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 1em8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKNATFYLLD NDTTVDGLSA VEQLVCEIAA ERWRSGKRVL IACEDEKQAY DATA SEQUENCE RLDEALWARP AESFVPHNLA GEGPRGGAPV EIAWPQKRSS SRRDILISLR DATA SEQUENCE TSFADFATAF TEVVDFVPYE DSLKQLARER YKAYRVAGFN LNTATWK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 K N 2.526 122.836 120.400 -0.151 0.000 2.118 2 K HA 0.585 4.905 4.320 0.000 0.000 0.267 2 K C -0.939 175.659 176.600 -0.002 0.000 0.991 2 K CA -0.776 55.425 56.287 -0.143 0.000 0.916 2 K CB 1.066 33.295 32.500 -0.451 0.000 1.041 2 K HN 0.587 nan 8.250 nan 0.000 0.455 3 N N 0.828 119.605 118.700 0.128 0.000 2.284 3 N HA 0.439 5.180 4.740 0.000 0.000 0.300 3 N C -1.459 174.156 175.510 0.174 0.000 1.047 3 N CA -0.622 52.517 53.050 0.148 0.000 0.821 3 N CB 2.183 40.709 38.487 0.065 0.000 1.337 3 N HN 0.598 nan 8.380 nan 0.000 0.482 4 A N 1.129 123.993 122.820 0.074 0.000 2.343 4 A HA 0.703 5.023 4.320 0.000 0.000 0.316 4 A C -0.558 176.915 177.584 -0.184 0.000 1.104 4 A CA -0.493 51.426 52.037 -0.197 0.000 0.768 4 A CB 0.940 19.612 19.000 -0.546 0.000 1.213 4 A HN 0.460 nan 8.150 nan 0.000 0.456 5 T N 2.363 116.745 114.554 -0.287 0.000 2.809 5 T HA 0.540 4.890 4.350 0.000 0.000 0.284 5 T C -1.114 173.330 174.700 -0.427 0.000 0.992 5 T CA 0.031 61.965 62.100 -0.277 0.000 0.957 5 T CB 0.213 68.885 68.868 -0.327 0.000 0.942 5 T HN 0.339 nan 8.240 nan 0.000 0.439 6 F N 2.711 122.435 119.950 -0.376 0.000 2.404 6 F HA 0.459 4.986 4.527 0.000 0.000 0.354 6 F C -0.055 175.559 175.800 -0.310 0.000 1.122 6 F CA -1.137 56.691 58.000 -0.285 0.000 1.080 6 F CB 0.664 39.632 39.000 -0.054 0.000 1.131 6 F HN 0.524 nan 8.300 nan 0.000 0.471 7 Y N 3.919 124.235 120.300 0.026 0.000 2.313 7 Y HA 0.441 4.991 4.550 0.000 0.000 0.332 7 Y C -0.012 176.036 175.900 0.247 0.000 1.071 7 Y CA -0.622 57.574 58.100 0.161 0.000 1.169 7 Y CB 0.851 39.425 38.460 0.188 0.000 1.192 7 Y HN 0.297 nan 8.280 nan 0.000 0.487 8 L N 5.033 126.460 121.223 0.341 0.000 2.276 8 L HA 0.279 4.619 4.340 0.000 0.000 0.286 8 L C -0.706 176.322 176.870 0.263 0.000 1.061 8 L CA -0.552 54.449 54.840 0.268 0.000 0.807 8 L CB 0.459 42.628 42.059 0.183 0.000 1.177 8 L HN 0.381 nan 8.230 nan 0.000 0.429 9 L N 3.317 124.685 121.223 0.241 0.000 2.292 9 L HA 0.185 4.525 4.340 0.000 0.000 0.284 9 L C 0.387 177.341 176.870 0.140 0.000 1.065 9 L CA -0.048 54.896 54.840 0.173 0.000 0.806 9 L CB 1.419 43.567 42.059 0.148 0.000 1.175 9 L HN 0.678 nan 8.230 nan 0.000 0.431 10 D N 1.276 121.693 120.400 0.029 0.000 2.491 10 D HA 0.101 4.741 4.640 0.000 0.000 0.228 10 D C 0.067 176.077 176.300 -0.483 0.000 1.183 10 D CA -0.351 53.604 54.000 -0.076 0.000 0.827 10 D CB 0.175 40.962 40.800 -0.020 0.000 0.989 10 D HN 0.582 nan 8.370 nan 0.000 0.494 11 N N -0.589 117.764 118.700 -0.578 0.000 3.322 11 N HA 0.042 4.782 4.740 0.000 0.000 0.233 11 N C -1.552 173.774 175.510 -0.308 0.000 1.399 11 N CA -0.479 52.109 53.050 -0.769 0.000 0.894 11 N CB 0.944 39.212 38.487 -0.365 0.000 1.440 11 N HN -0.096 nan 8.380 nan 0.000 0.503 12 D N 0.365 120.684 120.400 -0.135 0.000 2.720 12 D HA 0.150 4.790 4.640 0.000 0.000 0.285 12 D C -0.694 175.612 176.300 0.011 0.000 1.359 12 D CA 0.049 54.085 54.000 0.060 0.000 0.818 12 D CB 0.362 41.302 40.800 0.234 0.000 1.108 12 D HN 0.502 nan 8.370 nan 0.000 0.474 13 T N 0.971 115.502 114.554 -0.039 0.000 2.784 13 T HA 0.103 4.453 4.350 0.000 0.000 0.291 13 T C 0.404 175.089 174.700 -0.025 0.000 0.942 13 T CA 0.500 62.583 62.100 -0.029 0.000 1.161 13 T CB 0.817 69.659 68.868 -0.043 0.000 0.885 13 T HN -0.024 nan 8.240 nan 0.000 0.534 14 T N 3.925 118.470 114.554 -0.015 0.000 2.856 14 T HA 0.486 4.836 4.350 0.000 0.000 0.292 14 T C -0.002 174.686 174.700 -0.020 0.000 0.980 14 T CA -0.526 61.562 62.100 -0.020 0.000 1.091 14 T CB 0.794 69.654 68.868 -0.012 0.000 0.936 14 T HN 0.332 nan 8.240 nan 0.000 0.503 15 V N 3.225 123.124 119.914 -0.025 0.000 2.638 15 V HA 0.300 4.420 4.120 0.000 0.000 0.306 15 V C -0.303 175.780 176.094 -0.018 0.000 1.052 15 V CA -1.057 61.231 62.300 -0.019 0.000 0.885 15 V CB 1.837 33.647 31.823 -0.021 0.000 0.999 15 V HN 0.977 nan 8.190 nan 0.000 0.424 16 D N 3.796 124.190 120.400 -0.011 0.000 2.686 16 D HA -0.209 4.431 4.640 0.000 0.000 0.235 16 D C 1.362 177.656 176.300 -0.011 0.000 1.160 16 D CA 1.616 55.612 54.000 -0.007 0.000 0.645 16 D CB -0.868 39.930 40.800 -0.003 0.000 1.039 16 D HN 1.542 nan 8.370 nan 0.000 0.423 17 G N -1.051 107.741 108.800 -0.013 0.000 2.189 17 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 17 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 17 G C 0.351 175.236 174.900 -0.025 0.000 0.975 17 G CA 0.623 45.713 45.100 -0.016 0.000 0.644 17 G HN 0.506 nan 8.290 nan 0.000 0.537 18 L N 1.671 122.875 121.223 -0.033 0.000 2.295 18 L HA 0.579 4.919 4.340 0.000 0.000 0.285 18 L C 1.245 178.081 176.870 -0.056 0.000 1.035 18 L CA -0.362 54.448 54.840 -0.051 0.000 0.806 18 L CB 1.752 43.773 42.059 -0.063 0.000 1.214 18 L HN 0.355 nan 8.230 nan 0.000 0.426 19 S N 1.745 117.404 115.700 -0.068 0.000 2.608 19 S HA 0.294 4.764 4.470 0.000 0.000 0.261 19 S C 1.199 175.744 174.600 -0.092 0.000 1.314 19 S CA -0.076 58.084 58.200 -0.066 0.000 0.992 19 S CB 1.452 64.611 63.200 -0.069 0.000 0.935 19 S HN 0.704 nan 8.310 nan 0.000 0.564 20 A N 0.941 123.714 122.820 -0.078 0.000 1.940 20 A HA -0.006 4.314 4.320 0.000 0.000 0.219 20 A C 2.141 179.626 177.584 -0.165 0.000 1.176 20 A CA 1.658 53.640 52.037 -0.092 0.000 0.631 20 A CB -1.327 17.639 19.000 -0.056 0.000 0.814 20 A HN 0.782 nan 8.150 nan 0.000 0.446 21 V N 0.198 119.983 119.914 -0.214 0.000 2.295 21 V HA -0.277 3.843 4.120 0.000 0.000 0.246 21 V C 2.371 178.175 176.094 -0.483 0.000 1.049 21 V CA 2.291 64.327 62.300 -0.440 0.000 1.024 21 V CB -0.899 30.644 31.823 -0.467 0.000 0.648 21 V HN 0.664 nan 8.190 nan 0.000 0.447 22 E N -0.206 119.808 120.200 -0.310 0.000 2.153 22 E HA -0.264 4.086 4.350 0.000 0.000 0.194 22 E C 2.288 178.751 176.600 -0.229 0.000 0.988 22 E CA 1.230 57.477 56.400 -0.255 0.000 0.811 22 E CB -0.178 29.423 29.700 -0.165 0.000 0.746 22 E HN 0.686 nan 8.360 nan 0.000 0.466 23 Q N 0.346 120.029 119.800 -0.194 0.000 2.079 23 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 23 Q C 2.282 178.159 176.000 -0.205 0.000 0.974 23 Q CA 0.838 56.545 55.803 -0.159 0.000 0.840 23 Q CB -0.105 28.567 28.738 -0.111 0.000 0.898 23 Q HN 0.179 nan 8.270 nan 0.000 0.430 24 L N 0.271 121.335 121.223 -0.266 0.000 2.093 24 L HA -0.127 4.213 4.340 0.000 0.000 0.208 24 L C 2.048 178.672 176.870 -0.409 0.000 1.085 24 L CA 1.334 55.961 54.840 -0.355 0.000 0.755 24 L CB -0.449 41.412 42.059 -0.331 0.000 0.904 24 L HN -0.018 nan 8.230 nan 0.000 0.435 25 V N -0.978 118.722 119.914 -0.358 0.000 2.287 25 V HA -0.398 3.722 4.120 0.000 0.000 0.248 25 V C 2.681 178.624 176.094 -0.251 0.000 1.053 25 V CA 2.025 64.172 62.300 -0.255 0.000 1.027 25 V CB -1.019 30.667 31.823 -0.229 0.000 0.646 25 V HN 0.643 nan 8.190 nan 0.000 0.447 26 C N -0.183 118.972 119.300 -0.243 0.000 2.413 26 C HA -0.178 4.282 4.460 0.000 0.000 0.276 26 C C 2.688 177.563 174.990 -0.192 0.000 1.248 26 C CA 1.211 60.095 59.018 -0.223 0.000 1.742 26 C CB -1.102 26.522 27.740 -0.194 0.000 2.017 26 C HN 0.637 nan 8.230 nan 0.000 0.481 27 E N 0.540 120.612 120.200 -0.213 0.000 2.051 27 E HA -0.176 4.174 4.350 0.000 0.000 0.192 27 E C 1.958 178.442 176.600 -0.193 0.000 0.991 27 E CA 1.310 57.623 56.400 -0.145 0.000 0.799 27 E CB -0.222 29.394 29.700 -0.140 0.000 0.748 27 E HN 0.666 nan 8.360 nan 0.000 0.449 28 I N 1.246 121.505 120.570 -0.518 0.000 2.252 28 I HA -0.230 3.940 4.170 0.000 0.000 0.245 28 I C 2.643 178.672 176.117 -0.146 0.000 1.102 28 I CA 0.841 61.830 61.300 -0.519 0.000 1.385 28 I CB -0.388 37.188 38.000 -0.706 0.000 1.064 28 I HN 0.051 nan 8.210 nan 0.000 0.414 29 A N 0.999 123.736 122.820 -0.139 0.000 1.883 29 A HA -0.210 4.110 4.320 0.000 0.000 0.217 29 A C 2.557 180.163 177.584 0.037 0.000 1.186 29 A CA 2.126 54.124 52.037 -0.064 0.000 0.624 29 A CB -0.892 18.023 19.000 -0.142 0.000 0.822 29 A HN 0.439 nan 8.150 nan 0.000 0.444 30 A N -0.769 122.066 122.820 0.026 0.000 1.873 30 A HA -0.162 4.158 4.320 0.000 0.000 0.215 30 A C 2.096 179.826 177.584 0.243 0.000 1.186 30 A CA 1.790 53.923 52.037 0.161 0.000 0.616 30 A CB -0.478 18.584 19.000 0.103 0.000 0.823 30 A HN 0.519 nan 8.150 nan 0.000 0.442 31 E N -0.008 120.310 120.200 0.196 0.000 2.110 31 E HA -0.194 4.156 4.350 0.000 0.000 0.193 31 E C 2.100 178.807 176.600 0.178 0.000 0.988 31 E CA 0.890 57.426 56.400 0.226 0.000 0.804 31 E CB -0.207 29.732 29.700 0.399 0.000 0.745 31 E HN 0.373 nan 8.360 nan 0.000 0.458 32 R N -0.468 120.134 120.500 0.169 0.000 2.090 32 R HA -0.118 4.222 4.340 0.000 0.000 0.228 32 R C 2.026 178.413 176.300 0.145 0.000 1.110 32 R CA 1.074 57.258 56.100 0.140 0.000 0.973 32 R CB -1.016 29.355 30.300 0.118 0.000 0.869 32 R HN 0.323 nan 8.270 nan 0.000 0.440 33 W N 2.122 123.437 121.300 0.026 0.000 2.381 33 W HA -0.111 4.549 4.660 0.000 0.000 0.301 33 W C 1.845 178.388 176.519 0.040 0.000 1.205 33 W CA 1.162 58.521 57.345 0.024 0.000 1.285 33 W CB -0.206 29.255 29.460 0.001 0.000 1.133 33 W HN -0.094 nan 8.180 nan 0.000 0.521 34 R N 0.296 120.652 120.500 -0.239 0.000 2.193 34 R HA -0.118 4.222 4.340 0.000 0.000 0.229 34 R C 2.243 178.365 176.300 -0.297 0.000 1.110 34 R CA 1.587 57.412 56.100 -0.459 0.000 0.988 34 R CB -0.627 29.591 30.300 -0.137 0.000 0.871 34 R HN 0.283 nan 8.270 nan 0.000 0.458 35 S N -0.983 114.630 115.700 -0.145 0.000 2.631 35 S HA 0.152 4.622 4.470 0.000 0.000 0.217 35 S C 1.192 175.730 174.600 -0.102 0.000 0.958 35 S CA 0.229 58.377 58.200 -0.087 0.000 0.920 35 S CB 0.747 63.942 63.200 -0.008 0.000 0.776 35 S HN 0.470 nan 8.310 nan 0.000 0.517 36 G N 0.857 109.544 108.800 -0.189 0.000 2.131 36 G HA2 -0.184 3.776 3.960 0.000 0.000 0.223 36 G HA3 -0.184 3.776 3.960 0.000 0.000 0.223 36 G C -0.150 174.730 174.900 -0.032 0.000 0.990 36 G CA -0.145 44.870 45.100 -0.142 0.000 0.671 36 G HN 0.458 nan 8.290 nan 0.000 0.521 37 K N 0.192 120.604 120.400 0.020 0.000 2.098 37 K HA 0.568 4.888 4.320 0.000 0.000 0.258 37 K C 0.612 177.315 176.600 0.172 0.000 0.973 37 K CA -0.715 55.627 56.287 0.092 0.000 0.898 37 K CB 1.149 33.707 32.500 0.097 0.000 1.057 37 K HN 0.315 nan 8.250 nan 0.000 0.447 38 R N 0.740 121.333 120.500 0.156 0.000 2.312 38 R HA 0.413 4.753 4.340 0.000 0.000 0.311 38 R C -0.443 175.952 176.300 0.159 0.000 1.004 38 R CA -0.632 55.570 56.100 0.171 0.000 0.902 38 R CB 1.094 31.475 30.300 0.135 0.000 1.073 38 R HN 0.211 nan 8.270 nan 0.000 0.457 39 V N 4.385 124.381 119.914 0.136 0.000 2.628 39 V HA 0.403 4.523 4.120 0.000 0.000 0.306 39 V C -0.867 175.269 176.094 0.070 0.000 1.045 39 V CA -0.964 61.393 62.300 0.096 0.000 0.905 39 V CB 1.888 33.747 31.823 0.060 0.000 0.997 39 V HN 0.477 nan 8.190 nan 0.000 0.436 40 L N 5.558 126.814 121.223 0.055 0.000 2.356 40 L HA 0.654 4.994 4.340 0.000 0.000 0.277 40 L C -0.733 176.119 176.870 -0.030 0.000 0.996 40 L CA 0.019 54.886 54.840 0.045 0.000 0.822 40 L CB 1.373 43.525 42.059 0.154 0.000 1.256 40 L HN 0.563 nan 8.230 nan 0.000 0.413 41 I N 5.488 126.045 120.570 -0.022 0.000 2.328 41 I HA 0.455 4.625 4.170 0.000 0.000 0.287 41 I C 0.152 176.268 176.117 -0.003 0.000 1.012 41 I CA -0.564 60.720 61.300 -0.027 0.000 1.195 41 I CB 1.622 39.595 38.000 -0.044 0.000 1.350 41 I HN 0.796 nan 8.210 nan 0.000 0.464 42 A N 6.805 129.627 122.820 0.004 0.000 2.506 42 A HA 0.419 4.739 4.320 0.000 0.000 0.320 42 A C 0.130 177.738 177.584 0.040 0.000 1.424 42 A CA -0.432 51.615 52.037 0.017 0.000 1.044 42 A CB -0.393 18.627 19.000 0.033 0.000 1.140 42 A HN 0.803 nan 8.150 nan 0.000 0.538 43 C N 1.357 120.699 119.300 0.069 0.000 2.595 43 C HA 0.303 4.763 4.460 0.000 0.000 0.384 43 C C 1.909 176.954 174.990 0.092 0.000 1.289 43 C CA -0.195 58.875 59.018 0.086 0.000 2.372 43 C CB 0.683 28.498 27.740 0.125 0.000 2.593 43 C HN 0.972 nan 8.230 nan 0.000 0.639 44 E N 0.921 121.163 120.200 0.070 0.000 2.216 44 E HA -0.039 4.311 4.350 0.000 0.000 0.192 44 E C 0.443 177.087 176.600 0.074 0.000 0.988 44 E CA 1.195 57.631 56.400 0.061 0.000 0.834 44 E CB 0.091 29.816 29.700 0.042 0.000 0.772 44 E HN 0.904 nan 8.360 nan 0.000 0.479 45 D N -2.345 118.103 120.400 0.079 0.000 2.643 45 D HA 0.032 4.672 4.640 0.000 0.000 0.283 45 D C 0.338 176.642 176.300 0.007 0.000 1.242 45 D CA -0.571 53.460 54.000 0.051 0.000 0.863 45 D CB 0.413 41.208 40.800 -0.010 0.000 1.382 45 D HN -0.005 nan 8.370 nan 0.000 0.444 46 E N -0.021 120.048 120.200 -0.218 0.000 2.110 46 E HA -0.201 4.149 4.350 0.000 0.000 0.193 46 E C 1.228 177.680 176.600 -0.247 0.000 0.988 46 E CA 1.236 57.281 56.400 -0.593 0.000 0.804 46 E CB 0.188 29.346 29.700 -0.903 0.000 0.745 46 E HN 0.173 nan 8.360 nan 0.000 0.458 47 K N 0.656 120.953 120.400 -0.172 0.000 2.057 47 K HA -0.191 4.129 4.320 0.000 0.000 0.207 47 K C 2.047 178.642 176.600 -0.009 0.000 1.049 47 K CA 1.538 57.764 56.287 -0.100 0.000 0.931 47 K CB -0.304 32.136 32.500 -0.100 0.000 0.714 47 K HN 0.156 nan 8.250 nan 0.000 0.440 48 Q N -0.329 119.466 119.800 -0.009 0.000 2.124 48 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 48 Q C 1.851 177.873 176.000 0.036 0.000 0.977 48 Q CA 1.515 57.323 55.803 0.009 0.000 0.850 48 Q CB -0.112 28.631 28.738 0.009 0.000 0.901 48 Q HN 0.315 nan 8.270 nan 0.000 0.429 49 A N -0.019 122.846 122.820 0.075 0.000 1.858 49 A HA -0.201 4.119 4.320 0.000 0.000 0.216 49 A C 1.739 179.342 177.584 0.032 0.000 1.190 49 A CA 1.444 53.547 52.037 0.110 0.000 0.617 49 A CB -1.147 18.023 19.000 0.283 0.000 0.827 49 A HN 0.561 nan 8.150 nan 0.000 0.443 50 Y N -0.320 119.940 120.300 -0.066 0.000 2.256 50 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 50 Y C 2.595 178.484 175.900 -0.018 0.000 1.155 50 Y CA 1.797 59.871 58.100 -0.043 0.000 1.203 50 Y CB -0.323 38.080 38.460 -0.096 0.000 0.980 50 Y HN 0.304 nan 8.280 nan 0.000 0.530 51 R N 0.256 120.817 120.500 0.101 0.000 2.070 51 R HA -0.160 4.180 4.340 0.000 0.000 0.233 51 R C 2.046 178.346 176.300 0.000 0.000 1.137 51 R CA 1.594 57.719 56.100 0.041 0.000 0.945 51 R CB -0.509 29.797 30.300 0.010 0.000 0.845 51 R HN 0.344 nan 8.270 nan 0.000 0.430 52 L N 0.393 121.597 121.223 -0.030 0.000 2.093 52 L HA -0.163 4.177 4.340 0.000 0.000 0.208 52 L C 2.157 178.956 176.870 -0.118 0.000 1.085 52 L CA 1.400 56.184 54.840 -0.093 0.000 0.755 52 L CB -0.498 41.496 42.059 -0.107 0.000 0.904 52 L HN 0.299 nan 8.230 nan 0.000 0.435 53 D N 0.190 120.560 120.400 -0.050 0.000 2.123 53 D HA -0.277 4.363 4.640 0.000 0.000 0.196 53 D C 2.102 178.475 176.300 0.122 0.000 0.992 53 D CA 1.474 55.489 54.000 0.025 0.000 0.833 53 D CB 0.165 40.944 40.800 -0.033 0.000 0.954 53 D HN 0.328 nan 8.370 nan 0.000 0.455 54 E N -0.553 119.710 120.200 0.105 0.000 2.046 54 E HA -0.139 4.211 4.350 0.000 0.000 0.190 54 E C 2.048 178.718 176.600 0.116 0.000 0.982 54 E CA 0.880 57.384 56.400 0.174 0.000 0.800 54 E CB -0.222 29.553 29.700 0.126 0.000 0.756 54 E HN 0.295 nan 8.360 nan 0.000 0.449 55 A N 1.398 124.222 122.820 0.006 0.000 1.908 55 A HA -0.161 4.159 4.320 0.000 0.000 0.218 55 A C 2.199 179.712 177.584 -0.118 0.000 1.181 55 A CA 1.104 53.114 52.037 -0.045 0.000 0.627 55 A CB -0.747 18.203 19.000 -0.083 0.000 0.818 55 A HN 0.376 nan 8.150 nan 0.000 0.445 56 L N -2.486 118.551 121.223 -0.311 0.000 2.450 56 L HA -0.156 4.184 4.340 0.000 0.000 0.224 56 L C 1.940 178.553 176.870 -0.430 0.000 1.149 56 L CA 0.551 55.033 54.840 -0.596 0.000 0.816 56 L CB -0.251 40.972 42.059 -1.393 0.000 0.932 56 L HN 0.667 nan 8.230 nan 0.000 0.449 57 W N -1.960 119.345 121.300 0.009 0.000 3.197 57 W HA 0.123 4.783 4.660 0.000 0.000 0.274 57 W C 1.947 178.475 176.519 0.015 0.000 1.297 57 W CA 0.305 57.677 57.345 0.045 0.000 1.662 57 W CB 0.331 29.824 29.460 0.056 0.000 1.106 57 W HN 0.042 nan 8.180 nan 0.000 0.663 58 A N -0.264 122.664 122.820 0.181 0.000 2.211 58 A HA 0.352 4.672 4.320 0.000 0.000 0.208 58 A C 0.642 178.261 177.584 0.058 0.000 1.250 58 A CA -0.048 52.061 52.037 0.120 0.000 0.935 58 A CB 0.221 19.277 19.000 0.094 0.000 0.982 58 A HN 0.020 nan 8.150 nan 0.000 0.490 59 R N 0.080 120.581 120.500 0.001 0.000 2.750 59 R HA 0.516 4.857 4.340 0.000 0.000 0.281 59 R C -3.155 173.107 176.300 -0.064 0.000 0.972 59 R CA -2.037 54.049 56.100 -0.024 0.000 0.912 59 R CB 1.435 31.704 30.300 -0.050 0.000 1.187 59 R HN 0.018 nan 8.270 nan 0.000 0.464 60 P HA 0.089 nan 4.420 nan 0.000 0.274 60 P C -0.690 176.640 177.300 0.051 0.000 1.246 60 P CA -0.309 62.803 63.100 0.021 0.000 0.795 60 P CB 0.664 32.394 31.700 0.050 0.000 1.006 61 A N 1.158 124.011 122.820 0.055 0.000 2.448 61 A HA 0.079 4.399 4.320 0.000 0.000 0.239 61 A C 0.528 178.162 177.584 0.084 0.000 1.080 61 A CA 0.030 52.107 52.037 0.066 0.000 0.779 61 A CB -0.961 18.072 19.000 0.054 0.000 1.026 61 A HN 0.723 nan 8.150 nan 0.000 0.499 62 E N -1.263 118.993 120.200 0.094 0.000 2.320 62 E HA -0.179 4.171 4.350 0.000 0.000 0.234 62 E C -0.095 176.590 176.600 0.141 0.000 1.183 62 E CA 0.785 57.248 56.400 0.106 0.000 0.713 62 E CB -1.492 28.259 29.700 0.085 0.000 1.226 62 E HN 1.157 nan 8.360 nan 0.000 0.382 63 S N -0.299 115.505 115.700 0.173 0.000 2.638 63 S HA 0.754 5.224 4.470 0.000 0.000 0.274 63 S C -1.143 173.648 174.600 0.319 0.000 1.157 63 S CA -0.997 57.339 58.200 0.227 0.000 0.826 63 S CB 1.944 65.247 63.200 0.172 0.000 1.139 63 S HN 0.271 nan 8.310 nan 0.000 0.474 64 F N 1.909 121.962 119.950 0.171 0.000 2.949 64 F HA 0.566 5.093 4.527 0.000 0.000 0.376 64 F C -1.463 174.339 175.800 0.003 0.000 1.205 64 F CA -0.568 57.541 58.000 0.182 0.000 1.155 64 F CB 1.168 40.290 39.000 0.204 0.000 1.495 64 F HN 0.519 nan 8.300 nan 0.000 0.551 65 V N 7.536 127.188 119.914 -0.436 0.000 2.318 65 V HA 0.348 4.468 4.120 0.000 0.000 0.271 65 V C -1.984 173.535 176.094 -0.959 0.000 1.030 65 V CA -1.680 60.152 62.300 -0.780 0.000 0.844 65 V CB 0.828 32.309 31.823 -0.570 0.000 1.015 65 V HN 0.487 nan 8.190 nan 0.000 0.460 66 P HA 0.187 nan 4.420 nan 0.000 0.271 66 P C -0.744 176.236 177.300 -0.533 0.000 1.233 66 P CA 0.573 63.268 63.100 -0.675 0.000 0.764 66 P CB 0.395 31.829 31.700 -0.443 0.000 0.825 67 H N 1.247 119.952 119.070 -0.608 0.000 3.014 67 H HA 0.538 5.095 4.556 0.000 0.000 0.337 67 H C -1.457 173.717 175.328 -0.257 0.000 1.320 67 H CA -0.827 54.952 56.048 -0.449 0.000 1.128 67 H CB 1.356 30.781 29.762 -0.562 0.000 1.862 67 H HN 0.320 nan 8.280 nan 0.000 0.536 68 N N 0.316 118.911 118.700 -0.175 0.000 2.710 68 N HA 0.256 4.996 4.740 0.000 0.000 0.257 68 N C -0.527 174.950 175.510 -0.054 0.000 1.327 68 N CA -0.656 52.317 53.050 -0.128 0.000 0.861 68 N CB 2.999 41.438 38.487 -0.080 0.000 1.532 68 N HN 0.429 nan 8.380 nan 0.000 0.499 69 L N 1.217 122.415 121.223 -0.042 0.000 2.464 69 L HA 0.364 4.704 4.340 0.000 0.000 0.264 69 L C 1.187 178.029 176.870 -0.046 0.000 1.199 69 L CA -0.443 54.399 54.840 0.004 0.000 0.818 69 L CB 0.277 42.370 42.059 0.056 0.000 1.102 69 L HN 0.600 nan 8.230 nan 0.000 0.473 70 A N 1.142 123.871 122.820 -0.153 0.000 2.540 70 A HA 0.403 4.723 4.320 0.000 0.000 0.239 70 A C 1.156 178.636 177.584 -0.175 0.000 1.061 70 A CA 0.573 52.470 52.037 -0.233 0.000 0.758 70 A CB -0.231 18.498 19.000 -0.451 0.000 0.991 70 A HN 1.107 nan 8.150 nan 0.000 0.502 71 G N 1.390 110.125 108.800 -0.109 0.000 2.195 71 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 71 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 71 G C 0.054 174.946 174.900 -0.014 0.000 0.984 71 G CA 0.640 45.708 45.100 -0.054 0.000 0.633 71 G HN 0.886 nan 8.290 nan 0.000 0.525 72 E N -0.866 119.325 120.200 -0.015 0.000 2.412 72 E HA 0.625 4.975 4.350 0.000 0.000 0.255 72 E C 0.673 177.266 176.600 -0.011 0.000 0.933 72 E CA -0.486 55.913 56.400 -0.002 0.000 0.823 72 E CB 1.731 31.436 29.700 0.008 0.000 1.352 72 E HN 1.503 nan 8.360 nan 0.000 0.406 73 G N 0.995 109.791 108.800 -0.006 0.000 2.698 73 G HA2 -0.153 3.807 3.960 0.000 0.000 0.225 73 G HA3 -0.153 3.807 3.960 0.000 0.000 0.225 73 G C -2.401 172.502 174.900 0.005 0.000 1.345 73 G CA -0.585 44.512 45.100 -0.006 0.000 0.871 73 G HN 0.477 nan 8.290 nan 0.000 0.540 74 P HA 0.272 nan 4.420 nan 0.000 0.275 74 P C 0.187 177.497 177.300 0.017 0.000 1.270 74 P CA -0.501 62.610 63.100 0.020 0.000 0.791 74 P CB 0.489 32.207 31.700 0.031 0.000 1.089 75 R N -0.563 119.948 120.500 0.019 0.000 2.522 75 R HA 0.262 4.602 4.340 0.000 0.000 0.284 75 R C 1.139 177.451 176.300 0.019 0.000 1.032 75 R CA 1.189 57.299 56.100 0.017 0.000 1.049 75 R CB -0.688 29.623 30.300 0.017 0.000 0.956 75 R HN 0.865 nan 8.270 nan 0.000 0.422 76 G N 1.991 110.800 108.800 0.015 0.000 2.176 76 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 76 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 76 G C 0.454 175.366 174.900 0.019 0.000 0.979 76 G CA -0.029 45.082 45.100 0.018 0.000 0.641 76 G HN 1.417 nan 8.290 nan 0.000 0.530 77 G N -0.939 107.868 108.800 0.012 0.000 2.758 77 G HA2 0.442 4.402 3.960 0.000 0.000 0.686 77 G HA3 0.442 4.402 3.960 0.000 0.000 0.686 77 G C 0.358 175.264 174.900 0.010 0.000 1.389 77 G CA 0.787 45.890 45.100 0.006 0.000 0.845 77 G HN 2.163 nan 8.290 nan 0.000 0.572 78 A N 0.993 123.808 122.820 -0.009 0.000 2.313 78 A HA 0.779 5.099 4.320 0.000 0.000 0.261 78 A C -0.296 177.283 177.584 -0.007 0.000 1.090 78 A CA -0.108 51.915 52.037 -0.023 0.000 0.807 78 A CB 0.179 19.135 19.000 -0.074 0.000 1.055 78 A HN 0.573 nan 8.150 nan 0.000 0.492 79 P HA -0.061 nan 4.420 nan 0.000 0.216 79 P C -0.164 177.146 177.300 0.017 0.000 1.150 79 P CA 1.069 64.206 63.100 0.061 0.000 0.843 79 P CB 0.074 31.821 31.700 0.077 0.000 0.787 80 V N -0.022 119.827 119.914 -0.108 0.000 2.378 80 V HA 0.286 4.406 4.120 0.000 0.000 0.288 80 V C -0.088 175.970 176.094 -0.061 0.000 1.016 80 V CA -0.720 61.524 62.300 -0.094 0.000 0.840 80 V CB 1.612 33.308 31.823 -0.212 0.000 0.994 80 V HN -0.058 nan 8.190 nan 0.000 0.431 81 E N 4.697 124.881 120.200 -0.027 0.000 2.199 81 E HA 0.643 4.993 4.350 0.000 0.000 0.269 81 E C -1.372 175.212 176.600 -0.027 0.000 0.899 81 E CA -0.740 55.646 56.400 -0.024 0.000 0.772 81 E CB 1.830 31.525 29.700 -0.008 0.000 1.155 81 E HN 0.655 nan 8.360 nan 0.000 0.408 82 I N 3.667 124.221 120.570 -0.026 0.000 2.354 82 I HA 0.494 4.664 4.170 0.000 0.000 0.286 82 I C -0.111 176.009 176.117 0.005 0.000 1.007 82 I CA -0.450 60.849 61.300 -0.002 0.000 1.167 82 I CB 1.446 39.453 38.000 0.012 0.000 1.320 82 I HN 0.508 nan 8.210 nan 0.000 0.458 83 A N 6.277 129.077 122.820 -0.033 0.000 2.344 83 A HA 0.943 5.263 4.320 0.000 0.000 0.307 83 A C -1.616 175.986 177.584 0.029 0.000 1.151 83 A CA -0.491 51.429 52.037 -0.195 0.000 0.842 83 A CB 1.190 20.007 19.000 -0.305 0.000 1.350 83 A HN 0.785 nan 8.150 nan 0.000 0.459 84 W N -2.343 118.925 121.300 -0.052 0.000 3.031 84 W HA 0.671 5.331 4.660 0.000 0.000 0.337 84 W C -2.755 173.717 176.519 -0.079 0.000 1.187 84 W CA -2.246 55.071 57.345 -0.046 0.000 1.166 84 W CB 0.010 29.467 29.460 -0.005 0.000 1.437 84 W HN 0.440 nan 8.180 nan 0.000 0.551 85 P HA -0.311 nan 4.420 nan 0.000 0.218 85 P C 0.882 178.159 177.300 -0.040 0.000 1.165 85 P CA 2.387 65.485 63.100 -0.002 0.000 0.922 85 P CB 0.055 31.793 31.700 0.064 0.000 0.794 86 Q N -0.126 119.736 119.800 0.104 0.000 3.041 86 Q HA 0.317 4.657 4.340 0.000 0.000 0.372 86 Q C -0.424 175.556 176.000 -0.034 0.000 1.241 86 Q CA -0.112 55.723 55.803 0.054 0.000 1.010 86 Q CB 0.168 28.984 28.738 0.130 0.000 1.467 86 Q HN 0.030 nan 8.270 nan 0.000 0.462 87 K N 0.920 121.097 120.400 -0.372 0.000 2.553 87 K HA 0.325 4.645 4.320 0.000 0.000 0.250 87 K C -1.378 174.932 176.600 -0.484 0.000 0.953 87 K CA -0.478 55.431 56.287 -0.630 0.000 0.800 87 K CB 1.865 33.343 32.500 -1.702 0.000 1.243 87 K HN 0.308 nan 8.250 nan 0.000 0.435 88 R N 2.368 122.676 120.500 -0.320 0.000 2.491 88 R HA 0.328 4.668 4.340 0.000 0.000 0.283 88 R C -0.539 175.620 176.300 -0.234 0.000 1.072 88 R CA 0.148 56.109 56.100 -0.232 0.000 1.048 88 R CB 0.463 30.681 30.300 -0.136 0.000 0.983 88 R HN 0.862 nan 8.270 nan 0.000 0.450 89 S N 1.764 117.365 115.700 -0.165 0.000 2.664 89 S HA 0.405 4.875 4.470 0.000 0.000 0.304 89 S C -0.434 174.162 174.600 -0.007 0.000 1.099 89 S CA -0.899 57.247 58.200 -0.090 0.000 1.003 89 S CB 1.741 64.924 63.200 -0.028 0.000 1.092 89 S HN 0.665 nan 8.310 nan 0.000 0.525 90 S N 1.369 117.076 115.700 0.012 0.000 2.562 90 S HA 0.553 5.023 4.470 0.000 0.000 0.275 90 S C 0.303 174.935 174.600 0.054 0.000 1.281 90 S CA -0.684 57.531 58.200 0.024 0.000 1.045 90 S CB 0.692 63.901 63.200 0.014 0.000 0.962 90 S HN 0.696 nan 8.310 nan 0.000 0.503 91 S N 1.379 117.096 115.700 0.028 0.000 2.625 91 S HA 0.453 4.923 4.470 0.000 0.000 0.262 91 S C 0.457 175.054 174.600 -0.005 0.000 1.223 91 S CA -0.800 57.400 58.200 -0.000 0.000 0.993 91 S CB 0.170 63.356 63.200 -0.023 0.000 1.051 91 S HN 0.938 nan 8.310 nan 0.000 0.562 92 R N -0.191 120.281 120.500 -0.046 0.000 3.423 92 R HA -0.126 4.214 4.340 0.000 0.000 0.271 92 R C -0.494 175.810 176.300 0.007 0.000 1.093 92 R CA 0.734 56.816 56.100 -0.030 0.000 0.730 92 R CB -2.661 27.637 30.300 -0.004 0.000 1.190 92 R HN 0.639 nan 8.270 nan 0.000 0.437 93 R N -0.164 120.339 120.500 0.004 0.000 2.604 93 R HA 0.398 4.738 4.340 0.000 0.000 0.287 93 R C 0.514 176.901 176.300 0.145 0.000 0.970 93 R CA -0.770 55.406 56.100 0.128 0.000 0.946 93 R CB 1.011 31.480 30.300 0.282 0.000 1.127 93 R HN 0.122 nan 8.270 nan 0.000 0.473 94 D N 1.080 121.590 120.400 0.184 0.000 2.240 94 D HA 0.058 4.698 4.640 0.000 0.000 0.206 94 D C 0.495 176.950 176.300 0.259 0.000 0.963 94 D CA 1.068 55.172 54.000 0.174 0.000 0.863 94 D CB 0.738 41.607 40.800 0.115 0.000 0.973 94 D HN 0.308 nan 8.370 nan 0.000 0.501 95 I N 0.576 121.298 120.570 0.254 0.000 2.722 95 I HA 0.250 4.420 4.170 0.000 0.000 0.295 95 I C -1.955 174.117 176.117 -0.075 0.000 1.161 95 I CA -0.993 60.388 61.300 0.136 0.000 1.032 95 I CB 2.535 40.579 38.000 0.073 0.000 1.244 95 I HN -0.274 nan 8.210 nan 0.000 0.421 96 L N 8.265 129.255 121.223 -0.389 0.000 2.317 96 L HA 0.619 4.959 4.340 0.000 0.000 0.281 96 L C -1.262 175.428 176.870 -0.300 0.000 1.024 96 L CA -0.108 54.362 54.840 -0.616 0.000 0.810 96 L CB 1.396 42.739 42.059 -1.195 0.000 1.240 96 L HN 0.435 nan 8.230 nan 0.000 0.427 97 I N 4.223 124.679 120.570 -0.191 0.000 2.405 97 I HA 0.259 4.429 4.170 0.000 0.000 0.280 97 I C -0.088 176.008 176.117 -0.035 0.000 1.027 97 I CA -0.274 60.967 61.300 -0.099 0.000 1.161 97 I CB 1.428 39.415 38.000 -0.023 0.000 1.300 97 I HN 0.591 nan 8.210 nan 0.000 0.463 98 S N 6.063 121.735 115.700 -0.047 0.000 2.499 98 S HA 0.513 4.983 4.470 0.000 0.000 0.279 98 S C 0.607 175.299 174.600 0.154 0.000 1.219 98 S CA -0.427 57.790 58.200 0.029 0.000 1.062 98 S CB 0.710 63.918 63.200 0.013 0.000 0.978 98 S HN 0.583 nan 8.310 nan 0.000 0.489 99 L N 4.580 125.877 121.223 0.122 0.000 2.959 99 L HA 0.311 4.651 4.340 0.000 0.000 0.259 99 L C 0.654 177.579 176.870 0.092 0.000 1.185 99 L CA -0.190 54.723 54.840 0.121 0.000 0.998 99 L CB 0.105 42.192 42.059 0.046 0.000 1.337 99 L HN 0.461 nan 8.230 nan 0.000 0.555 100 R N 0.647 121.197 120.500 0.085 0.000 2.442 100 R HA 0.057 4.397 4.340 0.000 0.000 0.291 100 R C 1.459 177.814 176.300 0.091 0.000 1.069 100 R CA 0.382 56.523 56.100 0.067 0.000 1.022 100 R CB 0.762 31.084 30.300 0.037 0.000 0.976 100 R HN 0.144 nan 8.270 nan 0.000 0.443 101 T N -1.351 113.250 114.554 0.078 0.000 2.881 101 T HA -0.092 4.258 4.350 0.000 0.000 0.270 101 T C 0.772 175.536 174.700 0.106 0.000 1.068 101 T CA 0.808 62.964 62.100 0.092 0.000 1.131 101 T CB 0.151 69.060 68.868 0.067 0.000 0.871 101 T HN 0.380 nan 8.240 nan 0.000 0.479 102 S N 0.618 116.370 115.700 0.086 0.000 2.566 102 S HA 0.587 5.057 4.470 0.000 0.000 0.298 102 S C -0.893 173.755 174.600 0.080 0.000 1.083 102 S CA -0.991 57.265 58.200 0.095 0.000 0.978 102 S CB 1.350 64.592 63.200 0.070 0.000 1.073 102 S HN 0.387 nan 8.310 nan 0.000 0.491 103 F N 3.048 122.956 119.950 -0.070 0.000 2.602 103 F HA 0.410 4.937 4.527 0.000 0.000 0.385 103 F C 0.266 175.991 175.800 -0.124 0.000 1.063 103 F CA -0.478 57.394 58.000 -0.214 0.000 1.233 103 F CB -0.049 38.734 39.000 -0.362 0.000 1.067 103 F HN 0.559 nan 8.300 nan 0.000 0.564 104 A N 5.234 127.501 122.820 -0.922 0.000 2.288 104 A HA 0.266 4.586 4.320 0.000 0.000 0.320 104 A C 0.748 177.723 177.584 -1.015 0.000 1.217 104 A CA -0.394 51.240 52.037 -0.671 0.000 0.840 104 A CB 0.700 19.562 19.000 -0.229 0.000 1.179 104 A HN 0.860 nan 8.150 nan 0.000 0.504 105 D N 1.903 121.958 120.400 -0.575 0.000 2.265 105 D HA -0.231 4.409 4.640 0.000 0.000 0.208 105 D C 1.171 177.438 176.300 -0.055 0.000 0.977 105 D CA 1.697 55.546 54.000 -0.252 0.000 0.871 105 D CB -0.195 40.603 40.800 -0.002 0.000 0.925 105 D HN 0.568 nan 8.370 nan 0.000 0.485 106 F N 1.059 120.916 119.950 -0.156 0.000 2.154 106 F HA -0.192 4.335 4.527 0.000 0.000 0.301 106 F C 2.103 177.977 175.800 0.123 0.000 1.087 106 F CA 1.542 59.537 58.000 -0.008 0.000 1.274 106 F CB -0.629 38.360 39.000 -0.019 0.000 1.009 106 F HN 0.029 nan 8.300 nan 0.000 0.485 107 A N -0.291 122.515 122.820 -0.024 0.000 2.024 107 A HA -0.226 4.094 4.320 0.000 0.000 0.220 107 A C 2.176 180.010 177.584 0.417 0.000 1.164 107 A CA 2.124 54.224 52.037 0.105 0.000 0.643 107 A CB -1.677 17.368 19.000 0.075 0.000 0.806 107 A HN 0.547 nan 8.150 nan 0.000 0.451 108 T N -2.821 111.965 114.554 0.386 0.000 3.098 108 T HA 0.214 4.564 4.350 0.000 0.000 0.266 108 T C 1.505 176.264 174.700 0.099 0.000 1.145 108 T CA 1.162 63.482 62.100 0.367 0.000 1.092 108 T CB -0.293 68.731 68.868 0.260 0.000 0.908 108 T HN 0.531 nan 8.240 nan 0.000 0.526 109 A N 0.016 122.834 122.820 -0.003 0.000 2.169 109 A HA 0.463 4.783 4.320 0.000 0.000 0.212 109 A C 0.378 177.778 177.584 -0.307 0.000 1.153 109 A CA -0.083 51.821 52.037 -0.223 0.000 0.756 109 A CB -0.360 18.362 19.000 -0.464 0.000 0.813 109 A HN 0.497 nan 8.150 nan 0.000 0.471 110 F N -1.290 118.606 119.950 -0.090 0.000 2.497 110 F HA 0.404 4.931 4.527 0.000 0.000 0.331 110 F C 1.725 177.533 175.800 0.014 0.000 1.060 110 F CA 0.108 58.089 58.000 -0.033 0.000 0.989 110 F CB 1.456 40.451 39.000 -0.008 0.000 1.245 110 F HN 0.006 nan 8.300 nan 0.000 0.486 111 T N -3.568 111.109 114.554 0.205 0.000 3.022 111 T HA 0.250 4.600 4.350 0.000 0.000 0.250 111 T C 0.039 174.831 174.700 0.153 0.000 1.060 111 T CA 0.157 62.322 62.100 0.109 0.000 1.013 111 T CB 0.054 68.946 68.868 0.040 0.000 0.982 111 T HN 0.319 nan 8.240 nan 0.000 0.508 112 E N 1.228 121.551 120.200 0.205 0.000 2.244 112 E HA 0.603 4.953 4.350 0.000 0.000 0.260 112 E C -1.546 175.100 176.600 0.077 0.000 0.884 112 E CA -0.502 55.976 56.400 0.131 0.000 0.777 112 E CB 2.555 32.316 29.700 0.101 0.000 1.197 112 E HN 0.128 nan 8.360 nan 0.000 0.416 113 V N 2.479 122.396 119.914 0.005 0.000 2.709 113 V HA 0.474 4.594 4.120 0.000 0.000 0.308 113 V C -0.329 175.587 176.094 -0.296 0.000 1.062 113 V CA -0.894 61.311 62.300 -0.157 0.000 0.901 113 V CB 2.410 34.143 31.823 -0.150 0.000 1.003 113 V HN 0.384 nan 8.190 nan 0.000 0.425 114 V N 3.622 123.325 119.914 -0.352 0.000 2.448 114 V HA 0.585 4.705 4.120 0.000 0.000 0.295 114 V C -0.474 175.159 176.094 -0.769 0.000 1.025 114 V CA -0.271 61.739 62.300 -0.484 0.000 0.859 114 V CB 1.738 33.382 31.823 -0.300 0.000 0.988 114 V HN 0.946 nan 8.190 nan 0.000 0.431 115 D N 2.197 121.915 120.400 -1.137 0.000 2.585 115 D HA 0.651 5.291 4.640 0.000 0.000 0.254 115 D C -1.510 173.968 176.300 -1.369 0.000 1.067 115 D CA -0.208 53.044 54.000 -1.247 0.000 1.090 115 D CB 2.586 42.412 40.800 -1.623 0.000 1.408 115 D HN 0.238 nan 8.370 nan 0.000 0.554 116 F N -0.690 119.096 119.950 -0.274 0.000 2.629 116 F HA 0.460 4.987 4.527 0.000 0.000 0.316 116 F C -0.143 175.832 175.800 0.291 0.000 1.081 116 F CA -0.926 57.112 58.000 0.062 0.000 0.954 116 F CB 1.855 40.889 39.000 0.056 0.000 1.337 116 F HN -0.096 nan 8.300 nan 0.000 0.474 117 V N 2.624 122.829 119.914 0.485 0.000 2.289 117 V HA 0.350 4.470 4.120 0.000 0.000 0.272 117 V C -2.377 173.882 176.094 0.275 0.000 1.026 117 V CA -1.884 60.628 62.300 0.353 0.000 0.807 117 V CB 0.867 32.849 31.823 0.264 0.000 1.044 117 V HN 0.456 nan 8.190 nan 0.000 0.443 118 P HA 0.002 nan 4.420 nan 0.000 0.269 118 P C 0.256 177.676 177.300 0.200 0.000 1.217 118 P CA 0.081 63.291 63.100 0.183 0.000 0.783 118 P CB 0.738 32.517 31.700 0.132 0.000 0.898 119 Y N 1.566 121.901 120.300 0.058 0.000 2.133 119 Y HA -0.091 4.459 4.550 0.000 0.000 0.287 119 Y C 1.103 177.025 175.900 0.036 0.000 1.134 119 Y CA 1.187 59.314 58.100 0.046 0.000 1.133 119 Y CB -0.547 37.934 38.460 0.035 0.000 0.987 119 Y HN 0.370 nan 8.280 nan 0.000 0.502 120 E N 0.687 120.871 120.200 -0.028 0.000 2.534 120 E HA -0.066 4.284 4.350 0.000 0.000 0.264 120 E C 1.271 177.798 176.600 -0.122 0.000 0.981 120 E CA 0.586 56.907 56.400 -0.133 0.000 0.948 120 E CB 0.750 30.437 29.700 -0.022 0.000 0.934 120 E HN 0.603 nan 8.360 nan 0.000 0.459 121 D N 3.209 123.521 120.400 -0.146 0.000 2.149 121 D HA -0.209 4.431 4.640 0.000 0.000 0.198 121 D C 2.010 178.284 176.300 -0.044 0.000 0.990 121 D CA 2.211 56.152 54.000 -0.097 0.000 0.839 121 D CB -0.718 40.026 40.800 -0.095 0.000 0.948 121 D HN 0.641 nan 8.370 nan 0.000 0.460 122 S N 0.111 115.793 115.700 -0.029 0.000 2.345 122 S HA 0.107 4.577 4.470 0.000 0.000 0.220 122 S C 2.183 176.792 174.600 0.016 0.000 1.031 122 S CA 1.311 59.508 58.200 -0.005 0.000 0.996 122 S CB -0.468 62.732 63.200 -0.001 0.000 0.882 122 S HN 0.469 nan 8.310 nan 0.000 0.445 123 L N 0.579 121.818 121.223 0.026 0.000 2.261 123 L HA -0.172 4.168 4.340 0.000 0.000 0.216 123 L C 2.509 179.424 176.870 0.074 0.000 1.114 123 L CA 1.053 55.927 54.840 0.056 0.000 0.777 123 L CB -0.276 41.822 42.059 0.065 0.000 0.910 123 L HN 0.392 nan 8.230 nan 0.000 0.440 124 K N -0.343 120.086 120.400 0.047 0.000 2.057 124 K HA -0.221 4.099 4.320 0.000 0.000 0.206 124 K C 2.148 178.772 176.600 0.040 0.000 1.050 124 K CA 1.147 57.463 56.287 0.048 0.000 0.935 124 K CB -0.103 32.403 32.500 0.010 0.000 0.715 124 K HN 0.077 nan 8.250 nan 0.000 0.439 125 Q N 1.577 121.391 119.800 0.025 0.000 2.096 125 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 125 Q C 1.812 177.840 176.000 0.048 0.000 0.982 125 Q CA 1.556 57.372 55.803 0.022 0.000 0.850 125 Q CB -0.333 28.413 28.738 0.014 0.000 0.901 125 Q HN 0.306 nan 8.270 nan 0.000 0.422 126 L N -0.442 120.821 121.223 0.068 0.000 2.083 126 L HA -0.129 4.211 4.340 0.000 0.000 0.209 126 L C 2.383 179.341 176.870 0.148 0.000 1.083 126 L CA 1.003 55.902 54.840 0.097 0.000 0.752 126 L CB -0.783 41.335 42.059 0.098 0.000 0.899 126 L HN 0.310 nan 8.230 nan 0.000 0.433 127 A N 0.274 123.193 122.820 0.166 0.000 1.902 127 A HA -0.208 4.112 4.320 0.000 0.000 0.217 127 A C 2.369 180.044 177.584 0.152 0.000 1.181 127 A CA 1.444 53.633 52.037 0.253 0.000 0.623 127 A CB -0.457 18.691 19.000 0.245 0.000 0.818 127 A HN 0.317 nan 8.150 nan 0.000 0.443 128 R N -0.260 120.271 120.500 0.052 0.000 2.083 128 R HA -0.180 4.160 4.340 0.000 0.000 0.237 128 R C 2.165 178.501 176.300 0.059 0.000 1.137 128 R CA 1.787 57.882 56.100 -0.009 0.000 0.951 128 R CB -0.427 29.857 30.300 -0.027 0.000 0.851 128 R HN 0.696 nan 8.270 nan 0.000 0.434 129 E N 0.249 120.495 120.200 0.077 0.000 2.058 129 E HA -0.190 4.160 4.350 0.000 0.000 0.194 129 E C 2.173 178.836 176.600 0.105 0.000 0.997 129 E CA 1.143 57.590 56.400 0.078 0.000 0.801 129 E CB -0.061 29.684 29.700 0.075 0.000 0.746 129 E HN 0.285 nan 8.360 nan 0.000 0.450 130 R N -0.206 120.412 120.500 0.196 0.000 2.096 130 R HA -0.176 4.164 4.340 0.000 0.000 0.235 130 R C 2.308 178.799 176.300 0.319 0.000 1.127 130 R CA 1.327 57.597 56.100 0.283 0.000 0.968 130 R CB -0.471 30.139 30.300 0.515 0.000 0.861 130 R HN 0.277 nan 8.270 nan 0.000 0.440 131 Y N 2.175 122.510 120.300 0.057 0.000 2.128 131 Y HA -0.329 4.221 4.550 0.000 0.000 0.284 131 Y C 2.510 178.361 175.900 -0.081 0.000 1.154 131 Y CA 1.956 59.930 58.100 -0.210 0.000 1.149 131 Y CB -0.072 38.079 38.460 -0.514 0.000 0.976 131 Y HN -0.215 nan 8.280 nan 0.000 0.505 132 K N -0.116 120.322 120.400 0.062 0.000 2.057 132 K HA -0.100 4.220 4.320 0.000 0.000 0.207 132 K C 2.421 178.923 176.600 -0.163 0.000 1.049 132 K CA 0.905 57.178 56.287 -0.024 0.000 0.931 132 K CB -1.393 31.113 32.500 0.011 0.000 0.714 132 K HN 0.584 nan 8.250 nan 0.000 0.440 133 A N 0.014 122.682 122.820 -0.252 0.000 1.877 133 A HA -0.153 4.167 4.320 0.000 0.000 0.216 133 A C 2.171 179.210 177.584 -0.908 0.000 1.186 133 A CA 1.802 53.486 52.037 -0.587 0.000 0.620 133 A CB -0.872 17.715 19.000 -0.688 0.000 0.822 133 A HN 0.576 nan 8.150 nan 0.000 0.443 134 Y N 0.318 120.180 120.300 -0.730 0.000 2.165 134 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 134 Y C 3.070 178.826 175.900 -0.239 0.000 1.155 134 Y CA 1.811 59.550 58.100 -0.602 0.000 1.164 134 Y CB -0.262 37.927 38.460 -0.451 0.000 0.978 134 Y HN 0.252 nan 8.280 nan 0.000 0.513 135 R N -0.646 119.773 120.500 -0.135 0.000 2.070 135 R HA -0.129 4.211 4.340 0.000 0.000 0.233 135 R C 2.223 178.497 176.300 -0.044 0.000 1.137 135 R CA 1.318 57.364 56.100 -0.090 0.000 0.945 135 R CB -1.613 28.606 30.300 -0.134 0.000 0.845 135 R HN 0.278 nan 8.270 nan 0.000 0.430 136 V N 0.994 120.849 119.914 -0.097 0.000 2.594 136 V HA -0.086 4.034 4.120 0.000 0.000 0.253 136 V C 2.545 178.621 176.094 -0.031 0.000 1.069 136 V CA 1.562 63.823 62.300 -0.065 0.000 1.082 136 V CB -0.945 30.828 31.823 -0.083 0.000 0.680 136 V HN 0.584 nan 8.190 nan 0.000 0.469 137 A N -0.453 122.345 122.820 -0.035 0.000 2.206 137 A HA 0.349 4.670 4.320 0.000 0.000 0.211 137 A C 1.999 179.681 177.584 0.164 0.000 1.158 137 A CA 1.134 53.247 52.037 0.126 0.000 0.761 137 A CB -0.409 18.745 19.000 0.257 0.000 0.801 137 A HN 1.191 nan 8.150 nan 0.000 0.473 138 G N -2.361 106.514 108.800 0.125 0.000 2.144 138 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 138 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 138 G C -0.080 174.821 174.900 0.002 0.000 0.988 138 G CA -0.049 45.068 45.100 0.029 0.000 0.659 138 G HN 0.269 nan 8.290 nan 0.000 0.522 139 F N 1.134 121.093 119.950 0.014 0.000 2.418 139 F HA 0.414 4.941 4.527 0.000 0.000 0.341 139 F C 0.959 176.738 175.800 -0.034 0.000 1.120 139 F CA -0.986 57.026 58.000 0.020 0.000 1.232 139 F CB 0.710 39.755 39.000 0.074 0.000 1.175 139 F HN 0.057 nan 8.300 nan 0.000 0.569 140 N N 3.640 122.420 118.700 0.134 0.000 2.408 140 N HA 0.224 4.964 4.740 0.000 0.000 0.257 140 N C -1.225 174.314 175.510 0.049 0.000 1.064 140 N CA -0.173 52.911 53.050 0.056 0.000 0.952 140 N CB 0.446 38.950 38.487 0.029 0.000 1.093 140 N HN 0.551 nan 8.380 nan 0.000 0.490 141 L N 3.423 124.641 121.223 -0.008 0.000 2.312 141 L HA 0.396 4.736 4.340 0.000 0.000 0.281 141 L C 0.159 177.039 176.870 0.017 0.000 1.070 141 L CA -0.648 54.160 54.840 -0.053 0.000 0.805 141 L CB 0.986 42.886 42.059 -0.266 0.000 1.174 141 L HN 0.516 nan 8.230 nan 0.000 0.434 142 N N 1.027 119.747 118.700 0.033 0.000 2.321 142 N HA 0.581 5.321 4.740 0.000 0.000 0.290 142 N C -1.147 174.395 175.510 0.053 0.000 1.212 142 N CA -0.597 52.471 53.050 0.029 0.000 0.767 142 N CB 2.486 40.960 38.487 -0.022 0.000 1.494 142 N HN 0.404 nan 8.380 nan 0.000 0.479 143 T N 0.282 114.847 114.554 0.018 0.000 2.909 143 T HA 0.863 5.213 4.350 0.000 0.000 0.299 143 T C -0.884 173.789 174.700 -0.044 0.000 1.073 143 T CA -0.562 61.541 62.100 0.004 0.000 0.999 143 T CB 2.059 70.939 68.868 0.019 0.000 1.098 143 T HN 0.751 nan 8.240 nan 0.000 0.477 144 A N 1.391 124.170 122.820 -0.069 0.000 2.566 144 A HA 0.800 5.120 4.320 0.000 0.000 0.290 144 A C -1.038 176.668 177.584 0.204 0.000 1.071 144 A CA -0.885 51.164 52.037 0.019 0.000 0.658 144 A CB 1.198 20.185 19.000 -0.021 0.000 1.285 144 A HN 0.636 nan 8.150 nan 0.000 0.427 145 T N 1.264 115.990 114.554 0.286 0.000 2.807 145 T HA 0.411 4.761 4.350 0.000 0.000 0.279 145 T C -0.470 174.497 174.700 0.446 0.000 0.993 145 T CA -0.126 62.187 62.100 0.355 0.000 0.970 145 T CB 0.818 69.805 68.868 0.197 0.000 0.950 145 T HN 0.543 nan 8.240 nan 0.000 0.441 146 W N 3.653 125.101 121.300 0.247 0.000 2.381 146 W HA 0.457 5.117 4.660 0.000 0.000 0.321 146 W C -0.118 176.421 176.519 0.034 0.000 1.407 146 W CA -0.103 57.265 57.345 0.039 0.000 1.274 146 W CB -0.286 29.056 29.460 -0.197 0.000 1.310 146 W HN 0.845 nan 8.180 nan 0.000 0.551 147 K N 0.000 120.142 120.400 -0.429 0.000 2.780 147 K HA 0.000 4.320 4.320 0.000 0.000 0.191 147 K CA 0.000 56.076 56.287 -0.351 0.000 0.838 147 K CB 0.000 32.426 32.500 -0.124 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543