 41 E C 0.400 177.019 176.600 0.032 0.000 1.130 41 E CA -0.735 55.691 56.400 0.044 0.000 0.875 41 E CB -0.006 29.738 29.700 0.073 0.000 1.443 41 E HN 1.086 nan 8.360 nan 0.000 0.444 42 G N 0.373 109.189 108.800 0.027 0.000 2.572 42 G HA2 0.509 4.469 3.960 0.000 0.000 0.261 42 G HA3 0.509 4.469 3.960 0.000 0.000 0.261 42 G C -2.228 172.688 174.900 0.026 0.000 1.197 42 G CA -1.228 43.872 45.100 0.001 0.000 0.870 42 G HN 0.433 nan 8.290 nan 0.000 0.548 43 P HA 0.169 nan 4.420 nan 0.000 0.280 43 P C -0.782 176.639 177.300 0.201 0.000 1.244 43 P CA -0.025 63.108 63.100 0.056 0.000 0.784 43 P CB 1.257 32.907 31.700 -0.084 0.000 0.913 44 Q N 2.151 122.102 119.800 0.252 0.000 2.399 44 Q HA 0.484 4.824 4.340 0.000 0.000 0.276 44 Q C -0.713 175.443 176.000 0.259 0.000 1.098 44 Q CA -1.050 54.934 55.803 0.303 0.000 0.827 44 Q CB 1.042 29.915 28.738 0.226 0.000 1.386 44 Q HN 0.244 nan 8.270 nan 0.000 0.443 45 F N 1.762 121.704 119.950 -0.015 0.000 2.607 45 F HA 0.021 4.548 4.527 0.000 0.000 0.374 45 F C -0.048 175.652 175.800 -0.167 0.000 1.104 45 F CA -0.094 57.673 58.000 -0.389 0.000 1.296 45 F CB 0.713 39.615 39.000 -0.163 0.000 1.085 45 F HN 0.730 nan 8.300 nan 0.000 0.584 46 L N 6.668 127.304 121.223 -0.978 0.000 2.453 46 L HA 0.443 4.783 4.340 0.000 0.000 0.190 46 L C -0.668 175.606 176.870 -0.994 0.000 1.093 46 L CA 0.875 55.291 54.840 -0.707 0.000 0.834 46 L CB -0.083 41.685 42.059 -0.485 0.000 1.090 46 L HN 0.692 nan 8.230 nan 0.000 0.489 47 F N -1.602 117.635 119.950 -1.188 0.000 2.900 47 F HA 0.536 5.063 4.527 0.000 0.000 0.321 47 F C -0.823 174.896 175.800 -0.134 0.000 1.160 47 F CA -1.394 56.170 58.000 -0.726 0.000 0.890 47 F CB 0.401 39.253 39.000 -0.246 0.000 1.334 47 F HN 0.119 nan 8.300 nan 0.000 0.459 48 R N 2.124 122.905 120.500 0.468 0.000 2.831 48 R HA 0.985 5.325 4.340 0.000 0.000 0.266 48 R C -2.153 174.302 176.300 0.259 0.000 1.051 48 R CA -0.899 55.272 56.100 0.118 0.000 0.943 48 R CB 1.965 31.861 30.300 -0.674 0.000 1.228 48 R HN 1.707 nan 8.270 nan 0.000 0.467 49 A N 0.709 123.573 122.820 0.073 0.000 2.476 49 A HA 0.413 4.733 4.320 0.000 0.000 0.280 49 A C -0.439 177.194 177.584 0.082 0.000 1.081 49 A CA -0.782 51.336 52.037 0.135 0.000 0.753 49 A CB 1.935 21.081 19.000 0.243 0.000 1.248 49 A HN 0.719 nan 8.150 nan 0.000 0.424 50 S N 1.058 116.780 115.700 0.036 0.000 2.496 50 S HA 0.096 4.566 4.470 0.000 0.000 0.224 50 S C 0.788 175.319 174.600 -0.116 0.000 0.996 50 S CA 1.018 59.212 58.200 -0.009 0.000 0.927 50 S CB -0.180 62.987 63.200 -0.054 0.000 0.774 50 S HN 0.888 nan 8.310 nan 0.000 0.524 51 R N -0.036 120.325 120.500 -0.231 0.000 2.728 51 R HA 0.337 4.677 4.340 0.000 0.000 0.274 51 R C -2.053 173.869 176.300 -0.630 0.000 1.032 51 R CA -0.988 54.764 56.100 -0.580 0.000 0.866 51 R CB 0.104 30.134 30.300 -0.450 0.000 1.263 51 R HN -0.120 nan 8.270 nan 0.000 0.475 52 D N 0.879 120.896 120.400 -0.638 0.000 2.694 52 D HA -0.085 4.555 4.640 0.000 0.000 0.223 52 D C 0.073 176.340 176.300 -0.054 0.000 1.158 52 D CA 1.413 55.254 54.000 -0.264 0.000 0.859 52 D CB 0.544 41.313 40.800 -0.052 0.000 1.210 52 D HN 0.653 nan 8.370 nan 0.000 0.506 53 K N -0.477 119.965 120.400 0.070 0.000 3.580 53 K HA -0.295 4.025 4.320 0.000 0.000 0.288 53 K C 0.267 176.922 176.600 0.092 0.000 1.160 53 K CA 1.786 58.125 56.287 0.086 0.000 1.053 53 K CB -1.081 31.447 32.500 0.047 0.000 1.362 53 K HN 0.688 nan 8.250 nan 0.000 0.436 54 E N 1.078 121.324 120.200 0.077 0.000 2.418 54 E HA 0.056 4.406 4.350 0.000 0.000 0.261 54 E C -0.459 176.236 176.600 0.159 0.000 1.070 54 E CA 0.194 56.645 56.400 0.086 0.000 0.931 54 E CB 0.545 30.279 29.700 0.056 0.000 0.954 54 E HN 0.161 nan 8.360 nan 0.000 0.439 55 K N 1.593 122.061 120.400 0.113 0.000 2.397 55 K HA 0.467 4.787 4.320 0.000 0.000 0.253 55 K C -0.967 175.655 176.600 0.037 0.000 0.932 55 K CA -0.632 55.718 56.287 0.106 0.000 0.795 55 K CB 1.749 34.270 32.500 0.035 0.000 1.159 55 K HN 0.552 nan 8.250 nan 0.000 0.424 56 G N 1.247 110.055 108.800 0.013 0.000 2.388 56 G HA2 0.554 4.514 3.960 0.000 0.000 0.330 56 G HA3 0.554 4.514 3.960 0.000 0.000 0.330 56 G C -1.058 173.181 174.900 -1.102 0.000 1.142 56 G CA -0.502 44.439 45.100 -0.266 0.000 0.908 56 G HN 0.616 nan 8.290 nan 0.000 0.473 57 S N -0.844 114.246 115.700 -1.017 0.000 2.570 57 S HA 0.847 5.317 4.470 0.000 0.000 0.270 57 S C -0.822 173.539 174.600 -0.399 0.000 1.149 57 S CA -0.637 57.039 58.200 -0.873 0.000 0.837 57 S CB 2.008 64.971 63.200 -0.395 0.000 1.124 57 S HN 1.636 nan 8.310 nan 0.000 0.465 58 S N 0.248 115.865 115.700 -0.140 0.000 2.669 58 S HA 0.426 4.896 4.470 0.000 0.000 0.304 58 S C -0.605 174.103 174.600 0.180 0.000 1.021 58 S CA -0.566 57.680 58.200 0.077 0.000 0.854 58 S CB 0.655 63.960 63.200 0.175 0.000 1.048 58 S HN 1.080 nan 8.310 nan 0.000 0.452 59 R N 2.356 122.934 120.500 0.130 0.000 3.610 59 R HA -0.255 4.085 4.340 0.000 0.000 0.274 59 R C 1.217 177.551 176.300 0.055 0.000 1.123 59 R CA 1.375 57.563 56.100 0.147 0.000 0.747 59 R CB -1.999 28.463 30.300 0.270 0.000 1.149 59 R HN 1.837 nan 8.270 nan 0.000 0.471 60 G N -1.571 107.198 108.800 -0.051 0.000 2.258 60 G HA2 -0.330 3.630 3.960 0.000 0.000 0.233 60 G HA3 -0.330 3.630 3.960 0.000 0.000 0.233 60 G C 0.174 174.875 174.900 -0.331 0.000 1.006 60 G CA 0.120 45.086 45.100 -0.224 0.000 0.620 60 G HN 0.252 nan 8.290 nan 0.000 0.511 61 F N 2.115 122.002 119.950 -0.105 0.000 2.375 61 F HA 0.604 5.131 4.527 0.000 0.000 0.333 61 F C 0.740 176.390 175.800 -0.250 0.000 1.104 61 F CA 0.273 58.184 58.000 -0.148 0.000 1.149 61 F CB 1.320 40.279 39.000 -0.068 0.000 1.190 61 F HN 0.458 nan 8.300 nan 0.000 0.533 62 E N 1.094 121.210 120.200 -0.140 0.000 2.390 62 E HA 0.835 5.185 4.350 0.000 0.000 0.280 62 E C -1.948 174.504 176.600 -0.247 0.000 0.992 62 E CA -1.310 54.846 56.400 -0.408 0.000 0.790 62 E CB 1.860 31.395 29.700 -0.276 0.000 1.248 62 E HN 0.697 nan 8.360 nan 0.000 0.447 63 A N 1.252 123.926 122.820 -0.243 0.000 2.572 63 A HA 0.782 5.102 4.320 0.000 0.000 0.295 63 A C -1.037 176.660 177.584 0.187 0.000 1.072 63 A CA -0.769 51.218 52.037 -0.084 0.000 0.691 63 A CB 2.260 20.991 19.000 -0.449 0.000 1.291 63 A HN 0.484 nan 8.150 nan 0.000 0.404 64 T N 1.165 115.899 114.554 0.301 0.000 2.807 64 T HA 0.408 4.759 4.350 0.000 0.000 0.279 64 T C -0.848 174.168 174.700 0.526 0.000 0.993 64 T CA 0.002 62.327 62.100 0.375 0.000 0.970 64 T CB 0.648 69.644 68.868 0.214 0.000 0.950 64 T HN 0.457 nan 8.240 nan 0.000 0.441 65 Y N 3.410 123.895 120.300 0.308 0.000 2.537 65 Y HA 0.166 4.716 4.550 0.000 0.000 0.339 65 Y C 0.242 176.222 175.900 0.134 0.000 1.066 65 Y CA -0.294 57.879 58.100 0.123 0.000 1.357 65 Y CB 0.325 38.768 38.460 -0.028 0.000 1.175 65 Y HN 0.494 nan 8.280 nan 0.000 0.525 66 D N 6.596 127.269 120.400 0.456 0.000 2.462 66 D HA 0.091 4.731 4.640 0.000 0.000 0.249 66 D C 0.584 177.085 176.300 0.335 0.000 1.117 66 D CA -0.358 53.832 54.000 0.317 0.000 0.900 66 D CB 1.052 41.959 40.800 0.179 0.000 1.039 66 D HN 0.660 nan 8.370 nan 0.000 0.516 67 K N 2.018 122.620 120.400 0.337 0.000 2.148 67 K HA -0.061 4.259 4.320 0.000 0.000 0.204 67 K C 1.674 178.321 176.600 0.079 0.000 1.050 67 K CA 1.200 57.626 56.287 0.232 0.000 0.942 67 K CB -0.011 32.512 32.500 0.039 0.000 0.724 67 K HN 0.467 nan 8.250 nan 0.000 0.446 68 G N 0.305 109.146 108.800 0.069 0.000 2.511 68 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 68 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 68 G C 1.355 176.258 174.900 0.004 0.000 1.218 68 G CA 1.556 46.674 45.100 0.030 0.000 0.788 68 G HN 0.505 nan 8.290 nan 0.000 0.560 69 T N -0.924 113.641 114.554 0.019 0.000 3.206 69 T HA 0.222 4.572 4.350 0.000 0.000 0.253 69 T C 0.988 175.638 174.700 -0.083 0.000 1.042 69 T CA 1.065 63.162 62.100 -0.005 0.000 0.931 69 T CB -1.019 67.880 68.868 0.052 0.000 1.029 69 T HN 1.168 nan 8.240 nan 0.000 0.564 70 T N -0.259 114.206 114.554 -0.148 0.000 3.219 70 T HA -0.168 4.182 4.350 0.000 0.000 0.433 70 T C -0.011 174.492 174.700 -0.329 0.000 0.771 70 T CA 0.582 62.378 62.100 -0.507 0.000 2.178 70 T CB -2.684 65.616 68.868 -0.946 0.000 1.666 70 T HN 0.535 nan 8.240 nan 0.000 0.607 71 S N 0.775 116.490 115.700 0.026 0.000 2.667 71 S HA 0.852 5.322 4.470 0.000 0.000 0.292 71 S C -0.681 173.998 174.600 0.132 0.000 1.126 71 S CA -1.031 57.156 58.200 -0.021 0.000 0.881 71 S CB 2.049 65.053 63.200 -0.328 0.000 1.132 71 S HN 0.718 nan 8.310 nan 0.000 0.492 72 F N 2.047 121.879 119.950 -0.197 0.000 2.866 72 F HA 0.168 4.695 4.527 0.000 0.000 0.411 72 F C -0.850 175.113 175.800 0.272 0.000 1.271 72 F CA -0.628 57.396 58.000 0.040 0.000 1.136 72 F CB 0.262 39.292 39.000 0.052 0.000 2.430 72 F HN 0.613 nan 8.300 nan 0.000 0.544 73 H N 2.684 121.911 119.070 0.261 0.000 2.819 73 H HA 0.199 4.755 4.556 0.000 0.000 0.303 73 H C -0.037 175.206 175.328 -0.143 0.000 1.058 73 H CA -0.179 55.911 56.048 0.071 0.000 1.471 73 H CB 1.579 31.287 29.762 -0.090 0.000 1.480 73 H HN 0.389 nan 8.280 nan 0.000 0.517 74 L N 3.828 124.916 121.223 -0.226 0.000 2.452 74 L HA 0.260 4.600 4.340 0.000 0.000 0.267 74 L C 0.138 176.744 176.870 -0.441 0.000 1.188 74 L CA 0.332 54.753 54.840 -0.698 0.000 0.821 74 L CB 0.249 41.384 42.059 -1.540 0.000 1.102 74 L HN 0.647 nan 8.230 nan 0.000 0.470 75 R N 2.916 123.198 120.500 -0.363 0.000 2.579 75 R HA 0.406 4.746 4.340 0.000 0.000 0.260 75 R C -1.617 174.475 176.300 -0.346 0.000 1.103 75 R CA -0.905 54.964 56.100 -0.384 0.000 0.942 75 R CB 1.664 31.802 30.300 -0.271 0.000 1.251 75 R HN 0.622 nan 8.270 nan 0.000 0.450 76 K N 1.243 121.349 120.400 -0.490 0.000 2.464 76 K HA 0.566 4.886 4.320 0.000 0.000 0.253 76 K C 0.106 176.558 176.600 -0.246 0.000 0.933 76 K CA -0.306 55.703 56.287 -0.462 0.000 0.801 76 K CB 1.933 33.930 32.500 -0.838 0.000 1.271 76 K HN 0.606 nan 8.250 nan 0.000 0.430 77 A N 1.867 124.658 122.820 -0.048 0.000 1.828 77 A HA -0.045 4.275 4.320 0.000 0.000 0.215 77 A C 0.389 178.048 177.584 0.125 0.000 1.203 77 A CA 1.746 53.885 52.037 0.170 0.000 0.614 77 A CB -0.510 18.512 19.000 0.038 0.000 0.844 77 A HN 0.703 nan 8.150 nan 0.000 0.445 78 S N -0.987 114.696 115.700 -0.028 0.000 2.733 78 S HA 0.526 4.996 4.470 0.000 0.000 0.307 78 S C -0.641 173.898 174.600 -0.101 0.000 1.127 78 S CA -0.522 57.657 58.200 -0.035 0.000 1.097 78 S CB 0.844 64.028 63.200 -0.027 0.000 1.003 78 S HN 0.788 nan 8.310 nan 0.000 0.477 79 V N 3.369 123.221 119.914 -0.103 0.000 2.715 79 V HA 0.301 4.421 4.120 0.000 0.000 0.299 79 V C 0.192 176.259 176.094 -0.045 0.000 1.054 79 V CA 0.190 62.422 62.300 -0.113 0.000 1.077 79 V CB 1.323 33.099 31.823 -0.079 0.000 0.972 79 V HN 1.042 nan 8.190 nan 0.000 0.484 80 Q N 2.790 122.578 119.800 -0.020 0.000 2.204 80 Q HA 0.335 4.675 4.340 0.000 0.000 0.254 80 Q C 0.818 176.845 176.000 0.045 0.000 0.981 80 Q CA -0.245 55.564 55.803 0.010 0.000 0.897 80 Q CB 1.544 30.290 28.738 0.014 0.000 1.273 80 Q HN 0.929 nan 8.270 nan 0.000 0.464 81 E N -0.298 119.923 120.200 0.034 0.000 2.511 81 E HA -0.007 4.343 4.350 0.000 0.000 0.196 81 E C 0.433 177.075 176.600 0.070 0.000 1.066 81 E CA 0.899 57.325 56.400 0.043 0.000 0.871 81 E CB 0.247 29.953 29.700 0.011 0.000 0.863 81 E HN 0.366 nan 8.360 nan 0.000 0.520 82 S N 0.469 116.219 115.700 0.085 0.000 2.575 82 S HA 0.045 4.515 4.470 0.000 0.000 0.215 82 S C 0.231 174.965 174.600 0.224 0.000 0.966 82 S CA 0.090 58.354 58.200 0.107 0.000 0.911 82 S CB 0.112 63.348 63.200 0.060 0.000 0.780 82 S HN 0.266 nan 8.310 nan 0.000 0.514 83 D N 1.640 122.195 120.400 0.259 0.000 2.340 83 D HA 0.134 4.774 4.640 0.000 0.000 0.217 83 D C -0.163 176.354 176.300 0.362 0.000 1.081 83 D CA 0.152 54.400 54.000 0.413 0.000 0.842 83 D CB 0.295 41.374 40.800 0.465 0.000 0.934 83 D HN 0.137 nan 8.370 nan 0.000 0.511 84 S N 0.865 116.708 115.700 0.239 0.000 2.488 84 S HA 0.540 5.010 4.470 0.000 0.000 0.278 84 S C 0.368 175.024 174.600 0.092 0.000 1.259 84 S CA -0.291 58.005 58.200 0.161 0.000 1.061 84 S CB 1.078 64.345 63.200 0.113 0.000 0.910 84 S HN 0.379 nan 8.310 nan 0.000 0.491 85 A N 3.096 125.889 122.820 -0.045 0.000 2.361 85 A HA 0.562 4.882 4.320 0.000 0.000 0.297 85 A C -1.508 175.830 177.584 -0.409 0.000 1.036 85 A CA -0.785 51.081 52.037 -0.285 0.000 0.589 85 A CB 0.365 18.988 19.000 -0.629 0.000 1.418 85 A HN 0.529 nan 8.150 nan 0.000 0.539 86 V N 0.666 120.292 119.914 -0.480 0.000 2.427 86 V HA 0.538 4.658 4.120 0.000 0.000 0.286 86 V C -1.236 174.496 176.094 -0.604 0.000 1.034 86 V CA -0.132 61.915 62.300 -0.422 0.000 0.893 86 V CB 0.729 32.378 31.823 -0.291 0.000 0.982 86 V HN 0.638 nan 8.190 nan 0.000 0.452 87 Y N 3.989 124.159 120.300 -0.217 0.000 2.328 87 Y HA 0.613 5.164 4.550 0.000 0.000 0.337 87 Y C -0.385 175.518 175.900 0.005 0.000 0.966 87 Y CA -0.638 57.454 58.100 -0.014 0.000 1.136 87 Y CB 1.319 39.805 38.460 0.044 0.000 1.170 87 Y HN 0.533 nan 8.280 nan 0.000 0.470 88 Y N 1.294 121.801 120.300 0.343 0.000 2.420 88 Y HA 0.499 5.049 4.550 0.000 0.000 0.334 88 Y C -0.114 175.681 175.900 -0.175 0.000 1.094 88 Y CA -0.926 57.280 58.100 0.177 0.000 1.126 88 Y CB 1.532 40.169 38.460 0.295 0.000 1.217 88 Y HN 0.570 nan 8.280 nan 0.000 0.462 89 c N 3.277 121.673 118.600 -0.341 0.000 2.303 89 c HA 0.919 5.489 4.570 0.000 0.000 0.326 89 c C 0.010 173.883 174.090 -0.362 0.000 1.285 89 c CA -0.278 55.541 56.329 -0.850 0.000 1.675 89 c CB -1.392 40.637 42.510 -0.802 0.000 2.289 89 c HN 0.874 nan 8.230 nan 0.000 0.512 90 A N 5.507 128.121 122.820 -0.343 0.000 2.386 90 A HA 0.923 5.243 4.320 0.000 0.000 0.308 90 A C -1.355 176.063 177.584 -0.275 0.000 1.128 90 A CA -0.653 51.106 52.037 -0.464 0.000 0.789 90 A CB 1.261 19.789 19.000 -0.787 0.000 1.325 90 A HN 1.196 nan 8.150 nan 0.000 0.437 91 L N 0.667 121.689 121.223 -0.336 0.000 2.445 91 L HA 0.777 5.117 4.340 0.000 0.000 0.262 91 L C -1.840 174.906 176.870 -0.207 0.000 0.974 91 L CA -0.763 53.947 54.840 -0.217 0.000 0.822 91 L CB 2.212 44.148 42.059 -0.206 0.000 1.339 91 L HN 0.474 nan 8.230 nan 0.000 0.409 92 V N 5.211 125.065 119.914 -0.101 0.000 2.378 92 V HA 0.393 4.513 4.120 0.000 0.000 0.288 92 V C 0.162 176.234 176.094 -0.037 0.000 1.016 92 V CA -0.348 61.897 62.300 -0.092 0.000 0.840 92 V CB 1.517 33.319 31.823 -0.036 0.000 0.994 92 V HN 0.562 nan 8.190 nan 0.000 0.431 93 I N 4.543 125.085 120.570 -0.047 0.000 2.278 93 I HA 0.078 4.248 4.170 0.000 0.000 0.296 93 I C 1.777 177.889 176.117 -0.008 0.000 1.121 93 I CA 0.105 61.396 61.300 -0.015 0.000 1.267 93 I CB 1.235 39.224 38.000 -0.019 0.000 1.447 93 I HN 0.860 nan 8.210 nan 0.000 0.509 94 S N 3.776 119.483 115.700 0.011 0.000 2.400 94 S HA -0.212 4.258 4.470 0.000 0.000 0.232 94 S C 1.607 176.210 174.600 0.005 0.000 1.025 94 S CA 1.107 59.314 58.200 0.011 0.000 0.993 94 S CB -0.235 62.979 63.200 0.022 0.000 0.808 94 S HN 0.656 nan 8.310 nan 0.000 0.478 95 N N 1.824 120.529 118.700 0.007 0.000 2.223 95 N HA -0.046 4.694 4.740 0.000 0.000 0.185 95 N C 1.643 177.152 175.510 -0.002 0.000 1.016 95 N CA 1.898 54.951 53.050 0.004 0.000 0.863 95 N CB -0.432 38.060 38.487 0.009 0.000 0.983 95 N HN 0.876 nan 8.380 nan 0.000 0.429 96 T N -4.522 110.027 114.554 -0.008 0.000 3.058 96 T HA 0.198 4.548 4.350 0.000 0.000 0.278 96 T C 0.284 174.972 174.700 -0.021 0.000 0.974 96 T CA -0.344 61.748 62.100 -0.013 0.000 0.893 96 T CB 0.069 68.929 68.868 -0.013 0.000 1.138 96 T HN -0.051 nan 8.240 nan 0.000 0.529 97 N N 1.338 120.023 118.700 -0.024 0.000 2.735 97 N HA -0.145 4.595 4.740 0.000 0.000 0.248 97 N C -0.839 174.639 175.510 -0.055 0.000 1.083 97 N CA 0.650 53.678 53.050 -0.037 0.000 0.703 97 N CB -1.177 37.292 38.487 -0.031 0.000 1.005 97 N HN 0.674 nan 8.380 nan 0.000 0.550 98 K N -0.482 119.884 120.400 -0.056 0.000 2.110 98 K HA 0.584 4.904 4.320 0.000 0.000 0.263 98 K C -0.338 176.196 176.600 -0.110 0.000 0.975 98 K CA -0.789 55.457 56.287 -0.068 0.000 0.895 98 K CB 1.767 34.239 32.500 -0.048 0.000 1.060 98 K HN -0.084 nan 8.250 nan 0.000 0.448 99 V N 2.936 122.766 119.914 -0.140 0.000 2.378 99 V HA 0.216 4.336 4.120 0.000 0.000 0.288 99 V C -0.396 175.559 176.094 -0.232 0.000 1.016 99 V CA -1.005 61.139 62.300 -0.260 0.000 0.840 99 V CB 1.536 33.140 31.823 -0.366 0.000 0.994 99 V HN 0.442 nan 8.190 nan 0.000 0.431 100 V N 5.595 125.350 119.914 -0.264 0.000 2.407 100 V HA 0.478 4.599 4.120 0.000 0.000 0.278 100 V C -0.292 175.624 176.094 -0.298 0.000 1.037 100 V CA -0.302 61.900 62.300 -0.164 0.000 0.900 100 V CB 1.022 32.786 31.823 -0.098 0.000 0.983 100 V HN 0.616 nan 8.190 nan 0.000 0.459 101 F N 2.133 122.005 119.950 -0.129 0.000 2.440 101 F HA 0.730 5.257 4.527 0.000 0.000 0.328 101 F C 1.125 176.911 175.800 -0.022 0.000 1.070 101 F CA 0.045 57.976 58.000 -0.116 0.000 1.011 101 F CB 1.413 40.290 39.000 -0.205 0.000 1.226 101 F HN 0.607 nan 8.300 nan 0.000 0.491 102 G N 0.135 109.069 108.800 0.223 0.000 2.525 102 G HA2 0.296 4.256 3.960 0.000 0.000 0.287 102 G HA3 0.296 4.256 3.960 0.000 0.000 0.287 102 G C 0.607 175.658 174.900 0.253 0.000 1.350 102 G CA -0.341 44.856 45.100 0.163 0.000 1.039 102 G HN 0.594 nan 8.290 nan 0.000 0.513 103 T N -0.255 114.394 114.554 0.157 0.000 2.857 103 T HA 0.324 4.674 4.350 0.000 0.000 0.266 103 T C 1.128 175.878 174.700 0.084 0.000 1.048 103 T CA 1.644 63.825 62.100 0.135 0.000 1.139 103 T CB -0.571 68.341 68.868 0.073 0.000 0.874 103 T HN 1.889 nan 8.240 nan 0.000 0.455 104 G N 0.555 109.318 108.800 -0.062 0.000 2.911 104 G HA2 -0.012 3.948 3.960 0.000 0.000 0.686 104 G HA3 -0.012 3.948 3.960 0.000 0.000 0.686 104 G C -0.561 174.208 174.900 -0.218 0.000 1.136 104 G CA -0.798 44.011 45.100 -0.484 0.000 0.764 104 G HN 0.251 nan 8.290 nan 0.000 0.626 105 T N 2.300 116.770 114.554 -0.139 0.000 2.807 105 T HA 0.609 4.959 4.350 0.000 0.000 0.279 105 T C 0.515 175.205 174.700 -0.017 0.000 0.993 105 T CA -0.594 61.500 62.100 -0.011 0.000 0.970 105 T CB 1.560 70.486 68.868 0.096 0.000 0.950 105 T HN 0.683 nan 8.240 nan 0.000 0.441 106 R N 2.706 123.199 120.500 -0.013 0.000 2.254 106 R HA 0.490 4.830 4.340 0.000 0.000 0.318 106 R C -1.140 175.192 176.300 0.053 0.000 1.031 106 R CA -0.738 55.357 56.100 -0.008 0.000 0.905 106 R CB 0.396 30.687 30.300 -0.014 0.000 1.050 106 R HN 0.352 nan 8.270 nan 0.000 0.456 107 L N 4.173 125.453 121.223 0.095 0.000 2.287 107 L HA 0.298 4.638 4.340 0.000 0.000 0.287 107 L C -1.058 175.872 176.870 0.101 0.000 1.022 107 L CA -0.058 54.862 54.840 0.135 0.000 0.814 107 L CB 1.708 43.937 42.059 0.284 0.000 1.217 107 L HN 0.539 nan 8.230 nan 0.000 0.420 108 Q N 5.049 124.894 119.800 0.076 0.000 2.368 108 Q HA 0.405 4.745 4.340 0.000 0.000 0.263 108 Q C -1.144 174.893 176.000 0.061 0.000 1.009 108 Q CA -0.441 55.400 55.803 0.064 0.000 0.818 108 Q CB 2.156 30.924 28.738 0.051 0.000 1.239 108 Q HN 0.487 nan 8.270 nan 0.000 0.464 109 V N 4.905 124.859 119.914 0.065 0.000 2.259 109 V HA 0.257 4.377 4.120 0.000 0.000 0.267 109 V C 0.445 176.560 176.094 0.035 0.000 1.051 109 V CA -0.550 61.781 62.300 0.053 0.000 0.830 109 V CB 0.315 32.177 31.823 0.066 0.000 1.080 109 V HN 0.618 nan 8.190 nan 0.000 0.467 110 L N 8.301 129.541 121.223 0.029 0.000 2.513 110 L HA 0.213 4.553 4.340 0.000 0.000 0.272 110 L C -1.445 175.427 176.870 0.004 0.000 1.187 110 L CA -1.126 53.725 54.840 0.018 0.000 0.895 110 L CB 0.407 42.482 42.059 0.026 0.000 1.147 110 L HN 0.377 nan 8.230 nan 0.000 0.483 111 P HA -0.014 nan 4.420 nan 0.000 0.272 111 P C -0.949 176.335 177.300 -0.027 0.000 1.254 111 P CA -0.365 62.715 63.100 -0.033 0.000 0.795 111 P CB 0.674 32.331 31.700 -0.071 0.000 1.022 112 N N 0.165 118.847 118.700 -0.030 0.000 2.444 112 N HA 0.312 5.052 4.740 0.000 0.000 0.262 112 N C -0.822 174.673 175.510 -0.026 0.000 0.974 112 N CA -0.392 52.647 53.050 -0.018 0.000 0.933 112 N CB 0.093 38.574 38.487 -0.010 0.000 1.137 112 N HN 0.197 nan 8.380 nan 0.000 0.498 113 I N 3.602 124.161 120.570 -0.019 0.000 2.359 113 I HA 0.169 4.339 4.170 0.000 0.000 0.284 113 I C 0.755 176.874 176.117 0.003 0.000 1.018 113 I CA -0.392 60.897 61.300 -0.018 0.000 1.173 113 I CB 1.283 39.266 38.000 -0.029 0.000 1.326 113 I HN 0.568 nan 8.210 nan 0.000 0.462 114 Q N 4.276 124.082 119.800 0.009 0.000 2.096 114 Q HA -0.028 4.312 4.340 0.000 0.000 0.197 114 Q C 0.526 176.537 176.000 0.019 0.000 0.964 114 Q CA 1.123 56.935 55.803 0.014 0.000 0.838 114 Q CB -0.025 28.721 28.738 0.014 0.000 0.906 114 Q HN 0.695 nan 8.270 nan 0.000 0.444 115 N N 1.078 119.793 118.700 0.024 0.000 2.626 115 N HA 0.250 4.990 4.740 0.000 0.000 0.242 115 N C -2.672 172.858 175.510 0.033 0.000 1.005 115 N CA -1.325 51.741 53.050 0.028 0.000 0.905 115 N CB 1.444 39.948 38.487 0.029 0.000 1.128 115 N HN -0.081 nan 8.380 nan 0.000 0.512 116 P HA 0.200 nan 4.420 nan 0.000 0.321 116 P C -0.373 176.955 177.300 0.045 0.000 1.338 116 P CA 0.312 63.436 63.100 0.040 0.000 0.764 116 P CB 0.415 32.154 31.700 0.065 0.000 1.641 117 D N -3.434 117.000 120.400 0.056 0.000 4.569 117 D HA 0.073 4.713 4.640 0.000 0.000 0.176 117 D C -2.746 173.602 176.300 0.081 0.000 1.237 117 D CA -0.571 53.462 54.000 0.056 0.000 1.009 117 D CB -0.916 39.918 40.800 0.056 0.000 1.341 117 D HN 0.065 nan 8.370 nan 0.000 0.874 118 P HA 0.370 nan 4.420 nan 0.000 0.267 118 P C -0.507 176.846 177.300 0.089 0.000 1.195 118 P CA 0.183 63.389 63.100 0.178 0.000 0.773 118 P CB 1.070 32.922 31.700 0.254 0.000 0.837 119 A N 1.440 124.285 122.820 0.041 0.000 2.590 119 A HA 0.498 4.818 4.320 0.000 0.000 0.296 119 A C -1.592 175.717 177.584 -0.458 0.000 1.050 119 A CA -0.534 51.324 52.037 -0.299 0.000 0.697 119 A CB 1.039 19.877 19.000 -0.270 0.000 1.277 119 A HN 0.232 nan 8.150 nan 0.000 0.411 120 V N 2.714 122.153 119.914 -0.791 0.000 2.409 120 V HA 0.515 4.635 4.120 0.000 0.000 0.290 120 V C -1.208 174.632 176.094 -0.423 0.000 1.017 120 V CA -0.342 61.682 62.300 -0.459 0.000 0.841 120 V CB 0.680 32.320 31.823 -0.305 0.000 1.003 120 V HN 0.764 nan 8.190 nan 0.000 0.426 121 Y N 1.887 122.236 120.300 0.081 0.000 2.488 121 Y HA 0.612 5.162 4.550 0.000 0.000 0.325 121 Y C 0.405 176.376 175.900 0.118 0.000 1.204 121 Y CA -0.886 57.254 58.100 0.067 0.000 1.229 121 Y CB 1.141 39.643 38.460 0.069 0.000 1.274 121 Y HN 0.509 nan 8.280 nan 0.000 0.493 122 Q N 1.532 121.489 119.800 0.262 0.000 2.333 122 Q HA 0.498 4.838 4.340 0.000 0.000 0.265 122 Q C -2.011 174.100 176.000 0.185 0.000 0.989 122 Q CA -0.838 55.089 55.803 0.207 0.000 0.842 122 Q CB 0.905 29.730 28.738 0.145 0.000 1.262 122 Q HN 0.599 nan 8.270 nan 0.000 0.451 123 L N 3.825 125.160 121.223 0.187 0.000 2.295 123 L HA 0.497 4.837 4.340 0.000 0.000 0.285 123 L C 0.000 176.940 176.870 0.115 0.000 1.035 123 L CA -0.033 54.889 54.840 0.136 0.000 0.806 123 L CB 1.472 43.610 42.059 0.132 0.000 1.214 123 L HN 0.576 nan 8.230 nan 0.000 0.426 124 R N 0.867 121.417 120.500 0.083 0.000 2.500 124 R HA 0.346 4.686 4.340 0.000 0.000 0.277 124 R C -0.728 175.603 176.300 0.051 0.000 1.026 124 R CA -0.821 55.321 56.100 0.070 0.000 1.058 124 R CB 0.922 31.256 30.300 0.058 0.000 1.078 124 R HN 0.542 nan 8.270 nan 0.000 0.509 125 D N -0.251 120.176 120.400 0.045 0.000 2.329 125 D HA 0.088 4.728 4.640 0.000 0.000 0.246 125 D C -0.599 175.712 176.300 0.019 0.000 1.111 125 D CA 0.064 54.080 54.000 0.025 0.000 0.941 125 D CB 1.009 41.822 40.800 0.022 0.000 1.169 125 D HN 0.238 nan 8.370 nan 0.000 0.441 126 S N 1.772 117.477 115.700 0.008 0.000 2.565 126 S HA 0.223 4.693 4.470 0.000 0.000 0.274 126 S C 0.559 175.163 174.600 0.006 0.000 1.309 126 S CA -0.493 57.711 58.200 0.006 0.000 1.043 126 S CB 1.153 64.353 63.200 0.001 0.000 0.939 126 S HN 0.651 nan 8.310 nan 0.000 0.504 127 K N 0.889 121.294 120.400 0.008 0.000 9.075 127 K HA -0.203 4.117 4.320 0.000 0.000 0.427 127 K C -0.163 176.443 176.600 0.011 0.000 0.528 127 K CA 1.784 58.076 56.287 0.008 0.000 1.510 127 K CB -1.302 31.200 32.500 0.004 0.000 0.798 127 K HN 0.579 nan 8.250 nan 0.000 1.089 128 S N 1.280 116.986 115.700 0.010 0.000 2.498 128 S HA 0.289 4.759 4.470 0.000 0.000 0.324 128 S C -0.592 174.018 174.600 0.018 0.000 1.071 128 S CA -0.445 57.763 58.200 0.014 0.000 1.113 128 S CB 1.479 64.686 63.200 0.012 0.000 0.976 128 S HN 0.389 nan 8.310 nan 0.000 0.462 129 S N 1.798 117.514 115.700 0.026 0.000 2.681 129 S HA 0.152 4.622 4.470 0.000 0.000 0.313 129 S C 0.546 175.171 174.600 0.042 0.000 1.137 129 S CA -0.732 57.490 58.200 0.036 0.000 1.045 129 S CB 0.093 63.321 63.200 0.046 0.000 1.208 129 S HN 0.745 nan 8.310 nan 0.000 0.523 130 D N 2.691 123.114 120.400 0.038 0.000 2.137 130 D HA -0.009 4.631 4.640 0.000 0.000 0.202 130 D C 0.660 176.997 176.300 0.062 0.000 0.970 130 D CA 0.723 54.749 54.000 0.042 0.000 0.837 130 D CB -0.047 40.772 40.800 0.032 0.000 0.981 130 D HN 0.726 nan 8.370 nan 0.000 0.475 131 K N -0.927 119.518 120.400 0.074 0.000 2.443 131 K HA 0.593 4.913 4.320 0.000 0.000 0.251 131 K C -1.107 175.575 176.600 0.137 0.000 0.972 131 K CA -0.997 55.355 56.287 0.110 0.000 0.833 131 K CB 2.245 34.829 32.500 0.139 0.000 1.317 131 K HN -0.074 nan 8.250 nan 0.000 0.441 132 S N 0.807 116.627 115.700 0.200 0.000 2.608 132 S HA 0.525 4.995 4.470 0.000 0.000 0.291 132 S C -0.957 173.855 174.600 0.354 0.000 1.146 132 S CA -0.663 57.694 58.200 0.261 0.000 1.043 132 S CB 1.151 64.541 63.200 0.317 0.000 1.037 132 S HN 0.397 nan 8.310 nan 0.000 0.520 133 V N 3.111 123.222 119.914 0.328 0.000 2.540 133 V HA 0.449 4.569 4.120 0.000 0.000 0.302 133 V C -0.682 175.651 176.094 0.398 0.000 1.035 133 V CA -0.761 61.771 62.300 0.387 0.000 0.873 133 V CB 1.264 33.233 31.823 0.244 0.000 0.992 133 V HN 1.029 nan 8.190 nan 0.000 0.428 134 c N 6.002 124.902 118.600 0.500 0.000 2.298 134 c HA 0.647 5.217 4.570 0.000 0.000 0.323 134 c C -0.106 174.296 174.090 0.520 0.000 1.284 134 c CA -0.638 55.961 56.329 0.451 0.000 1.577 134 c CB 0.677 43.442 42.510 0.425 0.000 2.249 134 c HN 0.733 nan 8.230 nan 0.000 0.497 135 L N 4.730 126.209 121.223 0.427 0.000 2.272 135 L HA 0.636 4.976 4.340 0.000 0.000 0.289 135 L C -0.880 176.209 176.870 0.364 0.000 1.032 135 L CA -0.185 54.902 54.840 0.411 0.000 0.810 135 L CB 0.449 42.720 42.059 0.352 0.000 1.205 135 L HN 0.596 nan 8.230 nan 0.000 0.422 136 F N 5.234 125.247 119.950 0.105 0.000 2.361 136 F HA 0.696 5.223 4.527 0.000 0.000 0.364 136 F C -0.240 175.668 175.800 0.179 0.000 1.117 136 F CA -0.276 57.649 58.000 -0.126 0.000 1.071 136 F CB 0.913 39.479 39.000 -0.724 0.000 1.188 136 F HN 0.641 nan 8.300 nan 0.000 0.464 137 T N 3.404 117.996 114.554 0.064 0.000 2.812 137 T HA 0.433 4.783 4.350 0.000 0.000 0.294 137 T C -0.944 173.666 174.700 -0.150 0.000 1.159 137 T CA -0.277 61.751 62.100 -0.119 0.000 1.008 137 T CB 1.121 70.016 68.868 0.046 0.000 1.289 137 T HN 0.519 nan 8.240 nan 0.000 0.514 138 D N -0.187 120.020 120.400 -0.321 0.000 3.091 138 D HA -0.116 4.524 4.640 0.000 0.000 0.216 138 D C -0.207 175.986 176.300 -0.178 0.000 1.129 138 D CA 1.379 55.272 54.000 -0.178 0.000 0.913 138 D CB -2.114 38.715 40.800 0.049 0.000 1.101 138 D HN 0.467 nan 8.370 nan 0.000 0.426 139 F N 0.530 120.326 119.950 -0.257 0.000 2.411 139 F HA 0.546 5.073 4.527 0.000 0.000 0.324 139 F C 0.978 176.701 175.800 -0.128 0.000 1.086 139 F CA -1.324 56.559 58.000 -0.195 0.000 1.028 139 F CB 0.546 39.351 39.000 -0.326 0.000 1.284 139 F HN -0.204 nan 8.300 nan 0.000 0.501 140 D N -0.387 120.122 120.400 0.182 0.000 2.354 140 D HA 0.072 4.712 4.640 0.000 0.000 0.247 140 D C 0.322 176.719 176.300 0.162 0.000 1.138 140 D CA -0.436 53.620 54.000 0.095 0.000 0.958 140 D CB 1.383 42.236 40.800 0.088 0.000 1.144 140 D HN 0.574 nan 8.370 nan 0.000 0.458 141 S N -0.192 115.553 115.700 0.075 0.000 2.555 141 S HA -0.106 4.364 4.470 0.000 0.000 0.230 141 S C 1.505 176.167 174.600 0.104 0.000 0.978 141 S CA 0.325 58.578 58.200 0.088 0.000 0.934 141 S CB -0.039 63.181 63.200 0.034 0.000 0.766 141 S HN 0.401 nan 8.310 nan 0.000 0.533 142 Q N 1.010 120.869 119.800 0.098 0.000 2.378 142 Q HA 0.115 4.455 4.340 0.000 0.000 0.205 142 Q C 0.614 176.665 176.000 0.085 0.000 0.954 142 Q CA 0.547 56.397 55.803 0.078 0.000 0.901 142 Q CB -0.853 27.923 28.738 0.063 0.000 0.981 142 Q HN 0.352 nan 8.270 nan 0.000 0.483 143 T N 2.286 116.911 114.554 0.118 0.000 2.910 143 T HA 0.286 4.636 4.350 0.000 0.000 0.293 143 T C 0.206 174.936 174.700 0.050 0.000 1.015 143 T CA -0.385 61.755 62.100 0.066 0.000 1.094 143 T CB 0.647 69.522 68.868 0.010 0.000 0.968 143 T HN 0.038 nan 8.240 nan 0.000 0.521 144 N N 1.041 119.752 118.700 0.019 0.000 2.238 144 N HA 0.457 5.197 4.740 0.000 0.000 0.302 144 N C -1.295 174.235 175.510 0.033 0.000 1.072 144 N CA -0.465 52.608 53.050 0.040 0.000 0.792 144 N CB 2.303 40.819 38.487 0.049 0.000 1.425 144 N HN 0.247 nan 8.380 nan 0.000 0.478 145 V N 1.663 121.620 119.914 0.071 0.000 2.328 145 V HA 0.336 4.456 4.120 0.000 0.000 0.278 145 V C 0.360 176.525 176.094 0.118 0.000 1.021 145 V CA -0.679 61.698 62.300 0.128 0.000 0.838 145 V CB 0.767 32.714 31.823 0.206 0.000 0.999 145 V HN 0.738 nan 8.190 nan 0.000 0.447 146 S N 4.567 120.324 115.700 0.097 0.000 2.608 146 S HA 0.568 5.038 4.470 0.000 0.000 0.291 146 S C -0.241 174.384 174.600 0.042 0.000 1.146 146 S CA -0.956 57.280 58.200 0.060 0.000 1.043 146 S CB 1.448 64.670 63.200 0.037 0.000 1.037 146 S HN 0.590 nan 8.310 nan 0.000 0.520 147 Q N 1.662 121.473 119.800 0.017 0.000 2.539 147 Q HA 0.148 4.488 4.340 0.000 0.000 0.268 147 Q C 0.484 176.452 176.000 -0.053 0.000 1.109 147 Q CA 0.262 56.054 55.803 -0.019 0.000 0.968 147 Q CB 0.290 29.016 28.738 -0.020 0.000 1.309 147 Q HN 0.945 nan 8.270 nan 0.000 0.497 148 S N -0.154 115.486 115.700 -0.101 0.000 2.585 148 S HA 0.305 4.775 4.470 0.000 0.000 0.277 148 S C 0.358 174.892 174.600 -0.110 0.000 1.241 148 S CA -0.816 57.310 58.200 -0.124 0.000 1.041 148 S CB 1.320 64.408 63.200 -0.186 0.000 0.987 148 S HN 0.457 nan 8.310 nan 0.000 0.512 149 K N 0.269 120.613 120.400 -0.093 0.000 2.444 149 K HA 0.110 4.430 4.320 0.000 0.000 0.193 149 K C 0.003 176.544 176.600 -0.098 0.000 1.024 149 K CA 0.200 56.439 56.287 -0.080 0.000 1.077 149 K CB 0.100 32.564 32.500 -0.060 0.000 0.833 149 K HN 0.629 nan 8.250 nan 0.000 0.517 150 D N -0.163 120.158 120.400 -0.131 0.000 2.233 150 D HA 0.108 4.748 4.640 0.000 0.000 0.240 150 D C 0.133 176.300 176.300 -0.221 0.000 1.074 150 D CA -0.025 53.883 54.000 -0.154 0.000 0.838 150 D CB 1.829 42.537 40.800 -0.152 0.000 1.124 150 D HN -0.157 nan 8.370 nan 0.000 0.475 151 S N 2.260 117.841 115.700 -0.198 0.000 2.453 151 S HA -0.081 4.389 4.470 0.000 0.000 0.231 151 S C 0.746 175.118 174.600 -0.380 0.000 1.005 151 S CA 0.399 58.459 58.200 -0.233 0.000 0.949 151 S CB 0.176 63.295 63.200 -0.135 0.000 0.774 151 S HN 0.506 nan 8.310 nan 0.000 0.510 152 D N 0.888 121.067 120.400 -0.369 0.000 2.328 152 D HA 0.165 4.805 4.640 0.000 0.000 0.226 152 D C -0.325 175.535 176.300 -0.732 0.000 1.066 152 D CA 0.258 53.989 54.000 -0.448 0.000 0.861 152 D CB 0.408 41.063 40.800 -0.241 0.000 0.912 152 D HN 0.124 nan 8.370 nan 0.000 0.521 153 V N 1.100 120.516 119.914 -0.829 0.000 2.540 153 V HA 0.317 4.437 4.120 0.000 0.000 0.302 153 V C -0.885 174.585 176.094 -1.040 0.000 1.035 153 V CA -0.888 60.897 62.300 -0.858 0.000 0.873 153 V CB 1.506 33.063 31.823 -0.444 0.000 0.992 153 V HN -0.074 nan 8.190 nan 0.000 0.428 154 Y N 4.572 124.433 120.300 -0.733 0.000 2.409 154 Y HA 0.781 5.331 4.550 0.000 0.000 0.339 154 Y C 0.030 175.480 175.900 -0.751 0.000 1.033 154 Y CA -1.029 56.562 58.100 -0.848 0.000 1.094 154 Y CB 1.711 39.312 38.460 -1.430 0.000 1.210 154 Y HN 0.390 nan 8.280 nan 0.000 0.456 155 I N 2.260 122.659 120.570 -0.286 0.000 2.610 155 I HA 0.279 4.449 4.170 0.000 0.000 0.289 155 I C -0.518 175.637 176.117 0.064 0.000 1.163 155 I CA -0.803 60.441 61.300 -0.093 0.000 1.044 155 I CB 2.562 40.502 38.000 -0.100 0.000 1.251 155 I HN 0.696 nan 8.210 nan 0.000 0.424 156 T N 0.093 114.776 114.554 0.216 0.000 2.902 156 T HA 0.371 4.721 4.350 0.000 0.000 0.280 156 T C -0.268 174.569 174.700 0.229 0.000 0.992 156 T CA -0.649 61.593 62.100 0.237 0.000 1.015 156 T CB 2.026 71.080 68.868 0.311 0.000 1.044 156 T HN 0.430 nan 8.240 nan 0.000 0.520 157 D N 0.323 120.834 120.400 0.185 0.000 2.377 157 D HA 0.184 4.824 4.640 0.000 0.000 0.245 157 D C 0.188 176.610 176.300 0.204 0.000 1.196 157 D CA -0.576 53.530 54.000 0.177 0.000 0.962 157 D CB 0.724 41.603 40.800 0.131 0.000 1.127 157 D HN 0.761 nan 8.370 nan 0.000 0.471 158 K N -0.180 120.348 120.400 0.214 0.000 2.448 158 K HA 0.187 4.507 4.320 0.000 0.000 0.278 158 K C -0.732 175.955 176.600 0.145 0.000 1.009 158 K CA -0.434 56.000 56.287 0.245 0.000 0.995 158 K CB 0.469 33.153 32.500 0.306 0.000 0.917 158 K HN 0.194 nan 8.250 nan 0.000 0.481 159 C N 4.010 123.370 119.300 0.100 0.000 2.364 159 C HA 0.331 4.791 4.460 0.000 0.000 0.324 159 C C -0.561 174.410 174.990 -0.031 0.000 1.234 159 C CA -0.686 58.358 59.018 0.044 0.000 1.417 159 C CB 0.734 28.511 27.740 0.061 0.000 2.101 159 C HN 0.712 nan 8.230 nan 0.000 0.466 160 V N 7.669 127.558 119.914 -0.041 0.000 2.405 160 V HA 0.218 4.338 4.120 0.000 0.000 0.264 160 V C 0.275 176.313 176.094 -0.092 0.000 1.048 160 V CA 0.122 62.365 62.300 -0.094 0.000 0.966 160 V CB 0.634 32.413 31.823 -0.072 0.000 1.015 160 V HN 0.775 nan 8.190 nan 0.000 0.477 161 L N 4.591 125.734 121.223 -0.133 0.000 2.334 161 L HA 0.751 5.091 4.340 0.000 0.000 0.275 161 L C -0.678 176.099 176.870 -0.155 0.000 1.036 161 L CA -0.283 54.490 54.840 -0.112 0.000 0.807 161 L CB 1.926 43.928 42.059 -0.094 0.000 1.231 161 L HN 0.712 nan 8.230 nan 0.000 0.438 162 D N 4.551 124.888 120.400 -0.106 0.000 2.686 162 D HA 0.300 4.940 4.640 0.000 0.000 0.249 162 D C -1.006 175.264 176.300 -0.049 0.000 1.260 162 D CA -0.256 53.678 54.000 -0.110 0.000 0.910 162 D CB 1.389 42.138 40.800 -0.086 0.000 1.323 162 D HN 0.460 nan 8.370 nan 0.000 0.561 163 M N 3.302 122.890 119.600 -0.019 0.000 2.497 163 M HA 0.248 4.728 4.480 0.000 0.000 0.336 163 M C 0.304 176.628 176.300 0.040 0.000 1.378 163 M CA -0.525 54.801 55.300 0.045 0.000 1.375 163 M CB 0.585 33.268 32.600 0.137 0.000 1.337 163 M HN 0.081 nan 8.290 nan 0.000 0.461 164 R N 2.255 122.765 120.500 0.016 0.000 3.688 164 R HA 0.097 4.437 4.340 0.000 0.000 0.194 164 R C 0.041 176.352 176.300 0.017 0.000 1.677 164 R CA 0.045 56.152 56.100 0.011 0.000 1.351 164 R CB -0.559 29.740 30.300 -0.002 0.000 1.338 164 R HN 0.749 nan 8.270 nan 0.000 0.731 165 S N -0.760 114.957 115.700 0.029 0.000 2.474 165 S HA 0.095 4.565 4.470 0.000 0.000 0.223 165 S C 0.487 175.105 174.600 0.030 0.000 0.880 165 S CA -0.489 57.725 58.200 0.024 0.000 1.579 165 S CB -0.240 62.972 63.200 0.019 0.000 1.264 165 S HN 0.366 nan 8.310 nan 0.000 0.616 166 M N 0.959 120.591 119.600 0.053 0.000 2.227 166 M HA 0.256 4.736 4.480 0.000 0.000 0.422 166 M C -1.046 175.312 176.300 0.097 0.000 0.947 166 M CA -0.001 55.337 55.300 0.063 0.000 1.034 166 M CB 0.763 33.404 32.600 0.069 0.000 2.060 166 M HN 0.007 nan 8.290 nan 0.000 0.689 167 D N 1.373 121.822 120.400 0.082 0.000 2.751 167 D HA -0.212 4.428 4.640 0.000 0.000 0.233 167 D C -0.747 175.624 176.300 0.118 0.000 1.149 167 D CA 1.151 55.191 54.000 0.068 0.000 0.682 167 D CB -1.433 39.395 40.800 0.046 0.000 1.068 167 D HN 0.382 nan 8.370 nan 0.000 0.429 168 F N 0.911 120.846 119.950 -0.025 0.000 2.411 168 F HA 0.430 4.957 4.527 0.000 0.000 0.352 168 F C 0.350 176.126 175.800 -0.039 0.000 1.123 168 F CA -0.691 57.290 58.000 -0.031 0.000 1.044 168 F CB 0.826 39.808 39.000 -0.031 0.000 1.135 168 F HN -0.298 nan 8.300 nan 0.000 0.461 169 K N 3.020 122.976 120.400 -0.740 0.000 2.211 169 K HA 0.796 5.116 4.320 0.000 0.000 0.237 169 K C -1.018 174.959 176.600 -1.039 0.000 1.002 169 K CA -1.059 54.818 56.287 -0.684 0.000 0.885 169 K CB 1.900 34.191 32.500 -0.348 0.000 1.136 169 K HN 0.675 nan 8.250 nan 0.000 0.448 170 S N 0.606 115.921 115.700 -0.641 0.000 2.583 170 S HA 0.258 4.728 4.470 0.000 0.000 0.294 170 S C -1.353 172.983 174.600 -0.439 0.000 1.121 170 S CA -1.140 56.730 58.200 -0.550 0.000 0.910 170 S CB 0.695 63.594 63.200 -0.502 0.000 1.102 170 S HN 0.521 nan 8.310 nan 0.000 0.451 171 N N 1.812 120.160 118.700 -0.587 0.000 2.483 171 N HA 0.768 5.508 4.740 0.000 0.000 0.269 171 N C -0.230 174.791 175.510 -0.815 0.000 1.209 171 N CA 0.019 52.641 53.050 -0.713 0.000 0.969 171 N CB 1.604 39.483 38.487 -1.013 0.000 1.173 171 N HN 1.071 nan 8.380 nan 0.000 0.475 172 S N -1.305 114.146 115.700 -0.415 0.000 2.578 172 S HA 0.809 5.279 4.470 0.000 0.000 0.272 172 S C -1.707 173.014 174.600 0.200 0.000 1.145 172 S CA -0.902 57.237 58.200 -0.102 0.000 0.835 172 S CB 1.254 64.427 63.200 -0.045 0.000 1.104 172 S HN 0.748 nan 8.310 nan 0.000 0.458 173 A N 0.913 123.927 122.820 0.324 0.000 2.587 173 A HA 0.888 5.208 4.320 0.000 0.000 0.293 173 A C -1.286 176.595 177.584 0.495 0.000 1.087 173 A CA -0.746 51.537 52.037 0.410 0.000 0.692 173 A CB 1.566 20.863 19.000 0.495 0.000 1.291 173 A HN 1.534 nan 8.150 nan 0.000 0.407 174 V N -0.321 119.907 119.914 0.523 0.000 2.914 174 V HA 0.909 5.029 4.120 0.000 0.000 0.314 174 V C 0.110 176.569 176.094 0.608 0.000 1.084 174 V CA -0.149 62.502 62.300 0.585 0.000 0.963 174 V CB 1.784 33.904 31.823 0.494 0.000 1.025 174 V HN 1.775 nan 8.190 nan 0.000 0.432 175 A N 2.918 126.099 122.820 0.603 0.000 2.455 175 A HA 0.934 5.254 4.320 0.000 0.000 0.300 175 A C -1.561 176.334 177.584 0.519 0.000 1.040 175 A CA -0.571 51.663 52.037 0.328 0.000 0.697 175 A CB 1.421 20.383 19.000 -0.063 0.000 1.265 175 A HN 1.428 nan 8.150 nan 0.000 0.407 176 W N 0.919 122.261 121.300 0.071 0.000 3.107 176 W HA 0.818 5.478 4.660 0.000 0.000 0.331 176 W C -0.767 175.467 176.519 -0.475 0.000 1.204 176 W CA -0.683 56.597 57.345 -0.108 0.000 1.184 176 W CB 1.288 30.773 29.460 0.043 0.000 1.421 176 W HN 0.937 nan 8.180 nan 0.000 0.544 177 S N 0.906 116.199 115.700 -0.679 0.000 2.548 177 S HA 0.275 4.745 4.470 0.000 0.000 0.276 177 S C -0.129 174.352 174.600 -0.198 0.000 1.129 177 S CA -0.547 57.251 58.200 -0.671 0.000 0.931 177 S CB 1.146 63.585 63.200 -1.268 0.000 1.068 177 S HN 0.625 nan 8.310 nan 0.000 0.480 178 N N 2.543 121.221 118.700 -0.037 0.000 2.216 178 N HA -0.020 4.720 4.740 0.000 0.000 0.183 178 N C 0.606 176.124 175.510 0.014 0.000 1.017 178 N CA 0.824 53.901 53.050 0.046 0.000 0.861 178 N CB -0.219 38.318 38.487 0.083 0.000 0.986 178 N HN 0.725 nan 8.380 nan 0.000 0.428 179 K N 0.197 120.582 120.400 -0.026 0.000 2.188 179 K HA 0.185 4.505 4.320 0.000 0.000 0.246 179 K C 0.356 176.986 176.600 0.051 0.000 1.026 179 K CA 0.140 56.430 56.287 0.006 0.000 0.871 179 K CB 0.385 32.880 32.500 -0.009 0.000 1.042 179 K HN -0.182 nan 8.250 nan 0.000 0.509 180 S N -0.376 115.358 115.700 0.058 0.000 2.486 180 S HA -0.081 4.389 4.470 0.000 0.000 0.220 180 S C 0.637 175.293 174.600 0.095 0.000 1.011 180 S CA 0.572 58.817 58.200 0.075 0.000 0.921 180 S CB -0.086 63.144 63.200 0.050 0.000 0.785 180 S HN 0.716 nan 8.310 nan 0.000 0.517 181 D N 0.942 121.396 120.400 0.089 0.000 2.413 181 D HA 0.123 4.763 4.640 0.000 0.000 0.237 181 D C -0.528 175.859 176.300 0.145 0.000 1.171 181 D CA -0.447 53.603 54.000 0.082 0.000 0.839 181 D CB -0.564 40.263 40.800 0.046 0.000 0.950 181 D HN 0.264 nan 8.370 nan 0.000 0.499 182 F N 0.914 120.860 119.950 -0.008 0.000 2.472 182 F HA 0.393 4.920 4.527 0.000 0.000 0.364 182 F C 0.142 175.940 175.800 -0.003 0.000 1.090 182 F CA -0.700 57.293 58.000 -0.011 0.000 1.188 182 F CB 0.573 39.582 39.000 0.015 0.000 1.105 182 F HN -0.025 nan 8.300 nan 0.000 0.536 183 A N 5.402 127.947 122.820 -0.458 0.000 2.331 183 A HA 0.358 4.678 4.320 0.000 0.000 0.320 183 A C 0.295 177.507 177.584 -0.619 0.000 1.138 183 A CA -0.737 51.055 52.037 -0.408 0.000 0.790 183 A CB 0.789 19.642 19.000 -0.245 0.000 1.206 183 A HN 1.040 nan 8.150 nan 0.000 0.470 184 c N 1.649 120.011 118.600 -0.397 0.000 2.435 184 c HA 0.017 4.587 4.570 0.000 0.000 0.279 184 c C 2.929 176.940 174.090 -0.131 0.000 1.321 184 c CA 1.389 57.586 56.329 -0.221 0.000 1.752 184 c CB -1.241 41.279 42.510 0.016 0.000 1.959 184 c HN 0.937 nan 8.230 nan 0.000 0.500 185 A N 0.220 122.856 122.820 -0.308 0.000 2.172 185 A HA -0.147 4.173 4.320 0.000 0.000 0.216 185 A C 1.757 179.094 177.584 -0.411 0.000 1.154 185 A CA 1.869 53.523 52.037 -0.638 0.000 0.701 185 A CB -0.467 18.139 19.000 -0.656 0.000 0.789 185 A HN 0.680 nan 8.150 nan 0.000 0.465 186 N N -1.479 117.048 118.700 -0.289 0.000 2.332 186 N HA 0.247 4.987 4.740 0.000 0.000 0.190 186 N C 1.606 177.004 175.510 -0.186 0.000 1.117 186 N CA 0.780 53.702 53.050 -0.215 0.000 0.883 186 N CB -0.043 38.327 38.487 -0.195 0.000 1.089 186 N HN 0.233 nan 8.380 nan 0.000 0.480 187 A N 0.029 122.688 122.820 -0.269 0.000 1.940 187 A HA -0.157 4.163 4.320 0.000 0.000 0.221 187 A C 0.824 178.126 177.584 -0.469 0.000 1.190 187 A CA 1.465 53.296 52.037 -0.343 0.000 0.647 187 A CB -0.709 18.041 19.000 -0.417 0.000 0.821 187 A HN 0.341 nan 8.150 nan 0.000 0.457 188 F N 0.257 120.151 119.950 -0.093 0.000 2.684 188 F HA 0.131 4.658 4.527 0.000 0.000 0.298 188 F C 1.692 177.425 175.800 -0.112 0.000 1.120 188 F CA -0.161 57.774 58.000 -0.109 0.000 1.332 188 F CB -0.270 38.595 39.000 -0.225 0.000 0.986 188 F HN 0.412 nan 8.300 nan 0.000 0.524 189 N N 0.635 119.331 118.700 -0.007 0.000 2.272 189 N HA -0.267 4.473 4.740 0.000 0.000 0.185 189 N C 0.996 176.493 175.510 -0.021 0.000 1.014 189 N CA 1.367 54.400 53.050 -0.029 0.000 0.870 189 N CB -0.606 37.843 38.487 -0.064 0.000 0.975 189 N HN 0.488 nan 8.380 nan 0.000 0.433 190 N N -0.291 118.394 118.700 -0.025 0.000 2.421 190 N HA 0.031 4.771 4.740 0.000 0.000 0.201 190 N C -0.787 174.726 175.510 0.005 0.000 1.198 190 N CA -0.190 52.847 53.050 -0.021 0.000 0.838 190 N CB 0.263 38.726 38.487 -0.041 0.000 1.011 190 N HN 0.085 nan 8.380 nan 0.000 0.463 191 S N 0.016 115.731 115.700 0.025 0.000 2.569 191 S HA 0.436 4.906 4.470 0.000 0.000 0.280 191 S C -0.404 174.203 174.600 0.011 0.000 1.111 191 S CA -0.628 57.593 58.200 0.037 0.000 0.887 191 S CB 1.969 65.223 63.200 0.091 0.000 1.095 191 S HN 0.085 nan 8.310 nan 0.000 0.476 192 I N 3.716 124.290 120.570 0.007 0.000 2.278 192 I HA 0.266 4.436 4.170 0.000 0.000 0.296 192 I C 0.006 176.115 176.117 -0.013 0.000 1.121 192 I CA -0.132 61.169 61.300 0.000 0.000 1.267 192 I CB -0.302 37.705 38.000 0.010 0.000 1.447 192 I HN 0.496 nan 8.210 nan 0.000 0.509 193 I N 4.832 125.379 120.570 -0.039 0.000 2.566 193 I HA 0.606 4.776 4.170 0.000 0.000 0.303 193 I C -2.332 173.789 176.117 0.007 0.000 0.983 193 I CA -2.480 58.781 61.300 -0.065 0.000 1.235 193 I CB 0.387 38.239 38.000 -0.247 0.000 1.386 193 I HN 0.195 nan 8.210 nan 0.000 0.494 194 P HA -0.067 nan 4.420 nan 0.000 0.266 194 P C 0.503 177.835 177.300 0.053 0.000 1.186 194 P CA 0.082 63.221 63.100 0.066 0.000 0.767 194 P CB 0.473 32.234 31.700 0.102 0.000 0.820 195 E N 2.086 122.316 120.200 0.051 0.000 2.268 195 E HA -0.188 4.162 4.350 0.000 0.000 0.195 195 E C 0.349 176.988 176.600 0.066 0.000 0.995 195 E CA 1.111 57.543 56.400 0.053 0.000 0.836 195 E CB 0.072 29.797 29.700 0.041 0.000 0.763 195 E HN 0.537 nan 8.360 nan 0.000 0.491 196 D N -0.015 120.422 120.400 0.061 0.000 2.559 196 D HA 0.025 4.665 4.640 0.000 0.000 0.234 196 D C -0.227 176.110 176.300 0.062 0.000 1.226 196 D CA -0.259 53.780 54.000 0.065 0.000 0.830 196 D CB -0.173 40.654 40.800 0.045 0.000 1.028 196 D HN -0.228 nan 8.370 nan 0.000 0.492 197 T N 1.348 115.925 114.554 0.039 0.000 2.946 197 T HA 0.020 4.370 4.350 0.000 0.000 0.311 197 T C -0.296 174.345 174.700 -0.098 0.000 1.063 197 T CA 0.045 62.096 62.100 -0.082 0.000 1.139 197 T CB 0.386 69.094 68.868 -0.266 0.000 0.994 197 T HN 0.106 nan 8.240 nan 0.000 0.547 198 F N 3.332 123.062 119.950 -0.368 0.000 2.396 198 F HA 0.510 5.037 4.527 0.000 0.000 0.343 198 F C -0.887 174.595 175.800 -0.529 0.000 1.104 198 F CA -1.893 55.935 58.000 -0.286 0.000 1.161 198 F CB 0.211 39.103 39.000 -0.180 0.000 1.146 198 F HN 0.417 nan 8.300 nan 0.000 0.522 199 F N 6.133 125.859 119.950 -0.374 0.000 2.809 199 F HA 0.374 4.901 4.527 0.000 0.000 0.369 199 F C -2.268 173.219 175.800 -0.522 0.000 1.225 199 F CA -1.962 55.786 58.000 -0.419 0.000 1.201 199 F CB 0.390 39.270 39.000 -0.200 0.000 1.527 199 F HN 0.321 nan 8.300 nan 0.000 0.565 200 P HA 0.194 nan 4.420 nan 0.000 0.271 200 P C -0.445 176.788 177.300 -0.112 0.000 1.216 200 P CA -0.057 62.803 63.100 -0.401 0.000 0.771 200 P CB 0.881 32.356 31.700 -0.375 0.000 0.864 201 S N 4.033 119.703 115.700 -0.050 0.000 2.499 201 S HA 0.316 4.786 4.470 0.000 0.000 0.275 201 S C -1.245 173.361 174.600 0.010 0.000 1.257 201 S CA -0.781 57.412 58.200 -0.012 0.000 1.050 201 S CB -0.427 62.771 63.200 -0.004 0.000 0.937 201 S HN 0.487 nan 8.310 nan 0.000 0.490 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.121 63.100 0.036 0.000 0.800 202 P CB 0.000 31.725 31.700 0.041 0.000 0.726