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 2znw_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEITXXX XXXXXXXXXX XXDIQLQESG PSLVKPSQTL SLTcSVTGDS DATA SEQUENCE ITSDYWSWIR KFPGNRLEYM GYVSYSGSTY YNPSLKSRIS ITRDTSKNQY DATA SEQUENCE YLDLNSVTTE DTATYYcANW DGDYWGQGTL VTVSAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.294 176.300 -0.011 0.000 2.045 1 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 1 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 2 I N 0.935 121.493 120.570 -0.020 0.000 2.618 2 I HA 0.104 4.276 4.170 0.003 0.000 0.284 2 I C 0.117 176.226 176.117 -0.013 0.000 1.146 2 I CA -0.042 61.250 61.300 -0.014 0.000 1.425 2 I CB 0.640 38.625 38.000 -0.024 0.000 1.383 2 I HN -0.009 nan 8.210 nan 0.000 0.562 3 V N 7.934 127.849 119.914 0.003 0.000 2.427 3 V HA 0.374 4.495 4.120 0.003 0.000 0.286 3 V C 0.044 176.146 176.094 0.013 0.000 1.034 3 V CA -0.624 61.685 62.300 0.015 0.000 0.893 3 V CB 1.449 33.288 31.823 0.025 0.000 0.982 3 V HN 0.429 nan 8.190 nan 0.000 0.452 4 L N 4.226 125.458 121.223 0.015 0.000 2.305 4 L HA 0.541 4.883 4.340 0.003 0.000 0.284 4 L C -0.022 176.876 176.870 0.046 0.000 1.013 4 L CA -0.208 54.638 54.840 0.010 0.000 0.819 4 L CB 1.855 43.889 42.059 -0.042 0.000 1.227 4 L HN 0.568 nan 8.230 nan 0.000 0.417 5 T N 2.790 117.378 114.554 0.057 0.000 2.756 5 T HA 0.339 4.691 4.350 0.003 0.000 0.290 5 T C -0.270 174.485 174.700 0.092 0.000 0.985 5 T CA -0.514 61.630 62.100 0.073 0.000 0.955 5 T CB 1.143 70.050 68.868 0.065 0.000 0.930 5 T HN 0.470 nan 8.240 nan 0.000 0.451 6 Q N 2.025 121.888 119.800 0.105 0.000 2.256 6 Q HA 0.653 4.995 4.340 0.003 0.000 0.257 6 Q C -0.237 175.827 176.000 0.106 0.000 0.936 6 Q CA -0.739 55.142 55.803 0.131 0.000 0.903 6 Q CB 1.680 30.508 28.738 0.150 0.000 1.263 6 Q HN 0.779 nan 8.270 nan 0.000 0.440 7 S N 1.415 117.179 115.700 0.106 0.000 2.564 7 S HA 0.721 5.193 4.470 0.003 0.000 0.274 7 S C -2.798 171.838 174.600 0.060 0.000 1.124 7 S CA -1.369 56.874 58.200 0.072 0.000 0.869 7 S CB 2.045 65.280 63.200 0.058 0.000 1.105 7 S HN 0.338 nan 8.310 nan 0.000 0.472 8 P HA 0.398 nan 4.420 nan 0.000 0.276 8 P C 0.790 178.112 177.300 0.037 0.000 1.261 8 P CA -0.438 62.681 63.100 0.032 0.000 0.800 8 P CB 0.705 32.416 31.700 0.018 0.000 1.066 9 A N 0.802 123.643 122.820 0.036 0.000 1.930 9 A HA 0.041 4.363 4.320 0.003 0.000 0.217 9 A C 1.135 178.735 177.584 0.026 0.000 1.175 9 A CA 1.956 54.014 52.037 0.035 0.000 0.627 9 A CB -1.219 17.803 19.000 0.038 0.000 0.815 9 A HN 0.750 nan 8.150 nan 0.000 0.443 10 T N -3.752 110.816 114.554 0.025 0.000 2.896 10 T HA 0.667 5.019 4.350 0.003 0.000 0.297 10 T C -1.002 173.709 174.700 0.018 0.000 1.108 10 T CA -0.646 61.469 62.100 0.024 0.000 1.004 10 T CB 1.605 70.491 68.868 0.029 0.000 1.159 10 T HN 0.247 nan 8.240 nan 0.000 0.499 11 L N 1.299 122.533 121.223 0.018 0.000 2.470 11 L HA 0.602 4.944 4.340 0.003 0.000 0.268 11 L C -0.496 176.382 176.870 0.014 0.000 0.964 11 L CA -0.601 54.242 54.840 0.006 0.000 0.839 11 L CB 2.399 44.448 42.059 -0.016 0.000 1.276 11 L HN 0.835 nan 8.230 nan 0.000 0.403 12 S N 2.244 117.949 115.700 0.009 0.000 2.525 12 S HA 0.691 5.163 4.470 0.003 0.000 0.278 12 S C -0.867 173.733 174.600 -0.000 0.000 1.234 12 S CA -0.356 57.850 58.200 0.011 0.000 1.058 12 S CB 1.629 64.833 63.200 0.008 0.000 0.983 12 S HN 0.389 nan 8.310 nan 0.000 0.495 13 V N 3.930 123.846 119.914 0.003 0.000 2.969 13 V HA 0.468 4.590 4.120 0.003 0.000 0.304 13 V C -0.555 175.535 176.094 -0.006 0.000 1.192 13 V CA -0.610 61.685 62.300 -0.009 0.000 0.962 13 V CB 2.448 34.258 31.823 -0.022 0.000 1.045 13 V HN 0.914 nan 8.190 nan 0.000 0.428 14 T N 7.512 122.058 114.554 -0.014 0.000 2.907 14 T HA 0.403 4.755 4.350 0.003 0.000 0.298 14 T C -2.641 172.048 174.700 -0.019 0.000 1.017 14 T CA -0.849 61.242 62.100 -0.015 0.000 1.118 14 T CB 1.041 69.899 68.868 -0.018 0.000 0.948 14 T HN 0.566 nan 8.240 nan 0.000 0.531 15 P HA 0.250 nan 4.420 nan 0.000 0.268 15 P C 1.185 178.468 177.300 -0.029 0.000 1.208 15 P CA 0.816 63.904 63.100 -0.019 0.000 0.777 15 P CB 0.265 31.958 31.700 -0.013 0.000 0.875 16 G N 0.968 109.744 108.800 -0.040 0.000 2.299 16 G HA2 -0.223 3.739 3.960 0.003 0.000 0.237 16 G HA3 -0.223 3.739 3.960 0.003 0.000 0.237 16 G C 0.524 175.391 174.900 -0.054 0.000 1.027 16 G CA -0.268 44.805 45.100 -0.045 0.000 0.619 16 G HN 0.540 nan 8.290 nan 0.000 0.513 17 N N 0.923 119.592 118.700 -0.052 0.000 2.424 17 N HA 0.613 5.355 4.740 0.003 0.000 0.257 17 N C -0.098 175.365 175.510 -0.078 0.000 1.250 17 N CA 0.429 53.444 53.050 -0.058 0.000 0.946 17 N CB 1.163 39.621 38.487 -0.048 0.000 1.175 17 N HN 0.306 nan 8.380 nan 0.000 0.477 18 S N -0.313 115.338 115.700 -0.082 0.000 2.503 18 S HA 0.673 5.144 4.470 0.003 0.000 0.301 18 S C -0.297 174.242 174.600 -0.102 0.000 1.087 18 S CA -0.816 57.321 58.200 -0.105 0.000 1.042 18 S CB 1.371 64.511 63.200 -0.100 0.000 1.043 18 S HN 0.381 nan 8.310 nan 0.000 0.489 19 V N -0.150 119.686 119.914 -0.130 0.000 3.102 19 V HA 0.907 5.029 4.120 0.003 0.000 0.312 19 V C -0.577 175.425 176.094 -0.153 0.000 1.135 19 V CA -0.699 61.523 62.300 -0.129 0.000 1.022 19 V CB 2.042 33.783 31.823 -0.137 0.000 1.056 19 V HN 0.687 nan 8.190 nan 0.000 0.436 20 S N 3.036 118.655 115.700 -0.136 0.000 2.707 20 S HA 0.714 5.186 4.470 0.003 0.000 0.303 20 S C -0.589 173.929 174.600 -0.137 0.000 1.132 20 S CA -0.558 57.556 58.200 -0.143 0.000 1.046 20 S CB 0.896 64.039 63.200 -0.095 0.000 1.004 20 S HN 0.718 nan 8.310 nan 0.000 0.483 21 L N 2.087 123.184 121.223 -0.209 0.000 2.343 21 L HA 0.709 5.051 4.340 0.003 0.000 0.275 21 L C 0.404 177.262 176.870 -0.019 0.000 1.056 21 L CA -0.594 54.160 54.840 -0.143 0.000 0.804 21 L CB 1.551 43.465 42.059 -0.241 0.000 1.203 21 L HN 0.526 nan 8.230 nan 0.000 0.440 22 S N 0.913 116.697 115.700 0.141 0.000 2.513 22 S HA 0.581 5.053 4.470 0.003 0.000 0.299 22 S C -1.173 173.643 174.600 0.361 0.000 1.087 22 S CA -0.501 57.841 58.200 0.236 0.000 1.012 22 S CB 1.570 64.847 63.200 0.127 0.000 1.044 22 S HN 0.731 nan 8.310 nan 0.000 0.485 23 c N 5.523 124.364 118.600 0.402 0.000 2.446 23 c HA 0.841 5.413 4.570 0.003 0.000 0.329 23 c C -0.707 173.530 174.090 0.245 0.000 1.166 23 c CA -0.637 55.847 56.329 0.258 0.000 1.341 23 c CB 0.203 42.745 42.510 0.053 0.000 1.970 23 c HN 1.086 nan 8.230 nan 0.000 0.452 24 R N 4.611 125.208 120.500 0.161 0.000 2.670 24 R HA 0.882 5.223 4.340 0.003 0.000 0.289 24 R C -0.870 175.497 176.300 0.112 0.000 0.965 24 R CA -0.250 55.941 56.100 0.151 0.000 0.899 24 R CB 1.466 31.826 30.300 0.100 0.000 1.173 24 R HN 0.820 nan 8.270 nan 0.000 0.456 25 A N 1.798 124.696 122.820 0.130 0.000 2.317 25 A HA 0.365 4.687 4.320 0.003 0.000 0.327 25 A C 0.849 178.470 177.584 0.062 0.000 1.178 25 A CA -0.464 51.623 52.037 0.083 0.000 0.817 25 A CB 1.340 20.403 19.000 0.106 0.000 1.189 25 A HN 1.025 nan 8.150 nan 0.000 0.489 26 S N 1.179 116.903 115.700 0.040 0.000 2.440 26 S HA -0.100 4.372 4.470 0.003 0.000 0.238 26 S C 0.708 175.329 174.600 0.034 0.000 1.010 26 S CA 1.388 59.608 58.200 0.034 0.000 0.972 26 S CB -0.476 62.739 63.200 0.026 0.000 0.774 26 S HN 1.003 nan 8.310 nan 0.000 0.501 27 Q N -0.734 119.089 119.800 0.038 0.000 2.693 27 Q HA 0.553 4.895 4.340 0.003 0.000 0.306 27 Q C -1.253 174.781 176.000 0.055 0.000 0.969 27 Q CA -0.921 54.906 55.803 0.040 0.000 0.757 27 Q CB 0.957 29.714 28.738 0.032 0.000 1.494 27 Q HN -0.029 nan 8.270 nan 0.000 0.459 28 S N 0.437 116.168 115.700 0.052 0.000 2.516 28 S HA 0.282 4.754 4.470 0.003 0.000 0.282 28 S C 0.558 175.202 174.600 0.073 0.000 1.286 28 S CA -0.311 57.928 58.200 0.065 0.000 1.066 28 S CB -0.385 62.842 63.200 0.046 0.000 0.884 28 S HN 0.505 nan 8.310 nan 0.000 0.491 29 I N 2.037 122.675 120.570 0.113 0.000 3.994 29 I HA 0.490 4.662 4.170 0.003 0.000 0.323 29 I C 0.878 177.064 176.117 0.115 0.000 1.501 29 I CA -0.286 61.064 61.300 0.083 0.000 1.112 29 I CB -0.346 37.660 38.000 0.010 0.000 1.254 29 I HN 0.793 nan 8.210 nan 0.000 0.495 30 G N 4.057 112.944 108.800 0.146 0.000 2.596 30 G HA2 -0.437 3.525 3.960 0.003 0.000 0.304 30 G HA3 -0.437 3.525 3.960 0.003 0.000 0.304 30 G C 0.463 175.495 174.900 0.220 0.000 1.189 30 G CA 0.910 46.090 45.100 0.132 0.000 0.986 30 G HN 0.776 nan 8.290 nan 0.000 0.548 31 N N 1.535 120.332 118.700 0.162 0.000 2.238 31 N HA 0.110 4.852 4.740 0.003 0.000 0.222 31 N C 0.184 175.743 175.510 0.081 0.000 1.133 31 N CA 0.194 53.366 53.050 0.204 0.000 0.854 31 N CB -0.150 38.432 38.487 0.160 0.000 1.041 31 N HN 0.441 nan 8.380 nan 0.000 0.510 32 N N 1.255 119.925 118.700 -0.049 0.000 3.331 32 N HA 0.099 4.840 4.740 0.003 0.000 0.303 32 N C -1.071 174.000 175.510 -0.733 0.000 1.326 32 N CA -0.046 52.883 53.050 -0.202 0.000 1.207 32 N CB 0.539 39.008 38.487 -0.030 0.000 1.477 32 N HN 0.268 nan 8.380 nan 0.000 0.541 33 L N 2.034 122.608 121.223 -1.082 0.000 2.476 33 L HA 0.377 4.719 4.340 0.003 0.000 0.269 33 L C -1.262 174.872 176.870 -1.226 0.000 0.965 33 L CA -0.335 53.768 54.840 -1.227 0.000 0.845 33 L CB 1.505 42.646 42.059 -1.531 0.000 1.259 33 L HN 0.320 nan 8.230 nan 0.000 0.403 34 H N 2.759 121.413 119.070 -0.694 0.000 2.679 34 H HA 0.397 4.954 4.556 0.003 0.000 0.367 34 H C -1.558 173.377 175.328 -0.655 0.000 1.162 34 H CA -0.479 55.201 56.048 -0.614 0.000 1.181 34 H CB 1.600 30.976 29.762 -0.643 0.000 1.693 34 H HN 0.569 nan 8.280 nan 0.000 0.538 35 W N 1.490 122.635 121.300 -0.260 0.000 2.532 35 W HA 0.383 5.045 4.660 0.003 0.000 0.321 35 W C -0.928 175.399 176.519 -0.320 0.000 1.037 35 W CA -0.601 56.651 57.345 -0.155 0.000 1.220 35 W CB 0.907 30.327 29.460 -0.066 0.000 1.361 35 W HN 0.413 nan 8.180 nan 0.000 0.468 36 Y N 1.409 121.865 120.300 0.261 0.000 2.446 36 Y HA 0.377 4.928 4.550 0.003 0.000 0.338 36 Y C 0.229 176.121 175.900 -0.014 0.000 1.055 36 Y CA -1.234 56.910 58.100 0.072 0.000 1.101 36 Y CB 1.682 40.150 38.460 0.013 0.000 1.221 36 Y HN 0.307 nan 8.280 nan 0.000 0.460 37 Q N 2.604 122.354 119.800 -0.083 0.000 2.282 37 Q HA 0.346 4.688 4.340 0.003 0.000 0.260 37 Q C -1.425 174.347 176.000 -0.380 0.000 0.964 37 Q CA -0.841 54.689 55.803 -0.454 0.000 0.880 37 Q CB 1.545 29.993 28.738 -0.484 0.000 1.286 37 Q HN 0.772 nan 8.270 nan 0.000 0.445 38 Q N 3.615 123.151 119.800 -0.440 0.000 2.347 38 Q HA 0.313 4.655 4.340 0.003 0.000 0.265 38 Q C -1.341 174.415 176.000 -0.408 0.000 1.024 38 Q CA -0.460 55.134 55.803 -0.350 0.000 0.731 38 Q CB 1.330 29.938 28.738 -0.218 0.000 1.245 38 Q HN 0.531 nan 8.270 nan 0.000 0.472 39 K N 1.032 121.200 120.400 -0.387 0.000 2.168 39 K HA 0.165 4.487 4.320 0.003 0.000 0.258 39 K C 0.022 176.401 176.600 -0.368 0.000 1.010 39 K CA -0.229 55.772 56.287 -0.476 0.000 0.929 39 K CB 1.003 33.301 32.500 -0.337 0.000 0.998 39 K HN 0.547 nan 8.250 nan 0.000 0.479 40 S N 3.098 118.536 115.700 -0.435 0.000 3.074 40 S HA -0.150 4.322 4.470 0.003 0.000 0.359 40 S C -0.140 174.420 174.600 -0.066 0.000 1.207 40 S CA 0.018 58.106 58.200 -0.187 0.000 1.061 40 S CB -0.499 62.787 63.200 0.144 0.000 0.769 40 S HN 0.638 nan 8.310 nan 0.000 0.512 41 H N 2.349 121.422 119.070 0.004 0.000 2.111 41 H HA -0.155 4.403 4.556 0.003 0.000 0.315 41 H C 0.237 175.574 175.328 0.014 0.000 0.885 41 H CA 1.622 57.683 56.048 0.022 0.000 1.042 41 H CB -1.120 28.666 29.762 0.040 0.000 1.589 41 H HN 0.752 nan 8.280 nan 0.000 0.316 42 E N -0.231 120.002 120.200 0.056 0.000 2.445 42 E HA 0.432 4.784 4.350 0.003 0.000 0.273 42 E C -0.259 176.350 176.600 0.015 0.000 0.961 42 E CA -0.821 55.600 56.400 0.036 0.000 0.807 42 E CB 1.451 31.133 29.700 -0.029 0.000 1.362 42 E HN 0.358 nan 8.360 nan 0.000 0.453 43 S N 0.342 116.050 115.700 0.013 0.000 2.617 43 S HA 0.456 4.928 4.470 0.003 0.000 0.269 43 S C -2.468 171.880 174.600 -0.420 0.000 1.292 43 S CA -1.313 56.835 58.200 -0.086 0.000 1.010 43 S CB 0.619 63.893 63.200 0.124 0.000 0.944 43 S HN 0.142 nan 8.310 nan 0.000 0.536 44 P HA 0.189 nan 4.420 nan 0.000 0.268 44 P C -0.544 176.281 177.300 -0.791 0.000 1.208 44 P CA -0.167 62.359 63.100 -0.957 0.000 0.777 44 P CB 0.367 31.113 31.700 -1.589 0.000 0.875 45 R N 2.211 122.475 120.500 -0.394 0.000 2.513 45 R HA 0.390 4.732 4.340 0.003 0.000 0.301 45 R C -1.143 175.108 176.300 -0.083 0.000 0.968 45 R CA -1.102 54.864 56.100 -0.222 0.000 0.872 45 R CB 0.816 30.992 30.300 -0.208 0.000 1.177 45 R HN 0.315 nan 8.270 nan 0.000 0.444 46 L N 5.594 126.784 121.223 -0.056 0.000 2.410 46 L HA 0.116 4.458 4.340 0.003 0.000 0.273 46 L C 0.294 177.029 176.870 -0.226 0.000 1.144 46 L CA 0.689 55.391 54.840 -0.230 0.000 0.863 46 L CB 0.769 42.703 42.059 -0.209 0.000 1.140 46 L HN 0.809 nan 8.230 nan 0.000 0.463 47 L N 5.074 126.152 121.223 -0.241 0.000 2.349 47 L HA 0.279 4.621 4.340 0.003 0.000 0.200 47 L C -0.034 176.763 176.870 -0.122 0.000 1.064 47 L CA 0.130 54.834 54.840 -0.227 0.000 0.821 47 L CB 0.209 42.091 42.059 -0.295 0.000 1.027 47 L HN 0.411 nan 8.230 nan 0.000 0.476 48 I N 0.935 121.474 120.570 -0.052 0.000 2.582 48 I HA 0.240 4.412 4.170 0.003 0.000 0.292 48 I C -0.514 175.600 176.117 -0.004 0.000 1.066 48 I CA -0.495 60.828 61.300 0.038 0.000 1.053 48 I CB 1.927 40.033 38.000 0.175 0.000 1.241 48 I HN 0.160 nan 8.210 nan 0.000 0.421 49 K N 4.446 124.845 120.400 -0.001 0.000 2.208 49 K HA 0.508 4.830 4.320 0.003 0.000 0.247 49 K C -1.073 175.586 176.600 0.098 0.000 0.953 49 K CA -0.558 55.720 56.287 -0.014 0.000 0.837 49 K CB 1.250 33.668 32.500 -0.137 0.000 1.131 49 K HN 0.333 nan 8.250 nan 0.000 0.431 50 Y N 1.102 121.471 120.300 0.115 0.000 3.037 50 Y HA -0.338 4.213 4.550 0.003 0.000 0.204 50 Y C 1.080 176.974 175.900 -0.011 0.000 1.275 50 Y CA 1.093 59.167 58.100 -0.043 0.000 1.066 50 Y CB -2.400 36.072 38.460 0.019 0.000 1.305 50 Y HN 1.063 nan 8.280 nan 0.000 0.499 51 A N -1.363 121.493 122.820 0.059 0.000 2.070 51 A HA -0.391 3.931 4.320 0.003 0.000 0.231 51 A C 1.724 179.459 177.584 0.252 0.000 0.501 51 A CA 2.912 55.078 52.037 0.216 0.000 1.119 51 A CB -2.047 17.163 19.000 0.350 0.000 1.430 51 A HN 1.778 nan 8.150 nan 0.000 0.706 52 S N -1.148 114.665 115.700 0.187 0.000 2.817 52 S HA 0.390 4.861 4.470 0.003 0.000 0.262 52 S C 0.077 174.741 174.600 0.108 0.000 1.051 52 S CA 0.552 58.835 58.200 0.139 0.000 1.185 52 S CB 0.083 63.351 63.200 0.114 0.000 1.152 52 S HN 0.760 nan 8.310 nan 0.000 0.653 53 Q N 2.196 122.069 119.800 0.122 0.000 2.267 53 Q HA 0.522 4.863 4.340 0.003 0.000 0.255 53 Q C -0.485 175.557 176.000 0.071 0.000 0.923 53 Q CA -0.268 55.594 55.803 0.097 0.000 0.925 53 Q CB 1.284 30.100 28.738 0.130 0.000 1.195 53 Q HN 0.298 nan 8.270 nan 0.000 0.417 54 S N 2.293 118.025 115.700 0.052 0.000 2.593 54 S HA 0.284 4.755 4.470 0.003 0.000 0.269 54 S C 0.192 174.804 174.600 0.020 0.000 1.334 54 S CA -0.390 57.833 58.200 0.037 0.000 1.015 54 S CB 0.461 63.682 63.200 0.036 0.000 0.912 54 S HN 0.378 nan 8.310 nan 0.000 0.541 55 I N 1.497 122.069 120.570 0.002 0.000 2.404 55 I HA 0.270 4.441 4.170 0.003 0.000 0.293 55 I C 0.674 176.788 176.117 -0.005 0.000 0.992 55 I CA -0.533 60.757 61.300 -0.017 0.000 1.149 55 I CB 1.196 39.163 38.000 -0.055 0.000 1.315 55 I HN 0.498 nan 8.210 nan 0.000 0.446 56 S N 3.876 119.575 115.700 -0.002 0.000 2.626 56 S HA 0.247 4.719 4.470 0.003 0.000 0.303 56 S C 1.242 175.843 174.600 0.001 0.000 1.256 56 S CA 1.279 59.483 58.200 0.006 0.000 1.069 56 S CB -0.163 63.043 63.200 0.010 0.000 0.807 56 S HN 1.183 nan 8.310 nan 0.000 0.500 57 G N 3.921 112.729 108.800 0.013 0.000 2.176 57 G HA2 -0.185 3.776 3.960 0.003 0.000 0.253 57 G HA3 -0.185 3.776 3.960 0.003 0.000 0.253 57 G C 0.053 174.964 174.900 0.018 0.000 0.979 57 G CA 0.023 45.132 45.100 0.015 0.000 0.641 57 G HN 0.630 nan 8.290 nan 0.000 0.530 58 I N 1.738 122.321 120.570 0.022 0.000 2.359 58 I HA 0.349 4.521 4.170 0.003 0.000 0.294 58 I C -1.807 174.383 176.117 0.121 0.000 0.987 58 I CA -2.792 58.535 61.300 0.046 0.000 1.225 58 I CB 0.874 38.869 38.000 -0.007 0.000 1.366 58 I HN -0.150 nan 8.210 nan 0.000 0.466 59 P HA 0.043 nan 4.420 nan 0.000 0.264 59 P C 0.816 178.224 177.300 0.180 0.000 1.193 59 P CA 0.042 63.250 63.100 0.181 0.000 0.763 59 P CB 0.413 32.237 31.700 0.207 0.000 0.810 60 S N 2.987 118.731 115.700 0.073 0.000 2.595 60 S HA -0.155 4.317 4.470 0.003 0.000 0.235 60 S C 1.324 175.916 174.600 -0.013 0.000 0.974 60 S CA 0.269 58.496 58.200 0.044 0.000 0.942 60 S CB -0.646 62.565 63.200 0.019 0.000 0.766 60 S HN 0.544 nan 8.310 nan 0.000 0.536 61 R N -0.214 120.226 120.500 -0.099 0.000 2.280 61 R HA 0.173 4.515 4.340 0.003 0.000 0.207 61 R C -0.456 175.624 176.300 -0.368 0.000 1.043 61 R CA 0.250 56.198 56.100 -0.254 0.000 1.006 61 R CB -0.550 29.545 30.300 -0.343 0.000 0.885 61 R HN 0.391 nan 8.270 nan 0.000 0.467 62 F N 1.888 121.802 119.950 -0.060 0.000 2.394 62 F HA 0.346 4.875 4.527 0.003 0.000 0.340 62 F C 0.593 176.341 175.800 -0.086 0.000 1.105 62 F CA -0.318 57.629 58.000 -0.089 0.000 1.124 62 F CB 1.608 40.566 39.000 -0.069 0.000 1.145 62 F HN 0.062 nan 8.300 nan 0.000 0.505 63 S N 0.958 116.692 115.700 0.056 0.000 2.547 63 S HA 0.872 5.344 4.470 0.003 0.000 0.270 63 S C -0.851 173.719 174.600 -0.051 0.000 1.150 63 S CA -0.759 57.447 58.200 0.010 0.000 0.850 63 S CB 1.493 64.689 63.200 -0.006 0.000 1.118 63 S HN 0.976 nan 8.310 nan 0.000 0.461 64 G N 0.261 109.061 108.800 0.000 0.000 2.569 64 G HA2 0.842 4.804 3.960 0.003 0.000 0.300 64 G HA3 0.842 4.804 3.960 0.003 0.000 0.300 64 G C -0.697 174.258 174.900 0.092 0.000 1.269 64 G CA -0.403 44.715 45.100 0.031 0.000 0.959 64 G HN 1.809 nan 8.290 nan 0.000 0.478 65 S N -1.653 114.131 115.700 0.140 0.000 2.643 65 S HA 0.932 5.404 4.470 0.003 0.000 0.270 65 S C -0.151 174.529 174.600 0.133 0.000 1.166 65 S CA 0.041 58.312 58.200 0.119 0.000 0.815 65 S CB 1.490 64.714 63.200 0.040 0.000 1.139 65 S HN 2.688 nan 8.310 nan 0.000 0.472 66 G N -0.118 108.683 108.800 0.003 0.000 2.440 66 G HA2 0.467 4.428 3.960 0.003 0.000 0.684 66 G HA3 0.467 4.428 3.960 0.003 0.000 0.684 66 G C -0.537 174.141 174.900 -0.370 0.000 1.309 66 G CA 0.238 45.188 45.100 -0.250 0.000 0.931 66 G HN 2.402 nan 8.290 nan 0.000 0.612 67 S N -1.270 114.023 115.700 -0.679 0.000 2.636 67 S HA 0.941 5.413 4.470 0.003 0.000 0.268 67 S C 1.347 175.650 174.600 -0.495 0.000 1.159 67 S CA 0.707 58.628 58.200 -0.464 0.000 0.815 67 S CB 1.178 64.315 63.200 -0.105 0.000 1.130 67 S HN 3.039 nan 8.310 nan 0.000 0.471 68 G N 1.383 110.122 108.800 -0.101 0.000 4.230 68 G HA2 -0.389 3.573 3.960 0.003 0.000 0.340 68 G HA3 -0.389 3.573 3.960 0.003 0.000 0.340 68 G C 0.897 175.831 174.900 0.056 0.000 1.315 68 G CA 2.033 47.124 45.100 -0.015 0.000 1.033 68 G HN 2.262 nan 8.290 nan 0.000 0.741 69 T N -2.891 111.610 114.554 -0.087 0.000 3.041 69 T HA 0.428 4.780 4.350 0.003 0.000 0.276 69 T C -0.193 174.493 174.700 -0.023 0.000 0.948 69 T CA 0.815 62.945 62.100 0.051 0.000 0.885 69 T CB 0.948 69.841 68.868 0.043 0.000 1.175 69 T HN 0.451 nan 8.240 nan 0.000 0.529 70 D N 0.978 121.176 120.400 -0.336 0.000 2.391 70 D HA 0.613 5.255 4.640 0.003 0.000 0.245 70 D C -1.371 174.608 176.300 -0.535 0.000 1.069 70 D CA -0.252 53.602 54.000 -0.243 0.000 0.831 70 D CB 1.677 42.388 40.800 -0.149 0.000 1.204 70 D HN 0.208 nan 8.370 nan 0.000 0.503 71 F N 0.142 120.157 119.950 0.108 0.000 2.578 71 F HA 0.399 4.928 4.527 0.002 0.000 0.311 71 F C 0.351 176.329 175.800 0.297 0.000 1.094 71 F CA -0.579 57.538 58.000 0.194 0.000 0.923 71 F CB 2.405 41.518 39.000 0.188 0.000 1.230 71 F HN -0.078 nan 8.300 nan 0.000 0.450 72 T N 3.228 118.021 114.554 0.399 0.000 2.876 72 T HA 0.612 4.964 4.350 0.003 0.000 0.289 72 T C -1.646 172.995 174.700 -0.098 0.000 1.014 72 T CA -0.554 61.644 62.100 0.162 0.000 0.986 72 T CB 1.976 70.864 68.868 0.033 0.000 1.021 72 T HN 0.432 nan 8.240 nan 0.000 0.458 73 L N 2.342 123.204 121.223 -0.603 0.000 2.305 73 L HA 0.709 5.051 4.340 0.003 0.000 0.284 73 L C -0.632 175.951 176.870 -0.478 0.000 1.013 73 L CA -0.038 54.260 54.840 -0.904 0.000 0.819 73 L CB 1.587 42.538 42.059 -1.846 0.000 1.227 73 L HN 0.590 nan 8.230 nan 0.000 0.417 74 S N 6.153 121.673 115.700 -0.300 0.000 2.449 74 S HA 0.659 5.131 4.470 0.003 0.000 0.310 74 S C -0.402 174.081 174.600 -0.196 0.000 1.096 74 S CA -0.351 57.722 58.200 -0.211 0.000 1.095 74 S CB 0.842 63.955 63.200 -0.145 0.000 1.007 74 S HN 0.506 nan 8.310 nan 0.000 0.474 75 I N 3.272 123.702 120.570 -0.233 0.000 2.354 75 I HA 0.303 4.475 4.170 0.003 0.000 0.286 75 I C -0.184 175.761 176.117 -0.286 0.000 1.007 75 I CA -0.680 60.424 61.300 -0.328 0.000 1.167 75 I CB 1.084 38.889 38.000 -0.325 0.000 1.320 75 I HN 0.421 nan 8.210 nan 0.000 0.458 76 N N 3.451 121.971 118.700 -0.300 0.000 2.470 76 N HA 0.124 4.865 4.740 0.003 0.000 0.268 76 N C 0.146 175.524 175.510 -0.220 0.000 1.136 76 N CA 0.704 53.624 53.050 -0.216 0.000 0.961 76 N CB 0.676 39.054 38.487 -0.183 0.000 1.067 76 N HN 0.570 nan 8.380 nan 0.000 0.468 77 S N 1.111 116.717 115.700 -0.156 0.000 3.527 77 S HA -0.140 4.331 4.470 0.003 0.000 0.409 77 S C -0.284 174.232 174.600 -0.140 0.000 0.900 77 S CA -0.195 57.930 58.200 -0.126 0.000 1.320 77 S CB -0.976 62.159 63.200 -0.107 0.000 0.915 77 S HN 0.379 nan 8.310 nan 0.000 0.575 78 V N 4.535 124.372 119.914 -0.129 0.000 2.694 78 V HA 0.081 4.203 4.120 0.003 0.000 0.306 78 V C 1.045 177.108 176.094 -0.052 0.000 1.054 78 V CA 0.354 62.591 62.300 -0.106 0.000 1.161 78 V CB 0.457 32.239 31.823 -0.069 0.000 0.916 78 V HN 0.632 nan 8.190 nan 0.000 0.490 79 E N 2.927 123.114 120.200 -0.022 0.000 2.267 79 E HA 0.257 4.609 4.350 0.003 0.000 0.258 79 E C 1.153 177.792 176.600 0.065 0.000 1.074 79 E CA 0.102 56.513 56.400 0.018 0.000 0.915 79 E CB 0.697 30.414 29.700 0.029 0.000 1.186 79 E HN 0.765 nan 8.360 nan 0.000 0.439 80 T N -2.482 112.109 114.554 0.062 0.000 2.995 80 T HA -0.156 4.196 4.350 0.003 0.000 0.269 80 T C 1.432 176.239 174.700 0.178 0.000 1.091 80 T CA 1.311 63.459 62.100 0.079 0.000 1.128 80 T CB -0.277 68.602 68.868 0.019 0.000 0.891 80 T HN 0.611 nan 8.240 nan 0.000 0.492 81 E N 1.358 121.667 120.200 0.182 0.000 2.338 81 E HA -0.143 4.209 4.350 0.003 0.000 0.197 81 E C 1.196 177.969 176.600 0.288 0.000 1.007 81 E CA 1.193 57.741 56.400 0.247 0.000 0.849 81 E CB -0.392 29.406 29.700 0.164 0.000 0.774 81 E HN 0.381 nan 8.360 nan 0.000 0.506 82 D N 0.909 121.473 120.400 0.275 0.000 2.363 82 D HA -0.018 4.624 4.640 0.003 0.000 0.226 82 D C 0.143 176.624 176.300 0.301 0.000 1.020 82 D CA 0.159 54.340 54.000 0.302 0.000 0.892 82 D CB -0.362 40.608 40.800 0.283 0.000 0.900 82 D HN 0.366 nan 8.370 nan 0.000 0.531 83 F N 0.925 120.942 119.950 0.112 0.000 2.538 83 F HA 0.462 4.991 4.527 0.003 0.000 0.371 83 F C 0.752 176.571 175.800 0.032 0.000 1.087 83 F CA -0.341 57.710 58.000 0.084 0.000 1.250 83 F CB 0.496 39.520 39.000 0.040 0.000 1.110 83 F HN -0.027 nan 8.300 nan 0.000 0.570 84 G N 4.383 113.013 108.800 -0.283 0.000 2.367 84 G HA2 0.296 4.257 3.960 0.003 0.000 0.272 84 G HA3 0.296 4.257 3.960 0.003 0.000 0.272 84 G C -1.627 173.085 174.900 -0.315 0.000 1.271 84 G CA -1.125 43.669 45.100 -0.509 0.000 0.893 84 G HN 0.636 nan 8.290 nan 0.000 0.485 85 M N 0.172 119.499 119.600 -0.454 0.000 2.472 85 M HA 0.588 5.069 4.480 0.003 0.000 0.331 85 M C -1.508 174.355 176.300 -0.728 0.000 1.170 85 M CA -0.545 54.467 55.300 -0.480 0.000 1.009 85 M CB 1.312 33.639 32.600 -0.455 0.000 1.672 85 M HN 0.507 nan 8.290 nan 0.000 0.453 86 Y N 1.944 121.957 120.300 -0.479 0.000 2.331 86 Y HA 0.548 5.100 4.550 0.003 0.000 0.334 86 Y C -0.918 174.795 175.900 -0.312 0.000 0.960 86 Y CA -0.438 57.526 58.100 -0.226 0.000 1.130 86 Y CB 1.398 39.842 38.460 -0.028 0.000 1.164 86 Y HN 0.431 nan 8.280 nan 0.000 0.458 87 F N 2.339 122.485 119.950 0.326 0.000 2.495 87 F HA 0.580 5.109 4.527 0.002 0.000 0.327 87 F C 0.101 176.049 175.800 0.247 0.000 1.103 87 F CA -1.310 56.859 58.000 0.283 0.000 0.949 87 F CB 1.115 40.247 39.000 0.220 0.000 1.142 87 F HN 0.513 nan 8.300 nan 0.000 0.457 88 c N 1.789 120.467 118.600 0.130 0.000 2.398 88 c HA 0.781 5.352 4.570 0.003 0.000 0.364 88 c C -0.482 173.539 174.090 -0.115 0.000 1.219 88 c CA -0.598 55.490 56.329 -0.401 0.000 2.312 88 c CB 1.233 43.146 42.510 -0.994 0.000 2.428 88 c HN 0.883 nan 8.230 nan 0.000 0.564 89 Q N 1.598 121.219 119.800 -0.299 0.000 2.315 89 Q HA 0.468 4.810 4.340 0.003 0.000 0.273 89 Q C -1.411 174.307 176.000 -0.469 0.000 1.053 89 Q CA -0.074 55.488 55.803 -0.402 0.000 0.817 89 Q CB 2.261 30.750 28.738 -0.415 0.000 1.326 89 Q HN 0.972 nan 8.270 nan 0.000 0.423 90 Q N 0.720 120.249 119.800 -0.452 0.000 2.235 90 Q HA 0.539 4.881 4.340 0.003 0.000 0.256 90 Q C -0.408 175.356 176.000 -0.394 0.000 0.951 90 Q CA -0.376 55.169 55.803 -0.430 0.000 0.890 90 Q CB 1.870 30.417 28.738 -0.319 0.000 1.279 90 Q HN 0.515 nan 8.270 nan 0.000 0.444 91 S N 0.522 116.003 115.700 -0.366 0.000 2.952 91 S HA 0.179 4.651 4.470 0.003 0.000 0.251 91 S C 0.295 174.879 174.600 -0.026 0.000 1.021 91 S CA -0.080 57.846 58.200 -0.456 0.000 1.067 91 S CB -0.317 62.495 63.200 -0.647 0.000 1.002 91 S HN 0.726 nan 8.310 nan 0.000 0.574 92 N N 1.713 120.418 118.700 0.008 0.000 2.220 92 N HA 0.129 4.870 4.740 0.003 0.000 0.182 92 N C -0.017 175.581 175.510 0.147 0.000 1.023 92 N CA 0.876 53.970 53.050 0.074 0.000 0.856 92 N CB 0.360 38.859 38.487 0.021 0.000 0.997 92 N HN 0.336 nan 8.380 nan 0.000 0.429 93 S N -1.096 114.698 115.700 0.156 0.000 2.568 93 S HA 0.247 4.718 4.470 0.003 0.000 0.293 93 S C -1.725 173.011 174.600 0.227 0.000 1.089 93 S CA -0.755 57.550 58.200 0.174 0.000 0.945 93 S CB 1.351 64.607 63.200 0.092 0.000 1.077 93 S HN 0.243 nan 8.310 nan 0.000 0.485 94 W N 5.411 126.724 121.300 0.021 0.000 2.338 94 W HA 0.357 5.019 4.660 0.004 0.000 0.307 94 W C -2.563 173.951 176.519 -0.008 0.000 1.167 94 W CA -1.853 55.447 57.345 -0.076 0.000 1.208 94 W CB 0.744 30.113 29.460 -0.153 0.000 1.228 94 W HN 0.444 nan 8.180 nan 0.000 0.499 95 P HA 0.118 nan 4.420 nan 0.000 0.279 95 P C -0.914 175.947 177.300 -0.733 0.000 1.239 95 P CA -0.054 62.063 63.100 -1.638 0.000 0.789 95 P CB 0.887 31.924 31.700 -1.106 0.000 0.933 96 Y N 0.813 120.644 120.300 -0.781 0.000 2.652 96 Y HA 0.268 4.820 4.550 0.003 0.000 0.344 96 Y C 1.604 177.254 175.900 -0.417 0.000 1.254 96 Y CA -0.029 57.763 58.100 -0.514 0.000 1.480 96 Y CB -0.451 37.587 38.460 -0.703 0.000 1.345 96 Y HN 0.416 nan 8.280 nan 0.000 0.617 97 T N -0.646 113.789 114.554 -0.198 0.000 2.894 97 T HA 0.742 5.093 4.350 0.003 0.000 0.309 97 T C -1.121 173.430 174.700 -0.249 0.000 1.208 97 T CA -0.995 61.031 62.100 -0.124 0.000 1.016 97 T CB 1.344 70.177 68.868 -0.058 0.000 1.192 97 T HN 0.206 nan 8.240 nan 0.000 0.491 98 F N 0.337 120.298 119.950 0.019 0.000 2.523 98 F HA 0.723 5.251 4.527 0.002 0.000 0.329 98 F C 1.305 177.135 175.800 0.050 0.000 1.061 98 F CA -0.419 57.596 58.000 0.024 0.000 0.967 98 F CB 1.639 40.628 39.000 -0.018 0.000 1.218 98 F HN 1.025 nan 8.300 nan 0.000 0.480 99 G N 0.004 108.973 108.800 0.282 0.000 2.616 99 G HA2 0.371 4.333 3.960 0.003 0.000 0.268 99 G HA3 0.371 4.333 3.960 0.003 0.000 0.268 99 G C 0.983 176.082 174.900 0.331 0.000 1.213 99 G CA -0.252 44.986 45.100 0.229 0.000 0.926 99 G HN 0.920 nan 8.290 nan 0.000 0.523 100 G N -1.322 107.621 108.800 0.239 0.000 2.509 100 G HA2 0.439 4.401 3.960 0.003 0.000 0.218 100 G HA3 0.439 4.401 3.960 0.003 0.000 0.218 100 G C 1.024 176.087 174.900 0.273 0.000 1.124 100 G CA 1.027 46.269 45.100 0.236 0.000 0.776 100 G HN 2.015 nan 8.290 nan 0.000 0.547 101 G N -2.143 106.775 108.800 0.197 0.000 2.675 101 G HA2 0.157 4.119 3.960 0.003 0.000 0.686 101 G HA3 0.157 4.119 3.960 0.003 0.000 0.686 101 G C -0.608 174.223 174.900 -0.116 0.000 1.215 101 G CA -0.340 44.620 45.100 -0.233 0.000 0.777 101 G HN 0.607 nan 8.290 nan 0.000 0.638 102 T N 1.715 116.175 114.554 -0.157 0.000 2.840 102 T HA 0.504 4.856 4.350 0.003 0.000 0.287 102 T C 0.203 174.895 174.700 -0.013 0.000 0.991 102 T CA -0.582 61.506 62.100 -0.019 0.000 0.964 102 T CB 1.523 70.426 68.868 0.058 0.000 0.954 102 T HN 0.698 nan 8.240 nan 0.000 0.438 103 K N 3.404 123.802 120.400 -0.004 0.000 2.276 103 K HA 0.400 4.722 4.320 0.003 0.000 0.285 103 K C -0.736 175.913 176.600 0.081 0.000 1.062 103 K CA -0.714 55.589 56.287 0.026 0.000 0.918 103 K CB 0.430 32.941 32.500 0.018 0.000 1.055 103 K HN 0.304 nan 8.250 nan 0.000 0.477 104 L N 5.044 126.361 121.223 0.155 0.000 2.260 104 L HA 0.227 4.568 4.340 0.003 0.000 0.289 104 L C -0.658 176.314 176.870 0.170 0.000 1.057 104 L CA 0.345 55.275 54.840 0.149 0.000 0.811 104 L CB 0.930 43.116 42.059 0.211 0.000 1.184 104 L HN 0.644 nan 8.230 nan 0.000 0.429 105 E N 5.296 125.568 120.200 0.119 0.000 2.204 105 E HA 0.528 4.880 4.350 0.003 0.000 0.276 105 E C -1.030 175.622 176.600 0.087 0.000 0.974 105 E CA -0.622 55.850 56.400 0.120 0.000 0.815 105 E CB 2.732 32.478 29.700 0.077 0.000 1.119 105 E HN 0.494 nan 8.360 nan 0.000 0.393 106 I N 2.312 122.927 120.570 0.074 0.000 2.608 106 I HA 0.156 4.328 4.170 0.003 0.000 0.280 106 I C -1.040 175.069 176.117 -0.012 0.000 1.186 106 I CA 0.245 61.569 61.300 0.041 0.000 1.081 106 I CB 1.546 39.597 38.000 0.085 0.000 1.272 106 I HN 0.552 nan 8.210 nan 0.000 0.460 124 I N 0.503 120.909 120.570 -0.274 0.000 2.529 124 I HA 0.474 4.646 4.170 0.003 0.000 0.284 124 I C -0.652 175.345 176.117 -0.201 0.000 1.082 124 I CA -0.112 61.008 61.300 -0.300 0.000 1.406 124 I CB 0.762 38.537 38.000 -0.375 0.000 1.405 124 I HN 0.085 nan 8.210 nan 0.000 0.548 125 Q N 6.510 126.275 119.800 -0.059 0.000 2.365 125 Q HA 0.618 4.960 4.340 0.003 0.000 0.269 125 Q C -1.381 174.635 176.000 0.026 0.000 1.061 125 Q CA -0.888 54.931 55.803 0.026 0.000 0.816 125 Q CB 2.809 31.569 28.738 0.036 0.000 1.325 125 Q HN 0.630 nan 8.270 nan 0.000 0.446 126 L N 1.310 122.575 121.223 0.070 0.000 2.365 126 L HA 0.457 4.799 4.340 0.003 0.000 0.273 126 L C -0.251 176.634 176.870 0.025 0.000 1.000 126 L CA -0.240 54.619 54.840 0.032 0.000 0.819 126 L CB 1.949 44.053 42.059 0.075 0.000 1.284 126 L HN 0.456 nan 8.230 nan 0.000 0.418 127 Q N 1.661 121.445 119.800 -0.026 0.000 2.305 127 Q HA 0.434 4.775 4.340 0.003 0.000 0.271 127 Q C -1.331 174.651 176.000 -0.030 0.000 1.046 127 Q CA -0.849 54.949 55.803 -0.008 0.000 0.798 127 Q CB 2.735 31.471 28.738 -0.003 0.000 1.286 127 Q HN 0.563 nan 8.270 nan 0.000 0.435 128 E N 0.933 121.139 120.200 0.011 0.000 2.301 128 E HA 0.385 4.737 4.350 0.003 0.000 0.275 128 E C -0.716 175.905 176.600 0.035 0.000 1.030 128 E CA -0.190 56.246 56.400 0.060 0.000 0.852 128 E CB 1.394 31.171 29.700 0.128 0.000 1.060 128 E HN 0.526 nan 8.360 nan 0.000 0.401 129 S N 0.506 116.229 115.700 0.038 0.000 2.595 129 S HA 0.952 5.424 4.470 0.003 0.000 0.281 129 S C -0.078 174.511 174.600 -0.018 0.000 1.117 129 S CA -0.393 57.810 58.200 0.005 0.000 0.873 129 S CB 2.139 65.339 63.200 -0.001 0.000 1.108 129 S HN 0.747 nan 8.310 nan 0.000 0.477 130 G N 0.617 109.390 108.800 -0.045 0.000 2.313 130 G HA2 0.534 4.495 3.960 0.003 0.000 0.296 130 G HA3 0.534 4.495 3.960 0.003 0.000 0.296 130 G C -3.408 171.441 174.900 -0.084 0.000 1.356 130 G CA -0.779 44.271 45.100 -0.084 0.000 0.833 130 G HN 0.744 nan 8.290 nan 0.000 0.552 131 P HA 0.307 nan 4.420 nan 0.000 0.269 131 P C 0.629 177.879 177.300 -0.083 0.000 1.209 131 P CA -0.098 62.951 63.100 -0.084 0.000 0.776 131 P CB 1.561 33.206 31.700 -0.091 0.000 0.876 132 S N 0.548 116.213 115.700 -0.058 0.000 2.425 132 S HA 0.030 4.502 4.470 0.003 0.000 0.225 132 S C 0.701 175.277 174.600 -0.040 0.000 1.024 132 S CA 0.444 58.617 58.200 -0.045 0.000 0.951 132 S CB -0.239 62.942 63.200 -0.032 0.000 0.796 132 S HN 0.428 nan 8.310 nan 0.000 0.498 133 L N 1.968 123.166 121.223 -0.041 0.000 2.410 133 L HA 0.662 5.004 4.340 0.003 0.000 0.270 133 L C -1.142 175.704 176.870 -0.041 0.000 0.983 133 L CA -0.711 54.110 54.840 -0.032 0.000 0.822 133 L CB 2.017 44.062 42.059 -0.023 0.000 1.285 133 L HN 0.034 nan 8.230 nan 0.000 0.409 134 V N 1.249 121.141 119.914 -0.037 0.000 3.007 134 V HA 0.728 4.849 4.120 0.003 0.000 0.311 134 V C -0.718 175.359 176.094 -0.029 0.000 1.120 134 V CA -0.952 61.322 62.300 -0.043 0.000 0.980 134 V CB 1.886 33.671 31.823 -0.064 0.000 1.033 134 V HN 0.640 nan 8.190 nan 0.000 0.429 135 K N 1.891 122.274 120.400 -0.029 0.000 2.090 135 K HA 0.603 4.925 4.320 0.003 0.000 0.250 135 K C -2.675 173.914 176.600 -0.018 0.000 1.004 135 K CA -2.207 54.067 56.287 -0.020 0.000 0.919 135 K CB 0.609 33.096 32.500 -0.021 0.000 1.045 135 K HN 0.514 nan 8.250 nan 0.000 0.471 136 P HA 0.097 nan 4.420 nan 0.000 0.272 136 P C -0.018 177.273 177.300 -0.015 0.000 1.230 136 P CA 0.183 63.278 63.100 -0.009 0.000 0.788 136 P CB 0.571 32.268 31.700 -0.005 0.000 0.949 137 S N -2.206 113.486 115.700 -0.014 0.000 2.769 137 S HA -0.225 4.246 4.470 0.003 0.000 0.264 137 S C 0.586 175.169 174.600 -0.027 0.000 1.288 137 S CA 1.671 59.860 58.200 -0.018 0.000 1.378 137 S CB -1.678 61.512 63.200 -0.016 0.000 1.702 137 S HN 0.853 nan 8.310 nan 0.000 0.656 138 Q N 0.414 120.194 119.800 -0.033 0.000 2.316 138 Q HA 0.585 4.927 4.340 0.003 0.000 0.215 138 Q C -0.377 175.588 176.000 -0.058 0.000 1.020 138 Q CA -0.295 55.481 55.803 -0.045 0.000 0.970 138 Q CB 0.543 29.253 28.738 -0.047 0.000 1.187 138 Q HN 0.191 nan 8.270 nan 0.000 0.546 139 T N 1.903 116.415 114.554 -0.070 0.000 2.744 139 T HA 0.312 4.664 4.350 0.003 0.000 0.291 139 T C -0.491 174.140 174.700 -0.115 0.000 0.957 139 T CA -0.662 61.384 62.100 -0.089 0.000 1.002 139 T CB 0.459 69.274 68.868 -0.088 0.000 0.919 139 T HN 0.427 nan 8.240 nan 0.000 0.468 140 L N 3.478 124.614 121.223 -0.145 0.000 2.290 140 L HA 0.454 4.796 4.340 0.003 0.000 0.284 140 L C -0.327 176.405 176.870 -0.230 0.000 1.078 140 L CA -0.059 54.659 54.840 -0.204 0.000 0.815 140 L CB 0.906 42.803 42.059 -0.270 0.000 1.162 140 L HN 0.607 nan 8.230 nan 0.000 0.435 141 S N 6.298 121.865 115.700 -0.222 0.000 2.659 141 S HA 0.601 5.072 4.470 0.003 0.000 0.312 141 S C -0.528 173.944 174.600 -0.213 0.000 1.114 141 S CA -0.550 57.523 58.200 -0.211 0.000 1.063 141 S CB 1.568 64.672 63.200 -0.160 0.000 0.996 141 S HN 0.460 nan 8.310 nan 0.000 0.478 142 L N 2.201 123.261 121.223 -0.272 0.000 2.333 142 L HA 0.702 5.043 4.340 0.003 0.000 0.269 142 L C -0.101 176.764 176.870 -0.008 0.000 1.010 142 L CA -0.694 54.012 54.840 -0.224 0.000 0.818 142 L CB 2.161 43.942 42.059 -0.464 0.000 1.306 142 L HN 0.459 nan 8.230 nan 0.000 0.430 143 T N 0.048 114.666 114.554 0.106 0.000 2.863 143 T HA 0.322 4.673 4.350 0.003 0.000 0.285 143 T C -1.101 173.652 174.700 0.089 0.000 1.009 143 T CA -0.390 61.795 62.100 0.142 0.000 0.989 143 T CB 1.763 70.703 68.868 0.121 0.000 1.004 143 T HN 0.613 nan 8.240 nan 0.000 0.455 144 c N 3.185 121.682 118.600 -0.172 0.000 2.301 144 c HA 0.659 5.231 4.570 0.003 0.000 0.323 144 c C 0.284 174.136 174.090 -0.398 0.000 1.265 144 c CA -0.453 55.632 56.329 -0.407 0.000 1.503 144 c CB -0.606 41.267 42.510 -1.061 0.000 2.195 144 c HN 0.912 nan 8.230 nan 0.000 0.477 145 S N 4.018 119.580 115.700 -0.229 0.000 2.523 145 S HA 0.456 4.928 4.470 0.003 0.000 0.275 145 S C -0.286 174.202 174.600 -0.186 0.000 1.281 145 S CA -0.416 57.673 58.200 -0.184 0.000 1.050 145 S CB 1.130 64.269 63.200 -0.102 0.000 0.937 145 S HN 0.669 nan 8.310 nan 0.000 0.492 146 V N 3.936 123.724 119.914 -0.210 0.000 2.357 146 V HA 0.404 4.526 4.120 0.003 0.000 0.284 146 V C 0.362 176.387 176.094 -0.114 0.000 1.018 146 V CA -0.410 61.770 62.300 -0.200 0.000 0.841 146 V CB 1.513 33.097 31.823 -0.398 0.000 0.991 146 V HN 0.845 nan 8.190 nan 0.000 0.437 147 T N 3.332 117.845 114.554 -0.068 0.000 2.855 147 T HA 0.640 4.991 4.350 0.003 0.000 0.281 147 T C 0.905 175.584 174.700 -0.034 0.000 1.007 147 T CA 0.824 62.898 62.100 -0.042 0.000 1.009 147 T CB 1.467 70.318 68.868 -0.029 0.000 0.983 147 T HN 1.206 nan 8.240 nan 0.000 0.455 148 G N 2.532 111.318 108.800 -0.023 0.000 2.234 148 G HA2 -0.129 3.833 3.960 0.003 0.000 0.235 148 G HA3 -0.129 3.833 3.960 0.003 0.000 0.235 148 G C -0.119 174.776 174.900 -0.007 0.000 0.997 148 G CA 0.334 45.423 45.100 -0.019 0.000 0.623 148 G HN 0.809 nan 8.290 nan 0.000 0.514 149 D N -1.051 119.353 120.400 0.007 0.000 2.764 149 D HA 0.616 5.257 4.640 0.003 0.000 0.293 149 D C -0.659 175.681 176.300 0.066 0.000 1.287 149 D CA 1.199 55.221 54.000 0.038 0.000 0.768 149 D CB 1.078 41.905 40.800 0.046 0.000 1.288 149 D HN 1.330 nan 8.370 nan 0.000 0.426 150 S N 0.893 116.648 115.700 0.092 0.000 2.804 150 S HA 0.348 4.820 4.470 0.003 0.000 0.296 150 S C -0.552 174.108 174.600 0.100 0.000 0.865 150 S CA -0.295 57.983 58.200 0.131 0.000 0.809 150 S CB 0.110 63.353 63.200 0.072 0.000 1.011 150 S HN 1.145 nan 8.310 nan 0.000 0.495 151 I N 1.772 122.414 120.570 0.120 0.000 6.214 151 I HA -0.203 3.968 4.170 0.003 0.000 0.126 151 I C 1.801 178.106 176.117 0.313 0.000 1.821 151 I CA 1.901 63.316 61.300 0.193 0.000 2.045 151 I CB -1.877 36.224 38.000 0.169 0.000 3.452 151 I HN 1.494 nan 8.210 nan 0.000 0.172 152 T N -1.446 113.228 114.554 0.199 0.000 2.602 152 T HA -0.334 4.018 4.350 0.003 0.000 0.264 152 T C 1.832 176.715 174.700 0.305 0.000 1.085 152 T CA 2.657 64.870 62.100 0.188 0.000 1.164 152 T CB -0.358 68.572 68.868 0.103 0.000 0.860 152 T HN 0.544 nan 8.240 nan 0.000 0.442 153 S N 1.374 117.214 115.700 0.233 0.000 2.474 153 S HA 0.051 4.523 4.470 0.003 0.000 0.235 153 S C 0.791 175.542 174.600 0.251 0.000 0.997 153 S CA 0.548 58.879 58.200 0.218 0.000 0.949 153 S CB -0.627 62.683 63.200 0.183 0.000 0.766 153 S HN 0.797 nan 8.310 nan 0.000 0.517 154 D N 0.038 120.578 120.400 0.233 0.000 2.363 154 D HA 0.003 4.645 4.640 0.003 0.000 0.240 154 D C -0.713 175.497 176.300 -0.150 0.000 1.236 154 D CA 0.005 54.010 54.000 0.008 0.000 0.927 154 D CB 0.280 40.940 40.800 -0.233 0.000 1.150 154 D HN 0.039 nan 8.370 nan 0.000 0.458 155 Y N 0.455 120.372 120.300 -0.639 0.000 2.327 155 Y HA 0.373 4.925 4.550 0.003 0.000 0.336 155 Y C -0.300 175.167 175.900 -0.721 0.000 1.035 155 Y CA -1.037 56.775 58.100 -0.481 0.000 1.165 155 Y CB 0.285 38.502 38.460 -0.405 0.000 1.181 155 Y HN 0.235 nan 8.280 nan 0.000 0.494 156 W N 1.097 122.418 121.300 0.035 0.000 2.702 156 W HA 0.698 5.360 4.660 0.003 0.000 0.331 156 W C -0.563 175.914 176.519 -0.069 0.000 1.049 156 W CA -0.535 56.640 57.345 -0.283 0.000 1.230 156 W CB 1.966 30.751 29.460 -1.126 0.000 1.408 156 W HN 0.284 nan 8.180 nan 0.000 0.492 157 S N 0.755 116.570 115.700 0.191 0.000 2.634 157 S HA 0.606 5.077 4.470 0.003 0.000 0.296 157 S C -1.770 172.823 174.600 -0.012 0.000 1.104 157 S CA -0.845 57.499 58.200 0.240 0.000 0.920 157 S CB 1.513 64.833 63.200 0.201 0.000 1.111 157 S HN 0.432 nan 8.310 nan 0.000 0.493 158 W N 1.034 122.446 121.300 0.187 0.000 2.739 158 W HA 0.734 5.396 4.660 0.003 0.000 0.331 158 W C -0.923 175.536 176.519 -0.099 0.000 1.049 158 W CA -0.403 57.004 57.345 0.104 0.000 1.234 158 W CB 1.047 30.640 29.460 0.223 0.000 1.404 158 W HN 0.373 nan 8.180 nan 0.000 0.477 159 I N 3.836 124.475 120.570 0.115 0.000 2.619 159 I HA 0.496 4.667 4.170 0.003 0.000 0.292 159 I C -0.322 175.806 176.117 0.020 0.000 1.100 159 I CA -1.206 60.053 61.300 -0.067 0.000 1.043 159 I CB 1.945 39.765 38.000 -0.299 0.000 1.239 159 I HN 0.400 nan 8.210 nan 0.000 0.420 160 R N 4.600 124.980 120.500 -0.200 0.000 2.807 160 R HA 0.676 5.018 4.340 0.003 0.000 0.276 160 R C -1.317 174.681 176.300 -0.503 0.000 0.979 160 R CA -1.059 54.761 56.100 -0.466 0.000 0.928 160 R CB 2.366 32.035 30.300 -1.052 0.000 1.191 160 R HN 0.444 nan 8.270 nan 0.000 0.471 161 K N 3.001 123.144 120.400 -0.427 0.000 2.450 161 K HA 0.280 4.602 4.320 0.003 0.000 0.257 161 K C -1.329 175.086 176.600 -0.309 0.000 0.953 161 K CA -0.626 55.463 56.287 -0.331 0.000 0.844 161 K CB 0.896 33.345 32.500 -0.085 0.000 1.103 161 K HN 0.393 nan 8.250 nan 0.000 0.429 162 F N 4.122 124.029 119.950 -0.072 0.000 2.378 162 F HA 0.245 4.774 4.527 0.004 0.000 0.319 162 F C -1.062 174.739 175.800 0.002 0.000 1.155 162 F CA -1.860 56.119 58.000 -0.034 0.000 1.157 162 F CB 0.198 39.184 39.000 -0.024 0.000 1.252 162 F HN 0.560 nan 8.300 nan 0.000 0.550 163 P HA -0.207 nan 4.420 nan 0.000 0.219 163 P C 1.263 178.640 177.300 0.129 0.000 1.161 163 P CA 2.169 65.359 63.100 0.151 0.000 0.909 163 P CB -0.141 31.634 31.700 0.124 0.000 0.793 164 G N -1.500 107.378 108.800 0.130 0.000 3.295 164 G HA2 -0.102 3.859 3.960 0.003 0.000 0.231 164 G HA3 -0.102 3.859 3.960 0.003 0.000 0.231 164 G C 0.325 175.301 174.900 0.126 0.000 1.277 164 G CA 0.072 45.237 45.100 0.108 0.000 1.013 164 G HN 0.169 nan 8.290 nan 0.000 0.509 165 N N -0.919 117.861 118.700 0.133 0.000 2.828 165 N HA -0.156 4.586 4.740 0.003 0.000 0.248 165 N C 0.457 176.049 175.510 0.137 0.000 1.044 165 N CA 0.631 53.773 53.050 0.152 0.000 0.851 165 N CB -0.842 37.768 38.487 0.205 0.000 1.136 165 N HN 0.519 nan 8.380 nan 0.000 0.572 166 R N 0.484 121.065 120.500 0.134 0.000 2.248 166 R HA 0.310 4.652 4.340 0.003 0.000 0.328 166 R C 0.188 176.495 176.300 0.012 0.000 1.067 166 R CA -0.174 56.007 56.100 0.136 0.000 0.924 166 R CB 0.563 30.999 30.300 0.226 0.000 1.013 166 R HN 0.144 nan 8.270 nan 0.000 0.454 167 L N 2.707 123.821 121.223 -0.181 0.000 2.312 167 L HA 0.305 4.646 4.340 0.003 0.000 0.281 167 L C 0.208 177.015 176.870 -0.105 0.000 1.070 167 L CA -0.054 54.525 54.840 -0.436 0.000 0.805 167 L CB 1.279 42.624 42.059 -1.191 0.000 1.174 167 L HN 0.569 nan 8.230 nan 0.000 0.434 168 E N 2.479 122.616 120.200 -0.104 0.000 2.246 168 E HA 0.203 4.554 4.350 0.003 0.000 0.266 168 E C -1.758 174.960 176.600 0.196 0.000 0.880 168 E CA -0.760 55.719 56.400 0.131 0.000 0.762 168 E CB 1.632 31.407 29.700 0.125 0.000 1.180 168 E HN 0.392 nan 8.360 nan 0.000 0.416 169 Y N 4.959 125.425 120.300 0.278 0.000 2.365 169 Y HA 0.168 4.720 4.550 0.003 0.000 0.340 169 Y C 0.827 176.883 175.900 0.260 0.000 1.016 169 Y CA 0.267 58.558 58.100 0.318 0.000 1.196 169 Y CB 0.847 39.509 38.460 0.337 0.000 1.167 169 Y HN 0.698 nan 8.280 nan 0.000 0.509 170 M N 3.261 123.118 119.600 0.429 0.000 2.447 170 M HA 0.299 4.781 4.480 0.003 0.000 0.266 170 M C 0.880 177.598 176.300 0.698 0.000 1.120 170 M CA 1.003 56.572 55.300 0.449 0.000 1.166 170 M CB 0.364 33.161 32.600 0.329 0.000 1.349 170 M HN 0.795 nan 8.290 nan 0.000 0.463 171 G N -0.392 108.934 108.800 0.878 0.000 2.324 171 G HA2 0.369 4.330 3.960 0.003 0.000 0.293 171 G HA3 0.369 4.330 3.960 0.003 0.000 0.293 171 G C -2.293 173.115 174.900 0.848 0.000 1.297 171 G CA -0.828 44.839 45.100 0.946 0.000 0.853 171 G HN 0.322 nan 8.290 nan 0.000 0.535 172 Y N -2.580 117.981 120.300 0.435 0.000 2.624 172 Y HA 0.799 5.351 4.550 0.003 0.000 0.334 172 Y C -1.446 174.526 175.900 0.120 0.000 1.155 172 Y CA -1.566 56.738 58.100 0.340 0.000 1.046 172 Y CB 1.567 40.305 38.460 0.463 0.000 1.316 172 Y HN 0.983 nan 8.280 nan 0.000 0.457 173 V N 3.293 123.331 119.914 0.207 0.000 2.513 173 V HA 0.767 4.889 4.120 0.003 0.000 0.299 173 V C -0.342 175.713 176.094 -0.065 0.000 1.035 173 V CA 0.073 62.361 62.300 -0.020 0.000 0.889 173 V CB 1.640 33.482 31.823 0.032 0.000 0.988 173 V HN 1.169 nan 8.190 nan 0.000 0.440 174 S N 5.231 120.725 115.700 -0.343 0.000 2.768 174 S HA 0.382 4.853 4.470 0.003 0.000 0.300 174 S C 0.915 175.210 174.600 -0.508 0.000 1.122 174 S CA 0.121 57.816 58.200 -0.842 0.000 0.995 174 S CB 0.746 63.241 63.200 -1.175 0.000 1.195 174 S HN 1.053 nan 8.310 nan 0.000 0.547 175 Y N 0.683 120.676 120.300 -0.512 0.000 2.132 175 Y HA -0.198 4.353 4.550 0.003 0.000 0.280 175 Y C 2.273 178.107 175.900 -0.109 0.000 1.193 175 Y CA 1.893 59.919 58.100 -0.123 0.000 1.157 175 Y CB -1.465 37.014 38.460 0.032 0.000 0.966 175 Y HN 0.661 nan 8.280 nan 0.000 0.511 176 S N -0.519 114.670 115.700 -0.851 0.000 2.522 176 S HA 0.267 4.738 4.470 0.003 0.000 0.227 176 S C 1.896 176.306 174.600 -0.317 0.000 0.986 176 S CA 0.633 58.479 58.200 -0.591 0.000 0.929 176 S CB -0.574 62.206 63.200 -0.700 0.000 0.769 176 S HN 1.317 nan 8.310 nan 0.000 0.529 177 G N 1.213 109.845 108.800 -0.281 0.000 2.217 177 G HA2 -0.299 3.662 3.960 0.003 0.000 0.246 177 G HA3 -0.299 3.662 3.960 0.003 0.000 0.246 177 G C 0.281 175.024 174.900 -0.262 0.000 0.990 177 G CA 0.175 45.158 45.100 -0.196 0.000 0.627 177 G HN 1.509 nan 8.290 nan 0.000 0.522 178 S N 0.751 116.236 115.700 -0.358 0.000 2.558 178 S HA 0.489 4.961 4.470 0.003 0.000 0.288 178 S C 0.414 174.678 174.600 -0.560 0.000 1.318 178 S CA 1.030 58.956 58.200 -0.457 0.000 1.056 178 S CB 1.262 64.172 63.200 -0.484 0.000 0.853 178 S HN 1.765 nan 8.310 nan 0.000 0.505 179 T N -0.259 113.843 114.554 -0.753 0.000 2.924 179 T HA 0.656 5.008 4.350 0.003 0.000 0.291 179 T C -1.379 172.488 174.700 -1.388 0.000 1.045 179 T CA -0.759 60.803 62.100 -0.896 0.000 1.015 179 T CB 0.784 69.125 68.868 -0.879 0.000 1.103 179 T HN 0.641 nan 8.240 nan 0.000 0.496 180 Y N 0.432 120.014 120.300 -1.196 0.000 2.354 180 Y HA 0.556 5.108 4.550 0.003 0.000 0.330 180 Y C -1.209 174.330 175.900 -0.602 0.000 1.011 180 Y CA -1.069 56.284 58.100 -1.245 0.000 1.099 180 Y CB 1.622 38.787 38.460 -2.158 0.000 1.179 180 Y HN 0.628 nan 8.280 nan 0.000 0.442 181 Y N 1.384 121.799 120.300 0.191 0.000 2.409 181 Y HA 0.289 4.841 4.550 0.003 0.000 0.339 181 Y C 0.233 176.541 175.900 0.679 0.000 1.033 181 Y CA -2.098 56.262 58.100 0.434 0.000 1.094 181 Y CB 1.170 39.756 38.460 0.209 0.000 1.210 181 Y HN 0.528 nan 8.280 nan 0.000 0.456 182 N N 3.982 123.087 118.700 0.674 0.000 2.475 182 N HA 0.083 4.825 4.740 0.003 0.000 0.267 182 N C -2.021 173.632 175.510 0.238 0.000 1.169 182 N CA -1.439 51.782 53.050 0.285 0.000 0.947 182 N CB 1.316 39.904 38.487 0.167 0.000 1.061 182 N HN 0.296 nan 8.380 nan 0.000 0.466 183 P HA -0.113 nan 4.420 nan 0.000 0.223 183 P C 1.195 178.555 177.300 0.100 0.000 1.144 183 P CA 0.976 64.160 63.100 0.140 0.000 0.783 183 P CB 0.085 31.846 31.700 0.102 0.000 0.771 184 S N -0.601 115.152 115.700 0.087 0.000 2.419 184 S HA -0.105 4.367 4.470 0.003 0.000 0.233 184 S C 1.543 176.198 174.600 0.091 0.000 1.016 184 S CA 0.985 59.234 58.200 0.082 0.000 0.974 184 S CB -1.484 61.769 63.200 0.088 0.000 0.786 184 S HN 0.149 nan 8.310 nan 0.000 0.492 185 L N 1.186 122.475 121.223 0.111 0.000 2.627 185 L HA 0.221 4.562 4.340 0.003 0.000 0.232 185 L C 0.002 176.909 176.870 0.061 0.000 1.150 185 L CA -0.323 54.571 54.840 0.090 0.000 0.917 185 L CB -0.513 41.603 42.059 0.096 0.000 1.104 185 L HN 0.094 nan 8.230 nan 0.000 0.445 186 K N 0.290 120.734 120.400 0.073 0.000 4.753 186 K HA -0.261 4.060 4.320 0.003 0.000 0.281 186 K C 0.785 177.408 176.600 0.037 0.000 0.743 186 K CA 0.775 57.098 56.287 0.060 0.000 0.788 186 K CB -1.779 30.746 32.500 0.043 0.000 1.953 186 K HN 0.353 nan 8.250 nan 0.000 0.400 187 S N -0.930 114.795 115.700 0.041 0.000 3.257 187 S HA -0.255 4.217 4.470 0.003 0.000 0.300 187 S C 1.033 175.604 174.600 -0.049 0.000 1.275 187 S CA 1.763 59.966 58.200 0.004 0.000 1.023 187 S CB -0.566 62.648 63.200 0.024 0.000 1.180 187 S HN 0.677 nan 8.310 nan 0.000 0.660 188 R N -0.104 120.361 120.500 -0.058 0.000 2.310 188 R HA 0.369 4.711 4.340 0.003 0.000 0.202 188 R C 0.750 176.970 176.300 -0.134 0.000 0.933 188 R CA 0.426 56.484 56.100 -0.071 0.000 1.054 188 R CB 0.294 30.573 30.300 -0.035 0.000 0.985 188 R HN 0.565 nan 8.270 nan 0.000 0.489 189 I N -0.077 120.347 120.570 -0.243 0.000 2.530 189 I HA 0.277 4.449 4.170 0.003 0.000 0.297 189 I C -1.151 174.590 176.117 -0.627 0.000 1.011 189 I CA -0.597 60.474 61.300 -0.381 0.000 1.107 189 I CB 2.102 39.877 38.000 -0.376 0.000 1.285 189 I HN -0.149 nan 8.210 nan 0.000 0.436 190 S N 7.425 122.891 115.700 -0.391 0.000 2.575 190 S HA 0.662 5.134 4.470 0.003 0.000 0.278 190 S C -1.168 173.447 174.600 0.026 0.000 1.139 190 S CA -0.564 57.523 58.200 -0.189 0.000 0.954 190 S CB 1.169 64.323 63.200 -0.076 0.000 1.054 190 S HN 0.496 nan 8.310 nan 0.000 0.483 191 I N 3.997 124.747 120.570 0.299 0.000 2.466 191 I HA 0.492 4.663 4.170 0.003 0.000 0.289 191 I C -0.176 176.157 176.117 0.359 0.000 1.026 191 I CA -0.425 61.123 61.300 0.413 0.000 1.078 191 I CB 2.320 40.679 38.000 0.598 0.000 1.249 191 I HN 0.745 nan 8.210 nan 0.000 0.429 192 T N 2.853 117.636 114.554 0.383 0.000 2.903 192 T HA 0.616 4.968 4.350 0.003 0.000 0.299 192 T C -0.566 174.338 174.700 0.340 0.000 1.093 192 T CA -1.054 61.233 62.100 0.312 0.000 1.002 192 T CB 1.889 70.910 68.868 0.255 0.000 1.127 192 T HN 0.490 nan 8.240 nan 0.000 0.488 193 R N 1.375 122.005 120.500 0.215 0.000 2.486 193 R HA 0.459 4.801 4.340 0.003 0.000 0.286 193 R C -0.626 175.760 176.300 0.145 0.000 0.999 193 R CA -0.876 55.300 56.100 0.127 0.000 0.993 193 R CB 0.809 31.149 30.300 0.066 0.000 1.084 193 R HN 0.661 nan 8.270 nan 0.000 0.487 194 D N 1.536 121.966 120.400 0.050 0.000 2.485 194 D HA 0.077 4.719 4.640 0.003 0.000 0.221 194 D C 0.134 176.452 176.300 0.031 0.000 1.112 194 D CA -0.086 53.981 54.000 0.111 0.000 0.911 194 D CB 1.225 42.103 40.800 0.130 0.000 1.019 194 D HN 0.437 nan 8.370 nan 0.000 0.516 195 T N 0.802 115.385 114.554 0.048 0.000 2.904 195 T HA -0.157 4.195 4.350 0.003 0.000 0.267 195 T C 1.948 176.664 174.700 0.027 0.000 1.059 195 T CA 1.378 63.498 62.100 0.032 0.000 1.137 195 T CB 0.070 68.963 68.868 0.043 0.000 0.879 195 T HN 0.451 nan 8.240 nan 0.000 0.467 196 S N 0.780 116.501 115.700 0.035 0.000 2.442 196 S HA -0.081 4.391 4.470 0.003 0.000 0.236 196 S C 1.631 176.243 174.600 0.020 0.000 1.007 196 S CA 1.396 59.613 58.200 0.029 0.000 0.965 196 S CB -0.046 63.174 63.200 0.034 0.000 0.773 196 S HN 0.374 nan 8.310 nan 0.000 0.504 197 K N 0.772 121.180 120.400 0.014 0.000 2.582 197 K HA 0.290 4.612 4.320 0.003 0.000 0.204 197 K C 0.031 176.609 176.600 -0.036 0.000 1.221 197 K CA 0.066 56.355 56.287 0.002 0.000 1.048 197 K CB -0.326 32.190 32.500 0.027 0.000 1.011 197 K HN 0.240 nan 8.250 nan 0.000 0.597 198 N N 1.993 120.656 118.700 -0.062 0.000 2.780 198 N HA -0.161 4.581 4.740 0.003 0.000 0.247 198 N C -1.537 173.867 175.510 -0.176 0.000 1.076 198 N CA 1.377 54.361 53.050 -0.109 0.000 0.688 198 N CB -0.463 37.979 38.487 -0.075 0.000 0.957 198 N HN 0.751 nan 8.380 nan 0.000 0.551 199 Q N -0.523 119.139 119.800 -0.231 0.000 2.534 199 Q HA 0.576 4.918 4.340 0.003 0.000 0.290 199 Q C -1.275 174.467 176.000 -0.431 0.000 0.991 199 Q CA -0.971 54.629 55.803 -0.338 0.000 0.783 199 Q CB 1.537 30.085 28.738 -0.317 0.000 1.470 199 Q HN 0.219 nan 8.270 nan 0.000 0.406 200 Y N -1.496 118.442 120.300 -0.602 0.000 2.638 200 Y HA 0.798 5.349 4.550 0.003 0.000 0.339 200 Y C -1.840 173.844 175.900 -0.360 0.000 1.084 200 Y CA -1.297 56.468 58.100 -0.559 0.000 1.068 200 Y CB 1.270 39.566 38.460 -0.273 0.000 1.294 200 Y HN 0.621 nan 8.280 nan 0.000 0.480 201 Y N 1.341 121.870 120.300 0.381 0.000 2.524 201 Y HA 0.687 5.238 4.550 0.003 0.000 0.344 201 Y C -1.070 174.963 175.900 0.221 0.000 1.012 201 Y CA -1.336 56.901 58.100 0.227 0.000 1.068 201 Y CB 2.128 40.641 38.460 0.087 0.000 1.249 201 Y HN 0.737 nan 8.280 nan 0.000 0.468 202 L N 2.102 123.251 121.223 -0.123 0.000 2.385 202 L HA 0.684 5.026 4.340 0.003 0.000 0.273 202 L C -1.709 174.956 176.870 -0.342 0.000 0.990 202 L CA -0.439 54.078 54.840 -0.538 0.000 0.821 202 L CB 1.706 42.767 42.059 -1.664 0.000 1.279 202 L HN 0.601 nan 8.230 nan 0.000 0.412 203 D N 4.233 124.494 120.400 -0.231 0.000 2.498 203 D HA 0.642 5.284 4.640 0.003 0.000 0.247 203 D C -1.435 174.747 176.300 -0.197 0.000 1.070 203 D CA 0.070 53.950 54.000 -0.199 0.000 0.842 203 D CB 2.255 42.974 40.800 -0.135 0.000 1.361 203 D HN 0.456 nan 8.370 nan 0.000 0.484 204 L N 2.829 123.944 121.223 -0.180 0.000 2.406 204 L HA 0.441 4.782 4.340 0.003 0.000 0.270 204 L C -1.309 175.501 176.870 -0.101 0.000 0.982 204 L CA -0.517 54.245 54.840 -0.130 0.000 0.843 204 L CB 1.118 43.113 42.059 -0.107 0.000 1.225 204 L HN 0.234 nan 8.230 nan 0.000 0.412 205 N N 2.282 120.933 118.700 -0.081 0.000 2.493 205 N HA 0.331 5.072 4.740 0.003 0.000 0.275 205 N C 0.022 175.506 175.510 -0.042 0.000 1.186 205 N CA -0.196 52.816 53.050 -0.063 0.000 0.978 205 N CB 1.351 39.804 38.487 -0.057 0.000 1.184 205 N HN 0.579 nan 8.380 nan 0.000 0.487 206 S N -1.001 114.677 115.700 -0.036 0.000 3.608 206 S HA -0.122 4.350 4.470 0.003 0.000 0.382 206 S C 0.361 174.954 174.600 -0.011 0.000 0.945 206 S CA 0.317 58.503 58.200 -0.022 0.000 1.256 206 S CB -1.694 61.496 63.200 -0.016 0.000 0.913 206 S HN 0.537 nan 8.310 nan 0.000 0.518 207 V N 0.325 120.230 119.914 -0.015 0.000 2.763 207 V HA 0.689 4.810 4.120 0.003 0.000 0.306 207 V C 0.833 176.934 176.094 0.012 0.000 1.059 207 V CA 0.383 62.685 62.300 0.004 0.000 1.138 207 V CB 1.218 33.038 31.823 -0.005 0.000 0.940 207 V HN 0.737 nan 8.190 nan 0.000 0.489 208 T N 0.352 114.923 114.554 0.029 0.000 2.905 208 T HA 0.455 4.806 4.350 0.003 0.000 0.283 208 T C 1.218 175.941 174.700 0.039 0.000 1.031 208 T CA 0.103 62.217 62.100 0.024 0.000 1.002 208 T CB 1.203 70.081 68.868 0.017 0.000 1.200 208 T HN 1.114 nan 8.240 nan 0.000 0.560 209 T N -1.114 113.457 114.554 0.029 0.000 2.881 209 T HA -0.085 4.267 4.350 0.003 0.000 0.270 209 T C 1.428 176.158 174.700 0.050 0.000 1.068 209 T CA 1.019 63.141 62.100 0.037 0.000 1.131 209 T CB -0.591 68.290 68.868 0.022 0.000 0.871 209 T HN 0.645 nan 8.240 nan 0.000 0.479 210 E N 1.715 121.931 120.200 0.028 0.000 2.331 210 E HA -0.114 4.238 4.350 0.003 0.000 0.199 210 E C 1.347 178.020 176.600 0.122 0.000 1.008 210 E CA 0.867 57.265 56.400 -0.004 0.000 0.843 210 E CB -0.326 29.343 29.700 -0.053 0.000 0.761 210 E HN 0.661 nan 8.360 nan 0.000 0.507 211 D N 0.619 121.131 120.400 0.185 0.000 2.340 211 D HA -0.013 4.629 4.640 0.003 0.000 0.220 211 D C -0.025 176.486 176.300 0.352 0.000 1.039 211 D CA 0.247 54.434 54.000 0.312 0.000 0.866 211 D CB 0.091 41.024 40.800 0.221 0.000 0.913 211 D HN -0.020 nan 8.370 nan 0.000 0.523 212 T N 1.583 116.298 114.554 0.269 0.000 2.829 212 T HA 0.385 4.736 4.350 0.003 0.000 0.293 212 T C 0.250 175.116 174.700 0.276 0.000 0.970 212 T CA 0.067 62.310 62.100 0.239 0.000 1.168 212 T CB 0.807 69.769 68.868 0.156 0.000 0.911 212 T HN 0.134 nan 8.240 nan 0.000 0.535 213 A N 3.233 126.180 122.820 0.212 0.000 2.544 213 A HA 0.640 4.962 4.320 0.003 0.000 0.291 213 A C -0.322 177.265 177.584 0.005 0.000 1.055 213 A CA -1.052 50.967 52.037 -0.029 0.000 0.651 213 A CB 0.949 19.623 19.000 -0.543 0.000 1.296 213 A HN 0.544 nan 8.150 nan 0.000 0.431 214 T N 1.557 116.036 114.554 -0.125 0.000 2.743 214 T HA 0.535 4.886 4.350 0.003 0.000 0.293 214 T C -1.174 173.359 174.700 -0.278 0.000 0.945 214 T CA 0.591 62.610 62.100 -0.135 0.000 1.030 214 T CB -0.169 68.606 68.868 -0.154 0.000 0.912 214 T HN 0.325 nan 8.240 nan 0.000 0.483 215 Y N 2.462 122.617 120.300 -0.242 0.000 2.328 215 Y HA 0.458 5.010 4.550 0.003 0.000 0.337 215 Y C -0.325 175.501 175.900 -0.122 0.000 1.008 215 Y CA -0.937 57.113 58.100 -0.083 0.000 1.129 215 Y CB 0.805 39.248 38.460 -0.029 0.000 1.185 215 Y HN 0.579 nan 8.280 nan 0.000 0.476 216 Y N 1.885 122.330 120.300 0.242 0.000 2.409 216 Y HA 0.521 5.073 4.550 0.003 0.000 0.339 216 Y C 0.186 176.133 175.900 0.078 0.000 1.033 216 Y CA -1.386 56.821 58.100 0.179 0.000 1.094 216 Y CB 1.254 39.812 38.460 0.163 0.000 1.210 216 Y HN 0.691 nan 8.280 nan 0.000 0.456 217 c N 0.962 119.544 118.600 -0.030 0.000 2.366 217 c HA 1.021 5.593 4.570 0.003 0.000 0.345 217 c C -0.051 173.870 174.090 -0.281 0.000 1.209 217 c CA -0.626 55.395 56.329 -0.513 0.000 2.050 217 c CB 0.110 41.969 42.510 -1.085 0.000 2.359 217 c HN 1.046 nan 8.230 nan 0.000 0.527 218 A N 2.687 125.313 122.820 -0.322 0.000 2.612 218 A HA 0.737 5.059 4.320 0.003 0.000 0.293 218 A C -0.646 176.892 177.584 -0.076 0.000 1.075 218 A CA -0.733 51.070 52.037 -0.391 0.000 0.680 218 A CB 0.725 18.966 19.000 -1.265 0.000 1.279 218 A HN 1.157 nan 8.150 nan 0.000 0.411 219 N N -0.035 118.671 118.700 0.010 0.000 2.503 219 N HA 0.169 4.911 4.740 0.003 0.000 0.267 219 N C 0.629 176.111 175.510 -0.047 0.000 1.214 219 N CA -0.331 52.681 53.050 -0.063 0.000 0.959 219 N CB 0.723 39.121 38.487 -0.147 0.000 1.142 219 N HN 0.822 nan 8.380 nan 0.000 0.455 220 W N 2.083 123.253 121.300 -0.217 0.000 2.325 220 W HA -0.211 4.451 4.660 0.003 0.000 0.299 220 W C 0.889 177.307 176.519 -0.168 0.000 1.215 220 W CA 1.434 58.697 57.345 -0.137 0.000 1.244 220 W CB -0.133 29.222 29.460 -0.176 0.000 1.140 220 W HN 0.629 nan 8.180 nan 0.000 0.523 221 D N -0.547 119.853 120.400 0.000 0.000 2.309 221 D HA -0.024 4.617 4.640 0.003 0.000 0.212 221 D C 2.196 178.369 176.300 -0.211 0.000 0.968 221 D CA 1.983 55.899 54.000 -0.141 0.000 0.882 221 D CB -0.784 40.006 40.800 -0.017 0.000 0.918 221 D HN 0.359 nan 8.370 nan 0.000 0.503 222 G N 0.593 109.334 108.800 -0.098 0.000 2.205 222 G HA2 -0.327 3.634 3.960 0.003 0.000 0.261 222 G HA3 -0.327 3.634 3.960 0.003 0.000 0.261 222 G C 0.934 175.998 174.900 0.274 0.000 0.980 222 G CA 0.576 45.761 45.100 0.142 0.000 0.632 222 G HN 0.239 nan 8.290 nan 0.000 0.533 223 D N -0.500 119.918 120.400 0.030 0.000 2.117 223 D HA 0.038 4.680 4.640 0.003 0.000 0.197 223 D C 0.505 176.654 176.300 -0.252 0.000 0.987 223 D CA 1.203 55.070 54.000 -0.222 0.000 0.829 223 D CB -0.037 40.470 40.800 -0.487 0.000 0.961 223 D HN 0.532 nan 8.370 nan 0.000 0.460 224 Y N -1.147 119.305 120.300 0.253 0.000 2.331 224 Y HA 0.346 4.898 4.550 0.003 0.000 0.334 224 Y C -0.558 175.510 175.900 0.280 0.000 0.960 224 Y CA -1.089 57.174 58.100 0.273 0.000 1.130 224 Y CB 1.056 39.626 38.460 0.183 0.000 1.164 224 Y HN -0.221 nan 8.280 nan 0.000 0.458 225 W N 1.180 122.588 121.300 0.179 0.000 2.781 225 W HA 0.719 5.381 4.660 0.002 0.000 0.345 225 W C 0.418 177.029 176.519 0.154 0.000 1.085 225 W CA -1.365 56.058 57.345 0.130 0.000 1.198 225 W CB 1.420 30.902 29.460 0.036 0.000 1.423 225 W HN 0.672 nan 8.180 nan 0.000 0.532 226 G N 0.320 109.331 108.800 0.352 0.000 2.616 226 G HA2 0.254 4.215 3.960 0.003 0.000 0.268 226 G HA3 0.254 4.215 3.960 0.003 0.000 0.268 226 G C 0.580 175.666 174.900 0.310 0.000 1.213 226 G CA -0.394 44.856 45.100 0.250 0.000 0.926 226 G HN 0.646 nan 8.290 nan 0.000 0.523 227 Q N -0.879 119.033 119.800 0.187 0.000 2.369 227 Q HA 0.311 4.653 4.340 0.003 0.000 0.206 227 Q C 0.985 177.052 176.000 0.112 0.000 0.963 227 Q CA 0.697 56.597 55.803 0.163 0.000 0.894 227 Q CB -0.120 28.674 28.738 0.093 0.000 0.965 227 Q HN 1.533 nan 8.270 nan 0.000 0.475 228 G N -0.210 108.582 108.800 -0.015 0.000 2.712 228 G HA2 -0.132 3.829 3.960 0.003 0.000 0.686 228 G HA3 -0.132 3.829 3.960 0.003 0.000 0.686 228 G C -0.938 173.824 174.900 -0.230 0.000 1.181 228 G CA -0.236 44.596 45.100 -0.446 0.000 0.762 228 G HN 0.227 nan 8.290 nan 0.000 0.641 229 T N 0.976 115.406 114.554 -0.207 0.000 2.879 229 T HA 0.549 4.901 4.350 0.003 0.000 0.290 229 T C -0.243 174.435 174.700 -0.037 0.000 0.993 229 T CA -0.440 61.613 62.100 -0.078 0.000 0.975 229 T CB 1.092 69.947 68.868 -0.023 0.000 0.981 229 T HN 1.530 nan 8.240 nan 0.000 0.439 230 L N 6.642 127.845 121.223 -0.034 0.000 2.331 230 L HA 0.694 5.036 4.340 0.003 0.000 0.278 230 L C -0.989 175.894 176.870 0.021 0.000 1.106 230 L CA 0.152 54.997 54.840 0.009 0.000 0.824 230 L CB 0.808 42.861 42.059 -0.010 0.000 1.142 230 L HN 0.442 nan 8.230 nan 0.000 0.443 231 V N 4.531 124.491 119.914 0.076 0.000 2.483 231 V HA 0.469 4.591 4.120 0.003 0.000 0.297 231 V C -0.157 175.975 176.094 0.063 0.000 1.027 231 V CA -0.494 61.820 62.300 0.023 0.000 0.855 231 V CB 1.859 33.625 31.823 -0.095 0.000 0.995 231 V HN 0.874 nan 8.190 nan 0.000 0.424 232 T N 4.445 119.014 114.554 0.025 0.000 2.771 232 T HA 0.488 4.840 4.350 0.003 0.000 0.281 232 T C -0.227 174.485 174.700 0.020 0.000 0.982 232 T CA -0.388 61.734 62.100 0.036 0.000 0.978 232 T CB 1.545 70.429 68.868 0.026 0.000 0.930 232 T HN 0.325 nan 8.240 nan 0.000 0.447 233 V N 3.378 123.314 119.914 0.036 0.000 2.348 233 V HA 0.355 4.476 4.120 0.003 0.000 0.270 233 V C 0.668 176.773 176.094 0.019 0.000 1.037 233 V CA -0.566 61.748 62.300 0.022 0.000 0.872 233 V CB 1.149 32.994 31.823 0.036 0.000 1.002 233 V HN 0.922 nan 8.190 nan 0.000 0.464 234 S N 3.621 119.326 115.700 0.007 0.000 2.584 234 S HA 0.499 4.971 4.470 0.003 0.000 0.273 234 S C 1.397 176.000 174.600 0.005 0.000 1.311 234 S CA 0.014 58.218 58.200 0.006 0.000 1.034 234 S CB 1.444 64.644 63.200 0.001 0.000 0.939 234 S HN 0.978 nan 8.310 nan 0.000 0.513 235 A N 3.031 125.854 122.820 0.006 0.000 2.259 235 A HA 0.453 4.775 4.320 0.003 0.000 0.212 235 A C 0.869 178.453 177.584 0.000 0.000 1.178 235 A CA 1.203 53.242 52.037 0.004 0.000 0.734 235 A CB -0.677 18.325 19.000 0.004 0.000 0.774 235 A HN 1.217 nan 8.150 nan 0.000 0.481 236 A N 0.000 122.819 122.820 -0.002 0.000 2.254 236 A HA 0.000 4.322 4.320 0.003 0.000 0.244 236 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 236 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 236 A HN 0.000 nan 8.150 nan 0.000 0.486