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 2znx_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHXYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSXPYTFGG DATA SEQUENCE GTKLEITXXX XXXXXXXXXX XXDIQLQESG PSLVKPSQTL SLTcSVTGDS DATA SEQUENCE ITSDYXSXIR KFPGNRLEYM GYVSYSGSTY YNPSLKSRIS ITRDTSKNQY DATA SEQUENCE YLDLNSVTTE DTATYYcANX DGDYXGQGTL 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 0.000 176.333 176.300 0.055 0.000 2.045 1 D CA 0.000 54.035 54.000 0.058 0.000 0.868 1 D CB 0.000 40.842 40.800 0.069 0.000 0.688 2 I N 1.045 121.647 120.570 0.054 0.000 2.471 2 I HA 0.184 4.357 4.170 0.004 0.000 0.286 2 I C 0.072 176.223 176.117 0.057 0.000 1.079 2 I CA -0.286 61.043 61.300 0.048 0.000 1.398 2 I CB 0.624 38.644 38.000 0.034 0.000 1.403 2 I HN -0.000 nan 8.210 nan 0.000 0.530 3 V N 7.991 127.941 119.914 0.060 0.000 2.394 3 V HA 0.347 4.469 4.120 0.004 0.000 0.282 3 V C 0.116 176.252 176.094 0.070 0.000 1.031 3 V CA -0.581 61.761 62.300 0.070 0.000 0.881 3 V CB 1.334 33.197 31.823 0.067 0.000 0.982 3 V HN 0.451 nan 8.190 nan 0.000 0.451 4 L N 4.567 125.839 121.223 0.081 0.000 2.287 4 L HA 0.528 4.871 4.340 0.004 0.000 0.287 4 L C 0.053 176.983 176.870 0.101 0.000 1.022 4 L CA -0.171 54.718 54.840 0.083 0.000 0.814 4 L CB 1.745 43.847 42.059 0.071 0.000 1.217 4 L HN 0.593 nan 8.230 nan 0.000 0.420 5 T N 2.691 117.301 114.554 0.093 0.000 2.756 5 T HA 0.362 4.714 4.350 0.004 0.000 0.290 5 T C -0.272 174.480 174.700 0.087 0.000 0.985 5 T CA -0.539 61.614 62.100 0.088 0.000 0.955 5 T CB 1.351 70.262 68.868 0.071 0.000 0.930 5 T HN 0.476 nan 8.240 nan 0.000 0.451 6 Q N 1.948 121.801 119.800 0.087 0.000 2.245 6 Q HA 0.675 5.018 4.340 0.004 0.000 0.256 6 Q C -0.353 175.678 176.000 0.053 0.000 0.942 6 Q CA -0.725 55.122 55.803 0.074 0.000 0.896 6 Q CB 1.633 30.417 28.738 0.077 0.000 1.272 6 Q HN 0.828 nan 8.270 nan 0.000 0.442 7 S N 1.252 116.977 115.700 0.041 0.000 2.556 7 S HA 0.691 5.163 4.470 0.004 0.000 0.271 7 S C -2.873 171.736 174.600 0.016 0.000 1.135 7 S CA -1.397 56.820 58.200 0.028 0.000 0.858 7 S CB 1.876 65.092 63.200 0.028 0.000 1.114 7 S HN 0.330 nan 8.310 nan 0.000 0.468 8 P HA 0.370 nan 4.420 nan 0.000 0.274 8 P C 0.878 178.185 177.300 0.012 0.000 1.246 8 P CA -0.383 62.724 63.100 0.011 0.000 0.795 8 P CB 0.640 32.344 31.700 0.006 0.000 1.006 9 A N 1.626 124.456 122.820 0.017 0.000 1.933 9 A HA -0.005 4.318 4.320 0.004 0.000 0.218 9 A C 1.073 178.663 177.584 0.011 0.000 1.175 9 A CA 2.017 54.064 52.037 0.017 0.000 0.628 9 A CB -1.254 17.760 19.000 0.024 0.000 0.814 9 A HN 0.750 nan 8.150 nan 0.000 0.444 10 T N -3.861 110.702 114.554 0.014 0.000 2.900 10 T HA 0.658 5.010 4.350 0.004 0.000 0.303 10 T C -0.988 173.722 174.700 0.016 0.000 1.142 10 T CA -0.641 61.471 62.100 0.019 0.000 1.007 10 T CB 1.631 70.514 68.868 0.024 0.000 1.156 10 T HN 0.277 nan 8.240 nan 0.000 0.490 11 L N 1.243 122.479 121.223 0.021 0.000 2.455 11 L HA 0.659 5.002 4.340 0.004 0.000 0.264 11 L C -0.961 175.923 176.870 0.023 0.000 0.968 11 L CA -0.636 54.211 54.840 0.013 0.000 0.827 11 L CB 2.460 44.517 42.059 -0.004 0.000 1.317 11 L HN 0.890 nan 8.230 nan 0.000 0.407 12 S N 2.506 118.216 115.700 0.016 0.000 2.472 12 S HA 0.755 5.228 4.470 0.004 0.000 0.303 12 S C -1.012 173.594 174.600 0.010 0.000 1.099 12 S CA -0.475 57.736 58.200 0.019 0.000 1.077 12 S CB 2.216 65.425 63.200 0.015 0.000 1.031 12 S HN 0.391 nan 8.310 nan 0.000 0.487 13 V N 2.761 122.683 119.914 0.014 0.000 3.087 13 V HA 0.597 4.719 4.120 0.004 0.000 0.306 13 V C -0.792 175.306 176.094 0.007 0.000 1.187 13 V CA -0.452 61.850 62.300 0.003 0.000 0.999 13 V CB 2.560 34.379 31.823 -0.007 0.000 1.049 13 V HN 0.895 nan 8.190 nan 0.000 0.431 14 T N 6.870 121.424 114.554 -0.001 0.000 2.882 14 T HA 0.480 4.833 4.350 0.004 0.000 0.287 14 T C -2.735 171.963 174.700 -0.003 0.000 0.992 14 T CA -1.006 61.093 62.100 -0.001 0.000 1.076 14 T CB 1.370 70.236 68.868 -0.005 0.000 0.961 14 T HN 0.590 nan 8.240 nan 0.000 0.490 15 P HA 0.176 nan 4.420 nan 0.000 0.265 15 P C 1.125 178.417 177.300 -0.013 0.000 1.187 15 P CA 0.973 64.072 63.100 -0.002 0.000 0.766 15 P CB 0.219 31.922 31.700 0.006 0.000 0.820 16 G N 1.453 110.239 108.800 -0.023 0.000 2.268 16 G HA2 -0.220 3.743 3.960 0.004 0.000 0.240 16 G HA3 -0.220 3.743 3.960 0.004 0.000 0.240 16 G C 0.462 175.341 174.900 -0.034 0.000 1.010 16 G CA -0.338 44.746 45.100 -0.028 0.000 0.618 16 G HN 0.552 nan 8.290 nan 0.000 0.516 17 N N 0.948 119.628 118.700 -0.033 0.000 2.467 17 N HA 0.558 5.301 4.740 0.004 0.000 0.262 17 N C -0.036 175.441 175.510 -0.055 0.000 1.234 17 N CA 0.389 53.416 53.050 -0.037 0.000 0.952 17 N CB 1.222 39.692 38.487 -0.029 0.000 1.158 17 N HN 0.276 nan 8.380 nan 0.000 0.463 18 S N -0.166 115.501 115.700 -0.056 0.000 2.549 18 S HA 0.643 5.116 4.470 0.004 0.000 0.297 18 S C -0.154 174.404 174.600 -0.070 0.000 1.115 18 S CA -0.799 57.357 58.200 -0.073 0.000 1.059 18 S CB 1.298 64.459 63.200 -0.065 0.000 1.046 18 S HN 0.373 nan 8.310 nan 0.000 0.506 19 V N -0.189 119.671 119.914 -0.090 0.000 3.040 19 V HA 0.881 5.004 4.120 0.004 0.000 0.312 19 V C -0.536 175.508 176.094 -0.083 0.000 1.115 19 V CA -0.644 61.605 62.300 -0.085 0.000 0.998 19 V CB 2.015 33.777 31.823 -0.100 0.000 1.042 19 V HN 0.661 nan 8.190 nan 0.000 0.433 20 S N 3.203 118.864 115.700 -0.064 0.000 2.659 20 S HA 0.732 5.204 4.470 0.004 0.000 0.312 20 S C -0.679 173.896 174.600 -0.043 0.000 1.114 20 S CA -0.541 57.630 58.200 -0.048 0.000 1.063 20 S CB 0.974 64.156 63.200 -0.030 0.000 0.996 20 S HN 0.713 nan 8.310 nan 0.000 0.478 21 L N 2.540 123.737 121.223 -0.043 0.000 2.282 21 L HA 0.605 4.947 4.340 0.004 0.000 0.288 21 L C 0.387 177.267 176.870 0.017 0.000 1.033 21 L CA -0.563 54.261 54.840 -0.026 0.000 0.807 21 L CB 1.643 43.669 42.059 -0.056 0.000 1.209 21 L HN 0.514 nan 8.230 nan 0.000 0.423 22 S N 2.156 117.873 115.700 0.029 0.000 2.525 22 S HA 0.498 4.971 4.470 0.004 0.000 0.290 22 S C -0.767 173.882 174.600 0.081 0.000 1.152 22 S CA -0.490 57.742 58.200 0.054 0.000 1.072 22 S CB 1.267 64.490 63.200 0.039 0.000 1.027 22 S HN 0.746 nan 8.310 nan 0.000 0.500 23 c N 6.629 125.305 118.600 0.127 0.000 2.397 23 c HA 0.784 5.356 4.570 0.004 0.000 0.325 23 c C -0.509 173.702 174.090 0.203 0.000 1.201 23 c CA -0.721 55.695 56.329 0.146 0.000 1.377 23 c CB -0.079 42.508 42.510 0.128 0.000 2.038 23 c HN 1.078 nan 8.230 nan 0.000 0.457 24 R N 4.780 125.370 120.500 0.150 0.000 2.711 24 R HA 0.907 5.249 4.340 0.004 0.000 0.284 24 R C -0.756 175.629 176.300 0.142 0.000 0.968 24 R CA -0.453 55.741 56.100 0.157 0.000 0.924 24 R CB 1.535 31.890 30.300 0.091 0.000 1.162 24 R HN 0.735 nan 8.270 nan 0.000 0.465 25 A N 1.025 123.940 122.820 0.159 0.000 2.337 25 A HA 0.366 4.689 4.320 0.004 0.000 0.329 25 A C 0.793 178.430 177.584 0.088 0.000 1.146 25 A CA -0.646 51.463 52.037 0.120 0.000 0.800 25 A CB 1.569 20.658 19.000 0.149 0.000 1.220 25 A HN 0.955 nan 8.150 nan 0.000 0.472 26 S N 0.889 116.631 115.700 0.069 0.000 2.474 26 S HA -0.030 4.442 4.470 0.004 0.000 0.235 26 S C 0.589 175.220 174.600 0.051 0.000 0.997 26 S CA 1.163 59.396 58.200 0.056 0.000 0.949 26 S CB -0.461 62.769 63.200 0.051 0.000 0.766 26 S HN 0.851 nan 8.310 nan 0.000 0.517 27 Q N -0.353 119.481 119.800 0.058 0.000 2.565 27 Q HA 0.583 4.926 4.340 0.004 0.000 0.294 27 Q C -1.213 174.828 176.000 0.068 0.000 1.005 27 Q CA -0.914 54.921 55.803 0.053 0.000 0.771 27 Q CB 1.237 30.001 28.738 0.044 0.000 1.486 27 Q HN 0.006 nan 8.270 nan 0.000 0.422 28 S N 0.639 116.375 115.700 0.060 0.000 2.533 28 S HA 0.274 4.746 4.470 0.004 0.000 0.282 28 S C 0.555 175.206 174.600 0.085 0.000 1.304 28 S CA -0.420 57.824 58.200 0.074 0.000 1.063 28 S CB -0.163 63.066 63.200 0.048 0.000 0.881 28 S HN 0.592 nan 8.310 nan 0.000 0.493 29 I N 2.342 122.991 120.570 0.132 0.000 3.966 29 I HA 0.493 4.666 4.170 0.004 0.000 0.324 29 I C 0.985 177.173 176.117 0.119 0.000 1.517 29 I CA -0.284 61.072 61.300 0.094 0.000 1.117 29 I CB -0.469 37.544 38.000 0.021 0.000 1.190 29 I HN 0.828 nan 8.210 nan 0.000 0.466 30 G N 4.080 112.968 108.800 0.147 0.000 2.596 30 G HA2 -0.435 3.528 3.960 0.004 0.000 0.304 30 G HA3 -0.435 3.528 3.960 0.004 0.000 0.304 30 G C 0.527 175.563 174.900 0.227 0.000 1.189 30 G CA 0.882 46.061 45.100 0.133 0.000 0.986 30 G HN 0.741 nan 8.290 nan 0.000 0.548 31 N N 1.545 120.347 118.700 0.171 0.000 2.214 31 N HA 0.090 4.833 4.740 0.004 0.000 0.214 31 N C 0.243 175.824 175.510 0.117 0.000 1.132 31 N CA 0.278 53.458 53.050 0.217 0.000 0.856 31 N CB -0.162 38.419 38.487 0.157 0.000 1.020 31 N HN 0.472 nan 8.380 nan 0.000 0.509 32 N N 1.312 120.009 118.700 -0.005 0.000 3.250 32 N HA 0.083 4.826 4.740 0.004 0.000 0.307 32 N C -1.022 174.081 175.510 -0.678 0.000 1.355 32 N CA -0.043 52.904 53.050 -0.171 0.000 1.192 32 N CB 0.610 39.079 38.487 -0.030 0.000 1.478 32 N HN 0.271 nan 8.380 nan 0.000 0.543 33 L N 2.096 122.767 121.223 -0.919 0.000 2.406 33 L HA 0.386 4.729 4.340 0.004 0.000 0.272 33 L C -0.760 175.526 176.870 -0.973 0.000 0.980 33 L CA -0.331 53.892 54.840 -1.028 0.000 0.831 33 L CB 1.305 42.549 42.059 -1.359 0.000 1.253 33 L HN 0.297 nan 8.230 nan 0.000 0.406 37 Q N 2.808 122.555 119.800 -0.088 0.000 2.293 37 Q HA 0.503 4.846 4.340 0.004 0.000 0.261 37 Q C -1.410 174.442 176.000 -0.247 0.000 0.960 37 Q CA -0.761 54.779 55.803 -0.438 0.000 0.882 37 Q CB 1.999 30.419 28.738 -0.530 0.000 1.275 37 Q HN 0.758 nan 8.270 nan 0.000 0.445 38 Q N 3.342 122.978 119.800 -0.274 0.000 2.292 38 Q HA 0.360 4.703 4.340 0.004 0.000 0.270 38 Q C -1.570 174.293 176.000 -0.228 0.000 1.024 38 Q CA -0.557 55.141 55.803 -0.176 0.000 0.768 38 Q CB 1.585 30.297 28.738 -0.044 0.000 1.250 38 Q HN 0.482 nan 8.270 nan 0.000 0.447 39 K N 1.498 121.765 120.400 -0.222 0.000 2.130 39 K HA 0.248 4.571 4.320 0.004 0.000 0.268 39 K C -0.294 176.250 176.600 -0.093 0.000 0.983 39 K CA -0.471 55.683 56.287 -0.222 0.000 0.893 39 K CB 1.641 33.960 32.500 -0.302 0.000 1.066 39 K HN 0.578 nan 8.250 nan 0.000 0.450 40 S N 3.748 119.437 115.700 -0.019 0.000 4.176 40 S HA -0.179 4.293 4.470 0.004 0.000 0.501 40 S C -0.119 174.517 174.600 0.060 0.000 0.996 40 S CA 0.306 58.517 58.200 0.019 0.000 1.361 40 S CB -0.797 62.479 63.200 0.125 0.000 0.860 40 S HN 0.649 nan 8.310 nan 0.000 0.534 41 H N 1.949 121.055 119.070 0.059 0.000 2.387 41 H HA -0.153 4.405 4.556 0.004 0.000 0.315 41 H C 0.231 175.598 175.328 0.064 0.000 0.955 41 H CA 1.628 57.716 56.048 0.067 0.000 1.046 41 H CB -1.071 28.724 29.762 0.056 0.000 1.615 41 H HN 0.760 nan 8.280 nan 0.000 0.346 42 E N -0.356 119.913 120.200 0.116 0.000 2.445 42 E HA 0.450 4.802 4.350 0.004 0.000 0.273 42 E C -0.221 176.422 176.600 0.071 0.000 0.961 42 E CA -0.902 55.558 56.400 0.100 0.000 0.807 42 E CB 1.167 30.884 29.700 0.029 0.000 1.362 42 E HN 0.308 nan 8.360 nan 0.000 0.453 43 S N 0.742 116.467 115.700 0.043 0.000 2.585 43 S HA 0.289 4.762 4.470 0.004 0.000 0.273 43 S C -2.372 172.095 174.600 -0.222 0.000 1.339 43 S CA -1.211 56.897 58.200 -0.153 0.000 1.028 43 S CB -0.056 63.103 63.200 -0.067 0.000 0.906 43 S HN 0.201 nan 8.310 nan 0.000 0.528 44 P HA 0.183 nan 4.420 nan 0.000 0.268 44 P C -0.397 176.887 177.300 -0.027 0.000 1.208 44 P CA -0.170 62.798 63.100 -0.220 0.000 0.777 44 P CB 0.412 31.841 31.700 -0.450 0.000 0.875 45 R N 2.392 122.928 120.500 0.059 0.000 2.480 45 R HA 0.402 4.744 4.340 0.004 0.000 0.306 45 R C -1.032 175.275 176.300 0.011 0.000 0.958 45 R CA -1.113 54.998 56.100 0.020 0.000 0.861 45 R CB 0.776 31.021 30.300 -0.093 0.000 1.171 45 R HN 0.337 nan 8.270 nan 0.000 0.445 46 L N 5.637 126.792 121.223 -0.113 0.000 2.410 46 L HA 0.133 4.476 4.340 0.004 0.000 0.273 46 L C 0.066 176.720 176.870 -0.361 0.000 1.144 46 L CA 0.680 55.237 54.840 -0.471 0.000 0.863 46 L CB 0.742 42.530 42.059 -0.453 0.000 1.140 46 L HN 0.813 nan 8.230 nan 0.000 0.463 47 L N 5.206 126.196 121.223 -0.389 0.000 2.445 47 L HA 0.325 4.667 4.340 0.004 0.000 0.207 47 L C -0.073 176.657 176.870 -0.233 0.000 1.053 47 L CA 0.028 54.663 54.840 -0.343 0.000 0.841 47 L CB 0.239 42.038 42.059 -0.433 0.000 1.074 47 L HN 0.428 nan 8.230 nan 0.000 0.479 48 I N 1.013 121.456 120.570 -0.211 0.000 2.619 48 I HA 0.251 4.423 4.170 0.004 0.000 0.292 48 I C -0.778 175.253 176.117 -0.144 0.000 1.100 48 I CA -0.427 60.800 61.300 -0.120 0.000 1.043 48 I CB 2.093 40.068 38.000 -0.042 0.000 1.239 48 I HN 0.153 nan 8.210 nan 0.000 0.420 49 K N 4.129 124.477 120.400 -0.087 0.000 2.267 49 K HA 0.572 4.894 4.320 0.004 0.000 0.246 49 K C -1.106 175.543 176.600 0.082 0.000 0.954 49 K CA -0.638 55.624 56.287 -0.041 0.000 0.824 49 K CB 1.464 33.832 32.500 -0.219 0.000 1.167 49 K HN 0.334 nan 8.250 nan 0.000 0.431 50 Y N 0.880 121.287 120.300 0.179 0.000 3.037 50 Y HA -0.330 4.223 4.550 0.004 0.000 0.204 50 Y C 1.049 176.937 175.900 -0.020 0.000 1.275 50 Y CA 1.041 59.140 58.100 -0.002 0.000 1.066 50 Y CB -2.476 36.007 38.460 0.037 0.000 1.305 50 Y HN 1.073 nan 8.280 nan 0.000 0.499 51 A N -1.575 121.254 122.820 0.016 0.000 2.070 51 A HA -0.390 3.932 4.320 0.004 0.000 0.231 51 A C 1.730 179.379 177.584 0.109 0.000 0.501 51 A CA 2.908 55.008 52.037 0.104 0.000 1.119 51 A CB -2.067 17.112 19.000 0.298 0.000 1.430 51 A HN 1.704 nan 8.150 nan 0.000 0.706 52 S N -1.378 114.383 115.700 0.102 0.000 2.817 52 S HA 0.375 4.847 4.470 0.004 0.000 0.262 52 S C 0.140 174.778 174.600 0.063 0.000 1.051 52 S CA 0.499 58.745 58.200 0.078 0.000 1.185 52 S CB 0.091 63.334 63.200 0.071 0.000 1.152 52 S HN 0.751 nan 8.310 nan 0.000 0.653 53 Q N 2.284 122.130 119.800 0.076 0.000 2.288 53 Q HA 0.506 4.849 4.340 0.004 0.000 0.258 53 Q C -0.610 175.407 176.000 0.028 0.000 0.957 53 Q CA -0.204 55.636 55.803 0.062 0.000 0.919 53 Q CB 1.188 29.988 28.738 0.103 0.000 1.185 53 Q HN 0.263 nan 8.270 nan 0.000 0.408 54 S N 2.523 118.235 115.700 0.019 0.000 2.576 54 S HA 0.265 4.737 4.470 0.004 0.000 0.276 54 S C 0.133 174.721 174.600 -0.020 0.000 1.339 54 S CA -0.364 57.839 58.200 0.004 0.000 1.039 54 S CB 0.483 63.691 63.200 0.014 0.000 0.902 54 S HN 0.385 nan 8.310 nan 0.000 0.516 55 I N 1.984 122.528 120.570 -0.044 0.000 2.412 55 I HA 0.246 4.419 4.170 0.004 0.000 0.296 55 I C 0.750 176.835 176.117 -0.052 0.000 0.987 55 I CA -0.419 60.838 61.300 -0.071 0.000 1.180 55 I CB 1.549 39.475 38.000 -0.124 0.000 1.340 55 I HN 0.529 nan 8.210 nan 0.000 0.455 56 S N 3.767 119.437 115.700 -0.050 0.000 2.546 56 S HA 0.316 4.789 4.470 0.004 0.000 0.290 56 S C 1.161 175.738 174.600 -0.038 0.000 1.290 56 S CA 1.036 59.215 58.200 -0.035 0.000 1.069 56 S CB 0.078 63.259 63.200 -0.032 0.000 0.846 56 S HN 1.096 nan 8.310 nan 0.000 0.495 57 G N 4.065 112.854 108.800 -0.018 0.000 2.217 57 G HA2 -0.200 3.762 3.960 0.004 0.000 0.246 57 G HA3 -0.200 3.762 3.960 0.004 0.000 0.246 57 G C 0.130 175.027 174.900 -0.005 0.000 0.990 57 G CA 0.057 45.150 45.100 -0.012 0.000 0.627 57 G HN 0.655 nan 8.290 nan 0.000 0.522 58 I N 2.474 123.036 120.570 -0.013 0.000 2.441 58 I HA 0.320 4.493 4.170 0.004 0.000 0.287 58 I C -1.612 174.562 176.117 0.095 0.000 1.049 58 I CA -2.759 58.544 61.300 0.006 0.000 1.381 58 I CB 0.268 38.231 38.000 -0.062 0.000 1.409 58 I HN -0.094 nan 8.210 nan 0.000 0.523 59 P HA 0.156 nan 4.420 nan 0.000 0.268 59 P C 0.905 178.321 177.300 0.193 0.000 1.205 59 P CA -0.031 63.183 63.100 0.189 0.000 0.771 59 P CB 0.565 32.403 31.700 0.230 0.000 0.858 60 S N 2.030 117.785 115.700 0.092 0.000 2.423 60 S HA -0.239 4.233 4.470 0.004 0.000 0.238 60 S C 1.618 176.234 174.600 0.028 0.000 1.028 60 S CA 1.479 59.713 58.200 0.057 0.000 1.000 60 S CB -0.484 62.730 63.200 0.023 0.000 0.797 60 S HN 0.594 nan 8.310 nan 0.000 0.487 61 R N -0.054 120.424 120.500 -0.038 0.000 2.235 61 R HA 0.038 4.381 4.340 0.004 0.000 0.213 61 R C -0.301 175.847 176.300 -0.253 0.000 1.059 61 R CA 0.583 56.575 56.100 -0.181 0.000 0.997 61 R CB -0.445 29.681 30.300 -0.290 0.000 0.884 61 R HN 0.251 nan 8.270 nan 0.000 0.462 62 F N 2.173 122.119 119.950 -0.006 0.000 2.410 62 F HA 0.293 4.822 4.527 0.004 0.000 0.348 62 F C 0.460 176.255 175.800 -0.009 0.000 1.106 62 F CA -0.251 57.744 58.000 -0.008 0.000 1.163 62 F CB 1.573 40.577 39.000 0.007 0.000 1.129 62 F HN 0.086 nan 8.300 nan 0.000 0.516 63 S N 1.293 117.088 115.700 0.157 0.000 2.579 63 S HA 0.923 5.395 4.470 0.004 0.000 0.272 63 S C -0.712 173.939 174.600 0.086 0.000 1.141 63 S CA -0.871 57.388 58.200 0.097 0.000 0.843 63 S CB 1.726 64.956 63.200 0.050 0.000 1.122 63 S HN 0.905 nan 8.310 nan 0.000 0.468 64 G N 0.269 109.113 108.800 0.072 0.000 2.519 64 G HA2 0.762 4.725 3.960 0.004 0.000 0.307 64 G HA3 0.762 4.725 3.960 0.004 0.000 0.307 64 G C -0.746 174.199 174.900 0.075 0.000 1.266 64 G CA -0.492 44.654 45.100 0.077 0.000 0.970 64 G HN 1.566 nan 8.290 nan 0.000 0.481 65 S N -0.896 114.856 115.700 0.086 0.000 2.671 65 S HA 0.966 5.438 4.470 0.004 0.000 0.277 65 S C 0.006 174.644 174.600 0.063 0.000 1.165 65 S CA -0.016 58.221 58.200 0.062 0.000 0.822 65 S CB 1.689 64.901 63.200 0.019 0.000 1.150 65 S HN 2.646 nan 8.310 nan 0.000 0.479 66 G N -0.095 108.682 108.800 -0.038 0.000 2.462 66 G HA2 0.459 4.421 3.960 0.004 0.000 0.685 66 G HA3 0.459 4.421 3.960 0.004 0.000 0.685 66 G C -0.517 174.162 174.900 -0.369 0.000 1.295 66 G CA 0.231 45.171 45.100 -0.268 0.000 0.941 66 G HN 2.522 nan 8.290 nan 0.000 0.554 67 S N -1.665 113.543 115.700 -0.820 0.000 2.633 67 S HA 0.866 5.338 4.470 0.004 0.000 0.271 67 S C 1.232 175.505 174.600 -0.545 0.000 1.112 67 S CA 0.736 58.645 58.200 -0.486 0.000 0.828 67 S CB 1.065 64.177 63.200 -0.146 0.000 1.086 67 S HN 3.216 nan 8.310 nan 0.000 0.461 68 G N 1.594 110.322 108.800 -0.120 0.000 2.889 68 G HA2 -0.339 3.624 3.960 0.004 0.000 0.308 68 G HA3 -0.339 3.624 3.960 0.004 0.000 0.308 68 G C 0.921 175.853 174.900 0.052 0.000 1.248 68 G CA 1.688 46.767 45.100 -0.034 0.000 0.982 68 G HN 2.369 nan 8.290 nan 0.000 0.571 69 T N -2.279 112.230 114.554 -0.074 0.000 3.043 69 T HA 0.499 4.851 4.350 0.004 0.000 0.272 69 T C 0.084 174.778 174.700 -0.010 0.000 0.990 69 T CA 1.165 63.304 62.100 0.066 0.000 0.897 69 T CB 0.839 69.730 68.868 0.040 0.000 1.111 69 T HN 0.604 nan 8.240 nan 0.000 0.529 70 D N 0.086 120.236 120.400 -0.418 0.000 2.593 70 D HA 0.610 5.253 4.640 0.004 0.000 0.251 70 D C -1.588 174.320 176.300 -0.654 0.000 1.140 70 D CA -0.518 53.286 54.000 -0.328 0.000 0.855 70 D CB 1.193 41.866 40.800 -0.211 0.000 1.267 70 D HN 0.164 nan 8.370 nan 0.000 0.532 71 F N 1.105 121.050 119.950 -0.009 0.000 2.601 71 F HA 0.571 5.100 4.527 0.004 0.000 0.309 71 F C -0.164 175.632 175.800 -0.007 0.000 1.089 71 F CA -0.672 57.321 58.000 -0.012 0.000 0.940 71 F CB 2.776 41.764 39.000 -0.020 0.000 1.273 71 F HN 0.021 nan 8.300 nan 0.000 0.450 72 T N 3.137 117.794 114.554 0.171 0.000 2.928 72 T HA 0.463 4.815 4.350 0.004 0.000 0.296 72 T C -1.587 173.163 174.700 0.084 0.000 1.000 72 T CA -0.460 61.695 62.100 0.091 0.000 0.989 72 T CB 1.733 70.623 68.868 0.037 0.000 1.005 72 T HN 0.426 nan 8.240 nan 0.000 0.442 73 L N 2.999 124.258 121.223 0.061 0.000 2.275 73 L HA 0.710 5.052 4.340 0.004 0.000 0.288 73 L C -0.297 176.581 176.870 0.014 0.000 1.046 73 L CA 0.233 55.105 54.840 0.053 0.000 0.805 73 L CB 1.148 43.241 42.059 0.058 0.000 1.193 73 L HN 0.597 nan 8.230 nan 0.000 0.426 74 S N 5.792 121.504 115.700 0.021 0.000 2.472 74 S HA 0.670 5.143 4.470 0.004 0.000 0.303 74 S C -0.447 174.115 174.600 -0.063 0.000 1.099 74 S CA -0.433 57.751 58.200 -0.026 0.000 1.077 74 S CB 1.063 64.251 63.200 -0.020 0.000 1.031 74 S HN 0.497 nan 8.310 nan 0.000 0.487 75 I N 3.708 124.191 120.570 -0.145 0.000 2.354 75 I HA 0.309 4.481 4.170 0.004 0.000 0.286 75 I C 0.287 176.278 176.117 -0.210 0.000 1.007 75 I CA -0.507 60.623 61.300 -0.282 0.000 1.167 75 I CB 1.038 38.806 38.000 -0.387 0.000 1.320 75 I HN 0.613 nan 8.210 nan 0.000 0.458 76 N N 6.091 124.672 118.700 -0.198 0.000 2.555 76 N HA 0.036 4.779 4.740 0.004 0.000 0.244 76 N C -0.459 174.970 175.510 -0.135 0.000 1.114 76 N CA 0.265 53.236 53.050 -0.131 0.000 0.963 76 N CB 0.829 39.261 38.487 -0.091 0.000 1.276 76 N HN 0.696 nan 8.380 nan 0.000 0.510 77 S N 1.579 117.208 115.700 -0.117 0.000 3.715 77 S HA -0.136 4.336 4.470 0.004 0.000 0.677 77 S C -0.297 174.228 174.600 -0.125 0.000 0.537 77 S CA -0.280 57.861 58.200 -0.098 0.000 1.443 77 S CB -1.082 62.074 63.200 -0.073 0.000 0.888 77 S HN 0.448 nan 8.310 nan 0.000 1.014 78 V N 5.473 125.318 119.914 -0.114 0.000 2.740 78 V HA 0.295 4.417 4.120 0.004 0.000 0.303 78 V C 0.848 176.911 176.094 -0.051 0.000 1.054 78 V CA 0.106 62.342 62.300 -0.107 0.000 1.106 78 V CB 1.031 32.812 31.823 -0.072 0.000 0.957 78 V HN 0.689 nan 8.190 nan 0.000 0.486 79 E N 1.763 121.948 120.200 -0.025 0.000 2.235 79 E HA 0.276 4.629 4.350 0.004 0.000 0.265 79 E C 1.134 177.782 176.600 0.080 0.000 0.940 79 E CA 0.102 56.516 56.400 0.023 0.000 0.819 79 E CB 1.593 31.310 29.700 0.028 0.000 1.206 79 E HN 0.841 nan 8.360 nan 0.000 0.409 80 T N -1.530 113.078 114.554 0.090 0.000 2.737 80 T HA -0.260 4.092 4.350 0.004 0.000 0.269 80 T C 1.362 176.219 174.700 0.261 0.000 1.040 80 T CA 1.871 64.053 62.100 0.137 0.000 1.142 80 T CB -0.249 68.671 68.868 0.088 0.000 0.861 80 T HN 0.667 nan 8.240 nan 0.000 0.456 81 E N 1.324 121.657 120.200 0.221 0.000 2.401 81 E HA -0.173 4.179 4.350 0.004 0.000 0.199 81 E C 0.904 177.622 176.600 0.196 0.000 1.023 81 E CA 1.221 57.768 56.400 0.245 0.000 0.859 81 E CB -0.393 29.399 29.700 0.155 0.000 0.780 81 E HN 0.470 nan 8.360 nan 0.000 0.523 82 D N 1.161 121.699 120.400 0.231 0.000 2.349 82 D HA 0.025 4.668 4.640 0.004 0.000 0.224 82 D C 0.363 176.832 176.300 0.283 0.000 1.029 82 D CA 0.020 54.187 54.000 0.278 0.000 0.879 82 D CB -0.408 40.545 40.800 0.256 0.000 0.906 82 D HN 0.328 nan 8.370 nan 0.000 0.528 83 F N 0.923 120.971 119.950 0.164 0.000 2.553 83 F HA 0.454 4.984 4.527 0.004 0.000 0.356 83 F C 0.860 176.718 175.800 0.095 0.000 1.142 83 F CA -0.236 57.844 58.000 0.134 0.000 1.322 83 F CB 0.612 39.656 39.000 0.074 0.000 1.126 83 F HN 0.017 nan 8.300 nan 0.000 0.599 84 G N 3.185 111.994 108.800 0.015 0.000 2.357 84 G HA2 0.234 4.197 3.960 0.004 0.000 0.289 84 G HA3 0.234 4.197 3.960 0.004 0.000 0.289 84 G C -1.617 173.204 174.900 -0.132 0.000 1.302 84 G CA -1.118 43.858 45.100 -0.206 0.000 0.936 84 G HN 0.699 nan 8.290 nan 0.000 0.513 85 M N -0.007 119.428 119.600 -0.276 0.000 2.277 85 M HA 0.537 5.019 4.480 0.004 0.000 0.350 85 M C -1.176 174.774 176.300 -0.584 0.000 1.180 85 M CA -0.371 54.719 55.300 -0.351 0.000 1.103 85 M CB 1.040 33.405 32.600 -0.393 0.000 1.577 85 M HN 0.495 nan 8.290 nan 0.000 0.459 86 Y N 1.978 122.026 120.300 -0.421 0.000 2.331 86 Y HA 0.529 5.082 4.550 0.004 0.000 0.334 86 Y C -0.888 174.776 175.900 -0.394 0.000 0.960 86 Y CA -0.384 57.562 58.100 -0.256 0.000 1.130 86 Y CB 1.340 39.743 38.460 -0.095 0.000 1.164 86 Y HN 0.429 nan 8.280 nan 0.000 0.458 87 F N 2.424 122.490 119.950 0.193 0.000 2.520 87 F HA 0.562 5.091 4.527 0.004 0.000 0.322 87 F C 0.066 176.029 175.800 0.272 0.000 1.103 87 F CA -1.327 56.801 58.000 0.214 0.000 0.926 87 F CB 1.121 40.230 39.000 0.182 0.000 1.154 87 F HN 0.522 nan 8.300 nan 0.000 0.453 88 c N 1.936 120.768 118.600 0.387 0.000 2.398 88 c HA 0.795 5.368 4.570 0.004 0.000 0.364 88 c C -0.486 173.735 174.090 0.218 0.000 1.219 88 c CA -0.601 55.861 56.329 0.222 0.000 2.312 88 c CB 1.287 43.834 42.510 0.061 0.000 2.428 88 c HN 0.876 nan 8.230 nan 0.000 0.564 89 Q N 1.556 121.366 119.800 0.017 0.000 2.289 89 Q HA 0.444 4.786 4.340 0.004 0.000 0.270 89 Q C -1.363 174.433 176.000 -0.340 0.000 1.038 89 Q CA -0.057 55.602 55.803 -0.239 0.000 0.812 89 Q CB 2.225 30.749 28.738 -0.356 0.000 1.300 89 Q HN 0.979 nan 8.270 nan 0.000 0.427 90 Q N 0.760 120.346 119.800 -0.356 0.000 2.214 90 Q HA 0.533 4.875 4.340 0.004 0.000 0.251 90 Q C -0.219 175.523 176.000 -0.429 0.000 0.936 90 Q CA -0.254 55.320 55.803 -0.381 0.000 0.894 90 Q CB 1.769 30.359 28.738 -0.246 0.000 1.252 90 Q HN 0.549 nan 8.270 nan 0.000 0.448 91 S N 0.238 115.676 115.700 -0.436 0.000 2.819 91 S HA 0.144 4.617 4.470 0.004 0.000 0.249 91 S C 0.539 175.046 174.600 -0.155 0.000 1.030 91 S CA -0.094 57.744 58.200 -0.602 0.000 1.052 91 S CB -0.202 62.634 63.200 -0.606 0.000 1.017 91 S HN 0.691 nan 8.310 nan 0.000 0.576 92 N N 1.844 120.498 118.700 -0.077 0.000 2.188 92 N HA 0.101 4.843 4.740 0.004 0.000 0.184 92 N C 0.273 175.821 175.510 0.063 0.000 1.018 92 N CA 1.137 54.192 53.050 0.010 0.000 0.858 92 N CB 0.223 38.709 38.487 -0.001 0.000 0.989 92 N HN 0.412 nan 8.380 nan 0.000 0.426 96 Y N 1.148 121.376 120.300 -0.120 0.000 2.597 96 Y HA 0.452 5.004 4.550 0.004 0.000 0.336 96 Y C 1.616 177.434 175.900 -0.136 0.000 1.216 96 Y CA 0.112 58.064 58.100 -0.246 0.000 1.463 96 Y CB 0.258 38.363 38.460 -0.591 0.000 1.303 96 Y HN 0.462 nan 8.280 nan 0.000 0.576 97 T N -0.030 114.509 114.554 -0.025 0.000 2.903 97 T HA 0.757 5.110 4.350 0.004 0.000 0.299 97 T C -1.003 173.614 174.700 -0.139 0.000 1.093 97 T CA -0.937 61.176 62.100 0.020 0.000 1.002 97 T CB 1.397 70.314 68.868 0.081 0.000 1.127 97 T HN 0.195 nan 8.240 nan 0.000 0.488 98 F N 0.422 120.430 119.950 0.096 0.000 2.470 98 F HA 0.691 5.220 4.527 0.003 0.000 0.329 98 F C 1.354 177.231 175.800 0.128 0.000 1.072 98 F CA -0.446 57.608 58.000 0.090 0.000 0.989 98 F CB 1.478 40.478 39.000 0.000 0.000 1.193 98 F HN 1.009 nan 8.300 nan 0.000 0.481 99 G N 0.114 109.134 108.800 0.367 0.000 2.651 99 G HA2 0.356 4.318 3.960 0.004 0.000 0.260 99 G HA3 0.356 4.318 3.960 0.004 0.000 0.260 99 G C 0.972 176.102 174.900 0.384 0.000 1.216 99 G CA -0.218 45.062 45.100 0.300 0.000 0.913 99 G HN 0.928 nan 8.290 nan 0.000 0.535 100 G N -1.373 107.589 108.800 0.270 0.000 2.650 100 G HA2 0.471 4.433 3.960 0.004 0.000 0.214 100 G HA3 0.471 4.433 3.960 0.004 0.000 0.214 100 G C 0.975 176.031 174.900 0.261 0.000 1.136 100 G CA 0.957 46.215 45.100 0.263 0.000 0.789 100 G HN 1.981 nan 8.290 nan 0.000 0.536 101 G N -2.005 106.867 108.800 0.120 0.000 2.663 101 G HA2 0.188 4.151 3.960 0.004 0.000 0.686 101 G HA3 0.188 4.151 3.960 0.004 0.000 0.686 101 G C -0.666 174.120 174.900 -0.190 0.000 1.246 101 G CA -0.369 44.522 45.100 -0.349 0.000 0.795 101 G HN 0.608 nan 8.290 nan 0.000 0.627 102 T N 1.304 115.722 114.554 -0.228 0.000 2.881 102 T HA 0.489 4.841 4.350 0.004 0.000 0.291 102 T C 0.116 174.800 174.700 -0.028 0.000 0.990 102 T CA -0.613 61.447 62.100 -0.067 0.000 0.976 102 T CB 1.568 70.430 68.868 -0.009 0.000 0.970 102 T HN 0.701 nan 8.240 nan 0.000 0.438 103 K N 3.723 124.120 120.400 -0.006 0.000 2.310 103 K HA 0.358 4.681 4.320 0.004 0.000 0.290 103 K C -0.588 176.067 176.600 0.093 0.000 1.077 103 K CA -0.685 55.626 56.287 0.040 0.000 0.922 103 K CB 0.261 32.781 32.500 0.032 0.000 1.057 103 K HN 0.326 nan 8.250 nan 0.000 0.479 104 L N 5.012 126.342 121.223 0.178 0.000 2.278 104 L HA 0.205 4.547 4.340 0.004 0.000 0.287 104 L C -0.727 176.257 176.870 0.189 0.000 1.072 104 L CA 0.414 55.356 54.840 0.170 0.000 0.819 104 L CB 0.846 43.036 42.059 0.219 0.000 1.176 104 L HN 0.607 nan 8.230 nan 0.000 0.435 105 E N 4.980 125.256 120.200 0.126 0.000 2.166 105 E HA 0.343 4.695 4.350 0.004 0.000 0.275 105 E C -1.047 175.609 176.600 0.093 0.000 0.941 105 E CA -0.714 55.757 56.400 0.118 0.000 0.784 105 E CB 2.583 32.324 29.700 0.070 0.000 1.115 105 E HN 0.473 nan 8.360 nan 0.000 0.399 106 I N 2.452 123.081 120.570 0.099 0.000 2.339 106 I HA 0.134 4.307 4.170 0.004 0.000 0.290 106 I C 0.154 176.283 176.117 0.020 0.000 0.994 106 I CA 0.134 61.475 61.300 0.068 0.000 1.191 106 I CB 1.451 39.518 38.000 0.111 0.000 1.343 106 I HN 0.401 nan 8.210 nan 0.000 0.458 124 I N -0.125 120.264 120.570 -0.302 0.000 2.385 124 I HA 0.591 4.764 4.170 0.004 0.000 0.294 124 I C -0.982 174.954 176.117 -0.302 0.000 0.988 124 I CA -0.112 60.954 61.300 -0.389 0.000 1.265 124 I CB 0.980 38.638 38.000 -0.571 0.000 1.388 124 I HN 0.196 nan 8.210 nan 0.000 0.480 125 Q N 5.731 125.446 119.800 -0.142 0.000 2.397 125 Q HA 0.655 4.997 4.340 0.004 0.000 0.275 125 Q C -1.679 174.312 176.000 -0.015 0.000 1.090 125 Q CA -0.937 54.841 55.803 -0.041 0.000 0.809 125 Q CB 2.920 31.650 28.738 -0.012 0.000 1.362 125 Q HN 0.586 nan 8.270 nan 0.000 0.431 126 L N 1.698 122.939 121.223 0.031 0.000 2.362 126 L HA 0.484 4.826 4.340 0.004 0.000 0.271 126 L C -1.001 175.885 176.870 0.026 0.000 1.002 126 L CA -0.431 54.435 54.840 0.043 0.000 0.818 126 L CB 2.036 44.153 42.059 0.097 0.000 1.298 126 L HN 0.511 nan 8.230 nan 0.000 0.420 127 Q N 1.580 121.377 119.800 -0.005 0.000 2.295 127 Q HA 0.475 4.817 4.340 0.004 0.000 0.259 127 Q C -1.422 174.546 176.000 -0.053 0.000 0.966 127 Q CA -0.526 55.266 55.803 -0.018 0.000 0.763 127 Q CB 1.507 30.235 28.738 -0.017 0.000 1.283 127 Q HN 0.515 nan 8.270 nan 0.000 0.445 128 E N 0.944 121.113 120.200 -0.052 0.000 2.354 128 E HA 0.553 4.905 4.350 0.004 0.000 0.269 128 E C -0.696 175.860 176.600 -0.073 0.000 1.036 128 E CA -0.108 56.243 56.400 -0.082 0.000 0.876 128 E CB 1.044 30.698 29.700 -0.078 0.000 1.009 128 E HN 0.551 nan 8.360 nan 0.000 0.416 129 S N 0.642 116.293 115.700 -0.080 0.000 2.546 129 S HA 0.922 5.394 4.470 0.004 0.000 0.274 129 S C -0.130 174.425 174.600 -0.075 0.000 1.121 129 S CA -0.340 57.821 58.200 -0.065 0.000 0.887 129 S CB 2.066 65.240 63.200 -0.044 0.000 1.094 129 S HN 0.765 nan 8.310 nan 0.000 0.474 130 G N 1.165 109.918 108.800 -0.078 0.000 2.313 130 G HA2 0.550 4.513 3.960 0.004 0.000 0.296 130 G HA3 0.550 4.513 3.960 0.004 0.000 0.296 130 G C -3.352 171.494 174.900 -0.090 0.000 1.356 130 G CA -0.735 44.309 45.100 -0.094 0.000 0.833 130 G HN 0.762 nan 8.290 nan 0.000 0.552 131 P HA 0.264 nan 4.420 nan 0.000 0.272 131 P C 0.789 178.036 177.300 -0.087 0.000 1.223 131 P CA 0.271 63.321 63.100 -0.083 0.000 0.784 131 P CB 1.625 33.275 31.700 -0.084 0.000 0.923 132 S N 0.828 116.488 115.700 -0.066 0.000 2.492 132 S HA 0.122 4.594 4.470 0.004 0.000 0.218 132 S C 0.479 175.050 174.600 -0.048 0.000 1.016 132 S CA -0.123 58.042 58.200 -0.059 0.000 0.916 132 S CB -0.135 63.035 63.200 -0.050 0.000 0.791 132 S HN 0.352 nan 8.310 nan 0.000 0.513 133 L N 2.643 123.838 121.223 -0.046 0.000 2.409 133 L HA 0.772 5.115 4.340 0.004 0.000 0.272 133 L C -0.872 175.974 176.870 -0.039 0.000 0.980 133 L CA -0.941 53.878 54.840 -0.035 0.000 0.826 133 L CB 2.014 44.057 42.059 -0.027 0.000 1.268 133 L HN 0.260 nan 8.230 nan 0.000 0.407 134 V N 1.621 121.514 119.914 -0.035 0.000 3.040 134 V HA 0.718 4.841 4.120 0.004 0.000 0.312 134 V C -0.685 175.396 176.094 -0.022 0.000 1.115 134 V CA -0.928 61.350 62.300 -0.036 0.000 0.998 134 V CB 2.121 33.914 31.823 -0.051 0.000 1.042 134 V HN 0.675 nan 8.190 nan 0.000 0.433 135 K N 1.871 122.258 120.400 -0.022 0.000 2.110 135 K HA 0.535 4.857 4.320 0.004 0.000 0.263 135 K C -2.740 173.853 176.600 -0.012 0.000 0.975 135 K CA -1.938 54.340 56.287 -0.015 0.000 0.895 135 K CB 1.474 33.965 32.500 -0.016 0.000 1.060 135 K HN 0.515 nan 8.250 nan 0.000 0.448 136 P HA -0.116 nan 4.420 nan 0.000 0.264 136 P C 0.377 177.672 177.300 -0.007 0.000 1.183 136 P CA 0.826 63.924 63.100 -0.003 0.000 0.763 136 P CB 0.502 32.201 31.700 -0.001 0.000 0.807 137 S N 0.579 116.275 115.700 -0.007 0.000 2.857 137 S HA -0.231 4.241 4.470 0.004 0.000 0.268 137 S C 0.348 174.938 174.600 -0.017 0.000 1.297 137 S CA 1.343 59.537 58.200 -0.010 0.000 1.280 137 S CB -2.180 61.014 63.200 -0.009 0.000 1.562 137 S HN 0.759 nan 8.310 nan 0.000 0.661 138 Q N 0.479 120.266 119.800 -0.021 0.000 2.249 138 Q HA 0.659 5.001 4.340 0.004 0.000 0.226 138 Q C -0.292 175.686 176.000 -0.037 0.000 0.983 138 Q CA -0.125 55.660 55.803 -0.029 0.000 0.930 138 Q CB 0.599 29.317 28.738 -0.033 0.000 1.193 138 Q HN 0.321 nan 8.270 nan 0.000 0.508 139 T N 1.978 116.505 114.554 -0.045 0.000 2.780 139 T HA 0.283 4.635 4.350 0.004 0.000 0.294 139 T C -0.363 174.293 174.700 -0.073 0.000 0.949 139 T CA -0.635 61.431 62.100 -0.056 0.000 1.074 139 T CB 0.410 69.244 68.868 -0.058 0.000 0.910 139 T HN 0.436 nan 8.240 nan 0.000 0.501 140 L N 3.352 124.520 121.223 -0.091 0.000 2.290 140 L HA 0.430 4.773 4.340 0.004 0.000 0.284 140 L C -0.243 176.545 176.870 -0.135 0.000 1.078 140 L CA -0.119 54.640 54.840 -0.136 0.000 0.815 140 L CB 0.879 42.822 42.059 -0.194 0.000 1.162 140 L HN 0.603 nan 8.230 nan 0.000 0.435 141 S N 6.097 121.719 115.700 -0.130 0.000 2.519 141 S HA 0.634 5.107 4.470 0.004 0.000 0.309 141 S C -0.544 173.992 174.600 -0.105 0.000 1.100 141 S CA -0.531 57.607 58.200 -0.103 0.000 1.059 141 S CB 1.606 64.753 63.200 -0.088 0.000 1.008 141 S HN 0.464 nan 8.310 nan 0.000 0.478 142 L N 2.242 123.415 121.223 -0.083 0.000 2.354 142 L HA 0.650 4.993 4.340 0.004 0.000 0.269 142 L C -0.167 176.707 176.870 0.007 0.000 1.005 142 L CA -0.685 54.105 54.840 -0.084 0.000 0.819 142 L CB 2.297 44.263 42.059 -0.154 0.000 1.311 142 L HN 0.463 nan 8.230 nan 0.000 0.423 143 T N 0.391 114.930 114.554 -0.024 0.000 2.829 143 T HA 0.284 4.636 4.350 0.004 0.000 0.280 143 T C -0.950 173.600 174.700 -0.250 0.000 0.999 143 T CA -0.324 61.737 62.100 -0.065 0.000 0.983 143 T CB 1.648 70.548 68.868 0.054 0.000 0.968 143 T HN 0.571 nan 8.240 nan 0.000 0.446 144 c N 3.275 121.572 118.600 -0.504 0.000 2.281 144 c HA 0.657 5.229 4.570 0.004 0.000 0.325 144 c C 0.313 174.213 174.090 -0.317 0.000 1.282 144 c CA -0.420 55.629 56.329 -0.467 0.000 1.640 144 c CB -0.548 41.476 42.510 -0.809 0.000 2.288 144 c HN 0.892 nan 8.230 nan 0.000 0.507 145 S N 4.180 119.790 115.700 -0.151 0.000 2.438 145 S HA 0.472 4.944 4.470 0.004 0.000 0.293 145 S C -0.349 174.234 174.600 -0.028 0.000 1.141 145 S CA -0.445 57.708 58.200 -0.078 0.000 1.080 145 S CB 1.173 64.345 63.200 -0.047 0.000 0.978 145 S HN 0.650 nan 8.310 nan 0.000 0.479 146 V N 4.164 124.080 119.914 0.003 0.000 2.394 146 V HA 0.423 4.545 4.120 0.004 0.000 0.282 146 V C 0.274 176.364 176.094 -0.007 0.000 1.031 146 V CA -0.418 61.894 62.300 0.020 0.000 0.881 146 V CB 1.574 33.435 31.823 0.064 0.000 0.982 146 V HN 0.863 nan 8.190 nan 0.000 0.451 147 T N 3.393 117.932 114.554 -0.026 0.000 2.823 147 T HA 0.651 5.003 4.350 0.004 0.000 0.279 147 T C 0.968 175.631 174.700 -0.062 0.000 0.998 147 T CA 0.511 62.591 62.100 -0.034 0.000 0.994 147 T CB 1.497 70.347 68.868 -0.030 0.000 0.960 147 T HN 1.203 nan 8.240 nan 0.000 0.448 148 G N 2.479 111.249 108.800 -0.051 0.000 2.279 148 G HA2 -0.155 3.807 3.960 0.004 0.000 0.223 148 G HA3 -0.155 3.807 3.960 0.004 0.000 0.223 148 G C -0.202 174.660 174.900 -0.064 0.000 1.015 148 G CA 0.107 45.168 45.100 -0.066 0.000 0.621 148 G HN 0.718 nan 8.290 nan 0.000 0.506 149 D N -0.393 119.970 120.400 -0.063 0.000 2.570 149 D HA 0.604 5.247 4.640 0.004 0.000 0.244 149 D C -0.122 176.167 176.300 -0.019 0.000 1.178 149 D CA 0.435 54.410 54.000 -0.041 0.000 0.881 149 D CB 1.705 42.473 40.800 -0.053 0.000 1.453 149 D HN 0.210 nan 8.370 nan 0.000 0.447 150 S N 0.259 115.957 115.700 -0.004 0.000 2.562 150 S HA 0.133 4.606 4.470 0.004 0.000 0.281 150 S C 1.944 176.556 174.600 0.020 0.000 1.333 150 S CA -0.393 57.814 58.200 0.012 0.000 1.052 150 S CB 0.092 63.302 63.200 0.017 0.000 0.884 150 S HN 0.394 nan 8.310 nan 0.000 0.506 151 I N 2.814 123.403 120.570 0.031 0.000 2.614 151 I HA -0.017 4.156 4.170 0.004 0.000 0.258 151 I C 2.072 178.215 176.117 0.043 0.000 1.189 151 I CA 1.419 62.741 61.300 0.035 0.000 1.462 151 I CB -1.185 36.844 38.000 0.049 0.000 1.092 151 I HN 0.732 nan 8.210 nan 0.000 0.442 152 T N -2.438 112.147 114.554 0.051 0.000 3.113 152 T HA 0.072 4.425 4.350 0.004 0.000 0.263 152 T C 1.435 176.185 174.700 0.083 0.000 1.143 152 T CA 0.947 63.090 62.100 0.071 0.000 1.090 152 T CB -0.454 68.451 68.868 0.062 0.000 0.922 152 T HN 0.380 nan 8.240 nan 0.000 0.521 153 S N 0.822 116.558 115.700 0.061 0.000 2.572 153 S HA 0.302 4.774 4.470 0.004 0.000 0.228 153 S C -0.220 174.414 174.600 0.057 0.000 0.963 153 S CA -0.584 57.646 58.200 0.051 0.000 0.939 153 S CB 0.071 63.283 63.200 0.021 0.000 0.804 153 S HN 0.580 nan 8.310 nan 0.000 0.480 154 D N -0.903 119.557 120.400 0.100 0.000 2.692 154 D HA 0.339 4.982 4.640 0.004 0.000 0.303 154 D C -1.442 175.035 176.300 0.294 0.000 1.278 154 D CA -0.469 53.597 54.000 0.111 0.000 0.852 154 D CB 0.940 41.768 40.800 0.047 0.000 1.375 154 D HN -0.130 nan 8.370 nan 0.000 0.453 160 R N 3.235 123.536 120.500 -0.331 0.000 2.795 160 R HA 0.811 5.154 4.340 0.004 0.000 0.275 160 R C -1.379 174.560 176.300 -0.602 0.000 0.981 160 R CA -1.078 54.669 56.100 -0.588 0.000 0.917 160 R CB 2.565 32.179 30.300 -1.143 0.000 1.202 160 R HN 0.517 nan 8.270 nan 0.000 0.469 161 K N 2.884 122.980 120.400 -0.508 0.000 2.450 161 K HA 0.285 4.607 4.320 0.004 0.000 0.257 161 K C -1.294 175.095 176.600 -0.351 0.000 0.953 161 K CA -0.647 55.408 56.287 -0.386 0.000 0.844 161 K CB 0.832 33.277 32.500 -0.092 0.000 1.103 161 K HN 0.393 nan 8.250 nan 0.000 0.429 162 F N 4.223 124.116 119.950 -0.095 0.000 2.444 162 F HA 0.213 4.743 4.527 0.005 0.000 0.331 162 F C -1.140 174.664 175.800 0.008 0.000 1.167 162 F CA -1.925 56.046 58.000 -0.048 0.000 1.262 162 F CB 0.260 39.239 39.000 -0.036 0.000 1.196 162 F HN 0.560 nan 8.300 nan 0.000 0.583 163 P HA -0.135 nan 4.420 nan 0.000 0.218 163 P C 1.100 178.489 177.300 0.148 0.000 1.146 163 P CA 1.565 64.764 63.100 0.164 0.000 0.820 163 P CB 0.046 31.820 31.700 0.124 0.000 0.778 164 G N -1.230 107.658 108.800 0.146 0.000 3.440 164 G HA2 0.014 3.976 3.960 0.004 0.000 0.263 164 G HA3 0.014 3.976 3.960 0.004 0.000 0.263 164 G C 0.116 175.095 174.900 0.132 0.000 1.236 164 G CA -0.199 44.972 45.100 0.118 0.000 0.927 164 G HN 0.045 nan 8.290 nan 0.000 0.530 165 N N -0.843 117.938 118.700 0.136 0.000 2.878 165 N HA -0.164 4.579 4.740 0.004 0.000 0.247 165 N C 0.536 176.121 175.510 0.125 0.000 1.021 165 N CA 0.871 54.008 53.050 0.145 0.000 0.873 165 N CB -0.918 37.698 38.487 0.214 0.000 1.128 165 N HN 0.606 nan 8.380 nan 0.000 0.571 166 R N 0.907 121.486 120.500 0.131 0.000 2.298 166 R HA 0.425 4.767 4.340 0.004 0.000 0.310 166 R C -0.184 176.075 176.300 -0.067 0.000 1.068 166 R CA -0.223 55.952 56.100 0.125 0.000 0.957 166 R CB 0.449 30.907 30.300 0.263 0.000 1.003 166 R HN 0.125 nan 8.270 nan 0.000 0.454 167 L N 3.461 124.507 121.223 -0.295 0.000 2.307 167 L HA 0.396 4.739 4.340 0.004 0.000 0.282 167 L C -0.095 176.649 176.870 -0.211 0.000 1.051 167 L CA -0.241 54.233 54.840 -0.610 0.000 0.804 167 L CB 1.635 42.786 42.059 -1.512 0.000 1.197 167 L HN 0.654 nan 8.230 nan 0.000 0.431 168 E N 2.194 122.276 120.200 -0.197 0.000 2.246 168 E HA 0.203 4.555 4.350 0.004 0.000 0.266 168 E C -1.731 174.975 176.600 0.176 0.000 0.880 168 E CA -0.755 55.707 56.400 0.104 0.000 0.762 168 E CB 1.522 31.264 29.700 0.069 0.000 1.180 168 E HN 0.410 nan 8.360 nan 0.000 0.416 169 Y N 5.393 125.882 120.300 0.316 0.000 2.436 169 Y HA 0.120 4.672 4.550 0.004 0.000 0.343 169 Y C 0.996 177.009 175.900 0.188 0.000 1.008 169 Y CA 0.353 58.628 58.100 0.292 0.000 1.241 169 Y CB 0.664 39.312 38.460 0.314 0.000 1.153 169 Y HN 0.707 nan 8.280 nan 0.000 0.521 170 M N 3.119 122.833 119.600 0.190 0.000 2.216 170 M HA 0.226 4.708 4.480 0.004 0.000 0.264 170 M C 0.961 177.447 176.300 0.311 0.000 1.080 170 M CA 1.191 56.615 55.300 0.206 0.000 1.153 170 M CB 0.124 32.799 32.600 0.125 0.000 1.356 170 M HN 0.762 nan 8.290 nan 0.000 0.432 171 G N -0.761 108.262 108.800 0.371 0.000 2.328 171 G HA2 0.440 4.403 3.960 0.004 0.000 0.295 171 G HA3 0.440 4.403 3.960 0.004 0.000 0.295 171 G C -2.277 172.906 174.900 0.471 0.000 1.413 171 G CA -0.835 44.510 45.100 0.407 0.000 0.817 171 G HN 0.343 nan 8.290 nan 0.000 0.546 172 Y N -2.201 118.260 120.300 0.269 0.000 2.609 172 Y HA 0.807 5.359 4.550 0.004 0.000 0.336 172 Y C -1.502 174.453 175.900 0.092 0.000 1.129 172 Y CA -1.628 56.596 58.100 0.206 0.000 1.040 172 Y CB 1.805 40.421 38.460 0.260 0.000 1.310 172 Y HN 0.971 nan 8.280 nan 0.000 0.460 173 V N 3.315 123.350 119.914 0.202 0.000 2.495 173 V HA 0.773 4.896 4.120 0.004 0.000 0.298 173 V C -0.455 175.670 176.094 0.052 0.000 1.031 173 V CA 0.141 62.458 62.300 0.028 0.000 0.871 173 V CB 1.464 33.288 31.823 0.002 0.000 0.988 173 V HN 1.196 nan 8.190 nan 0.000 0.432 174 S N 5.296 120.907 115.700 -0.148 0.000 2.768 174 S HA 0.405 4.878 4.470 0.004 0.000 0.300 174 S C 0.873 175.264 174.600 -0.347 0.000 1.122 174 S CA 0.081 57.926 58.200 -0.590 0.000 0.995 174 S CB 0.816 63.413 63.200 -1.004 0.000 1.195 174 S HN 1.071 nan 8.310 nan 0.000 0.547 175 Y N 0.465 120.599 120.300 -0.277 0.000 2.207 175 Y HA -0.061 4.491 4.550 0.004 0.000 0.287 175 Y C 2.159 178.048 175.900 -0.017 0.000 1.156 175 Y CA 1.390 59.489 58.100 -0.002 0.000 1.182 175 Y CB -1.211 37.335 38.460 0.143 0.000 0.979 175 Y HN 0.611 nan 8.280 nan 0.000 0.521 176 S N -0.510 114.807 115.700 -0.638 0.000 2.561 176 S HA 0.255 4.728 4.470 0.004 0.000 0.225 176 S C 1.848 176.331 174.600 -0.195 0.000 0.977 176 S CA 0.405 58.378 58.200 -0.378 0.000 0.926 176 S CB -0.606 62.293 63.200 -0.502 0.000 0.769 176 S HN 1.157 nan 8.310 nan 0.000 0.533 177 G N 1.437 110.130 108.800 -0.178 0.000 2.176 177 G HA2 -0.309 3.654 3.960 0.004 0.000 0.253 177 G HA3 -0.309 3.654 3.960 0.004 0.000 0.253 177 G C 0.232 175.023 174.900 -0.182 0.000 0.979 177 G CA 0.197 45.222 45.100 -0.125 0.000 0.641 177 G HN 1.407 nan 8.290 nan 0.000 0.530 178 S N 0.545 116.091 115.700 -0.257 0.000 2.560 178 S HA 0.538 5.010 4.470 0.004 0.000 0.284 178 S C 0.397 174.757 174.600 -0.401 0.000 1.327 178 S CA 0.872 58.873 58.200 -0.333 0.000 1.055 178 S CB 1.397 64.393 63.200 -0.340 0.000 0.868 178 S HN 1.640 nan 8.310 nan 0.000 0.506 179 T N 0.206 114.408 114.554 -0.586 0.000 2.912 179 T HA 0.621 4.973 4.350 0.004 0.000 0.288 179 T C -1.267 172.742 174.700 -1.151 0.000 1.030 179 T CA -0.722 60.936 62.100 -0.736 0.000 1.020 179 T CB 0.640 69.043 68.868 -0.774 0.000 1.056 179 T HN 0.632 nan 8.240 nan 0.000 0.480 180 Y N 0.739 120.463 120.300 -0.961 0.000 2.350 180 Y HA 0.568 5.121 4.550 0.004 0.000 0.338 180 Y C -1.038 174.541 175.900 -0.535 0.000 0.961 180 Y CA -1.043 56.579 58.100 -0.796 0.000 1.100 180 Y CB 1.624 39.527 38.460 -0.929 0.000 1.179 180 Y HN 0.617 nan 8.280 nan 0.000 0.454 181 Y N 1.381 121.646 120.300 -0.059 0.000 2.393 181 Y HA 0.255 4.808 4.550 0.004 0.000 0.341 181 Y C 0.189 176.110 175.900 0.035 0.000 0.988 181 Y CA -2.139 55.962 58.100 0.001 0.000 1.078 181 Y CB 1.101 39.553 38.460 -0.014 0.000 1.203 181 Y HN 0.546 nan 8.280 nan 0.000 0.453 182 N N 4.425 123.273 118.700 0.246 0.000 2.440 182 N HA 0.019 4.762 4.740 0.004 0.000 0.265 182 N C -1.910 173.689 175.510 0.149 0.000 1.239 182 N CA -0.985 52.172 53.050 0.178 0.000 0.909 182 N CB 1.177 39.780 38.487 0.195 0.000 1.066 182 N HN 0.353 nan 8.380 nan 0.000 0.474 183 P HA -0.134 nan 4.420 nan 0.000 0.219 183 P C 1.253 178.603 177.300 0.084 0.000 1.146 183 P CA 1.132 64.287 63.100 0.092 0.000 0.808 183 P CB 0.096 31.840 31.700 0.074 0.000 0.779 184 S N -0.962 114.796 115.700 0.096 0.000 2.465 184 S HA -0.115 4.358 4.470 0.004 0.000 0.241 184 S C 1.637 176.289 174.600 0.086 0.000 1.000 184 S CA 1.003 59.258 58.200 0.091 0.000 0.964 184 S CB -1.451 61.819 63.200 0.116 0.000 0.763 184 S HN 0.154 nan 8.310 nan 0.000 0.512 185 L N 0.192 121.467 121.223 0.088 0.000 2.558 185 L HA 0.228 4.571 4.340 0.004 0.000 0.225 185 L C 0.441 177.332 176.870 0.035 0.000 1.128 185 L CA -0.131 54.749 54.840 0.067 0.000 0.868 185 L CB -0.370 41.726 42.059 0.062 0.000 1.006 185 L HN 0.130 nan 8.230 nan 0.000 0.454 186 K N 0.306 120.731 120.400 0.041 0.000 3.071 186 K HA -0.285 4.038 4.320 0.004 0.000 0.262 186 K C 0.827 177.434 176.600 0.011 0.000 0.977 186 K CA 0.862 57.166 56.287 0.028 0.000 0.721 186 K CB -2.074 30.440 32.500 0.023 0.000 1.293 186 K HN 0.413 nan 8.250 nan 0.000 0.475 187 S N -1.806 113.895 115.700 0.003 0.000 2.857 187 S HA -0.239 4.234 4.470 0.004 0.000 0.268 187 S C 1.009 175.568 174.600 -0.069 0.000 1.297 187 S CA 1.604 59.789 58.200 -0.024 0.000 1.280 187 S CB -0.581 62.618 63.200 -0.001 0.000 1.562 187 S HN 0.629 nan 8.310 nan 0.000 0.661 188 R N 0.311 120.770 120.500 -0.069 0.000 2.275 188 R HA 0.358 4.700 4.340 0.004 0.000 0.199 188 R C 1.172 177.394 176.300 -0.131 0.000 0.989 188 R CA 1.038 57.093 56.100 -0.074 0.000 1.016 188 R CB 0.143 30.423 30.300 -0.033 0.000 0.918 188 R HN 0.688 nan 8.270 nan 0.000 0.473 189 I N 0.261 120.687 120.570 -0.241 0.000 2.437 189 I HA 0.217 4.389 4.170 0.004 0.000 0.298 189 I C -0.866 174.872 176.117 -0.631 0.000 0.984 189 I CA -0.413 60.665 61.300 -0.371 0.000 1.214 189 I CB 1.760 39.536 38.000 -0.373 0.000 1.365 189 I HN -0.125 nan 8.210 nan 0.000 0.469 190 S N 7.510 122.973 115.700 -0.394 0.000 2.571 190 S HA 0.632 5.105 4.470 0.004 0.000 0.284 190 S C -0.992 173.603 174.600 -0.008 0.000 1.128 190 S CA -0.677 57.370 58.200 -0.254 0.000 0.970 190 S CB 1.201 64.350 63.200 -0.084 0.000 1.039 190 S HN 0.529 nan 8.310 nan 0.000 0.485 191 I N 4.358 125.071 120.570 0.239 0.000 2.406 191 I HA 0.449 4.621 4.170 0.004 0.000 0.290 191 I C 0.099 176.377 176.117 0.268 0.000 0.999 191 I CA -0.420 61.063 61.300 0.304 0.000 1.124 191 I CB 2.160 40.397 38.000 0.395 0.000 1.289 191 I HN 0.772 nan 8.210 nan 0.000 0.441 192 T N 2.921 117.650 114.554 0.292 0.000 2.887 192 T HA 0.702 5.055 4.350 0.004 0.000 0.292 192 T C -0.440 174.460 174.700 0.334 0.000 1.087 192 T CA -1.137 61.132 62.100 0.282 0.000 1.009 192 T CB 2.218 71.243 68.868 0.262 0.000 1.203 192 T HN 0.479 nan 8.240 nan 0.000 0.518 193 R N 0.036 120.695 120.500 0.266 0.000 2.744 193 R HA 0.611 4.953 4.340 0.004 0.000 0.279 193 R C -1.630 174.816 176.300 0.244 0.000 0.977 193 R CA -0.874 55.346 56.100 0.200 0.000 0.906 193 R CB 1.723 32.094 30.300 0.119 0.000 1.197 193 R HN 0.680 nan 8.270 nan 0.000 0.463 194 D N 0.903 121.427 120.400 0.208 0.000 2.420 194 D HA 0.141 4.784 4.640 0.004 0.000 0.255 194 D C 0.336 176.702 176.300 0.110 0.000 1.185 194 D CA -0.228 53.892 54.000 0.201 0.000 0.904 194 D CB 1.804 42.792 40.800 0.314 0.000 1.102 194 D HN 0.389 nan 8.370 nan 0.000 0.534 195 T N 0.913 115.520 114.554 0.088 0.000 2.759 195 T HA -0.170 4.183 4.350 0.004 0.000 0.269 195 T C 1.873 176.606 174.700 0.055 0.000 1.042 195 T CA 2.073 64.211 62.100 0.064 0.000 1.140 195 T CB 0.094 68.996 68.868 0.058 0.000 0.864 195 T HN 0.516 nan 8.240 nan 0.000 0.455 196 S N 0.641 116.377 115.700 0.059 0.000 2.453 196 S HA 0.054 4.527 4.470 0.004 0.000 0.231 196 S C 1.696 176.325 174.600 0.048 0.000 1.005 196 S CA 0.619 58.847 58.200 0.048 0.000 0.949 196 S CB -0.165 63.062 63.200 0.045 0.000 0.774 196 S HN 0.469 nan 8.310 nan 0.000 0.510 197 K N 0.916 121.353 120.400 0.062 0.000 2.353 197 K HA 0.257 4.579 4.320 0.004 0.000 0.195 197 K C 0.084 176.706 176.600 0.038 0.000 1.031 197 K CA -0.106 56.216 56.287 0.059 0.000 1.079 197 K CB -0.085 32.474 32.500 0.098 0.000 0.857 197 K HN 0.398 nan 8.250 nan 0.000 0.535 198 N N 2.233 120.954 118.700 0.035 0.000 2.725 198 N HA -0.215 4.527 4.740 0.004 0.000 0.251 198 N C -1.200 174.312 175.510 0.002 0.000 1.031 198 N CA 0.464 53.529 53.050 0.025 0.000 0.720 198 N CB -0.352 38.147 38.487 0.020 0.000 0.930 198 N HN 0.364 nan 8.380 nan 0.000 0.543 199 Q N 0.163 119.936 119.800 -0.046 0.000 2.413 199 Q HA 0.550 4.892 4.340 0.004 0.000 0.276 199 Q C -0.981 174.811 176.000 -0.346 0.000 1.099 199 Q CA -0.827 54.837 55.803 -0.230 0.000 0.814 199 Q CB 1.621 30.173 28.738 -0.309 0.000 1.379 199 Q HN 0.358 nan 8.270 nan 0.000 0.436 200 Y N -1.485 118.459 120.300 -0.594 0.000 2.634 200 Y HA 0.765 5.317 4.550 0.004 0.000 0.340 200 Y C -1.628 173.828 175.900 -0.740 0.000 1.058 200 Y CA -1.251 56.475 58.100 -0.622 0.000 1.081 200 Y CB 1.049 39.400 38.460 -0.182 0.000 1.295 200 Y HN 0.515 nan 8.280 nan 0.000 0.487 201 Y N 1.133 121.484 120.300 0.085 0.000 2.545 201 Y HA 0.659 5.212 4.550 0.004 0.000 0.348 201 Y C -1.280 174.644 175.900 0.040 0.000 1.002 201 Y CA -1.286 56.802 58.100 -0.021 0.000 1.039 201 Y CB 2.129 40.589 38.460 -0.000 0.000 1.271 201 Y HN 0.737 nan 8.280 nan 0.000 0.467 202 L N 2.797 124.102 121.223 0.137 0.000 2.362 202 L HA 0.636 4.978 4.340 0.004 0.000 0.275 202 L C -1.507 175.376 176.870 0.020 0.000 0.998 202 L CA -0.394 54.494 54.840 0.080 0.000 0.820 202 L CB 1.332 43.414 42.059 0.039 0.000 1.270 202 L HN 0.585 nan 8.230 nan 0.000 0.415 203 D N 5.299 125.694 120.400 -0.008 0.000 2.502 203 D HA 0.429 5.072 4.640 0.004 0.000 0.249 203 D C -1.281 174.975 176.300 -0.073 0.000 1.092 203 D CA -0.123 53.845 54.000 -0.053 0.000 0.839 203 D CB 2.756 43.524 40.800 -0.054 0.000 1.264 203 D HN 0.374 nan 8.370 nan 0.000 0.511 204 L N 3.051 124.229 121.223 -0.074 0.000 2.342 204 L HA 0.325 4.668 4.340 0.004 0.000 0.276 204 L C -0.677 176.163 176.870 -0.050 0.000 0.997 204 L CA -0.491 54.315 54.840 -0.056 0.000 0.838 204 L CB 0.988 43.035 42.059 -0.020 0.000 1.224 204 L HN 0.135 nan 8.230 nan 0.000 0.416 205 N N 2.253 120.924 118.700 -0.048 0.000 2.483 205 N HA 0.257 4.999 4.740 0.004 0.000 0.269 205 N C 0.041 175.537 175.510 -0.023 0.000 1.209 205 N CA 0.034 53.061 53.050 -0.039 0.000 0.969 205 N CB 1.211 39.673 38.487 -0.042 0.000 1.173 205 N HN 0.627 nan 8.380 nan 0.000 0.475 206 S N -1.259 114.429 115.700 -0.020 0.000 3.524 206 S HA -0.129 4.343 4.470 0.004 0.000 0.377 206 S C 0.477 175.076 174.600 -0.001 0.000 0.949 206 S CA 0.332 58.525 58.200 -0.011 0.000 1.264 206 S CB -2.021 61.174 63.200 -0.009 0.000 0.918 206 S HN 0.540 nan 8.310 nan 0.000 0.517 207 V N -0.227 119.686 119.914 -0.001 0.000 2.843 207 V HA 0.737 4.860 4.120 0.004 0.000 0.305 207 V C 0.776 176.882 176.094 0.019 0.000 1.065 207 V CA 0.256 62.566 62.300 0.017 0.000 1.116 207 V CB 1.276 33.106 31.823 0.013 0.000 0.968 207 V HN 0.765 nan 8.190 nan 0.000 0.487 208 T N 0.036 114.610 114.554 0.033 0.000 2.883 208 T HA 0.446 4.798 4.350 0.004 0.000 0.284 208 T C 1.164 175.887 174.700 0.039 0.000 1.041 208 T CA 0.091 62.206 62.100 0.026 0.000 1.007 208 T CB 1.169 70.048 68.868 0.019 0.000 1.220 208 T HN 1.132 nan 8.240 nan 0.000 0.552 209 T N -1.531 113.040 114.554 0.028 0.000 2.977 209 T HA -0.068 4.285 4.350 0.004 0.000 0.271 209 T C 1.324 176.050 174.700 0.043 0.000 1.105 209 T CA 0.970 63.090 62.100 0.034 0.000 1.116 209 T CB -0.594 68.285 68.868 0.019 0.000 0.878 209 T HN 0.689 nan 8.240 nan 0.000 0.509 210 E N 1.292 121.508 120.200 0.028 0.000 2.472 210 E HA -0.090 4.263 4.350 0.004 0.000 0.200 210 E C 0.844 177.515 176.600 0.119 0.000 1.046 210 E CA 0.733 57.136 56.400 0.006 0.000 0.871 210 E CB -0.093 29.584 29.700 -0.038 0.000 0.806 210 E HN 0.663 nan 8.360 nan 0.000 0.533 211 D N 0.493 120.993 120.400 0.168 0.000 2.340 211 D HA 0.013 4.656 4.640 0.004 0.000 0.217 211 D C -0.083 176.390 176.300 0.288 0.000 1.081 211 D CA 0.198 54.361 54.000 0.272 0.000 0.842 211 D CB 0.428 41.353 40.800 0.208 0.000 0.934 211 D HN -0.092 nan 8.370 nan 0.000 0.511 212 T N 1.596 116.282 114.554 0.221 0.000 2.784 212 T HA 0.438 4.791 4.350 0.004 0.000 0.291 212 T C 0.175 174.993 174.700 0.198 0.000 0.942 212 T CA 0.044 62.254 62.100 0.182 0.000 1.161 212 T CB 0.818 69.755 68.868 0.116 0.000 0.885 212 T HN 0.119 nan 8.240 nan 0.000 0.534 213 A N 3.323 126.214 122.820 0.117 0.000 2.586 213 A HA 0.675 4.997 4.320 0.004 0.000 0.290 213 A C -0.302 177.196 177.584 -0.142 0.000 1.086 213 A CA -1.020 50.941 52.037 -0.127 0.000 0.665 213 A CB 1.050 19.692 19.000 -0.596 0.000 1.279 213 A HN 0.532 nan 8.150 nan 0.000 0.423 214 T N 1.607 116.000 114.554 -0.268 0.000 2.743 214 T HA 0.543 4.896 4.350 0.004 0.000 0.293 214 T C -1.088 173.236 174.700 -0.628 0.000 0.945 214 T CA 0.577 62.471 62.100 -0.344 0.000 1.030 214 T CB -0.192 68.495 68.868 -0.301 0.000 0.912 214 T HN 0.324 nan 8.240 nan 0.000 0.483 215 Y N 2.130 122.105 120.300 -0.541 0.000 2.342 215 Y HA 0.518 5.071 4.550 0.005 0.000 0.334 215 Y C -0.325 175.214 175.900 -0.601 0.000 1.067 215 Y CA -1.006 56.831 58.100 -0.439 0.000 1.128 215 Y CB 1.015 39.328 38.460 -0.246 0.000 1.200 215 Y HN 0.575 nan 8.280 nan 0.000 0.464 216 Y N 1.228 121.516 120.300 -0.020 0.000 2.425 216 Y HA 0.525 5.077 4.550 0.004 0.000 0.344 216 Y C -0.073 175.821 175.900 -0.011 0.000 0.969 216 Y CA -1.502 56.575 58.100 -0.040 0.000 1.052 216 Y CB 1.295 39.689 38.460 -0.110 0.000 1.215 216 Y HN 0.720 nan 8.280 nan 0.000 0.451 217 c N 0.809 119.503 118.600 0.157 0.000 2.364 217 c HA 1.020 5.592 4.570 0.004 0.000 0.356 217 c C 0.092 174.303 174.090 0.201 0.000 1.201 217 c CA -0.642 55.790 56.329 0.171 0.000 2.227 217 c CB 0.252 42.802 42.510 0.066 0.000 2.387 217 c HN 1.065 nan 8.230 nan 0.000 0.546 218 A N 2.097 125.062 122.820 0.241 0.000 2.605 218 A HA 0.682 5.005 4.320 0.004 0.000 0.294 218 A C -0.497 177.212 177.584 0.208 0.000 1.062 218 A CA -0.539 51.612 52.037 0.190 0.000 0.682 218 A CB 0.585 19.647 19.000 0.103 0.000 1.278 218 A HN 1.188 nan 8.150 nan 0.000 0.410 222 G N 1.109 109.902 108.800 -0.013 0.000 2.143 222 G HA2 -0.282 3.680 3.960 0.004 0.000 0.249 222 G HA3 -0.282 3.680 3.960 0.004 0.000 0.249 222 G C 0.630 175.510 174.900 -0.035 0.000 0.981 222 G CA 0.738 45.868 45.100 0.050 0.000 0.665 222 G HN 0.272 nan 8.290 nan 0.000 0.528 223 D N -1.056 119.253 120.400 -0.152 0.000 2.216 223 D HA 0.190 4.832 4.640 0.004 0.000 0.208 223 D C 0.893 176.892 176.300 -0.501 0.000 0.960 223 D CA 0.979 54.740 54.000 -0.398 0.000 0.861 223 D CB 0.152 40.572 40.800 -0.633 0.000 0.985 223 D HN 0.500 nan 8.370 nan 0.000 0.493 227 Q N -0.640 119.224 119.800 0.108 0.000 2.424 227 Q HA 0.441 4.784 4.340 0.004 0.000 0.204 227 Q C 1.088 177.174 176.000 0.144 0.000 0.933 227 Q CA 0.513 56.384 55.803 0.115 0.000 0.929 227 Q CB 0.620 29.394 28.738 0.061 0.000 1.037 227 Q HN 2.195 nan 8.270 nan 0.000 0.511 228 G N 0.359 109.196 108.800 0.062 0.000 2.777 228 G HA2 -0.143 3.820 3.960 0.004 0.000 0.686 228 G HA3 -0.143 3.820 3.960 0.004 0.000 0.686 228 G C -0.888 173.867 174.900 -0.241 0.000 1.177 228 G CA -0.199 44.713 45.100 -0.313 0.000 0.775 228 G HN 0.159 nan 8.290 nan 0.000 0.613 229 T N 1.298 115.672 114.554 -0.299 0.000 2.937 229 T HA 0.522 4.875 4.350 0.004 0.000 0.297 229 T C -0.199 174.415 174.700 -0.143 0.000 0.991 229 T CA -0.405 61.594 62.100 -0.169 0.000 0.990 229 T CB 0.999 69.797 68.868 -0.118 0.000 0.991 229 T HN 1.559 nan 8.240 nan 0.000 0.440 230 L N 6.960 128.101 121.223 -0.137 0.000 2.361 230 L HA 0.626 4.968 4.340 0.004 0.000 0.278 230 L C -0.886 175.958 176.870 -0.043 0.000 1.113 230 L CA 0.290 55.068 54.840 -0.104 0.000 0.849 230 L CB 0.527 42.498 42.059 -0.147 0.000 1.155 230 L HN 0.431 nan 8.230 nan 0.000 0.452 231 V N 4.630 124.564 119.914 0.033 0.000 2.409 231 V HA 0.470 4.592 4.120 0.004 0.000 0.291 231 V C 0.079 176.200 176.094 0.045 0.000 1.020 231 V CA -0.516 61.789 62.300 0.008 0.000 0.848 231 V CB 1.684 33.463 31.823 -0.074 0.000 0.990 231 V HN 0.858 nan 8.190 nan 0.000 0.430 232 T N 4.462 119.021 114.554 0.009 0.000 2.771 232 T HA 0.532 4.885 4.350 0.004 0.000 0.281 232 T C -0.249 174.459 174.700 0.014 0.000 0.982 232 T CA -0.382 61.729 62.100 0.019 0.000 0.978 232 T CB 1.575 70.445 68.868 0.003 0.000 0.930 232 T HN 0.343 nan 8.240 nan 0.000 0.447 233 V N 3.182 123.114 119.914 0.031 0.000 2.370 233 V HA 0.689 4.812 4.120 0.004 0.000 0.279 233 V C 0.168 176.271 176.094 0.015 0.000 1.029 233 V CA -0.469 61.844 62.300 0.021 0.000 0.870 233 V CB 1.247 33.092 31.823 0.035 0.000 0.984 233 V HN 0.912 nan 8.190 nan 0.000 0.451 234 S N 3.144 118.847 115.700 0.005 0.000 2.546 234 S HA 0.623 5.096 4.470 0.004 0.000 0.272 234 S C 0.952 175.552 174.600 -0.001 0.000 1.140 234 S CA 0.118 58.320 58.200 0.003 0.000 0.920 234 S CB 1.960 65.161 63.200 0.001 0.000 1.083 234 S HN 1.055 nan 8.310 nan 0.000 0.476 235 A N 2.899 125.719 122.820 -0.000 0.000 2.204 235 A HA 0.274 4.597 4.320 0.004 0.000 0.220 235 A C 1.192 178.773 177.584 -0.005 0.000 1.165 235 A CA 1.796 53.832 52.037 -0.003 0.000 0.671 235 A CB -0.914 18.085 19.000 -0.002 0.000 0.792 235 A HN 1.203 nan 8.150 nan 0.000 0.473 236 A N 0.000 122.817 122.820 -0.005 0.000 2.254 236 A HA 0.000 4.323 4.320 0.004 0.000 0.244 236 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 236 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 236 A HN 0.000 nan 8.150 nan 0.000 0.486