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 3gk8_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSHKF MSTSVGDRVS ITcKASQDVN TALAWYQQIP GQSPKLLIYS DATA SEQUENCE ASNRYTGVPD RFTASGSGTD FTFTISSVQA EDLALYYcQQ HYTTPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWAI DATA SEQUENCE DGAERAGGVL NSFTGQDSKD STYSMSSTLT LTKDEYERHA SYTcEATHKT DATA SEQUENCE STAPIVKSFN RGAA 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 0.000 176.329 176.300 0.048 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.819 40.800 0.032 0.000 0.688 2 I N 1.180 121.788 120.570 0.063 0.000 2.696 2 I HA 0.285 4.452 4.170 -0.004 0.000 0.284 2 I C -0.027 176.118 176.117 0.048 0.000 1.129 2 I CA -0.383 60.952 61.300 0.058 0.000 1.410 2 I CB 0.781 38.823 38.000 0.070 0.000 1.399 2 I HN 0.080 nan 8.210 nan 0.000 0.579 3 V N 6.813 126.753 119.914 0.042 0.000 2.378 3 V HA 0.310 4.428 4.120 -0.004 0.000 0.288 3 V C 0.024 176.141 176.094 0.039 0.000 1.016 3 V CA -0.694 61.632 62.300 0.043 0.000 0.840 3 V CB 1.461 33.312 31.823 0.045 0.000 0.994 3 V HN 0.527 nan 8.190 nan 0.000 0.431 4 M N 4.627 124.246 119.600 0.032 0.000 2.108 4 M HA 0.379 4.856 4.480 -0.004 0.000 0.354 4 M C 0.216 176.547 176.300 0.052 0.000 1.229 4 M CA -0.241 55.070 55.300 0.019 0.000 1.081 4 M CB 0.830 33.411 32.600 -0.031 0.000 1.606 4 M HN 0.734 nan 8.290 nan 0.000 0.467 5 T N 1.316 115.910 114.554 0.067 0.000 2.786 5 T HA 0.587 4.934 4.350 -0.004 0.000 0.283 5 T C -0.253 174.513 174.700 0.110 0.000 0.992 5 T CA -0.824 61.327 62.100 0.085 0.000 0.954 5 T CB 1.325 70.242 68.868 0.081 0.000 0.934 5 T HN 0.625 nan 8.240 nan 0.000 0.440 6 Q N 2.427 122.298 119.800 0.117 0.000 2.560 6 Q HA 0.269 4.606 4.340 -0.004 0.000 0.238 6 Q C 1.176 177.274 176.000 0.163 0.000 1.079 6 Q CA -0.618 55.275 55.803 0.150 0.000 0.866 6 Q CB 1.179 29.998 28.738 0.136 0.000 1.153 6 Q HN 1.017 nan 8.270 nan 0.000 0.530 7 S N 0.523 116.349 115.700 0.210 0.000 2.488 7 S HA -0.164 4.303 4.470 -0.004 0.000 0.246 7 S C 0.275 175.037 174.600 0.271 0.000 0.992 7 S CA 1.003 59.349 58.200 0.244 0.000 0.963 7 S CB -0.171 63.208 63.200 0.299 0.000 0.754 7 S HN 0.530 nan 8.310 nan 0.000 0.519 8 H N 0.690 119.797 119.070 0.061 0.000 2.792 8 H HA 0.490 5.043 4.556 -0.005 0.000 0.298 8 H C 0.599 175.934 175.328 0.012 0.000 1.042 8 H CA -1.032 55.051 56.048 0.060 0.000 1.300 8 H CB 1.205 31.012 29.762 0.075 0.000 1.431 8 H HN -0.058 nan 8.280 nan 0.000 0.496 9 K N 1.871 122.301 120.400 0.050 0.000 2.097 9 K HA -0.007 4.310 4.320 -0.004 0.000 0.206 9 K C -0.191 176.148 176.600 -0.435 0.000 1.049 9 K CA 1.137 57.324 56.287 -0.167 0.000 0.933 9 K CB 0.187 32.631 32.500 -0.094 0.000 0.717 9 K HN 0.320 nan 8.250 nan 0.000 0.442 10 F N -0.715 119.290 119.950 0.092 0.000 2.588 10 F HA 0.459 4.983 4.527 -0.004 0.000 0.314 10 F C -0.074 175.816 175.800 0.149 0.000 1.069 10 F CA -0.890 57.173 58.000 0.106 0.000 0.931 10 F CB 1.673 40.711 39.000 0.063 0.000 1.260 10 F HN -0.319 nan 8.300 nan 0.000 0.465 11 M N 1.693 121.494 119.600 0.336 0.000 2.224 11 M HA 0.284 4.761 4.480 -0.004 0.000 0.281 11 M C -1.142 175.299 176.300 0.235 0.000 1.025 11 M CA -0.463 54.991 55.300 0.256 0.000 0.954 11 M CB 2.355 35.059 32.600 0.174 0.000 1.639 11 M HN 0.482 nan 8.290 nan 0.000 0.461 12 S N 2.002 117.830 115.700 0.214 0.000 2.528 12 S HA 0.608 5.075 4.470 -0.004 0.000 0.277 12 S C -0.022 174.667 174.600 0.148 0.000 1.297 12 S CA -0.228 58.095 58.200 0.204 0.000 1.052 12 S CB 0.756 64.084 63.200 0.212 0.000 0.917 12 S HN 0.681 nan 8.310 nan 0.000 0.492 13 T N 1.746 116.379 114.554 0.132 0.000 2.696 13 T HA 0.643 4.991 4.350 -0.004 0.000 0.291 13 T C -0.733 174.007 174.700 0.067 0.000 1.095 13 T CA -0.771 61.382 62.100 0.088 0.000 1.026 13 T CB 1.612 70.530 68.868 0.084 0.000 1.390 13 T HN 0.452 nan 8.240 nan 0.000 0.513 14 S N 0.153 115.879 115.700 0.043 0.000 2.595 14 S HA 0.629 5.096 4.470 -0.004 0.000 0.281 14 S C -0.602 174.009 174.600 0.019 0.000 1.117 14 S CA -0.755 57.459 58.200 0.024 0.000 0.873 14 S CB 1.706 64.912 63.200 0.011 0.000 1.108 14 S HN 0.577 nan 8.310 nan 0.000 0.477 15 V N 2.000 121.921 119.914 0.011 0.000 2.572 15 V HA 0.477 4.594 4.120 -0.004 0.000 0.291 15 V C 1.422 177.513 176.094 -0.005 0.000 1.039 15 V CA 1.180 63.484 62.300 0.007 0.000 1.055 15 V CB 0.128 31.954 31.823 0.005 0.000 0.969 15 V HN 1.372 nan 8.190 nan 0.000 0.482 16 G N 3.619 112.411 108.800 -0.014 0.000 2.176 16 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.253 16 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.253 16 G C -0.174 174.710 174.900 -0.027 0.000 0.979 16 G CA 0.215 45.300 45.100 -0.024 0.000 0.641 16 G HN 0.704 nan 8.290 nan 0.000 0.530 17 D N -0.860 119.528 120.400 -0.020 0.000 2.440 17 D HA 0.646 5.284 4.640 -0.004 0.000 0.258 17 D C 0.571 176.851 176.300 -0.033 0.000 1.092 17 D CA -0.603 53.384 54.000 -0.021 0.000 1.016 17 D CB 0.710 41.506 40.800 -0.007 0.000 1.141 17 D HN 0.291 nan 8.370 nan 0.000 0.552 18 R N 0.543 121.021 120.500 -0.037 0.000 2.474 18 R HA 0.691 5.029 4.340 -0.004 0.000 0.295 18 R C -1.602 174.672 176.300 -0.043 0.000 0.980 18 R CA -0.605 55.463 56.100 -0.054 0.000 0.934 18 R CB 1.102 31.365 30.300 -0.061 0.000 1.101 18 R HN 0.265 nan 8.270 nan 0.000 0.469 19 V N 2.367 122.247 119.914 -0.056 0.000 2.971 19 V HA 0.520 4.637 4.120 -0.004 0.000 0.309 19 V C -1.469 174.580 176.094 -0.076 0.000 1.130 19 V CA -0.393 61.881 62.300 -0.044 0.000 0.964 19 V CB 2.834 34.650 31.823 -0.011 0.000 1.029 19 V HN 0.899 nan 8.190 nan 0.000 0.427 20 S N 5.956 121.615 115.700 -0.069 0.000 2.672 20 S HA 0.638 5.105 4.470 -0.004 0.000 0.291 20 S C -0.727 173.830 174.600 -0.072 0.000 1.145 20 S CA -0.333 57.813 58.200 -0.089 0.000 1.013 20 S CB 1.245 64.392 63.200 -0.089 0.000 1.017 20 S HN 0.590 nan 8.310 nan 0.000 0.487 21 I N 3.308 123.840 120.570 -0.063 0.000 2.396 21 I HA 0.381 4.548 4.170 -0.004 0.000 0.292 21 I C 0.700 176.855 176.117 0.063 0.000 0.999 21 I CA -0.305 60.983 61.300 -0.020 0.000 1.310 21 I CB 1.609 39.584 38.000 -0.042 0.000 1.404 21 I HN 0.576 nan 8.210 nan 0.000 0.496 22 T N 2.226 116.854 114.554 0.124 0.000 2.888 22 T HA 0.571 4.918 4.350 -0.004 0.000 0.284 22 T C -0.753 174.152 174.700 0.342 0.000 1.017 22 T CA -0.753 61.479 62.100 0.219 0.000 1.022 22 T CB 1.769 70.694 68.868 0.094 0.000 1.013 22 T HN 0.683 nan 8.240 nan 0.000 0.465 23 c N 2.380 121.220 118.600 0.400 0.000 2.609 23 c HA 0.805 5.372 4.570 -0.004 0.000 0.313 23 c C -1.011 173.242 174.090 0.273 0.000 1.175 23 c CA -0.649 55.861 56.329 0.302 0.000 1.434 23 c CB 0.816 43.445 42.510 0.198 0.000 2.005 23 c HN 1.178 nan 8.230 nan 0.000 0.471 24 K N 4.181 124.692 120.400 0.186 0.000 2.604 24 K HA 0.669 4.987 4.320 -0.004 0.000 0.247 24 K C -0.386 176.293 176.600 0.132 0.000 0.956 24 K CA -0.161 56.225 56.287 0.165 0.000 0.896 24 K CB 1.378 33.945 32.500 0.111 0.000 1.131 24 K HN 0.910 nan 8.250 nan 0.000 0.440 25 A N 2.211 125.136 122.820 0.174 0.000 2.401 25 A HA 0.150 4.467 4.320 -0.004 0.000 0.259 25 A C 1.175 178.803 177.584 0.072 0.000 1.103 25 A CA 0.116 52.216 52.037 0.105 0.000 0.789 25 A CB 0.505 19.587 19.000 0.138 0.000 1.035 25 A HN 0.933 nan 8.150 nan 0.000 0.491 26 S N 1.716 117.446 115.700 0.050 0.000 2.440 26 S HA -0.099 4.369 4.470 -0.004 0.000 0.238 26 S C 0.635 175.254 174.600 0.031 0.000 1.010 26 S CA 1.372 59.596 58.200 0.040 0.000 0.972 26 S CB -0.328 62.896 63.200 0.039 0.000 0.774 26 S HN 0.790 nan 8.310 nan 0.000 0.501 27 Q N -0.161 119.655 119.800 0.027 0.000 2.553 27 Q HA 0.376 4.714 4.340 -0.004 0.000 0.293 27 Q C -1.709 174.275 176.000 -0.027 0.000 1.038 27 Q CA -0.964 54.842 55.803 0.005 0.000 0.777 27 Q CB 0.906 29.653 28.738 0.016 0.000 1.487 27 Q HN 0.128 nan 8.270 nan 0.000 0.426 28 D N 1.734 122.089 120.400 -0.074 0.000 2.348 28 D HA 0.066 4.703 4.640 -0.004 0.000 0.259 28 D C 0.414 176.501 176.300 -0.355 0.000 1.296 28 D CA 0.070 53.989 54.000 -0.136 0.000 0.931 28 D CB 1.073 41.798 40.800 -0.125 0.000 1.067 28 D HN 0.452 nan 8.370 nan 0.000 0.503 29 V N 1.915 121.651 119.914 -0.297 0.000 3.421 29 V HA 0.112 4.229 4.120 -0.004 0.000 0.316 29 V C 1.350 177.158 176.094 -0.477 0.000 1.347 29 V CA -0.454 61.491 62.300 -0.592 0.000 1.183 29 V CB -0.851 30.835 31.823 -0.229 0.000 1.092 29 V HN 0.721 nan 8.190 nan 0.000 0.433 30 N N 1.084 119.600 118.700 -0.306 0.000 1.518 30 N HA -0.393 4.344 4.740 -0.004 0.000 0.146 30 N C 1.113 176.684 175.510 0.101 0.000 0.621 30 N CA 2.945 55.943 53.050 -0.086 0.000 1.108 30 N CB -1.405 37.047 38.487 -0.058 0.000 1.310 30 N HN 0.574 nan 8.380 nan 0.000 0.457 31 T N -0.056 114.552 114.554 0.090 0.000 3.084 31 T HA 0.559 4.907 4.350 -0.004 0.000 0.270 31 T C 0.023 174.718 174.700 -0.009 0.000 1.008 31 T CA 0.695 62.863 62.100 0.114 0.000 0.900 31 T CB -0.347 68.585 68.868 0.108 0.000 1.084 31 T HN 0.641 nan 8.240 nan 0.000 0.538 32 A N 2.027 124.790 122.820 -0.096 0.000 3.037 32 A HA 0.633 4.951 4.320 -0.004 0.000 0.272 32 A C -0.250 176.739 177.584 -0.991 0.000 1.723 32 A CA -0.245 51.547 52.037 -0.409 0.000 1.413 32 A CB -0.766 18.149 19.000 -0.142 0.000 1.112 32 A HN 0.597 nan 8.150 nan 0.000 0.606 33 L N 1.048 121.819 121.223 -0.753 0.000 2.422 33 L HA 0.841 5.179 4.340 -0.004 0.000 0.264 33 L C -0.390 176.223 176.870 -0.429 0.000 0.984 33 L CA -0.270 54.103 54.840 -0.779 0.000 0.819 33 L CB 2.068 43.485 42.059 -1.070 0.000 1.330 33 L HN 0.428 nan 8.230 nan 0.000 0.410 34 A N 3.069 125.631 122.820 -0.430 0.000 2.413 34 A HA 0.800 5.117 4.320 -0.004 0.000 0.307 34 A C -2.223 175.079 177.584 -0.469 0.000 1.087 34 A CA -0.431 51.425 52.037 -0.302 0.000 0.750 34 A CB 1.006 19.843 19.000 -0.271 0.000 1.296 34 A HN 0.722 nan 8.150 nan 0.000 0.423 35 W N 0.400 121.560 121.300 -0.234 0.000 2.587 35 W HA 0.664 5.321 4.660 -0.004 0.000 0.324 35 W C -1.193 175.165 176.519 -0.267 0.000 1.040 35 W CA 0.098 57.373 57.345 -0.115 0.000 1.222 35 W CB 1.570 31.077 29.460 0.079 0.000 1.381 35 W HN 0.621 nan 8.180 nan 0.000 0.483 36 Y N 1.174 121.640 120.300 0.278 0.000 2.524 36 Y HA 0.446 4.994 4.550 -0.004 0.000 0.344 36 Y C 0.018 175.956 175.900 0.064 0.000 1.012 36 Y CA -1.366 56.834 58.100 0.166 0.000 1.068 36 Y CB 2.021 40.587 38.460 0.177 0.000 1.249 36 Y HN 0.300 nan 8.280 nan 0.000 0.468 37 Q N 2.064 121.918 119.800 0.090 0.000 2.345 37 Q HA 0.492 4.829 4.340 -0.004 0.000 0.268 37 Q C -1.677 174.262 176.000 -0.102 0.000 1.054 37 Q CA -0.913 54.732 55.803 -0.263 0.000 0.835 37 Q CB 2.419 30.939 28.738 -0.362 0.000 1.339 37 Q HN 0.819 nan 8.270 nan 0.000 0.447 38 Q N 3.865 123.562 119.800 -0.172 0.000 2.284 38 Q HA 0.467 4.804 4.340 -0.004 0.000 0.269 38 Q C -1.449 174.507 176.000 -0.072 0.000 1.026 38 Q CA -0.580 55.198 55.803 -0.042 0.000 0.831 38 Q CB 1.540 30.335 28.738 0.095 0.000 1.322 38 Q HN 0.779 nan 8.270 nan 0.000 0.419 39 I N 0.048 120.598 120.570 -0.032 0.000 2.607 39 I HA 0.669 4.836 4.170 -0.004 0.000 0.305 39 I C -2.329 173.792 176.117 0.007 0.000 0.995 39 I CA -2.918 58.374 61.300 -0.013 0.000 1.148 39 I CB 1.224 39.225 38.000 0.002 0.000 1.323 39 I HN 0.445 nan 8.210 nan 0.000 0.461 40 P HA 0.009 nan 4.420 nan 0.000 0.261 40 P C 0.799 178.109 177.300 0.017 0.000 1.165 40 P CA 1.267 64.384 63.100 0.028 0.000 0.759 40 P CB 0.329 32.052 31.700 0.038 0.000 0.772 41 G N 1.017 109.825 108.800 0.012 0.000 2.187 41 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.261 41 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.261 41 G C 0.068 174.966 174.900 -0.003 0.000 1.000 41 G CA -0.061 45.041 45.100 0.003 0.000 0.718 41 G HN 0.549 nan 8.290 nan 0.000 0.519 42 Q N -0.479 119.318 119.800 -0.005 0.000 2.496 42 Q HA 0.670 5.007 4.340 -0.004 0.000 0.286 42 Q C 0.437 176.423 176.000 -0.023 0.000 1.103 42 Q CA -0.017 55.782 55.803 -0.008 0.000 0.813 42 Q CB 1.790 30.529 28.738 0.002 0.000 1.444 42 Q HN 0.657 nan 8.270 nan 0.000 0.443 43 S N -0.002 115.683 115.700 -0.026 0.000 2.652 43 S HA 0.604 5.071 4.470 -0.004 0.000 0.270 43 S C -2.378 172.200 174.600 -0.037 0.000 1.243 43 S CA -1.017 57.152 58.200 -0.051 0.000 0.999 43 S CB 0.510 63.684 63.200 -0.044 0.000 0.973 43 S HN 0.224 nan 8.310 nan 0.000 0.544 44 P HA 0.293 nan 4.420 nan 0.000 0.272 44 P C -0.918 176.436 177.300 0.091 0.000 1.223 44 P CA -0.295 62.797 63.100 -0.014 0.000 0.784 44 P CB 0.330 31.917 31.700 -0.189 0.000 0.923 45 K N 1.667 122.164 120.400 0.161 0.000 2.323 45 K HA 0.384 4.702 4.320 -0.004 0.000 0.259 45 K C -0.768 175.959 176.600 0.212 0.000 0.947 45 K CA -1.065 55.317 56.287 0.157 0.000 0.819 45 K CB 1.440 33.996 32.500 0.095 0.000 1.109 45 K HN 0.277 nan 8.250 nan 0.000 0.429 46 L N 4.616 125.917 121.223 0.130 0.000 2.410 46 L HA 0.087 4.425 4.340 -0.004 0.000 0.273 46 L C 0.139 177.013 176.870 0.008 0.000 1.144 46 L CA 0.672 55.447 54.840 -0.107 0.000 0.863 46 L CB 0.169 42.017 42.059 -0.353 0.000 1.140 46 L HN 0.774 nan 8.230 nan 0.000 0.463 47 L N 5.174 126.411 121.223 0.024 0.000 2.547 47 L HA 0.322 4.660 4.340 -0.004 0.000 0.218 47 L C -0.203 176.819 176.870 0.253 0.000 1.048 47 L CA -0.011 54.925 54.840 0.160 0.000 0.859 47 L CB 0.339 42.481 42.059 0.138 0.000 1.128 47 L HN 0.444 nan 8.230 nan 0.000 0.483 48 I N 0.018 120.729 120.570 0.235 0.000 2.569 48 I HA 0.261 4.428 4.170 -0.004 0.000 0.290 48 I C -1.009 175.220 176.117 0.187 0.000 1.088 48 I CA -0.662 60.791 61.300 0.255 0.000 1.047 48 I CB 1.617 39.850 38.000 0.388 0.000 1.237 48 I HN -0.001 nan 8.210 nan 0.000 0.421 49 Y N 2.340 122.689 120.300 0.083 0.000 2.509 49 Y HA 0.573 5.120 4.550 -0.004 0.000 0.341 49 Y C 0.708 176.662 175.900 0.090 0.000 1.038 49 Y CA -1.243 56.879 58.100 0.037 0.000 1.089 49 Y CB 1.532 39.994 38.460 0.003 0.000 1.241 49 Y HN 0.713 nan 8.280 nan 0.000 0.468 50 S N 0.891 116.702 115.700 0.184 0.000 3.608 50 S HA -0.137 4.331 4.470 -0.004 0.000 0.382 50 S C 0.893 175.500 174.600 0.013 0.000 0.945 50 S CA 0.755 59.016 58.200 0.101 0.000 1.256 50 S CB -2.358 60.918 63.200 0.127 0.000 0.913 50 S HN 2.815 nan 8.310 nan 0.000 0.518 51 A N -0.102 122.728 122.820 0.017 0.000 2.070 51 A HA -0.244 4.073 4.320 -0.004 0.000 0.231 51 A C 1.538 179.227 177.584 0.174 0.000 0.501 51 A CA 2.161 54.273 52.037 0.125 0.000 1.119 51 A CB -2.398 16.731 19.000 0.216 0.000 1.430 51 A HN 2.598 nan 8.150 nan 0.000 0.706 52 S N -1.103 114.622 115.700 0.042 0.000 3.041 52 S HA 0.422 4.889 4.470 -0.004 0.000 0.250 52 S C -0.586 173.951 174.600 -0.107 0.000 0.898 52 S CA 0.019 58.223 58.200 0.007 0.000 1.100 52 S CB -0.288 62.923 63.200 0.019 0.000 1.149 52 S HN 0.636 nan 8.310 nan 0.000 0.540 53 N N 2.182 120.724 118.700 -0.262 0.000 2.372 53 N HA 0.344 5.082 4.740 -0.004 0.000 0.285 53 N C -0.750 174.591 175.510 -0.282 0.000 1.008 53 N CA -0.492 52.281 53.050 -0.462 0.000 0.880 53 N CB 1.602 39.381 38.487 -1.179 0.000 1.239 53 N HN 0.322 nan 8.380 nan 0.000 0.484 54 R N 1.502 121.988 120.500 -0.024 0.000 2.442 54 R HA 0.076 4.414 4.340 -0.004 0.000 0.291 54 R C -0.068 176.465 176.300 0.388 0.000 1.069 54 R CA -0.185 56.016 56.100 0.168 0.000 1.022 54 R CB 0.485 30.866 30.300 0.136 0.000 0.976 54 R HN 0.492 nan 8.270 nan 0.000 0.443 55 Y N 1.506 121.993 120.300 0.311 0.000 2.281 55 Y HA -0.032 4.516 4.550 -0.004 0.000 0.337 55 Y C 0.895 176.905 175.900 0.182 0.000 1.304 55 Y CA 0.029 58.311 58.100 0.303 0.000 1.465 55 Y CB 0.763 39.334 38.460 0.186 0.000 1.350 55 Y HN 0.544 nan 8.280 nan 0.000 0.575 56 T N 1.793 115.940 114.554 -0.679 0.000 2.946 56 T HA 0.323 4.671 4.350 -0.004 0.000 0.311 56 T C 1.108 175.678 174.700 -0.217 0.000 1.063 56 T CA 1.236 63.073 62.100 -0.439 0.000 1.139 56 T CB -0.531 67.988 68.868 -0.581 0.000 0.994 56 T HN 1.333 nan 8.240 nan 0.000 0.547 57 G N 2.810 111.570 108.800 -0.066 0.000 2.245 57 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.264 57 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.264 57 G C 0.282 175.245 174.900 0.105 0.000 0.985 57 G CA 0.211 45.324 45.100 0.020 0.000 0.625 57 G HN 1.060 nan 8.290 nan 0.000 0.536 58 V N 4.401 124.403 119.914 0.148 0.000 2.415 58 V HA 0.323 4.440 4.120 -0.004 0.000 0.267 58 V C -0.790 175.455 176.094 0.250 0.000 1.042 58 V CA -0.945 61.509 62.300 0.257 0.000 1.000 58 V CB 0.708 32.705 31.823 0.290 0.000 1.015 58 V HN 0.352 nan 8.190 nan 0.000 0.478 59 P HA -0.020 nan 4.420 nan 0.000 0.264 59 P C 0.451 177.783 177.300 0.054 0.000 1.179 59 P CA 0.022 63.195 63.100 0.121 0.000 0.763 59 P CB 0.839 32.575 31.700 0.060 0.000 0.806 60 D N 2.159 122.551 120.400 -0.013 0.000 2.315 60 D HA -0.177 4.460 4.640 -0.004 0.000 0.211 60 D C 1.908 178.134 176.300 -0.125 0.000 0.977 60 D CA 1.140 55.112 54.000 -0.046 0.000 0.894 60 D CB -0.011 40.760 40.800 -0.048 0.000 0.910 60 D HN 0.594 nan 8.370 nan 0.000 0.490 61 R N 0.149 120.504 120.500 -0.241 0.000 2.148 61 R HA -0.062 4.275 4.340 -0.004 0.000 0.227 61 R C 0.615 176.651 176.300 -0.440 0.000 1.103 61 R CA 0.454 56.326 56.100 -0.379 0.000 0.983 61 R CB -0.474 29.507 30.300 -0.531 0.000 0.874 61 R HN -0.003 nan 8.270 nan 0.000 0.451 62 F N 1.492 121.363 119.950 -0.132 0.000 2.420 62 F HA 0.332 4.857 4.527 -0.004 0.000 0.352 62 F C 0.184 175.774 175.800 -0.350 0.000 1.108 62 F CA -0.423 57.408 58.000 -0.281 0.000 1.162 62 F CB 1.839 40.794 39.000 -0.075 0.000 1.118 62 F HN -0.112 nan 8.300 nan 0.000 0.510 63 T N 2.106 116.421 114.554 -0.399 0.000 2.896 63 T HA 0.819 5.167 4.350 -0.004 0.000 0.297 63 T C -1.170 173.228 174.700 -0.504 0.000 1.108 63 T CA -0.791 61.107 62.100 -0.335 0.000 1.004 63 T CB 1.987 70.707 68.868 -0.247 0.000 1.159 63 T HN 0.697 nan 8.240 nan 0.000 0.499 64 A N 1.352 124.014 122.820 -0.263 0.000 2.572 64 A HA 0.942 5.259 4.320 -0.004 0.000 0.295 64 A C -0.507 177.067 177.584 -0.015 0.000 1.072 64 A CA -0.589 51.345 52.037 -0.172 0.000 0.691 64 A CB 1.630 20.625 19.000 -0.009 0.000 1.291 64 A HN 1.169 nan 8.150 nan 0.000 0.404 65 S N -0.184 115.563 115.700 0.078 0.000 2.705 65 S HA 0.968 5.435 4.470 -0.004 0.000 0.280 65 S C 0.014 174.719 174.600 0.174 0.000 1.174 65 S CA 0.160 58.411 58.200 0.084 0.000 0.823 65 S CB 0.923 64.125 63.200 0.004 0.000 1.162 65 S HN 2.898 nan 8.310 nan 0.000 0.487 66 G N -0.208 108.625 108.800 0.056 0.000 2.629 66 G HA2 0.442 4.400 3.960 -0.004 0.000 0.686 66 G HA3 0.442 4.400 3.960 -0.004 0.000 0.686 66 G C -0.506 174.340 174.900 -0.091 0.000 1.232 66 G CA 0.042 45.074 45.100 -0.114 0.000 0.803 66 G HN 2.448 nan 8.290 nan 0.000 0.638 67 S N -0.132 115.336 115.700 -0.387 0.000 2.388 67 S HA 0.835 5.302 4.470 -0.004 0.000 0.279 67 S C 0.551 174.976 174.600 -0.292 0.000 0.987 67 S CA 0.779 58.895 58.200 -0.140 0.000 0.993 67 S CB 1.136 64.330 63.200 -0.009 0.000 1.207 67 S HN 3.136 nan 8.310 nan 0.000 0.425 68 G N 1.978 110.614 108.800 -0.273 0.000 1.695 68 G HA2 0.046 4.004 3.960 -0.004 0.000 0.089 68 G HA3 0.046 4.004 3.960 -0.004 0.000 0.089 68 G C 0.469 175.265 174.900 -0.174 0.000 1.061 68 G CA 0.695 45.673 45.100 -0.203 0.000 1.207 68 G HN 1.498 nan 8.290 nan 0.000 0.389 69 T N 0.495 114.880 114.554 -0.281 0.000 2.958 69 T HA 0.367 4.714 4.350 -0.004 0.000 0.256 69 T C -0.826 173.792 174.700 -0.138 0.000 0.983 69 T CA 1.200 63.244 62.100 -0.094 0.000 0.924 69 T CB 0.089 68.924 68.868 -0.054 0.000 1.136 69 T HN 0.295 nan 8.240 nan 0.000 0.506 70 D N 0.767 120.899 120.400 -0.447 0.000 2.391 70 D HA 0.567 5.204 4.640 -0.004 0.000 0.245 70 D C -1.152 174.804 176.300 -0.573 0.000 1.069 70 D CA -0.165 53.661 54.000 -0.289 0.000 0.831 70 D CB 1.223 41.928 40.800 -0.158 0.000 1.204 70 D HN 0.210 nan 8.370 nan 0.000 0.503 71 F N -0.033 119.983 119.950 0.110 0.000 2.588 71 F HA 0.605 5.129 4.527 -0.004 0.000 0.314 71 F C 0.447 176.431 175.800 0.307 0.000 1.069 71 F CA -0.906 57.216 58.000 0.204 0.000 0.931 71 F CB 2.478 41.620 39.000 0.237 0.000 1.260 71 F HN -0.006 nan 8.300 nan 0.000 0.465 72 T N 1.855 116.675 114.554 0.443 0.000 2.971 72 T HA 0.516 4.864 4.350 -0.004 0.000 0.304 72 T C -1.755 172.919 174.700 -0.043 0.000 1.038 72 T CA -0.422 61.813 62.100 0.224 0.000 1.007 72 T CB 0.536 69.444 68.868 0.066 0.000 1.055 72 T HN 0.445 nan 8.240 nan 0.000 0.451 73 F N 3.911 123.495 119.950 -0.610 0.000 2.404 73 F HA 0.704 5.229 4.527 -0.004 0.000 0.339 73 F C -0.032 175.461 175.800 -0.512 0.000 1.105 73 F CA -0.007 57.400 58.000 -0.987 0.000 1.087 73 F CB 1.548 39.455 39.000 -1.822 0.000 1.143 73 F HN 0.576 nan 8.300 nan 0.000 0.491 74 T N 7.022 121.045 114.554 -0.885 0.000 2.912 74 T HA 0.557 4.904 4.350 -0.004 0.000 0.299 74 T C -0.730 173.644 174.700 -0.543 0.000 1.052 74 T CA -0.542 61.247 62.100 -0.518 0.000 0.996 74 T CB 1.534 70.207 68.868 -0.325 0.000 1.070 74 T HN 0.396 nan 8.240 nan 0.000 0.465 75 I N 2.708 123.103 120.570 -0.291 0.000 2.420 75 I HA 0.186 4.353 4.170 -0.004 0.000 0.282 75 I C 1.623 177.625 176.117 -0.192 0.000 1.019 75 I CA -0.666 60.496 61.300 -0.230 0.000 1.130 75 I CB 1.773 39.720 38.000 -0.088 0.000 1.262 75 I HN 0.825 nan 8.210 nan 0.000 0.454 76 S N 3.386 118.960 115.700 -0.210 0.000 2.368 76 S HA -0.184 4.284 4.470 -0.004 0.000 0.226 76 S C 1.008 175.534 174.600 -0.125 0.000 1.044 76 S CA 1.220 59.327 58.200 -0.156 0.000 1.062 76 S CB -0.119 62.989 63.200 -0.154 0.000 0.931 76 S HN 0.596 nan 8.310 nan 0.000 0.440 77 S N 0.758 116.374 115.700 -0.140 0.000 2.721 77 S HA 0.507 4.975 4.470 -0.004 0.000 0.264 77 S C -0.700 173.839 174.600 -0.102 0.000 1.161 77 S CA -0.823 57.316 58.200 -0.101 0.000 1.113 77 S CB 1.087 64.234 63.200 -0.089 0.000 1.079 77 S HN 0.328 nan 8.310 nan 0.000 0.479 78 V N 5.876 125.754 119.914 -0.061 0.000 2.617 78 V HA 0.131 4.249 4.120 -0.004 0.000 0.304 78 V C 0.564 176.652 176.094 -0.009 0.000 1.040 78 V CA 0.541 62.829 62.300 -0.020 0.000 1.149 78 V CB 0.561 32.398 31.823 0.023 0.000 0.914 78 V HN 0.789 nan 8.190 nan 0.000 0.487 79 Q N 2.711 122.518 119.800 0.011 0.000 2.297 79 Q HA 0.578 4.915 4.340 -0.004 0.000 0.268 79 Q C 1.267 177.303 176.000 0.061 0.000 1.045 79 Q CA -0.279 55.537 55.803 0.021 0.000 0.861 79 Q CB 1.985 30.727 28.738 0.007 0.000 1.344 79 Q HN 0.743 nan 8.270 nan 0.000 0.452 80 A N 1.677 124.526 122.820 0.049 0.000 1.915 80 A HA -0.266 4.051 4.320 -0.004 0.000 0.220 80 A C 1.590 179.224 177.584 0.083 0.000 1.198 80 A CA 2.325 54.396 52.037 0.055 0.000 0.647 80 A CB -0.582 18.440 19.000 0.037 0.000 0.825 80 A HN 0.841 nan 8.150 nan 0.000 0.456 81 E N -0.071 120.187 120.200 0.096 0.000 2.516 81 E HA -0.114 4.233 4.350 -0.004 0.000 0.199 81 E C -0.157 176.557 176.600 0.190 0.000 1.069 81 E CA 0.974 57.447 56.400 0.122 0.000 0.876 81 E CB -0.373 29.397 29.700 0.117 0.000 0.843 81 E HN 0.609 nan 8.360 nan 0.000 0.530 82 D N 0.845 121.384 120.400 0.230 0.000 2.349 82 D HA 0.088 4.726 4.640 -0.004 0.000 0.214 82 D C 0.625 177.144 176.300 0.364 0.000 1.063 82 D CA 0.027 54.255 54.000 0.381 0.000 0.847 82 D CB 0.223 41.258 40.800 0.392 0.000 0.933 82 D HN 0.236 nan 8.370 nan 0.000 0.513 83 L N 1.345 122.705 121.223 0.227 0.000 2.416 83 L HA 0.326 4.663 4.340 -0.004 0.000 0.243 83 L C 0.599 177.563 176.870 0.156 0.000 1.373 83 L CA -0.304 54.657 54.840 0.202 0.000 1.227 83 L CB -0.329 41.815 42.059 0.140 0.000 1.428 83 L HN -0.115 nan 8.230 nan 0.000 0.425 84 A N 1.099 124.005 122.820 0.144 0.000 2.539 84 A HA 0.832 5.149 4.320 -0.004 0.000 0.272 84 A C -0.782 176.708 177.584 -0.157 0.000 1.286 84 A CA -0.687 51.324 52.037 -0.043 0.000 0.792 84 A CB 0.914 19.813 19.000 -0.169 0.000 1.355 84 A HN 0.231 nan 8.150 nan 0.000 0.472 85 L N 0.358 121.396 121.223 -0.308 0.000 2.334 85 L HA 0.477 4.814 4.340 -0.004 0.000 0.277 85 L C -1.497 174.966 176.870 -0.679 0.000 1.075 85 L CA -0.198 54.414 54.840 -0.380 0.000 0.804 85 L CB 0.844 42.705 42.059 -0.330 0.000 1.174 85 L HN 0.648 nan 8.230 nan 0.000 0.438 86 Y N 1.889 121.992 120.300 -0.329 0.000 2.361 86 Y HA 0.443 4.990 4.550 -0.004 0.000 0.337 86 Y C -0.769 175.005 175.900 -0.210 0.000 0.965 86 Y CA -0.614 57.343 58.100 -0.239 0.000 1.091 86 Y CB 1.304 39.550 38.460 -0.357 0.000 1.182 86 Y HN 0.289 nan 8.280 nan 0.000 0.450 87 Y N 1.407 121.849 120.300 0.237 0.000 2.387 87 Y HA 0.503 5.050 4.550 -0.004 0.000 0.336 87 Y C 0.088 176.065 175.900 0.128 0.000 1.067 87 Y CA -0.805 57.420 58.100 0.208 0.000 1.114 87 Y CB 1.493 40.062 38.460 0.181 0.000 1.208 87 Y HN 0.633 nan 8.280 nan 0.000 0.458 88 c N 4.034 122.654 118.600 0.035 0.000 2.370 88 c HA 0.575 5.143 4.570 -0.004 0.000 0.354 88 c C -0.676 173.293 174.090 -0.202 0.000 1.218 88 c CA -0.121 55.906 56.329 -0.505 0.000 2.154 88 c CB 0.439 42.618 42.510 -0.551 0.000 2.391 88 c HN 0.855 nan 8.230 nan 0.000 0.540 89 Q N 3.142 122.700 119.800 -0.403 0.000 2.313 89 Q HA 0.332 4.670 4.340 -0.004 0.000 0.260 89 Q C -1.644 174.046 176.000 -0.517 0.000 0.972 89 Q CA -0.218 55.309 55.803 -0.460 0.000 0.886 89 Q CB 2.034 30.433 28.738 -0.565 0.000 1.373 89 Q HN 0.917 nan 8.270 nan 0.000 0.416 90 Q N 1.956 121.483 119.800 -0.455 0.000 2.256 90 Q HA 0.428 4.765 4.340 -0.004 0.000 0.257 90 Q C -0.898 174.853 176.000 -0.416 0.000 0.936 90 Q CA -0.173 55.353 55.803 -0.461 0.000 0.903 90 Q CB 0.892 29.467 28.738 -0.271 0.000 1.263 90 Q HN 0.696 nan 8.270 nan 0.000 0.440 91 H N 0.776 119.574 119.070 -0.453 0.000 2.674 91 H HA 0.256 4.809 4.556 -0.005 0.000 0.235 91 H C -0.789 174.284 175.328 -0.426 0.000 1.330 91 H CA -0.756 54.715 56.048 -0.962 0.000 1.052 91 H CB -0.382 28.616 29.762 -1.274 0.000 1.954 91 H HN 0.724 nan 8.280 nan 0.000 0.566 92 Y N 1.137 121.375 120.300 -0.103 0.000 2.230 92 Y HA 0.270 4.817 4.550 -0.004 0.000 0.294 92 Y C 0.244 176.315 175.900 0.285 0.000 1.120 92 Y CA 0.993 59.129 58.100 0.060 0.000 1.129 92 Y CB 0.753 39.213 38.460 -0.001 0.000 1.040 92 Y HN 0.406 nan 8.280 nan 0.000 0.519 93 T N 0.409 115.219 114.554 0.428 0.000 2.912 93 T HA 0.381 4.728 4.350 -0.004 0.000 0.299 93 T C -0.775 174.072 174.700 0.245 0.000 1.052 93 T CA -0.386 61.866 62.100 0.253 0.000 0.996 93 T CB 0.756 69.700 68.868 0.127 0.000 1.070 93 T HN 0.345 nan 8.240 nan 0.000 0.465 94 T N 3.411 117.851 114.554 -0.189 0.000 2.898 94 T HA 0.541 4.888 4.350 -0.004 0.000 0.301 94 T C -2.203 172.386 174.700 -0.185 0.000 1.049 94 T CA -1.096 60.699 62.100 -0.508 0.000 1.095 94 T CB 0.353 68.785 68.868 -0.726 0.000 0.976 94 T HN 0.504 nan 8.240 nan 0.000 0.539 95 P HA 0.181 nan 4.420 nan 0.000 0.279 95 P C -0.547 176.752 177.300 -0.002 0.000 1.239 95 P CA -0.816 62.150 63.100 -0.223 0.000 0.789 95 P CB 0.569 32.200 31.700 -0.114 0.000 0.933 96 W N 1.687 122.971 121.300 -0.027 0.000 2.223 96 W HA 0.203 4.862 4.660 -0.003 0.000 0.334 96 W C 0.797 177.259 176.519 -0.096 0.000 1.334 96 W CA -0.513 56.778 57.345 -0.090 0.000 1.246 96 W CB 0.390 29.777 29.460 -0.121 0.000 1.184 96 W HN 0.322 nan 8.180 nan 0.000 0.563 97 T N 0.334 114.944 114.554 0.094 0.000 2.876 97 T HA 0.621 4.969 4.350 -0.004 0.000 0.289 97 T C -0.970 173.678 174.700 -0.085 0.000 1.014 97 T CA -0.952 61.187 62.100 0.064 0.000 0.986 97 T CB 1.322 70.235 68.868 0.075 0.000 1.021 97 T HN 0.136 nan 8.240 nan 0.000 0.458 98 F N 0.796 120.750 119.950 0.006 0.000 2.470 98 F HA 0.697 5.221 4.527 -0.005 0.000 0.329 98 F C 1.308 177.119 175.800 0.017 0.000 1.072 98 F CA -0.463 57.526 58.000 -0.018 0.000 0.989 98 F CB 1.454 40.402 39.000 -0.087 0.000 1.193 98 F HN 0.992 nan 8.300 nan 0.000 0.481 99 G N 0.096 109.030 108.800 0.223 0.000 2.651 99 G HA2 0.372 4.330 3.960 -0.004 0.000 0.260 99 G HA3 0.372 4.330 3.960 -0.004 0.000 0.260 99 G C 0.953 176.001 174.900 0.247 0.000 1.216 99 G CA -0.273 44.925 45.100 0.163 0.000 0.913 99 G HN 0.931 nan 8.290 nan 0.000 0.535 100 G N -1.388 107.513 108.800 0.169 0.000 2.848 100 G HA2 0.474 4.431 3.960 -0.004 0.000 0.208 100 G HA3 0.474 4.431 3.960 -0.004 0.000 0.208 100 G C 0.991 175.968 174.900 0.129 0.000 1.152 100 G CA 0.932 46.129 45.100 0.161 0.000 0.789 100 G HN 1.952 nan 8.290 nan 0.000 0.531 101 G N -1.611 107.216 108.800 0.044 0.000 2.721 101 G HA2 0.111 4.068 3.960 -0.004 0.000 0.686 101 G HA3 0.111 4.068 3.960 -0.004 0.000 0.686 101 G C -0.543 174.224 174.900 -0.223 0.000 1.236 101 G CA -0.326 44.569 45.100 -0.341 0.000 0.786 101 G HN 0.637 nan 8.290 nan 0.000 0.616 102 T N 1.698 116.125 114.554 -0.212 0.000 2.890 102 T HA 0.526 4.874 4.350 -0.004 0.000 0.295 102 T C -0.014 174.626 174.700 -0.100 0.000 0.993 102 T CA -0.569 61.467 62.100 -0.107 0.000 0.979 102 T CB 1.596 70.497 68.868 0.054 0.000 0.967 102 T HN 0.779 nan 8.240 nan 0.000 0.441 103 K N 4.256 124.523 120.400 -0.222 0.000 2.248 103 K HA 0.456 4.774 4.320 -0.004 0.000 0.281 103 K C -0.683 176.013 176.600 0.160 0.000 1.054 103 K CA -0.589 55.653 56.287 -0.075 0.000 0.903 103 K CB 0.133 32.502 32.500 -0.219 0.000 1.077 103 K HN 0.509 nan 8.250 nan 0.000 0.474 104 L N 4.753 126.120 121.223 0.240 0.000 2.331 104 L HA 0.332 4.669 4.340 -0.004 0.000 0.278 104 L C 0.184 177.220 176.870 0.276 0.000 1.106 104 L CA -0.422 54.575 54.840 0.261 0.000 0.824 104 L CB 0.902 43.125 42.059 0.274 0.000 1.142 104 L HN 0.777 nan 8.230 nan 0.000 0.443 105 E N 3.321 123.694 120.200 0.288 0.000 2.343 105 E HA 0.503 4.851 4.350 -0.004 0.000 0.270 105 E C -1.013 175.719 176.600 0.220 0.000 0.895 105 E CA -0.892 55.678 56.400 0.283 0.000 0.767 105 E CB 1.848 31.791 29.700 0.404 0.000 1.248 105 E HN 0.198 nan 8.360 nan 0.000 0.440 106 I N 2.031 122.694 120.570 0.155 0.000 2.471 106 I HA 0.127 4.295 4.170 -0.004 0.000 0.286 106 I C 0.294 176.446 176.117 0.058 0.000 1.079 106 I CA -0.208 61.139 61.300 0.078 0.000 1.398 106 I CB 0.486 38.489 38.000 0.005 0.000 1.403 106 I HN 0.673 nan 8.210 nan 0.000 0.530 107 K N 7.654 128.076 120.400 0.036 0.000 2.205 107 K HA 0.450 4.768 4.320 -0.004 0.000 0.279 107 K C -0.190 176.265 176.600 -0.242 0.000 1.027 107 K CA -0.408 55.871 56.287 -0.013 0.000 0.932 107 K CB 0.961 33.516 32.500 0.092 0.000 1.032 107 K HN 0.741 nan 8.250 nan 0.000 0.466 108 R N 1.970 122.107 120.500 -0.605 0.000 2.846 108 R HA 0.687 5.024 4.340 -0.004 0.000 0.263 108 R C -1.203 174.898 176.300 -0.332 0.000 1.080 108 R CA -1.133 54.684 56.100 -0.472 0.000 0.961 108 R CB 0.539 30.522 30.300 -0.528 0.000 1.231 108 R HN 0.479 nan 8.270 nan 0.000 0.465 109 A N 1.102 123.832 122.820 -0.151 0.000 2.498 109 A HA 0.157 4.474 4.320 -0.004 0.000 0.239 109 A C -0.571 177.074 177.584 0.102 0.000 1.068 109 A CA -0.070 51.962 52.037 -0.007 0.000 0.766 109 A CB -0.228 18.773 19.000 0.002 0.000 1.003 109 A HN 0.644 nan 8.150 nan 0.000 0.497 110 D N 0.486 121.005 120.400 0.198 0.000 2.472 110 D HA 0.421 5.058 4.640 -0.004 0.000 0.237 110 D C 0.130 176.577 176.300 0.245 0.000 1.141 110 D CA 1.601 55.784 54.000 0.304 0.000 0.875 110 D CB 0.822 41.754 40.800 0.219 0.000 1.192 110 D HN 0.764 nan 8.370 nan 0.000 0.450 111 A N 1.191 124.197 122.820 0.309 0.000 2.402 111 A HA 0.657 4.974 4.320 -0.004 0.000 0.291 111 A C -0.373 177.309 177.584 0.164 0.000 1.051 111 A CA -0.684 51.475 52.037 0.204 0.000 0.716 111 A CB 1.296 20.405 19.000 0.182 0.000 1.223 111 A HN 0.546 nan 8.150 nan 0.000 0.425 112 A N 4.248 127.128 122.820 0.100 0.000 2.425 112 A HA 0.683 5.000 4.320 -0.004 0.000 0.249 112 A C -2.127 175.453 177.584 -0.007 0.000 1.084 112 A CA -1.114 50.931 52.037 0.013 0.000 0.781 112 A CB -0.307 18.718 19.000 0.042 0.000 1.019 112 A HN 0.607 nan 8.150 nan 0.000 0.490 113 P HA 0.194 nan 4.420 nan 0.000 0.275 113 P C -0.520 176.805 177.300 0.041 0.000 1.228 113 P CA 0.004 63.123 63.100 0.031 0.000 0.786 113 P CB 0.754 32.373 31.700 -0.136 0.000 0.927 114 T N 1.995 116.606 114.554 0.096 0.000 2.728 114 T HA 0.296 4.644 4.350 -0.004 0.000 0.296 114 T C 0.145 174.910 174.700 0.109 0.000 0.940 114 T CA -0.272 61.878 62.100 0.084 0.000 1.013 114 T CB 0.291 69.212 68.868 0.089 0.000 0.912 114 T HN 0.098 nan 8.240 nan 0.000 0.484 115 V N 3.585 123.545 119.914 0.075 0.000 2.435 115 V HA 0.595 4.712 4.120 -0.004 0.000 0.290 115 V C 0.075 176.232 176.094 0.105 0.000 1.030 115 V CA -0.637 61.714 62.300 0.085 0.000 0.881 115 V CB 1.780 33.606 31.823 0.005 0.000 0.983 115 V HN 0.916 nan 8.190 nan 0.000 0.445 116 S N 4.832 120.649 115.700 0.194 0.000 2.571 116 S HA 0.675 5.142 4.470 -0.004 0.000 0.284 116 S C -0.697 173.997 174.600 0.156 0.000 1.128 116 S CA -0.393 57.915 58.200 0.179 0.000 0.970 116 S CB 1.833 65.316 63.200 0.471 0.000 1.039 116 S HN 0.690 nan 8.310 nan 0.000 0.485 117 I N 2.797 123.273 120.570 -0.156 0.000 2.530 117 I HA 0.679 4.846 4.170 -0.004 0.000 0.297 117 I C -1.908 173.942 176.117 -0.444 0.000 1.011 117 I CA -1.062 60.212 61.300 -0.044 0.000 1.107 117 I CB 0.997 39.054 38.000 0.094 0.000 1.285 117 I HN 0.543 nan 8.210 nan 0.000 0.436 118 F N 6.664 126.610 119.950 -0.007 0.000 2.539 118 F HA 0.553 5.078 4.527 -0.004 0.000 0.318 118 F C -2.357 173.278 175.800 -0.275 0.000 1.135 118 F CA -2.219 55.703 58.000 -0.130 0.000 0.915 118 F CB 1.381 40.349 39.000 -0.055 0.000 1.176 118 F HN 0.245 nan 8.300 nan 0.000 0.440 119 P HA 0.234 nan 4.420 nan 0.000 0.274 119 P C -2.582 174.561 177.300 -0.262 0.000 1.256 119 P CA -1.161 61.589 63.100 -0.583 0.000 0.795 119 P CB 0.171 31.401 31.700 -0.782 0.000 1.038 120 P HA 0.056 nan 4.420 nan 0.000 0.268 120 P C -0.257 176.942 177.300 -0.167 0.000 1.205 120 P CA 0.118 63.037 63.100 -0.302 0.000 0.771 120 P CB 0.193 31.556 31.700 -0.562 0.000 0.858 121 S N 0.814 116.446 115.700 -0.114 0.000 2.603 121 S HA 0.156 4.623 4.470 -0.004 0.000 0.268 121 S C 1.214 175.782 174.600 -0.052 0.000 1.317 121 S CA -0.331 57.832 58.200 -0.061 0.000 1.012 121 S CB 0.639 63.813 63.200 -0.043 0.000 0.926 121 S HN 0.302 nan 8.310 nan 0.000 0.539 122 S N 1.117 116.802 115.700 -0.024 0.000 2.399 122 S HA -0.117 4.351 4.470 -0.004 0.000 0.231 122 S C 1.718 176.309 174.600 -0.015 0.000 1.022 122 S CA 1.428 59.622 58.200 -0.010 0.000 0.983 122 S CB -0.494 62.707 63.200 0.003 0.000 0.803 122 S HN 0.838 nan 8.310 nan 0.000 0.480 123 E N 0.994 121.182 120.200 -0.020 0.000 2.110 123 E HA -0.215 4.133 4.350 -0.004 0.000 0.193 123 E C 2.249 178.832 176.600 -0.028 0.000 0.988 123 E CA 0.979 57.367 56.400 -0.020 0.000 0.804 123 E CB -0.144 29.545 29.700 -0.019 0.000 0.745 123 E HN 0.557 nan 8.360 nan 0.000 0.458 124 Q N 0.475 120.249 119.800 -0.044 0.000 2.123 124 Q HA -0.144 4.194 4.340 -0.004 0.000 0.199 124 Q C 2.100 178.069 176.000 -0.053 0.000 0.966 124 Q CA 0.635 56.404 55.803 -0.056 0.000 0.845 124 Q CB 0.176 28.863 28.738 -0.084 0.000 0.907 124 Q HN 0.184 nan 8.270 nan 0.000 0.439 125 L N 1.106 122.298 121.223 -0.051 0.000 2.127 125 L HA -0.149 4.188 4.340 -0.004 0.000 0.211 125 L C 2.651 179.519 176.870 -0.004 0.000 1.089 125 L CA 2.294 57.119 54.840 -0.026 0.000 0.757 125 L CB -1.767 40.292 42.059 0.001 0.000 0.899 125 L HN 0.503 nan 8.230 nan 0.000 0.434 126 T N -3.805 110.746 114.554 -0.006 0.000 2.962 126 T HA -0.098 4.249 4.350 -0.004 0.000 0.270 126 T C 1.752 176.450 174.700 -0.004 0.000 1.088 126 T CA 1.093 63.193 62.100 -0.000 0.000 1.127 126 T CB -0.397 68.470 68.868 -0.001 0.000 0.883 126 T HN 0.391 nan 8.240 nan 0.000 0.493 127 S N 0.218 115.911 115.700 -0.012 0.000 2.575 127 S HA 0.458 4.925 4.470 -0.004 0.000 0.215 127 S C 1.778 176.371 174.600 -0.011 0.000 0.966 127 S CA 0.252 58.444 58.200 -0.012 0.000 0.911 127 S CB -0.587 62.602 63.200 -0.019 0.000 0.780 127 S HN 1.261 nan 8.310 nan 0.000 0.514 128 G N -0.122 108.674 108.800 -0.007 0.000 2.143 128 G HA2 -0.059 3.898 3.960 -0.004 0.000 0.249 128 G HA3 -0.059 3.898 3.960 -0.004 0.000 0.249 128 G C 0.275 175.170 174.900 -0.009 0.000 0.981 128 G CA -0.256 44.845 45.100 0.000 0.000 0.665 128 G HN 1.143 nan 8.290 nan 0.000 0.528 129 G N -1.037 107.745 108.800 -0.031 0.000 2.432 129 G HA2 0.865 4.822 3.960 -0.004 0.000 0.331 129 G HA3 0.865 4.822 3.960 -0.004 0.000 0.331 129 G C -0.304 174.531 174.900 -0.108 0.000 1.170 129 G CA -0.120 44.946 45.100 -0.057 0.000 0.943 129 G HN 1.680 nan 8.290 nan 0.000 0.483 130 A N 1.000 123.729 122.820 -0.152 0.000 2.768 130 A HA 0.666 4.984 4.320 -0.004 0.000 0.299 130 A C -0.246 177.145 177.584 -0.321 0.000 1.171 130 A CA -0.446 51.398 52.037 -0.322 0.000 0.759 130 A CB 0.826 19.580 19.000 -0.410 0.000 1.267 130 A HN 0.650 nan 8.150 nan 0.000 0.421 131 S N 0.837 116.365 115.700 -0.286 0.000 2.442 131 S HA 0.565 5.032 4.470 -0.004 0.000 0.297 131 S C -0.044 174.407 174.600 -0.249 0.000 1.131 131 S CA -0.467 57.588 58.200 -0.242 0.000 1.092 131 S CB 1.453 64.552 63.200 -0.168 0.000 0.998 131 S HN 0.594 nan 8.310 nan 0.000 0.478 132 V N 4.211 123.975 119.914 -0.250 0.000 2.370 132 V HA 0.423 4.540 4.120 -0.004 0.000 0.283 132 V C -0.149 175.948 176.094 0.006 0.000 1.023 132 V CA -0.651 61.589 62.300 -0.100 0.000 0.857 132 V CB 1.293 33.083 31.823 -0.054 0.000 0.985 132 V HN 0.653 nan 8.190 nan 0.000 0.443 133 V N 3.939 123.915 119.914 0.103 0.000 2.483 133 V HA 0.454 4.572 4.120 -0.004 0.000 0.295 133 V C -0.139 176.046 176.094 0.151 0.000 1.035 133 V CA -0.458 61.859 62.300 0.028 0.000 0.896 133 V CB 1.788 33.465 31.823 -0.243 0.000 0.986 133 V HN 0.998 nan 8.190 nan 0.000 0.447 134 c N 5.984 124.620 118.600 0.061 0.000 2.364 134 c HA 0.699 5.266 4.570 -0.004 0.000 0.324 134 c C -0.591 173.433 174.090 -0.110 0.000 1.234 134 c CA -0.775 55.584 56.329 0.050 0.000 1.417 134 c CB -0.369 42.168 42.510 0.045 0.000 2.101 134 c HN 0.752 nan 8.230 nan 0.000 0.466 135 F N 5.348 125.451 119.950 0.254 0.000 2.421 135 F HA 0.677 5.201 4.527 -0.005 0.000 0.337 135 F C 0.001 175.895 175.800 0.157 0.000 1.105 135 F CA -0.704 57.412 58.000 0.195 0.000 1.049 135 F CB 1.335 40.448 39.000 0.188 0.000 1.139 135 F HN 0.261 nan 8.300 nan 0.000 0.479 136 L N 4.553 125.995 121.223 0.366 0.000 2.401 136 L HA 0.398 4.735 4.340 -0.004 0.000 0.263 136 L C -0.875 176.240 176.870 0.410 0.000 1.004 136 L CA -0.394 54.603 54.840 0.261 0.000 0.881 136 L CB 0.700 42.822 42.059 0.105 0.000 1.219 136 L HN 0.496 nan 8.230 nan 0.000 0.441 137 N N 1.793 120.688 118.700 0.324 0.000 2.370 137 N HA 0.395 5.132 4.740 -0.004 0.000 0.303 137 N C -0.296 175.338 175.510 0.207 0.000 1.103 137 N CA -0.912 52.294 53.050 0.259 0.000 0.848 137 N CB 1.492 40.062 38.487 0.138 0.000 1.235 137 N HN 0.424 nan 8.380 nan 0.000 0.496 138 N N -0.477 118.269 118.700 0.077 0.000 2.727 138 N HA -0.207 4.530 4.740 -0.004 0.000 0.251 138 N C -1.282 174.275 175.510 0.078 0.000 1.040 138 N CA 0.563 53.623 53.050 0.016 0.000 0.712 138 N CB -1.545 36.962 38.487 0.034 0.000 0.912 138 N HN 0.486 nan 8.380 nan 0.000 0.545 139 F N -1.768 118.218 119.950 0.061 0.000 2.541 139 F HA 0.850 5.374 4.527 -0.005 0.000 0.331 139 F C -0.266 175.656 175.800 0.204 0.000 1.057 139 F CA -1.441 56.556 58.000 -0.006 0.000 0.975 139 F CB 1.267 40.098 39.000 -0.283 0.000 1.246 139 F HN 0.021 nan 8.300 nan 0.000 0.484 140 Y N 1.297 121.799 120.300 0.338 0.000 2.424 140 Y HA 0.471 5.019 4.550 -0.004 0.000 0.323 140 Y C -3.074 173.087 175.900 0.436 0.000 1.174 140 Y CA -2.214 56.098 58.100 0.353 0.000 1.060 140 Y CB 2.278 40.858 38.460 0.199 0.000 1.314 140 Y HN 0.444 nan 8.280 nan 0.000 0.439 141 P HA 0.128 nan 4.420 nan 0.000 0.274 141 P C -0.182 176.949 177.300 -0.281 0.000 1.260 141 P CA -0.018 62.520 63.100 -0.936 0.000 0.793 141 P CB 0.688 32.031 31.700 -0.595 0.000 1.048 142 K N -0.234 119.794 120.400 -0.619 0.000 2.283 142 K HA -0.041 4.276 4.320 -0.004 0.000 0.202 142 K C -0.266 176.201 176.600 -0.222 0.000 1.048 142 K CA 0.996 56.906 56.287 -0.629 0.000 0.948 142 K CB -0.532 31.073 32.500 -1.491 0.000 0.742 142 K HN 0.303 nan 8.250 nan 0.000 0.458 143 D N 2.001 122.240 120.400 -0.268 0.000 2.412 143 D HA 0.088 4.725 4.640 -0.004 0.000 0.257 143 D C -0.233 175.978 176.300 -0.148 0.000 1.217 143 D CA 0.714 54.579 54.000 -0.224 0.000 0.897 143 D CB 0.713 41.362 40.800 -0.252 0.000 1.132 143 D HN 0.301 nan 8.370 nan 0.000 0.493 144 I N 1.774 122.254 120.570 -0.150 0.000 2.908 144 I HA 0.240 4.407 4.170 -0.004 0.000 0.300 144 I C -1.699 174.333 176.117 -0.142 0.000 1.385 144 I CA -0.800 60.400 61.300 -0.166 0.000 1.004 144 I CB 2.594 40.350 38.000 -0.406 0.000 1.309 144 I HN 0.054 nan 8.210 nan 0.000 0.449 145 N N 4.238 122.863 118.700 -0.126 0.000 2.410 145 N HA 0.599 5.336 4.740 -0.004 0.000 0.287 145 N C -1.833 173.621 175.510 -0.093 0.000 1.044 145 N CA -0.347 52.651 53.050 -0.086 0.000 0.881 145 N CB 2.128 40.573 38.487 -0.070 0.000 1.405 145 N HN 0.267 nan 8.380 nan 0.000 0.490 146 V N 3.573 123.448 119.914 -0.064 0.000 2.398 146 V HA 0.482 4.599 4.120 -0.004 0.000 0.286 146 V C -0.153 175.902 176.094 -0.065 0.000 1.026 146 V CA -0.564 61.681 62.300 -0.093 0.000 0.868 146 V CB 1.263 33.047 31.823 -0.065 0.000 0.982 146 V HN 0.551 nan 8.190 nan 0.000 0.443 147 K N 3.361 123.680 120.400 -0.135 0.000 2.318 147 K HA 0.524 4.841 4.320 -0.004 0.000 0.249 147 K C -1.579 174.912 176.600 -0.182 0.000 0.942 147 K CA -0.610 55.636 56.287 -0.067 0.000 0.808 147 K CB 2.664 35.137 32.500 -0.045 0.000 1.189 147 K HN 0.548 nan 8.250 nan 0.000 0.428 148 W N 0.721 122.023 121.300 0.005 0.000 2.573 148 W HA 0.524 5.182 4.660 -0.004 0.000 0.326 148 W C -0.506 176.001 176.519 -0.018 0.000 1.049 148 W CA -0.359 56.994 57.345 0.013 0.000 1.220 148 W CB 2.021 31.502 29.460 0.035 0.000 1.373 148 W HN 0.578 nan 8.180 nan 0.000 0.507 149 A N 4.541 127.478 122.820 0.194 0.000 2.343 149 A HA 0.815 5.133 4.320 -0.004 0.000 0.308 149 A C -1.296 176.283 177.584 -0.007 0.000 1.092 149 A CA -0.683 51.385 52.037 0.052 0.000 0.751 149 A CB 0.707 19.694 19.000 -0.023 0.000 1.203 149 A HN 0.601 nan 8.150 nan 0.000 0.452 150 I N 2.140 122.630 120.570 -0.134 0.000 2.382 150 I HA 0.284 4.451 4.170 -0.004 0.000 0.286 150 I C -0.401 175.497 176.117 -0.364 0.000 1.002 150 I CA -0.391 60.677 61.300 -0.386 0.000 1.135 150 I CB 1.588 39.289 38.000 -0.499 0.000 1.288 150 I HN 0.730 nan 8.210 nan 0.000 0.448 151 D N 5.148 125.328 120.400 -0.366 0.000 2.955 151 D HA -0.224 4.413 4.640 -0.004 0.000 0.226 151 D C 1.103 177.315 176.300 -0.147 0.000 1.178 151 D CA 1.765 55.631 54.000 -0.224 0.000 0.808 151 D CB -0.767 39.934 40.800 -0.166 0.000 1.099 151 D HN 1.141 nan 8.370 nan 0.000 0.421 152 G N -1.112 107.605 108.800 -0.138 0.000 2.397 152 G HA2 -0.116 3.842 3.960 -0.004 0.000 0.211 152 G HA3 -0.116 3.842 3.960 -0.004 0.000 0.211 152 G C 0.485 175.341 174.900 -0.073 0.000 1.077 152 G CA 0.434 45.480 45.100 -0.090 0.000 0.649 152 G HN 1.193 nan 8.290 nan 0.000 0.511 153 A N 0.990 123.761 122.820 -0.083 0.000 2.388 153 A HA 0.609 4.926 4.320 -0.004 0.000 0.257 153 A C 0.355 177.913 177.584 -0.045 0.000 1.095 153 A CA 0.145 52.147 52.037 -0.058 0.000 0.791 153 A CB 0.211 19.175 19.000 -0.060 0.000 1.029 153 A HN 0.495 nan 8.150 nan 0.000 0.489 154 E N 0.447 120.638 120.200 -0.015 0.000 2.360 154 E HA 0.281 4.629 4.350 -0.004 0.000 0.269 154 E C -0.211 176.406 176.600 0.028 0.000 1.022 154 E CA -0.192 56.219 56.400 0.019 0.000 0.887 154 E CB 0.704 30.417 29.700 0.021 0.000 0.990 154 E HN 0.461 nan 8.360 nan 0.000 0.426 155 R N 1.723 122.267 120.500 0.074 0.000 2.437 155 R HA 0.399 4.736 4.340 -0.004 0.000 0.310 155 R C -0.507 175.847 176.300 0.090 0.000 0.955 155 R CA -0.140 55.995 56.100 0.059 0.000 0.851 155 R CB 1.202 31.528 30.300 0.043 0.000 1.161 155 R HN 0.536 nan 8.270 nan 0.000 0.446 156 A N 2.955 125.807 122.820 0.053 0.000 2.259 156 A HA 0.337 4.654 4.320 -0.004 0.000 0.213 156 A C 0.730 178.331 177.584 0.027 0.000 1.209 156 A CA 0.372 52.443 52.037 0.057 0.000 0.910 156 A CB 0.240 19.270 19.000 0.050 0.000 0.946 156 A HN 0.694 nan 8.150 nan 0.000 0.497 157 G N -1.124 107.682 108.800 0.010 0.000 2.339 157 G HA2 0.493 4.451 3.960 -0.004 0.000 0.287 157 G HA3 0.493 4.451 3.960 -0.004 0.000 0.287 157 G C 0.941 175.824 174.900 -0.029 0.000 1.163 157 G CA 0.221 45.320 45.100 -0.002 0.000 0.872 157 G HN 1.418 nan 8.290 nan 0.000 0.464 158 G N 0.507 109.285 108.800 -0.037 0.000 2.141 158 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.231 158 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.231 158 G C 0.170 175.001 174.900 -0.116 0.000 0.984 158 G CA 0.114 45.173 45.100 -0.068 0.000 0.660 158 G HN 1.169 nan 8.290 nan 0.000 0.525 159 V N 1.589 121.450 119.914 -0.088 0.000 2.432 159 V HA 0.688 4.805 4.120 -0.004 0.000 0.275 159 V C 0.366 176.451 176.094 -0.014 0.000 1.043 159 V CA -0.196 62.051 62.300 -0.087 0.000 0.925 159 V CB 1.328 33.158 31.823 0.012 0.000 0.985 159 V HN 0.904 nan 8.190 nan 0.000 0.466 160 L N 4.095 125.310 121.223 -0.013 0.000 2.349 160 L HA 0.653 4.991 4.340 -0.004 0.000 0.278 160 L C -0.663 176.237 176.870 0.050 0.000 0.996 160 L CA -0.191 54.655 54.840 0.010 0.000 0.825 160 L CB 1.361 43.407 42.059 -0.020 0.000 1.243 160 L HN 0.527 nan 8.230 nan 0.000 0.412 161 N N 2.422 121.164 118.700 0.069 0.000 2.405 161 N HA 0.713 5.451 4.740 -0.004 0.000 0.299 161 N C -1.129 174.381 175.510 -0.001 0.000 1.075 161 N CA -0.717 52.397 53.050 0.107 0.000 0.884 161 N CB 1.802 40.405 38.487 0.193 0.000 1.194 161 N HN 0.759 nan 8.380 nan 0.000 0.491 162 S N 1.379 117.087 115.700 0.012 0.000 2.546 162 S HA 0.771 5.238 4.470 -0.004 0.000 0.274 162 S C -1.752 172.833 174.600 -0.025 0.000 1.121 162 S CA -0.670 57.422 58.200 -0.180 0.000 0.887 162 S CB 0.508 63.662 63.200 -0.077 0.000 1.094 162 S HN 0.486 nan 8.310 nan 0.000 0.474 163 F N -0.090 119.944 119.950 0.141 0.000 2.645 163 F HA 0.768 5.292 4.527 -0.004 0.000 0.310 163 F C -0.167 175.715 175.800 0.135 0.000 1.102 163 F CA -0.978 57.119 58.000 0.162 0.000 0.952 163 F CB 0.797 39.911 39.000 0.191 0.000 1.326 163 F HN 0.471 nan 8.300 nan 0.000 0.456 164 T N -0.941 113.850 114.554 0.395 0.000 2.929 164 T HA 0.738 5.086 4.350 -0.004 0.000 0.284 164 T C 0.350 175.219 174.700 0.282 0.000 1.014 164 T CA -0.378 61.873 62.100 0.251 0.000 1.051 164 T CB 1.382 70.322 68.868 0.120 0.000 1.028 164 T HN 1.100 nan 8.240 nan 0.000 0.485 165 G N 0.357 109.279 108.800 0.204 0.000 2.684 165 G HA2 0.316 4.273 3.960 -0.004 0.000 0.255 165 G HA3 0.316 4.273 3.960 -0.004 0.000 0.255 165 G C -0.177 174.664 174.900 -0.098 0.000 1.219 165 G CA -0.754 44.450 45.100 0.172 0.000 0.901 165 G HN 0.997 nan 8.290 nan 0.000 0.548 166 Q N -0.479 119.105 119.800 -0.359 0.000 2.283 166 Q HA -0.004 4.334 4.340 -0.004 0.000 0.301 166 Q C -0.149 175.641 176.000 -0.351 0.000 1.063 166 Q CA 0.027 55.346 55.803 -0.807 0.000 0.952 166 Q CB 0.322 28.669 28.738 -0.653 0.000 1.166 166 Q HN 0.535 nan 8.270 nan 0.000 0.381 167 D N 1.244 121.449 120.400 -0.326 0.000 2.424 167 D HA -0.023 4.614 4.640 -0.004 0.000 0.244 167 D C 0.750 176.975 176.300 -0.125 0.000 1.134 167 D CA 0.511 54.410 54.000 -0.170 0.000 0.881 167 D CB 0.918 41.633 40.800 -0.142 0.000 1.191 167 D HN 0.571 nan 8.370 nan 0.000 0.445 168 S N 3.101 118.756 115.700 -0.075 0.000 2.515 168 S HA -0.055 4.412 4.470 -0.004 0.000 0.231 168 S C 1.330 175.902 174.600 -0.046 0.000 0.987 168 S CA 0.368 58.539 58.200 -0.049 0.000 0.936 168 S CB 0.039 63.224 63.200 -0.025 0.000 0.766 168 S HN 0.360 nan 8.310 nan 0.000 0.528 169 K N 1.890 122.257 120.400 -0.054 0.000 2.161 169 K HA 0.104 4.422 4.320 -0.004 0.000 0.205 169 K C 1.143 177.709 176.600 -0.056 0.000 1.035 169 K CA 1.445 57.705 56.287 -0.046 0.000 0.970 169 K CB -0.605 31.871 32.500 -0.039 0.000 0.866 169 K HN 0.633 nan 8.250 nan 0.000 0.461 170 D N -0.420 119.939 120.400 -0.069 0.000 2.363 170 D HA 0.071 4.708 4.640 -0.004 0.000 0.214 170 D C -0.279 175.959 176.300 -0.103 0.000 1.093 170 D CA -0.043 53.913 54.000 -0.073 0.000 0.837 170 D CB 0.307 41.072 40.800 -0.057 0.000 0.948 170 D HN -0.104 nan 8.370 nan 0.000 0.507 171 S N -0.776 114.848 115.700 -0.127 0.000 3.473 171 S HA -0.208 4.259 4.470 -0.004 0.000 0.339 171 S C 0.673 175.172 174.600 -0.168 0.000 1.148 171 S CA 1.178 59.279 58.200 -0.166 0.000 0.969 171 S CB -2.566 60.531 63.200 -0.171 0.000 0.936 171 S HN 0.839 nan 8.310 nan 0.000 0.530 172 T N -1.800 112.652 114.554 -0.171 0.000 2.910 172 T HA 0.772 5.120 4.350 -0.004 0.000 0.279 172 T C -0.312 174.156 174.700 -0.388 0.000 0.989 172 T CA -0.649 61.381 62.100 -0.117 0.000 0.968 172 T CB 0.973 69.797 68.868 -0.073 0.000 1.135 172 T HN 0.154 nan 8.240 nan 0.000 0.562 173 Y N -1.132 118.905 120.300 -0.439 0.000 2.602 173 Y HA 0.699 5.246 4.550 -0.005 0.000 0.342 173 Y C 0.325 175.749 175.900 -0.792 0.000 1.029 173 Y CA -0.832 56.908 58.100 -0.601 0.000 1.080 173 Y CB 2.740 40.720 38.460 -0.801 0.000 1.284 173 Y HN 0.816 nan 8.280 nan 0.000 0.485 174 S N 1.940 117.527 115.700 -0.188 0.000 2.618 174 S HA 0.772 5.239 4.470 -0.004 0.000 0.277 174 S C -1.475 173.339 174.600 0.357 0.000 1.138 174 S CA -0.884 57.364 58.200 0.080 0.000 0.844 174 S CB 2.197 65.450 63.200 0.089 0.000 1.127 174 S HN 0.642 nan 8.310 nan 0.000 0.474 175 M N 1.488 121.378 119.600 0.483 0.000 2.520 175 M HA 0.624 5.102 4.480 -0.004 0.000 0.280 175 M C -1.902 174.645 176.300 0.412 0.000 1.232 175 M CA -0.292 55.297 55.300 0.482 0.000 0.892 175 M CB 2.065 34.990 32.600 0.542 0.000 1.728 175 M HN 0.610 nan 8.290 nan 0.000 0.475 176 S N 1.580 117.484 115.700 0.340 0.000 2.521 176 S HA 0.739 5.207 4.470 -0.004 0.000 0.295 176 S C -1.584 173.121 174.600 0.174 0.000 1.098 176 S CA -0.423 57.930 58.200 0.254 0.000 0.999 176 S CB 1.862 65.227 63.200 0.274 0.000 1.034 176 S HN 0.721 nan 8.310 nan 0.000 0.483 177 S N 3.030 118.816 115.700 0.143 0.000 2.605 177 S HA 0.679 5.147 4.470 -0.004 0.000 0.308 177 S C -1.117 173.650 174.600 0.278 0.000 1.113 177 S CA -0.373 57.981 58.200 0.257 0.000 1.049 177 S CB 1.182 64.600 63.200 0.364 0.000 1.001 177 S HN 0.728 nan 8.310 nan 0.000 0.480 178 T N 5.073 119.704 114.554 0.129 0.000 2.812 178 T HA 0.441 4.788 4.350 -0.004 0.000 0.282 178 T C -1.007 173.536 174.700 -0.260 0.000 0.990 178 T CA -0.427 61.649 62.100 -0.040 0.000 0.960 178 T CB 1.108 69.931 68.868 -0.074 0.000 0.948 178 T HN 0.525 nan 8.240 nan 0.000 0.438 179 L N 4.181 125.044 121.223 -0.600 0.000 2.262 179 L HA 0.546 4.884 4.340 -0.004 0.000 0.288 179 L C -0.291 176.334 176.870 -0.407 0.000 1.035 179 L CA 0.173 54.554 54.840 -0.765 0.000 0.820 179 L CB 0.661 41.852 42.059 -1.447 0.000 1.204 179 L HN 0.559 nan 8.230 nan 0.000 0.424 180 T N 6.606 121.006 114.554 -0.256 0.000 2.788 180 T HA 0.588 4.935 4.350 -0.004 0.000 0.296 180 T C -0.318 174.318 174.700 -0.106 0.000 1.009 180 T CA -0.411 61.588 62.100 -0.168 0.000 0.949 180 T CB 0.627 69.421 68.868 -0.123 0.000 0.946 180 T HN 0.280 nan 8.240 nan 0.000 0.453 181 L N 2.575 123.752 121.223 -0.078 0.000 2.260 181 L HA 0.673 5.010 4.340 -0.004 0.000 0.265 181 L C 1.167 178.041 176.870 0.006 0.000 1.015 181 L CA -0.940 53.903 54.840 0.005 0.000 0.826 181 L CB 0.926 43.050 42.059 0.109 0.000 1.373 181 L HN 0.652 nan 8.230 nan 0.000 0.450 182 T N -3.036 111.545 114.554 0.046 0.000 2.902 182 T HA 0.250 4.597 4.350 -0.004 0.000 0.280 182 T C 0.943 175.693 174.700 0.084 0.000 0.992 182 T CA -0.571 61.551 62.100 0.038 0.000 1.015 182 T CB 1.530 70.420 68.868 0.037 0.000 1.044 182 T HN 0.652 nan 8.240 nan 0.000 0.520 183 K N 0.156 120.598 120.400 0.070 0.000 2.097 183 K HA -0.199 4.119 4.320 -0.004 0.000 0.206 183 K C 1.695 178.382 176.600 0.145 0.000 1.049 183 K CA 1.631 57.995 56.287 0.129 0.000 0.933 183 K CB -0.353 32.196 32.500 0.081 0.000 0.717 183 K HN 0.710 nan 8.250 nan 0.000 0.442 184 D N 1.137 121.587 120.400 0.084 0.000 2.103 184 D HA -0.200 4.437 4.640 -0.004 0.000 0.190 184 D C 1.541 177.871 176.300 0.051 0.000 0.997 184 D CA 1.697 55.729 54.000 0.053 0.000 0.833 184 D CB -0.023 40.795 40.800 0.031 0.000 0.961 184 D HN 0.367 nan 8.370 nan 0.000 0.447 185 E N -1.261 118.987 120.200 0.079 0.000 2.106 185 E HA -0.188 4.160 4.350 -0.004 0.000 0.192 185 E C 2.130 178.834 176.600 0.174 0.000 0.984 185 E CA 0.533 56.983 56.400 0.084 0.000 0.806 185 E CB -0.341 29.445 29.700 0.143 0.000 0.750 185 E HN 0.435 nan 8.360 nan 0.000 0.458 186 Y N 2.474 122.851 120.300 0.128 0.000 2.165 186 Y HA -0.200 4.347 4.550 -0.004 0.000 0.286 186 Y C 1.579 177.603 175.900 0.207 0.000 1.155 186 Y CA 1.683 59.907 58.100 0.206 0.000 1.164 186 Y CB -0.013 38.488 38.460 0.068 0.000 0.978 186 Y HN -0.043 nan 8.280 nan 0.000 0.513 187 E N -0.203 119.979 120.200 -0.030 0.000 2.511 187 E HA -0.051 4.297 4.350 -0.004 0.000 0.196 187 E C 1.521 178.036 176.600 -0.142 0.000 1.066 187 E CA 0.158 56.480 56.400 -0.131 0.000 0.871 187 E CB -0.021 29.675 29.700 -0.006 0.000 0.863 187 E HN 0.509 nan 8.360 nan 0.000 0.520 188 R N 0.237 120.614 120.500 -0.205 0.000 2.362 188 R HA 0.131 4.469 4.340 -0.004 0.000 0.227 188 R C 0.178 176.180 176.300 -0.496 0.000 0.905 188 R CA 0.147 56.049 56.100 -0.331 0.000 1.067 188 R CB 0.411 30.481 30.300 -0.383 0.000 1.078 188 R HN 0.126 nan 8.270 nan 0.000 0.516 189 H N -2.104 116.914 119.070 -0.087 0.000 2.855 189 H HA 0.463 5.016 4.556 -0.005 0.000 0.363 189 H C 0.102 175.321 175.328 -0.181 0.000 1.185 189 H CA -0.518 55.432 56.048 -0.164 0.000 1.174 189 H CB 2.214 31.821 29.762 -0.258 0.000 1.857 189 H HN -0.030 nan 8.280 nan 0.000 0.565 190 A N 0.787 123.544 122.820 -0.105 0.000 1.975 190 A HA 0.089 4.406 4.320 -0.004 0.000 0.197 190 A C 0.716 178.191 177.584 -0.181 0.000 1.537 190 A CA 0.434 52.415 52.037 -0.092 0.000 0.972 190 A CB 0.263 19.224 19.000 -0.064 0.000 1.019 190 A HN 0.394 nan 8.150 nan 0.000 0.488 191 S N 0.025 115.512 115.700 -0.355 0.000 2.429 191 S HA 0.645 5.112 4.470 -0.004 0.000 0.302 191 S C -1.596 172.614 174.600 -0.649 0.000 1.115 191 S CA -0.325 57.643 58.200 -0.387 0.000 1.095 191 S CB 0.053 63.107 63.200 -0.243 0.000 0.987 191 S HN 0.236 nan 8.310 nan 0.000 0.474 192 Y N 2.719 122.744 120.300 -0.458 0.000 2.326 192 Y HA 0.420 4.967 4.550 -0.005 0.000 0.331 192 Y C 0.482 176.285 175.900 -0.162 0.000 0.962 192 Y CA -0.677 57.247 58.100 -0.293 0.000 1.167 192 Y CB 2.201 40.422 38.460 -0.398 0.000 1.148 192 Y HN 0.483 nan 8.280 nan 0.000 0.463 193 T N 2.539 117.160 114.554 0.111 0.000 2.841 193 T HA 0.328 4.675 4.350 -0.004 0.000 0.283 193 T C -1.198 173.381 174.700 -0.202 0.000 1.000 193 T CA -0.565 61.528 62.100 -0.011 0.000 0.977 193 T CB 1.266 70.096 68.868 -0.063 0.000 0.979 193 T HN 0.720 nan 8.240 nan 0.000 0.446 194 c N 3.654 122.008 118.600 -0.410 0.000 2.281 194 c HA 0.632 5.199 4.570 -0.004 0.000 0.325 194 c C -0.032 173.804 174.090 -0.423 0.000 1.282 194 c CA -0.467 55.373 56.329 -0.815 0.000 1.640 194 c CB -0.640 41.414 42.510 -0.760 0.000 2.288 194 c HN 1.015 nan 8.230 nan 0.000 0.507 195 E N 4.211 124.180 120.200 -0.385 0.000 2.185 195 E HA 0.633 4.980 4.350 -0.004 0.000 0.261 195 E C -0.787 175.696 176.600 -0.195 0.000 0.879 195 E CA -0.294 55.973 56.400 -0.222 0.000 0.756 195 E CB 1.496 31.102 29.700 -0.157 0.000 1.152 195 E HN 0.884 nan 8.360 nan 0.000 0.416 196 A N 3.769 126.493 122.820 -0.161 0.000 2.260 196 A HA 0.444 4.762 4.320 -0.004 0.000 0.314 196 A C -0.348 177.173 177.584 -0.105 0.000 1.257 196 A CA -0.498 51.448 52.037 -0.150 0.000 0.871 196 A CB 1.282 20.180 19.000 -0.170 0.000 1.166 196 A HN 0.551 nan 8.150 nan 0.000 0.522 197 T N 3.682 118.179 114.554 -0.096 0.000 2.743 197 T HA 0.441 4.788 4.350 -0.004 0.000 0.292 197 T C -0.572 174.106 174.700 -0.037 0.000 0.972 197 T CA 0.081 62.142 62.100 -0.064 0.000 0.967 197 T CB -0.114 68.712 68.868 -0.070 0.000 0.926 197 T HN 0.694 nan 8.240 nan 0.000 0.459 198 H N 2.361 121.351 119.070 -0.132 0.000 2.851 198 H HA 0.243 4.796 4.556 -0.005 0.000 0.372 198 H C 0.858 176.139 175.328 -0.079 0.000 1.158 198 H CA -0.741 55.226 56.048 -0.135 0.000 1.159 198 H CB 1.829 31.494 29.762 -0.163 0.000 1.757 198 H HN 0.621 nan 8.280 nan 0.000 0.546 199 K N 0.834 120.975 120.400 -0.433 0.000 2.360 199 K HA -0.116 4.202 4.320 -0.004 0.000 0.201 199 K C 1.029 177.597 176.600 -0.053 0.000 1.046 199 K CA 2.042 58.195 56.287 -0.223 0.000 0.940 199 K CB -0.184 32.157 32.500 -0.266 0.000 0.748 199 K HN 0.480 nan 8.250 nan 0.000 0.465 200 T N -1.340 113.277 114.554 0.104 0.000 3.098 200 T HA -0.041 4.306 4.350 -0.004 0.000 0.266 200 T C 0.663 175.416 174.700 0.088 0.000 1.145 200 T CA 0.256 62.451 62.100 0.159 0.000 1.092 200 T CB -0.371 68.663 68.868 0.277 0.000 0.908 200 T HN 0.353 nan 8.240 nan 0.000 0.526 201 S N -1.186 114.548 115.700 0.057 0.000 2.543 201 S HA 0.430 4.897 4.470 -0.004 0.000 0.271 201 S C 0.514 175.118 174.600 0.006 0.000 1.148 201 S CA -0.678 57.539 58.200 0.029 0.000 0.914 201 S CB 1.695 64.911 63.200 0.027 0.000 1.096 201 S HN 0.000 nan 8.310 nan 0.000 0.471 202 T N 1.839 116.393 114.554 -0.000 0.000 2.746 202 T HA 0.122 4.470 4.350 -0.004 0.000 0.267 202 T C 0.995 175.687 174.700 -0.014 0.000 1.039 202 T CA 1.621 63.716 62.100 -0.010 0.000 1.142 202 T CB -0.445 68.418 68.868 -0.008 0.000 0.866 202 T HN 1.097 nan 8.240 nan 0.000 0.444 203 A N 2.313 125.126 122.820 -0.011 0.000 2.290 203 A HA 0.593 4.911 4.320 -0.004 0.000 0.310 203 A C -2.543 175.028 177.584 -0.020 0.000 1.202 203 A CA -1.793 50.234 52.037 -0.017 0.000 0.837 203 A CB 0.368 19.359 19.000 -0.015 0.000 1.139 203 A HN 0.126 nan 8.150 nan 0.000 0.509 204 P HA 0.158 nan 4.420 nan 0.000 0.267 204 P C -0.653 176.620 177.300 -0.044 0.000 1.200 204 P CA 0.099 63.175 63.100 -0.041 0.000 0.772 204 P CB 0.302 31.970 31.700 -0.054 0.000 0.855 205 I N 2.403 122.942 120.570 -0.051 0.000 2.452 205 I HA 0.090 4.257 4.170 -0.004 0.000 0.287 205 I C 0.104 176.177 176.117 -0.072 0.000 1.079 205 I CA 0.430 61.699 61.300 -0.052 0.000 1.387 205 I CB 0.303 38.270 38.000 -0.055 0.000 1.404 205 I HN -0.006 nan 8.210 nan 0.000 0.522 206 V N 7.158 127.036 119.914 -0.060 0.000 2.540 206 V HA 0.550 4.667 4.120 -0.004 0.000 0.302 206 V C -0.112 175.949 176.094 -0.055 0.000 1.035 206 V CA -0.831 61.425 62.300 -0.072 0.000 0.873 206 V CB 1.867 33.653 31.823 -0.062 0.000 0.992 206 V HN 0.525 nan 8.190 nan 0.000 0.428 207 K N 2.860 123.220 120.400 -0.066 0.000 2.443 207 K HA 0.810 5.127 4.320 -0.004 0.000 0.252 207 K C -0.950 175.656 176.600 0.010 0.000 0.933 207 K CA -0.405 55.867 56.287 -0.026 0.000 0.792 207 K CB 2.340 34.822 32.500 -0.030 0.000 1.185 207 K HN 0.745 nan 8.250 nan 0.000 0.425 208 S N 1.167 116.909 115.700 0.070 0.000 2.776 208 S HA 0.820 5.288 4.470 -0.004 0.000 0.292 208 S C -1.254 173.509 174.600 0.272 0.000 1.187 208 S CA -0.906 57.365 58.200 0.119 0.000 0.834 208 S CB 1.336 64.542 63.200 0.009 0.000 1.199 208 S HN 0.583 nan 8.310 nan 0.000 0.514 209 F N -1.075 118.936 119.950 0.101 0.000 2.769 209 F HA 0.604 5.128 4.527 -0.005 0.000 0.313 209 F C -2.146 173.746 175.800 0.152 0.000 1.146 209 F CA -0.921 57.140 58.000 0.102 0.000 0.934 209 F CB 0.757 39.814 39.000 0.096 0.000 1.283 209 F HN 0.391 nan 8.300 nan 0.000 0.443 210 N N 2.010 120.842 118.700 0.219 0.000 2.372 210 N HA 0.368 5.105 4.740 -0.004 0.000 0.291 210 N C -0.920 174.764 175.510 0.291 0.000 1.024 210 N CA -0.802 52.315 53.050 0.112 0.000 0.873 210 N CB 2.360 40.889 38.487 0.069 0.000 1.206 210 N HN 0.621 nan 8.380 nan 0.000 0.486 211 R N 0.284 120.933 120.500 0.249 0.000 2.537 211 R HA 0.012 4.350 4.340 -0.004 0.000 0.281 211 R C 1.160 177.565 176.300 0.176 0.000 0.988 211 R CA 1.195 57.456 56.100 0.268 0.000 1.077 211 R CB -0.024 30.327 30.300 0.086 0.000 0.932 211 R HN 0.928 nan 8.270 nan 0.000 0.409 212 G N 1.409 110.318 108.800 0.182 0.000 2.196 212 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.268 212 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.268 212 G C -0.024 174.938 174.900 0.103 0.000 0.975 212 G CA 0.399 45.569 45.100 0.118 0.000 0.648 212 G HN 0.829 nan 8.290 nan 0.000 0.538 213 A N -0.329 122.570 122.820 0.131 0.000 2.303 213 A HA 0.971 5.288 4.320 -0.004 0.000 0.320 213 A C 0.540 178.191 177.584 0.112 0.000 1.192 213 A CA 0.797 52.896 52.037 0.104 0.000 0.821 213 A CB 1.213 20.270 19.000 0.095 0.000 1.188 213 A HN 1.908 nan 8.150 nan 0.000 0.492 214 A N 0.000 122.866 122.820 0.076 0.000 2.254 214 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 214 A CA 0.000 52.075 52.037 0.063 0.000 0.836 214 A CB 0.000 19.026 19.000 0.042 0.000 0.831 214 A HN 0.000 nan 8.150 nan 0.000 0.486