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 1l7v_1_C DATA FIRST_RESID 2 DATA SEQUENCE SIVXQLQDVA ESTRLGPLSG EVRAGEILHL VGPNGAGKST LLARXAGXTS DATA SEQUENCE GKGSIQFAGQ PLEAWSATKL ALHRAYLSQQ QTPPFATPVW HYLTLHQHDK DATA SEQUENCE TRTELLNDVA GALALDDKLG RSTNQLSGGE WQRVRLAAVV LQITPQANPA DATA SEQUENCE GQLLLLDEPX NSLDVAQQSA LDKILSALCQ QGLAIVXSSH DLNHTLRHAH DATA SEQUENCE RAWLLKGGKX LASGRREEVL TPPNLAQAYG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.054 0.000 1.055 2 S CA 0.000 58.224 58.200 0.039 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 I N 3.228 123.833 120.570 0.058 0.000 2.662 3 I HA 0.484 4.654 4.170 -0.000 0.000 0.285 3 I C 0.282 176.449 176.117 0.083 0.000 1.161 3 I CA -0.567 60.781 61.300 0.080 0.000 1.415 3 I CB 0.533 38.581 38.000 0.081 0.000 1.385 3 I HN 0.037 nan 8.210 nan 0.000 0.552 7 L N 2.679 123.960 121.223 0.097 0.000 2.287 7 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 7 L C -0.484 176.383 176.870 -0.004 0.000 1.022 7 L CA -0.472 54.399 54.840 0.052 0.000 0.814 7 L CB 1.444 43.535 42.059 0.054 0.000 1.217 7 L HN 0.546 nan 8.230 nan 0.000 0.420 8 Q N 3.400 123.201 119.800 0.003 0.000 2.381 8 Q HA 0.208 4.548 4.340 -0.000 0.000 0.263 8 Q C -1.021 174.969 176.000 -0.018 0.000 1.030 8 Q CA -0.748 55.048 55.803 -0.011 0.000 0.772 8 Q CB 1.613 30.354 28.738 0.006 0.000 1.232 8 Q HN 0.473 nan 8.270 nan 0.000 0.476 9 D N 1.165 121.542 120.400 -0.037 0.000 2.740 9 D HA -0.152 4.488 4.640 -0.000 0.000 0.231 9 D C -0.630 175.656 176.300 -0.024 0.000 1.194 9 D CA 0.611 54.590 54.000 -0.035 0.000 0.673 9 D CB -0.902 39.883 40.800 -0.025 0.000 0.995 9 D HN 0.202 nan 8.370 nan 0.000 0.411 10 V N -0.133 119.766 119.914 -0.026 0.000 2.607 10 V HA 0.727 4.847 4.120 -0.000 0.000 0.289 10 V C 0.765 176.851 176.094 -0.012 0.000 1.053 10 V CA 0.224 62.517 62.300 -0.011 0.000 0.996 10 V CB 1.701 33.525 31.823 0.002 0.000 0.995 10 V HN 0.616 nan 8.190 nan 0.000 0.476 11 A N 3.972 126.788 122.820 -0.006 0.000 2.581 11 A HA 0.555 4.875 4.320 -0.000 0.000 0.309 11 A C -0.920 176.662 177.584 -0.003 0.000 1.022 11 A CA -0.613 51.420 52.037 -0.006 0.000 0.833 11 A CB 0.824 19.817 19.000 -0.011 0.000 1.208 11 A HN 0.807 nan 8.150 nan 0.000 0.388 12 E N 2.115 122.314 120.200 -0.001 0.000 2.235 12 E HA 0.646 4.996 4.350 -0.000 0.000 0.252 12 E C 0.005 176.605 176.600 0.000 0.000 0.886 12 E CA 0.282 56.681 56.400 -0.001 0.000 0.767 12 E CB 0.940 30.639 29.700 -0.001 0.000 1.205 12 E HN 1.260 nan 8.360 nan 0.000 0.421 13 S N 1.628 117.328 115.700 -0.000 0.000 3.513 13 S HA -0.217 4.253 4.470 -0.000 0.000 0.636 13 S C 1.063 175.663 174.600 -0.001 0.000 2.452 13 S CA 0.565 58.765 58.200 0.000 0.000 2.644 13 S CB -0.941 62.260 63.200 0.002 0.000 0.331 13 S HN 0.724 nan 8.310 nan 0.000 1.787 14 T N 1.980 116.534 114.554 -0.000 0.000 2.942 14 T HA -0.029 4.321 4.350 -0.000 0.000 0.265 14 T C 2.000 176.700 174.700 -0.000 0.000 1.062 14 T CA 1.138 63.237 62.100 -0.001 0.000 1.139 14 T CB -0.177 68.690 68.868 -0.001 0.000 0.883 14 T HN 0.369 nan 8.240 nan 0.000 0.468 15 R N 0.812 121.314 120.500 0.002 0.000 2.113 15 R HA 0.038 4.378 4.340 -0.000 0.000 0.244 15 R C 0.992 177.295 176.300 0.005 0.000 1.142 15 R CA 0.820 56.923 56.100 0.005 0.000 0.953 15 R CB -0.901 29.404 30.300 0.008 0.000 0.860 15 R HN 0.351 nan 8.270 nan 0.000 0.438 16 L N 1.325 122.551 121.223 0.005 0.000 2.324 16 L HA 0.378 4.718 4.340 -0.000 0.000 0.274 16 L C 0.159 177.028 176.870 -0.001 0.000 1.012 16 L CA -0.534 54.309 54.840 0.006 0.000 0.859 16 L CB 1.325 43.391 42.059 0.011 0.000 1.224 16 L HN 0.150 nan 8.230 nan 0.000 0.429 17 G N 4.405 113.201 108.800 -0.006 0.000 2.621 17 G HA2 0.290 4.250 3.960 -0.000 0.000 0.271 17 G HA3 0.290 4.250 3.960 -0.000 0.000 0.271 17 G C -2.679 172.209 174.900 -0.020 0.000 1.236 17 G CA -1.144 43.948 45.100 -0.013 0.000 0.958 17 G HN 0.423 nan 8.290 nan 0.000 0.512 18 P HA 0.175 nan 4.420 nan 0.000 0.262 18 P C -0.511 176.757 177.300 -0.054 0.000 1.199 18 P CA 0.416 63.495 63.100 -0.034 0.000 0.763 18 P CB 0.447 32.128 31.700 -0.032 0.000 0.790 19 L N 2.855 124.039 121.223 -0.066 0.000 2.455 19 L HA 0.610 4.950 4.340 -0.000 0.000 0.264 19 L C -0.961 175.818 176.870 -0.151 0.000 0.968 19 L CA -0.250 54.521 54.840 -0.116 0.000 0.827 19 L CB 1.923 43.923 42.059 -0.098 0.000 1.317 19 L HN 0.226 nan 8.230 nan 0.000 0.407 20 S N 1.831 117.391 115.700 -0.233 0.000 2.549 20 S HA 0.998 5.468 4.470 -0.000 0.000 0.280 20 S C -0.492 173.859 174.600 -0.416 0.000 1.109 20 S CA -0.235 57.824 58.200 -0.235 0.000 0.905 20 S CB 2.022 65.138 63.200 -0.140 0.000 1.081 20 S HN 1.045 nan 8.310 nan 0.000 0.477 21 G N 0.940 109.529 108.800 -0.351 0.000 2.441 21 G HA2 0.574 4.534 3.960 -0.000 0.000 0.294 21 G HA3 0.574 4.534 3.960 -0.000 0.000 0.294 21 G C -2.376 172.550 174.900 0.044 0.000 1.393 21 G CA -0.798 44.071 45.100 -0.385 0.000 0.796 21 G HN 0.570 nan 8.290 nan 0.000 0.494 22 E N -0.964 119.396 120.200 0.267 0.000 2.238 22 E HA 0.562 4.912 4.350 -0.000 0.000 0.267 22 E C -1.144 175.696 176.600 0.400 0.000 0.887 22 E CA -0.929 55.648 56.400 0.295 0.000 0.769 22 E CB 3.165 32.972 29.700 0.178 0.000 1.187 22 E HN 0.224 nan 8.360 nan 0.000 0.416 23 V N 2.858 122.933 119.914 0.268 0.000 2.293 23 V HA 0.276 4.396 4.120 -0.000 0.000 0.275 23 V C -0.081 176.096 176.094 0.138 0.000 1.021 23 V CA -0.609 61.794 62.300 0.172 0.000 0.815 23 V CB 0.809 32.711 31.823 0.130 0.000 1.025 23 V HN 0.538 nan 8.190 nan 0.000 0.448 24 R N 3.927 124.497 120.500 0.117 0.000 2.265 24 R HA 0.673 5.013 4.340 -0.000 0.000 0.314 24 R C 0.541 176.894 176.300 0.088 0.000 1.053 24 R CA -0.175 55.983 56.100 0.097 0.000 0.931 24 R CB 1.105 31.456 30.300 0.086 0.000 1.024 24 R HN 0.784 nan 8.270 nan 0.000 0.457 25 A N 2.763 125.635 122.820 0.086 0.000 2.504 25 A HA 0.288 4.608 4.320 -0.000 0.000 0.242 25 A C 1.242 178.873 177.584 0.079 0.000 1.100 25 A CA 0.536 52.623 52.037 0.083 0.000 0.786 25 A CB -0.474 18.571 19.000 0.075 0.000 1.050 25 A HN 1.174 nan 8.150 nan 0.000 0.512 26 G N -0.735 108.113 108.800 0.080 0.000 2.212 26 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.267 26 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.267 26 G C 0.075 175.062 174.900 0.145 0.000 1.002 26 G CA 1.153 46.307 45.100 0.090 0.000 0.729 26 G HN 0.942 nan 8.290 nan 0.000 0.517 27 E N -1.259 119.032 120.200 0.152 0.000 2.336 27 E HA 0.650 5.000 4.350 -0.000 0.000 0.267 27 E C -0.342 176.319 176.600 0.102 0.000 0.906 27 E CA -1.060 55.506 56.400 0.277 0.000 0.781 27 E CB 1.612 31.440 29.700 0.213 0.000 1.261 27 E HN 0.171 nan 8.360 nan 0.000 0.436 28 I N 3.164 123.721 120.570 -0.022 0.000 2.354 28 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 28 I C -0.620 175.430 176.117 -0.111 0.000 1.007 28 I CA -0.437 60.777 61.300 -0.144 0.000 1.167 28 I CB 0.916 38.719 38.000 -0.329 0.000 1.320 28 I HN 0.260 nan 8.210 nan 0.000 0.458 29 L N 7.101 128.278 121.223 -0.076 0.000 2.295 29 L HA 0.488 4.828 4.340 -0.000 0.000 0.285 29 L C -0.746 176.121 176.870 -0.006 0.000 1.035 29 L CA -0.421 54.333 54.840 -0.143 0.000 0.806 29 L CB 0.982 42.835 42.059 -0.342 0.000 1.214 29 L HN 0.597 nan 8.230 nan 0.000 0.426 30 H N 5.871 124.843 119.070 -0.163 0.000 2.511 30 H HA 0.333 4.889 4.556 -0.000 0.000 0.328 30 H C -0.679 174.598 175.328 -0.085 0.000 1.044 30 H CA -0.969 55.027 56.048 -0.086 0.000 1.212 30 H CB 1.754 31.516 29.762 -0.000 0.000 1.428 30 H HN 0.458 nan 8.280 nan 0.000 0.483 31 L N 5.153 126.383 121.223 0.013 0.000 2.342 31 L HA 0.182 4.522 4.340 -0.000 0.000 0.285 31 L C -0.273 176.649 176.870 0.087 0.000 1.095 31 L CA -0.461 54.406 54.840 0.045 0.000 0.843 31 L CB 0.313 42.386 42.059 0.024 0.000 1.201 31 L HN 0.284 nan 8.230 nan 0.000 0.445 32 V N 2.704 122.696 119.914 0.130 0.000 2.472 32 V HA 0.930 5.050 4.120 -0.000 0.000 0.290 32 V C 0.560 176.704 176.094 0.085 0.000 1.037 32 V CA -0.306 62.076 62.300 0.136 0.000 0.908 32 V CB 1.486 33.413 31.823 0.173 0.000 0.985 32 V HN 0.969 nan 8.190 nan 0.000 0.454 33 G N 4.874 113.711 108.800 0.061 0.000 2.328 33 G HA2 0.424 4.384 3.960 -0.000 0.000 0.299 33 G HA3 0.424 4.384 3.960 -0.000 0.000 0.299 33 G C -3.520 171.328 174.900 -0.087 0.000 1.435 33 G CA -0.754 44.274 45.100 -0.120 0.000 0.865 33 G HN 0.523 nan 8.290 nan 0.000 0.601 34 P HA 0.246 nan 4.420 nan 0.000 0.286 34 P C -0.358 176.950 177.300 0.014 0.000 1.293 34 P CA -0.733 62.347 63.100 -0.033 0.000 0.770 34 P CB 0.473 32.110 31.700 -0.105 0.000 1.206 35 N N 0.142 118.867 118.700 0.041 0.000 2.470 35 N HA 0.296 5.036 4.740 -0.000 0.000 0.268 35 N C 1.235 176.754 175.510 0.016 0.000 1.136 35 N CA 1.126 54.195 53.050 0.033 0.000 0.961 35 N CB 0.438 38.949 38.487 0.039 0.000 1.067 35 N HN 0.756 nan 8.380 nan 0.000 0.468 36 G N 1.287 110.095 108.800 0.014 0.000 2.232 36 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.226 36 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.226 36 G C 0.790 175.692 174.900 0.003 0.000 0.996 36 G CA 0.199 45.304 45.100 0.009 0.000 0.626 36 G HN 0.731 nan 8.290 nan 0.000 0.509 37 A N 0.595 123.412 122.820 -0.005 0.000 2.292 37 A HA 0.462 4.782 4.320 -0.000 0.000 0.205 37 A C 2.797 180.387 177.584 0.010 0.000 1.243 37 A CA 2.084 54.115 52.037 -0.011 0.000 0.783 37 A CB -1.066 17.913 19.000 -0.035 0.000 0.760 37 A HN 2.590 nan 8.150 nan 0.000 0.498 38 G N -0.668 108.142 108.800 0.017 0.000 2.284 38 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.247 38 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.247 38 G C 1.156 176.081 174.900 0.042 0.000 1.012 38 G CA 0.906 46.022 45.100 0.028 0.000 0.618 38 G HN 0.553 nan 8.290 nan 0.000 0.521 39 K N 0.535 120.964 120.400 0.047 0.000 2.066 39 K HA -0.249 4.071 4.320 -0.000 0.000 0.221 39 K C 2.715 179.345 176.600 0.051 0.000 1.056 39 K CA 2.310 58.630 56.287 0.055 0.000 0.950 39 K CB -0.459 32.067 32.500 0.044 0.000 0.726 39 K HN 0.460 nan 8.250 nan 0.000 0.456 40 S N 0.041 115.768 115.700 0.045 0.000 2.355 40 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 40 S C 2.058 176.691 174.600 0.055 0.000 1.031 40 S CA 1.769 60.002 58.200 0.056 0.000 0.993 40 S CB -0.389 62.840 63.200 0.049 0.000 0.859 40 S HN 0.368 nan 8.310 nan 0.000 0.453 41 T N 3.074 117.651 114.554 0.039 0.000 2.720 41 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 41 T C 1.703 176.412 174.700 0.015 0.000 1.037 41 T CA 0.999 63.113 62.100 0.023 0.000 1.144 41 T CB -0.486 68.394 68.868 0.020 0.000 0.864 41 T HN 0.214 nan 8.240 nan 0.000 0.444 42 L N 0.538 121.782 121.223 0.036 0.000 1.955 42 L HA -0.105 4.235 4.340 -0.000 0.000 0.213 42 L C 2.464 179.343 176.870 0.015 0.000 1.072 42 L CA 1.603 56.473 54.840 0.050 0.000 0.755 42 L CB -0.479 41.644 42.059 0.107 0.000 0.888 42 L HN 0.282 nan 8.230 nan 0.000 0.432 43 L N -0.159 121.079 121.223 0.025 0.000 2.064 43 L HA -0.309 4.031 4.340 -0.000 0.000 0.216 43 L C 2.814 179.604 176.870 -0.134 0.000 1.077 43 L CA 1.496 56.338 54.840 0.003 0.000 0.766 43 L CB -0.829 41.294 42.059 0.107 0.000 0.890 43 L HN 0.432 nan 8.230 nan 0.000 0.435 44 A N -0.773 121.971 122.820 -0.126 0.000 1.940 44 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 44 A C 1.647 179.050 177.584 -0.301 0.000 1.176 44 A CA 1.073 52.932 52.037 -0.297 0.000 0.631 44 A CB -0.318 18.619 19.000 -0.105 0.000 0.814 44 A HN 0.202 nan 8.150 nan 0.000 0.446 51 S N -0.325 115.359 115.700 -0.026 0.000 2.638 51 S HA 1.062 5.532 4.470 -0.000 0.000 0.302 51 S C 0.364 174.959 174.600 -0.009 0.000 1.096 51 S CA -0.083 58.108 58.200 -0.015 0.000 0.953 51 S CB 1.633 64.830 63.200 -0.005 0.000 1.107 51 S HN 1.687 nan 8.310 nan 0.000 0.503 52 G N 0.811 109.608 108.800 -0.004 0.000 2.344 52 G HA2 0.226 4.186 3.960 -0.000 0.000 0.282 52 G HA3 0.226 4.186 3.960 -0.000 0.000 0.282 52 G C -2.041 172.860 174.900 0.001 0.000 1.281 52 G CA -1.023 44.076 45.100 -0.001 0.000 0.877 52 G HN 0.538 nan 8.290 nan 0.000 0.494 53 K N 0.820 121.220 120.400 0.000 0.000 2.402 53 K HA 0.504 4.824 4.320 -0.000 0.000 0.285 53 K C 0.459 177.058 176.600 -0.001 0.000 1.054 53 K CA 1.037 57.325 56.287 0.000 0.000 1.001 53 K CB 0.555 33.054 32.500 -0.001 0.000 0.946 53 K HN 1.580 nan 8.250 nan 0.000 0.473 54 G N 0.668 109.469 108.800 0.002 0.000 2.361 54 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.331 54 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.331 54 G C -1.559 173.347 174.900 0.010 0.000 1.324 54 G CA -0.866 44.235 45.100 0.002 0.000 0.984 54 G HN 0.382 nan 8.290 nan 0.000 0.586 55 S N -0.839 114.870 115.700 0.014 0.000 2.672 55 S HA 0.722 5.192 4.470 -0.000 0.000 0.291 55 S C -1.041 173.582 174.600 0.039 0.000 1.145 55 S CA -0.575 57.641 58.200 0.027 0.000 1.013 55 S CB 0.729 63.945 63.200 0.027 0.000 1.017 55 S HN 0.870 nan 8.310 nan 0.000 0.487 56 I N 4.244 124.845 120.570 0.050 0.000 2.418 56 I HA 0.446 4.616 4.170 -0.000 0.000 0.287 56 I C -0.133 176.050 176.117 0.110 0.000 1.008 56 I CA -0.151 61.189 61.300 0.066 0.000 1.104 56 I CB 1.954 39.974 38.000 0.033 0.000 1.264 56 I HN 0.572 nan 8.210 nan 0.000 0.438 57 Q N 4.849 124.735 119.800 0.143 0.000 2.322 57 Q HA 0.496 4.836 4.340 -0.000 0.000 0.265 57 Q C -1.431 174.748 176.000 0.299 0.000 0.985 57 Q CA -0.722 55.207 55.803 0.209 0.000 0.849 57 Q CB 2.749 31.578 28.738 0.153 0.000 1.274 57 Q HN 0.496 nan 8.270 nan 0.000 0.449 58 F N 2.040 122.111 119.950 0.201 0.000 2.375 58 F HA 0.494 5.021 4.527 -0.000 0.000 0.361 58 F C 0.076 176.097 175.800 0.369 0.000 1.117 58 F CA -1.000 57.084 58.000 0.140 0.000 1.037 58 F CB 0.713 39.551 39.000 -0.269 0.000 1.192 58 F HN 0.788 nan 8.300 nan 0.000 0.452 59 A N 4.406 127.192 122.820 -0.057 0.000 2.362 59 A HA 0.186 4.506 4.320 -0.000 0.000 0.290 59 A C 1.472 179.041 177.584 -0.025 0.000 1.441 59 A CA 1.532 53.486 52.037 -0.139 0.000 0.743 59 A CB -1.905 16.849 19.000 -0.409 0.000 1.125 59 A HN 2.602 nan 8.150 nan 0.000 0.378 60 G N -0.813 108.007 108.800 0.032 0.000 4.257 60 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.270 60 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.270 60 G C 0.202 175.127 174.900 0.042 0.000 1.717 60 G CA 0.588 45.691 45.100 0.005 0.000 1.170 60 G HN 1.729 nan 8.290 nan 0.000 0.642 61 Q N 2.360 122.149 119.800 -0.019 0.000 2.428 61 Q HA 0.425 4.765 4.340 -0.000 0.000 0.276 61 Q C -2.464 173.687 176.000 0.251 0.000 1.059 61 Q CA -0.763 55.029 55.803 -0.018 0.000 0.923 61 Q CB 0.371 28.903 28.738 -0.344 0.000 1.283 61 Q HN 0.366 nan 8.270 nan 0.000 0.447 62 P HA 0.053 nan 4.420 nan 0.000 0.282 62 P C 0.284 177.859 177.300 0.459 0.000 1.249 62 P CA -0.330 62.938 63.100 0.281 0.000 0.806 62 P CB 0.725 32.517 31.700 0.152 0.000 0.984 63 L N 1.490 122.928 121.223 0.358 0.000 2.011 63 L HA -0.336 4.004 4.340 -0.000 0.000 0.225 63 L C 1.909 178.959 176.870 0.299 0.000 1.084 63 L CA 2.008 56.998 54.840 0.249 0.000 0.791 63 L CB -0.744 41.324 42.059 0.014 0.000 0.898 63 L HN 0.460 nan 8.230 nan 0.000 0.440 64 E N -0.162 120.146 120.200 0.180 0.000 2.233 64 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 64 E C 1.955 178.645 176.600 0.150 0.000 1.004 64 E CA 1.423 57.901 56.400 0.130 0.000 0.819 64 E CB -0.393 29.358 29.700 0.085 0.000 0.738 64 E HN 0.585 nan 8.360 nan 0.000 0.478 65 A N -0.108 122.827 122.820 0.192 0.000 2.021 65 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 65 A C 0.247 177.900 177.584 0.115 0.000 1.163 65 A CA -0.046 52.054 52.037 0.105 0.000 0.676 65 A CB -0.389 18.628 19.000 0.028 0.000 0.818 65 A HN 0.206 nan 8.150 nan 0.000 0.453 66 W N 1.468 122.790 121.300 0.037 0.000 2.170 66 W HA 0.346 5.006 4.660 -0.000 0.000 0.342 66 W C 0.996 177.540 176.519 0.041 0.000 1.294 66 W CA 0.647 58.020 57.345 0.048 0.000 1.246 66 W CB 0.444 29.959 29.460 0.092 0.000 1.156 66 W HN 0.269 nan 8.180 nan 0.000 0.572 67 S N 1.601 117.472 115.700 0.284 0.000 2.541 67 S HA 0.630 5.100 4.470 -0.000 0.000 0.283 67 S C 0.880 175.610 174.600 0.217 0.000 1.196 67 S CA -0.400 57.910 58.200 0.183 0.000 1.062 67 S CB 1.695 64.962 63.200 0.112 0.000 1.009 67 S HN 0.709 nan 8.310 nan 0.000 0.502 68 A N 3.457 126.364 122.820 0.145 0.000 1.869 68 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 68 A C 2.278 179.945 177.584 0.139 0.000 1.203 68 A CA 2.667 54.777 52.037 0.122 0.000 0.638 68 A CB -2.232 16.816 19.000 0.080 0.000 0.831 68 A HN 0.950 nan 8.150 nan 0.000 0.450 69 T N 0.154 114.779 114.554 0.118 0.000 2.592 69 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 69 T C 1.898 176.680 174.700 0.137 0.000 1.060 69 T CA 2.162 64.326 62.100 0.106 0.000 1.167 69 T CB -0.390 68.524 68.868 0.077 0.000 0.863 69 T HN 0.636 nan 8.240 nan 0.000 0.431 70 K N 0.420 120.944 120.400 0.207 0.000 2.057 70 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 70 K C 2.248 179.166 176.600 0.529 0.000 1.049 70 K CA 0.849 57.336 56.287 0.334 0.000 0.931 70 K CB -0.460 32.249 32.500 0.349 0.000 0.714 70 K HN 0.100 nan 8.250 nan 0.000 0.440 71 L N 1.508 123.036 121.223 0.508 0.000 2.043 71 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 71 L C 2.180 179.161 176.870 0.184 0.000 1.075 71 L CA 1.884 56.911 54.840 0.311 0.000 0.752 71 L CB -0.731 41.408 42.059 0.134 0.000 0.891 71 L HN 0.181 nan 8.230 nan 0.000 0.432 72 A N -1.443 121.472 122.820 0.158 0.000 2.172 72 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 72 A C 2.140 179.803 177.584 0.131 0.000 1.154 72 A CA 1.477 53.602 52.037 0.147 0.000 0.701 72 A CB -0.639 18.465 19.000 0.173 0.000 0.789 72 A HN 0.531 nan 8.150 nan 0.000 0.465 73 L N -2.197 119.026 121.223 0.000 0.000 2.416 73 L HA 0.080 4.420 4.340 -0.000 0.000 0.216 73 L C 1.994 178.746 176.870 -0.198 0.000 1.098 73 L CA 0.404 55.089 54.840 -0.258 0.000 0.840 73 L CB -0.262 41.556 42.059 -0.401 0.000 0.981 73 L HN 0.442 nan 8.230 nan 0.000 0.462 74 H N -0.233 118.939 119.070 0.169 0.000 2.595 74 H HA 0.235 4.791 4.556 -0.000 0.000 0.265 74 H C 0.399 175.871 175.328 0.239 0.000 0.953 74 H CA 0.143 56.334 56.048 0.238 0.000 1.197 74 H CB 0.799 30.771 29.762 0.350 0.000 1.438 74 H HN 0.103 nan 8.280 nan 0.000 0.531 75 R N 1.067 121.678 120.500 0.186 0.000 2.680 75 R HA 0.608 4.948 4.340 -0.000 0.000 0.269 75 R C -1.980 174.333 176.300 0.022 0.000 1.026 75 R CA -0.682 55.438 56.100 0.034 0.000 0.889 75 R CB 1.194 31.341 30.300 -0.256 0.000 1.241 75 R HN -0.011 nan 8.270 nan 0.000 0.463 76 A N 2.941 125.770 122.820 0.015 0.000 2.365 76 A HA 0.669 4.989 4.320 -0.000 0.000 0.318 76 A C -1.934 175.686 177.584 0.061 0.000 1.091 76 A CA -0.748 51.308 52.037 0.032 0.000 0.763 76 A CB 1.260 20.261 19.000 0.001 0.000 1.248 76 A HN 0.729 nan 8.150 nan 0.000 0.442 77 Y N 1.549 121.800 120.300 -0.082 0.000 2.446 77 Y HA 0.659 5.209 4.550 -0.000 0.000 0.345 77 Y C -1.408 174.441 175.900 -0.086 0.000 0.984 77 Y CA -1.163 56.883 58.100 -0.090 0.000 1.058 77 Y CB 1.754 40.163 38.460 -0.084 0.000 1.220 77 Y HN 0.631 nan 8.280 nan 0.000 0.455 78 L N 6.518 127.286 121.223 -0.759 0.000 2.388 78 L HA 0.422 4.762 4.340 -0.000 0.000 0.267 78 L C -0.511 175.786 176.870 -0.956 0.000 0.995 78 L CA -0.379 54.036 54.840 -0.708 0.000 0.864 78 L CB 1.217 43.042 42.059 -0.390 0.000 1.216 78 L HN 0.741 nan 8.230 nan 0.000 0.430 79 S N 2.178 117.323 115.700 -0.926 0.000 2.580 79 S HA 0.036 4.506 4.470 -0.000 0.000 0.266 79 S C 0.950 175.385 174.600 -0.274 0.000 1.354 79 S CA -0.071 57.812 58.200 -0.528 0.000 1.008 79 S CB 0.637 63.708 63.200 -0.216 0.000 0.898 79 S HN 0.784 nan 8.310 nan 0.000 0.555 80 Q N -0.008 119.711 119.800 -0.135 0.000 2.135 80 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 80 Q C 0.408 176.356 176.000 -0.087 0.000 0.981 80 Q CA 1.349 57.095 55.803 -0.095 0.000 0.856 80 Q CB 0.096 28.812 28.738 -0.037 0.000 0.902 80 Q HN 0.747 nan 8.270 nan 0.000 0.425 81 Q N -0.319 119.446 119.800 -0.058 0.000 2.438 81 Q HA 0.227 4.567 4.340 -0.000 0.000 0.272 81 Q C -2.049 173.968 176.000 0.029 0.000 0.994 81 Q CA -0.295 55.499 55.803 -0.015 0.000 0.887 81 Q CB 1.869 30.614 28.738 0.012 0.000 1.432 81 Q HN 0.243 nan 8.270 nan 0.000 0.392 82 Q N 1.406 121.266 119.800 0.099 0.000 2.289 82 Q HA 0.429 4.769 4.340 -0.000 0.000 0.270 82 Q C -1.240 174.935 176.000 0.293 0.000 1.038 82 Q CA -0.444 55.458 55.803 0.165 0.000 0.812 82 Q CB 2.198 31.028 28.738 0.154 0.000 1.300 82 Q HN 0.690 nan 8.270 nan 0.000 0.427 83 T N 5.723 120.383 114.554 0.175 0.000 2.784 83 T HA 0.152 4.502 4.350 -0.000 0.000 0.291 83 T C -2.232 172.487 174.700 0.031 0.000 0.942 83 T CA -0.629 61.527 62.100 0.093 0.000 1.161 83 T CB 0.162 69.055 68.868 0.043 0.000 0.885 83 T HN 0.351 nan 8.240 nan 0.000 0.534 84 P HA 0.084 nan 4.420 nan 0.000 0.262 84 P C -2.568 174.507 177.300 -0.374 0.000 1.182 84 P CA -1.194 61.445 63.100 -0.768 0.000 0.761 84 P CB -0.214 30.522 31.700 -1.607 0.000 0.795 85 P HA 0.020 nan 4.420 nan 0.000 0.266 85 P C 0.050 177.206 177.300 -0.240 0.000 1.215 85 P CA -0.065 62.925 63.100 -0.183 0.000 0.763 85 P CB -0.097 31.526 31.700 -0.129 0.000 0.806 86 F N 1.532 121.404 119.950 -0.131 0.000 2.563 86 F HA 0.402 4.929 4.527 -0.000 0.000 0.363 86 F C 0.723 176.469 175.800 -0.089 0.000 1.123 86 F CA -0.764 57.163 58.000 -0.121 0.000 1.307 86 F CB -0.488 38.459 39.000 -0.088 0.000 1.115 86 F HN 0.646 nan 8.300 nan 0.000 0.592 87 A N 2.437 125.250 122.820 -0.012 0.000 2.018 87 A HA 0.047 4.367 4.320 -0.000 0.000 0.263 87 A C 0.030 177.505 177.584 -0.181 0.000 1.361 87 A CA 0.992 52.990 52.037 -0.063 0.000 0.737 87 A CB -2.265 16.766 19.000 0.051 0.000 1.189 87 A HN 1.285 nan 8.150 nan 0.000 0.304 88 T N 3.689 118.153 114.554 -0.151 0.000 3.798 88 T HA 0.506 4.856 4.350 -0.000 0.000 0.339 88 T C -3.027 171.600 174.700 -0.122 0.000 0.967 88 T CA -0.275 61.743 62.100 -0.136 0.000 1.046 88 T CB 2.611 71.402 68.868 -0.129 0.000 1.092 88 T HN 0.452 nan 8.240 nan 0.000 0.465 89 P HA 0.159 nan 4.420 nan 0.000 0.271 89 P C 1.234 178.442 177.300 -0.154 0.000 1.226 89 P CA -0.145 62.873 63.100 -0.136 0.000 0.765 89 P CB 1.082 32.689 31.700 -0.154 0.000 0.835 90 V N 4.547 124.476 119.914 0.025 0.000 2.277 90 V HA -0.256 3.864 4.120 -0.000 0.000 0.255 90 V C 2.315 178.512 176.094 0.172 0.000 1.074 90 V CA 2.641 65.019 62.300 0.130 0.000 1.058 90 V CB -1.460 30.462 31.823 0.166 0.000 0.656 90 V HN 0.758 nan 8.190 nan 0.000 0.449 91 W N 0.277 121.671 121.300 0.158 0.000 2.374 91 W HA -0.237 4.423 4.660 -0.000 0.000 0.288 91 W C 2.222 178.855 176.519 0.191 0.000 1.218 91 W CA 1.556 58.988 57.345 0.144 0.000 1.245 91 W CB -1.131 28.388 29.460 0.098 0.000 1.126 91 W HN 0.434 nan 8.180 nan 0.000 0.545 92 H N -0.175 118.294 119.070 -1.002 0.000 2.363 92 H HA -0.152 4.404 4.556 -0.000 0.000 0.301 92 H C 2.126 177.279 175.328 -0.292 0.000 1.074 92 H CA 2.181 57.673 56.048 -0.926 0.000 1.354 92 H CB -1.271 27.817 29.762 -1.123 0.000 1.397 92 H HN 0.087 nan 8.280 nan 0.000 0.516 93 Y N 0.888 121.028 120.300 -0.267 0.000 2.069 93 Y HA -0.293 4.257 4.550 -0.000 0.000 0.278 93 Y C 2.312 178.221 175.900 0.015 0.000 1.175 93 Y CA 2.230 60.256 58.100 -0.122 0.000 1.134 93 Y CB -0.651 37.843 38.460 0.056 0.000 0.965 93 Y HN 0.213 nan 8.280 nan 0.000 0.498 94 L N -1.286 120.010 121.223 0.121 0.000 1.994 94 L HA -0.271 4.069 4.340 -0.000 0.000 0.208 94 L C 2.363 179.235 176.870 0.004 0.000 1.071 94 L CA 1.912 56.799 54.840 0.078 0.000 0.745 94 L CB -1.325 40.817 42.059 0.139 0.000 0.892 94 L HN 0.191 nan 8.230 nan 0.000 0.431 95 T N 0.817 115.385 114.554 0.023 0.000 2.597 95 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 95 T C 1.980 176.607 174.700 -0.122 0.000 1.053 95 T CA 1.644 63.755 62.100 0.018 0.000 1.165 95 T CB -0.532 68.423 68.868 0.145 0.000 0.863 95 T HN 0.197 nan 8.240 nan 0.000 0.427 96 L N 0.313 121.355 121.223 -0.302 0.000 2.211 96 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 96 L C 2.575 179.178 176.870 -0.445 0.000 1.092 96 L CA 1.393 55.979 54.840 -0.423 0.000 0.767 96 L CB -0.680 40.998 42.059 -0.635 0.000 0.894 96 L HN 0.471 nan 8.230 nan 0.000 0.437 97 H N -0.639 118.231 119.070 -0.333 0.000 2.535 97 H HA 0.089 4.645 4.556 -0.000 0.000 0.273 97 H C 0.676 175.772 175.328 -0.386 0.000 0.983 97 H CA 0.263 56.100 56.048 -0.351 0.000 1.238 97 H CB 0.179 29.730 29.762 -0.352 0.000 1.412 97 H HN 0.492 nan 8.280 nan 0.000 0.562 98 Q N 0.889 120.585 119.800 -0.174 0.000 2.304 98 Q HA 0.022 4.362 4.340 -0.000 0.000 0.260 98 Q C 0.517 176.405 176.000 -0.186 0.000 0.965 98 Q CA -0.217 55.484 55.803 -0.169 0.000 0.898 98 Q CB 0.975 29.684 28.738 -0.048 0.000 1.196 98 Q HN 0.427 nan 8.270 nan 0.000 0.402 99 H N 0.898 119.968 119.070 0.001 0.000 2.548 99 H HA -0.004 4.552 4.556 -0.000 0.000 0.268 99 H C -0.228 175.102 175.328 0.003 0.000 0.975 99 H CA 0.731 56.778 56.048 -0.003 0.000 1.195 99 H CB 0.474 30.233 29.762 -0.005 0.000 1.397 99 H HN 0.570 nan 8.280 nan 0.000 0.572 100 D N 0.472 120.929 120.400 0.095 0.000 2.378 100 D HA 0.105 4.745 4.640 -0.000 0.000 0.265 100 D C 0.852 177.180 176.300 0.046 0.000 1.229 100 D CA -0.430 53.610 54.000 0.066 0.000 0.914 100 D CB 0.538 41.374 40.800 0.061 0.000 1.140 100 D HN -0.268 nan 8.370 nan 0.000 0.516 101 K N 0.795 121.222 120.400 0.045 0.000 2.293 101 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 101 K C 1.507 178.138 176.600 0.052 0.000 1.045 101 K CA 0.967 57.285 56.287 0.051 0.000 0.933 101 K CB -0.644 31.893 32.500 0.062 0.000 0.736 101 K HN 0.422 nan 8.250 nan 0.000 0.463 102 T N 1.708 116.288 114.554 0.043 0.000 2.580 102 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 102 T C 1.075 175.795 174.700 0.033 0.000 1.063 102 T CA 1.100 63.221 62.100 0.036 0.000 1.170 102 T CB -0.190 68.696 68.868 0.030 0.000 0.863 102 T HN 0.267 nan 8.240 nan 0.000 0.418 103 R N 2.357 122.877 120.500 0.032 0.000 4.330 103 R HA 0.004 4.344 4.340 -0.000 0.000 0.161 103 R C 1.703 178.023 176.300 0.032 0.000 1.942 103 R CA 0.146 56.263 56.100 0.029 0.000 1.438 103 R CB -0.863 29.454 30.300 0.028 0.000 1.348 103 R HN 0.363 nan 8.270 nan 0.000 0.793 104 T N 0.105 114.679 114.554 0.033 0.000 2.746 104 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 104 T C 1.622 176.340 174.700 0.030 0.000 1.039 104 T CA 1.407 63.529 62.100 0.037 0.000 1.142 104 T CB 0.182 69.066 68.868 0.026 0.000 0.866 104 T HN 0.350 nan 8.240 nan 0.000 0.444 105 E N 0.691 120.903 120.200 0.020 0.000 2.077 105 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 105 E C 2.091 178.703 176.600 0.019 0.000 0.989 105 E CA 0.807 57.217 56.400 0.016 0.000 0.800 105 E CB -0.662 29.044 29.700 0.011 0.000 0.746 105 E HN 0.520 nan 8.360 nan 0.000 0.452 106 L N 0.114 121.349 121.223 0.020 0.000 2.079 106 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 106 L C 2.400 179.283 176.870 0.022 0.000 1.081 106 L CA 1.155 56.006 54.840 0.019 0.000 0.752 106 L CB -0.237 41.833 42.059 0.018 0.000 0.896 106 L HN 0.304 nan 8.230 nan 0.000 0.433 107 L N -0.212 121.031 121.223 0.033 0.000 1.989 107 L HA -0.306 4.034 4.340 -0.000 0.000 0.211 107 L C 2.336 179.233 176.870 0.045 0.000 1.071 107 L CA 1.787 56.654 54.840 0.046 0.000 0.749 107 L CB -0.523 41.580 42.059 0.074 0.000 0.890 107 L HN 0.392 nan 8.230 nan 0.000 0.431 108 N N 0.248 118.973 118.700 0.041 0.000 2.137 108 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 108 N C 1.369 176.894 175.510 0.025 0.000 1.017 108 N CA 1.823 54.893 53.050 0.034 0.000 0.859 108 N CB -0.371 38.130 38.487 0.022 0.000 1.002 108 N HN 0.529 nan 8.380 nan 0.000 0.428 109 D N 0.662 121.073 120.400 0.019 0.000 2.077 109 D HA -0.081 4.559 4.640 -0.000 0.000 0.196 109 D C 2.183 178.489 176.300 0.010 0.000 0.986 109 D CA 0.738 54.745 54.000 0.013 0.000 0.829 109 D CB -0.382 40.424 40.800 0.010 0.000 0.983 109 D HN 0.015 nan 8.370 nan 0.000 0.453 110 V N 1.970 121.890 119.914 0.009 0.000 2.287 110 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 110 V C 2.647 178.744 176.094 0.005 0.000 1.053 110 V CA 1.901 64.201 62.300 0.000 0.000 1.027 110 V CB -0.920 30.899 31.823 -0.007 0.000 0.646 110 V HN 0.176 nan 8.190 nan 0.000 0.447 111 A N 0.505 123.338 122.820 0.021 0.000 1.940 111 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 111 A C 2.399 179.997 177.584 0.023 0.000 1.176 111 A CA 2.111 54.167 52.037 0.032 0.000 0.631 111 A CB -1.221 17.814 19.000 0.058 0.000 0.814 111 A HN 0.541 nan 8.150 nan 0.000 0.446 112 G N -0.556 108.256 108.800 0.019 0.000 2.453 112 G HA2 0.008 3.968 3.960 -0.000 0.000 0.215 112 G HA3 0.008 3.968 3.960 -0.000 0.000 0.215 112 G C 1.821 176.725 174.900 0.006 0.000 1.201 112 G CA 1.555 46.663 45.100 0.014 0.000 0.784 112 G HN 0.889 nan 8.290 nan 0.000 0.545 113 A N 0.385 123.206 122.820 0.001 0.000 1.971 113 A HA -0.045 4.275 4.320 -0.000 0.000 0.222 113 A C 2.058 179.636 177.584 -0.011 0.000 1.182 113 A CA 1.417 53.451 52.037 -0.006 0.000 0.649 113 A CB -0.423 18.571 19.000 -0.010 0.000 0.818 113 A HN 0.380 nan 8.150 nan 0.000 0.458 114 L N -1.122 120.094 121.223 -0.013 0.000 2.912 114 L HA 0.387 4.727 4.340 -0.000 0.000 0.240 114 L C 0.960 177.825 176.870 -0.008 0.000 1.262 114 L CA 0.036 54.864 54.840 -0.020 0.000 1.058 114 L CB -0.333 41.706 42.059 -0.033 0.000 1.383 114 L HN 0.514 nan 8.230 nan 0.000 0.512 115 A N 0.849 123.669 122.820 -0.000 0.000 2.362 115 A HA -0.197 4.123 4.320 -0.000 0.000 0.290 115 A C 0.619 178.213 177.584 0.016 0.000 1.441 115 A CA 0.969 53.010 52.037 0.007 0.000 0.743 115 A CB -1.688 17.314 19.000 0.003 0.000 1.125 115 A HN 0.555 nan 8.150 nan 0.000 0.378 116 L N -1.031 120.207 121.223 0.025 0.000 3.386 116 L HA 0.141 4.481 4.340 -0.000 0.000 0.307 116 L C 1.494 178.395 176.870 0.052 0.000 1.235 116 L CA 0.383 55.248 54.840 0.042 0.000 1.056 116 L CB 0.278 42.367 42.059 0.050 0.000 1.453 116 L HN 0.599 nan 8.230 nan 0.000 0.615 117 D N 0.202 120.626 120.400 0.040 0.000 2.178 117 D HA -0.254 4.386 4.640 -0.000 0.000 0.201 117 D C 1.397 177.722 176.300 0.041 0.000 0.980 117 D CA 1.625 55.649 54.000 0.040 0.000 0.842 117 D CB -0.218 40.598 40.800 0.026 0.000 0.948 117 D HN 0.444 nan 8.370 nan 0.000 0.472 118 D N -0.191 120.231 120.400 0.036 0.000 2.349 118 D HA -0.073 4.567 4.640 -0.000 0.000 0.215 118 D C 1.291 177.619 176.300 0.047 0.000 1.016 118 D CA 0.263 54.283 54.000 0.035 0.000 0.870 118 D CB 0.040 40.855 40.800 0.025 0.000 0.917 118 D HN 0.041 nan 8.370 nan 0.000 0.524 119 K N 0.440 120.876 120.400 0.059 0.000 2.356 119 K HA 0.212 4.532 4.320 -0.000 0.000 0.195 119 K C 1.270 177.935 176.600 0.108 0.000 1.037 119 K CA -0.197 56.133 56.287 0.073 0.000 1.014 119 K CB 0.559 33.100 32.500 0.068 0.000 0.815 119 K HN 0.259 nan 8.250 nan 0.000 0.507 120 L N 0.184 121.484 121.223 0.128 0.000 2.483 120 L HA -0.051 4.289 4.340 -0.000 0.000 0.277 120 L C 1.607 178.620 176.870 0.239 0.000 1.248 120 L CA 1.041 56.006 54.840 0.208 0.000 0.825 120 L CB -0.246 41.929 42.059 0.193 0.000 1.096 120 L HN 0.510 nan 8.230 nan 0.000 0.512 121 G N 0.554 109.626 108.800 0.454 0.000 2.270 121 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.268 121 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.268 121 G C 0.513 175.562 174.900 0.248 0.000 0.982 121 G CA 0.631 46.001 45.100 0.450 0.000 0.628 121 G HN 0.649 nan 8.290 nan 0.000 0.544 122 R N 1.244 121.843 120.500 0.165 0.000 2.368 122 R HA 0.512 4.852 4.340 -0.000 0.000 0.302 122 R C 0.941 177.270 176.300 0.049 0.000 1.002 122 R CA 0.231 56.383 56.100 0.088 0.000 0.929 122 R CB 0.603 30.939 30.300 0.061 0.000 1.073 122 R HN 0.432 nan 8.270 nan 0.000 0.464 123 S N 2.308 118.015 115.700 0.012 0.000 2.525 123 S HA -0.061 4.409 4.470 -0.000 0.000 0.285 123 S C 1.501 176.038 174.600 -0.105 0.000 1.283 123 S CA -0.002 58.171 58.200 -0.045 0.000 1.072 123 S CB 1.241 64.415 63.200 -0.042 0.000 0.867 123 S HN 0.805 nan 8.310 nan 0.000 0.492 124 T N 0.449 114.895 114.554 -0.180 0.000 2.737 124 T HA -0.297 4.053 4.350 -0.000 0.000 0.269 124 T C 1.364 175.794 174.700 -0.450 0.000 1.040 124 T CA 1.817 63.704 62.100 -0.355 0.000 1.142 124 T CB -1.001 67.512 68.868 -0.592 0.000 0.861 124 T HN 0.794 nan 8.240 nan 0.000 0.456 125 N N 0.698 119.196 118.700 -0.337 0.000 2.609 125 N HA -0.072 4.668 4.740 -0.000 0.000 0.190 125 N C 1.524 176.921 175.510 -0.187 0.000 1.157 125 N CA 0.202 53.086 53.050 -0.276 0.000 0.918 125 N CB -0.061 38.346 38.487 -0.134 0.000 0.978 125 N HN 0.570 nan 8.380 nan 0.000 0.448 126 Q N 0.524 120.231 119.800 -0.154 0.000 2.141 126 Q HA 0.252 4.592 4.340 -0.000 0.000 0.248 126 Q C -0.868 175.090 176.000 -0.070 0.000 0.834 126 Q CA -0.288 55.461 55.803 -0.090 0.000 1.096 126 Q CB 0.494 29.201 28.738 -0.051 0.000 1.189 126 Q HN 0.301 nan 8.270 nan 0.000 0.471 127 L N 0.154 121.320 121.223 -0.096 0.000 2.365 127 L HA 0.522 4.862 4.340 -0.000 0.000 0.267 127 L C 0.676 177.537 176.870 -0.016 0.000 1.033 127 L CA -0.824 53.998 54.840 -0.030 0.000 0.802 127 L CB 1.535 43.606 42.059 0.019 0.000 1.267 127 L HN 0.116 nan 8.230 nan 0.000 0.457 128 S N -0.403 115.309 115.700 0.020 0.000 2.671 128 S HA 0.329 4.799 4.470 -0.000 0.000 0.272 128 S C 1.001 175.637 174.600 0.059 0.000 1.174 128 S CA -0.136 58.078 58.200 0.023 0.000 1.004 128 S CB 1.036 64.248 63.200 0.019 0.000 1.077 128 S HN 0.745 nan 8.310 nan 0.000 0.553 129 G N 0.525 109.354 108.800 0.048 0.000 2.524 129 G HA2 0.035 3.995 3.960 -0.000 0.000 0.215 129 G HA3 0.035 3.995 3.960 -0.000 0.000 0.215 129 G C 1.476 176.416 174.900 0.067 0.000 1.239 129 G CA 0.592 45.733 45.100 0.068 0.000 0.798 129 G HN 1.050 nan 8.290 nan 0.000 0.557 130 G N 0.301 109.116 108.800 0.026 0.000 2.475 130 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 130 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 130 G C 1.624 176.532 174.900 0.014 0.000 1.125 130 G CA 1.331 46.431 45.100 0.001 0.000 0.755 130 G HN 0.546 nan 8.290 nan 0.000 0.565 131 E N -0.821 119.409 120.200 0.051 0.000 2.017 131 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 131 E C 2.008 178.686 176.600 0.131 0.000 0.997 131 E CA 0.751 57.194 56.400 0.072 0.000 0.804 131 E CB -0.360 29.385 29.700 0.075 0.000 0.757 131 E HN 0.639 nan 8.360 nan 0.000 0.448 132 W N 1.659 122.911 121.300 -0.080 0.000 2.318 132 W HA -0.353 4.307 4.660 -0.000 0.000 0.313 132 W C 2.328 178.783 176.519 -0.106 0.000 1.221 132 W CA 1.526 58.803 57.345 -0.112 0.000 1.266 132 W CB -0.011 29.381 29.460 -0.113 0.000 1.150 132 W HN 0.172 nan 8.180 nan 0.000 0.496 133 Q N 0.755 120.452 119.800 -0.171 0.000 2.014 133 Q HA -0.248 4.092 4.340 -0.000 0.000 0.207 133 Q C 2.345 178.164 176.000 -0.301 0.000 0.993 133 Q CA 2.633 58.237 55.803 -0.332 0.000 0.850 133 Q CB -0.699 27.927 28.738 -0.187 0.000 0.916 133 Q HN 0.264 nan 8.270 nan 0.000 0.417 134 R N -0.712 119.688 120.500 -0.166 0.000 2.091 134 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 134 R C 2.305 178.523 176.300 -0.137 0.000 1.136 134 R CA 1.546 57.569 56.100 -0.129 0.000 0.959 134 R CB -0.763 29.498 30.300 -0.065 0.000 0.856 134 R HN 0.194 nan 8.270 nan 0.000 0.437 135 V N 1.372 121.213 119.914 -0.121 0.000 2.392 135 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 135 V C 2.419 178.397 176.094 -0.194 0.000 1.059 135 V CA 1.795 64.053 62.300 -0.071 0.000 1.051 135 V CB -0.515 31.360 31.823 0.086 0.000 0.658 135 V HN 0.321 nan 8.190 nan 0.000 0.455 136 R N -0.411 119.776 120.500 -0.521 0.000 2.062 136 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 136 R C 2.331 178.429 176.300 -0.337 0.000 1.136 136 R CA 1.351 57.140 56.100 -0.518 0.000 0.948 136 R CB -0.488 29.331 30.300 -0.800 0.000 0.845 136 R HN 0.386 nan 8.270 nan 0.000 0.430 137 L N 0.560 121.602 121.223 -0.303 0.000 1.990 137 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 137 L C 2.767 179.521 176.870 -0.194 0.000 1.072 137 L CA 1.527 56.228 54.840 -0.233 0.000 0.755 137 L CB -0.817 41.125 42.059 -0.195 0.000 0.889 137 L HN 0.267 nan 8.230 nan 0.000 0.432 138 A N 0.254 122.983 122.820 -0.152 0.000 1.869 138 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 138 A C 2.566 180.061 177.584 -0.148 0.000 1.203 138 A CA 2.469 54.443 52.037 -0.105 0.000 0.638 138 A CB -1.147 17.826 19.000 -0.045 0.000 0.831 138 A HN 0.437 nan 8.150 nan 0.000 0.450 139 A N -1.186 121.516 122.820 -0.195 0.000 1.927 139 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 139 A C 2.358 179.607 177.584 -0.558 0.000 1.185 139 A CA 2.154 53.938 52.037 -0.422 0.000 0.639 139 A CB -1.132 17.454 19.000 -0.689 0.000 0.820 139 A HN 0.663 nan 8.150 nan 0.000 0.451 140 V N -0.684 118.957 119.914 -0.455 0.000 2.358 140 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 140 V C 2.551 178.531 176.094 -0.190 0.000 1.047 140 V CA 1.952 64.054 62.300 -0.330 0.000 1.035 140 V CB -0.237 31.426 31.823 -0.267 0.000 0.658 140 V HN 0.372 nan 8.190 nan 0.000 0.452 141 V N -0.120 119.699 119.914 -0.157 0.000 2.237 141 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 141 V C 2.434 178.483 176.094 -0.075 0.000 1.046 141 V CA 1.833 64.076 62.300 -0.095 0.000 1.007 141 V CB -0.645 31.129 31.823 -0.081 0.000 0.638 141 V HN 0.393 nan 8.190 nan 0.000 0.445 142 L N 0.146 121.318 121.223 -0.084 0.000 2.137 142 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 142 L C 2.537 179.369 176.870 -0.063 0.000 1.085 142 L CA 2.382 57.188 54.840 -0.057 0.000 0.760 142 L CB -1.497 40.531 42.059 -0.051 0.000 0.893 142 L HN 0.597 nan 8.230 nan 0.000 0.434 143 Q N -0.371 119.371 119.800 -0.098 0.000 2.079 143 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 143 Q C 2.003 178.010 176.000 0.013 0.000 0.974 143 Q CA 1.557 57.291 55.803 -0.114 0.000 0.840 143 Q CB 0.107 28.780 28.738 -0.108 0.000 0.898 143 Q HN 0.511 nan 8.270 nan 0.000 0.430 144 I N 0.886 121.465 120.570 0.015 0.000 4.009 144 I HA 0.126 4.296 4.170 -0.000 0.000 0.331 144 I C -0.503 175.635 176.117 0.036 0.000 1.462 144 I CA -0.146 61.185 61.300 0.051 0.000 1.117 144 I CB 0.825 38.851 38.000 0.044 0.000 1.091 144 I HN -0.025 nan 8.210 nan 0.000 0.410 145 T N 3.363 117.929 114.554 0.019 0.000 2.867 145 T HA 0.043 4.393 4.350 -0.000 0.000 0.297 145 T C -1.687 173.030 174.700 0.027 0.000 0.989 145 T CA -0.681 61.429 62.100 0.016 0.000 1.159 145 T CB 0.784 69.656 68.868 0.007 0.000 0.928 145 T HN 0.075 nan 8.240 nan 0.000 0.538 146 P HA -0.097 nan 4.420 nan 0.000 0.221 146 P C 1.564 178.879 177.300 0.025 0.000 1.145 146 P CA 0.917 64.035 63.100 0.029 0.000 0.795 146 P CB 0.179 31.897 31.700 0.030 0.000 0.775 147 Q N -0.691 119.122 119.800 0.022 0.000 2.030 147 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 147 Q C 2.117 178.131 176.000 0.022 0.000 0.986 147 Q CA 1.970 57.785 55.803 0.020 0.000 0.843 147 Q CB -0.657 28.091 28.738 0.016 0.000 0.904 147 Q HN 0.218 nan 8.270 nan 0.000 0.420 148 A N 0.276 123.111 122.820 0.026 0.000 2.044 148 A HA 0.007 4.327 4.320 -0.000 0.000 0.213 148 A C 0.662 178.272 177.584 0.043 0.000 1.169 148 A CA 0.252 52.309 52.037 0.033 0.000 0.724 148 A CB 0.189 19.209 19.000 0.033 0.000 0.840 148 A HN 0.259 nan 8.150 nan 0.000 0.463 149 N N -0.513 118.214 118.700 0.045 0.000 2.483 149 N HA 0.423 5.163 4.740 -0.000 0.000 0.267 149 N C -2.550 172.969 175.510 0.015 0.000 0.998 149 N CA -1.996 51.079 53.050 0.043 0.000 0.918 149 N CB 1.829 40.371 38.487 0.091 0.000 1.215 149 N HN -0.201 nan 8.380 nan 0.000 0.500 150 P HA 0.021 nan 4.420 nan 0.000 0.219 150 P C 0.500 177.794 177.300 -0.011 0.000 1.150 150 P CA 0.790 63.891 63.100 0.001 0.000 0.814 150 P CB 0.291 31.992 31.700 0.002 0.000 0.787 151 A N -0.264 122.505 122.820 -0.084 0.000 2.235 151 A HA 0.250 4.570 4.320 -0.000 0.000 0.208 151 A C 1.419 178.930 177.584 -0.122 0.000 1.172 151 A CA 0.347 52.261 52.037 -0.205 0.000 0.786 151 A CB -1.277 17.349 19.000 -0.623 0.000 0.804 151 A HN 0.233 nan 8.150 nan 0.000 0.479 152 G N -0.737 108.049 108.800 -0.022 0.000 2.313 152 G HA2 0.344 4.304 3.960 -0.000 0.000 0.250 152 G HA3 0.344 4.304 3.960 -0.000 0.000 0.250 152 G C 0.295 175.263 174.900 0.114 0.000 1.281 152 G CA -0.075 45.058 45.100 0.055 0.000 0.917 152 G HN 0.545 nan 8.290 nan 0.000 0.501 153 Q N 0.696 120.608 119.800 0.187 0.000 2.330 153 Q HA 0.194 4.534 4.340 -0.000 0.000 0.254 153 Q C -0.221 175.906 176.000 0.211 0.000 0.777 153 Q CA -0.272 55.654 55.803 0.205 0.000 0.972 153 Q CB 0.888 29.772 28.738 0.243 0.000 1.236 153 Q HN 0.447 nan 8.270 nan 0.000 0.508 154 L N 1.012 122.373 121.223 0.229 0.000 2.410 154 L HA 0.509 4.849 4.340 -0.000 0.000 0.270 154 L C -1.870 175.019 176.870 0.031 0.000 0.983 154 L CA -0.578 54.334 54.840 0.121 0.000 0.822 154 L CB 2.152 44.265 42.059 0.089 0.000 1.285 154 L HN -0.003 nan 8.230 nan 0.000 0.409 155 L N 6.724 127.950 121.223 0.005 0.000 2.353 155 L HA 0.485 4.825 4.340 -0.000 0.000 0.270 155 L C -1.572 175.281 176.870 -0.028 0.000 1.003 155 L CA -0.467 54.365 54.840 -0.014 0.000 0.862 155 L CB 1.290 43.339 42.059 -0.017 0.000 1.221 155 L HN 0.669 nan 8.230 nan 0.000 0.430 156 L N 6.044 127.260 121.223 -0.012 0.000 2.265 156 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 156 L C -0.537 176.340 176.870 0.012 0.000 1.058 156 L CA -0.316 54.536 54.840 0.019 0.000 0.809 156 L CB 1.304 43.410 42.059 0.078 0.000 1.179 156 L HN 0.483 nan 8.230 nan 0.000 0.429 157 L N 3.209 124.406 121.223 -0.043 0.000 2.372 157 L HA 0.405 4.745 4.340 -0.000 0.000 0.274 157 L C -0.785 176.022 176.870 -0.104 0.000 0.988 157 L CA -0.541 54.232 54.840 -0.112 0.000 0.833 157 L CB 2.112 44.096 42.059 -0.126 0.000 1.236 157 L HN 0.450 nan 8.230 nan 0.000 0.410 158 D N 4.508 124.827 120.400 -0.136 0.000 2.443 158 D HA 0.151 4.791 4.640 -0.000 0.000 0.221 158 D C -0.069 176.156 176.300 -0.126 0.000 1.097 158 D CA 0.061 54.005 54.000 -0.092 0.000 0.865 158 D CB 0.527 41.298 40.800 -0.047 0.000 1.034 158 D HN 0.544 nan 8.370 nan 0.000 0.511 159 E N 1.716 121.843 120.200 -0.122 0.000 2.442 159 E HA -0.158 4.192 4.350 -0.000 0.000 0.177 159 E C -2.242 174.239 176.600 -0.197 0.000 1.505 159 E CA -0.176 56.137 56.400 -0.145 0.000 0.662 159 E CB -0.451 29.189 29.700 -0.101 0.000 1.117 159 E HN 0.401 nan 8.360 nan 0.000 0.375 163 S N -0.207 115.441 115.700 -0.087 0.000 2.596 163 S HA -0.194 4.276 4.470 -0.000 0.000 0.260 163 S C 0.077 174.640 174.600 -0.062 0.000 1.282 163 S CA 0.844 59.009 58.200 -0.058 0.000 1.357 163 S CB -1.479 61.696 63.200 -0.042 0.000 1.674 163 S HN 0.525 nan 8.310 nan 0.000 0.641 164 L N 2.809 123.977 121.223 -0.091 0.000 2.418 164 L HA 0.493 4.833 4.340 -0.000 0.000 0.265 164 L C 0.617 177.449 176.870 -0.062 0.000 1.143 164 L CA -0.648 54.142 54.840 -0.083 0.000 0.809 164 L CB 0.301 42.291 42.059 -0.116 0.000 1.124 164 L HN 0.270 nan 8.230 nan 0.000 0.456 165 D N 0.392 120.766 120.400 -0.042 0.000 2.387 165 D HA 0.239 4.879 4.640 -0.000 0.000 0.255 165 D C 0.969 177.256 176.300 -0.021 0.000 1.081 165 D CA -0.815 53.170 54.000 -0.025 0.000 0.994 165 D CB 1.029 41.820 40.800 -0.015 0.000 1.127 165 D HN 0.167 nan 8.370 nan 0.000 0.513 166 V N 0.603 120.515 119.914 -0.004 0.000 2.277 166 V HA -0.343 3.777 4.120 -0.000 0.000 0.255 166 V C 2.487 178.584 176.094 0.005 0.000 1.074 166 V CA 2.917 65.223 62.300 0.009 0.000 1.058 166 V CB -1.459 30.376 31.823 0.020 0.000 0.656 166 V HN 0.787 nan 8.190 nan 0.000 0.449 167 A N -0.566 122.254 122.820 0.000 0.000 1.835 167 A HA -0.310 4.010 4.320 -0.000 0.000 0.215 167 A C 2.188 179.763 177.584 -0.015 0.000 1.199 167 A CA 2.148 54.184 52.037 -0.002 0.000 0.615 167 A CB -0.691 18.308 19.000 -0.002 0.000 0.838 167 A HN 0.626 nan 8.150 nan 0.000 0.444 168 Q N -0.640 119.145 119.800 -0.026 0.000 2.234 168 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 168 Q C 2.267 178.231 176.000 -0.060 0.000 0.980 168 Q CA 1.710 57.488 55.803 -0.042 0.000 0.869 168 Q CB -0.201 28.508 28.738 -0.048 0.000 0.912 168 Q HN 0.781 nan 8.270 nan 0.000 0.436 169 Q N -0.171 119.593 119.800 -0.059 0.000 1.965 169 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 169 Q C 2.333 178.298 176.000 -0.058 0.000 0.981 169 Q CA 1.526 57.280 55.803 -0.081 0.000 0.834 169 Q CB -0.036 28.660 28.738 -0.069 0.000 0.900 169 Q HN 0.246 nan 8.270 nan 0.000 0.426 170 S N 1.102 116.790 115.700 -0.019 0.000 2.400 170 S HA -0.306 4.164 4.470 -0.000 0.000 0.234 170 S C 1.994 176.578 174.600 -0.027 0.000 1.049 170 S CA 1.185 59.381 58.200 -0.006 0.000 1.039 170 S CB -0.536 62.678 63.200 0.025 0.000 0.856 170 S HN 0.512 nan 8.310 nan 0.000 0.465 171 A N 1.360 124.163 122.820 -0.029 0.000 1.859 171 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 171 A C 2.181 179.737 177.584 -0.046 0.000 1.198 171 A CA 1.786 53.804 52.037 -0.032 0.000 0.629 171 A CB -0.881 18.100 19.000 -0.032 0.000 0.830 171 A HN 0.486 nan 8.150 nan 0.000 0.446 172 L N -0.557 120.627 121.223 -0.065 0.000 2.141 172 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 172 L C 1.837 178.660 176.870 -0.079 0.000 1.094 172 L CA 2.177 56.971 54.840 -0.077 0.000 0.763 172 L CB -0.471 41.528 42.059 -0.101 0.000 0.908 172 L HN 0.406 nan 8.230 nan 0.000 0.437 173 D N -0.024 120.318 120.400 -0.098 0.000 2.116 173 D HA -0.278 4.362 4.640 -0.000 0.000 0.193 173 D C 2.078 178.321 176.300 -0.096 0.000 0.998 173 D CA 1.683 55.590 54.000 -0.155 0.000 0.836 173 D CB -0.090 40.532 40.800 -0.297 0.000 0.951 173 D HN 0.281 nan 8.370 nan 0.000 0.449 174 K N 0.413 120.779 120.400 -0.056 0.000 2.063 174 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 174 K C 2.046 178.632 176.600 -0.023 0.000 1.048 174 K CA 1.037 57.310 56.287 -0.023 0.000 0.928 174 K CB -0.145 32.349 32.500 -0.010 0.000 0.713 174 K HN 0.156 nan 8.250 nan 0.000 0.442 175 I N 1.189 121.739 120.570 -0.033 0.000 2.142 175 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 175 I C 2.304 178.403 176.117 -0.030 0.000 1.078 175 I CA 1.171 62.453 61.300 -0.031 0.000 1.343 175 I CB -0.357 37.618 38.000 -0.041 0.000 1.046 175 I HN 0.212 nan 8.210 nan 0.000 0.405 176 L N 0.046 121.244 121.223 -0.042 0.000 2.012 176 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 176 L C 2.772 179.624 176.870 -0.029 0.000 1.073 176 L CA 1.411 56.228 54.840 -0.037 0.000 0.748 176 L CB -0.770 41.264 42.059 -0.041 0.000 0.891 176 L HN 0.232 nan 8.230 nan 0.000 0.431 177 S N 0.269 115.952 115.700 -0.028 0.000 2.365 177 S HA -0.260 4.210 4.470 -0.000 0.000 0.221 177 S C 2.203 176.808 174.600 0.009 0.000 1.037 177 S CA 1.459 59.654 58.200 -0.007 0.000 1.060 177 S CB -0.537 62.670 63.200 0.013 0.000 0.974 177 S HN 0.515 nan 8.310 nan 0.000 0.427 178 A N 1.011 123.835 122.820 0.007 0.000 1.997 178 A HA -0.145 4.175 4.320 -0.000 0.000 0.221 178 A C 2.129 179.720 177.584 0.012 0.000 1.172 178 A CA 1.453 53.497 52.037 0.011 0.000 0.645 178 A CB -0.792 18.211 19.000 0.005 0.000 0.813 178 A HN 0.471 nan 8.150 nan 0.000 0.454 179 L N -0.603 120.623 121.223 0.006 0.000 2.044 179 L HA -0.194 4.146 4.340 -0.000 0.000 0.205 179 L C 2.972 179.856 176.870 0.022 0.000 1.075 179 L CA 1.478 56.324 54.840 0.009 0.000 0.747 179 L CB -0.560 41.498 42.059 -0.002 0.000 0.903 179 L HN 0.774 nan 8.230 nan 0.000 0.435 180 C N -1.611 117.703 119.300 0.023 0.000 2.446 180 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 180 C C 2.455 177.481 174.990 0.060 0.000 1.366 180 C CA -0.061 58.983 59.018 0.045 0.000 1.763 180 C CB -0.925 26.843 27.740 0.046 0.000 1.929 180 C HN 0.504 nan 8.230 nan 0.000 0.509 181 Q N 0.477 120.308 119.800 0.052 0.000 2.226 181 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 181 Q C 2.145 178.169 176.000 0.040 0.000 0.975 181 Q CA 1.439 57.272 55.803 0.050 0.000 0.866 181 Q CB -0.164 28.599 28.738 0.042 0.000 0.915 181 Q HN 0.783 nan 8.270 nan 0.000 0.440 182 Q N -1.234 118.587 119.800 0.036 0.000 2.365 182 Q HA 0.088 4.428 4.340 -0.000 0.000 0.203 182 Q C 0.600 176.623 176.000 0.038 0.000 0.929 182 Q CA 0.462 56.285 55.803 0.033 0.000 0.948 182 Q CB 0.833 29.588 28.738 0.028 0.000 1.043 182 Q HN 0.498 nan 8.270 nan 0.000 0.505 183 G N 0.833 109.660 108.800 0.045 0.000 2.144 183 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 183 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 183 G C -0.058 174.878 174.900 0.060 0.000 0.988 183 G CA -0.392 44.739 45.100 0.051 0.000 0.659 183 G HN 0.274 nan 8.290 nan 0.000 0.522 184 L N 0.737 121.994 121.223 0.056 0.000 2.418 184 L HA 0.635 4.975 4.340 -0.000 0.000 0.265 184 L C 0.959 177.867 176.870 0.063 0.000 1.143 184 L CA -0.050 54.826 54.840 0.060 0.000 0.809 184 L CB 1.316 43.401 42.059 0.044 0.000 1.124 184 L HN 0.365 nan 8.230 nan 0.000 0.456 185 A N 5.213 128.077 122.820 0.072 0.000 2.256 185 A HA 0.590 4.910 4.320 -0.000 0.000 0.317 185 A C -0.561 177.041 177.584 0.031 0.000 1.318 185 A CA -0.439 51.637 52.037 0.064 0.000 0.894 185 A CB 0.083 19.141 19.000 0.097 0.000 1.165 185 A HN 0.591 nan 8.150 nan 0.000 0.525 186 I N 3.946 124.521 120.570 0.007 0.000 2.330 186 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 186 I C -0.357 175.741 176.117 -0.032 0.000 1.001 186 I CA -0.460 60.832 61.300 -0.014 0.000 1.193 186 I CB 1.422 39.412 38.000 -0.016 0.000 1.345 186 I HN 0.328 nan 8.210 nan 0.000 0.461 190 S N 2.170 117.779 115.700 -0.152 0.000 2.558 190 S HA 0.143 4.613 4.470 -0.000 0.000 0.293 190 S C 1.442 176.088 174.600 0.077 0.000 1.292 190 S CA 0.532 58.663 58.200 -0.114 0.000 1.063 190 S CB 0.109 63.310 63.200 0.002 0.000 0.831 190 S HN 0.977 nan 8.310 nan 0.000 0.499 191 H N 2.295 121.325 119.070 -0.066 0.000 2.545 191 H HA 0.356 4.912 4.556 -0.000 0.000 0.283 191 H C -0.184 175.149 175.328 0.009 0.000 0.997 191 H CA -0.046 55.981 56.048 -0.034 0.000 1.269 191 H CB -0.217 29.492 29.762 -0.089 0.000 1.451 191 H HN 0.521 nan 8.280 nan 0.000 0.508 192 D N 0.412 120.379 120.400 -0.723 0.000 2.502 192 D HA 0.250 4.890 4.640 -0.000 0.000 0.249 192 D C 1.199 177.414 176.300 -0.142 0.000 1.092 192 D CA -0.529 53.231 54.000 -0.400 0.000 0.839 192 D CB 2.006 42.506 40.800 -0.499 0.000 1.264 192 D HN 0.046 nan 8.370 nan 0.000 0.511 193 L N 3.105 124.290 121.223 -0.063 0.000 2.017 193 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 193 L C 1.974 178.849 176.870 0.010 0.000 1.073 193 L CA 1.333 56.173 54.840 -0.001 0.000 0.745 193 L CB -0.638 41.406 42.059 -0.026 0.000 0.894 193 L HN 0.517 nan 8.230 nan 0.000 0.432 194 N N -0.634 118.061 118.700 -0.008 0.000 2.104 194 N HA -0.306 4.434 4.740 -0.000 0.000 0.190 194 N C 1.730 177.256 175.510 0.026 0.000 1.024 194 N CA 1.895 54.945 53.050 0.000 0.000 0.853 194 N CB -0.666 37.820 38.487 -0.000 0.000 1.008 194 N HN 0.372 nan 8.380 nan 0.000 0.424 195 H N -0.246 118.808 119.070 -0.027 0.000 2.251 195 H HA -0.114 4.442 4.556 -0.000 0.000 0.294 195 H C 2.176 177.581 175.328 0.129 0.000 1.078 195 H CA 2.811 58.897 56.048 0.063 0.000 1.246 195 H CB -0.966 28.779 29.762 -0.028 0.000 1.358 195 H HN 0.290 nan 8.280 nan 0.000 0.488 196 T N -0.320 114.326 114.554 0.152 0.000 2.737 196 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 196 T C 2.252 176.903 174.700 -0.081 0.000 1.040 196 T CA 1.639 63.834 62.100 0.157 0.000 1.142 196 T CB -0.493 68.599 68.868 0.373 0.000 0.861 196 T HN 0.312 nan 8.240 nan 0.000 0.456 197 L N 0.169 121.363 121.223 -0.049 0.000 2.027 197 L HA -0.010 4.330 4.340 -0.000 0.000 0.206 197 L C 3.158 179.945 176.870 -0.137 0.000 1.074 197 L CA 1.331 56.128 54.840 -0.072 0.000 0.745 197 L CB -0.433 41.599 42.059 -0.044 0.000 0.898 197 L HN 0.157 nan 8.230 nan 0.000 0.433 198 R N -0.850 119.534 120.500 -0.194 0.000 2.090 198 R HA -0.118 4.222 4.340 -0.000 0.000 0.228 198 R C 1.837 177.827 176.300 -0.516 0.000 1.110 198 R CA 1.417 57.316 56.100 -0.335 0.000 0.973 198 R CB -0.074 30.008 30.300 -0.363 0.000 0.869 198 R HN 0.499 nan 8.270 nan 0.000 0.440 199 H N -1.517 117.362 119.070 -0.318 0.000 2.855 199 H HA 0.323 4.879 4.556 -0.000 0.000 0.259 199 H C 0.324 175.411 175.328 -0.401 0.000 0.972 199 H CA 0.414 56.257 56.048 -0.341 0.000 1.213 199 H CB 0.450 29.938 29.762 -0.457 0.000 1.451 199 H HN 0.118 nan 8.280 nan 0.000 0.484 200 A N 0.379 122.937 122.820 -0.436 0.000 2.313 200 A HA 0.240 4.560 4.320 -0.000 0.000 0.261 200 A C 0.441 177.881 177.584 -0.239 0.000 1.090 200 A CA -0.127 51.532 52.037 -0.629 0.000 0.807 200 A CB 0.672 19.036 19.000 -1.060 0.000 1.055 200 A HN 0.430 nan 8.150 nan 0.000 0.492 201 H N -0.076 118.867 119.070 -0.211 0.000 2.320 201 H HA 0.195 4.751 4.556 -0.000 0.000 0.318 201 H C 1.014 176.292 175.328 -0.083 0.000 1.098 201 H CA -0.064 55.918 56.048 -0.110 0.000 1.569 201 H CB 0.328 30.049 29.762 -0.069 0.000 1.506 201 H HN 0.610 nan 8.280 nan 0.000 0.632 202 R N 0.219 120.766 120.500 0.078 0.000 2.705 202 R HA 0.666 5.006 4.340 -0.000 0.000 0.246 202 R C -1.501 174.804 176.300 0.008 0.000 1.142 202 R CA -0.225 55.909 56.100 0.057 0.000 1.114 202 R CB 1.571 31.919 30.300 0.081 0.000 1.256 202 R HN 0.365 nan 8.270 nan 0.000 0.536 203 A N 1.146 124.016 122.820 0.082 0.000 2.495 203 A HA 0.258 4.578 4.320 -0.000 0.000 0.297 203 A C -1.990 175.761 177.584 0.278 0.000 1.036 203 A CA -0.794 51.299 52.037 0.093 0.000 0.982 203 A CB 0.247 19.300 19.000 0.089 0.000 1.476 203 A HN 0.467 nan 8.150 nan 0.000 0.393 204 W N 1.712 123.052 121.300 0.066 0.000 2.261 204 W HA 0.534 5.194 4.660 -0.000 0.000 0.323 204 W C 0.057 176.603 176.519 0.045 0.000 1.243 204 W CA -0.786 56.586 57.345 0.046 0.000 1.210 204 W CB 1.109 30.592 29.460 0.038 0.000 1.149 204 W HN 0.541 nan 8.180 nan 0.000 0.562 205 L N 5.387 126.757 121.223 0.244 0.000 2.506 205 L HA 0.386 4.726 4.340 -0.000 0.000 0.247 205 L C -0.418 176.495 176.870 0.072 0.000 1.141 205 L CA -0.571 54.349 54.840 0.133 0.000 0.973 205 L CB -0.543 41.573 42.059 0.095 0.000 1.319 205 L HN 0.226 nan 8.230 nan 0.000 0.455 206 L N 2.157 123.430 121.223 0.082 0.000 2.473 206 L HA 0.396 4.736 4.340 -0.000 0.000 0.268 206 L C 0.103 176.951 176.870 -0.036 0.000 1.215 206 L CA -0.338 54.522 54.840 0.033 0.000 0.823 206 L CB 0.284 42.379 42.059 0.060 0.000 1.099 206 L HN 0.469 nan 8.230 nan 0.000 0.483 207 K N -0.193 120.181 120.400 -0.043 0.000 2.557 207 K HA 0.447 4.767 4.320 -0.000 0.000 0.257 207 K C 0.130 176.703 176.600 -0.044 0.000 0.933 207 K CA 0.234 56.476 56.287 -0.074 0.000 0.820 207 K CB 1.480 33.926 32.500 -0.089 0.000 1.330 207 K HN 0.626 nan 8.250 nan 0.000 0.432 208 G N 1.954 110.728 108.800 -0.042 0.000 2.448 208 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 208 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 208 G C 0.910 175.801 174.900 -0.015 0.000 0.997 208 G CA 1.382 46.468 45.100 -0.024 0.000 0.635 208 G HN 1.912 nan 8.290 nan 0.000 0.556 209 G N -1.693 107.099 108.800 -0.013 0.000 2.425 209 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.177 209 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.177 209 G C 0.224 175.120 174.900 -0.006 0.000 0.999 209 G CA 0.741 45.839 45.100 -0.004 0.000 0.723 209 G HN 0.866 nan 8.290 nan 0.000 0.491 213 A N 0.352 123.176 122.820 0.007 0.000 2.511 213 A HA 0.862 5.182 4.320 -0.000 0.000 0.293 213 A C -1.030 176.581 177.584 0.046 0.000 1.098 213 A CA 0.340 52.389 52.037 0.021 0.000 0.643 213 A CB 1.465 20.492 19.000 0.044 0.000 1.302 213 A HN 0.253 nan 8.150 nan 0.000 0.446 214 S N -1.731 114.012 115.700 0.072 0.000 2.655 214 S HA 0.928 5.398 4.470 -0.000 0.000 0.266 214 S C 0.258 174.947 174.600 0.148 0.000 1.149 214 S CA 0.334 58.630 58.200 0.160 0.000 0.818 214 S CB 0.488 63.696 63.200 0.014 0.000 1.130 214 S HN 3.091 nan 8.310 nan 0.000 0.476 215 G N 0.829 109.751 108.800 0.202 0.000 2.582 215 G HA2 0.029 3.989 3.960 -0.000 0.000 0.222 215 G HA3 0.029 3.989 3.960 -0.000 0.000 0.222 215 G C -0.503 174.463 174.900 0.111 0.000 1.311 215 G CA -0.325 44.854 45.100 0.132 0.000 0.915 215 G HN 1.064 nan 8.290 nan 0.000 0.528 216 R N 0.615 121.156 120.500 0.069 0.000 2.523 216 R HA 0.068 4.408 4.340 -0.000 0.000 0.281 216 R C 2.286 178.614 176.300 0.046 0.000 0.969 216 R CA 0.873 57.001 56.100 0.047 0.000 1.093 216 R CB 0.267 30.581 30.300 0.023 0.000 0.917 216 R HN 0.688 nan 8.270 nan 0.000 0.408 217 R N 3.197 123.717 120.500 0.033 0.000 2.154 217 R HA -0.235 4.105 4.340 -0.000 0.000 0.248 217 R C 1.622 177.935 176.300 0.023 0.000 1.155 217 R CA 2.192 58.307 56.100 0.024 0.000 0.979 217 R CB -0.482 29.804 30.300 -0.023 0.000 0.869 217 R HN 0.799 nan 8.270 nan 0.000 0.452 218 E N 0.739 120.946 120.200 0.012 0.000 2.204 218 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 218 E C 1.400 178.011 176.600 0.019 0.000 0.989 218 E CA 1.144 57.549 56.400 0.009 0.000 0.824 218 E CB 0.134 29.833 29.700 -0.001 0.000 0.756 218 E HN 0.642 nan 8.360 nan 0.000 0.477 219 E N -0.408 119.808 120.200 0.026 0.000 2.086 219 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 219 E C 2.147 178.772 176.600 0.041 0.000 0.975 219 E CA 0.958 57.376 56.400 0.030 0.000 0.813 219 E CB 0.298 30.016 29.700 0.030 0.000 0.768 219 E HN 0.129 nan 8.360 nan 0.000 0.457 220 V N 1.655 121.602 119.914 0.055 0.000 2.515 220 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 220 V C 1.599 177.738 176.094 0.074 0.000 1.058 220 V CA 1.076 63.419 62.300 0.072 0.000 1.064 220 V CB -0.430 31.453 31.823 0.101 0.000 0.675 220 V HN 0.225 nan 8.190 nan 0.000 0.461 221 L N 1.330 122.593 121.223 0.066 0.000 2.648 221 L HA 0.252 4.592 4.340 -0.000 0.000 0.238 221 L C 0.406 177.309 176.870 0.055 0.000 1.316 221 L CA 0.147 55.029 54.840 0.071 0.000 1.241 221 L CB -0.177 41.920 42.059 0.062 0.000 1.499 221 L HN 0.168 nan 8.230 nan 0.000 0.411 222 T N -0.357 114.230 114.554 0.055 0.000 2.859 222 T HA 0.322 4.672 4.350 -0.000 0.000 0.281 222 T C -1.620 173.109 174.700 0.049 0.000 1.005 222 T CA -1.878 60.247 62.100 0.042 0.000 1.025 222 T CB 1.834 70.722 68.868 0.034 0.000 0.977 222 T HN 0.024 nan 8.240 nan 0.000 0.458 223 P HA -0.134 nan 4.420 nan 0.000 0.219 223 P C -1.664 175.664 177.300 0.047 0.000 1.158 223 P CA 1.574 64.698 63.100 0.040 0.000 0.895 223 P CB -0.663 31.052 31.700 0.025 0.000 0.792 224 P HA -0.156 nan 4.420 nan 0.000 0.215 224 P C 1.364 178.690 177.300 0.044 0.000 1.157 224 P CA 1.531 64.651 63.100 0.035 0.000 0.868 224 P CB -0.429 31.287 31.700 0.026 0.000 0.788 225 N N -0.659 118.071 118.700 0.049 0.000 2.080 225 N HA -0.070 4.670 4.740 -0.000 0.000 0.189 225 N C 1.867 177.427 175.510 0.083 0.000 1.036 225 N CA 1.068 54.151 53.050 0.054 0.000 0.846 225 N CB -1.071 37.449 38.487 0.055 0.000 1.015 225 N HN 0.139 nan 8.380 nan 0.000 0.423 226 L N 1.014 122.312 121.223 0.125 0.000 2.043 226 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 226 L C 2.461 179.480 176.870 0.248 0.000 1.075 226 L CA 1.415 56.398 54.840 0.238 0.000 0.752 226 L CB -0.543 41.631 42.059 0.192 0.000 0.891 226 L HN 0.145 nan 8.230 nan 0.000 0.432 227 A N -0.824 122.078 122.820 0.138 0.000 1.898 227 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 227 A C 2.260 179.894 177.584 0.083 0.000 1.181 227 A CA 1.647 53.750 52.037 0.110 0.000 0.620 227 A CB -0.568 18.472 19.000 0.066 0.000 0.819 227 A HN 0.477 nan 8.150 nan 0.000 0.442 228 Q N -0.746 119.087 119.800 0.056 0.000 2.181 228 Q HA -0.145 4.194 4.340 -0.000 0.000 0.205 228 Q C 2.101 178.100 176.000 -0.003 0.000 0.980 228 Q CA 1.463 57.281 55.803 0.024 0.000 0.862 228 Q CB -0.238 28.509 28.738 0.016 0.000 0.905 228 Q HN 0.655 nan 8.270 nan 0.000 0.429 229 A N -0.796 122.013 122.820 -0.018 0.000 1.878 229 A HA -0.072 4.248 4.320 -0.000 0.000 0.213 229 A C 1.357 178.794 177.584 -0.246 0.000 1.192 229 A CA 0.796 52.732 52.037 -0.168 0.000 0.619 229 A CB -0.455 18.377 19.000 -0.280 0.000 0.837 229 A HN 0.467 nan 8.150 nan 0.000 0.446 230 Y N -0.824 119.488 120.300 0.020 0.000 2.479 230 Y HA 0.402 4.952 4.550 -0.000 0.000 0.283 230 Y C 1.624 177.532 175.900 0.014 0.000 1.109 230 Y CA 0.338 58.448 58.100 0.017 0.000 1.239 230 Y CB -0.085 38.385 38.460 0.017 0.000 1.108 230 Y HN 0.566 nan 8.280 nan 0.000 0.548 231 G N 0.000 108.899 108.800 0.165 0.000 5.446 231 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 231 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 231 G CA 0.000 45.157 45.100 0.095 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925