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 3igq_1_C DATA FIRST_RESID 5 DATA SEQUENCE VSPPPPIADE PLTVNTGIYL IECYSLDDKA ETFKVNAFLS LSWKDRRLAF DATA SEQUENCE DPVRSGVRVK TYEPEAIWIP EIRFVNVENA RDADVVDISV SPDGTVQYLE DATA SEQUENCE RFSARVLSPL DXXXXXSDSQ TLHIYLIVRS VDTRNIVLAV DLEKVGKNDD DATA SEQUENCE VFLTGWDIES FTAVVKPANF ALEDRLESKL DYQLRISRQ 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.235 176.094 0.235 0.000 1.182 5 V CA 0.000 62.420 62.300 0.201 0.000 1.235 5 V CB 0.000 31.912 31.823 0.148 0.000 1.184 6 S N 0.633 116.396 115.700 0.105 0.000 2.652 6 S HA 0.726 5.196 4.470 -0.000 0.000 0.270 6 S C -2.610 171.810 174.600 -0.301 0.000 1.243 6 S CA -1.283 56.904 58.200 -0.021 0.000 0.999 6 S CB 1.274 64.441 63.200 -0.055 0.000 0.973 6 S HN 0.165 nan 8.310 nan 0.000 0.544 7 P HA 0.229 nan 4.420 nan 0.000 0.267 7 P C -2.407 174.507 177.300 -0.643 0.000 1.200 7 P CA -0.981 61.304 63.100 -1.358 0.000 0.772 7 P CB -0.523 30.533 31.700 -1.074 0.000 0.855 8 P HA 0.137 nan 4.420 nan 0.000 0.268 8 P C -2.461 174.726 177.300 -0.187 0.000 1.205 8 P CA -1.341 61.638 63.100 -0.201 0.000 0.771 8 P CB -0.617 31.060 31.700 -0.038 0.000 0.858 9 P HA 0.315 nan 4.420 nan 0.000 0.276 9 P C -2.591 174.674 177.300 -0.058 0.000 1.244 9 P CA -2.014 61.033 63.100 -0.088 0.000 0.801 9 P CB -0.843 30.821 31.700 -0.060 0.000 1.006 10 P HA 0.192 nan 4.420 nan 0.000 0.269 10 P C 0.284 177.573 177.300 -0.018 0.000 1.215 10 P CA 0.163 63.245 63.100 -0.031 0.000 0.780 10 P CB 0.096 31.778 31.700 -0.030 0.000 0.898 11 I N 1.134 121.699 120.570 -0.008 0.000 3.648 11 I HA 0.248 4.418 4.170 -0.000 0.000 0.305 11 I C 1.101 177.214 176.117 -0.007 0.000 1.345 11 I CA 0.743 62.040 61.300 -0.005 0.000 1.325 11 I CB -1.208 36.792 38.000 -0.000 0.000 1.188 11 I HN 0.511 nan 8.210 nan 0.000 0.460 12 A N 1.930 124.744 122.820 -0.011 0.000 3.573 12 A HA -0.165 4.155 4.320 -0.000 0.000 0.200 12 A C 0.196 177.771 177.584 -0.015 0.000 1.303 12 A CA 0.251 52.281 52.037 -0.012 0.000 1.173 12 A CB -1.012 17.983 19.000 -0.009 0.000 0.814 12 A HN 0.371 nan 8.150 nan 0.000 0.391 13 D N 0.860 121.252 120.400 -0.013 0.000 2.469 13 D HA 0.220 4.860 4.640 -0.000 0.000 0.213 13 D C 0.481 176.772 176.300 -0.015 0.000 1.135 13 D CA 0.707 54.698 54.000 -0.016 0.000 0.834 13 D CB -0.154 40.638 40.800 -0.014 0.000 1.009 13 D HN 0.787 nan 8.370 nan 0.000 0.507 14 E N 2.053 122.246 120.200 -0.010 0.000 2.398 14 E HA 0.172 4.522 4.350 -0.000 0.000 0.263 14 E C -2.195 174.400 176.600 -0.007 0.000 1.046 14 E CA -1.390 55.007 56.400 -0.005 0.000 0.908 14 E CB 0.350 30.052 29.700 0.003 0.000 0.963 14 E HN -0.015 nan 8.360 nan 0.000 0.431 15 P HA 0.092 nan 4.420 nan 0.000 0.273 15 P C -0.472 176.832 177.300 0.008 0.000 1.250 15 P CA -0.662 62.434 63.100 -0.007 0.000 0.793 15 P CB 0.313 32.010 31.700 -0.005 0.000 1.011 16 L N 1.083 122.309 121.223 0.006 0.000 2.282 16 L HA 0.261 4.601 4.340 -0.000 0.000 0.287 16 L C -0.377 176.538 176.870 0.075 0.000 1.075 16 L CA 0.342 55.206 54.840 0.040 0.000 0.839 16 L CB -0.705 41.352 42.059 -0.004 0.000 1.219 16 L HN 0.237 nan 8.230 nan 0.000 0.434 17 T N 4.467 119.082 114.554 0.101 0.000 2.794 17 T HA 0.411 4.761 4.350 -0.000 0.000 0.296 17 T C -0.187 174.622 174.700 0.181 0.000 0.949 17 T CA -0.241 61.924 62.100 0.109 0.000 1.101 17 T CB 0.911 69.834 68.868 0.090 0.000 0.905 17 T HN 0.316 nan 8.240 nan 0.000 0.516 18 V N 5.605 125.614 119.914 0.158 0.000 2.326 18 V HA 0.286 4.406 4.120 -0.000 0.000 0.281 18 V C 0.081 176.280 176.094 0.176 0.000 1.015 18 V CA -1.144 61.283 62.300 0.211 0.000 0.823 18 V CB 1.057 32.948 31.823 0.113 0.000 1.009 18 V HN 0.787 nan 8.190 nan 0.000 0.436 19 N N 3.344 122.166 118.700 0.203 0.000 2.488 19 N HA 0.380 5.120 4.740 -0.000 0.000 0.274 19 N C 0.219 175.851 175.510 0.203 0.000 1.111 19 N CA 0.008 53.160 53.050 0.170 0.000 0.974 19 N CB 2.010 40.586 38.487 0.148 0.000 1.089 19 N HN 0.803 nan 8.380 nan 0.000 0.465 20 T N -1.554 113.119 114.554 0.198 0.000 2.924 20 T HA 0.829 5.179 4.350 -0.000 0.000 0.291 20 T C 0.087 174.958 174.700 0.285 0.000 1.045 20 T CA -0.942 61.307 62.100 0.248 0.000 1.015 20 T CB 2.129 71.156 68.868 0.264 0.000 1.103 20 T HN 0.419 nan 8.240 nan 0.000 0.496 21 G N 0.563 109.546 108.800 0.305 0.000 2.718 21 G HA2 0.654 4.614 3.960 -0.000 0.000 0.295 21 G HA3 0.654 4.614 3.960 -0.000 0.000 0.295 21 G C -1.679 173.396 174.900 0.291 0.000 1.421 21 G CA -0.922 44.378 45.100 0.333 0.000 0.902 21 G HN 0.908 nan 8.290 nan 0.000 0.501 22 I N 0.899 121.641 120.570 0.287 0.000 2.447 22 I HA 0.282 4.452 4.170 -0.000 0.000 0.287 22 I C -1.476 174.952 176.117 0.519 0.000 1.023 22 I CA -0.832 60.660 61.300 0.321 0.000 1.083 22 I CB 2.390 40.430 38.000 0.067 0.000 1.245 22 I HN 0.530 nan 8.210 nan 0.000 0.434 23 Y N 7.280 127.804 120.300 0.374 0.000 2.369 23 Y HA 0.500 5.050 4.550 -0.000 0.000 0.337 23 Y C -0.558 175.467 175.900 0.208 0.000 0.961 23 Y CA -0.559 57.739 58.100 0.331 0.000 1.186 23 Y CB 0.864 39.520 38.460 0.328 0.000 1.139 23 Y HN 0.380 nan 8.280 nan 0.000 0.494 24 L N 7.673 128.775 121.223 -0.202 0.000 2.367 24 L HA 0.158 4.498 4.340 -0.000 0.000 0.275 24 L C 0.714 177.519 176.870 -0.107 0.000 1.129 24 L CA 0.306 55.023 54.840 -0.205 0.000 0.839 24 L CB 0.876 42.694 42.059 -0.401 0.000 1.133 24 L HN 0.787 nan 8.230 nan 0.000 0.453 25 I N 1.007 121.547 120.570 -0.050 0.000 2.729 25 I HA 0.092 4.261 4.170 -0.000 0.000 0.256 25 I C 0.407 176.510 176.117 -0.023 0.000 1.115 25 I CA 0.625 61.929 61.300 0.007 0.000 1.446 25 I CB 0.436 38.384 38.000 -0.087 0.000 1.176 25 I HN 0.578 nan 8.210 nan 0.000 0.446 26 E N -0.689 119.496 120.200 -0.026 0.000 2.354 26 E HA 0.382 4.732 4.350 -0.000 0.000 0.283 26 E C -1.799 174.890 176.600 0.148 0.000 0.938 26 E CA -0.474 55.945 56.400 0.032 0.000 0.777 26 E CB 1.597 31.284 29.700 -0.022 0.000 1.222 26 E HN 0.029 nan 8.360 nan 0.000 0.423 27 C N 4.006 123.378 119.300 0.119 0.000 2.411 27 C HA 0.945 5.405 4.460 -0.000 0.000 0.330 27 C C -1.105 173.925 174.990 0.067 0.000 1.224 27 C CA -0.538 58.536 59.018 0.093 0.000 1.770 27 C CB -0.462 27.254 27.740 -0.040 0.000 2.297 27 C HN 0.693 nan 8.230 nan 0.000 0.507 28 Y N -0.765 119.462 120.300 -0.122 0.000 2.741 28 Y HA 0.647 5.197 4.550 -0.000 0.000 0.339 28 Y C 0.168 176.038 175.900 -0.051 0.000 1.226 28 Y CA -0.551 57.475 58.100 -0.123 0.000 1.072 28 Y CB 0.321 38.732 38.460 -0.081 0.000 1.331 28 Y HN 0.763 nan 8.280 nan 0.000 0.453 29 S N 0.631 116.350 115.700 0.032 0.000 3.749 29 S HA -0.205 4.265 4.470 -0.000 0.000 0.348 29 S C -0.468 174.110 174.600 -0.036 0.000 1.045 29 S CA 0.307 58.502 58.200 -0.009 0.000 1.051 29 S CB -1.307 61.872 63.200 -0.035 0.000 0.898 29 S HN 1.129 nan 8.310 nan 0.000 0.472 30 L N 3.043 124.249 121.223 -0.028 0.000 2.601 30 L HA 0.246 4.586 4.340 -0.000 0.000 0.277 30 L C 0.743 177.632 176.870 0.032 0.000 1.219 30 L CA 0.972 55.823 54.840 0.019 0.000 0.915 30 L CB 0.226 42.265 42.059 -0.033 0.000 1.160 30 L HN 0.558 nan 8.230 nan 0.000 0.494 31 D N 2.340 122.767 120.400 0.046 0.000 2.371 31 D HA 0.006 4.646 4.640 -0.000 0.000 0.242 31 D C 0.543 176.868 176.300 0.042 0.000 1.218 31 D CA -0.203 53.818 54.000 0.035 0.000 0.945 31 D CB 0.434 41.250 40.800 0.027 0.000 1.137 31 D HN 0.551 nan 8.370 nan 0.000 0.464 32 D N -0.390 120.032 120.400 0.036 0.000 2.221 32 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 32 D C 1.120 177.447 176.300 0.045 0.000 0.982 32 D CA 1.175 55.199 54.000 0.039 0.000 0.857 32 D CB -0.014 40.805 40.800 0.031 0.000 0.934 32 D HN 0.476 nan 8.370 nan 0.000 0.475 33 K N -0.339 120.087 120.400 0.044 0.000 2.374 33 K HA 0.355 4.675 4.320 -0.000 0.000 0.196 33 K C 0.510 177.144 176.600 0.057 0.000 1.023 33 K CA 0.410 56.725 56.287 0.047 0.000 1.103 33 K CB 0.691 33.214 32.500 0.039 0.000 0.848 33 K HN -0.020 nan 8.250 nan 0.000 0.528 34 A N 1.401 124.259 122.820 0.063 0.000 2.791 34 A HA -0.283 4.037 4.320 -0.000 0.000 0.292 34 A C 0.801 178.432 177.584 0.078 0.000 1.487 34 A CA 1.386 53.463 52.037 0.067 0.000 0.760 34 A CB -1.980 17.058 19.000 0.064 0.000 1.031 34 A HN 0.562 nan 8.150 nan 0.000 0.503 35 E N -0.982 119.268 120.200 0.083 0.000 2.290 35 E HA 0.146 4.496 4.350 -0.000 0.000 0.197 35 E C 0.964 177.629 176.600 0.108 0.000 0.948 35 E CA 0.981 57.430 56.400 0.082 0.000 0.895 35 E CB 0.425 30.156 29.700 0.050 0.000 0.865 35 E HN 1.084 nan 8.360 nan 0.000 0.486 36 T N -1.107 113.513 114.554 0.110 0.000 2.883 36 T HA 0.606 4.956 4.350 -0.000 0.000 0.301 36 T C -1.041 173.738 174.700 0.132 0.000 1.158 36 T CA -1.020 61.103 62.100 0.037 0.000 1.007 36 T CB 1.508 70.346 68.868 -0.050 0.000 1.186 36 T HN 0.087 nan 8.240 nan 0.000 0.499 37 F N -1.440 118.476 119.950 -0.057 0.000 2.678 37 F HA 0.742 5.269 4.527 -0.000 0.000 0.308 37 F C -1.040 174.644 175.800 -0.194 0.000 1.118 37 F CA -1.371 56.549 58.000 -0.134 0.000 0.959 37 F CB 1.338 40.274 39.000 -0.106 0.000 1.305 37 F HN 0.613 nan 8.300 nan 0.000 0.443 38 K N 1.813 122.048 120.400 -0.275 0.000 2.144 38 K HA 0.712 5.032 4.320 -0.000 0.000 0.270 38 K C -1.292 175.113 176.600 -0.325 0.000 1.005 38 K CA -0.969 55.020 56.287 -0.497 0.000 0.932 38 K CB 2.278 34.202 32.500 -0.959 0.000 1.021 38 K HN 0.558 nan 8.250 nan 0.000 0.462 39 V N 2.887 122.715 119.914 -0.144 0.000 2.531 39 V HA 0.204 4.324 4.120 -0.000 0.000 0.301 39 V C -0.463 175.613 176.094 -0.029 0.000 1.034 39 V CA -0.968 61.349 62.300 0.028 0.000 0.865 39 V CB 1.721 33.630 31.823 0.144 0.000 0.995 39 V HN 0.771 nan 8.190 nan 0.000 0.424 40 N N 3.168 121.857 118.700 -0.018 0.000 2.417 40 N HA 0.793 5.533 4.740 -0.000 0.000 0.274 40 N C -0.775 174.501 175.510 -0.390 0.000 0.987 40 N CA 0.048 52.979 53.050 -0.197 0.000 0.912 40 N CB 2.106 40.568 38.487 -0.041 0.000 1.177 40 N HN 0.881 nan 8.380 nan 0.000 0.490 41 A N 2.616 124.961 122.820 -0.790 0.000 2.602 41 A HA 0.650 4.970 4.320 -0.000 0.000 0.290 41 A C -1.750 175.472 177.584 -0.604 0.000 1.114 41 A CA -0.582 51.080 52.037 -0.625 0.000 0.683 41 A CB 0.739 19.488 19.000 -0.418 0.000 1.281 41 A HN 0.498 nan 8.150 nan 0.000 0.416 42 F N -0.072 119.900 119.950 0.036 0.000 2.399 42 F HA 0.629 5.156 4.527 -0.000 0.000 0.334 42 F C 0.061 176.081 175.800 0.367 0.000 1.097 42 F CA -0.440 57.665 58.000 0.175 0.000 1.076 42 F CB 1.767 40.864 39.000 0.162 0.000 1.162 42 F HN 0.427 nan 8.300 nan 0.000 0.495 43 L N 2.199 123.796 121.223 0.624 0.000 2.333 43 L HA 0.620 4.960 4.340 -0.000 0.000 0.280 43 L C -0.708 176.427 176.870 0.441 0.000 1.004 43 L CA -0.007 55.152 54.840 0.531 0.000 0.820 43 L CB 1.578 43.948 42.059 0.517 0.000 1.247 43 L HN 0.465 nan 8.230 nan 0.000 0.416 44 S N 5.609 121.534 115.700 0.375 0.000 2.473 44 S HA 0.812 5.282 4.470 -0.000 0.000 0.307 44 S C -0.801 174.019 174.600 0.367 0.000 1.094 44 S CA -0.503 57.900 58.200 0.339 0.000 1.070 44 S CB 1.144 64.492 63.200 0.245 0.000 1.019 44 S HN 0.552 nan 8.310 nan 0.000 0.480 45 L N 1.878 123.375 121.223 0.457 0.000 2.381 45 L HA 0.764 5.104 4.340 -0.000 0.000 0.268 45 L C -0.249 176.899 176.870 0.462 0.000 0.997 45 L CA -0.547 54.557 54.840 0.440 0.000 0.818 45 L CB 2.208 44.506 42.059 0.399 0.000 1.310 45 L HN 0.574 nan 8.230 nan 0.000 0.416 46 S N 1.409 117.370 115.700 0.435 0.000 2.548 46 S HA 0.828 5.298 4.470 -0.000 0.000 0.276 46 S C -1.931 172.918 174.600 0.415 0.000 1.129 46 S CA -0.446 57.910 58.200 0.260 0.000 0.931 46 S CB 1.189 64.472 63.200 0.140 0.000 1.068 46 S HN 0.606 nan 8.310 nan 0.000 0.480 47 W N 2.718 124.079 121.300 0.102 0.000 2.989 47 W HA 0.692 5.352 4.660 -0.000 0.000 0.344 47 W C -1.888 174.688 176.519 0.095 0.000 1.233 47 W CA -0.937 56.471 57.345 0.104 0.000 1.187 47 W CB 0.351 29.902 29.460 0.152 0.000 1.443 47 W HN 0.636 nan 8.180 nan 0.000 0.573 48 K N 1.693 122.197 120.400 0.172 0.000 2.183 48 K HA 0.372 4.692 4.320 -0.000 0.000 0.274 48 K C -1.354 175.348 176.600 0.169 0.000 1.009 48 K CA -0.236 56.081 56.287 0.051 0.000 0.888 48 K CB 1.188 33.726 32.500 0.063 0.000 1.078 48 K HN 0.440 nan 8.250 nan 0.000 0.459 49 D N 3.487 123.925 120.400 0.063 0.000 2.389 49 D HA 0.117 4.757 4.640 -0.000 0.000 0.256 49 D C 0.635 176.964 176.300 0.049 0.000 1.239 49 D CA -0.447 53.624 54.000 0.119 0.000 0.925 49 D CB 0.737 41.652 40.800 0.192 0.000 1.145 49 D HN 0.729 nan 8.370 nan 0.000 0.542 50 R N 2.799 123.322 120.500 0.038 0.000 2.200 50 R HA -0.090 4.249 4.340 -0.000 0.000 0.234 50 R C 0.947 177.267 176.300 0.034 0.000 1.127 50 R CA 0.768 56.882 56.100 0.023 0.000 0.989 50 R CB -0.143 30.165 30.300 0.013 0.000 0.869 50 R HN 0.192 nan 8.270 nan 0.000 0.459 51 R N 0.730 121.253 120.500 0.038 0.000 2.285 51 R HA 0.075 4.415 4.340 -0.000 0.000 0.213 51 R C 1.418 177.758 176.300 0.066 0.000 1.068 51 R CA 0.744 56.871 56.100 0.045 0.000 1.004 51 R CB -0.055 30.267 30.300 0.037 0.000 0.873 51 R HN 0.304 nan 8.270 nan 0.000 0.467 52 L N -0.018 121.246 121.223 0.069 0.000 2.728 52 L HA 0.325 4.665 4.340 -0.000 0.000 0.238 52 L C 0.655 177.656 176.870 0.217 0.000 1.143 52 L CA -0.614 54.295 54.840 0.115 0.000 0.937 52 L CB 0.223 42.292 42.059 0.017 0.000 1.225 52 L HN 0.027 nan 8.230 nan 0.000 0.507 53 A N 1.286 124.185 122.820 0.131 0.000 2.425 53 A HA 0.461 4.781 4.320 -0.000 0.000 0.242 53 A C -0.405 177.304 177.584 0.208 0.000 1.077 53 A CA 0.222 52.306 52.037 0.079 0.000 0.781 53 A CB 0.026 19.023 19.000 -0.005 0.000 1.020 53 A HN 0.306 nan 8.150 nan 0.000 0.494 54 F N -1.065 118.903 119.950 0.030 0.000 2.713 54 F HA 0.571 5.098 4.527 -0.000 0.000 0.311 54 F C -0.991 174.821 175.800 0.020 0.000 1.141 54 F CA -1.518 56.501 58.000 0.031 0.000 0.939 54 F CB 1.218 40.245 39.000 0.044 0.000 1.325 54 F HN 0.413 nan 8.300 nan 0.000 0.453 55 D N 3.417 123.928 120.400 0.186 0.000 2.339 55 D HA 0.325 4.965 4.640 -0.000 0.000 0.241 55 D C -1.759 174.666 176.300 0.209 0.000 1.183 55 D CA -2.513 51.536 54.000 0.083 0.000 0.859 55 D CB 1.761 42.609 40.800 0.080 0.000 1.067 55 D HN 0.342 nan 8.370 nan 0.000 0.484 56 P HA -0.091 nan 4.420 nan 0.000 0.222 56 P C 1.493 178.871 177.300 0.130 0.000 1.153 56 P CA 0.250 63.481 63.100 0.218 0.000 0.798 56 P CB 0.596 32.349 31.700 0.089 0.000 0.796 57 V N 0.981 120.938 119.914 0.072 0.000 2.283 57 V HA -0.140 3.980 4.120 -0.000 0.000 0.243 57 V C 2.816 178.942 176.094 0.053 0.000 1.039 57 V CA 1.737 64.066 62.300 0.048 0.000 1.016 57 V CB -1.032 30.806 31.823 0.026 0.000 0.650 57 V HN 0.045 nan 8.190 nan 0.000 0.449 58 R N 0.709 121.246 120.500 0.061 0.000 2.090 58 R HA -0.086 4.254 4.340 -0.000 0.000 0.228 58 R C 2.536 178.871 176.300 0.059 0.000 1.110 58 R CA 1.582 57.714 56.100 0.053 0.000 0.973 58 R CB -0.402 29.928 30.300 0.050 0.000 0.869 58 R HN 0.676 nan 8.270 nan 0.000 0.440 59 S N -1.042 114.712 115.700 0.091 0.000 2.470 59 S HA 0.060 4.530 4.470 -0.000 0.000 0.225 59 S C 1.570 176.195 174.600 0.043 0.000 1.006 59 S CA 0.674 58.913 58.200 0.065 0.000 0.934 59 S CB 0.504 63.752 63.200 0.079 0.000 0.778 59 S HN 0.491 nan 8.310 nan 0.000 0.517 60 G N 0.582 109.421 108.800 0.065 0.000 2.179 60 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 60 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 60 G C 0.190 175.116 174.900 0.044 0.000 0.977 60 G CA 0.407 45.533 45.100 0.043 0.000 0.641 60 G HN 1.634 nan 8.290 nan 0.000 0.533 61 V N -3.595 116.359 119.914 0.067 0.000 2.881 61 V HA 0.907 5.027 4.120 -0.000 0.000 0.316 61 V C 0.994 177.223 176.094 0.225 0.000 1.070 61 V CA -0.976 61.367 62.300 0.071 0.000 0.976 61 V CB 1.912 33.707 31.823 -0.047 0.000 1.038 61 V HN 0.002 nan 8.190 nan 0.000 0.446 62 R N 0.976 121.586 120.500 0.184 0.000 2.404 62 R HA 0.534 4.874 4.340 -0.000 0.000 0.237 62 R C -0.741 175.735 176.300 0.295 0.000 0.907 62 R CA 0.361 56.593 56.100 0.220 0.000 1.063 62 R CB 1.130 31.490 30.300 0.101 0.000 1.134 62 R HN 0.689 nan 8.270 nan 0.000 0.529 63 V N 1.078 121.141 119.914 0.248 0.000 2.891 63 V HA 0.318 4.438 4.120 -0.000 0.000 0.304 63 V C -0.905 175.207 176.094 0.031 0.000 1.171 63 V CA -0.969 61.460 62.300 0.215 0.000 0.943 63 V CB 2.955 34.839 31.823 0.101 0.000 1.037 63 V HN -0.051 nan 8.190 nan 0.000 0.427 64 K N 1.714 122.116 120.400 0.003 0.000 2.207 64 K HA 0.741 5.061 4.320 -0.000 0.000 0.255 64 K C -0.734 175.829 176.600 -0.062 0.000 0.941 64 K CA -0.638 55.548 56.287 -0.169 0.000 0.825 64 K CB 2.234 34.552 32.500 -0.302 0.000 1.119 64 K HN 0.681 nan 8.250 nan 0.000 0.430 65 T N 1.947 116.386 114.554 -0.192 0.000 2.859 65 T HA 0.446 4.796 4.350 -0.000 0.000 0.281 65 T C -1.040 173.499 174.700 -0.269 0.000 1.005 65 T CA -0.400 61.636 62.100 -0.107 0.000 1.025 65 T CB 0.357 69.175 68.868 -0.082 0.000 0.977 65 T HN 0.298 nan 8.240 nan 0.000 0.458 66 Y N 0.496 120.807 120.300 0.018 0.000 2.605 66 Y HA 0.587 5.137 4.550 -0.000 0.000 0.343 66 Y C 0.147 176.078 175.900 0.052 0.000 1.036 66 Y CA -1.206 56.917 58.100 0.039 0.000 1.065 66 Y CB 1.760 40.261 38.460 0.068 0.000 1.288 66 Y HN 0.466 nan 8.280 nan 0.000 0.481 67 E N 2.375 122.720 120.200 0.242 0.000 2.191 67 E HA 0.383 4.733 4.350 -0.000 0.000 0.274 67 E C -2.058 174.654 176.600 0.186 0.000 0.948 67 E CA -2.599 53.897 56.400 0.160 0.000 0.802 67 E CB 1.447 31.209 29.700 0.104 0.000 1.137 67 E HN 0.140 nan 8.360 nan 0.000 0.397 68 P HA -0.173 nan 4.420 nan 0.000 0.218 68 P C -0.049 177.322 177.300 0.119 0.000 1.146 68 P CA 1.196 64.394 63.100 0.165 0.000 0.813 68 P CB 0.354 32.148 31.700 0.156 0.000 0.778 69 E N -0.023 120.240 120.200 0.105 0.000 2.274 69 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 69 E C 2.048 178.711 176.600 0.104 0.000 0.996 69 E CA 1.107 57.559 56.400 0.085 0.000 0.840 69 E CB -0.880 28.862 29.700 0.070 0.000 0.772 69 E HN 0.228 nan 8.360 nan 0.000 0.491 70 A N 0.881 123.787 122.820 0.143 0.000 2.178 70 A HA 0.223 4.543 4.320 -0.000 0.000 0.211 70 A C 1.033 178.700 177.584 0.137 0.000 1.157 70 A CA 0.203 52.341 52.037 0.168 0.000 0.780 70 A CB -0.450 18.708 19.000 0.263 0.000 0.828 70 A HN 0.356 nan 8.150 nan 0.000 0.476 71 I N -7.192 113.450 120.570 0.120 0.000 3.042 71 I HA 0.671 4.841 4.170 -0.000 0.000 0.310 71 I C -0.584 175.642 176.117 0.181 0.000 1.117 71 I CA -1.469 59.895 61.300 0.106 0.000 1.003 71 I CB 1.287 39.287 38.000 -0.000 0.000 1.228 71 I HN 0.170 nan 8.210 nan 0.000 0.443 72 W N 4.983 126.323 121.300 0.067 0.000 2.238 72 W HA 0.681 5.341 4.660 -0.000 0.000 0.321 72 W C -1.286 175.264 176.519 0.052 0.000 1.293 72 W CA -0.110 57.256 57.345 0.035 0.000 1.204 72 W CB 0.663 30.126 29.460 0.006 0.000 1.167 72 W HN 0.355 nan 8.180 nan 0.000 0.553 73 I N 8.490 128.435 120.570 -1.041 0.000 2.569 73 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 73 I C -1.871 173.132 176.117 -1.857 0.000 1.088 73 I CA -2.401 58.186 61.300 -1.187 0.000 1.047 73 I CB 2.170 39.836 38.000 -0.557 0.000 1.237 73 I HN 0.229 nan 8.210 nan 0.000 0.421 74 P HA 0.103 nan 4.420 nan 0.000 0.269 74 P C -0.992 175.867 177.300 -0.734 0.000 1.209 74 P CA -0.103 62.229 63.100 -1.281 0.000 0.776 74 P CB 0.552 31.737 31.700 -0.859 0.000 0.876 75 E N 2.532 122.460 120.200 -0.453 0.000 2.046 75 E HA 0.282 4.632 4.350 -0.000 0.000 0.279 75 E C -0.144 176.357 176.600 -0.165 0.000 0.989 75 E CA -0.590 55.644 56.400 -0.277 0.000 0.798 75 E CB 0.533 30.122 29.700 -0.185 0.000 1.086 75 E HN 0.308 nan 8.360 nan 0.000 0.399 76 I N 3.316 123.804 120.570 -0.136 0.000 2.385 76 I HA 0.286 4.456 4.170 -0.000 0.000 0.294 76 I C 0.317 176.457 176.117 0.039 0.000 0.988 76 I CA -0.645 60.639 61.300 -0.027 0.000 1.265 76 I CB 0.795 38.808 38.000 0.021 0.000 1.388 76 I HN 0.290 nan 8.210 nan 0.000 0.480 77 R N 5.415 125.969 120.500 0.090 0.000 2.439 77 R HA 0.427 4.767 4.340 -0.000 0.000 0.310 77 R C -1.057 175.401 176.300 0.263 0.000 0.955 77 R CA -0.871 55.307 56.100 0.130 0.000 0.853 77 R CB 1.355 31.691 30.300 0.059 0.000 1.171 77 R HN 0.199 nan 8.270 nan 0.000 0.449 78 F N 1.930 121.840 119.950 -0.066 0.000 2.467 78 F HA 0.065 4.592 4.527 -0.000 0.000 0.362 78 F C 1.812 177.617 175.800 0.008 0.000 1.090 78 F CA -0.581 57.397 58.000 -0.038 0.000 1.202 78 F CB 0.409 39.351 39.000 -0.097 0.000 1.113 78 F HN 0.195 nan 8.300 nan 0.000 0.541 79 V N 2.245 122.271 119.914 0.188 0.000 2.302 79 V HA -0.198 3.922 4.120 -0.000 0.000 0.243 79 V C 1.316 177.493 176.094 0.138 0.000 1.036 79 V CA 1.545 63.929 62.300 0.140 0.000 1.020 79 V CB -0.424 31.471 31.823 0.120 0.000 0.657 79 V HN 0.779 nan 8.190 nan 0.000 0.453 80 N N 1.761 120.572 118.700 0.184 0.000 3.271 80 N HA 0.215 4.955 4.740 -0.000 0.000 0.303 80 N C -0.632 174.930 175.510 0.086 0.000 1.415 80 N CA 0.012 53.146 53.050 0.141 0.000 1.159 80 N CB 0.666 39.279 38.487 0.209 0.000 1.432 80 N HN 0.400 nan 8.380 nan 0.000 0.521 81 V N -3.268 116.691 119.914 0.074 0.000 2.960 81 V HA 0.446 4.566 4.120 -0.000 0.000 0.315 81 V C 1.266 177.359 176.094 -0.002 0.000 1.087 81 V CA -0.941 61.375 62.300 0.026 0.000 0.982 81 V CB 2.195 34.045 31.823 0.044 0.000 1.039 81 V HN 0.287 nan 8.190 nan 0.000 0.437 82 E N 1.889 122.070 120.200 -0.032 0.000 2.031 82 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 82 E C 0.286 176.872 176.600 -0.023 0.000 0.994 82 E CA 1.272 57.655 56.400 -0.028 0.000 0.800 82 E CB 0.213 29.889 29.700 -0.040 0.000 0.752 82 E HN 0.843 nan 8.360 nan 0.000 0.447 83 N N -0.809 117.872 118.700 -0.032 0.000 2.265 83 N HA 0.308 5.048 4.740 -0.000 0.000 0.300 83 N C -1.176 174.304 175.510 -0.050 0.000 1.148 83 N CA -0.100 52.930 53.050 -0.033 0.000 0.772 83 N CB 1.682 40.149 38.487 -0.033 0.000 1.434 83 N HN 0.169 nan 8.380 nan 0.000 0.481 84 A N 1.265 124.054 122.820 -0.052 0.000 2.616 84 A HA -0.092 4.228 4.320 -0.000 0.000 0.234 84 A C 0.855 178.362 177.584 -0.128 0.000 1.024 84 A CA 0.328 52.313 52.037 -0.086 0.000 0.758 84 A CB -0.231 18.728 19.000 -0.069 0.000 0.939 84 A HN 0.722 nan 8.150 nan 0.000 0.510 85 R N 1.564 121.919 120.500 -0.242 0.000 2.784 85 R HA 0.206 4.546 4.340 -0.000 0.000 0.266 85 R C -0.766 175.452 176.300 -0.135 0.000 1.044 85 R CA 0.120 56.062 56.100 -0.263 0.000 1.151 85 R CB 0.273 30.200 30.300 -0.621 0.000 1.037 85 R HN 0.610 nan 8.270 nan 0.000 0.478 86 D N 0.931 121.299 120.400 -0.053 0.000 2.359 86 D HA 0.391 5.031 4.640 -0.000 0.000 0.230 86 D C -1.316 174.999 176.300 0.024 0.000 1.118 86 D CA -0.215 53.776 54.000 -0.016 0.000 0.844 86 D CB 1.250 42.047 40.800 -0.004 0.000 1.059 86 D HN 0.701 nan 8.370 nan 0.000 0.493 87 A N 3.817 126.649 122.820 0.021 0.000 2.365 87 A HA 0.574 4.894 4.320 -0.000 0.000 0.318 87 A C -1.069 176.547 177.584 0.052 0.000 1.091 87 A CA -0.866 51.209 52.037 0.064 0.000 0.763 87 A CB 1.282 20.324 19.000 0.070 0.000 1.248 87 A HN 0.543 nan 8.150 nan 0.000 0.442 88 D N 1.868 122.300 120.400 0.053 0.000 2.481 88 D HA 0.350 4.990 4.640 -0.000 0.000 0.246 88 D C -0.255 176.067 176.300 0.037 0.000 1.109 88 D CA -0.149 53.874 54.000 0.039 0.000 0.845 88 D CB 1.998 42.809 40.800 0.020 0.000 1.160 88 D HN 0.237 nan 8.370 nan 0.000 0.534 89 V N 2.590 122.519 119.914 0.026 0.000 2.617 89 V HA -0.056 4.064 4.120 -0.000 0.000 0.304 89 V C 1.468 177.538 176.094 -0.040 0.000 1.040 89 V CA 0.197 62.467 62.300 -0.050 0.000 1.149 89 V CB 1.181 32.994 31.823 -0.015 0.000 0.914 89 V HN 0.419 nan 8.190 nan 0.000 0.487 90 V N 2.960 122.833 119.914 -0.069 0.000 2.788 90 V HA 0.201 4.321 4.120 -0.000 0.000 0.241 90 V C 0.387 176.453 176.094 -0.048 0.000 1.083 90 V CA 0.977 63.268 62.300 -0.014 0.000 1.103 90 V CB 0.359 32.219 31.823 0.061 0.000 0.800 90 V HN 1.021 nan 8.190 nan 0.000 0.476 91 D N -1.098 119.240 120.400 -0.104 0.000 2.977 91 D HA 0.492 5.132 4.640 -0.000 0.000 0.220 91 D C -1.335 174.923 176.300 -0.071 0.000 1.267 91 D CA -0.249 53.710 54.000 -0.068 0.000 0.884 91 D CB 1.556 42.320 40.800 -0.060 0.000 1.667 91 D HN 0.125 nan 8.370 nan 0.000 0.536 92 I N 3.046 123.629 120.570 0.020 0.000 2.411 92 I HA 0.434 4.604 4.170 -0.000 0.000 0.284 92 I C -0.613 175.572 176.117 0.113 0.000 1.012 92 I CA -0.604 60.759 61.300 0.104 0.000 1.119 92 I CB 1.688 39.815 38.000 0.212 0.000 1.261 92 I HN 0.374 nan 8.210 nan 0.000 0.448 93 S N 5.564 121.312 115.700 0.081 0.000 2.547 93 S HA 0.775 5.245 4.470 -0.000 0.000 0.281 93 S C -0.987 173.664 174.600 0.084 0.000 1.118 93 S CA -0.670 57.585 58.200 0.091 0.000 0.947 93 S CB 2.142 65.370 63.200 0.047 0.000 1.053 93 S HN 0.223 nan 8.310 nan 0.000 0.482 94 V N 2.911 122.925 119.914 0.167 0.000 2.459 94 V HA 0.552 4.672 4.120 -0.000 0.000 0.295 94 V C 0.408 176.661 176.094 0.265 0.000 1.029 94 V CA -0.601 61.805 62.300 0.177 0.000 0.874 94 V CB 1.598 33.586 31.823 0.275 0.000 0.985 94 V HN 1.022 nan 8.190 nan 0.000 0.438 95 S N 5.585 121.357 115.700 0.121 0.000 2.645 95 S HA 0.280 4.750 4.470 -0.000 0.000 0.266 95 S C -1.617 172.872 174.600 -0.185 0.000 1.258 95 S CA -0.822 57.399 58.200 0.035 0.000 0.990 95 S CB 1.207 64.381 63.200 -0.043 0.000 0.967 95 S HN 0.614 nan 8.310 nan 0.000 0.556 96 P HA -0.128 nan 4.420 nan 0.000 0.216 96 P C 0.759 177.734 177.300 -0.541 0.000 1.150 96 P CA 1.049 63.484 63.100 -1.109 0.000 0.837 96 P CB -0.065 31.201 31.700 -0.723 0.000 0.786 97 D N -1.760 118.472 120.400 -0.280 0.000 2.363 97 D HA 0.053 4.693 4.640 -0.000 0.000 0.226 97 D C 1.333 177.573 176.300 -0.099 0.000 1.020 97 D CA 0.694 54.600 54.000 -0.156 0.000 0.892 97 D CB -0.998 39.739 40.800 -0.106 0.000 0.900 97 D HN 0.234 nan 8.370 nan 0.000 0.531 98 G N -0.602 108.146 108.800 -0.087 0.000 2.157 98 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.239 98 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.239 98 G C 0.266 175.116 174.900 -0.085 0.000 0.982 98 G CA 0.161 45.240 45.100 -0.035 0.000 0.650 98 G HN 0.422 nan 8.290 nan 0.000 0.527 99 T N 1.479 115.973 114.554 -0.100 0.000 2.799 99 T HA 0.452 4.802 4.350 -0.000 0.000 0.296 99 T C 0.618 175.180 174.700 -0.231 0.000 0.947 99 T CA 0.042 62.049 62.100 -0.155 0.000 1.141 99 T CB 1.954 70.765 68.868 -0.096 0.000 0.891 99 T HN 0.458 nan 8.240 nan 0.000 0.533 100 V N 5.137 124.750 119.914 -0.502 0.000 2.465 100 V HA 0.284 4.404 4.120 -0.000 0.000 0.279 100 V C 0.273 176.056 176.094 -0.519 0.000 1.045 100 V CA -0.642 61.282 62.300 -0.625 0.000 0.938 100 V CB 1.284 32.382 31.823 -1.210 0.000 0.986 100 V HN 0.794 nan 8.190 nan 0.000 0.467 101 Q N 3.559 123.227 119.800 -0.220 0.000 2.368 101 Q HA 0.410 4.750 4.340 -0.000 0.000 0.263 101 Q C -1.512 174.527 176.000 0.064 0.000 1.009 101 Q CA -0.544 55.225 55.803 -0.055 0.000 0.818 101 Q CB 2.287 31.015 28.738 -0.017 0.000 1.239 101 Q HN 0.781 nan 8.270 nan 0.000 0.464 102 Y N 3.373 123.698 120.300 0.042 0.000 2.341 102 Y HA 0.576 5.126 4.550 -0.000 0.000 0.337 102 Y C -1.800 174.193 175.900 0.155 0.000 1.014 102 Y CA -1.134 57.054 58.100 0.146 0.000 1.111 102 Y CB 0.932 39.584 38.460 0.320 0.000 1.194 102 Y HN 0.550 nan 8.280 nan 0.000 0.462 103 L N 6.956 127.968 121.223 -0.352 0.000 2.381 103 L HA 0.507 4.847 4.340 -0.000 0.000 0.274 103 L C -1.205 175.454 176.870 -0.352 0.000 0.988 103 L CA -0.375 54.349 54.840 -0.192 0.000 0.824 103 L CB 1.679 43.686 42.059 -0.086 0.000 1.263 103 L HN 0.822 nan 8.230 nan 0.000 0.410 104 E N 4.426 124.602 120.200 -0.040 0.000 2.312 104 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 104 E C -1.262 175.499 176.600 0.269 0.000 0.894 104 E CA -1.133 55.306 56.400 0.065 0.000 0.773 104 E CB 1.918 31.708 29.700 0.150 0.000 1.241 104 E HN 0.452 nan 8.360 nan 0.000 0.432 105 R N 2.434 123.021 120.500 0.146 0.000 2.393 105 R HA 0.396 4.735 4.340 -0.000 0.000 0.310 105 R C -1.385 174.917 176.300 0.004 0.000 0.968 105 R CA -0.408 55.648 56.100 -0.074 0.000 0.867 105 R CB 0.627 30.790 30.300 -0.229 0.000 1.124 105 R HN 0.627 nan 8.270 nan 0.000 0.450 106 F N -0.205 119.684 119.950 -0.101 0.000 2.640 106 F HA 0.679 5.206 4.527 -0.000 0.000 0.324 106 F C -1.016 174.729 175.800 -0.092 0.000 1.077 106 F CA -1.022 56.920 58.000 -0.096 0.000 0.965 106 F CB 1.747 40.668 39.000 -0.132 0.000 1.351 106 F HN 0.294 nan 8.300 nan 0.000 0.487 107 S N 0.737 116.508 115.700 0.117 0.000 2.536 107 S HA 0.919 5.389 4.470 -0.000 0.000 0.287 107 S C -1.278 173.403 174.600 0.135 0.000 1.101 107 S CA -0.023 58.211 58.200 0.056 0.000 0.950 107 S CB 1.327 64.541 63.200 0.022 0.000 1.056 107 S HN 1.542 nan 8.310 nan 0.000 0.481 108 A N 2.987 125.860 122.820 0.088 0.000 2.605 108 A HA 0.714 5.034 4.320 -0.000 0.000 0.294 108 A C -1.164 176.379 177.584 -0.069 0.000 1.062 108 A CA -0.815 51.231 52.037 0.016 0.000 0.682 108 A CB 1.291 20.308 19.000 0.029 0.000 1.278 108 A HN 0.799 nan 8.150 nan 0.000 0.410 109 R N 1.579 122.015 120.500 -0.106 0.000 2.207 109 R HA 0.571 4.911 4.340 -0.000 0.000 0.334 109 R C -1.271 174.900 176.300 -0.215 0.000 1.013 109 R CA -0.237 55.752 56.100 -0.185 0.000 0.858 109 R CB 0.738 30.956 30.300 -0.138 0.000 1.094 109 R HN 0.512 nan 8.270 nan 0.000 0.457 110 V N 6.873 126.537 119.914 -0.418 0.000 2.498 110 V HA 0.211 4.331 4.120 -0.000 0.000 0.279 110 V C 0.215 176.058 176.094 -0.417 0.000 1.048 110 V CA -0.540 61.500 62.300 -0.434 0.000 0.967 110 V CB 1.437 32.835 31.823 -0.710 0.000 0.988 110 V HN 0.672 nan 8.190 nan 0.000 0.473 111 L N 4.572 125.696 121.223 -0.165 0.000 2.272 111 L HA 0.557 4.897 4.340 -0.000 0.000 0.284 111 L C 0.167 177.044 176.870 0.011 0.000 1.045 111 L CA 0.226 55.027 54.840 -0.065 0.000 0.842 111 L CB 1.033 43.087 42.059 -0.008 0.000 1.224 111 L HN 0.640 nan 8.230 nan 0.000 0.430 112 S N 3.861 119.600 115.700 0.065 0.000 2.387 112 S HA 0.377 4.847 4.470 -0.000 0.000 0.211 112 S C -2.652 172.072 174.600 0.206 0.000 1.055 112 S CA -0.810 57.492 58.200 0.169 0.000 1.133 112 S CB 1.011 64.347 63.200 0.227 0.000 1.235 112 S HN 0.207 nan 8.310 nan 0.000 0.425 113 P HA 0.191 nan 4.420 nan 0.000 0.268 113 P C -0.882 176.445 177.300 0.046 0.000 1.204 113 P CA -0.436 62.719 63.100 0.093 0.000 0.768 113 P CB 0.320 32.060 31.700 0.068 0.000 0.842 114 L N 3.362 124.583 121.223 -0.004 0.000 2.360 114 L HA 0.123 4.463 4.340 -0.000 0.000 0.276 114 L C 1.299 178.167 176.870 -0.003 0.000 1.121 114 L CA 0.457 55.243 54.840 -0.090 0.000 0.845 114 L CB -0.827 41.110 42.059 -0.204 0.000 1.143 114 L HN 0.438 nan 8.230 nan 0.000 0.452 122 D N 2.074 122.541 120.400 0.112 0.000 2.354 122 D HA 0.368 5.008 4.640 -0.000 0.000 0.209 122 D C 0.008 176.401 176.300 0.155 0.000 1.015 122 D CA 0.642 54.698 54.000 0.093 0.000 0.867 122 D CB 0.928 41.739 40.800 0.019 0.000 0.933 122 D HN 0.358 nan 8.370 nan 0.000 0.520 123 S N -0.096 115.691 115.700 0.144 0.000 2.594 123 S HA 0.504 4.974 4.470 -0.000 0.000 0.296 123 S C -1.353 173.301 174.600 0.091 0.000 1.124 123 S CA -0.702 57.571 58.200 0.121 0.000 1.011 123 S CB 0.695 63.935 63.200 0.067 0.000 1.016 123 S HN 0.118 nan 8.310 nan 0.000 0.485 124 Q N 1.603 121.434 119.800 0.052 0.000 2.534 124 Q HA 0.591 4.931 4.340 -0.000 0.000 0.290 124 Q C -1.605 174.332 176.000 -0.106 0.000 0.991 124 Q CA -1.147 54.644 55.803 -0.020 0.000 0.783 124 Q CB 1.362 30.080 28.738 -0.033 0.000 1.470 124 Q HN 0.402 nan 8.270 nan 0.000 0.406 125 T N 1.814 116.304 114.554 -0.107 0.000 2.791 125 T HA 0.511 4.861 4.350 -0.000 0.000 0.288 125 T C -0.298 174.236 174.700 -0.277 0.000 0.999 125 T CA -0.562 61.416 62.100 -0.203 0.000 0.952 125 T CB 0.383 69.159 68.868 -0.155 0.000 0.938 125 T HN 0.344 nan 8.240 nan 0.000 0.444 126 L N 3.531 124.534 121.223 -0.366 0.000 2.375 126 L HA 0.596 4.936 4.340 -0.000 0.000 0.268 126 L C 0.314 176.911 176.870 -0.454 0.000 1.058 126 L CA -1.100 53.584 54.840 -0.261 0.000 0.803 126 L CB 0.832 42.763 42.059 -0.214 0.000 1.212 126 L HN 0.548 nan 8.230 nan 0.000 0.451 127 H N 2.206 121.229 119.070 -0.078 0.000 2.637 127 H HA 0.555 5.111 4.556 -0.000 0.000 0.363 127 H C -0.972 174.198 175.328 -0.263 0.000 1.131 127 H CA -0.546 55.335 56.048 -0.280 0.000 1.183 127 H CB 2.820 32.195 29.762 -0.646 0.000 1.637 127 H HN 0.376 nan 8.280 nan 0.000 0.531 128 I N 3.246 123.721 120.570 -0.159 0.000 2.439 128 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 128 I C -1.005 174.979 176.117 -0.221 0.000 1.021 128 I CA -0.691 60.530 61.300 -0.132 0.000 1.091 128 I CB 1.025 39.016 38.000 -0.015 0.000 1.242 128 I HN 0.337 nan 8.210 nan 0.000 0.439 129 Y N 6.366 126.672 120.300 0.010 0.000 2.320 129 Y HA 0.551 5.101 4.550 -0.000 0.000 0.334 129 Y C -0.336 175.490 175.900 -0.123 0.000 1.055 129 Y CA -0.738 57.354 58.100 -0.013 0.000 1.143 129 Y CB 1.195 39.662 38.460 0.011 0.000 1.193 129 Y HN 0.345 nan 8.280 nan 0.000 0.477 130 L N 5.222 126.476 121.223 0.051 0.000 2.362 130 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 130 L C -0.225 176.669 176.870 0.039 0.000 0.998 130 L CA -0.677 54.130 54.840 -0.055 0.000 0.820 130 L CB 1.512 43.495 42.059 -0.127 0.000 1.270 130 L HN 0.584 nan 8.230 nan 0.000 0.415 131 I N 0.204 120.798 120.570 0.040 0.000 3.206 131 I HA 0.847 5.017 4.170 -0.000 0.000 0.313 131 I C -1.236 174.895 176.117 0.022 0.000 1.103 131 I CA -1.133 60.187 61.300 0.034 0.000 0.985 131 I CB 2.351 40.370 38.000 0.031 0.000 1.240 131 I HN 0.309 nan 8.210 nan 0.000 0.464 132 V N 2.204 122.123 119.914 0.009 0.000 2.735 132 V HA 0.537 4.657 4.120 -0.000 0.000 0.310 132 V C -0.223 175.868 176.094 -0.004 0.000 1.061 132 V CA -0.684 61.609 62.300 -0.011 0.000 0.913 132 V CB 2.247 34.058 31.823 -0.019 0.000 1.005 132 V HN 0.786 nan 8.190 nan 0.000 0.428 133 R N 3.554 124.046 120.500 -0.014 0.000 2.543 133 R HA 0.351 4.691 4.340 -0.000 0.000 0.277 133 R C 0.182 176.497 176.300 0.026 0.000 1.074 133 R CA -0.201 55.901 56.100 0.003 0.000 1.076 133 R CB 0.718 31.014 30.300 -0.006 0.000 0.993 133 R HN 0.763 nan 8.270 nan 0.000 0.459 134 S N 1.226 116.940 115.700 0.024 0.000 2.585 134 S HA 0.246 4.716 4.470 -0.000 0.000 0.273 134 S C 0.124 174.748 174.600 0.039 0.000 1.339 134 S CA -0.813 57.402 58.200 0.026 0.000 1.028 134 S CB 1.136 64.343 63.200 0.011 0.000 0.906 134 S HN 0.453 nan 8.310 nan 0.000 0.528 135 V N -0.189 119.742 119.914 0.028 0.000 2.914 135 V HA 0.582 4.702 4.120 -0.000 0.000 0.314 135 V C 0.092 176.171 176.094 -0.024 0.000 1.084 135 V CA -0.946 61.360 62.300 0.011 0.000 0.963 135 V CB 2.015 33.837 31.823 -0.000 0.000 1.025 135 V HN 0.787 nan 8.190 nan 0.000 0.432 136 D N 0.660 121.041 120.400 -0.031 0.000 2.305 136 D HA -0.073 4.567 4.640 -0.000 0.000 0.206 136 D C 1.624 177.893 176.300 -0.051 0.000 0.974 136 D CA 1.465 55.444 54.000 -0.034 0.000 0.871 136 D CB -0.366 40.419 40.800 -0.024 0.000 0.947 136 D HN 0.820 nan 8.370 nan 0.000 0.516 137 T N -2.719 111.789 114.554 -0.076 0.000 3.067 137 T HA 0.116 4.466 4.350 -0.000 0.000 0.261 137 T C 0.915 175.554 174.700 -0.102 0.000 1.110 137 T CA 0.049 62.095 62.100 -0.090 0.000 1.113 137 T CB 0.210 69.011 68.868 -0.111 0.000 0.917 137 T HN -0.105 nan 8.240 nan 0.000 0.499 138 R N 1.394 121.827 120.500 -0.112 0.000 2.725 138 R HA 0.388 4.728 4.340 -0.000 0.000 0.277 138 R C -1.194 175.065 176.300 -0.068 0.000 0.987 138 R CA -0.654 55.383 56.100 -0.104 0.000 0.901 138 R CB 1.083 31.285 30.300 -0.163 0.000 1.207 138 R HN 0.306 nan 8.270 nan 0.000 0.463 139 N N 2.968 121.638 118.700 -0.050 0.000 2.406 139 N HA 0.187 4.927 4.740 -0.000 0.000 0.251 139 N C -0.617 174.879 175.510 -0.023 0.000 1.069 139 N CA -0.181 52.849 53.050 -0.033 0.000 0.947 139 N CB 0.574 39.044 38.487 -0.028 0.000 1.111 139 N HN 0.388 nan 8.380 nan 0.000 0.497 140 I N 3.488 124.052 120.570 -0.010 0.000 2.342 140 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 140 I C -0.237 175.886 176.117 0.011 0.000 1.010 140 I CA -0.756 60.551 61.300 0.012 0.000 1.308 140 I CB 1.599 39.624 38.000 0.042 0.000 1.400 140 I HN 0.165 nan 8.210 nan 0.000 0.488 141 V N 7.482 127.408 119.914 0.020 0.000 2.487 141 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 141 V C 0.010 176.122 176.094 0.030 0.000 1.028 141 V CA -0.609 61.699 62.300 0.014 0.000 0.860 141 V CB 1.952 33.778 31.823 0.006 0.000 0.991 141 V HN 0.492 nan 8.190 nan 0.000 0.427 142 L N 4.593 125.830 121.223 0.023 0.000 2.305 142 L HA 0.771 5.111 4.340 -0.000 0.000 0.281 142 L C 0.476 177.364 176.870 0.030 0.000 1.085 142 L CA 0.137 54.999 54.840 0.037 0.000 0.813 142 L CB 1.296 43.377 42.059 0.036 0.000 1.157 142 L HN 0.803 nan 8.230 nan 0.000 0.436 143 A N 3.636 126.485 122.820 0.049 0.000 2.437 143 A HA 0.858 5.178 4.320 -0.000 0.000 0.292 143 A C -1.075 176.535 177.584 0.042 0.000 1.173 143 A CA -0.536 51.520 52.037 0.031 0.000 0.785 143 A CB 1.926 20.949 19.000 0.039 0.000 1.351 143 A HN 0.344 nan 8.150 nan 0.000 0.431 144 V N 1.505 121.425 119.914 0.009 0.000 2.448 144 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 144 V C -1.035 175.079 176.094 0.033 0.000 1.025 144 V CA -0.423 61.879 62.300 0.002 0.000 0.859 144 V CB 1.615 33.368 31.823 -0.117 0.000 0.988 144 V HN 0.865 nan 8.190 nan 0.000 0.431 145 D N 4.295 124.745 120.400 0.082 0.000 2.467 145 D HA 0.289 4.929 4.640 -0.000 0.000 0.220 145 D C 0.958 177.308 176.300 0.083 0.000 1.103 145 D CA -0.183 53.865 54.000 0.080 0.000 0.886 145 D CB 1.202 42.064 40.800 0.102 0.000 1.025 145 D HN 0.444 nan 8.370 nan 0.000 0.514 146 L N 2.556 123.807 121.223 0.047 0.000 2.353 146 L HA -0.094 4.246 4.340 -0.000 0.000 0.220 146 L C 1.891 178.808 176.870 0.079 0.000 1.133 146 L CA 0.826 55.693 54.840 0.045 0.000 0.798 146 L CB -0.037 42.028 42.059 0.011 0.000 0.922 146 L HN 0.439 nan 8.230 nan 0.000 0.445 147 E N -0.020 120.228 120.200 0.080 0.000 2.338 147 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 147 E C 1.233 177.908 176.600 0.126 0.000 1.007 147 E CA 0.579 57.033 56.400 0.090 0.000 0.849 147 E CB 0.194 29.933 29.700 0.065 0.000 0.774 147 E HN 0.351 nan 8.360 nan 0.000 0.506 148 K N 0.642 121.133 120.400 0.152 0.000 2.414 148 K HA 0.178 4.497 4.320 -0.000 0.000 0.204 148 K C -0.383 176.393 176.600 0.294 0.000 1.026 148 K CA 0.048 56.453 56.287 0.198 0.000 1.108 148 K CB 1.555 34.159 32.500 0.174 0.000 0.855 148 K HN -0.094 nan 8.250 nan 0.000 0.517 149 V N 0.864 120.940 119.914 0.269 0.000 2.347 149 V HA 0.631 4.751 4.120 -0.000 0.000 0.280 149 V C 0.452 176.738 176.094 0.319 0.000 1.021 149 V CA -0.593 61.884 62.300 0.296 0.000 0.847 149 V CB 1.345 33.256 31.823 0.148 0.000 0.990 149 V HN 0.422 nan 8.190 nan 0.000 0.444 150 G N 4.580 113.603 108.800 0.372 0.000 2.561 150 G HA2 0.719 4.679 3.960 -0.000 0.000 0.310 150 G HA3 0.719 4.679 3.960 -0.000 0.000 0.310 150 G C -1.602 173.093 174.900 -0.342 0.000 1.292 150 G CA -0.760 44.418 45.100 0.130 0.000 0.811 150 G HN 0.720 nan 8.290 nan 0.000 0.482 151 K N -0.643 119.408 120.400 -0.581 0.000 2.546 151 K HA 0.414 4.734 4.320 -0.000 0.000 0.264 151 K C -0.055 176.294 176.600 -0.419 0.000 0.937 151 K CA -0.985 54.953 56.287 -0.581 0.000 0.833 151 K CB 2.109 34.451 32.500 -0.265 0.000 1.378 151 K HN 0.327 nan 8.250 nan 0.000 0.432 152 N N 0.769 119.320 118.700 -0.248 0.000 2.120 152 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 152 N C -0.388 175.145 175.510 0.038 0.000 1.024 152 N CA 2.258 55.337 53.050 0.050 0.000 0.852 152 N CB 0.030 38.577 38.487 0.100 0.000 1.003 152 N HN 0.879 nan 8.380 nan 0.000 0.424 153 D N -2.322 118.076 120.400 -0.004 0.000 2.921 153 D HA 0.156 4.796 4.640 -0.000 0.000 0.329 153 D C -0.473 175.835 176.300 0.014 0.000 1.293 153 D CA -0.436 53.574 54.000 0.017 0.000 0.964 153 D CB -0.186 40.630 40.800 0.027 0.000 1.435 153 D HN -0.300 nan 8.370 nan 0.000 0.548 154 D N -0.906 119.511 120.400 0.030 0.000 2.349 154 D HA 0.186 4.826 4.640 -0.000 0.000 0.214 154 D C -0.033 176.304 176.300 0.061 0.000 1.063 154 D CA 0.297 54.321 54.000 0.040 0.000 0.847 154 D CB 0.574 41.397 40.800 0.038 0.000 0.933 154 D HN 0.110 nan 8.370 nan 0.000 0.513 155 V N 2.436 122.387 119.914 0.062 0.000 2.383 155 V HA 0.085 4.205 4.120 -0.000 0.000 0.275 155 V C 0.900 177.072 176.094 0.131 0.000 1.036 155 V CA -0.669 61.685 62.300 0.090 0.000 0.889 155 V CB 1.343 33.197 31.823 0.052 0.000 0.985 155 V HN -0.063 nan 8.190 nan 0.000 0.459 156 F N 6.916 126.871 119.950 0.008 0.000 2.039 156 F HA 0.159 4.686 4.527 -0.000 0.000 0.294 156 F C 0.488 176.265 175.800 -0.038 0.000 1.130 156 F CA 1.761 59.729 58.000 -0.053 0.000 1.189 156 F CB 0.150 39.101 39.000 -0.082 0.000 0.983 156 F HN 0.424 nan 8.300 nan 0.000 0.471 157 L N -4.487 116.595 121.223 -0.236 0.000 3.064 157 L HA 0.421 4.761 4.340 -0.000 0.000 0.282 157 L C -0.455 176.404 176.870 -0.018 0.000 1.045 157 L CA -0.952 53.731 54.840 -0.262 0.000 0.986 157 L CB 0.547 42.275 42.059 -0.551 0.000 1.571 157 L HN -0.300 nan 8.230 nan 0.000 0.377 158 T N 1.331 115.883 114.554 -0.003 0.000 2.792 158 T HA 0.421 4.771 4.350 -0.000 0.000 0.286 158 T C 1.068 175.834 174.700 0.110 0.000 0.970 158 T CA 1.438 63.562 62.100 0.041 0.000 1.187 158 T CB -0.244 68.638 68.868 0.022 0.000 0.915 158 T HN 1.580 nan 8.240 nan 0.000 0.529 159 G N 2.948 111.768 108.800 0.033 0.000 2.213 159 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.226 159 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.226 159 G C -0.339 174.348 174.900 -0.355 0.000 0.992 159 G CA -0.676 44.335 45.100 -0.148 0.000 0.632 159 G HN 0.657 nan 8.290 nan 0.000 0.511 160 W N 1.312 122.633 121.300 0.035 0.000 3.097 160 W HA 0.636 5.296 4.660 -0.000 0.000 0.335 160 W C -0.863 175.714 176.519 0.096 0.000 1.114 160 W CA -0.898 56.500 57.345 0.087 0.000 1.231 160 W CB 1.322 30.908 29.460 0.210 0.000 1.388 160 W HN -0.060 nan 8.180 nan 0.000 0.485 161 D N 2.335 122.897 120.400 0.270 0.000 2.253 161 D HA 0.430 5.070 4.640 -0.000 0.000 0.249 161 D C -0.206 176.197 176.300 0.172 0.000 1.049 161 D CA -0.293 53.813 54.000 0.177 0.000 0.929 161 D CB 1.689 42.544 40.800 0.093 0.000 1.176 161 D HN 0.195 nan 8.370 nan 0.000 0.437 162 I N 2.215 122.853 120.570 0.113 0.000 2.315 162 I HA 0.042 4.212 4.170 -0.000 0.000 0.291 162 I C 1.500 177.640 176.117 0.038 0.000 1.006 162 I CA -0.431 60.895 61.300 0.044 0.000 1.265 162 I CB 1.186 39.198 38.000 0.021 0.000 1.387 162 I HN 0.157 nan 8.210 nan 0.000 0.475 163 E N 3.537 123.751 120.200 0.025 0.000 2.042 163 E HA 0.024 4.374 4.350 -0.000 0.000 0.189 163 E C 0.408 177.028 176.600 0.033 0.000 0.974 163 E CA 0.766 57.183 56.400 0.028 0.000 0.806 163 E CB 0.184 29.897 29.700 0.021 0.000 0.769 163 E HN 0.728 nan 8.360 nan 0.000 0.451 164 S N -0.812 114.910 115.700 0.037 0.000 2.565 164 S HA 0.556 5.026 4.470 -0.000 0.000 0.269 164 S C -1.337 173.351 174.600 0.147 0.000 1.153 164 S CA -0.959 57.284 58.200 0.071 0.000 0.835 164 S CB 1.538 64.762 63.200 0.040 0.000 1.122 164 S HN 0.038 nan 8.310 nan 0.000 0.462 165 F N 2.377 122.311 119.950 -0.025 0.000 2.553 165 F HA 0.705 5.232 4.527 -0.000 0.000 0.335 165 F C -0.180 175.632 175.800 0.020 0.000 1.148 165 F CA 0.015 58.010 58.000 -0.008 0.000 0.963 165 F CB 1.427 40.431 39.000 0.006 0.000 1.217 165 F HN 1.054 nan 8.300 nan 0.000 0.441 166 T N 1.980 116.344 114.554 -0.317 0.000 2.804 166 T HA 0.967 5.317 4.350 -0.000 0.000 0.290 166 T C -0.937 173.441 174.700 -0.536 0.000 1.099 166 T CA -0.883 60.991 62.100 -0.378 0.000 1.011 166 T CB 1.622 70.375 68.868 -0.193 0.000 1.291 166 T HN 0.814 nan 8.240 nan 0.000 0.523 167 A N 0.116 122.610 122.820 -0.543 0.000 2.454 167 A HA 0.812 5.132 4.320 -0.000 0.000 0.302 167 A C -1.242 176.103 177.584 -0.399 0.000 1.079 167 A CA -0.805 50.794 52.037 -0.730 0.000 0.731 167 A CB 1.913 20.064 19.000 -1.415 0.000 1.299 167 A HN 0.843 nan 8.150 nan 0.000 0.413 168 V N 1.984 121.712 119.914 -0.309 0.000 2.531 168 V HA 0.442 4.562 4.120 -0.000 0.000 0.301 168 V C -0.302 175.721 176.094 -0.120 0.000 1.034 168 V CA -0.443 61.764 62.300 -0.155 0.000 0.865 168 V CB 1.648 33.429 31.823 -0.070 0.000 0.995 168 V HN 0.748 nan 8.190 nan 0.000 0.424 169 V N 4.879 124.736 119.914 -0.095 0.000 2.743 169 V HA 0.417 4.537 4.120 -0.000 0.000 0.301 169 V C 0.571 176.638 176.094 -0.044 0.000 1.057 169 V CA -1.009 61.249 62.300 -0.070 0.000 1.006 169 V CB 1.359 33.143 31.823 -0.066 0.000 1.024 169 V HN 0.947 nan 8.190 nan 0.000 0.473 170 K N 1.142 121.516 120.400 -0.044 0.000 3.311 170 K HA -0.157 4.163 4.320 -0.000 0.000 0.270 170 K C -2.156 174.424 176.600 -0.034 0.000 0.927 170 K CA 0.108 56.358 56.287 -0.063 0.000 0.706 170 K CB -1.345 31.104 32.500 -0.086 0.000 1.418 170 K HN 0.599 nan 8.250 nan 0.000 0.459 171 P HA 0.003 nan 4.420 nan 0.000 0.272 171 P C 0.160 177.563 177.300 0.172 0.000 1.223 171 P CA 0.092 63.241 63.100 0.082 0.000 0.784 171 P CB 1.306 33.074 31.700 0.114 0.000 0.923 172 A N 2.159 125.113 122.820 0.223 0.000 2.267 172 A HA 0.021 4.341 4.320 -0.000 0.000 0.213 172 A C 1.845 179.571 177.584 0.238 0.000 1.192 172 A CA 0.293 52.584 52.037 0.423 0.000 0.851 172 A CB -1.134 18.012 19.000 0.243 0.000 0.881 172 A HN 0.576 nan 8.150 nan 0.000 0.494 173 N N 0.137 118.901 118.700 0.107 0.000 2.322 173 N HA -0.144 4.596 4.740 -0.000 0.000 0.189 173 N C 0.478 175.917 175.510 -0.120 0.000 1.012 173 N CA 0.943 53.958 53.050 -0.058 0.000 0.880 173 N CB -0.767 37.649 38.487 -0.119 0.000 0.967 173 N HN 0.674 nan 8.380 nan 0.000 0.439 174 F N -0.735 119.154 119.950 -0.101 0.000 2.395 174 F HA -0.103 4.424 4.527 -0.000 0.000 0.421 174 F C 1.140 176.882 175.800 -0.096 0.000 0.942 174 F CA -0.501 57.443 58.000 -0.094 0.000 1.107 174 F CB 0.092 39.056 39.000 -0.059 0.000 0.895 174 F HN -0.133 nan 8.300 nan 0.000 0.522 175 A N 5.067 127.819 122.820 -0.113 0.000 1.844 175 A HA 0.263 4.583 4.320 -0.000 0.000 0.212 175 A C 0.518 178.037 177.584 -0.109 0.000 1.221 175 A CA 0.752 52.694 52.037 -0.159 0.000 0.607 175 A CB -0.134 18.789 19.000 -0.127 0.000 0.878 175 A HN 0.632 nan 8.150 nan 0.000 0.451 176 L N 0.060 121.274 121.223 -0.014 0.000 2.386 176 L HA 0.311 4.651 4.340 -0.000 0.000 0.271 176 L C 0.760 177.686 176.870 0.093 0.000 0.993 176 L CA -0.386 54.465 54.840 0.018 0.000 0.819 176 L CB 1.359 43.418 42.059 -0.001 0.000 1.294 176 L HN 0.587 nan 8.230 nan 0.000 0.414 177 E N 1.468 121.731 120.200 0.105 0.000 2.485 177 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 177 E C -0.045 176.589 176.600 0.057 0.000 1.098 177 E CA 0.567 57.040 56.400 0.121 0.000 0.878 177 E CB 0.125 29.897 29.700 0.120 0.000 0.939 177 E HN 0.678 nan 8.360 nan 0.000 0.503 178 D N -0.603 119.822 120.400 0.041 0.000 2.454 178 D HA 0.042 4.682 4.640 -0.000 0.000 0.214 178 D C 1.696 178.008 176.300 0.019 0.000 1.088 178 D CA 0.575 54.588 54.000 0.022 0.000 0.855 178 D CB -0.675 40.133 40.800 0.013 0.000 1.025 178 D HN 0.195 nan 8.370 nan 0.000 0.502 179 R N 0.944 121.459 120.500 0.025 0.000 2.391 179 R HA 0.358 4.698 4.340 -0.000 0.000 0.249 179 R C 1.038 177.354 176.300 0.027 0.000 0.957 179 R CA -0.009 56.104 56.100 0.021 0.000 1.093 179 R CB -1.204 29.106 30.300 0.016 0.000 1.156 179 R HN 0.282 nan 8.270 nan 0.000 0.526 180 L N 0.396 121.635 121.223 0.027 0.000 3.094 180 L HA 0.239 4.578 4.340 -0.000 0.000 0.254 180 L C 0.873 177.737 176.870 -0.010 0.000 1.298 180 L CA 0.331 55.175 54.840 0.008 0.000 1.050 180 L CB 0.538 42.605 42.059 0.014 0.000 1.420 180 L HN 0.386 nan 8.230 nan 0.000 0.548 181 E N 1.112 121.311 120.200 -0.001 0.000 2.005 181 E HA -0.103 4.247 4.350 -0.000 0.000 0.198 181 E C 0.182 176.775 176.600 -0.011 0.000 1.010 181 E CA 1.039 57.436 56.400 -0.005 0.000 0.825 181 E CB 0.258 29.961 29.700 0.004 0.000 0.769 181 E HN 0.309 nan 8.360 nan 0.000 0.456 182 S N -1.879 113.818 115.700 -0.004 0.000 2.556 182 S HA 0.411 4.881 4.470 -0.000 0.000 0.280 182 S C -1.926 172.679 174.600 0.008 0.000 1.141 182 S CA -0.789 57.406 58.200 -0.008 0.000 0.883 182 S CB 0.788 63.986 63.200 -0.003 0.000 1.103 182 S HN 0.208 nan 8.310 nan 0.000 0.453 183 K N 4.031 124.438 120.400 0.012 0.000 2.378 183 K HA 0.760 5.080 4.320 -0.000 0.000 0.252 183 K C -1.649 174.983 176.600 0.055 0.000 0.931 183 K CA -0.729 55.584 56.287 0.044 0.000 0.794 183 K CB 1.059 33.591 32.500 0.053 0.000 1.181 183 K HN 0.574 nan 8.250 nan 0.000 0.425 184 L N 2.438 123.710 121.223 0.082 0.000 2.334 184 L HA 0.425 4.765 4.340 -0.000 0.000 0.273 184 L C -0.969 175.980 176.870 0.131 0.000 1.013 184 L CA -0.995 53.877 54.840 0.052 0.000 0.816 184 L CB 1.903 43.993 42.059 0.052 0.000 1.278 184 L HN 0.768 nan 8.230 nan 0.000 0.431 185 D N 1.310 121.739 120.400 0.049 0.000 2.454 185 D HA 0.225 4.865 4.640 -0.000 0.000 0.247 185 D C -1.181 175.060 176.300 -0.098 0.000 1.129 185 D CA -0.290 53.768 54.000 0.096 0.000 0.877 185 D CB 0.545 41.501 40.800 0.260 0.000 1.082 185 D HN 0.122 nan 8.370 nan 0.000 0.537 186 Y N 1.963 122.183 120.300 -0.134 0.000 2.359 186 Y HA 0.273 4.823 4.550 -0.000 0.000 0.334 186 Y C 0.715 176.527 175.900 -0.147 0.000 1.058 186 Y CA 0.140 58.132 58.100 -0.180 0.000 1.244 186 Y CB 1.042 39.429 38.460 -0.122 0.000 1.187 186 Y HN 0.200 nan 8.280 nan 0.000 0.510 187 Q N 3.782 123.531 119.800 -0.084 0.000 2.333 187 Q HA 0.367 4.707 4.340 -0.000 0.000 0.268 187 Q C -1.515 174.497 176.000 0.020 0.000 1.007 187 Q CA -1.096 54.614 55.803 -0.155 0.000 0.810 187 Q CB 2.239 30.869 28.738 -0.180 0.000 1.264 187 Q HN 0.462 nan 8.270 nan 0.000 0.452 188 L N 3.584 124.794 121.223 -0.021 0.000 2.277 188 L HA 0.350 4.690 4.340 -0.000 0.000 0.284 188 L C -0.636 176.116 176.870 -0.197 0.000 1.028 188 L CA -0.055 54.780 54.840 -0.008 0.000 0.835 188 L CB 0.907 42.883 42.059 -0.138 0.000 1.215 188 L HN 0.479 nan 8.230 nan 0.000 0.425 189 R N 6.585 127.016 120.500 -0.116 0.000 2.254 189 R HA 0.646 4.986 4.340 -0.000 0.000 0.318 189 R C -0.934 175.295 176.300 -0.118 0.000 1.031 189 R CA -0.440 55.586 56.100 -0.122 0.000 0.905 189 R CB 0.568 30.834 30.300 -0.057 0.000 1.050 189 R HN 0.810 nan 8.270 nan 0.000 0.456 190 I N 0.341 120.835 120.570 -0.126 0.000 2.934 190 I HA 0.619 4.789 4.170 -0.000 0.000 0.306 190 I C -0.957 175.251 176.117 0.151 0.000 1.110 190 I CA -0.885 60.390 61.300 -0.041 0.000 1.019 190 I CB 2.575 40.430 38.000 -0.241 0.000 1.227 190 I HN 0.648 nan 8.210 nan 0.000 0.434 191 S N 2.656 118.519 115.700 0.271 0.000 2.564 191 S HA 0.579 5.049 4.470 -0.000 0.000 0.274 191 S C -0.595 174.110 174.600 0.175 0.000 1.124 191 S CA -1.065 57.298 58.200 0.271 0.000 0.869 191 S CB 1.881 65.145 63.200 0.107 0.000 1.105 191 S HN 0.806 nan 8.310 nan 0.000 0.472 192 R N 1.339 121.729 120.500 -0.182 0.000 2.538 192 R HA 0.107 4.447 4.340 -0.000 0.000 0.282 192 R C 0.648 176.769 176.300 -0.298 0.000 1.009 192 R CA 0.248 55.976 56.100 -0.620 0.000 1.063 192 R CB 0.258 30.179 30.300 -0.631 0.000 0.945 192 R HN 0.673 nan 8.270 nan 0.000 0.414 193 Q N 0.000 119.620 119.800 -0.301 0.000 2.315 193 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 193 Q CA 0.000 55.708 55.803 -0.158 0.000 1.022 193 Q CB 0.000 28.660 28.738 -0.129 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481