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 1ydh_1_B DATA FIRST_RESID 8 DATA SEQUENCE RFRKICVFCG SHSGHREVFS DAAIELGNEL VKRKIDLVYG GGSVGLXGLI DATA SEQUENCE SRRVYEGGLH VLGIIPKALX PIEISGETVG DVRVVADXHE RKAAXAQEAE DATA SEQUENCE AFIALPGGYG TXEELLEXIT WSQLGIHKKT VGLLNVDGYY NNLLALFDTG DATA SEQUENCE VEEGFIKPGA RNIVVSAPTA KELXEKXEEY T 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.037 176.300 -0.439 0.000 0.893 8 R CA 0.000 55.856 56.100 -0.406 0.000 0.921 8 R CB 0.000 30.193 30.300 -0.179 0.000 0.687 9 F N 3.155 123.091 119.950 -0.022 0.000 2.399 9 F HA 0.552 5.080 4.527 0.002 0.000 0.328 9 F C 1.561 177.340 175.800 -0.035 0.000 1.084 9 F CA -0.595 57.383 58.000 -0.038 0.000 1.053 9 F CB 1.628 40.595 39.000 -0.055 0.000 1.209 9 F HN 0.438 nan 8.300 nan 0.000 0.502 10 R N 0.073 120.672 120.500 0.165 0.000 2.369 10 R HA 0.242 4.583 4.340 0.001 0.000 0.210 10 R C -0.503 175.830 176.300 0.056 0.000 0.881 10 R CA 0.048 56.197 56.100 0.082 0.000 1.031 10 R CB 0.574 30.901 30.300 0.044 0.000 1.184 10 R HN 0.309 nan 8.270 nan 0.000 0.581 11 K N 1.393 121.816 120.400 0.038 0.000 2.541 11 K HA 0.436 4.757 4.320 0.001 0.000 0.250 11 K C -1.094 175.420 176.600 -0.144 0.000 0.950 11 K CA -0.261 56.008 56.287 -0.031 0.000 0.805 11 K CB 2.749 35.231 32.500 -0.030 0.000 1.166 11 K HN -0.041 nan 8.250 nan 0.000 0.430 12 I N 1.454 121.912 120.570 -0.187 0.000 2.498 12 I HA 0.245 4.416 4.170 0.001 0.000 0.290 12 I C -0.214 175.727 176.117 -0.295 0.000 1.032 12 I CA -1.071 60.026 61.300 -0.338 0.000 1.073 12 I CB 2.177 39.951 38.000 -0.376 0.000 1.251 12 I HN 0.544 nan 8.210 nan 0.000 0.426 13 C N 7.437 126.483 119.300 -0.424 0.000 2.325 13 C HA 0.595 5.056 4.460 0.001 0.000 0.347 13 C C 0.091 174.818 174.990 -0.438 0.000 1.263 13 C CA -0.188 58.616 59.018 -0.358 0.000 1.806 13 C CB -0.074 27.465 27.740 -0.335 0.000 2.405 13 C HN 0.533 nan 8.230 nan 0.000 0.537 14 V N 7.567 127.305 119.914 -0.293 0.000 2.370 14 V HA 0.441 4.562 4.120 0.001 0.000 0.283 14 V C -0.415 175.587 176.094 -0.154 0.000 1.023 14 V CA -0.263 61.901 62.300 -0.227 0.000 0.857 14 V CB 0.948 32.716 31.823 -0.093 0.000 0.985 14 V HN 0.718 nan 8.190 nan 0.000 0.443 15 F N 4.580 124.585 119.950 0.092 0.000 2.411 15 F HA 0.717 5.246 4.527 0.003 0.000 0.350 15 F C 0.626 176.469 175.800 0.072 0.000 1.114 15 F CA -0.624 57.423 58.000 0.078 0.000 1.135 15 F CB 1.027 40.057 39.000 0.050 0.000 1.120 15 F HN 0.713 nan 8.300 nan 0.000 0.495 16 C N 0.169 119.626 119.300 0.260 0.000 3.249 16 C HA 0.960 5.420 4.460 0.001 0.000 0.350 16 C C 0.069 175.129 174.990 0.117 0.000 1.431 16 C CA -0.872 58.236 59.018 0.150 0.000 1.209 16 C CB 1.300 29.100 27.740 0.100 0.000 1.546 16 C HN 1.065 nan 8.230 nan 0.000 0.450 17 G N -0.161 108.677 108.800 0.062 0.000 3.075 17 G HA2 0.634 4.595 3.960 0.001 0.000 0.253 17 G HA3 0.634 4.595 3.960 0.001 0.000 0.253 17 G C 0.422 175.336 174.900 0.024 0.000 1.353 17 G CA 0.260 45.392 45.100 0.054 0.000 1.051 17 G HN 1.778 nan 8.290 nan 0.000 0.553 18 S N -1.320 114.376 115.700 -0.008 0.000 2.577 18 S HA 0.257 4.728 4.470 0.001 0.000 0.219 18 S C 0.144 174.545 174.600 -0.333 0.000 0.962 18 S CA -0.231 57.893 58.200 -0.127 0.000 0.921 18 S CB -0.345 62.768 63.200 -0.144 0.000 0.789 18 S HN 0.493 nan 8.310 nan 0.000 0.497 19 H N 0.035 119.064 119.070 -0.069 0.000 2.533 19 H HA 0.578 5.135 4.556 0.003 0.000 0.343 19 H C 0.669 175.926 175.328 -0.117 0.000 1.160 19 H CA -0.476 55.511 56.048 -0.102 0.000 1.218 19 H CB 1.725 31.398 29.762 -0.148 0.000 1.566 19 H HN 0.048 nan 8.280 nan 0.000 0.522 20 S N 0.866 116.569 115.700 0.005 0.000 2.503 20 S HA 0.268 4.739 4.470 0.001 0.000 0.215 20 S C 0.439 175.007 174.600 -0.054 0.000 1.003 20 S CA 0.515 58.705 58.200 -0.017 0.000 0.910 20 S CB 0.157 63.364 63.200 0.011 0.000 0.790 20 S HN 1.130 nan 8.310 nan 0.000 0.514 21 G N 0.474 109.184 108.800 -0.149 0.000 2.721 21 G HA2 -0.184 3.777 3.960 0.001 0.000 0.686 21 G HA3 -0.184 3.777 3.960 0.001 0.000 0.686 21 G C -0.088 174.783 174.900 -0.047 0.000 1.236 21 G CA -0.252 44.703 45.100 -0.242 0.000 0.786 21 G HN 0.490 nan 8.290 nan 0.000 0.616 22 H N 1.025 120.126 119.070 0.051 0.000 2.321 22 H HA -0.009 4.548 4.556 0.001 0.000 0.300 22 H C 1.908 177.300 175.328 0.106 0.000 1.087 22 H CA 1.553 57.642 56.048 0.068 0.000 1.319 22 H CB 0.108 29.898 29.762 0.048 0.000 1.379 22 H HN 0.464 nan 8.280 nan 0.000 0.501 23 R N 1.343 122.026 120.500 0.304 0.000 2.441 23 R HA 0.020 4.361 4.340 0.001 0.000 0.284 23 R C 0.925 177.321 176.300 0.161 0.000 1.070 23 R CA -0.093 56.129 56.100 0.203 0.000 1.047 23 R CB 1.014 31.410 30.300 0.160 0.000 1.016 23 R HN 0.432 nan 8.270 nan 0.000 0.477 24 E N 2.144 122.376 120.200 0.054 0.000 2.268 24 E HA -0.140 4.211 4.350 0.001 0.000 0.195 24 E C 1.549 178.118 176.600 -0.051 0.000 0.995 24 E CA 0.476 56.888 56.400 0.020 0.000 0.836 24 E CB 0.273 29.976 29.700 0.005 0.000 0.763 24 E HN 0.480 nan 8.360 nan 0.000 0.491 25 V N 0.387 120.200 119.914 -0.168 0.000 2.380 25 V HA -0.279 3.842 4.120 0.001 0.000 0.251 25 V C 1.577 177.449 176.094 -0.370 0.000 1.063 25 V CA 1.840 63.955 62.300 -0.308 0.000 1.055 25 V CB -0.492 31.075 31.823 -0.428 0.000 0.657 25 V HN 0.317 nan 8.190 nan 0.000 0.455 26 F N 0.901 120.821 119.950 -0.049 0.000 2.075 26 F HA -0.139 4.389 4.527 0.002 0.000 0.297 26 F C 2.769 178.533 175.800 -0.060 0.000 1.113 26 F CA 1.943 59.895 58.000 -0.079 0.000 1.218 26 F CB -1.366 37.557 39.000 -0.129 0.000 0.984 26 F HN 0.118 nan 8.300 nan 0.000 0.472 27 S N -0.019 115.751 115.700 0.117 0.000 2.370 27 S HA -0.217 4.254 4.470 0.001 0.000 0.226 27 S C 1.626 176.235 174.600 0.015 0.000 1.033 27 S CA 1.594 59.824 58.200 0.050 0.000 1.011 27 S CB -0.535 62.686 63.200 0.035 0.000 0.852 27 S HN 0.338 nan 8.310 nan 0.000 0.457 28 D N 1.909 122.304 120.400 -0.009 0.000 2.116 28 D HA -0.076 4.565 4.640 0.001 0.000 0.193 28 D C 2.208 178.495 176.300 -0.021 0.000 0.998 28 D CA 1.409 55.394 54.000 -0.025 0.000 0.836 28 D CB -0.642 40.129 40.800 -0.049 0.000 0.951 28 D HN 0.396 nan 8.370 nan 0.000 0.449 29 A N 1.036 123.841 122.820 -0.024 0.000 1.883 29 A HA -0.134 4.187 4.320 0.001 0.000 0.217 29 A C 2.341 179.930 177.584 0.010 0.000 1.186 29 A CA 2.716 54.750 52.037 -0.004 0.000 0.624 29 A CB -0.909 18.098 19.000 0.012 0.000 0.822 29 A HN 0.258 nan 8.150 nan 0.000 0.444 30 A N -0.397 122.434 122.820 0.018 0.000 1.902 30 A HA -0.084 4.237 4.320 0.001 0.000 0.217 30 A C 2.125 179.701 177.584 -0.014 0.000 1.181 30 A CA 1.633 53.673 52.037 0.005 0.000 0.623 30 A CB -0.595 18.410 19.000 0.009 0.000 0.818 30 A HN 0.501 nan 8.150 nan 0.000 0.443 31 I N -0.512 120.050 120.570 -0.013 0.000 2.252 31 I HA -0.227 3.944 4.170 0.001 0.000 0.245 31 I C 2.449 178.555 176.117 -0.019 0.000 1.102 31 I CA 1.503 62.792 61.300 -0.019 0.000 1.385 31 I CB -0.346 37.645 38.000 -0.015 0.000 1.064 31 I HN 0.385 nan 8.210 nan 0.000 0.414 32 E N 0.330 120.521 120.200 -0.014 0.000 2.110 32 E HA -0.247 4.104 4.350 0.001 0.000 0.193 32 E C 2.079 178.672 176.600 -0.012 0.000 0.988 32 E CA 1.046 57.438 56.400 -0.012 0.000 0.804 32 E CB -0.131 29.563 29.700 -0.010 0.000 0.745 32 E HN 0.282 nan 8.360 nan 0.000 0.458 33 L N 0.625 121.840 121.223 -0.013 0.000 2.056 33 L HA -0.026 4.315 4.340 0.001 0.000 0.207 33 L C 2.187 179.039 176.870 -0.031 0.000 1.078 33 L CA 2.060 56.889 54.840 -0.018 0.000 0.749 33 L CB -0.902 41.148 42.059 -0.016 0.000 0.901 33 L HN 0.095 nan 8.230 nan 0.000 0.433 34 G N -0.525 108.252 108.800 -0.038 0.000 2.476 34 G HA2 -0.344 3.617 3.960 0.001 0.000 0.218 34 G HA3 -0.344 3.617 3.960 0.001 0.000 0.218 34 G C 1.480 176.359 174.900 -0.035 0.000 1.164 34 G CA 0.940 46.012 45.100 -0.047 0.000 0.768 34 G HN 0.456 nan 8.290 nan 0.000 0.560 35 N N 0.673 119.358 118.700 -0.026 0.000 2.166 35 N HA -0.072 4.669 4.740 0.001 0.000 0.186 35 N C 2.165 177.667 175.510 -0.013 0.000 1.019 35 N CA 0.973 54.011 53.050 -0.019 0.000 0.856 35 N CB -0.249 38.229 38.487 -0.016 0.000 0.993 35 N HN 0.308 nan 8.380 nan 0.000 0.426 36 E N 1.159 121.353 120.200 -0.010 0.000 2.070 36 E HA -0.135 4.216 4.350 0.001 0.000 0.197 36 E C 2.251 178.850 176.600 -0.001 0.000 1.004 36 E CA 0.611 57.010 56.400 -0.002 0.000 0.805 36 E CB -0.385 29.316 29.700 0.002 0.000 0.744 36 E HN 0.411 nan 8.360 nan 0.000 0.451 37 L N 0.377 121.592 121.223 -0.014 0.000 2.046 37 L HA -0.159 4.182 4.340 0.001 0.000 0.208 37 L C 2.635 179.501 176.870 -0.007 0.000 1.077 37 L CA 0.738 55.569 54.840 -0.014 0.000 0.747 37 L CB -0.680 41.358 42.059 -0.036 0.000 0.896 37 L HN -0.013 nan 8.230 nan 0.000 0.432 38 V N 0.278 120.183 119.914 -0.015 0.000 2.255 38 V HA -0.331 3.789 4.120 0.001 0.000 0.247 38 V C 2.534 178.624 176.094 -0.008 0.000 1.051 38 V CA 1.961 64.252 62.300 -0.015 0.000 1.018 38 V CB -0.577 31.231 31.823 -0.025 0.000 0.641 38 V HN 0.431 nan 8.190 nan 0.000 0.445 39 K N -0.247 120.151 120.400 -0.005 0.000 2.103 39 K HA -0.159 4.161 4.320 0.001 0.000 0.207 39 K C 2.129 178.733 176.600 0.007 0.000 1.048 39 K CA 1.462 57.749 56.287 -0.000 0.000 0.930 39 K CB -0.234 32.267 32.500 0.002 0.000 0.716 39 K HN 0.392 nan 8.250 nan 0.000 0.444 40 R N 0.850 121.360 120.500 0.015 0.000 2.310 40 R HA 0.075 4.416 4.340 0.001 0.000 0.202 40 R C -0.266 176.050 176.300 0.027 0.000 0.933 40 R CA 0.080 56.197 56.100 0.027 0.000 1.054 40 R CB 0.087 30.417 30.300 0.051 0.000 0.985 40 R HN 0.078 nan 8.270 nan 0.000 0.489 41 K N 0.981 121.391 120.400 0.016 0.000 3.257 41 K HA -0.184 4.137 4.320 0.001 0.000 0.270 41 K C -0.811 175.806 176.600 0.028 0.000 0.984 41 K CA 0.583 56.879 56.287 0.016 0.000 0.739 41 K CB -1.405 31.101 32.500 0.010 0.000 1.351 41 K HN 0.296 nan 8.250 nan 0.000 0.463 42 I N 1.171 121.759 120.570 0.030 0.000 2.354 42 I HA 0.160 4.331 4.170 0.001 0.000 0.292 42 I C 0.537 176.668 176.117 0.023 0.000 0.989 42 I CA -0.931 60.391 61.300 0.037 0.000 1.188 42 I CB 1.251 39.275 38.000 0.041 0.000 1.342 42 I HN 0.034 nan 8.210 nan 0.000 0.457 43 D N 5.248 125.671 120.400 0.038 0.000 2.372 43 D HA 0.261 4.901 4.640 0.001 0.000 0.243 43 D C -0.392 175.924 176.300 0.025 0.000 1.121 43 D CA -0.171 53.865 54.000 0.060 0.000 0.898 43 D CB 1.721 42.589 40.800 0.114 0.000 1.202 43 D HN 0.162 nan 8.370 nan 0.000 0.428 44 L N 1.911 123.150 121.223 0.027 0.000 2.307 44 L HA 0.369 4.710 4.340 0.001 0.000 0.282 44 L C -1.017 175.897 176.870 0.074 0.000 1.051 44 L CA -0.440 54.400 54.840 -0.000 0.000 0.804 44 L CB 1.597 43.620 42.059 -0.061 0.000 1.197 44 L HN 0.077 nan 8.230 nan 0.000 0.431 45 V N 6.194 126.140 119.914 0.054 0.000 2.495 45 V HA 0.612 4.733 4.120 0.001 0.000 0.298 45 V C -0.704 175.490 176.094 0.168 0.000 1.031 45 V CA -0.372 61.992 62.300 0.106 0.000 0.871 45 V CB 1.182 33.018 31.823 0.022 0.000 0.988 45 V HN 0.867 nan 8.190 nan 0.000 0.432 46 Y N 1.600 121.880 120.300 -0.032 0.000 2.905 46 Y HA 0.740 5.290 4.550 0.001 0.000 0.322 46 Y C 0.865 176.783 175.900 0.030 0.000 1.455 46 Y CA -0.719 57.371 58.100 -0.017 0.000 1.083 46 Y CB 1.189 39.632 38.460 -0.028 0.000 1.473 46 Y HN 0.472 nan 8.280 nan 0.000 0.449 47 G N -0.600 108.004 108.800 -0.327 0.000 2.985 47 G HA2 0.394 4.355 3.960 0.001 0.000 0.209 47 G HA3 0.394 4.355 3.960 0.001 0.000 0.209 47 G C 1.055 175.662 174.900 -0.489 0.000 1.165 47 G CA -0.021 44.911 45.100 -0.280 0.000 0.776 47 G HN 2.049 nan 8.290 nan 0.000 0.541 48 G N -1.052 107.054 108.800 -1.157 0.000 2.176 48 G HA2 -0.080 3.881 3.960 0.001 0.000 0.253 48 G HA3 -0.080 3.881 3.960 0.001 0.000 0.253 48 G C 0.842 175.640 174.900 -0.170 0.000 0.979 48 G CA 0.311 45.009 45.100 -0.671 0.000 0.641 48 G HN 1.094 nan 8.290 nan 0.000 0.530 49 G N -0.164 108.623 108.800 -0.021 0.000 2.569 49 G HA2 0.558 4.519 3.960 0.001 0.000 0.249 49 G HA3 0.558 4.519 3.960 0.001 0.000 0.249 49 G C 0.944 175.926 174.900 0.136 0.000 1.216 49 G CA 0.958 46.093 45.100 0.058 0.000 0.845 49 G HN 1.323 nan 8.290 nan 0.000 0.568 50 S N -1.245 114.487 115.700 0.052 0.000 2.603 50 S HA 0.323 4.794 4.470 0.001 0.000 0.232 50 S C 0.560 175.160 174.600 0.001 0.000 1.016 50 S CA 0.286 58.508 58.200 0.036 0.000 0.976 50 S CB -0.233 62.972 63.200 0.008 0.000 0.921 50 S HN 1.111 nan 8.310 nan 0.000 0.516 51 V N -2.016 117.890 119.914 -0.014 0.000 3.166 51 V HA 0.992 5.113 4.120 0.001 0.000 0.317 51 V C 0.769 176.833 176.094 -0.051 0.000 1.136 51 V CA -0.127 62.146 62.300 -0.045 0.000 1.035 51 V CB 0.451 32.228 31.823 -0.078 0.000 1.110 51 V HN 0.944 nan 8.190 nan 0.000 0.450 52 G N 0.011 108.769 108.800 -0.069 0.000 2.645 52 G HA2 -0.171 3.790 3.960 0.001 0.000 0.246 52 G HA3 -0.171 3.790 3.960 0.001 0.000 0.246 52 G C -0.281 174.604 174.900 -0.024 0.000 1.322 52 G CA -0.029 45.033 45.100 -0.063 0.000 0.898 52 G HN 1.229 nan 8.290 nan 0.000 0.573 56 L N 0.747 121.942 121.223 -0.047 0.000 1.994 56 L HA 0.118 4.459 4.340 0.001 0.000 0.208 56 L C 2.591 179.416 176.870 -0.075 0.000 1.071 56 L CA 1.697 56.510 54.840 -0.046 0.000 0.745 56 L CB -0.324 41.720 42.059 -0.024 0.000 0.892 56 L HN 0.319 nan 8.230 nan 0.000 0.431 57 I N -0.496 120.013 120.570 -0.101 0.000 2.315 57 I HA -0.276 3.895 4.170 0.001 0.000 0.248 57 I C 2.714 178.700 176.117 -0.219 0.000 1.117 57 I CA 1.445 62.665 61.300 -0.134 0.000 1.404 57 I CB 0.092 38.020 38.000 -0.119 0.000 1.071 57 I HN 0.358 nan 8.210 nan 0.000 0.419 58 S N 0.656 116.135 115.700 -0.368 0.000 2.368 58 S HA -0.178 4.293 4.470 0.001 0.000 0.224 58 S C 2.131 176.619 174.600 -0.187 0.000 1.029 58 S CA 0.694 58.605 58.200 -0.482 0.000 0.988 58 S CB -0.626 62.009 63.200 -0.943 0.000 0.838 58 S HN 0.436 nan 8.310 nan 0.000 0.462 59 R N 0.786 121.217 120.500 -0.115 0.000 2.091 59 R HA 0.019 4.360 4.340 0.001 0.000 0.238 59 R C 2.713 179.029 176.300 0.027 0.000 1.136 59 R CA 1.440 57.537 56.100 -0.005 0.000 0.959 59 R CB -0.303 29.991 30.300 -0.010 0.000 0.856 59 R HN 0.248 nan 8.270 nan 0.000 0.437 60 R N 0.653 121.138 120.500 -0.025 0.000 2.080 60 R HA -0.095 4.246 4.340 0.001 0.000 0.236 60 R C 2.080 178.363 176.300 -0.028 0.000 1.137 60 R CA 1.437 57.521 56.100 -0.026 0.000 0.943 60 R CB -0.891 29.384 30.300 -0.041 0.000 0.846 60 R HN 0.060 nan 8.270 nan 0.000 0.431 61 V N 0.172 120.059 119.914 -0.045 0.000 2.343 61 V HA -0.241 3.880 4.120 0.001 0.000 0.247 61 V C 1.998 178.083 176.094 -0.014 0.000 1.051 61 V CA 1.942 64.217 62.300 -0.041 0.000 1.036 61 V CB -0.746 31.036 31.823 -0.069 0.000 0.654 61 V HN 0.336 nan 8.190 nan 0.000 0.451 62 Y N 1.424 121.663 120.300 -0.101 0.000 2.089 62 Y HA -0.191 4.360 4.550 0.001 0.000 0.282 62 Y C 2.627 178.496 175.900 -0.051 0.000 1.139 62 Y CA 1.925 59.976 58.100 -0.082 0.000 1.123 62 Y CB -0.228 38.178 38.460 -0.091 0.000 0.980 62 Y HN 0.202 nan 8.280 nan 0.000 0.493 63 E N -0.104 120.060 120.200 -0.060 0.000 2.209 63 E HA -0.143 4.208 4.350 0.001 0.000 0.196 63 E C 2.237 178.755 176.600 -0.138 0.000 0.993 63 E CA 1.059 57.385 56.400 -0.123 0.000 0.819 63 E CB -0.729 28.973 29.700 0.003 0.000 0.745 63 E HN 0.643 nan 8.360 nan 0.000 0.477 64 G N -0.238 108.499 108.800 -0.105 0.000 2.744 64 G HA2 0.088 4.049 3.960 0.001 0.000 0.211 64 G HA3 0.088 4.049 3.960 0.001 0.000 0.211 64 G C 1.111 175.949 174.900 -0.103 0.000 1.143 64 G CA 0.569 45.618 45.100 -0.085 0.000 0.788 64 G HN 0.415 nan 8.290 nan 0.000 0.534 65 G N -1.268 107.433 108.800 -0.165 0.000 2.179 65 G HA2 -0.194 3.767 3.960 0.001 0.000 0.220 65 G HA3 -0.194 3.767 3.960 0.001 0.000 0.220 65 G C 0.160 175.004 174.900 -0.093 0.000 0.990 65 G CA -0.033 44.976 45.100 -0.152 0.000 0.646 65 G HN 0.268 nan 8.290 nan 0.000 0.517 66 L N 0.774 121.958 121.223 -0.065 0.000 2.358 66 L HA 0.502 4.843 4.340 0.001 0.000 0.268 66 L C 0.831 177.737 176.870 0.061 0.000 1.032 66 L CA -0.776 54.069 54.840 0.007 0.000 0.805 66 L CB 1.154 43.218 42.059 0.008 0.000 1.253 66 L HN 0.282 nan 8.230 nan 0.000 0.452 67 H N 1.323 120.409 119.070 0.026 0.000 2.683 67 H HA 0.343 4.900 4.556 0.001 0.000 0.339 67 H C -0.933 174.446 175.328 0.085 0.000 1.081 67 H CA -0.243 55.847 56.048 0.070 0.000 1.432 67 H CB 1.594 31.389 29.762 0.056 0.000 1.462 67 H HN 0.356 nan 8.280 nan 0.000 0.557 68 V N 5.066 124.725 119.914 -0.425 0.000 2.540 68 V HA 0.435 4.556 4.120 0.001 0.000 0.302 68 V C -1.328 174.602 176.094 -0.274 0.000 1.035 68 V CA -0.981 61.202 62.300 -0.196 0.000 0.873 68 V CB 1.591 33.361 31.823 -0.088 0.000 0.992 68 V HN 0.494 nan 8.190 nan 0.000 0.428 69 L N 6.027 127.283 121.223 0.055 0.000 2.316 69 L HA 0.940 5.281 4.340 0.001 0.000 0.280 69 L C 0.477 177.414 176.870 0.112 0.000 1.006 69 L CA 0.242 55.152 54.840 0.117 0.000 0.836 69 L CB 1.029 43.208 42.059 0.201 0.000 1.221 69 L HN 1.016 nan 8.230 nan 0.000 0.418 70 G N 5.438 114.209 108.800 -0.048 0.000 2.448 70 G HA2 0.610 4.571 3.960 0.001 0.000 0.285 70 G HA3 0.610 4.571 3.960 0.001 0.000 0.285 70 G C -0.764 173.995 174.900 -0.236 0.000 1.176 70 G CA -0.445 44.357 45.100 -0.496 0.000 0.852 70 G HN 0.611 nan 8.290 nan 0.000 0.530 71 I N 1.494 121.915 120.570 -0.250 0.000 2.500 71 I HA 0.408 4.579 4.170 0.001 0.000 0.286 71 I C -0.900 175.153 176.117 -0.108 0.000 1.063 71 I CA -0.397 60.840 61.300 -0.106 0.000 1.062 71 I CB 1.908 39.892 38.000 -0.027 0.000 1.223 71 I HN 0.323 nan 8.210 nan 0.000 0.435 72 I N 8.128 128.651 120.570 -0.078 0.000 2.656 72 I HA 0.539 4.710 4.170 0.001 0.000 0.292 72 I C -2.699 173.395 176.117 -0.039 0.000 1.144 72 I CA -2.131 59.127 61.300 -0.070 0.000 1.038 72 I CB 3.436 41.380 38.000 -0.094 0.000 1.244 72 I HN 0.214 nan 8.210 nan 0.000 0.420 73 P HA 0.262 nan 4.420 nan 0.000 0.275 73 P C -0.198 177.088 177.300 -0.022 0.000 1.228 73 P CA -0.332 62.754 63.100 -0.022 0.000 0.786 73 P CB 0.738 32.423 31.700 -0.026 0.000 0.927 74 K N 2.053 122.444 120.400 -0.014 0.000 2.032 74 K HA -0.256 4.065 4.320 0.001 0.000 0.218 74 K C 1.880 178.471 176.600 -0.014 0.000 1.054 74 K CA 2.392 58.672 56.287 -0.012 0.000 0.941 74 K CB -0.846 31.650 32.500 -0.006 0.000 0.720 74 K HN 0.497 nan 8.250 nan 0.000 0.449 75 A N 0.747 123.559 122.820 -0.014 0.000 2.067 75 A HA -0.044 4.277 4.320 0.001 0.000 0.219 75 A C 1.076 178.650 177.584 -0.016 0.000 1.158 75 A CA 0.614 52.642 52.037 -0.014 0.000 0.661 75 A CB -0.165 18.827 19.000 -0.013 0.000 0.801 75 A HN 0.090 nan 8.150 nan 0.000 0.452 79 I N 0.095 120.655 120.570 -0.018 0.000 2.628 79 I HA 0.048 4.219 4.170 0.001 0.000 0.255 79 I C 1.657 177.757 176.117 -0.028 0.000 1.119 79 I CA 0.864 62.153 61.300 -0.018 0.000 1.448 79 I CB 0.306 38.299 38.000 -0.011 0.000 1.133 79 I HN -0.018 nan 8.210 nan 0.000 0.438 80 E N 0.492 120.675 120.200 -0.029 0.000 2.431 80 E HA 0.266 4.617 4.350 0.001 0.000 0.200 80 E C 0.324 176.907 176.600 -0.029 0.000 0.995 80 E CA 0.175 56.556 56.400 -0.033 0.000 0.915 80 E CB 0.875 30.558 29.700 -0.029 0.000 0.930 80 E HN 0.336 nan 8.360 nan 0.000 0.496 81 I N 2.158 122.712 120.570 -0.027 0.000 2.354 81 I HA 0.162 4.333 4.170 0.001 0.000 0.286 81 I C -0.090 176.013 176.117 -0.023 0.000 1.007 81 I CA -0.510 60.776 61.300 -0.023 0.000 1.167 81 I CB 1.329 39.314 38.000 -0.025 0.000 1.320 81 I HN -0.064 nan 8.210 nan 0.000 0.458 82 S N 3.702 119.388 115.700 -0.023 0.000 2.667 82 S HA 0.936 5.407 4.470 0.001 0.000 0.292 82 S C 0.240 174.828 174.600 -0.021 0.000 1.126 82 S CA -0.120 58.067 58.200 -0.022 0.000 0.881 82 S CB 2.015 65.200 63.200 -0.025 0.000 1.132 82 S HN 1.066 nan 8.310 nan 0.000 0.492 83 G N 0.966 109.755 108.800 -0.019 0.000 2.561 83 G HA2 -0.229 3.732 3.960 0.001 0.000 0.289 83 G HA3 -0.229 3.732 3.960 0.001 0.000 0.289 83 G C -0.298 174.589 174.900 -0.021 0.000 1.169 83 G CA 0.566 45.655 45.100 -0.018 0.000 0.980 83 G HN 1.248 nan 8.290 nan 0.000 0.550 84 E N 0.487 120.671 120.200 -0.026 0.000 2.241 84 E HA 0.539 4.889 4.350 0.001 0.000 0.263 84 E C 0.601 177.169 176.600 -0.053 0.000 0.882 84 E CA 0.035 56.414 56.400 -0.035 0.000 0.769 84 E CB 1.095 30.776 29.700 -0.031 0.000 1.185 84 E HN 0.914 nan 8.360 nan 0.000 0.415 85 T N 0.329 114.847 114.554 -0.060 0.000 2.855 85 T HA 0.348 4.699 4.350 0.001 0.000 0.314 85 T C 0.452 175.049 174.700 -0.171 0.000 1.077 85 T CA -0.303 61.745 62.100 -0.085 0.000 1.095 85 T CB 0.954 69.782 68.868 -0.066 0.000 0.987 85 T HN 0.351 nan 8.240 nan 0.000 0.546 86 V N -1.095 118.657 119.914 -0.269 0.000 3.001 86 V HA 0.912 5.033 4.120 0.001 0.000 0.314 86 V C 0.699 176.465 176.094 -0.547 0.000 1.099 86 V CA -0.015 61.907 62.300 -0.630 0.000 0.989 86 V CB 0.669 31.908 31.823 -0.973 0.000 1.040 86 V HN 1.912 nan 8.190 nan 0.000 0.434 87 G N 2.387 110.782 108.800 -0.676 0.000 2.645 87 G HA2 -0.127 3.833 3.960 0.001 0.000 0.246 87 G HA3 -0.127 3.833 3.960 0.001 0.000 0.246 87 G C -0.804 174.018 174.900 -0.130 0.000 1.322 87 G CA 0.319 45.261 45.100 -0.265 0.000 0.898 87 G HN 1.163 nan 8.290 nan 0.000 0.573 88 D N -0.464 119.883 120.400 -0.089 0.000 2.193 88 D HA 0.555 5.196 4.640 0.001 0.000 0.249 88 D C 0.034 176.336 176.300 0.003 0.000 1.034 88 D CA -0.167 53.837 54.000 0.008 0.000 0.902 88 D CB 1.810 42.683 40.800 0.123 0.000 1.182 88 D HN 0.487 nan 8.370 nan 0.000 0.436 89 V N 2.094 122.007 119.914 -0.002 0.000 2.409 89 V HA 0.281 4.402 4.120 0.001 0.000 0.290 89 V C 0.205 176.292 176.094 -0.011 0.000 1.017 89 V CA -0.862 61.422 62.300 -0.027 0.000 0.841 89 V CB 1.454 33.252 31.823 -0.043 0.000 1.003 89 V HN 0.360 nan 8.190 nan 0.000 0.426 90 R N 3.923 124.416 120.500 -0.012 0.000 2.265 90 R HA 0.625 4.966 4.340 0.001 0.000 0.314 90 R C -1.132 175.160 176.300 -0.014 0.000 1.053 90 R CA -0.269 55.831 56.100 0.001 0.000 0.931 90 R CB 1.301 31.611 30.300 0.018 0.000 1.024 90 R HN 0.513 nan 8.270 nan 0.000 0.457 91 V N 6.393 126.304 119.914 -0.005 0.000 2.398 91 V HA 0.361 4.482 4.120 0.001 0.000 0.286 91 V C 0.158 176.254 176.094 0.003 0.000 1.026 91 V CA -0.572 61.723 62.300 -0.009 0.000 0.868 91 V CB 1.284 33.102 31.823 -0.008 0.000 0.982 91 V HN 0.683 nan 8.190 nan 0.000 0.443 92 V N 2.155 122.070 119.914 0.003 0.000 3.158 92 V HA 0.919 5.040 4.120 0.001 0.000 0.315 92 V C 0.941 177.043 176.094 0.013 0.000 1.148 92 V CA 0.068 62.377 62.300 0.015 0.000 1.042 92 V CB 1.633 33.471 31.823 0.026 0.000 1.101 92 V HN 0.774 nan 8.190 nan 0.000 0.448 93 A N 0.955 123.788 122.820 0.022 0.000 1.897 93 A HA 0.269 4.590 4.320 0.001 0.000 0.215 93 A C 0.720 178.312 177.584 0.013 0.000 1.181 93 A CA 1.836 53.885 52.037 0.020 0.000 0.620 93 A CB -0.853 18.165 19.000 0.031 0.000 0.821 93 A HN 1.292 nan 8.150 nan 0.000 0.443 97 E N 2.096 122.403 120.200 0.179 0.000 2.085 97 E HA -0.151 4.200 4.350 0.001 0.000 0.194 97 E C 2.235 178.898 176.600 0.105 0.000 0.994 97 E CA 0.940 57.417 56.400 0.128 0.000 0.801 97 E CB 0.376 30.130 29.700 0.089 0.000 0.743 97 E HN 0.168 nan 8.360 nan 0.000 0.453 98 R N 0.804 121.347 120.500 0.070 0.000 2.082 98 R HA -0.182 4.158 4.340 0.001 0.000 0.234 98 R C 2.253 178.606 176.300 0.088 0.000 1.136 98 R CA 1.859 57.992 56.100 0.055 0.000 0.935 98 R CB -0.063 30.246 30.300 0.015 0.000 0.842 98 R HN 0.038 nan 8.270 nan 0.000 0.430 99 K N -0.328 120.119 120.400 0.078 0.000 2.063 99 K HA -0.137 4.184 4.320 0.001 0.000 0.208 99 K C 2.095 178.790 176.600 0.158 0.000 1.048 99 K CA 1.451 57.776 56.287 0.064 0.000 0.928 99 K CB -0.160 32.319 32.500 -0.034 0.000 0.713 99 K HN 0.250 nan 8.250 nan 0.000 0.442 100 A N 1.744 124.712 122.820 0.247 0.000 1.898 100 A HA 0.017 4.338 4.320 0.001 0.000 0.216 100 A C 1.500 179.242 177.584 0.262 0.000 1.181 100 A CA 1.252 53.493 52.037 0.339 0.000 0.620 100 A CB -0.533 18.633 19.000 0.278 0.000 0.819 100 A HN 0.359 nan 8.150 nan 0.000 0.442 104 Q N 0.406 120.393 119.800 0.311 0.000 2.135 104 Q HA -0.156 4.185 4.340 0.001 0.000 0.204 104 Q C 1.425 177.505 176.000 0.132 0.000 0.981 104 Q CA 1.911 57.838 55.803 0.207 0.000 0.856 104 Q CB 0.004 28.842 28.738 0.166 0.000 0.902 104 Q HN 0.671 nan 8.270 nan 0.000 0.425 105 E N -0.563 119.707 120.200 0.116 0.000 2.371 105 E HA 0.062 4.413 4.350 0.001 0.000 0.194 105 E C -0.076 176.522 176.600 -0.003 0.000 1.012 105 E CA 0.416 56.853 56.400 0.061 0.000 0.860 105 E CB 0.278 30.019 29.700 0.067 0.000 0.811 105 E HN 0.237 nan 8.360 nan 0.000 0.502 106 A N 0.880 123.663 122.820 -0.061 0.000 2.312 106 A HA 0.337 4.658 4.320 0.001 0.000 0.328 106 A C 0.560 177.964 177.584 -0.301 0.000 1.158 106 A CA -0.484 51.389 52.037 -0.274 0.000 0.821 106 A CB 0.958 19.604 19.000 -0.591 0.000 1.170 106 A HN -0.073 nan 8.150 nan 0.000 0.490 107 E N 0.216 120.248 120.200 -0.281 0.000 2.400 107 E HA 0.362 4.712 4.350 0.001 0.000 0.195 107 E C 0.423 176.832 176.600 -0.318 0.000 1.012 107 E CA 0.778 57.073 56.400 -0.176 0.000 0.875 107 E CB 0.388 30.113 29.700 0.042 0.000 0.859 107 E HN 0.760 nan 8.360 nan 0.000 0.498 108 A N 0.368 122.772 122.820 -0.693 0.000 2.586 108 A HA 0.639 4.960 4.320 0.001 0.000 0.290 108 A C -1.820 175.092 177.584 -1.120 0.000 1.086 108 A CA -0.790 50.776 52.037 -0.786 0.000 0.665 108 A CB 0.839 19.407 19.000 -0.720 0.000 1.279 108 A HN 0.066 nan 8.150 nan 0.000 0.423 109 F N -0.396 119.383 119.950 -0.285 0.000 2.551 109 F HA 0.778 5.306 4.527 0.003 0.000 0.316 109 F C -0.150 175.503 175.800 -0.246 0.000 1.089 109 F CA -0.536 57.281 58.000 -0.305 0.000 0.915 109 F CB 2.142 41.047 39.000 -0.160 0.000 1.186 109 F HN 0.362 nan 8.300 nan 0.000 0.456 110 I N 2.112 122.620 120.570 -0.105 0.000 2.499 110 I HA 0.585 4.756 4.170 0.001 0.000 0.288 110 I C -0.764 175.382 176.117 0.049 0.000 1.048 110 I CA -0.938 60.338 61.300 -0.041 0.000 1.062 110 I CB 2.008 39.954 38.000 -0.090 0.000 1.238 110 I HN 0.725 nan 8.210 nan 0.000 0.426 111 A N 7.484 130.386 122.820 0.137 0.000 2.260 111 A HA 0.734 5.055 4.320 0.001 0.000 0.308 111 A C -0.412 177.289 177.584 0.195 0.000 1.254 111 A CA -0.364 51.798 52.037 0.210 0.000 0.874 111 A CB 0.501 19.578 19.000 0.130 0.000 1.153 111 A HN 0.695 nan 8.150 nan 0.000 0.527 112 L N 2.905 124.253 121.223 0.208 0.000 2.468 112 L HA 0.320 4.661 4.340 0.001 0.000 0.254 112 L C -1.948 175.093 176.870 0.285 0.000 1.171 112 L CA -2.013 52.954 54.840 0.211 0.000 0.809 112 L CB 0.732 42.857 42.059 0.111 0.000 1.155 112 L HN 0.423 nan 8.230 nan 0.000 0.473 113 P HA 0.149 nan 4.420 nan 0.000 0.266 113 P C -0.439 176.623 177.300 -0.397 0.000 1.193 113 P CA 0.204 62.997 63.100 -0.511 0.000 0.770 113 P CB 0.617 31.636 31.700 -1.135 0.000 0.836 114 G N 0.400 108.986 108.800 -0.357 0.000 2.441 114 G HA2 0.525 4.486 3.960 0.001 0.000 0.294 114 G HA3 0.525 4.486 3.960 0.001 0.000 0.294 114 G C -0.622 174.248 174.900 -0.051 0.000 1.393 114 G CA -0.143 44.867 45.100 -0.149 0.000 0.796 114 G HN 0.628 nan 8.290 nan 0.000 0.494 115 G N -1.508 107.251 108.800 -0.068 0.000 2.773 115 G HA2 0.444 4.405 3.960 0.001 0.000 0.186 115 G HA3 0.444 4.405 3.960 0.001 0.000 0.186 115 G C 0.730 175.602 174.900 -0.048 0.000 1.411 115 G CA 0.001 45.010 45.100 -0.153 0.000 1.054 115 G HN 0.470 nan 8.290 nan 0.000 0.579 116 Y N 0.887 121.187 120.300 -0.001 0.000 2.165 116 Y HA -0.073 4.477 4.550 0.000 0.000 0.286 116 Y C 3.023 178.906 175.900 -0.029 0.000 1.155 116 Y CA 1.247 59.340 58.100 -0.012 0.000 1.164 116 Y CB -1.041 37.404 38.460 -0.025 0.000 0.978 116 Y HN 0.407 nan 8.280 nan 0.000 0.513 117 G N -0.630 108.244 108.800 0.123 0.000 2.446 117 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 117 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 117 G C 1.069 175.947 174.900 -0.038 0.000 1.168 117 G CA 1.342 46.458 45.100 0.026 0.000 0.771 117 G HN 0.326 nan 8.290 nan 0.000 0.551 121 E N 1.383 121.296 120.200 -0.479 0.000 2.058 121 E HA -0.182 4.169 4.350 0.001 0.000 0.194 121 E C 2.222 178.241 176.600 -0.969 0.000 0.997 121 E CA 1.829 57.668 56.400 -0.936 0.000 0.801 121 E CB -0.065 28.702 29.700 -1.554 0.000 0.746 121 E HN 0.156 nan 8.360 nan 0.000 0.450 122 L N 0.704 121.538 121.223 -0.648 0.000 2.027 122 L HA -0.156 4.185 4.340 0.001 0.000 0.206 122 L C 2.003 178.746 176.870 -0.212 0.000 1.074 122 L CA 1.500 56.167 54.840 -0.288 0.000 0.745 122 L CB -0.325 41.674 42.059 -0.100 0.000 0.898 122 L HN 0.133 nan 8.230 nan 0.000 0.433 123 L N 0.003 121.124 121.223 -0.170 0.000 2.083 123 L HA -0.129 4.212 4.340 0.001 0.000 0.209 123 L C 1.617 178.367 176.870 -0.199 0.000 1.083 123 L CA 1.154 55.927 54.840 -0.111 0.000 0.752 123 L CB -1.120 40.913 42.059 -0.044 0.000 0.899 123 L HN 0.539 nan 8.230 nan 0.000 0.433 127 T N 1.014 115.534 114.554 -0.057 0.000 2.720 127 T HA -0.172 4.179 4.350 0.001 0.000 0.268 127 T C 1.352 176.141 174.700 0.148 0.000 1.037 127 T CA 2.117 64.235 62.100 0.030 0.000 1.144 127 T CB -0.271 68.624 68.868 0.045 0.000 0.864 127 T HN 0.289 nan 8.240 nan 0.000 0.444 128 W N 1.723 122.904 121.300 -0.198 0.000 2.363 128 W HA 0.044 4.705 4.660 0.001 0.000 0.296 128 W C 2.862 179.156 176.519 -0.376 0.000 1.212 128 W CA -0.055 57.073 57.345 -0.362 0.000 1.260 128 W CB -1.417 27.685 29.460 -0.596 0.000 1.131 128 W HN 0.208 nan 8.180 nan 0.000 0.530 129 S N -0.319 115.405 115.700 0.041 0.000 2.356 129 S HA -0.277 4.194 4.470 0.001 0.000 0.223 129 S C 1.797 176.458 174.600 0.102 0.000 1.032 129 S CA 1.719 60.023 58.200 0.173 0.000 1.005 129 S CB -0.599 62.757 63.200 0.260 0.000 0.867 129 S HN 0.402 nan 8.310 nan 0.000 0.449 130 Q N 0.605 120.444 119.800 0.065 0.000 2.096 130 Q HA -0.072 4.269 4.340 0.001 0.000 0.204 130 Q C 1.834 177.851 176.000 0.028 0.000 0.982 130 Q CA 1.196 57.022 55.803 0.039 0.000 0.850 130 Q CB -0.197 28.547 28.738 0.010 0.000 0.901 130 Q HN 0.485 nan 8.270 nan 0.000 0.422 131 L N -0.844 120.389 121.223 0.017 0.000 2.552 131 L HA 0.078 4.419 4.340 0.001 0.000 0.227 131 L C 1.353 178.210 176.870 -0.023 0.000 1.146 131 L CA 0.576 55.409 54.840 -0.012 0.000 0.858 131 L CB -0.088 41.949 42.059 -0.037 0.000 0.969 131 L HN 0.609 nan 8.230 nan 0.000 0.451 132 G N 0.029 108.829 108.800 -0.000 0.000 2.176 132 G HA2 -0.304 3.657 3.960 0.001 0.000 0.253 132 G HA3 -0.304 3.657 3.960 0.001 0.000 0.253 132 G C 0.841 175.729 174.900 -0.020 0.000 0.979 132 G CA 0.395 45.501 45.100 0.011 0.000 0.641 132 G HN 0.350 nan 8.290 nan 0.000 0.530 133 I N 0.917 121.424 120.570 -0.104 0.000 2.286 133 I HA 0.042 4.213 4.170 0.001 0.000 0.248 133 I C 1.492 177.582 176.117 -0.045 0.000 1.115 133 I CA 1.923 63.107 61.300 -0.194 0.000 1.392 133 I CB -0.318 37.401 38.000 -0.468 0.000 1.065 133 I HN 0.703 nan 8.210 nan 0.000 0.418 134 H N -1.032 118.121 119.070 0.138 0.000 2.990 134 H HA 0.444 5.001 4.556 0.001 0.000 0.343 134 H C -0.947 174.489 175.328 0.180 0.000 1.270 134 H CA -1.180 54.974 56.048 0.177 0.000 1.118 134 H CB 1.412 31.341 29.762 0.278 0.000 1.861 134 H HN -0.145 nan 8.280 nan 0.000 0.544 135 K N 1.672 122.309 120.400 0.395 0.000 2.961 135 K HA 0.301 4.622 4.320 0.001 0.000 0.187 135 K C -0.959 175.785 176.600 0.239 0.000 1.110 135 K CA -0.279 56.187 56.287 0.299 0.000 0.968 135 K CB 0.936 33.554 32.500 0.198 0.000 1.287 135 K HN 0.324 nan 8.250 nan 0.000 0.578 136 K N 0.800 121.317 120.400 0.196 0.000 2.259 136 K HA 0.302 4.623 4.320 0.001 0.000 0.252 136 K C -0.371 176.315 176.600 0.142 0.000 0.936 136 K CA -0.693 55.635 56.287 0.068 0.000 0.810 136 K CB 1.875 34.278 32.500 -0.162 0.000 1.143 136 K HN 0.045 nan 8.250 nan 0.000 0.427 137 T N 1.419 116.040 114.554 0.111 0.000 2.916 137 T HA 0.144 4.495 4.350 0.001 0.000 0.303 137 T C -0.105 174.591 174.700 -0.007 0.000 1.025 137 T CA -0.436 61.660 62.100 -0.008 0.000 1.142 137 T CB 0.456 69.341 68.868 0.029 0.000 0.947 137 T HN 0.154 nan 8.240 nan 0.000 0.544 138 V N 2.642 122.523 119.914 -0.054 0.000 2.407 138 V HA 0.721 4.842 4.120 0.001 0.000 0.291 138 V C 0.612 176.670 176.094 -0.060 0.000 1.018 138 V CA -0.770 61.554 62.300 0.040 0.000 0.842 138 V CB 1.532 33.405 31.823 0.084 0.000 0.996 138 V HN 1.073 nan 8.190 nan 0.000 0.426 139 G N 3.657 112.437 108.800 -0.034 0.000 2.511 139 G HA2 0.842 4.803 3.960 0.001 0.000 0.318 139 G HA3 0.842 4.803 3.960 0.001 0.000 0.318 139 G C -1.305 173.591 174.900 -0.006 0.000 1.210 139 G CA -0.795 44.282 45.100 -0.038 0.000 0.969 139 G HN 0.960 nan 8.290 nan 0.000 0.484 140 L N -0.005 121.216 121.223 -0.004 0.000 2.431 140 L HA 0.781 5.121 4.340 0.001 0.000 0.266 140 L C -1.539 175.378 176.870 0.078 0.000 0.978 140 L CA -1.167 53.670 54.840 -0.006 0.000 0.822 140 L CB 2.181 44.139 42.059 -0.168 0.000 1.310 140 L HN 0.437 nan 8.230 nan 0.000 0.409 141 L N 4.107 125.415 121.223 0.142 0.000 2.282 141 L HA 0.418 4.758 4.340 0.001 0.000 0.287 141 L C -0.226 176.814 176.870 0.284 0.000 1.075 141 L CA 0.229 55.168 54.840 0.164 0.000 0.839 141 L CB 0.138 42.275 42.059 0.129 0.000 1.219 141 L HN 0.805 nan 8.230 nan 0.000 0.434 142 N N 4.450 123.301 118.700 0.251 0.000 3.034 142 N HA 0.083 4.824 4.740 0.001 0.000 0.265 142 N C -1.001 174.627 175.510 0.197 0.000 1.166 142 N CA -0.258 52.978 53.050 0.311 0.000 1.081 142 N CB 0.120 38.749 38.487 0.237 0.000 1.378 142 N HN 0.346 nan 8.380 nan 0.000 0.520 143 V N 2.904 122.937 119.914 0.199 0.000 2.421 143 V HA 0.002 4.123 4.120 0.001 0.000 0.271 143 V C 0.813 176.926 176.094 0.032 0.000 1.031 143 V CA -0.216 62.122 62.300 0.063 0.000 1.032 143 V CB 0.149 31.974 31.823 0.002 0.000 1.009 143 V HN 0.685 nan 8.190 nan 0.000 0.477 144 D N 4.748 125.131 120.400 -0.030 0.000 2.701 144 D HA -0.210 4.431 4.640 0.001 0.000 0.235 144 D C 1.252 177.587 176.300 0.057 0.000 1.155 144 D CA 1.708 55.693 54.000 -0.025 0.000 0.649 144 D CB -1.122 39.603 40.800 -0.125 0.000 1.050 144 D HN 1.408 nan 8.370 nan 0.000 0.425 145 G N -0.734 108.116 108.800 0.083 0.000 2.155 145 G HA2 -0.464 3.497 3.960 0.001 0.000 0.257 145 G HA3 -0.464 3.497 3.960 0.001 0.000 0.257 145 G C 0.737 175.689 174.900 0.087 0.000 0.983 145 G CA 0.831 45.980 45.100 0.081 0.000 0.676 145 G HN 0.612 nan 8.290 nan 0.000 0.528 146 Y N 0.043 120.355 120.300 0.019 0.000 2.139 146 Y HA -0.175 4.377 4.550 0.004 0.000 0.282 146 Y C 2.227 177.992 175.900 -0.225 0.000 1.179 146 Y CA 2.622 60.660 58.100 -0.105 0.000 1.161 146 Y CB -0.092 38.288 38.460 -0.134 0.000 0.970 146 Y HN 0.375 nan 8.280 nan 0.000 0.511 147 Y N 0.138 120.499 120.300 0.101 0.000 2.468 147 Y HA 0.063 4.613 4.550 0.000 0.000 0.268 147 Y C 1.679 177.528 175.900 -0.085 0.000 1.177 147 Y CA -0.263 57.828 58.100 -0.016 0.000 1.265 147 Y CB -0.613 37.891 38.460 0.075 0.000 1.103 147 Y HN 0.183 nan 8.280 nan 0.000 0.522 148 N N 0.628 119.354 118.700 0.043 0.000 2.094 148 N HA -0.208 4.533 4.740 0.001 0.000 0.191 148 N C 1.229 176.710 175.510 -0.048 0.000 1.023 148 N CA 1.674 54.726 53.050 0.003 0.000 0.857 148 N CB -0.417 38.067 38.487 -0.005 0.000 1.013 148 N HN 0.491 nan 8.380 nan 0.000 0.426 149 N N -0.050 118.598 118.700 -0.086 0.000 2.270 149 N HA -0.048 4.693 4.740 0.001 0.000 0.181 149 N C 1.575 176.996 175.510 -0.149 0.000 1.016 149 N CA 0.203 53.190 53.050 -0.106 0.000 0.870 149 N CB -0.055 38.358 38.487 -0.124 0.000 0.979 149 N HN 0.065 nan 8.380 nan 0.000 0.431 150 L N 0.896 122.018 121.223 -0.168 0.000 2.017 150 L HA -0.044 4.297 4.340 0.001 0.000 0.208 150 L C 1.650 178.103 176.870 -0.695 0.000 1.073 150 L CA 1.483 56.096 54.840 -0.377 0.000 0.745 150 L CB -0.400 41.503 42.059 -0.260 0.000 0.894 150 L HN 0.184 nan 8.230 nan 0.000 0.432 151 L N -0.865 120.117 121.223 -0.403 0.000 2.056 151 L HA -0.141 4.200 4.340 0.001 0.000 0.207 151 L C 2.680 179.480 176.870 -0.117 0.000 1.078 151 L CA 1.056 55.734 54.840 -0.270 0.000 0.749 151 L CB -1.018 41.010 42.059 -0.051 0.000 0.901 151 L HN 0.338 nan 8.230 nan 0.000 0.433 152 A N 0.262 123.029 122.820 -0.088 0.000 1.908 152 A HA -0.252 4.069 4.320 0.001 0.000 0.218 152 A C 2.255 179.831 177.584 -0.012 0.000 1.181 152 A CA 1.948 53.968 52.037 -0.028 0.000 0.627 152 A CB -0.750 18.232 19.000 -0.030 0.000 0.818 152 A HN 0.337 nan 8.150 nan 0.000 0.445 153 L N -1.251 119.926 121.223 -0.076 0.000 2.017 153 L HA -0.118 4.223 4.340 0.001 0.000 0.208 153 L C 2.196 179.163 176.870 0.162 0.000 1.073 153 L CA 1.979 56.816 54.840 -0.004 0.000 0.745 153 L CB -0.705 41.315 42.059 -0.066 0.000 0.894 153 L HN 0.341 nan 8.230 nan 0.000 0.432 154 F N 0.337 120.310 119.950 0.039 0.000 2.126 154 F HA -0.221 4.306 4.527 0.000 0.000 0.299 154 F C 2.439 178.271 175.800 0.052 0.000 1.096 154 F CA 1.219 59.245 58.000 0.044 0.000 1.255 154 F CB -1.566 37.456 39.000 0.037 0.000 0.997 154 F HN 0.214 nan 8.300 nan 0.000 0.479 155 D N -0.356 120.184 120.400 0.233 0.000 2.123 155 D HA -0.146 4.495 4.640 0.001 0.000 0.196 155 D C 2.252 178.626 176.300 0.123 0.000 0.992 155 D CA 1.943 56.029 54.000 0.144 0.000 0.833 155 D CB -0.790 40.069 40.800 0.098 0.000 0.954 155 D HN 0.216 nan 8.370 nan 0.000 0.455 156 T N -0.135 114.492 114.554 0.121 0.000 2.788 156 T HA -0.078 4.273 4.350 0.001 0.000 0.268 156 T C 1.957 176.751 174.700 0.156 0.000 1.044 156 T CA 1.425 63.593 62.100 0.115 0.000 1.139 156 T CB -0.545 68.382 68.868 0.098 0.000 0.867 156 T HN 0.276 nan 8.240 nan 0.000 0.454 157 G N 0.934 109.849 108.800 0.192 0.000 2.402 157 G HA2 -0.136 3.825 3.960 0.001 0.000 0.216 157 G HA3 -0.136 3.825 3.960 0.001 0.000 0.216 157 G C 1.694 176.703 174.900 0.181 0.000 1.162 157 G CA 0.730 45.975 45.100 0.241 0.000 0.777 157 G HN 0.426 nan 8.290 nan 0.000 0.539 158 V N 0.893 120.886 119.914 0.132 0.000 2.261 158 V HA -0.198 3.923 4.120 0.001 0.000 0.246 158 V C 2.594 178.717 176.094 0.048 0.000 1.047 158 V CA 2.319 64.667 62.300 0.079 0.000 1.015 158 V CB -0.528 31.340 31.823 0.076 0.000 0.642 158 V HN 0.606 nan 8.190 nan 0.000 0.446 159 E N 0.012 120.248 120.200 0.059 0.000 2.118 159 E HA -0.259 4.092 4.350 0.001 0.000 0.195 159 E C 1.945 178.552 176.600 0.011 0.000 0.992 159 E CA 1.475 57.896 56.400 0.036 0.000 0.804 159 E CB -0.011 29.718 29.700 0.048 0.000 0.741 159 E HN 0.582 nan 8.360 nan 0.000 0.458 160 E N -0.994 119.225 120.200 0.032 0.000 2.478 160 E HA 0.044 4.395 4.350 0.001 0.000 0.194 160 E C 1.036 177.474 176.600 -0.269 0.000 1.045 160 E CA 0.754 57.139 56.400 -0.026 0.000 0.868 160 E CB 0.972 30.762 29.700 0.151 0.000 0.885 160 E HN 0.467 nan 8.360 nan 0.000 0.505 161 G N 0.803 109.465 108.800 -0.230 0.000 2.134 161 G HA2 -0.244 3.716 3.960 0.001 0.000 0.209 161 G HA3 -0.244 3.716 3.960 0.001 0.000 0.209 161 G C 0.447 175.075 174.900 -0.453 0.000 0.993 161 G CA 0.017 44.914 45.100 -0.339 0.000 0.669 161 G HN 0.237 nan 8.290 nan 0.000 0.519 162 F N 0.173 120.133 119.950 0.018 0.000 2.717 162 F HA 0.514 5.042 4.527 0.000 0.000 0.295 162 F C 1.323 177.127 175.800 0.006 0.000 1.117 162 F CA -0.114 57.895 58.000 0.014 0.000 1.361 162 F CB 0.516 39.527 39.000 0.019 0.000 1.112 162 F HN 0.144 nan 8.300 nan 0.000 0.594 163 I N 0.149 120.806 120.570 0.144 0.000 2.498 163 I HA 0.245 4.416 4.170 0.001 0.000 0.290 163 I C -0.405 175.735 176.117 0.038 0.000 1.032 163 I CA -1.027 60.317 61.300 0.073 0.000 1.073 163 I CB 2.121 40.154 38.000 0.053 0.000 1.251 163 I HN -0.254 nan 8.210 nan 0.000 0.426 164 K N 6.000 126.413 120.400 0.022 0.000 2.237 164 K HA 0.228 4.549 4.320 0.001 0.000 0.270 164 K C -1.683 174.930 176.600 0.021 0.000 1.015 164 K CA -1.258 55.038 56.287 0.015 0.000 0.949 164 K CB 0.791 33.299 32.500 0.013 0.000 0.976 164 K HN 0.233 nan 8.250 nan 0.000 0.472 165 P HA -0.229 nan 4.420 nan 0.000 0.215 165 P C 1.202 178.524 177.300 0.037 0.000 1.163 165 P CA 1.475 64.594 63.100 0.031 0.000 0.894 165 P CB 0.050 31.765 31.700 0.025 0.000 0.791 166 G N -0.173 108.647 108.800 0.033 0.000 2.442 166 G HA2 -0.266 3.695 3.960 0.001 0.000 0.219 166 G HA3 -0.266 3.695 3.960 0.001 0.000 0.219 166 G C 1.650 176.579 174.900 0.049 0.000 1.141 166 G CA 0.998 46.122 45.100 0.041 0.000 0.763 166 G HN 0.379 nan 8.290 nan 0.000 0.554 167 A N 0.604 123.443 122.820 0.031 0.000 2.015 167 A HA 0.064 4.385 4.320 0.001 0.000 0.219 167 A C 2.276 179.854 177.584 -0.010 0.000 1.163 167 A CA 1.879 53.925 52.037 0.015 0.000 0.646 167 A CB -0.342 18.654 19.000 -0.006 0.000 0.806 167 A HN 0.317 nan 8.150 nan 0.000 0.448 168 R N 1.189 121.694 120.500 0.008 0.000 2.127 168 R HA -0.095 4.246 4.340 0.001 0.000 0.238 168 R C 0.960 177.297 176.300 0.061 0.000 1.134 168 R CA 1.926 58.039 56.100 0.022 0.000 0.975 168 R CB -0.638 29.703 30.300 0.068 0.000 0.865 168 R HN 0.509 nan 8.270 nan 0.000 0.447 169 N N 0.201 118.954 118.700 0.088 0.000 2.461 169 N HA 0.005 4.746 4.740 0.001 0.000 0.188 169 N C 1.319 176.956 175.510 0.211 0.000 1.134 169 N CA 0.605 53.744 53.050 0.148 0.000 0.878 169 N CB 0.047 38.624 38.487 0.150 0.000 0.972 169 N HN 0.344 nan 8.380 nan 0.000 0.456 170 I N 0.362 121.011 120.570 0.133 0.000 2.286 170 I HA -0.139 4.032 4.170 0.001 0.000 0.248 170 I C 0.311 176.404 176.117 -0.041 0.000 1.115 170 I CA 0.672 62.030 61.300 0.097 0.000 1.392 170 I CB -0.016 38.014 38.000 0.050 0.000 1.065 170 I HN -0.171 nan 8.210 nan 0.000 0.418 171 V N 2.963 122.877 119.914 -0.000 0.000 2.427 171 V HA 0.102 4.223 4.120 0.001 0.000 0.268 171 V C 0.204 176.301 176.094 0.005 0.000 1.046 171 V CA -0.272 62.035 62.300 0.011 0.000 0.970 171 V CB 0.970 32.874 31.823 0.135 0.000 1.001 171 V HN -0.085 nan 8.190 nan 0.000 0.476 172 V N 5.623 125.494 119.914 -0.072 0.000 2.465 172 V HA 0.603 4.723 4.120 0.001 0.000 0.279 172 V C 0.384 176.489 176.094 0.019 0.000 1.045 172 V CA 0.003 62.287 62.300 -0.027 0.000 0.938 172 V CB 1.576 33.339 31.823 -0.100 0.000 0.986 172 V HN 1.068 nan 8.190 nan 0.000 0.467 173 S N 3.165 118.898 115.700 0.054 0.000 2.595 173 S HA 0.991 5.462 4.470 0.001 0.000 0.281 173 S C -0.704 173.939 174.600 0.071 0.000 1.117 173 S CA -0.295 57.943 58.200 0.064 0.000 0.873 173 S CB 2.421 65.668 63.200 0.078 0.000 1.108 173 S HN 1.567 nan 8.310 nan 0.000 0.477 174 A N 1.130 123.996 122.820 0.076 0.000 2.608 174 A HA 0.835 5.156 4.320 0.001 0.000 0.292 174 A C -2.844 174.784 177.584 0.075 0.000 1.066 174 A CA -1.321 50.757 52.037 0.069 0.000 0.676 174 A CB 0.977 20.011 19.000 0.058 0.000 1.277 174 A HN 0.561 nan 8.150 nan 0.000 0.413 175 P HA 0.099 nan 4.420 nan 0.000 0.245 175 P C 0.441 177.763 177.300 0.037 0.000 1.206 175 P CA 1.229 64.362 63.100 0.054 0.000 0.781 175 P CB 0.118 31.841 31.700 0.039 0.000 0.994 176 T N -5.710 108.865 114.554 0.035 0.000 2.883 176 T HA 0.672 5.023 4.350 0.001 0.000 0.301 176 T C 1.045 175.761 174.700 0.026 0.000 1.158 176 T CA -0.245 61.868 62.100 0.022 0.000 1.007 176 T CB 1.717 70.592 68.868 0.012 0.000 1.186 176 T HN -0.139 nan 8.240 nan 0.000 0.499 177 A N 1.348 124.179 122.820 0.019 0.000 1.933 177 A HA -0.028 4.293 4.320 0.001 0.000 0.218 177 A C 2.229 179.824 177.584 0.019 0.000 1.175 177 A CA 2.056 54.103 52.037 0.017 0.000 0.628 177 A CB -0.878 18.126 19.000 0.007 0.000 0.814 177 A HN 0.969 nan 8.150 nan 0.000 0.444 178 K N -0.334 120.076 120.400 0.017 0.000 2.002 178 K HA -0.214 4.107 4.320 0.001 0.000 0.209 178 K C 2.123 178.741 176.600 0.030 0.000 1.048 178 K CA 1.797 58.097 56.287 0.021 0.000 0.930 178 K CB -0.207 32.302 32.500 0.016 0.000 0.714 178 K HN 0.609 nan 8.250 nan 0.000 0.438 179 E N 0.304 120.523 120.200 0.031 0.000 2.106 179 E HA -0.149 4.202 4.350 0.001 0.000 0.192 179 E C 0.771 177.400 176.600 0.047 0.000 0.984 179 E CA 0.250 56.673 56.400 0.038 0.000 0.806 179 E CB -0.009 29.713 29.700 0.037 0.000 0.750 179 E HN 0.160 nan 8.360 nan 0.000 0.458 186 E N -0.001 120.271 120.200 0.119 0.000 2.498 186 E HA 0.056 4.406 4.350 0.001 0.000 0.203 186 E C 0.343 177.016 176.600 0.123 0.000 1.013 186 E CA -0.477 55.975 56.400 0.087 0.000 0.927 186 E CB 0.055 29.795 29.700 0.067 0.000 1.012 186 E HN 0.068 nan 8.360 nan 0.000 0.482 187 Y N 2.948 123.290 120.300 0.070 0.000 2.411 187 Y HA 0.202 4.753 4.550 0.001 0.000 0.333 187 Y C 0.124 176.063 175.900 0.064 0.000 1.186 187 Y CA 0.611 58.756 58.100 0.076 0.000 1.381 187 Y CB 0.852 39.376 38.460 0.106 0.000 1.273 187 Y HN 0.084 nan 8.280 nan 0.000 0.546 188 T N 0.000 114.113 114.554 -0.735 0.000 3.816 188 T HA 0.000 4.351 4.350 0.001 0.000 0.228 188 T CA 0.000 61.735 62.100 -0.609 0.000 1.349 188 T CB 0.000 68.724 68.868 -0.239 0.000 0.612 188 T HN 0.000 nan 8.240 nan 0.000 0.658