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 2ns2_1_A DATA FIRST_RESID 25 DATA SEQUENCE RRNIVGCRIQ HGWKEGNGPV TQWKGTVLDQ VPVNPSLYLI KYDGFDCVYG DATA SEQUENCE LELNKDERVS ALEVLPDRVA TSRISDAHLA DTMIGKAVEH MFETEDGSKD DATA SEQUENCE EWRGMVLARA PVMNTWFYIT YEKDPVLYMY QLLDDYKEGD LRIMPDXXXX DATA SEQUENCE XXXXXXPGEV VDSLVGKQVE YAKEDGSKRT GMVIHQVEAK PSVYFIKFDD DATA SEQUENCE DFHIYVYDLV K 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 25 R HA 0.000 nan 4.340 nan 0.000 0.208 25 R C 0.000 176.328 176.300 0.047 0.000 0.893 25 R CA 0.000 56.127 56.100 0.046 0.000 0.921 25 R CB 0.000 30.320 30.300 0.034 0.000 0.687 26 R N 1.964 122.490 120.500 0.043 0.000 2.401 26 R HA 0.223 4.317 4.340 -0.411 0.000 0.299 26 R C -0.593 175.739 176.300 0.053 0.000 1.064 26 R CA 0.290 56.411 56.100 0.035 0.000 1.000 26 R CB 0.041 30.353 30.300 0.019 0.000 0.973 26 R HN 0.447 nan 8.270 nan 0.000 0.438 27 N N 5.487 124.218 118.700 0.052 0.000 2.399 27 N HA 0.032 4.526 4.740 -0.411 0.000 0.259 27 N C 0.746 176.288 175.510 0.054 0.000 1.160 27 N CA -0.366 52.727 53.050 0.073 0.000 0.946 27 N CB 0.483 39.004 38.487 0.058 0.000 1.156 27 N HN 0.744 nan 8.380 nan 0.000 0.489 28 I N 1.058 121.664 120.570 0.061 0.000 3.928 28 I HA 0.216 4.139 4.170 -0.411 0.000 0.335 28 I C -0.320 175.810 176.117 0.022 0.000 1.325 28 I CA -0.413 60.885 61.300 -0.003 0.000 1.107 28 I CB 0.289 38.223 38.000 -0.109 0.000 1.014 28 I HN 0.091 nan 8.210 nan 0.000 0.400 29 V N 3.660 123.629 119.914 0.091 0.000 2.529 29 V HA 0.340 4.214 4.120 -0.411 0.000 0.292 29 V C 1.483 177.599 176.094 0.037 0.000 1.028 29 V CA 1.210 63.566 62.300 0.094 0.000 1.074 29 V CB 0.048 31.938 31.823 0.113 0.000 0.958 29 V HN 0.791 nan 8.190 nan 0.000 0.481 30 G N 3.378 112.186 108.800 0.013 0.000 2.195 30 G HA2 -0.233 3.480 3.960 -0.411 0.000 0.246 30 G HA3 -0.233 3.480 3.960 -0.411 0.000 0.246 30 G C 0.337 175.221 174.900 -0.028 0.000 0.984 30 G CA -0.035 45.058 45.100 -0.012 0.000 0.633 30 G HN 0.751 nan 8.290 nan 0.000 0.525 31 C N 1.552 120.834 119.300 -0.029 0.000 2.422 31 C HA 0.771 4.985 4.460 -0.411 0.000 0.364 31 C C 0.951 175.906 174.990 -0.058 0.000 1.251 31 C CA -0.891 58.104 59.018 -0.038 0.000 2.441 31 C CB 1.007 28.726 27.740 -0.035 0.000 2.393 31 C HN 0.459 nan 8.230 nan 0.000 0.606 32 R N 1.860 122.330 120.500 -0.051 0.000 2.312 32 R HA 0.676 4.770 4.340 -0.411 0.000 0.311 32 R C -0.423 175.853 176.300 -0.040 0.000 1.004 32 R CA 0.001 56.066 56.100 -0.059 0.000 0.902 32 R CB 0.859 31.130 30.300 -0.048 0.000 1.073 32 R HN 0.834 nan 8.270 nan 0.000 0.457 33 I N -1.029 119.521 120.570 -0.032 0.000 3.042 33 I HA 0.542 4.466 4.170 -0.411 0.000 0.310 33 I C -0.788 175.358 176.117 0.048 0.000 1.117 33 I CA -1.173 60.135 61.300 0.013 0.000 1.003 33 I CB 2.534 40.555 38.000 0.035 0.000 1.228 33 I HN 0.495 nan 8.210 nan 0.000 0.443 34 Q N 1.952 121.796 119.800 0.073 0.000 2.416 34 Q HA 0.742 4.835 4.340 -0.411 0.000 0.281 34 Q C -1.659 174.415 176.000 0.123 0.000 1.067 34 Q CA -0.796 55.036 55.803 0.048 0.000 0.809 34 Q CB 2.551 31.296 28.738 0.012 0.000 1.418 34 Q HN 0.975 nan 8.270 nan 0.000 0.411 35 H N -1.554 117.563 119.070 0.079 0.000 2.987 35 H HA 0.647 4.956 4.556 -0.412 0.000 0.316 35 H C -1.010 174.315 175.328 -0.005 0.000 1.380 35 H CA -0.622 55.445 56.048 0.031 0.000 1.160 35 H CB 0.867 30.648 29.762 0.031 0.000 1.865 35 H HN 0.923 nan 8.280 nan 0.000 0.521 36 G N 0.115 109.005 108.800 0.149 0.000 2.476 36 G HA2 0.346 4.059 3.960 -0.411 0.000 0.269 36 G HA3 0.346 4.059 3.960 -0.411 0.000 0.269 36 G C -1.398 173.554 174.900 0.087 0.000 1.195 36 G CA -0.807 44.327 45.100 0.056 0.000 0.843 36 G HN 0.679 nan 8.290 nan 0.000 0.545 37 W N 2.452 123.559 121.300 -0.321 0.000 2.715 37 W HA 0.627 5.051 4.660 -0.393 0.000 0.331 37 W C -1.287 175.085 176.519 -0.245 0.000 1.031 37 W CA -0.870 56.177 57.345 -0.497 0.000 1.237 37 W CB 1.773 30.488 29.460 -1.242 0.000 1.378 37 W HN 0.449 nan 8.180 nan 0.000 0.454 38 K N 4.812 124.781 120.400 -0.717 0.000 2.541 38 K HA 0.298 4.371 4.320 -0.411 0.000 0.250 38 K C -1.213 175.015 176.600 -0.620 0.000 0.950 38 K CA -0.257 55.741 56.287 -0.481 0.000 0.805 38 K CB 1.820 34.162 32.500 -0.264 0.000 1.166 38 K HN 0.520 nan 8.250 nan 0.000 0.430 39 E N 2.938 122.907 120.200 -0.384 0.000 2.114 39 E HA 0.327 4.431 4.350 -0.411 0.000 0.266 39 E C 0.209 176.744 176.600 -0.109 0.000 0.896 39 E CA -0.217 56.035 56.400 -0.247 0.000 0.750 39 E CB 1.607 31.274 29.700 -0.054 0.000 1.121 39 E HN 0.961 nan 8.360 nan 0.000 0.413 40 G N 4.272 113.007 108.800 -0.109 0.000 2.543 40 G HA2 -0.393 3.320 3.960 -0.411 0.000 0.286 40 G HA3 -0.393 3.320 3.960 -0.411 0.000 0.286 40 G C 0.414 175.279 174.900 -0.058 0.000 1.153 40 G CA 0.362 45.425 45.100 -0.062 0.000 0.968 40 G HN 0.662 nan 8.290 nan 0.000 0.544 41 N N 1.608 120.288 118.700 -0.033 0.000 2.203 41 N HA 0.372 4.866 4.740 -0.411 0.000 0.207 41 N C 1.244 176.744 175.510 -0.017 0.000 1.130 41 N CA 0.145 53.179 53.050 -0.026 0.000 0.861 41 N CB 0.456 38.934 38.487 -0.014 0.000 1.005 41 N HN 0.786 nan 8.380 nan 0.000 0.507 42 G N 2.170 110.961 108.800 -0.014 0.000 2.716 42 G HA2 0.117 3.830 3.960 -0.411 0.000 0.251 42 G HA3 0.117 3.830 3.960 -0.411 0.000 0.251 42 G C -2.143 172.758 174.900 0.001 0.000 1.224 42 G CA -0.565 44.540 45.100 0.008 0.000 0.891 42 G HN -0.026 nan 8.290 nan 0.000 0.561 43 P HA 0.273 nan 4.420 nan 0.000 0.276 43 P C -0.600 176.720 177.300 0.032 0.000 1.261 43 P CA -0.417 62.700 63.100 0.028 0.000 0.800 43 P CB 1.320 33.048 31.700 0.046 0.000 1.066 44 V N 1.375 121.305 119.914 0.027 0.000 2.406 44 V HA 0.253 4.126 4.120 -0.411 0.000 0.272 44 V C 0.886 177.030 176.094 0.083 0.000 1.043 44 V CA -0.088 62.230 62.300 0.030 0.000 0.915 44 V CB 0.524 32.349 31.823 0.003 0.000 0.988 44 V HN 0.727 nan 8.190 nan 0.000 0.466 45 T N 2.332 116.978 114.554 0.152 0.000 2.902 45 T HA 0.507 4.611 4.350 -0.411 0.000 0.283 45 T C -0.435 174.380 174.700 0.192 0.000 1.009 45 T CA -0.716 61.515 62.100 0.217 0.000 1.051 45 T CB 1.730 70.838 68.868 0.401 0.000 0.999 45 T HN 0.626 nan 8.240 nan 0.000 0.474 46 Q N 1.584 121.487 119.800 0.171 0.000 2.331 46 Q HA 0.303 4.396 4.340 -0.411 0.000 0.257 46 Q C -1.633 174.469 176.000 0.170 0.000 0.957 46 Q CA -0.780 55.085 55.803 0.104 0.000 0.923 46 Q CB 0.579 29.339 28.738 0.036 0.000 1.212 46 Q HN 0.679 nan 8.270 nan 0.000 0.443 47 W N 3.755 124.813 121.300 -0.403 0.000 2.469 47 W HA 0.481 4.910 4.660 -0.385 0.000 0.320 47 W C -0.365 175.911 176.519 -0.405 0.000 1.086 47 W CA -0.792 56.195 57.345 -0.597 0.000 1.211 47 W CB 1.197 30.015 29.460 -1.070 0.000 1.298 47 W HN 0.435 nan 8.180 nan 0.000 0.525 48 K N 1.862 122.221 120.400 -0.069 0.000 2.397 48 K HA 0.817 4.890 4.320 -0.411 0.000 0.253 48 K C 0.082 176.699 176.600 0.030 0.000 0.932 48 K CA -0.658 55.621 56.287 -0.014 0.000 0.795 48 K CB 2.502 34.959 32.500 -0.072 0.000 1.159 48 K HN 0.653 nan 8.250 nan 0.000 0.424 49 G N 0.421 109.207 108.800 -0.024 0.000 2.619 49 G HA2 0.395 4.108 3.960 -0.411 0.000 0.305 49 G HA3 0.395 4.108 3.960 -0.411 0.000 0.305 49 G C -1.412 173.346 174.900 -0.238 0.000 1.330 49 G CA -0.422 44.543 45.100 -0.225 0.000 0.789 49 G HN 0.333 nan 8.290 nan 0.000 0.487 50 T N 0.385 114.754 114.554 -0.308 0.000 2.807 50 T HA 0.518 4.621 4.350 -0.411 0.000 0.279 50 T C -0.264 174.310 174.700 -0.211 0.000 0.993 50 T CA -0.271 61.695 62.100 -0.223 0.000 0.970 50 T CB 1.732 70.466 68.868 -0.222 0.000 0.950 50 T HN 0.441 nan 8.240 nan 0.000 0.441 51 V N 5.487 125.323 119.914 -0.130 0.000 2.427 51 V HA 0.170 4.043 4.120 -0.411 0.000 0.268 51 V C 1.147 177.235 176.094 -0.011 0.000 1.046 51 V CA -0.015 62.247 62.300 -0.064 0.000 0.970 51 V CB 0.362 32.164 31.823 -0.035 0.000 1.001 51 V HN 0.823 nan 8.190 nan 0.000 0.476 52 L N 2.621 123.857 121.223 0.022 0.000 2.307 52 L HA 0.369 4.463 4.340 -0.411 0.000 0.211 52 L C 0.572 177.509 176.870 0.111 0.000 1.099 52 L CA 0.661 55.533 54.840 0.054 0.000 0.816 52 L CB 0.088 42.206 42.059 0.099 0.000 0.952 52 L HN 0.677 nan 8.230 nan 0.000 0.455 53 D N -1.389 119.110 120.400 0.165 0.000 2.683 53 D HA 0.150 4.544 4.640 -0.411 0.000 0.246 53 D C -1.618 174.794 176.300 0.187 0.000 1.238 53 D CA -0.506 53.601 54.000 0.178 0.000 0.759 53 D CB 1.367 42.298 40.800 0.219 0.000 1.349 53 D HN -0.086 nan 8.370 nan 0.000 0.426 54 Q N 1.934 121.789 119.800 0.091 0.000 2.339 54 Q HA 0.552 4.646 4.340 -0.411 0.000 0.268 54 Q C -1.151 174.805 176.000 -0.074 0.000 1.027 54 Q CA -0.866 54.858 55.803 -0.133 0.000 0.759 54 Q CB 1.617 30.270 28.738 -0.143 0.000 1.244 54 Q HN 0.354 nan 8.270 nan 0.000 0.464 55 V N 7.344 127.194 119.914 -0.107 0.000 2.458 55 V HA 0.011 3.884 4.120 -0.411 0.000 0.287 55 V C -1.666 174.362 176.094 -0.111 0.000 1.009 55 V CA -0.728 61.514 62.300 -0.097 0.000 1.091 55 V CB 0.695 32.441 31.823 -0.128 0.000 0.960 55 V HN 0.839 nan 8.190 nan 0.000 0.476 56 P HA -0.162 nan 4.420 nan 0.000 0.216 56 P C 1.495 178.753 177.300 -0.070 0.000 1.153 56 P CA 1.464 64.532 63.100 -0.054 0.000 0.858 56 P CB 0.035 31.726 31.700 -0.015 0.000 0.789 57 V N -4.206 115.649 119.914 -0.098 0.000 3.573 57 V HA 0.108 3.982 4.120 -0.411 0.000 0.270 57 V C 0.688 176.738 176.094 -0.074 0.000 1.221 57 V CA 0.783 63.035 62.300 -0.079 0.000 1.163 57 V CB -1.254 30.518 31.823 -0.084 0.000 0.847 57 V HN 0.127 nan 8.190 nan 0.000 0.468 58 N N 0.218 118.866 118.700 -0.088 0.000 2.824 58 N HA 0.301 4.795 4.740 -0.411 0.000 0.224 58 N C -2.661 172.780 175.510 -0.114 0.000 1.418 58 N CA -0.824 52.179 53.050 -0.079 0.000 0.743 58 N CB 1.724 40.172 38.487 -0.065 0.000 1.395 58 N HN 0.016 nan 8.380 nan 0.000 0.548 59 P HA -0.032 nan 4.420 nan 0.000 0.226 59 P C 0.586 177.748 177.300 -0.228 0.000 1.146 59 P CA 0.937 63.937 63.100 -0.167 0.000 0.773 59 P CB 0.305 31.949 31.700 -0.094 0.000 0.772 60 S N -1.220 114.399 115.700 -0.135 0.000 2.527 60 S HA 0.054 4.277 4.470 -0.411 0.000 0.222 60 S C 0.675 175.220 174.600 -0.092 0.000 0.985 60 S CA -0.049 58.111 58.200 -0.066 0.000 0.921 60 S CB -0.370 62.835 63.200 0.009 0.000 0.772 60 S HN 0.074 nan 8.310 nan 0.000 0.529 61 L N 1.780 122.899 121.223 -0.173 0.000 2.289 61 L HA 0.495 4.588 4.340 -0.411 0.000 0.285 61 L C -1.350 175.388 176.870 -0.221 0.000 1.049 61 L CA -0.533 54.260 54.840 -0.079 0.000 0.804 61 L CB 0.315 42.360 42.059 -0.023 0.000 1.195 61 L HN 0.039 nan 8.230 nan 0.000 0.428 62 Y N 4.477 124.832 120.300 0.091 0.000 2.509 62 Y HA 0.598 4.899 4.550 -0.414 0.000 0.341 62 Y C -0.476 175.489 175.900 0.108 0.000 1.038 62 Y CA -0.832 57.322 58.100 0.090 0.000 1.089 62 Y CB 1.731 40.237 38.460 0.075 0.000 1.241 62 Y HN 0.354 nan 8.280 nan 0.000 0.468 63 L N 4.348 125.726 121.223 0.259 0.000 2.296 63 L HA 0.607 4.701 4.340 -0.411 0.000 0.286 63 L C -1.149 175.793 176.870 0.120 0.000 1.023 63 L CA -0.623 54.331 54.840 0.189 0.000 0.812 63 L CB 1.167 43.344 42.059 0.197 0.000 1.223 63 L HN 0.498 nan 8.230 nan 0.000 0.421 64 I N 2.934 123.524 120.570 0.032 0.000 2.647 64 I HA 0.336 4.259 4.170 -0.411 0.000 0.295 64 I C -0.422 175.516 176.117 -0.299 0.000 1.078 64 I CA -0.645 60.520 61.300 -0.225 0.000 1.048 64 I CB 2.123 39.791 38.000 -0.554 0.000 1.239 64 I HN 0.304 nan 8.210 nan 0.000 0.421 65 K N 5.065 125.242 120.400 -0.371 0.000 2.334 65 K HA 0.437 4.510 4.320 -0.411 0.000 0.265 65 K C -1.750 174.562 176.600 -0.480 0.000 1.039 65 K CA -0.250 55.836 56.287 -0.335 0.000 0.920 65 K CB 0.145 32.438 32.500 -0.346 0.000 1.160 65 K HN 0.400 nan 8.250 nan 0.000 0.451 66 Y N 1.905 122.022 120.300 -0.305 0.000 2.320 66 Y HA 0.195 4.490 4.550 -0.424 0.000 0.324 66 Y C 0.360 175.940 175.900 -0.535 0.000 1.190 66 Y CA -0.594 57.207 58.100 -0.498 0.000 1.215 66 Y CB 0.974 38.913 38.460 -0.868 0.000 1.221 66 Y HN 0.567 nan 8.280 nan 0.000 0.486 67 D N 1.289 121.493 120.400 -0.327 0.000 2.458 67 D HA 0.250 4.644 4.640 -0.411 0.000 0.243 67 D C 1.101 177.127 176.300 -0.457 0.000 1.146 67 D CA 1.505 55.324 54.000 -0.302 0.000 0.877 67 D CB 0.951 41.609 40.800 -0.235 0.000 1.176 67 D HN 0.847 nan 8.370 nan 0.000 0.461 68 G N 1.585 110.218 108.800 -0.277 0.000 2.241 68 G HA2 -0.251 3.463 3.960 -0.411 0.000 0.244 68 G HA3 -0.251 3.463 3.960 -0.411 0.000 0.244 68 G C 0.236 175.106 174.900 -0.051 0.000 0.998 68 G CA -0.393 44.558 45.100 -0.249 0.000 0.621 68 G HN 0.478 nan 8.290 nan 0.000 0.519 69 F N 1.064 120.877 119.950 -0.229 0.000 2.436 69 F HA 0.428 4.687 4.527 -0.447 0.000 0.340 69 F C 0.749 176.477 175.800 -0.121 0.000 1.113 69 F CA -1.177 56.690 58.000 -0.222 0.000 1.022 69 F CB 1.641 40.396 39.000 -0.408 0.000 1.128 69 F HN -0.140 nan 8.300 nan 0.000 0.466 70 D N 1.340 121.819 120.400 0.132 0.000 2.305 70 D HA 0.030 4.424 4.640 -0.411 0.000 0.206 70 D C 0.363 176.618 176.300 -0.075 0.000 0.974 70 D CA 0.687 54.714 54.000 0.045 0.000 0.871 70 D CB 0.179 41.090 40.800 0.184 0.000 0.947 70 D HN 0.253 nan 8.370 nan 0.000 0.516 71 C N 1.299 120.529 119.300 -0.117 0.000 2.463 71 C HA 0.379 4.592 4.460 -0.411 0.000 0.380 71 C C 0.818 175.836 174.990 0.046 0.000 1.264 71 C CA -1.018 57.883 59.018 -0.195 0.000 2.161 71 C CB 1.410 29.085 27.740 -0.108 0.000 2.515 71 C HN -0.061 nan 8.230 nan 0.000 0.565 72 V N 3.341 123.253 119.914 -0.003 0.000 2.614 72 V HA 0.130 4.003 4.120 -0.411 0.000 0.291 72 V C -0.403 175.803 176.094 0.187 0.000 1.049 72 V CA 0.150 62.487 62.300 0.062 0.000 1.038 72 V CB 0.269 32.059 31.823 -0.056 0.000 0.980 72 V HN 0.687 nan 8.190 nan 0.000 0.481 73 Y N 1.874 122.163 120.300 -0.019 0.000 2.387 73 Y HA 0.675 4.968 4.550 -0.429 0.000 0.336 73 Y C 0.666 176.632 175.900 0.110 0.000 1.067 73 Y CA -1.032 57.096 58.100 0.046 0.000 1.114 73 Y CB 2.034 40.610 38.460 0.192 0.000 1.208 73 Y HN 0.658 nan 8.280 nan 0.000 0.458 74 G N 4.246 113.179 108.800 0.222 0.000 2.502 74 G HA2 0.652 4.365 3.960 -0.411 0.000 0.311 74 G HA3 0.652 4.365 3.960 -0.411 0.000 0.311 74 G C -1.524 173.552 174.900 0.294 0.000 1.270 74 G CA -0.508 44.726 45.100 0.224 0.000 0.948 74 G HN 0.507 nan 8.290 nan 0.000 0.487 75 L N 1.406 122.824 121.223 0.325 0.000 2.422 75 L HA 0.419 4.513 4.340 -0.411 0.000 0.264 75 L C -0.160 176.894 176.870 0.307 0.000 0.984 75 L CA -0.809 54.233 54.840 0.338 0.000 0.819 75 L CB 3.192 45.480 42.059 0.382 0.000 1.330 75 L HN 0.502 nan 8.230 nan 0.000 0.410 76 E N 3.317 123.666 120.200 0.249 0.000 2.028 76 E HA 0.143 4.246 4.350 -0.411 0.000 0.275 76 E C 0.904 177.624 176.600 0.199 0.000 1.171 76 E CA -0.182 56.352 56.400 0.223 0.000 1.186 76 E CB 0.484 30.269 29.700 0.142 0.000 1.256 76 E HN 0.522 nan 8.360 nan 0.000 0.474 77 L N 1.099 122.458 121.223 0.226 0.000 2.064 77 L HA -0.337 3.756 4.340 -0.411 0.000 0.216 77 L C 1.916 178.794 176.870 0.012 0.000 1.077 77 L CA 1.292 56.162 54.840 0.050 0.000 0.766 77 L CB -0.474 41.537 42.059 -0.080 0.000 0.890 77 L HN 0.446 nan 8.230 nan 0.000 0.435 78 N N -0.113 118.633 118.700 0.078 0.000 2.300 78 N HA -0.108 4.385 4.740 -0.411 0.000 0.179 78 N C 1.672 177.202 175.510 0.033 0.000 1.016 78 N CA 1.102 54.180 53.050 0.047 0.000 0.876 78 N CB 0.010 38.550 38.487 0.088 0.000 0.979 78 N HN 0.484 nan 8.380 nan 0.000 0.432 79 K N 0.176 120.608 120.400 0.052 0.000 2.308 79 K HA 0.047 4.120 4.320 -0.411 0.000 0.197 79 K C 0.156 176.765 176.600 0.017 0.000 1.049 79 K CA -0.075 56.231 56.287 0.033 0.000 0.991 79 K CB 0.395 32.921 32.500 0.043 0.000 0.836 79 K HN -0.003 nan 8.250 nan 0.000 0.500 80 D N 2.605 123.020 120.400 0.026 0.000 2.358 80 D HA -0.053 4.340 4.640 -0.411 0.000 0.258 80 D C 0.786 177.051 176.300 -0.059 0.000 1.223 80 D CA 0.152 54.158 54.000 0.009 0.000 0.886 80 D CB 0.963 41.806 40.800 0.072 0.000 1.120 80 D HN 0.277 nan 8.370 nan 0.000 0.482 81 E N 3.276 123.427 120.200 -0.082 0.000 2.338 81 E HA -0.175 3.929 4.350 -0.411 0.000 0.197 81 E C 1.191 177.667 176.600 -0.207 0.000 1.007 81 E CA 0.556 56.885 56.400 -0.118 0.000 0.849 81 E CB 0.038 29.680 29.700 -0.097 0.000 0.774 81 E HN 0.383 nan 8.360 nan 0.000 0.506 82 R N 0.732 121.048 120.500 -0.307 0.000 2.235 82 R HA 0.059 4.153 4.340 -0.411 0.000 0.213 82 R C 0.114 176.099 176.300 -0.525 0.000 1.059 82 R CA 0.424 56.157 56.100 -0.612 0.000 0.997 82 R CB 0.254 29.894 30.300 -1.101 0.000 0.884 82 R HN 0.028 nan 8.270 nan 0.000 0.462 83 V N 1.913 121.662 119.914 -0.276 0.000 2.364 83 V HA 0.157 4.031 4.120 -0.411 0.000 0.272 83 V C 0.042 176.049 176.094 -0.145 0.000 1.036 83 V CA -0.400 61.772 62.300 -0.213 0.000 0.880 83 V CB 1.285 32.937 31.823 -0.284 0.000 0.991 83 V HN 0.217 nan 8.190 nan 0.000 0.460 84 S N 3.458 119.114 115.700 -0.074 0.000 2.599 84 S HA 0.792 5.015 4.470 -0.411 0.000 0.294 84 S C 0.333 174.943 174.600 0.017 0.000 1.094 84 S CA -0.218 57.959 58.200 -0.040 0.000 0.931 84 S CB 1.948 65.117 63.200 -0.052 0.000 1.093 84 S HN 2.264 nan 8.310 nan 0.000 0.488 85 A N 0.273 123.097 122.820 0.007 0.000 2.640 85 A HA -0.144 3.929 4.320 -0.411 0.000 0.300 85 A C 0.114 177.729 177.584 0.052 0.000 1.499 85 A CA 0.389 52.440 52.037 0.023 0.000 0.759 85 A CB -2.327 16.687 19.000 0.023 0.000 1.048 85 A HN 1.414 nan 8.150 nan 0.000 0.450 86 L N 0.439 121.687 121.223 0.041 0.000 2.513 86 L HA 0.436 4.529 4.340 -0.411 0.000 0.272 86 L C 0.460 177.352 176.870 0.036 0.000 1.187 86 L CA 1.226 56.100 54.840 0.057 0.000 0.895 86 L CB 0.081 42.136 42.059 -0.007 0.000 1.147 86 L HN 0.518 nan 8.230 nan 0.000 0.483 87 E N 3.399 123.629 120.200 0.049 0.000 2.356 87 E HA 0.507 4.610 4.350 -0.411 0.000 0.275 87 E C -1.317 175.293 176.600 0.015 0.000 0.904 87 E CA -1.071 55.343 56.400 0.023 0.000 0.757 87 E CB 2.108 31.821 29.700 0.023 0.000 1.232 87 E HN 0.431 nan 8.360 nan 0.000 0.442 88 V N 0.277 120.192 119.914 0.001 0.000 2.465 88 V HA 0.481 4.354 4.120 -0.411 0.000 0.279 88 V C -0.021 176.070 176.094 -0.005 0.000 1.045 88 V CA -0.763 61.532 62.300 -0.007 0.000 0.938 88 V CB 0.271 32.086 31.823 -0.014 0.000 0.986 88 V HN 0.531 nan 8.190 nan 0.000 0.467 89 L N 4.336 125.554 121.223 -0.009 0.000 2.448 89 L HA 0.548 4.641 4.340 -0.411 0.000 0.258 89 L C -1.944 174.918 176.870 -0.013 0.000 1.104 89 L CA -1.897 52.937 54.840 -0.010 0.000 0.800 89 L CB 0.931 42.981 42.059 -0.015 0.000 1.241 89 L HN 0.449 nan 8.230 nan 0.000 0.472 90 P HA -0.004 nan 4.420 nan 0.000 0.267 90 P C -1.152 176.140 177.300 -0.014 0.000 1.200 90 P CA -0.165 62.929 63.100 -0.010 0.000 0.772 90 P CB 0.293 31.988 31.700 -0.008 0.000 0.855 91 D N 1.582 121.974 120.400 -0.012 0.000 2.419 91 D HA 0.020 4.414 4.640 -0.411 0.000 0.236 91 D C 0.841 177.132 176.300 -0.015 0.000 1.165 91 D CA 0.401 54.392 54.000 -0.015 0.000 0.882 91 D CB 0.511 41.304 40.800 -0.011 0.000 1.201 91 D HN 0.369 nan 8.370 nan 0.000 0.443 92 R N -0.468 120.020 120.500 -0.019 0.000 2.553 92 R HA 0.634 4.728 4.340 -0.411 0.000 0.263 92 R C -0.911 175.384 176.300 -0.008 0.000 1.066 92 R CA -0.902 55.188 56.100 -0.016 0.000 1.135 92 R CB 0.595 30.877 30.300 -0.029 0.000 1.148 92 R HN 0.099 nan 8.270 nan 0.000 0.558 93 V N 0.805 120.720 119.914 0.002 0.000 2.495 93 V HA 0.596 4.470 4.120 -0.411 0.000 0.298 93 V C 0.002 176.105 176.094 0.015 0.000 1.031 93 V CA -0.727 61.577 62.300 0.006 0.000 0.871 93 V CB 1.251 33.080 31.823 0.010 0.000 0.988 93 V HN 0.995 nan 8.190 nan 0.000 0.432 94 A N 3.307 126.133 122.820 0.010 0.000 2.281 94 A HA 0.810 4.884 4.320 -0.411 0.000 0.329 94 A C 0.181 177.775 177.584 0.017 0.000 1.122 94 A CA -0.497 51.550 52.037 0.018 0.000 0.850 94 A CB 0.917 19.918 19.000 0.002 0.000 1.207 94 A HN 0.704 nan 8.150 nan 0.000 0.495 95 T N 0.984 115.551 114.554 0.022 0.000 2.743 95 T HA 0.283 4.387 4.350 -0.411 0.000 0.293 95 T C 1.383 176.080 174.700 -0.005 0.000 0.945 95 T CA 0.350 62.457 62.100 0.011 0.000 1.030 95 T CB 1.393 70.270 68.868 0.016 0.000 0.912 95 T HN 0.730 nan 8.240 nan 0.000 0.483 96 S N 3.030 118.725 115.700 -0.008 0.000 2.357 96 S HA 0.014 4.238 4.470 -0.411 0.000 0.221 96 S C 0.703 175.289 174.600 -0.025 0.000 1.031 96 S CA 0.776 58.966 58.200 -0.017 0.000 0.982 96 S CB 0.116 63.309 63.200 -0.013 0.000 0.853 96 S HN 0.527 nan 8.310 nan 0.000 0.458 97 R N 1.108 121.596 120.500 -0.021 0.000 2.467 97 R HA 0.375 4.469 4.340 -0.411 0.000 0.299 97 R C -0.908 175.379 176.300 -0.022 0.000 1.120 97 R CA -0.346 55.738 56.100 -0.027 0.000 0.940 97 R CB 0.871 31.159 30.300 -0.021 0.000 1.161 97 R HN 0.386 nan 8.270 nan 0.000 0.506 98 I N 2.460 123.012 120.570 -0.031 0.000 2.813 98 I HA -0.067 3.856 4.170 -0.411 0.000 0.287 98 I C 0.818 176.928 176.117 -0.011 0.000 1.196 98 I CA 0.498 61.786 61.300 -0.020 0.000 1.421 98 I CB 0.827 38.810 38.000 -0.028 0.000 1.365 98 I HN 0.651 nan 8.210 nan 0.000 0.591 99 S N 4.782 120.482 115.700 0.001 0.000 2.632 99 S HA 0.157 4.380 4.470 -0.411 0.000 0.267 99 S C 0.058 174.664 174.600 0.010 0.000 1.276 99 S CA -0.549 57.656 58.200 0.007 0.000 0.998 99 S CB 1.162 64.368 63.200 0.010 0.000 0.953 99 S HN 0.795 nan 8.310 nan 0.000 0.547 100 D N -0.096 120.316 120.400 0.019 0.000 2.686 100 D HA -0.186 4.208 4.640 -0.411 0.000 0.235 100 D C 1.031 177.333 176.300 0.004 0.000 1.160 100 D CA 0.838 54.850 54.000 0.019 0.000 0.645 100 D CB -1.207 39.587 40.800 -0.010 0.000 1.039 100 D HN 0.758 nan 8.370 nan 0.000 0.423 101 A N -0.185 122.620 122.820 -0.024 0.000 1.969 101 A HA -0.207 3.866 4.320 -0.411 0.000 0.218 101 A C 1.875 179.368 177.584 -0.153 0.000 1.169 101 A CA 1.154 53.132 52.037 -0.099 0.000 0.635 101 A CB -0.229 18.669 19.000 -0.170 0.000 0.810 101 A HN 0.532 nan 8.150 nan 0.000 0.445 102 H N -1.087 117.971 119.070 -0.020 0.000 2.326 102 H HA -0.105 4.205 4.556 -0.411 0.000 0.301 102 H C 2.123 177.423 175.328 -0.047 0.000 1.081 102 H CA 1.831 57.864 56.048 -0.026 0.000 1.334 102 H CB -0.378 29.369 29.762 -0.025 0.000 1.385 102 H HN 0.470 nan 8.280 nan 0.000 0.504 103 L N 1.185 122.423 121.223 0.024 0.000 2.083 103 L HA -0.056 4.037 4.340 -0.411 0.000 0.209 103 L C 2.523 179.325 176.870 -0.113 0.000 1.083 103 L CA 1.792 56.563 54.840 -0.115 0.000 0.752 103 L CB -0.777 41.127 42.059 -0.257 0.000 0.899 103 L HN 0.145 nan 8.230 nan 0.000 0.433 104 A N -0.654 122.156 122.820 -0.017 0.000 1.902 104 A HA -0.207 3.867 4.320 -0.411 0.000 0.217 104 A C 1.967 179.639 177.584 0.148 0.000 1.181 104 A CA 1.894 54.027 52.037 0.160 0.000 0.623 104 A CB -0.840 18.305 19.000 0.243 0.000 0.818 104 A HN 0.531 nan 8.150 nan 0.000 0.443 105 D N -0.679 119.745 120.400 0.041 0.000 2.117 105 D HA -0.071 4.323 4.640 -0.411 0.000 0.198 105 D C 2.014 178.330 176.300 0.028 0.000 0.982 105 D CA 1.779 55.793 54.000 0.023 0.000 0.828 105 D CB -0.797 39.987 40.800 -0.026 0.000 0.967 105 D HN 0.360 nan 8.370 nan 0.000 0.464 106 T N 0.645 115.205 114.554 0.010 0.000 2.759 106 T HA -0.144 3.960 4.350 -0.411 0.000 0.269 106 T C 2.013 176.705 174.700 -0.013 0.000 1.042 106 T CA 0.939 63.039 62.100 -0.000 0.000 1.140 106 T CB -0.183 68.676 68.868 -0.014 0.000 0.864 106 T HN 0.151 nan 8.240 nan 0.000 0.455 107 M N 0.375 119.952 119.600 -0.039 0.000 2.213 107 M HA 0.011 4.245 4.480 -0.411 0.000 0.263 107 M C 0.071 176.379 176.300 0.012 0.000 1.062 107 M CA 0.673 55.937 55.300 -0.061 0.000 1.105 107 M CB -0.249 32.237 32.600 -0.189 0.000 1.385 107 M HN 0.105 nan 8.290 nan 0.000 0.417 108 I N 1.490 122.100 120.570 0.068 0.000 2.752 108 I HA -0.038 3.886 4.170 -0.411 0.000 0.286 108 I C 1.445 177.597 176.117 0.059 0.000 1.180 108 I CA 0.890 62.245 61.300 0.092 0.000 1.404 108 I CB -1.113 36.940 38.000 0.088 0.000 1.389 108 I HN 0.629 nan 8.210 nan 0.000 0.549 109 G N 5.416 114.256 108.800 0.066 0.000 2.176 109 G HA2 -0.217 3.496 3.960 -0.411 0.000 0.253 109 G HA3 -0.217 3.496 3.960 -0.411 0.000 0.253 109 G C 0.414 175.338 174.900 0.040 0.000 0.979 109 G CA -0.319 44.811 45.100 0.051 0.000 0.641 109 G HN 0.486 nan 8.290 nan 0.000 0.530 110 K N 0.743 121.163 120.400 0.034 0.000 2.144 110 K HA 0.718 4.792 4.320 -0.411 0.000 0.270 110 K C 0.630 177.247 176.600 0.028 0.000 1.005 110 K CA 0.233 56.535 56.287 0.025 0.000 0.932 110 K CB 1.501 34.008 32.500 0.011 0.000 1.021 110 K HN 0.625 nan 8.250 nan 0.000 0.462 111 A N 1.839 124.678 122.820 0.031 0.000 2.354 111 A HA 0.492 4.566 4.320 -0.411 0.000 0.269 111 A C 0.069 177.676 177.584 0.038 0.000 1.109 111 A CA -0.464 51.597 52.037 0.039 0.000 0.800 111 A CB 0.242 19.267 19.000 0.041 0.000 1.045 111 A HN 0.525 nan 8.150 nan 0.000 0.489 112 V N -0.658 119.287 119.914 0.052 0.000 3.181 112 V HA 0.753 4.627 4.120 -0.411 0.000 0.308 112 V C -0.883 175.278 176.094 0.112 0.000 1.214 112 V CA -0.943 61.390 62.300 0.055 0.000 1.053 112 V CB 2.017 33.848 31.823 0.013 0.000 1.069 112 V HN 0.829 nan 8.190 nan 0.000 0.441 113 E N 1.413 121.677 120.200 0.107 0.000 2.182 113 E HA 0.389 4.492 4.350 -0.411 0.000 0.258 113 E C -1.644 175.067 176.600 0.185 0.000 0.879 113 E CA -0.624 55.875 56.400 0.164 0.000 0.754 113 E CB 1.691 31.454 29.700 0.106 0.000 1.162 113 E HN 0.787 nan 8.360 nan 0.000 0.419 114 H N 3.014 122.194 119.070 0.184 0.000 2.519 114 H HA 0.305 4.611 4.556 -0.417 0.000 0.316 114 H C -0.887 174.441 175.328 -0.000 0.000 1.065 114 H CA -0.791 55.301 56.048 0.073 0.000 1.264 114 H CB 0.916 30.847 29.762 0.280 0.000 1.413 114 H HN 0.422 nan 8.280 nan 0.000 0.465 115 M N 5.418 125.046 119.600 0.046 0.000 2.188 115 M HA 0.351 4.584 4.480 -0.411 0.000 0.357 115 M C -1.658 174.400 176.300 -0.403 0.000 1.204 115 M CA 0.116 55.361 55.300 -0.092 0.000 1.095 115 M CB 0.038 32.594 32.600 -0.073 0.000 1.604 115 M HN 0.393 nan 8.290 nan 0.000 0.464 116 F N 1.593 121.377 119.950 -0.276 0.000 2.593 116 F HA 0.490 4.708 4.527 -0.516 0.000 0.320 116 F C 0.098 175.763 175.800 -0.225 0.000 1.060 116 F CA -0.693 57.100 58.000 -0.345 0.000 0.940 116 F CB 1.705 40.387 39.000 -0.530 0.000 1.268 116 F HN 0.473 nan 8.300 nan 0.000 0.475 117 E N 0.633 120.850 120.200 0.028 0.000 2.266 117 E HA 0.423 4.526 4.350 -0.411 0.000 0.277 117 E C -0.573 176.014 176.600 -0.022 0.000 1.018 117 E CA -0.295 56.099 56.400 -0.010 0.000 0.840 117 E CB 1.487 31.177 29.700 -0.017 0.000 1.082 117 E HN 0.634 nan 8.360 nan 0.000 0.395 118 T N 0.742 115.278 114.554 -0.029 0.000 2.849 118 T HA 0.137 4.241 4.350 -0.411 0.000 0.272 118 T C 0.940 175.623 174.700 -0.027 0.000 1.046 118 T CA -0.980 61.096 62.100 -0.041 0.000 0.983 118 T CB 0.237 69.085 68.868 -0.033 0.000 1.721 118 T HN 0.404 nan 8.240 nan 0.000 0.594 119 E N 1.525 121.711 120.200 -0.022 0.000 2.424 119 E HA -0.305 3.799 4.350 -0.411 0.000 0.227 119 E C 1.005 177.600 176.600 -0.009 0.000 0.859 119 E CA 1.957 58.349 56.400 -0.013 0.000 0.971 119 E CB -0.598 29.099 29.700 -0.006 0.000 1.027 119 E HN 0.784 nan 8.360 nan 0.000 0.536 120 D N 0.648 121.045 120.400 -0.006 0.000 2.433 120 D HA 0.180 4.574 4.640 -0.411 0.000 0.211 120 D C 0.168 176.464 176.300 -0.006 0.000 1.114 120 D CA 0.716 54.713 54.000 -0.005 0.000 0.837 120 D CB 0.800 41.599 40.800 -0.002 0.000 0.984 120 D HN 0.274 nan 8.370 nan 0.000 0.505 121 G N -0.182 108.613 108.800 -0.007 0.000 2.368 121 G HA2 0.389 4.102 3.960 -0.411 0.000 0.293 121 G HA3 0.389 4.102 3.960 -0.411 0.000 0.293 121 G C -1.083 173.812 174.900 -0.008 0.000 1.467 121 G CA 0.073 45.168 45.100 -0.008 0.000 0.804 121 G HN 0.566 nan 8.290 nan 0.000 0.535 122 S N -0.794 114.900 115.700 -0.009 0.000 3.099 122 S HA -0.056 4.168 4.470 -0.411 0.000 0.855 122 S C -0.726 173.869 174.600 -0.008 0.000 1.015 122 S CA 0.246 58.442 58.200 -0.006 0.000 1.280 122 S CB -0.675 62.525 63.200 -0.000 0.000 0.907 122 S HN 1.290 nan 8.310 nan 0.000 0.246 123 K N 1.879 122.276 120.400 -0.006 0.000 2.297 123 K HA 0.463 4.537 4.320 -0.411 0.000 0.286 123 K C -0.302 176.308 176.600 0.017 0.000 1.053 123 K CA -0.522 55.763 56.287 -0.005 0.000 0.940 123 K CB 0.716 33.209 32.500 -0.011 0.000 1.019 123 K HN 0.717 nan 8.250 nan 0.000 0.475 124 D N 1.908 122.319 120.400 0.017 0.000 2.192 124 D HA 0.117 4.511 4.640 -0.411 0.000 0.246 124 D C -1.045 175.313 176.300 0.097 0.000 1.042 124 D CA -0.373 53.658 54.000 0.052 0.000 0.847 124 D CB 1.140 41.928 40.800 -0.020 0.000 1.186 124 D HN 0.495 nan 8.370 nan 0.000 0.461 125 E N 3.295 123.617 120.200 0.203 0.000 2.185 125 E HA 0.307 4.410 4.350 -0.411 0.000 0.261 125 E C -1.252 175.624 176.600 0.460 0.000 0.879 125 E CA -0.824 55.726 56.400 0.250 0.000 0.756 125 E CB 0.762 30.555 29.700 0.155 0.000 1.152 125 E HN 0.314 nan 8.360 nan 0.000 0.416 126 W N 3.340 124.701 121.300 0.101 0.000 2.520 126 W HA 0.415 4.849 4.660 -0.376 0.000 0.323 126 W C 0.161 176.826 176.519 0.244 0.000 1.062 126 W CA -1.063 56.342 57.345 0.101 0.000 1.215 126 W CB 1.258 30.650 29.460 -0.113 0.000 1.340 126 W HN 0.450 nan 8.180 nan 0.000 0.516 127 R N 1.788 122.475 120.500 0.311 0.000 2.390 127 R HA 0.672 4.766 4.340 -0.411 0.000 0.291 127 R C 0.240 176.733 176.300 0.322 0.000 1.070 127 R CA 0.353 56.600 56.100 0.245 0.000 1.014 127 R CB 0.471 30.837 30.300 0.110 0.000 1.007 127 R HN 0.656 nan 8.270 nan 0.000 0.466 128 G N 2.034 110.977 108.800 0.238 0.000 2.650 128 G HA2 0.440 4.154 3.960 -0.411 0.000 0.310 128 G HA3 0.440 4.154 3.960 -0.411 0.000 0.310 128 G C -1.645 173.272 174.900 0.028 0.000 1.270 128 G CA -0.686 44.470 45.100 0.094 0.000 0.810 128 G HN 0.591 nan 8.290 nan 0.000 0.493 129 M N 0.743 120.320 119.600 -0.039 0.000 2.324 129 M HA 0.527 4.761 4.480 -0.411 0.000 0.288 129 M C -1.466 174.847 176.300 0.020 0.000 1.097 129 M CA -0.670 54.637 55.300 0.011 0.000 0.928 129 M CB 2.150 34.777 32.600 0.045 0.000 1.648 129 M HN 0.307 nan 8.290 nan 0.000 0.460 130 V N 6.322 126.262 119.914 0.044 0.000 2.408 130 V HA 0.135 4.008 4.120 -0.411 0.000 0.267 130 V C 0.837 177.021 176.094 0.150 0.000 1.047 130 V CA -0.010 62.347 62.300 0.096 0.000 0.937 130 V CB 0.816 32.666 31.823 0.044 0.000 0.999 130 V HN 0.920 nan 8.190 nan 0.000 0.472 131 L N 4.164 125.524 121.223 0.228 0.000 2.202 131 L HA 0.516 4.609 4.340 -0.411 0.000 0.205 131 L C 0.940 177.952 176.870 0.237 0.000 1.083 131 L CA 1.137 56.126 54.840 0.249 0.000 0.790 131 L CB -0.146 42.134 42.059 0.368 0.000 0.942 131 L HN 0.790 nan 8.230 nan 0.000 0.452 132 A N -0.717 122.271 122.820 0.281 0.000 2.489 132 A HA 0.531 4.604 4.320 -0.411 0.000 0.293 132 A C -1.375 176.239 177.584 0.049 0.000 1.004 132 A CA -0.798 51.331 52.037 0.153 0.000 0.626 132 A CB 0.600 19.672 19.000 0.119 0.000 1.345 132 A HN -0.021 nan 8.150 nan 0.000 0.447 133 R N 0.660 121.067 120.500 -0.154 0.000 2.438 133 R HA 0.632 4.726 4.340 -0.411 0.000 0.287 133 R C 0.409 176.421 176.300 -0.481 0.000 1.077 133 R CA 0.756 56.588 56.100 -0.445 0.000 1.034 133 R CB 0.791 30.836 30.300 -0.426 0.000 0.993 133 R HN 1.609 nan 8.270 nan 0.000 0.459 134 A N 6.134 128.624 122.820 -0.549 0.000 2.445 134 A HA 0.394 4.467 4.320 -0.411 0.000 0.242 134 A C -2.122 175.215 177.584 -0.412 0.000 1.075 134 A CA -1.217 50.380 52.037 -0.733 0.000 0.777 134 A CB -0.184 18.576 19.000 -0.399 0.000 1.013 134 A HN 0.679 nan 8.150 nan 0.000 0.493 135 P HA 0.390 nan 4.420 nan 0.000 0.274 135 P C 0.929 178.159 177.300 -0.116 0.000 1.237 135 P CA 0.224 63.228 63.100 -0.159 0.000 0.793 135 P CB 0.745 32.404 31.700 -0.070 0.000 0.977 136 V N -0.995 118.870 119.914 -0.083 0.000 0.497 136 V HA -0.329 3.545 4.120 -0.411 0.000 0.092 136 V C 0.915 176.972 176.094 -0.061 0.000 2.331 136 V CA 2.173 64.434 62.300 -0.065 0.000 3.613 136 V CB -2.054 29.733 31.823 -0.061 0.000 0.899 136 V HN 0.609 nan 8.190 nan 0.000 0.942 137 M N 1.656 121.209 119.600 -0.078 0.000 2.589 137 M HA 0.266 4.500 4.480 -0.411 0.000 0.340 137 M C 1.087 177.438 176.300 0.084 0.000 1.308 137 M CA 0.357 55.653 55.300 -0.006 0.000 1.332 137 M CB 0.082 32.554 32.600 -0.214 0.000 1.219 137 M HN 0.407 nan 8.290 nan 0.000 0.467 138 N N 0.928 119.646 118.700 0.031 0.000 2.430 138 N HA -0.132 4.361 4.740 -0.411 0.000 0.186 138 N C 1.157 176.626 175.510 -0.069 0.000 1.032 138 N CA 1.472 54.494 53.050 -0.047 0.000 0.893 138 N CB 0.395 38.854 38.487 -0.047 0.000 0.957 138 N HN 0.652 nan 8.380 nan 0.000 0.442 139 T N -3.571 111.022 114.554 0.064 0.000 3.105 139 T HA 0.136 4.240 4.350 -0.411 0.000 0.253 139 T C -0.137 174.522 174.700 -0.068 0.000 1.047 139 T CA -0.567 61.519 62.100 -0.024 0.000 0.944 139 T CB -0.179 68.672 68.868 -0.030 0.000 1.016 139 T HN 0.105 nan 8.240 nan 0.000 0.544 140 W N 0.807 122.039 121.300 -0.114 0.000 2.578 140 W HA 0.718 5.067 4.660 -0.518 0.000 0.346 140 W C -0.825 175.595 176.519 -0.165 0.000 1.075 140 W CA -1.631 55.730 57.345 0.026 0.000 1.233 140 W CB 0.741 30.221 29.460 0.033 0.000 1.358 140 W HN -0.073 nan 8.180 nan 0.000 0.574 141 F N 0.678 120.792 119.950 0.274 0.000 2.551 141 F HA 0.390 4.660 4.527 -0.428 0.000 0.316 141 F C -0.439 175.551 175.800 0.318 0.000 1.089 141 F CA -1.709 56.399 58.000 0.181 0.000 0.915 141 F CB 0.962 40.045 39.000 0.139 0.000 1.186 141 F HN 0.150 nan 8.300 nan 0.000 0.456 142 Y N 3.588 124.103 120.300 0.358 0.000 2.335 142 Y HA 0.541 4.834 4.550 -0.429 0.000 0.331 142 Y C 0.140 176.208 175.900 0.279 0.000 1.094 142 Y CA -0.557 57.716 58.100 0.288 0.000 1.253 142 Y CB 1.252 39.881 38.460 0.281 0.000 1.203 142 Y HN 0.471 nan 8.280 nan 0.000 0.508 143 I N 2.365 123.174 120.570 0.398 0.000 2.827 143 I HA 0.406 4.329 4.170 -0.411 0.000 0.298 143 I C -1.208 174.943 176.117 0.057 0.000 1.235 143 I CA -0.188 61.231 61.300 0.198 0.000 1.021 143 I CB 2.662 40.784 38.000 0.203 0.000 1.259 143 I HN 0.574 nan 8.210 nan 0.000 0.427 144 T N 3.867 118.327 114.554 -0.157 0.000 2.865 144 T HA 0.682 4.786 4.350 -0.411 0.000 0.294 144 T C -1.774 172.642 174.700 -0.474 0.000 1.119 144 T CA -0.237 61.772 62.100 -0.152 0.000 1.007 144 T CB 1.178 70.063 68.868 0.028 0.000 1.225 144 T HN 0.440 nan 8.240 nan 0.000 0.515 145 Y N 0.547 120.959 120.300 0.186 0.000 2.536 145 Y HA 0.352 4.623 4.550 -0.465 0.000 0.347 145 Y C 1.645 177.571 175.900 0.044 0.000 1.000 145 Y CA -0.984 57.197 58.100 0.135 0.000 1.051 145 Y CB 1.553 40.135 38.460 0.204 0.000 1.259 145 Y HN 0.820 nan 8.280 nan 0.000 0.468 146 E N 0.560 120.840 120.200 0.133 0.000 2.110 146 E HA -0.162 3.942 4.350 -0.411 0.000 0.193 146 E C 0.676 177.243 176.600 -0.055 0.000 0.988 146 E CA 1.601 58.023 56.400 0.035 0.000 0.804 146 E CB -0.095 29.605 29.700 0.001 0.000 0.745 146 E HN 0.633 nan 8.360 nan 0.000 0.458 147 K N -0.020 120.230 120.400 -0.249 0.000 2.459 147 K HA 0.032 4.106 4.320 -0.411 0.000 0.193 147 K C -0.118 176.314 176.600 -0.280 0.000 1.030 147 K CA 0.612 56.642 56.287 -0.430 0.000 1.026 147 K CB 0.345 32.262 32.500 -0.971 0.000 0.809 147 K HN 0.034 nan 8.250 nan 0.000 0.504 148 D N 0.188 120.565 120.400 -0.038 0.000 2.445 148 D HA 0.058 4.451 4.640 -0.411 0.000 0.236 148 D C -2.633 173.825 176.300 0.264 0.000 1.315 148 D CA -1.762 52.344 54.000 0.176 0.000 0.924 148 D CB 1.198 42.245 40.800 0.412 0.000 1.447 148 D HN -0.155 nan 8.370 nan 0.000 0.532 149 P HA 0.043 nan 4.420 nan 0.000 0.249 149 P C 0.224 177.484 177.300 -0.067 0.000 1.686 149 P CA -0.026 63.160 63.100 0.142 0.000 0.873 149 P CB -0.175 31.698 31.700 0.289 0.000 1.828 150 V N -2.423 117.447 119.914 -0.073 0.000 3.096 150 V HA 0.513 4.387 4.120 -0.411 0.000 0.319 150 V C -0.086 175.956 176.094 -0.088 0.000 1.103 150 V CA -1.737 60.378 62.300 -0.308 0.000 1.016 150 V CB 1.711 33.228 31.823 -0.509 0.000 1.090 150 V HN -0.081 nan 8.190 nan 0.000 0.449 151 L N 2.375 123.444 121.223 -0.257 0.000 2.315 151 L HA 0.505 4.599 4.340 -0.411 0.000 0.283 151 L C -0.859 175.945 176.870 -0.110 0.000 1.089 151 L CA 0.292 54.977 54.840 -0.259 0.000 0.833 151 L CB -0.562 41.121 42.059 -0.625 0.000 1.170 151 L HN 0.699 nan 8.230 nan 0.000 0.442 152 Y N 4.747 125.060 120.300 0.022 0.000 2.567 152 Y HA 0.686 4.829 4.550 -0.678 0.000 0.333 152 Y C 0.127 176.109 175.900 0.136 0.000 1.106 152 Y CA -0.679 57.481 58.100 0.100 0.000 1.157 152 Y CB 1.832 40.476 38.460 0.307 0.000 1.277 152 Y HN 0.464 nan 8.280 nan 0.000 0.490 153 M N 1.889 121.604 119.600 0.191 0.000 2.271 153 M HA 0.448 4.682 4.480 -0.411 0.000 0.285 153 M C -2.028 174.426 176.300 0.256 0.000 1.059 153 M CA -0.315 55.188 55.300 0.338 0.000 0.940 153 M CB 2.053 34.841 32.600 0.313 0.000 1.636 153 M HN 0.685 nan 8.290 nan 0.000 0.460 154 Y N 0.515 121.239 120.300 0.707 0.000 2.571 154 Y HA 0.276 5.168 4.550 0.571 0.000 0.341 154 Y C -0.513 175.457 175.900 0.116 0.000 1.076 154 Y CA -1.016 57.351 58.100 0.445 0.000 1.029 154 Y CB 2.058 40.750 38.460 0.386 0.000 1.308 154 Y HN 0.464 nan 8.280 nan 0.000 0.461 155 Q N 2.780 122.424 119.800 -0.261 0.000 2.664 155 Q HA 0.214 4.308 4.340 -0.411 0.000 0.223 155 Q C 0.673 176.624 176.000 -0.082 0.000 1.298 155 Q CA -0.056 55.530 55.803 -0.362 0.000 0.965 155 Q CB 0.212 28.512 28.738 -0.730 0.000 1.510 155 Q HN 0.696 nan 8.270 nan 0.000 0.567 156 L N 0.816 122.034 121.223 -0.008 0.000 2.261 156 L HA -0.233 3.860 4.340 -0.411 0.000 0.216 156 L C 1.804 178.527 176.870 -0.246 0.000 1.114 156 L CA 0.953 55.647 54.840 -0.242 0.000 0.777 156 L CB -0.311 41.411 42.059 -0.562 0.000 0.910 156 L HN 0.642 nan 8.230 nan 0.000 0.440 157 L N -0.619 120.504 121.223 -0.167 0.000 2.141 157 L HA -0.205 3.888 4.340 -0.411 0.000 0.209 157 L C 2.125 178.978 176.870 -0.028 0.000 1.094 157 L CA 0.969 55.751 54.840 -0.096 0.000 0.763 157 L CB -0.587 41.459 42.059 -0.022 0.000 0.908 157 L HN 0.277 nan 8.230 nan 0.000 0.437 158 D N 0.332 120.697 120.400 -0.058 0.000 2.097 158 D HA -0.167 4.226 4.640 -0.411 0.000 0.197 158 D C 1.727 177.994 176.300 -0.055 0.000 0.984 158 D CA 1.334 55.302 54.000 -0.054 0.000 0.826 158 D CB -0.267 40.484 40.800 -0.082 0.000 0.973 158 D HN 0.325 nan 8.370 nan 0.000 0.460 159 D N -0.652 119.698 120.400 -0.082 0.000 2.117 159 D HA -0.168 4.225 4.640 -0.411 0.000 0.197 159 D C 1.798 178.050 176.300 -0.080 0.000 0.987 159 D CA 0.713 54.650 54.000 -0.105 0.000 0.829 159 D CB -0.295 40.421 40.800 -0.140 0.000 0.961 159 D HN 0.255 nan 8.370 nan 0.000 0.460 160 Y N 1.560 121.749 120.300 -0.186 0.000 2.089 160 Y HA -0.205 4.095 4.550 -0.417 0.000 0.282 160 Y C 1.861 177.695 175.900 -0.111 0.000 1.139 160 Y CA 1.599 59.604 58.100 -0.159 0.000 1.123 160 Y CB 0.046 38.403 38.460 -0.171 0.000 0.980 160 Y HN -0.204 nan 8.280 nan 0.000 0.493 161 K N 0.102 120.563 120.400 0.101 0.000 2.152 161 K HA -0.205 3.869 4.320 -0.411 0.000 0.206 161 K C 1.611 178.171 176.600 -0.065 0.000 1.048 161 K CA 1.856 58.156 56.287 0.023 0.000 0.933 161 K CB -0.179 32.346 32.500 0.041 0.000 0.721 161 K HN 0.508 nan 8.250 nan 0.000 0.447 162 E N -0.496 119.657 120.200 -0.079 0.000 2.502 162 E HA 0.008 4.112 4.350 -0.411 0.000 0.194 162 E C 0.697 177.223 176.600 -0.123 0.000 1.062 162 E CA 0.285 56.630 56.400 -0.091 0.000 0.867 162 E CB 0.360 30.009 29.700 -0.086 0.000 0.888 162 E HN 0.491 nan 8.360 nan 0.000 0.510 163 G N 2.051 110.745 108.800 -0.177 0.000 2.143 163 G HA2 -0.235 3.479 3.960 -0.411 0.000 0.248 163 G HA3 -0.235 3.479 3.960 -0.411 0.000 0.248 163 G C 0.310 175.107 174.900 -0.171 0.000 0.991 163 G CA 0.394 45.373 45.100 -0.201 0.000 0.689 163 G HN 0.241 nan 8.290 nan 0.000 0.522 164 D N -0.684 119.620 120.400 -0.160 0.000 2.363 164 D HA 0.275 4.669 4.640 -0.411 0.000 0.214 164 D C 0.471 176.710 176.300 -0.101 0.000 1.093 164 D CA 0.133 54.057 54.000 -0.128 0.000 0.837 164 D CB 0.767 41.474 40.800 -0.155 0.000 0.948 164 D HN 0.401 nan 8.370 nan 0.000 0.507 165 L N 0.980 122.108 121.223 -0.158 0.000 2.415 165 L HA 0.364 4.458 4.340 -0.411 0.000 0.268 165 L C -0.920 175.884 176.870 -0.110 0.000 0.984 165 L CA -0.432 54.319 54.840 -0.148 0.000 0.853 165 L CB 1.300 43.252 42.059 -0.178 0.000 1.215 165 L HN -0.335 nan 8.230 nan 0.000 0.419 166 R N 5.046 125.512 120.500 -0.057 0.000 2.393 166 R HA 0.625 4.719 4.340 -0.411 0.000 0.310 166 R C -0.795 175.518 176.300 0.022 0.000 0.968 166 R CA -0.580 55.501 56.100 -0.032 0.000 0.867 166 R CB 1.692 31.972 30.300 -0.033 0.000 1.124 166 R HN 0.569 nan 8.270 nan 0.000 0.450 167 I N 4.328 124.933 120.570 0.059 0.000 2.371 167 I HA 0.195 4.118 4.170 -0.411 0.000 0.290 167 I C 0.203 176.343 176.117 0.039 0.000 1.028 167 I CA -0.085 61.248 61.300 0.055 0.000 1.345 167 I CB 0.831 38.879 38.000 0.080 0.000 1.407 167 I HN 0.334 nan 8.210 nan 0.000 0.501 168 M N 7.107 126.727 119.600 0.033 0.000 2.705 168 M HA 0.506 4.740 4.480 -0.411 0.000 0.311 168 M C -2.469 173.847 176.300 0.027 0.000 1.214 168 M CA -2.438 52.879 55.300 0.030 0.000 0.920 168 M CB 0.671 33.291 32.600 0.034 0.000 1.687 168 M HN 0.100 nan 8.290 nan 0.000 0.481 169 P HA 0.158 nan 4.420 nan 0.000 0.271 169 P C -1.113 176.201 177.300 0.023 0.000 1.216 169 P CA 0.088 63.201 63.100 0.021 0.000 0.776 169 P CB 0.554 32.265 31.700 0.018 0.000 0.881 182 G N 1.437 110.246 108.800 0.016 0.000 2.394 182 G HA2 0.440 4.154 3.960 -0.411 0.000 0.298 182 G HA3 0.440 4.154 3.960 -0.411 0.000 0.298 182 G C 0.329 175.238 174.900 0.014 0.000 1.087 182 G CA 0.243 45.351 45.100 0.014 0.000 1.035 182 G HN 0.128 nan 8.290 nan 0.000 0.420 183 E N 0.098 120.307 120.200 0.015 0.000 2.769 183 E HA -0.162 3.941 4.350 -0.411 0.000 0.303 183 E C -0.161 176.451 176.600 0.020 0.000 0.962 183 E CA 0.268 56.677 56.400 0.015 0.000 0.940 183 E CB -1.874 27.833 29.700 0.013 0.000 1.437 183 E HN 0.388 nan 8.360 nan 0.000 0.401 184 V N 0.655 120.584 119.914 0.024 0.000 2.732 184 V HA 0.475 4.348 4.120 -0.411 0.000 0.310 184 V C 0.926 177.042 176.094 0.036 0.000 1.053 184 V CA -0.676 61.644 62.300 0.033 0.000 0.957 184 V CB 2.180 34.025 31.823 0.035 0.000 1.018 184 V HN 0.092 nan 8.190 nan 0.000 0.452 185 V N 2.166 122.108 119.914 0.048 0.000 3.463 185 V HA 0.495 4.369 4.120 -0.411 0.000 0.302 185 V C -0.150 175.982 176.094 0.064 0.000 1.097 185 V CA -0.690 61.639 62.300 0.049 0.000 1.003 185 V CB 1.407 33.255 31.823 0.042 0.000 1.229 185 V HN 0.869 nan 8.190 nan 0.000 0.444 186 D N -0.499 119.937 120.400 0.059 0.000 2.507 186 D HA 0.329 4.722 4.640 -0.411 0.000 0.280 186 D C -0.027 176.340 176.300 0.113 0.000 1.219 186 D CA -0.175 53.865 54.000 0.067 0.000 1.085 186 D CB 0.398 41.224 40.800 0.043 0.000 1.134 186 D HN 0.574 nan 8.370 nan 0.000 0.583 187 S N -0.233 115.538 115.700 0.118 0.000 2.481 187 S HA 0.153 4.376 4.470 -0.411 0.000 0.276 187 S C 0.855 175.515 174.600 0.101 0.000 1.247 187 S CA -0.473 57.847 58.200 0.200 0.000 1.053 187 S CB -0.174 63.126 63.200 0.166 0.000 0.925 187 S HN 0.321 nan 8.310 nan 0.000 0.491 188 L N 5.226 126.442 121.223 -0.011 0.000 2.591 188 L HA 0.186 4.279 4.340 -0.411 0.000 0.228 188 L C 0.342 177.100 176.870 -0.186 0.000 1.133 188 L CA -0.212 54.473 54.840 -0.258 0.000 0.880 188 L CB -0.130 41.552 42.059 -0.629 0.000 1.033 188 L HN 0.443 nan 8.230 nan 0.000 0.450 189 V N 1.245 121.164 119.914 0.009 0.000 2.694 189 V HA 0.096 3.969 4.120 -0.411 0.000 0.306 189 V C 1.449 177.530 176.094 -0.022 0.000 1.054 189 V CA 1.382 63.703 62.300 0.035 0.000 1.161 189 V CB 0.409 32.298 31.823 0.110 0.000 0.916 189 V HN 0.665 nan 8.190 nan 0.000 0.490 190 G N 3.846 112.618 108.800 -0.047 0.000 2.195 190 G HA2 -0.221 3.492 3.960 -0.411 0.000 0.246 190 G HA3 -0.221 3.492 3.960 -0.411 0.000 0.246 190 G C 0.185 175.051 174.900 -0.056 0.000 0.984 190 G CA 0.147 45.217 45.100 -0.050 0.000 0.633 190 G HN 0.615 nan 8.290 nan 0.000 0.525 191 K N 1.078 121.434 120.400 -0.073 0.000 2.172 191 K HA 0.441 4.514 4.320 -0.411 0.000 0.276 191 K C 0.655 177.210 176.600 -0.075 0.000 1.013 191 K CA -0.485 55.759 56.287 -0.072 0.000 0.913 191 K CB 0.856 33.304 32.500 -0.086 0.000 1.055 191 K HN 0.337 nan 8.250 nan 0.000 0.461 192 Q N 1.351 121.118 119.800 -0.055 0.000 2.394 192 Q HA 0.249 4.343 4.340 -0.411 0.000 0.248 192 Q C -0.168 175.807 176.000 -0.042 0.000 0.992 192 Q CA -0.310 55.464 55.803 -0.050 0.000 0.888 192 Q CB 1.227 29.947 28.738 -0.031 0.000 1.257 192 Q HN 0.423 nan 8.270 nan 0.000 0.462 193 V N -1.709 118.184 119.914 -0.035 0.000 3.114 193 V HA 0.797 4.670 4.120 -0.411 0.000 0.308 193 V C -1.117 175.028 176.094 0.084 0.000 1.168 193 V CA -0.946 61.362 62.300 0.015 0.000 1.015 193 V CB 2.192 34.015 31.823 0.001 0.000 1.050 193 V HN 0.997 nan 8.190 nan 0.000 0.433 194 E N 2.512 122.798 120.200 0.144 0.000 2.412 194 E HA 0.760 4.863 4.350 -0.411 0.000 0.279 194 E C -1.991 174.753 176.600 0.240 0.000 0.984 194 E CA -0.946 55.550 56.400 0.159 0.000 0.788 194 E CB 2.647 32.386 29.700 0.066 0.000 1.277 194 E HN 1.589 nan 8.360 nan 0.000 0.455 195 Y N -0.381 119.965 120.300 0.076 0.000 2.558 195 Y HA 0.730 5.032 4.550 -0.414 0.000 0.333 195 Y C -1.603 174.278 175.900 -0.031 0.000 1.125 195 Y CA -0.991 57.118 58.100 0.014 0.000 1.039 195 Y CB 0.941 39.407 38.460 0.009 0.000 1.331 195 Y HN 0.788 nan 8.280 nan 0.000 0.456 196 A N 4.451 127.407 122.820 0.227 0.000 2.409 196 A HA 0.517 4.590 4.320 -0.411 0.000 0.262 196 A C -0.262 177.425 177.584 0.170 0.000 1.113 196 A CA -0.626 51.475 52.037 0.106 0.000 0.790 196 A CB 0.153 19.195 19.000 0.071 0.000 1.046 196 A HN 0.769 nan 8.150 nan 0.000 0.496 197 K N 0.958 121.374 120.400 0.026 0.000 2.109 197 K HA 0.211 4.285 4.320 -0.411 0.000 0.243 197 K C 0.757 177.374 176.600 0.029 0.000 1.006 197 K CA -0.445 55.863 56.287 0.036 0.000 0.917 197 K CB 0.765 33.224 32.500 -0.069 0.000 1.081 197 K HN 0.774 nan 8.250 nan 0.000 0.468 198 E N 1.416 121.632 120.200 0.026 0.000 2.114 198 E HA -0.253 3.851 4.350 -0.411 0.000 0.199 198 E C 0.897 177.497 176.600 0.001 0.000 1.008 198 E CA 2.239 58.646 56.400 0.012 0.000 0.810 198 E CB -0.087 29.618 29.700 0.008 0.000 0.739 198 E HN 0.637 nan 8.360 nan 0.000 0.456 199 D N -2.187 118.208 120.400 -0.009 0.000 2.349 199 D HA 0.073 4.467 4.640 -0.411 0.000 0.224 199 D C 1.347 177.638 176.300 -0.015 0.000 1.029 199 D CA 0.891 54.883 54.000 -0.013 0.000 0.879 199 D CB 0.149 40.937 40.800 -0.019 0.000 0.906 199 D HN 0.313 nan 8.370 nan 0.000 0.528 200 G N 0.037 108.830 108.800 -0.013 0.000 2.308 200 G HA2 -0.297 3.416 3.960 -0.411 0.000 0.221 200 G HA3 -0.297 3.416 3.960 -0.411 0.000 0.221 200 G C 0.547 175.432 174.900 -0.024 0.000 1.032 200 G CA 0.266 45.359 45.100 -0.013 0.000 0.623 200 G HN 0.880 nan 8.290 nan 0.000 0.506 201 S N 0.648 116.325 115.700 -0.038 0.000 2.584 201 S HA 0.558 4.782 4.470 -0.411 0.000 0.270 201 S C 0.085 174.636 174.600 -0.082 0.000 1.346 201 S CA 0.335 58.501 58.200 -0.055 0.000 1.018 201 S CB 1.284 64.446 63.200 -0.064 0.000 0.899 201 S HN 0.560 nan 8.310 nan 0.000 0.542 202 K N 1.134 121.480 120.400 -0.089 0.000 2.185 202 K HA 0.351 4.425 4.320 -0.411 0.000 0.269 202 K C -0.330 176.160 176.600 -0.183 0.000 0.987 202 K CA -0.517 55.699 56.287 -0.118 0.000 0.865 202 K CB 1.240 33.703 32.500 -0.062 0.000 1.090 202 K HN 0.524 nan 8.250 nan 0.000 0.450 203 R N 1.783 122.084 120.500 -0.332 0.000 2.229 203 R HA 0.179 4.273 4.340 -0.411 0.000 0.328 203 R C -0.111 176.123 176.300 -0.110 0.000 1.009 203 R CA -0.294 55.570 56.100 -0.392 0.000 0.864 203 R CB 1.123 30.826 30.300 -0.995 0.000 1.085 203 R HN 0.691 nan 8.270 nan 0.000 0.453 204 T N -0.634 113.936 114.554 0.028 0.000 2.918 204 T HA 0.858 4.961 4.350 -0.411 0.000 0.286 204 T C 0.336 175.127 174.700 0.151 0.000 1.026 204 T CA -0.744 61.410 62.100 0.090 0.000 1.031 204 T CB 2.408 71.288 68.868 0.021 0.000 1.046 204 T HN 0.687 nan 8.240 nan 0.000 0.479 205 G N 0.379 109.195 108.800 0.025 0.000 2.427 205 G HA2 0.534 4.247 3.960 -0.411 0.000 0.306 205 G HA3 0.534 4.247 3.960 -0.411 0.000 0.306 205 G C -1.952 172.850 174.900 -0.162 0.000 1.280 205 G CA -0.838 44.188 45.100 -0.122 0.000 0.837 205 G HN 1.007 nan 8.290 nan 0.000 0.482 206 M N 0.424 119.900 119.600 -0.207 0.000 2.446 206 M HA 0.662 4.895 4.480 -0.411 0.000 0.294 206 M C -1.273 174.934 176.300 -0.155 0.000 1.158 206 M CA -0.758 54.453 55.300 -0.148 0.000 0.899 206 M CB 2.303 34.847 32.600 -0.093 0.000 1.687 206 M HN 0.380 nan 8.290 nan 0.000 0.455 207 V N 6.061 125.903 119.914 -0.119 0.000 2.455 207 V HA 0.153 4.027 4.120 -0.411 0.000 0.273 207 V C 0.843 176.916 176.094 -0.035 0.000 1.045 207 V CA 0.107 62.366 62.300 -0.069 0.000 0.976 207 V CB 0.449 32.191 31.823 -0.135 0.000 0.993 207 V HN 0.894 nan 8.190 nan 0.000 0.475 208 I N 0.583 121.158 120.570 0.008 0.000 4.035 208 I HA 0.454 4.377 4.170 -0.411 0.000 0.321 208 I C 0.462 176.430 176.117 -0.248 0.000 1.289 208 I CA 0.408 61.643 61.300 -0.108 0.000 1.236 208 I CB 0.408 38.344 38.000 -0.107 0.000 1.076 208 I HN 0.510 nan 8.210 nan 0.000 0.418 209 H N 1.396 120.528 119.070 0.103 0.000 3.064 209 H HA 0.438 4.747 4.556 -0.412 0.000 0.352 209 H C -1.658 173.611 175.328 -0.098 0.000 1.260 209 H CA -0.611 55.403 56.048 -0.058 0.000 1.160 209 H CB 1.993 31.587 29.762 -0.281 0.000 1.879 209 H HN 0.164 nan 8.280 nan 0.000 0.544 210 Q N 2.050 121.827 119.800 -0.037 0.000 2.322 210 Q HA 0.427 4.520 4.340 -0.411 0.000 0.265 210 Q C -1.021 174.748 176.000 -0.386 0.000 0.985 210 Q CA -0.901 54.685 55.803 -0.362 0.000 0.849 210 Q CB 1.579 30.152 28.738 -0.275 0.000 1.274 210 Q HN 0.381 nan 8.270 nan 0.000 0.449 211 V N 5.277 124.933 119.914 -0.431 0.000 2.421 211 V HA -0.062 3.811 4.120 -0.411 0.000 0.271 211 V C 1.265 177.244 176.094 -0.191 0.000 1.031 211 V CA 0.456 62.586 62.300 -0.285 0.000 1.032 211 V CB 0.520 32.254 31.823 -0.148 0.000 1.009 211 V HN 0.978 nan 8.190 nan 0.000 0.477 212 E N 4.123 124.235 120.200 -0.146 0.000 2.065 212 E HA -0.290 3.813 4.350 -0.411 0.000 0.201 212 E C 2.111 178.672 176.600 -0.065 0.000 1.016 212 E CA 1.761 58.103 56.400 -0.096 0.000 0.818 212 E CB -0.015 29.640 29.700 -0.075 0.000 0.749 212 E HN 0.872 nan 8.360 nan 0.000 0.453 213 A N 0.153 122.949 122.820 -0.041 0.000 2.209 213 A HA -0.046 4.027 4.320 -0.411 0.000 0.212 213 A C 1.059 178.633 177.584 -0.016 0.000 1.158 213 A CA 0.624 52.651 52.037 -0.016 0.000 0.742 213 A CB 0.271 19.276 19.000 0.009 0.000 0.790 213 A HN -0.047 nan 8.150 nan 0.000 0.472 214 K N -0.724 119.653 120.400 -0.038 0.000 2.984 214 K HA 0.226 4.299 4.320 -0.411 0.000 0.211 214 K C -2.568 173.974 176.600 -0.097 0.000 1.174 214 K CA -1.280 54.986 56.287 -0.034 0.000 0.978 214 K CB 1.456 33.958 32.500 0.002 0.000 1.212 214 K HN -0.046 nan 8.250 nan 0.000 0.589 215 P HA -0.235 nan 4.420 nan 0.000 0.221 215 P C 1.040 178.214 177.300 -0.209 0.000 1.141 215 P CA 1.383 64.381 63.100 -0.170 0.000 0.794 215 P CB 0.251 31.909 31.700 -0.071 0.000 0.764 216 S N -2.796 112.856 115.700 -0.081 0.000 2.524 216 S HA 0.070 4.293 4.470 -0.411 0.000 0.216 216 S C 0.674 175.323 174.600 0.082 0.000 0.987 216 S CA -0.140 58.095 58.200 0.058 0.000 0.909 216 S CB -0.613 62.641 63.200 0.090 0.000 0.781 216 S HN -0.137 nan 8.310 nan 0.000 0.521 217 V N 2.369 122.236 119.914 -0.079 0.000 2.439 217 V HA 0.518 4.392 4.120 -0.411 0.000 0.282 217 V C -0.942 175.069 176.094 -0.139 0.000 1.039 217 V CA -0.647 61.675 62.300 0.037 0.000 0.913 217 V CB 0.322 32.189 31.823 0.073 0.000 0.983 217 V HN 0.396 nan 8.190 nan 0.000 0.460 218 Y N 3.030 123.439 120.300 0.182 0.000 2.570 218 Y HA 0.660 4.963 4.550 -0.412 0.000 0.345 218 Y C -0.380 175.734 175.900 0.356 0.000 1.014 218 Y CA -1.076 57.131 58.100 0.178 0.000 1.063 218 Y CB 1.735 40.274 38.460 0.131 0.000 1.272 218 Y HN 0.417 nan 8.280 nan 0.000 0.477 219 F N 2.411 122.492 119.950 0.219 0.000 2.404 219 F HA 0.563 4.852 4.527 -0.398 0.000 0.339 219 F C -0.150 175.687 175.800 0.061 0.000 1.105 219 F CA -1.634 56.429 58.000 0.104 0.000 1.087 219 F CB 0.831 39.896 39.000 0.109 0.000 1.143 219 F HN 0.165 nan 8.300 nan 0.000 0.491 220 I N 2.896 123.550 120.570 0.140 0.000 2.582 220 I HA 0.259 4.182 4.170 -0.411 0.000 0.292 220 I C -0.744 175.308 176.117 -0.108 0.000 1.066 220 I CA -1.155 60.096 61.300 -0.081 0.000 1.053 220 I CB 2.371 40.181 38.000 -0.316 0.000 1.241 220 I HN 0.286 nan 8.210 nan 0.000 0.421 221 K N 6.442 126.752 120.400 -0.148 0.000 2.292 221 K HA 0.469 4.543 4.320 -0.411 0.000 0.270 221 K C -1.409 175.093 176.600 -0.162 0.000 1.062 221 K CA -0.058 56.198 56.287 -0.052 0.000 0.916 221 K CB 0.284 32.783 32.500 -0.001 0.000 1.166 221 K HN 0.238 nan 8.250 nan 0.000 0.458 222 F N 2.132 122.083 119.950 0.001 0.000 2.371 222 F HA 0.159 4.436 4.527 -0.416 0.000 0.329 222 F C 1.303 177.065 175.800 -0.064 0.000 1.107 222 F CA -0.187 57.762 58.000 -0.085 0.000 1.137 222 F CB 1.171 40.030 39.000 -0.236 0.000 1.214 222 F HN 0.606 nan 8.300 nan 0.000 0.536 223 D N 0.591 121.069 120.400 0.130 0.000 2.310 223 D HA -0.121 4.272 4.640 -0.411 0.000 0.212 223 D C 1.108 177.413 176.300 0.009 0.000 0.965 223 D CA 1.051 55.080 54.000 0.049 0.000 0.879 223 D CB -0.226 40.589 40.800 0.025 0.000 0.921 223 D HN 0.538 nan 8.370 nan 0.000 0.510 224 D N -0.757 119.638 120.400 -0.007 0.000 2.402 224 D HA 0.056 4.449 4.640 -0.411 0.000 0.216 224 D C -0.131 176.089 176.300 -0.133 0.000 1.128 224 D CA -0.241 53.711 54.000 -0.080 0.000 0.833 224 D CB 0.409 41.142 40.800 -0.112 0.000 0.971 224 D HN -0.125 nan 8.370 nan 0.000 0.503 225 D N -0.290 120.050 120.400 -0.100 0.000 2.803 225 D HA 0.120 4.513 4.640 -0.411 0.000 0.218 225 D C -0.354 175.865 176.300 -0.135 0.000 1.245 225 D CA -0.652 53.241 54.000 -0.178 0.000 0.821 225 D CB 1.031 41.911 40.800 0.134 0.000 1.626 225 D HN -0.104 nan 8.370 nan 0.000 0.487 226 F N 0.137 120.053 119.950 -0.057 0.000 2.797 226 F HA 0.320 4.598 4.527 -0.414 0.000 0.302 226 F C 0.944 176.503 175.800 -0.402 0.000 1.130 226 F CA -0.382 57.494 58.000 -0.207 0.000 1.387 226 F CB -1.051 37.774 39.000 -0.291 0.000 1.107 226 F HN 0.136 nan 8.300 nan 0.000 0.577 227 H N 1.021 120.057 119.070 -0.056 0.000 2.607 227 H HA 0.336 4.634 4.556 -0.430 0.000 0.367 227 H C 0.214 175.513 175.328 -0.047 0.000 1.181 227 H CA -0.280 55.662 56.048 -0.175 0.000 1.402 227 H CB 0.845 30.450 29.762 -0.262 0.000 1.474 227 H HN -0.125 nan 8.280 nan 0.000 0.596 228 I N 3.111 123.656 120.570 -0.042 0.000 2.321 228 I HA 0.078 4.002 4.170 -0.411 0.000 0.291 228 I C -0.442 175.556 176.117 -0.197 0.000 0.998 228 I CA -0.580 60.676 61.300 -0.074 0.000 1.227 228 I CB -0.052 37.802 38.000 -0.244 0.000 1.368 228 I HN 0.494 nan 8.210 nan 0.000 0.466 229 Y N 4.990 125.215 120.300 -0.125 0.000 2.301 229 Y HA 0.417 4.732 4.550 -0.393 0.000 0.325 229 Y C 0.446 176.155 175.900 -0.318 0.000 1.203 229 Y CA -0.537 57.421 58.100 -0.236 0.000 1.255 229 Y CB 1.372 39.706 38.460 -0.210 0.000 1.232 229 Y HN 0.207 nan 8.280 nan 0.000 0.501 230 V N 4.307 124.077 119.914 -0.239 0.000 2.376 230 V HA 0.387 4.261 4.120 -0.411 0.000 0.287 230 V C -1.231 174.915 176.094 0.085 0.000 1.015 230 V CA -1.022 61.267 62.300 -0.018 0.000 0.834 230 V CB 0.391 32.230 31.823 0.026 0.000 1.001 230 V HN 0.507 nan 8.190 nan 0.000 0.428 231 Y N 1.251 121.723 120.300 0.287 0.000 2.545 231 Y HA 0.494 4.800 4.550 -0.406 0.000 0.348 231 Y C -0.025 176.016 175.900 0.234 0.000 1.002 231 Y CA -1.916 56.325 58.100 0.235 0.000 1.039 231 Y CB 1.556 40.154 38.460 0.231 0.000 1.271 231 Y HN 0.592 nan 8.280 nan 0.000 0.467 232 D N 2.315 122.924 120.400 0.349 0.000 2.295 232 D HA 0.218 4.612 4.640 -0.411 0.000 0.248 232 D C 0.181 176.626 176.300 0.241 0.000 1.154 232 D CA 0.217 54.371 54.000 0.256 0.000 0.857 232 D CB 1.039 41.936 40.800 0.162 0.000 1.117 232 D HN 0.669 nan 8.370 nan 0.000 0.468 233 L N 3.029 124.432 121.223 0.300 0.000 2.556 233 L HA 0.111 4.204 4.340 -0.411 0.000 0.226 233 L C 0.922 177.870 176.870 0.131 0.000 1.089 233 L CA 0.030 54.981 54.840 0.186 0.000 0.864 233 L CB 0.656 42.780 42.059 0.108 0.000 1.067 233 L HN 0.224 nan 8.230 nan 0.000 0.477 234 V N 1.578 121.594 119.914 0.170 0.000 2.056 234 V HA 0.061 3.935 4.120 -0.411 0.000 0.267 234 V C 0.725 176.868 176.094 0.081 0.000 1.535 234 V CA -0.424 61.946 62.300 0.117 0.000 1.475 234 V CB -0.279 31.625 31.823 0.134 0.000 1.441 234 V HN 0.222 nan 8.190 nan 0.000 0.500 235 K N 0.000 120.435 120.400 0.059 0.000 2.780 235 K HA 0.000 4.074 4.320 -0.411 0.000 0.191 235 K CA 0.000 56.308 56.287 0.036 0.000 0.838 235 K CB 0.000 32.509 32.500 0.016 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543