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 1u9y_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVVSGSQSQ NLAFKVAKLL NTKLTRVEYK RFPDNEIYVR IVDEINDDEA DATA SEQUENCE VIINTQKNQN DAIVETILLC DALRDEGVKK ITLVAPYLAY ARQDKKFNPG DATA SEQUENCE EAISIRALAK IYSNIVDKLI TINPHETHIK DFFTIPFIYG DAVPKLAEYV DATA SEQUENCE KDKLNDPIVL APDKGALEFA KTASKILNAE YDYLEXXXXX XXXXXIAPKT DATA SEQUENCE LDAKDRDVFI VDDIISTGGT MATAVKLLKE QGAKKIIAAC VHPVLIGDAL DATA SEQUENCE NKLYSAGVEE VVGTDTYLSE VSKVSVAEVI VDLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 I N 0.089 120.658 120.570 -0.002 0.000 2.532 2 I HA 0.697 4.867 4.170 -0.001 0.000 0.292 2 I C -0.471 175.646 176.117 0.000 0.000 1.014 2 I CA -0.930 60.371 61.300 0.001 0.000 1.340 2 I CB 1.189 39.192 38.000 0.006 0.000 1.422 2 I HN 0.423 nan 8.210 nan 0.000 0.528 3 V N 6.540 126.456 119.914 0.003 0.000 2.383 3 V HA 0.259 4.378 4.120 -0.001 0.000 0.275 3 V C 0.215 176.315 176.094 0.011 0.000 1.036 3 V CA -0.528 61.774 62.300 0.003 0.000 0.889 3 V CB 1.351 33.176 31.823 0.003 0.000 0.985 3 V HN 0.577 nan 8.190 nan 0.000 0.459 4 V N 4.567 124.486 119.914 0.008 0.000 2.347 4 V HA 0.309 4.428 4.120 -0.001 0.000 0.280 4 V C 0.425 176.523 176.094 0.007 0.000 1.021 4 V CA -0.308 61.998 62.300 0.010 0.000 0.847 4 V CB 1.637 33.465 31.823 0.008 0.000 0.990 4 V HN 0.905 nan 8.190 nan 0.000 0.444 5 S N 3.707 119.413 115.700 0.010 0.000 2.528 5 S HA 0.482 4.952 4.470 -0.001 0.000 0.277 5 S C 0.669 175.256 174.600 -0.023 0.000 1.297 5 S CA -0.183 58.017 58.200 -0.001 0.000 1.052 5 S CB 1.182 64.386 63.200 0.006 0.000 0.917 5 S HN 0.982 nan 8.310 nan 0.000 0.492 6 G N 1.086 109.861 108.800 -0.042 0.000 2.451 6 G HA2 0.371 4.330 3.960 -0.001 0.000 0.303 6 G HA3 0.371 4.330 3.960 -0.001 0.000 0.303 6 G C 0.962 175.766 174.900 -0.160 0.000 1.166 6 G CA -0.443 44.611 45.100 -0.077 0.000 0.884 6 G HN 0.729 nan 8.290 nan 0.000 0.514 7 S N -0.463 115.044 115.700 -0.322 0.000 2.447 7 S HA -0.135 4.334 4.470 -0.001 0.000 0.233 7 S C 1.594 175.998 174.600 -0.327 0.000 1.006 7 S CA 1.199 59.081 58.200 -0.531 0.000 0.957 7 S CB -0.097 62.251 63.200 -1.420 0.000 0.773 7 S HN 0.655 nan 8.310 nan 0.000 0.507 8 Q N 0.299 119.967 119.800 -0.220 0.000 2.319 8 Q HA 0.300 4.639 4.340 -0.001 0.000 0.202 8 Q C 0.169 176.110 176.000 -0.099 0.000 0.896 8 Q CA 0.177 55.889 55.803 -0.151 0.000 0.942 8 Q CB 0.467 29.131 28.738 -0.123 0.000 1.083 8 Q HN 0.464 nan 8.270 nan 0.000 0.510 9 S N 0.368 116.022 115.700 -0.077 0.000 2.740 9 S HA 0.155 4.625 4.470 -0.001 0.000 0.244 9 S C 0.569 175.158 174.600 -0.018 0.000 1.101 9 S CA -0.273 57.905 58.200 -0.036 0.000 1.123 9 S CB 0.507 63.698 63.200 -0.015 0.000 1.012 9 S HN 0.251 nan 8.310 nan 0.000 0.491 10 Q N 1.766 121.545 119.800 -0.034 0.000 2.124 10 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 10 Q C 2.131 178.156 176.000 0.040 0.000 0.977 10 Q CA 1.130 56.926 55.803 -0.012 0.000 0.850 10 Q CB -0.099 28.611 28.738 -0.046 0.000 0.901 10 Q HN 0.578 nan 8.270 nan 0.000 0.429 11 N N 0.452 119.175 118.700 0.039 0.000 2.207 11 N HA -0.129 4.610 4.740 -0.001 0.000 0.182 11 N C 1.867 177.476 175.510 0.166 0.000 1.020 11 N CA 0.482 53.597 53.050 0.109 0.000 0.858 11 N CB 0.136 38.661 38.487 0.062 0.000 0.991 11 N HN 0.149 nan 8.380 nan 0.000 0.427 12 L N 1.777 123.050 121.223 0.084 0.000 2.046 12 L HA 0.019 4.359 4.340 -0.001 0.000 0.208 12 L C 2.408 179.309 176.870 0.053 0.000 1.077 12 L CA 1.734 56.608 54.840 0.058 0.000 0.747 12 L CB -1.006 41.071 42.059 0.030 0.000 0.896 12 L HN 0.182 nan 8.230 nan 0.000 0.432 13 A N -0.925 121.932 122.820 0.062 0.000 1.933 13 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 13 A C 2.258 179.891 177.584 0.083 0.000 1.175 13 A CA 1.820 53.888 52.037 0.052 0.000 0.628 13 A CB -1.150 17.878 19.000 0.047 0.000 0.814 13 A HN 0.568 nan 8.150 nan 0.000 0.444 14 F N 0.770 120.710 119.950 -0.017 0.000 2.102 14 F HA -0.120 4.406 4.527 -0.001 0.000 0.298 14 F C 2.060 177.853 175.800 -0.011 0.000 1.105 14 F CA 2.128 60.120 58.000 -0.013 0.000 1.239 14 F CB -0.313 38.680 39.000 -0.012 0.000 0.991 14 F HN 0.107 nan 8.300 nan 0.000 0.474 15 K N 0.019 120.287 120.400 -0.219 0.000 2.097 15 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 15 K C 2.066 178.525 176.600 -0.235 0.000 1.049 15 K CA 1.538 57.633 56.287 -0.320 0.000 0.933 15 K CB -0.473 31.978 32.500 -0.082 0.000 0.717 15 K HN 0.232 nan 8.250 nan 0.000 0.442 16 V N 1.163 120.999 119.914 -0.130 0.000 2.307 16 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 16 V C 2.321 178.348 176.094 -0.112 0.000 1.045 16 V CA 1.978 64.220 62.300 -0.096 0.000 1.024 16 V CB -0.574 31.217 31.823 -0.052 0.000 0.651 16 V HN 0.347 nan 8.190 nan 0.000 0.449 17 A N -0.436 122.315 122.820 -0.114 0.000 1.908 17 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 17 A C 2.336 179.835 177.584 -0.141 0.000 1.181 17 A CA 2.275 54.255 52.037 -0.095 0.000 0.627 17 A CB -0.508 18.462 19.000 -0.050 0.000 0.818 17 A HN 0.508 nan 8.150 nan 0.000 0.445 18 K N -0.485 119.758 120.400 -0.261 0.000 2.057 18 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 18 K C 1.887 178.386 176.600 -0.168 0.000 1.049 18 K CA 1.396 57.519 56.287 -0.272 0.000 0.931 18 K CB -0.291 31.920 32.500 -0.483 0.000 0.714 18 K HN 0.507 nan 8.250 nan 0.000 0.440 19 L N 0.661 121.791 121.223 -0.155 0.000 2.093 19 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 19 L C 2.034 178.858 176.870 -0.076 0.000 1.085 19 L CA 0.859 55.638 54.840 -0.102 0.000 0.755 19 L CB -0.181 41.824 42.059 -0.089 0.000 0.904 19 L HN 0.208 nan 8.230 nan 0.000 0.435 20 L N -0.219 120.960 121.223 -0.075 0.000 2.599 20 L HA -0.014 4.325 4.340 -0.001 0.000 0.230 20 L C 0.630 177.471 176.870 -0.048 0.000 1.141 20 L CA -0.051 54.757 54.840 -0.054 0.000 0.877 20 L CB -0.576 41.454 42.059 -0.048 0.000 1.009 20 L HN 0.420 nan 8.230 nan 0.000 0.447 21 N N 0.582 119.247 118.700 -0.059 0.000 2.727 21 N HA -0.173 4.567 4.740 -0.001 0.000 0.249 21 N C -0.490 175.000 175.510 -0.033 0.000 1.048 21 N CA 0.929 53.950 53.050 -0.047 0.000 0.714 21 N CB -0.913 37.553 38.487 -0.036 0.000 0.959 21 N HN 0.177 nan 8.380 nan 0.000 0.544 22 T N 0.589 115.121 114.554 -0.036 0.000 2.885 22 T HA 0.271 4.621 4.350 -0.001 0.000 0.285 22 T C 0.053 174.748 174.700 -0.008 0.000 1.019 22 T CA -0.785 61.304 62.100 -0.019 0.000 1.010 22 T CB 1.634 70.491 68.868 -0.019 0.000 1.022 22 T HN 0.269 nan 8.240 nan 0.000 0.466 23 K N 2.311 122.714 120.400 0.005 0.000 2.379 23 K HA 0.222 4.542 4.320 -0.001 0.000 0.284 23 K C -0.384 176.233 176.600 0.029 0.000 1.044 23 K CA -0.582 55.717 56.287 0.021 0.000 0.974 23 K CB 0.232 32.744 32.500 0.019 0.000 0.962 23 K HN 0.341 nan 8.250 nan 0.000 0.474 24 L N 5.070 126.324 121.223 0.053 0.000 2.369 24 L HA 0.111 4.451 4.340 -0.001 0.000 0.279 24 L C -0.479 176.422 176.870 0.051 0.000 1.108 24 L CA 0.625 55.505 54.840 0.065 0.000 0.852 24 L CB 0.750 42.886 42.059 0.129 0.000 1.169 24 L HN 0.629 nan 8.230 nan 0.000 0.452 25 T N 4.858 119.434 114.554 0.037 0.000 2.902 25 T HA 0.091 4.441 4.350 -0.001 0.000 0.301 25 T C 0.259 174.978 174.700 0.031 0.000 1.012 25 T CA -0.097 62.020 62.100 0.029 0.000 1.151 25 T CB 0.062 68.943 68.868 0.021 0.000 0.946 25 T HN 0.494 nan 8.240 nan 0.000 0.542 26 R N 3.342 123.859 120.500 0.028 0.000 2.296 26 R HA 0.323 4.663 4.340 -0.001 0.000 0.323 26 R C -1.279 175.037 176.300 0.027 0.000 1.067 26 R CA -0.088 56.029 56.100 0.028 0.000 0.946 26 R CB -0.041 30.274 30.300 0.026 0.000 0.991 26 R HN 0.404 nan 8.270 nan 0.000 0.448 27 V N 5.009 124.941 119.914 0.030 0.000 2.378 27 V HA 0.263 4.382 4.120 -0.001 0.000 0.288 27 V C 0.073 176.200 176.094 0.056 0.000 1.016 27 V CA -0.804 61.515 62.300 0.032 0.000 0.840 27 V CB 1.351 33.190 31.823 0.026 0.000 0.994 27 V HN 0.794 nan 8.190 nan 0.000 0.431 28 E N 3.479 123.711 120.200 0.053 0.000 2.316 28 E HA 0.308 4.657 4.350 -0.001 0.000 0.275 28 E C -1.652 175.022 176.600 0.124 0.000 1.029 28 E CA -0.271 56.184 56.400 0.091 0.000 0.871 28 E CB 0.825 30.594 29.700 0.114 0.000 1.022 28 E HN 0.643 nan 8.360 nan 0.000 0.418 29 Y N 4.868 125.181 120.300 0.022 0.000 2.386 29 Y HA 0.354 4.903 4.550 -0.001 0.000 0.334 29 Y C -1.143 174.777 175.900 0.032 0.000 1.002 29 Y CA -0.600 57.508 58.100 0.014 0.000 1.068 29 Y CB 0.902 39.358 38.460 -0.007 0.000 1.203 29 Y HN 0.531 nan 8.280 nan 0.000 0.443 30 K N 4.033 124.018 120.400 -0.691 0.000 2.614 30 K HA 0.665 4.985 4.320 -0.001 0.000 0.293 30 K C -1.731 174.485 176.600 -0.640 0.000 1.045 30 K CA -1.345 54.601 56.287 -0.568 0.000 0.880 30 K CB 1.634 33.958 32.500 -0.293 0.000 1.552 30 K HN 0.490 nan 8.250 nan 0.000 0.404 31 R N 0.769 121.015 120.500 -0.422 0.000 2.599 31 R HA 0.432 4.771 4.340 -0.001 0.000 0.295 31 R C -0.736 175.413 176.300 -0.251 0.000 0.963 31 R CA -0.692 55.238 56.100 -0.284 0.000 0.883 31 R CB 0.844 31.065 30.300 -0.131 0.000 1.171 31 R HN 0.475 nan 8.270 nan 0.000 0.450 32 F N 2.235 122.145 119.950 -0.066 0.000 2.390 32 F HA 0.188 4.714 4.527 -0.000 0.000 0.307 32 F C -0.745 175.027 175.800 -0.048 0.000 1.227 32 F CA -1.469 56.492 58.000 -0.065 0.000 1.179 32 F CB 0.135 39.109 39.000 -0.045 0.000 1.280 32 F HN 0.362 nan 8.300 nan 0.000 0.548 33 P HA -0.164 nan 4.420 nan 0.000 0.218 33 P C 0.964 178.312 177.300 0.080 0.000 1.148 33 P CA 1.413 64.563 63.100 0.084 0.000 0.822 33 P CB 0.119 31.856 31.700 0.062 0.000 0.784 34 D N -1.444 119.020 120.400 0.106 0.000 2.133 34 D HA -0.185 4.454 4.640 -0.001 0.000 0.195 34 D C 1.049 177.395 176.300 0.078 0.000 0.997 34 D CA 1.508 55.552 54.000 0.073 0.000 0.840 34 D CB -0.466 40.374 40.800 0.067 0.000 0.947 34 D HN 0.120 nan 8.370 nan 0.000 0.452 35 N N -0.737 118.028 118.700 0.109 0.000 3.059 35 N HA -0.161 4.578 4.740 -0.001 0.000 0.219 35 N C -0.961 174.614 175.510 0.108 0.000 0.949 35 N CA 0.390 53.489 53.050 0.082 0.000 1.007 35 N CB -1.127 37.395 38.487 0.059 0.000 1.059 35 N HN 0.158 nan 8.380 nan 0.000 0.546 36 E N 0.707 121.017 120.200 0.183 0.000 2.383 36 E HA 0.253 4.602 4.350 -0.001 0.000 0.264 36 E C 0.349 177.090 176.600 0.235 0.000 1.050 36 E CA -0.277 56.255 56.400 0.220 0.000 0.896 36 E CB 0.911 30.763 29.700 0.253 0.000 0.982 36 E HN 0.259 nan 8.360 nan 0.000 0.424 37 I N 2.614 123.285 120.570 0.168 0.000 2.575 37 I HA 0.023 4.193 4.170 -0.001 0.000 0.285 37 I C -0.441 175.749 176.117 0.123 0.000 1.085 37 I CA 0.018 61.360 61.300 0.070 0.000 1.403 37 I CB 0.261 38.337 38.000 0.126 0.000 1.409 37 I HN 0.453 nan 8.210 nan 0.000 0.557 38 Y N 7.133 127.289 120.300 -0.241 0.000 2.338 38 Y HA 0.593 5.143 4.550 -0.001 0.000 0.333 38 Y C -0.767 175.040 175.900 -0.155 0.000 0.968 38 Y CA -0.872 57.095 58.100 -0.221 0.000 1.123 38 Y CB 1.247 39.326 38.460 -0.636 0.000 1.165 38 Y HN 0.298 nan 8.280 nan 0.000 0.452 39 V N 3.984 123.530 119.914 -0.613 0.000 2.960 39 V HA 0.790 4.910 4.120 -0.001 0.000 0.315 39 V C -1.019 174.692 176.094 -0.638 0.000 1.087 39 V CA -1.168 60.880 62.300 -0.419 0.000 0.982 39 V CB 2.058 33.815 31.823 -0.110 0.000 1.039 39 V HN 0.870 nan 8.190 nan 0.000 0.437 40 R N 2.757 123.065 120.500 -0.319 0.000 2.725 40 R HA 0.428 4.767 4.340 -0.001 0.000 0.276 40 R C -1.761 174.502 176.300 -0.061 0.000 1.189 40 R CA -0.694 55.282 56.100 -0.207 0.000 1.083 40 R CB 1.419 31.612 30.300 -0.178 0.000 1.262 40 R HN 0.794 nan 8.270 nan 0.000 0.415 41 I N 6.225 126.772 120.570 -0.038 0.000 2.389 41 I HA 0.007 4.177 4.170 -0.001 0.000 0.295 41 I C 1.535 177.657 176.117 0.007 0.000 1.117 41 I CA 0.189 61.485 61.300 -0.007 0.000 1.317 41 I CB 0.624 38.622 38.000 -0.003 0.000 1.431 41 I HN 0.535 nan 8.210 nan 0.000 0.521 42 V N 5.207 125.131 119.914 0.017 0.000 2.255 42 V HA -0.142 3.978 4.120 -0.001 0.000 0.243 42 V C 0.910 177.017 176.094 0.023 0.000 1.038 42 V CA 1.254 63.570 62.300 0.026 0.000 1.008 42 V CB -0.403 31.439 31.823 0.032 0.000 0.645 42 V HN 0.641 nan 8.190 nan 0.000 0.449 43 D N 0.884 121.297 120.400 0.021 0.000 2.400 43 D HA 0.090 4.730 4.640 -0.001 0.000 0.238 43 D C 0.306 176.615 176.300 0.016 0.000 1.157 43 D CA 0.268 54.279 54.000 0.019 0.000 0.889 43 D CB 0.325 41.136 40.800 0.019 0.000 1.199 43 D HN 0.447 nan 8.370 nan 0.000 0.436 44 E N 0.657 120.866 120.200 0.015 0.000 2.338 44 E HA 0.259 4.608 4.350 -0.001 0.000 0.272 44 E C -0.104 176.503 176.600 0.012 0.000 1.029 44 E CA -0.191 56.217 56.400 0.014 0.000 0.872 44 E CB 1.180 30.888 29.700 0.013 0.000 1.015 44 E HN 0.291 nan 8.360 nan 0.000 0.417 45 I N 3.933 124.510 120.570 0.011 0.000 2.328 45 I HA 0.079 4.249 4.170 -0.001 0.000 0.287 45 I C 0.853 176.976 176.117 0.009 0.000 1.012 45 I CA -0.355 60.951 61.300 0.010 0.000 1.195 45 I CB 0.690 38.695 38.000 0.010 0.000 1.350 45 I HN 0.467 nan 8.210 nan 0.000 0.464 46 N N 3.473 122.178 118.700 0.008 0.000 2.414 46 N HA -0.014 4.725 4.740 -0.001 0.000 0.189 46 N C 0.537 176.051 175.510 0.007 0.000 1.039 46 N CA 0.229 53.284 53.050 0.008 0.000 0.889 46 N CB -0.030 38.462 38.487 0.007 0.000 1.085 46 N HN 0.548 nan 8.380 nan 0.000 0.442 47 D N 2.034 122.438 120.400 0.006 0.000 2.474 47 D HA -0.089 4.551 4.640 -0.001 0.000 0.232 47 D C -0.136 176.167 176.300 0.006 0.000 1.177 47 D CA 0.472 54.475 54.000 0.005 0.000 0.876 47 D CB 0.576 41.378 40.800 0.003 0.000 1.208 47 D HN 0.267 nan 8.370 nan 0.000 0.464 48 D N 0.867 121.270 120.400 0.005 0.000 2.538 48 D HA 0.123 4.763 4.640 -0.001 0.000 0.231 48 D C -0.406 175.898 176.300 0.007 0.000 1.229 48 D CA -0.224 53.780 54.000 0.007 0.000 0.828 48 D CB -0.108 40.696 40.800 0.008 0.000 1.035 48 D HN 0.303 nan 8.370 nan 0.000 0.495 49 E N 0.187 120.390 120.200 0.005 0.000 2.265 49 E HA 0.638 4.988 4.350 -0.001 0.000 0.262 49 E C -1.333 175.268 176.600 0.001 0.000 0.889 49 E CA -0.746 55.655 56.400 0.003 0.000 0.789 49 E CB 2.093 31.793 29.700 -0.000 0.000 1.221 49 E HN 0.256 nan 8.360 nan 0.000 0.414 50 A N 2.382 125.204 122.820 0.003 0.000 2.384 50 A HA 0.769 5.089 4.320 -0.001 0.000 0.312 50 A C -0.921 176.662 177.584 -0.002 0.000 1.113 50 A CA -0.605 51.433 52.037 0.002 0.000 0.779 50 A CB 1.539 20.543 19.000 0.006 0.000 1.307 50 A HN 0.338 nan 8.150 nan 0.000 0.436 51 V N 2.376 122.287 119.914 -0.005 0.000 2.409 51 V HA 0.315 4.435 4.120 -0.001 0.000 0.290 51 V C -0.502 175.587 176.094 -0.008 0.000 1.017 51 V CA -0.087 62.206 62.300 -0.012 0.000 0.841 51 V CB 1.130 32.941 31.823 -0.020 0.000 1.003 51 V HN 0.715 nan 8.190 nan 0.000 0.426 52 I N 5.905 126.471 120.570 -0.007 0.000 2.371 52 I HA 0.403 4.573 4.170 -0.001 0.000 0.290 52 I C -0.300 175.810 176.117 -0.012 0.000 1.028 52 I CA -0.083 61.215 61.300 -0.003 0.000 1.345 52 I CB 1.086 39.091 38.000 0.008 0.000 1.407 52 I HN 0.440 nan 8.210 nan 0.000 0.501 53 I N 6.444 127.007 120.570 -0.010 0.000 2.405 53 I HA 0.273 4.442 4.170 -0.001 0.000 0.280 53 I C -0.584 175.526 176.117 -0.012 0.000 1.027 53 I CA -0.263 61.029 61.300 -0.013 0.000 1.161 53 I CB 0.931 38.926 38.000 -0.009 0.000 1.300 53 I HN 0.535 nan 8.210 nan 0.000 0.463 54 N N 3.795 122.490 118.700 -0.009 0.000 2.571 54 N HA 0.188 4.927 4.740 -0.001 0.000 0.286 54 N C -0.573 174.945 175.510 0.013 0.000 1.138 54 N CA -0.166 52.879 53.050 -0.009 0.000 0.859 54 N CB 1.592 40.076 38.487 -0.006 0.000 1.414 54 N HN 0.398 nan 8.380 nan 0.000 0.529 55 T N 1.021 115.585 114.554 0.018 0.000 2.766 55 T HA 0.172 4.521 4.350 -0.001 0.000 0.295 55 T C 0.164 174.912 174.700 0.080 0.000 1.024 55 T CA 0.139 62.278 62.100 0.066 0.000 1.018 55 T CB 0.389 69.303 68.868 0.078 0.000 1.002 55 T HN 0.455 nan 8.240 nan 0.000 0.532 56 Q N 1.942 121.851 119.800 0.182 0.000 2.490 56 Q HA 0.221 4.561 4.340 -0.001 0.000 0.397 56 Q C 1.162 177.291 176.000 0.215 0.000 0.937 56 Q CA -0.377 55.545 55.803 0.197 0.000 1.108 56 Q CB 0.582 29.454 28.738 0.222 0.000 1.336 56 Q HN 0.652 nan 8.270 nan 0.000 0.410 57 K N 1.168 121.546 120.400 -0.036 0.000 2.026 57 K HA -0.073 4.246 4.320 -0.001 0.000 0.208 57 K C 0.228 176.767 176.600 -0.102 0.000 1.048 57 K CA 1.018 57.111 56.287 -0.322 0.000 0.929 57 K CB 0.319 32.322 32.500 -0.827 0.000 0.713 57 K HN 0.196 nan 8.250 nan 0.000 0.439 58 N N 2.207 120.868 118.700 -0.064 0.000 2.767 58 N HA 0.020 4.760 4.740 -0.001 0.000 0.238 58 N C 0.073 175.626 175.510 0.071 0.000 1.083 58 N CA 0.016 53.067 53.050 0.002 0.000 0.964 58 N CB 1.561 40.044 38.487 -0.006 0.000 1.252 58 N HN 0.220 nan 8.380 nan 0.000 0.512 59 Q N 1.253 121.119 119.800 0.110 0.000 1.978 59 Q HA -0.191 4.149 4.340 -0.001 0.000 0.211 59 Q C 1.186 177.329 176.000 0.237 0.000 1.013 59 Q CA 1.752 57.668 55.803 0.189 0.000 0.869 59 Q CB -0.161 28.663 28.738 0.143 0.000 0.953 59 Q HN 0.439 nan 8.270 nan 0.000 0.415 60 N N 0.410 119.248 118.700 0.230 0.000 2.289 60 N HA -0.127 4.612 4.740 -0.001 0.000 0.184 60 N C 1.014 176.601 175.510 0.129 0.000 1.016 60 N CA 1.288 54.445 53.050 0.178 0.000 0.872 60 N CB -0.293 38.281 38.487 0.146 0.000 0.973 60 N HN 0.277 nan 8.380 nan 0.000 0.433 61 D N 0.805 121.276 120.400 0.119 0.000 2.117 61 D HA 0.012 4.652 4.640 -0.001 0.000 0.198 61 D C 1.860 178.227 176.300 0.111 0.000 0.982 61 D CA 1.004 55.072 54.000 0.112 0.000 0.828 61 D CB -0.288 40.574 40.800 0.104 0.000 0.967 61 D HN 0.218 nan 8.370 nan 0.000 0.464 62 A N 0.615 123.499 122.820 0.107 0.000 1.933 62 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 62 A C 2.343 180.008 177.584 0.136 0.000 1.175 62 A CA 0.866 52.965 52.037 0.104 0.000 0.628 62 A CB -0.655 18.412 19.000 0.111 0.000 0.814 62 A HN 0.193 nan 8.150 nan 0.000 0.444 63 I N -0.599 120.064 120.570 0.155 0.000 2.163 63 I HA -0.200 3.970 4.170 -0.001 0.000 0.240 63 I C 2.330 178.509 176.117 0.104 0.000 1.081 63 I CA 1.196 62.586 61.300 0.149 0.000 1.353 63 I CB -0.386 37.677 38.000 0.105 0.000 1.054 63 I HN 0.146 nan 8.210 nan 0.000 0.407 64 V N 0.728 120.695 119.914 0.088 0.000 2.358 64 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 64 V C 2.490 178.639 176.094 0.092 0.000 1.047 64 V CA 2.025 64.371 62.300 0.076 0.000 1.035 64 V CB -0.674 31.194 31.823 0.076 0.000 0.658 64 V HN 0.494 nan 8.190 nan 0.000 0.452 65 E N 0.107 120.374 120.200 0.111 0.000 2.110 65 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 65 E C 2.160 178.815 176.600 0.092 0.000 0.988 65 E CA 1.885 58.356 56.400 0.118 0.000 0.804 65 E CB -0.098 29.680 29.700 0.130 0.000 0.745 65 E HN 0.618 nan 8.360 nan 0.000 0.458 66 T N 1.147 115.761 114.554 0.099 0.000 2.777 66 T HA -0.099 4.251 4.350 -0.001 0.000 0.266 66 T C 1.900 176.658 174.700 0.098 0.000 1.040 66 T CA 1.256 63.418 62.100 0.104 0.000 1.141 66 T CB -0.171 68.790 68.868 0.156 0.000 0.868 66 T HN 0.187 nan 8.240 nan 0.000 0.444 67 I N 0.893 121.518 120.570 0.092 0.000 2.163 67 I HA -0.167 4.002 4.170 -0.001 0.000 0.243 67 I C 2.249 178.398 176.117 0.053 0.000 1.085 67 I CA 1.300 62.640 61.300 0.067 0.000 1.347 67 I CB -0.422 37.604 38.000 0.043 0.000 1.044 67 I HN 0.208 nan 8.210 nan 0.000 0.408 68 L N -0.043 121.211 121.223 0.052 0.000 2.056 68 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 68 L C 2.530 179.414 176.870 0.024 0.000 1.078 68 L CA 1.236 56.099 54.840 0.037 0.000 0.749 68 L CB -0.560 41.524 42.059 0.041 0.000 0.901 68 L HN 0.270 nan 8.230 nan 0.000 0.433 69 L N -0.995 120.247 121.223 0.032 0.000 2.083 69 L HA -0.240 4.100 4.340 -0.001 0.000 0.209 69 L C 2.739 179.624 176.870 0.025 0.000 1.083 69 L CA 1.035 55.888 54.840 0.022 0.000 0.752 69 L CB -0.548 41.529 42.059 0.030 0.000 0.899 69 L HN 0.400 nan 8.230 nan 0.000 0.433 70 C N -0.339 118.985 119.300 0.040 0.000 2.429 70 C HA -0.193 4.267 4.460 -0.001 0.000 0.277 70 C C 2.513 177.522 174.990 0.032 0.000 1.262 70 C CA 1.058 60.101 59.018 0.042 0.000 1.733 70 C CB -0.748 27.029 27.740 0.061 0.000 2.010 70 C HN 0.607 nan 8.230 nan 0.000 0.483 71 D N 0.732 121.149 120.400 0.029 0.000 2.117 71 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 71 D C 2.136 178.445 176.300 0.015 0.000 0.987 71 D CA 1.579 55.593 54.000 0.022 0.000 0.829 71 D CB -0.095 40.718 40.800 0.021 0.000 0.961 71 D HN 0.397 nan 8.370 nan 0.000 0.460 72 A N -0.088 122.737 122.820 0.008 0.000 1.933 72 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 72 A C 2.331 179.918 177.584 0.005 0.000 1.175 72 A CA 1.006 53.042 52.037 -0.001 0.000 0.628 72 A CB -0.752 18.236 19.000 -0.020 0.000 0.814 72 A HN 0.367 nan 8.150 nan 0.000 0.444 73 L N -1.186 120.043 121.223 0.010 0.000 2.044 73 L HA -0.138 4.202 4.340 -0.001 0.000 0.205 73 L C 2.858 179.737 176.870 0.015 0.000 1.075 73 L CA 0.881 55.729 54.840 0.012 0.000 0.747 73 L CB -0.454 41.615 42.059 0.016 0.000 0.903 73 L HN 0.240 nan 8.230 nan 0.000 0.435 74 R N 0.105 120.616 120.500 0.018 0.000 2.083 74 R HA -0.199 4.140 4.340 -0.001 0.000 0.237 74 R C 1.535 177.845 176.300 0.016 0.000 1.137 74 R CA 1.487 57.598 56.100 0.019 0.000 0.951 74 R CB -1.042 29.271 30.300 0.022 0.000 0.851 74 R HN 0.295 nan 8.270 nan 0.000 0.434 75 D N 0.589 120.998 120.400 0.015 0.000 2.390 75 D HA -0.098 4.542 4.640 -0.001 0.000 0.235 75 D C 0.678 176.986 176.300 0.013 0.000 1.040 75 D CA 0.559 54.567 54.000 0.014 0.000 0.923 75 D CB 0.103 40.911 40.800 0.014 0.000 0.886 75 D HN 0.290 nan 8.370 nan 0.000 0.532 76 E N -1.789 118.418 120.200 0.013 0.000 2.810 76 E HA 0.256 4.606 4.350 -0.001 0.000 0.214 76 E C 0.920 177.527 176.600 0.012 0.000 0.980 76 E CA 0.338 56.746 56.400 0.012 0.000 1.159 76 E CB 0.407 30.113 29.700 0.011 0.000 1.047 76 E HN 0.226 nan 8.360 nan 0.000 0.484 77 G N 0.544 109.352 108.800 0.012 0.000 2.254 77 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.225 77 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.225 77 G C 0.377 175.284 174.900 0.012 0.000 1.003 77 G CA 0.093 45.200 45.100 0.012 0.000 0.622 77 G HN 0.161 nan 8.290 nan 0.000 0.507 78 V N 1.694 121.616 119.914 0.013 0.000 2.506 78 V HA 0.165 4.285 4.120 -0.001 0.000 0.296 78 V C 1.663 177.766 176.094 0.015 0.000 1.004 78 V CA 1.579 63.887 62.300 0.013 0.000 1.150 78 V CB 1.083 32.914 31.823 0.014 0.000 0.911 78 V HN 0.406 nan 8.190 nan 0.000 0.476 79 K N 2.922 123.331 120.400 0.014 0.000 2.166 79 K HA 0.112 4.432 4.320 -0.001 0.000 0.201 79 K C 0.821 177.431 176.600 0.018 0.000 1.052 79 K CA 0.845 57.141 56.287 0.015 0.000 0.969 79 K CB 0.158 32.666 32.500 0.013 0.000 0.761 79 K HN 0.595 nan 8.250 nan 0.000 0.459 80 K N 0.884 121.293 120.400 0.015 0.000 2.426 80 K HA 0.386 4.706 4.320 -0.001 0.000 0.254 80 K C -1.347 175.262 176.600 0.015 0.000 0.936 80 K CA -0.320 55.977 56.287 0.016 0.000 0.801 80 K CB 0.980 33.487 32.500 0.011 0.000 1.139 80 K HN -0.098 nan 8.250 nan 0.000 0.424 81 I N 3.286 123.869 120.570 0.022 0.000 2.418 81 I HA 0.209 4.378 4.170 -0.001 0.000 0.287 81 I C -0.527 175.599 176.117 0.016 0.000 1.008 81 I CA -0.716 60.596 61.300 0.020 0.000 1.104 81 I CB 2.260 40.279 38.000 0.032 0.000 1.264 81 I HN 0.518 nan 8.210 nan 0.000 0.438 82 T N 6.942 121.496 114.554 0.000 0.000 2.771 82 T HA 0.444 4.794 4.350 -0.001 0.000 0.281 82 T C -0.557 174.127 174.700 -0.026 0.000 0.982 82 T CA -0.361 61.729 62.100 -0.018 0.000 0.978 82 T CB 1.394 70.243 68.868 -0.032 0.000 0.930 82 T HN 0.235 nan 8.240 nan 0.000 0.447 83 L N 5.506 126.703 121.223 -0.043 0.000 2.272 83 L HA 0.633 4.972 4.340 -0.001 0.000 0.289 83 L C -0.908 175.900 176.870 -0.103 0.000 1.032 83 L CA -0.391 54.413 54.840 -0.060 0.000 0.810 83 L CB 0.979 42.999 42.059 -0.065 0.000 1.205 83 L HN 0.403 nan 8.230 nan 0.000 0.422 84 V N 5.734 125.600 119.914 -0.079 0.000 2.311 84 V HA 0.670 4.789 4.120 -0.001 0.000 0.275 84 V C 0.361 176.415 176.094 -0.067 0.000 1.022 84 V CA -0.252 61.995 62.300 -0.087 0.000 0.830 84 V CB 0.976 32.763 31.823 -0.061 0.000 1.012 84 V HN 0.930 nan 8.190 nan 0.000 0.452 85 A N 6.966 129.732 122.820 -0.090 0.000 2.654 85 A HA 0.663 4.983 4.320 -0.001 0.000 0.345 85 A C -1.601 175.972 177.584 -0.018 0.000 1.368 85 A CA -1.443 50.565 52.037 -0.049 0.000 0.895 85 A CB 0.674 19.625 19.000 -0.082 0.000 1.143 85 A HN 0.605 nan 8.150 nan 0.000 0.490 86 P HA -0.224 nan 4.420 nan 0.000 0.216 86 P C 0.116 177.518 177.300 0.171 0.000 1.167 86 P CA 1.597 64.758 63.100 0.101 0.000 0.914 86 P CB -0.021 31.750 31.700 0.118 0.000 0.793 87 Y N -0.214 120.102 120.300 0.027 0.000 2.342 87 Y HA 0.511 5.060 4.550 -0.001 0.000 0.338 87 Y C -0.714 175.156 175.900 -0.049 0.000 0.965 87 Y CA -1.537 56.505 58.100 -0.096 0.000 1.159 87 Y CB 0.459 38.904 38.460 -0.025 0.000 1.157 87 Y HN -0.251 nan 8.280 nan 0.000 0.486 88 L N 6.774 127.645 121.223 -0.587 0.000 2.272 88 L HA 0.791 5.130 4.340 -0.001 0.000 0.289 88 L C -0.295 176.253 176.870 -0.536 0.000 1.032 88 L CA -0.242 54.393 54.840 -0.342 0.000 0.810 88 L CB 0.582 42.572 42.059 -0.115 0.000 1.205 88 L HN 0.788 nan 8.230 nan 0.000 0.422 89 A N 3.573 126.272 122.820 -0.201 0.000 2.272 89 A HA 0.445 4.765 4.320 -0.001 0.000 0.275 89 A C -0.077 177.561 177.584 0.091 0.000 1.096 89 A CA -0.101 51.872 52.037 -0.107 0.000 0.822 89 A CB -0.169 18.869 19.000 0.064 0.000 1.088 89 A HN 0.857 nan 8.150 nan 0.000 0.495 90 Y N -2.202 118.106 120.300 0.014 0.000 4.324 90 Y HA -0.285 4.264 4.550 -0.001 0.000 0.224 90 Y C 1.346 177.259 175.900 0.021 0.000 1.113 90 Y CA 1.063 59.173 58.100 0.017 0.000 1.887 90 Y CB -1.778 36.698 38.460 0.026 0.000 1.602 90 Y HN 0.873 nan 8.280 nan 0.000 0.654 91 A N -0.772 122.109 122.820 0.102 0.000 2.535 91 A HA 0.315 4.634 4.320 -0.001 0.000 0.273 91 A C 1.845 179.484 177.584 0.092 0.000 1.267 91 A CA 0.275 52.385 52.037 0.122 0.000 0.940 91 A CB -0.091 18.995 19.000 0.144 0.000 1.101 91 A HN 0.427 nan 8.150 nan 0.000 0.521 92 R N 0.001 120.520 120.500 0.033 0.000 2.092 92 R HA -0.024 4.315 4.340 -0.001 0.000 0.231 92 R C 0.325 176.675 176.300 0.082 0.000 1.119 92 R CA 1.216 57.316 56.100 -0.000 0.000 0.970 92 R CB -0.005 30.223 30.300 -0.120 0.000 0.864 92 R HN 0.630 nan 8.270 nan 0.000 0.440 93 Q N -0.637 119.228 119.800 0.108 0.000 2.257 93 Q HA 0.095 4.434 4.340 -0.001 0.000 0.262 93 Q C -0.518 175.636 176.000 0.257 0.000 0.997 93 Q CA -0.610 55.321 55.803 0.213 0.000 0.873 93 Q CB 1.943 30.802 28.738 0.201 0.000 1.312 93 Q HN -0.017 nan 8.270 nan 0.000 0.450 94 D N 0.215 120.803 120.400 0.315 0.000 2.301 94 D HA 0.010 4.649 4.640 -0.001 0.000 0.206 94 D C -0.156 176.329 176.300 0.308 0.000 0.979 94 D CA 0.954 55.144 54.000 0.317 0.000 0.874 94 D CB 0.698 41.646 40.800 0.246 0.000 0.968 94 D HN 0.496 nan 8.370 nan 0.000 0.510 95 K N -1.278 119.279 120.400 0.261 0.000 2.395 95 K HA 0.362 4.681 4.320 -0.001 0.000 0.272 95 K C -0.773 175.970 176.600 0.238 0.000 0.984 95 K CA -0.885 55.511 56.287 0.181 0.000 0.816 95 K CB 1.052 33.592 32.500 0.067 0.000 1.504 95 K HN -0.322 nan 8.250 nan 0.000 0.375 96 K N 0.239 120.724 120.400 0.143 0.000 2.218 96 K HA 0.303 4.623 4.320 -0.001 0.000 0.276 96 K C -0.475 176.241 176.600 0.193 0.000 1.022 96 K CA -0.350 56.062 56.287 0.209 0.000 0.946 96 K CB 0.417 32.978 32.500 0.102 0.000 1.000 96 K HN 0.352 nan 8.250 nan 0.000 0.468 97 F N 0.674 120.636 119.950 0.019 0.000 2.661 97 F HA 0.257 4.783 4.527 -0.001 0.000 0.306 97 F C -0.022 175.786 175.800 0.013 0.000 1.094 97 F CA -0.388 57.623 58.000 0.018 0.000 1.254 97 F CB 0.423 39.434 39.000 0.018 0.000 1.040 97 F HN 0.422 nan 8.300 nan 0.000 0.562 98 N N 0.101 118.908 118.700 0.178 0.000 2.815 98 N HA 0.169 4.909 4.740 -0.001 0.000 0.253 98 N C -3.066 172.484 175.510 0.067 0.000 1.202 98 N CA -0.957 52.153 53.050 0.100 0.000 0.925 98 N CB 2.694 41.236 38.487 0.091 0.000 1.622 98 N HN -0.303 nan 8.380 nan 0.000 0.497 99 P HA 0.136 nan 4.420 nan 0.000 0.272 99 P C 0.716 178.032 177.300 0.026 0.000 1.223 99 P CA 0.696 63.814 63.100 0.029 0.000 0.784 99 P CB 0.634 32.346 31.700 0.020 0.000 0.923 100 G N 0.840 109.652 108.800 0.019 0.000 2.199 100 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.254 100 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.254 100 G C 0.142 175.051 174.900 0.014 0.000 0.982 100 G CA 0.022 45.130 45.100 0.013 0.000 0.632 100 G HN 0.606 nan 8.290 nan 0.000 0.529 101 E N 0.175 120.391 120.200 0.026 0.000 2.351 101 E HA 0.664 5.014 4.350 -0.001 0.000 0.255 101 E C 0.547 177.154 176.600 0.012 0.000 1.188 101 E CA -0.045 56.372 56.400 0.028 0.000 0.940 101 E CB 1.127 30.862 29.700 0.060 0.000 1.094 101 E HN 0.654 nan 8.360 nan 0.000 0.474 102 A N 0.796 123.617 122.820 0.002 0.000 2.346 102 A HA 0.604 4.923 4.320 -0.001 0.000 0.313 102 A C -0.643 176.925 177.584 -0.027 0.000 1.140 102 A CA -0.688 51.332 52.037 -0.028 0.000 0.826 102 A CB 0.774 19.742 19.000 -0.052 0.000 1.332 102 A HN 0.510 nan 8.150 nan 0.000 0.457 103 I N 2.245 122.765 120.570 -0.084 0.000 2.412 103 I HA 0.097 4.267 4.170 -0.001 0.000 0.279 103 I C 1.511 177.511 176.117 -0.194 0.000 1.063 103 I CA -0.092 61.133 61.300 -0.124 0.000 1.193 103 I CB 1.220 39.094 38.000 -0.209 0.000 1.370 103 I HN 0.873 nan 8.210 nan 0.000 0.479 104 S N 5.010 120.647 115.700 -0.104 0.000 2.380 104 S HA -0.251 4.219 4.470 -0.001 0.000 0.229 104 S C 1.820 176.331 174.600 -0.148 0.000 1.043 104 S CA 1.166 59.299 58.200 -0.112 0.000 1.038 104 S CB -0.259 62.964 63.200 0.038 0.000 0.872 104 S HN 0.633 nan 8.310 nan 0.000 0.456 105 I N 2.305 122.804 120.570 -0.118 0.000 2.493 105 I HA 0.007 4.176 4.170 -0.001 0.000 0.254 105 I C 2.595 178.492 176.117 -0.367 0.000 1.160 105 I CA 0.919 62.157 61.300 -0.102 0.000 1.445 105 I CB -0.556 37.468 38.000 0.041 0.000 1.086 105 I HN 0.334 nan 8.210 nan 0.000 0.433 106 R N 0.539 120.634 120.500 -0.675 0.000 2.066 106 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 106 R C 2.249 178.279 176.300 -0.450 0.000 1.131 106 R CA 1.534 57.106 56.100 -0.880 0.000 0.955 106 R CB -0.445 29.239 30.300 -1.026 0.000 0.851 106 R HN 0.384 nan 8.270 nan 0.000 0.432 107 A N 0.988 123.600 122.820 -0.347 0.000 1.933 107 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 107 A C 2.178 179.587 177.584 -0.292 0.000 1.175 107 A CA 1.183 53.060 52.037 -0.267 0.000 0.628 107 A CB -0.422 18.439 19.000 -0.232 0.000 0.814 107 A HN 0.365 nan 8.150 nan 0.000 0.444 108 L N -1.057 119.976 121.223 -0.318 0.000 2.179 108 L HA -0.055 4.284 4.340 -0.001 0.000 0.208 108 L C 3.008 179.602 176.870 -0.460 0.000 1.096 108 L CA 0.714 55.304 54.840 -0.416 0.000 0.779 108 L CB -0.483 41.387 42.059 -0.315 0.000 0.922 108 L HN 0.403 nan 8.230 nan 0.000 0.443 109 A N 0.447 123.027 122.820 -0.400 0.000 1.940 109 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 109 A C 2.321 179.694 177.584 -0.352 0.000 1.176 109 A CA 1.708 53.328 52.037 -0.695 0.000 0.631 109 A CB -0.330 17.890 19.000 -1.300 0.000 0.814 109 A HN 0.309 nan 8.150 nan 0.000 0.446 110 K N -0.513 119.723 120.400 -0.274 0.000 2.057 110 K HA -0.060 4.259 4.320 -0.001 0.000 0.207 110 K C 1.752 178.285 176.600 -0.112 0.000 1.049 110 K CA 1.602 57.799 56.287 -0.151 0.000 0.931 110 K CB -0.326 32.090 32.500 -0.139 0.000 0.714 110 K HN 0.565 nan 8.250 nan 0.000 0.440 111 I N -0.282 120.172 120.570 -0.193 0.000 2.286 111 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 111 I C 1.890 177.974 176.117 -0.054 0.000 1.104 111 I CA 1.310 62.508 61.300 -0.170 0.000 1.397 111 I CB -0.315 37.510 38.000 -0.292 0.000 1.072 111 I HN 0.181 nan 8.210 nan 0.000 0.417 112 Y N 0.728 121.061 120.300 0.054 0.000 2.181 112 Y HA -0.249 4.301 4.550 -0.001 0.000 0.288 112 Y C 2.891 178.889 175.900 0.164 0.000 1.146 112 Y CA 1.077 59.270 58.100 0.154 0.000 1.164 112 Y CB -0.323 38.337 38.460 0.332 0.000 0.982 112 Y HN 0.092 nan 8.280 nan 0.000 0.515 113 S N -0.197 115.684 115.700 0.303 0.000 2.442 113 S HA -0.206 4.264 4.470 -0.001 0.000 0.236 113 S C 1.565 176.252 174.600 0.146 0.000 1.007 113 S CA 1.436 59.774 58.200 0.230 0.000 0.965 113 S CB -0.460 62.837 63.200 0.161 0.000 0.773 113 S HN 0.570 nan 8.310 nan 0.000 0.504 114 N N 0.950 119.716 118.700 0.110 0.000 2.402 114 N HA 0.081 4.820 4.740 -0.001 0.000 0.174 114 N C 1.720 177.279 175.510 0.081 0.000 1.027 114 N CA 0.644 53.737 53.050 0.073 0.000 0.891 114 N CB 0.071 38.578 38.487 0.034 0.000 1.016 114 N HN 0.533 nan 8.380 nan 0.000 0.439 115 I N -0.978 119.658 120.570 0.110 0.000 3.645 115 I HA 0.220 4.390 4.170 -0.001 0.000 0.300 115 I C 0.125 176.311 176.117 0.115 0.000 1.260 115 I CA -0.297 61.065 61.300 0.104 0.000 1.365 115 I CB 0.323 38.386 38.000 0.106 0.000 1.077 115 I HN -0.132 nan 8.210 nan 0.000 0.439 116 V N -2.012 117.990 119.914 0.146 0.000 3.001 116 V HA 0.520 4.640 4.120 -0.001 0.000 0.314 116 V C -0.257 175.903 176.094 0.110 0.000 1.099 116 V CA -0.604 61.766 62.300 0.117 0.000 0.989 116 V CB 2.003 33.895 31.823 0.114 0.000 1.040 116 V HN 0.036 nan 8.190 nan 0.000 0.434 117 D N 0.638 121.083 120.400 0.075 0.000 2.354 117 D HA 0.180 4.820 4.640 -0.001 0.000 0.209 117 D C 0.333 176.669 176.300 0.060 0.000 1.015 117 D CA 0.750 54.790 54.000 0.067 0.000 0.867 117 D CB 0.918 41.744 40.800 0.044 0.000 0.933 117 D HN 0.665 nan 8.370 nan 0.000 0.520 118 K N 0.496 120.921 120.400 0.041 0.000 2.557 118 K HA 0.351 4.670 4.320 -0.001 0.000 0.261 118 K C -2.231 174.342 176.600 -0.045 0.000 0.932 118 K CA -0.715 55.573 56.287 0.002 0.000 0.829 118 K CB 2.093 34.578 32.500 -0.024 0.000 1.358 118 K HN -0.123 nan 8.250 nan 0.000 0.430 119 L N 5.457 126.611 121.223 -0.115 0.000 2.381 119 L HA 0.607 4.946 4.340 -0.001 0.000 0.274 119 L C -1.615 175.011 176.870 -0.408 0.000 0.988 119 L CA -0.351 54.344 54.840 -0.241 0.000 0.824 119 L CB 1.481 43.385 42.059 -0.259 0.000 1.263 119 L HN 0.636 nan 8.230 nan 0.000 0.410 120 I N 3.835 124.198 120.570 -0.344 0.000 2.474 120 I HA 0.615 4.785 4.170 -0.001 0.000 0.294 120 I C -0.204 175.721 176.117 -0.320 0.000 1.005 120 I CA -0.410 60.680 61.300 -0.350 0.000 1.113 120 I CB 2.222 40.096 38.000 -0.210 0.000 1.289 120 I HN 0.620 nan 8.210 nan 0.000 0.436 121 T N 5.850 120.213 114.554 -0.318 0.000 2.868 121 T HA 0.574 4.923 4.350 -0.001 0.000 0.306 121 T C -1.283 173.394 174.700 -0.038 0.000 1.224 121 T CA -0.486 61.512 62.100 -0.170 0.000 1.012 121 T CB 1.389 70.140 68.868 -0.195 0.000 1.221 121 T HN 0.210 nan 8.240 nan 0.000 0.499 122 I N 3.599 124.207 120.570 0.063 0.000 2.336 122 I HA 0.364 4.534 4.170 -0.001 0.000 0.292 122 I C 0.409 176.649 176.117 0.206 0.000 0.991 122 I CA -0.602 60.769 61.300 0.119 0.000 1.227 122 I CB 0.355 38.423 38.000 0.114 0.000 1.366 122 I HN 0.897 nan 8.210 nan 0.000 0.466 123 N N 4.412 123.201 118.700 0.150 0.000 2.629 123 N HA -0.164 4.575 4.740 -0.001 0.000 0.278 123 N C -2.623 173.028 175.510 0.235 0.000 1.102 123 N CA 0.026 53.162 53.050 0.144 0.000 0.759 123 N CB -1.093 37.355 38.487 -0.064 0.000 0.911 123 N HN 0.419 nan 8.380 nan 0.000 0.553 124 P HA 0.011 nan 4.420 nan 0.000 0.272 124 P C 0.556 177.943 177.300 0.146 0.000 1.223 124 P CA -0.116 63.066 63.100 0.135 0.000 0.784 124 P CB 0.691 32.453 31.700 0.102 0.000 0.923 125 H N 0.493 119.613 119.070 0.084 0.000 2.363 125 H HA 0.017 4.572 4.556 -0.001 0.000 0.301 125 H C 0.353 175.713 175.328 0.054 0.000 1.074 125 H CA 1.447 57.557 56.048 0.103 0.000 1.354 125 H CB 0.414 30.227 29.762 0.085 0.000 1.397 125 H HN 0.220 nan 8.280 nan 0.000 0.516 126 E N -0.017 120.250 120.200 0.112 0.000 2.114 126 E HA 0.102 4.452 4.350 -0.001 0.000 0.266 126 E C 0.474 177.011 176.600 -0.105 0.000 0.896 126 E CA 0.017 56.428 56.400 0.018 0.000 0.750 126 E CB 1.410 31.202 29.700 0.154 0.000 1.121 126 E HN 0.532 nan 8.360 nan 0.000 0.413 127 T N 0.866 115.239 114.554 -0.302 0.000 2.995 127 T HA -0.091 4.259 4.350 -0.001 0.000 0.269 127 T C 1.193 175.689 174.700 -0.341 0.000 1.091 127 T CA 0.808 62.645 62.100 -0.439 0.000 1.128 127 T CB -0.087 68.447 68.868 -0.557 0.000 0.891 127 T HN 0.407 nan 8.240 nan 0.000 0.492 128 H N 1.642 120.659 119.070 -0.087 0.000 2.546 128 H HA 0.186 4.742 4.556 -0.001 0.000 0.277 128 H C 2.297 177.563 175.328 -0.103 0.000 1.004 128 H CA 0.780 56.774 56.048 -0.091 0.000 1.231 128 H CB -0.474 29.243 29.762 -0.075 0.000 1.382 128 H HN 0.619 nan 8.280 nan 0.000 0.580 129 I N 0.328 120.932 120.570 0.057 0.000 2.530 129 I HA -0.257 3.912 4.170 -0.001 0.000 0.257 129 I C 2.166 178.306 176.117 0.039 0.000 1.179 129 I CA 1.442 62.850 61.300 0.180 0.000 1.440 129 I CB -0.399 37.718 38.000 0.194 0.000 1.087 129 I HN 0.096 nan 8.210 nan 0.000 0.440 130 K N 1.083 121.301 120.400 -0.304 0.000 2.280 130 K HA -0.170 4.149 4.320 -0.001 0.000 0.202 130 K C 1.081 177.694 176.600 0.022 0.000 1.047 130 K CA 1.625 57.689 56.287 -0.372 0.000 0.942 130 K CB -0.495 31.885 32.500 -0.199 0.000 0.739 130 K HN 0.349 nan 8.250 nan 0.000 0.457 131 D N 0.631 120.971 120.400 -0.099 0.000 2.309 131 D HA -0.118 4.521 4.640 -0.001 0.000 0.212 131 D C 1.216 177.391 176.300 -0.208 0.000 0.968 131 D CA 0.936 54.820 54.000 -0.193 0.000 0.882 131 D CB -0.129 40.451 40.800 -0.367 0.000 0.918 131 D HN 0.302 nan 8.370 nan 0.000 0.503 132 F N -0.340 119.637 119.950 0.045 0.000 2.743 132 F HA 0.128 4.654 4.527 -0.001 0.000 0.297 132 F C 0.779 176.487 175.800 -0.154 0.000 1.131 132 F CA -0.056 57.894 58.000 -0.084 0.000 1.426 132 F CB -0.227 38.658 39.000 -0.192 0.000 1.116 132 F HN -0.237 nan 8.300 nan 0.000 0.583 133 F N 0.050 120.073 119.950 0.122 0.000 2.379 133 F HA 0.294 4.820 4.527 -0.001 0.000 0.332 133 F C 1.406 177.271 175.800 0.108 0.000 1.096 133 F CA -0.716 57.365 58.000 0.136 0.000 1.105 133 F CB 0.899 39.996 39.000 0.161 0.000 1.189 133 F HN -0.239 nan 8.300 nan 0.000 0.515 134 T N 0.019 114.736 114.554 0.272 0.000 3.228 134 T HA 0.472 4.822 4.350 -0.001 0.000 0.278 134 T C -0.162 174.651 174.700 0.188 0.000 1.014 134 T CA -0.160 62.048 62.100 0.180 0.000 0.904 134 T CB -1.186 67.750 68.868 0.113 0.000 1.110 134 T HN 0.450 nan 8.240 nan 0.000 0.541 135 I N -3.153 117.575 120.570 0.263 0.000 3.074 135 I HA 0.749 4.918 4.170 -0.001 0.000 0.310 135 I C -3.139 173.100 176.117 0.203 0.000 1.153 135 I CA -3.449 57.975 61.300 0.207 0.000 0.993 135 I CB 1.153 39.285 38.000 0.220 0.000 1.237 135 I HN -0.336 nan 8.210 nan 0.000 0.443 136 P HA 0.099 nan 4.420 nan 0.000 0.263 136 P C -1.310 176.037 177.300 0.078 0.000 1.195 136 P CA 0.547 63.699 63.100 0.088 0.000 0.762 136 P CB -0.029 31.687 31.700 0.028 0.000 0.799 137 F N 5.666 125.565 119.950 -0.086 0.000 2.359 137 F HA 0.373 4.900 4.527 -0.001 0.000 0.369 137 F C -0.783 174.956 175.800 -0.101 0.000 1.084 137 F CA -0.912 56.972 58.000 -0.192 0.000 1.096 137 F CB 0.401 39.214 39.000 -0.313 0.000 1.335 137 F HN 0.077 nan 8.300 nan 0.000 0.457 138 I N 6.660 126.967 120.570 -0.437 0.000 2.392 138 I HA 0.253 4.422 4.170 -0.001 0.000 0.295 138 I C -0.733 175.097 176.117 -0.479 0.000 0.985 138 I CA -0.929 60.114 61.300 -0.428 0.000 1.221 138 I CB 0.814 38.628 38.000 -0.309 0.000 1.366 138 I HN 0.496 nan 8.210 nan 0.000 0.467 139 Y N 2.409 122.561 120.300 -0.247 0.000 2.406 139 Y HA 0.847 5.397 4.550 -0.001 0.000 0.340 139 Y C 0.159 176.005 175.900 -0.089 0.000 0.975 139 Y CA -1.203 56.784 58.100 -0.188 0.000 1.056 139 Y CB 1.075 39.484 38.460 -0.084 0.000 1.210 139 Y HN 0.628 nan 8.280 nan 0.000 0.448 140 G N 0.991 109.799 108.800 0.015 0.000 2.461 140 G HA2 0.425 4.385 3.960 -0.001 0.000 0.329 140 G HA3 0.425 4.385 3.960 -0.001 0.000 0.329 140 G C -1.746 173.197 174.900 0.073 0.000 1.170 140 G CA -0.679 44.424 45.100 0.004 0.000 0.935 140 G HN 0.670 nan 8.290 nan 0.000 0.492 141 D N -0.482 119.949 120.400 0.053 0.000 2.391 141 D HA 0.545 5.184 4.640 -0.001 0.000 0.245 141 D C 0.644 176.953 176.300 0.014 0.000 1.069 141 D CA -0.316 53.719 54.000 0.059 0.000 0.831 141 D CB 1.770 42.626 40.800 0.093 0.000 1.204 141 D HN 0.333 nan 8.370 nan 0.000 0.503 142 A N 3.060 125.865 122.820 -0.026 0.000 2.348 142 A HA 0.145 4.465 4.320 -0.001 0.000 0.224 142 A C 1.894 179.456 177.584 -0.036 0.000 1.227 142 A CA 0.031 52.044 52.037 -0.041 0.000 0.885 142 A CB -0.013 18.941 19.000 -0.077 0.000 0.933 142 A HN 0.479 nan 8.150 nan 0.000 0.506 143 V N 1.031 120.925 119.914 -0.033 0.000 2.324 143 V HA -0.187 3.932 4.120 -0.001 0.000 0.250 143 V C -0.211 175.922 176.094 0.066 0.000 1.060 143 V CA 2.683 64.987 62.300 0.007 0.000 1.042 143 V CB -1.355 30.499 31.823 0.052 0.000 0.650 143 V HN 0.362 nan 8.190 nan 0.000 0.450 144 P HA -0.147 nan 4.420 nan 0.000 0.216 144 P C 1.580 178.910 177.300 0.050 0.000 1.150 144 P CA 1.286 64.418 63.100 0.053 0.000 0.837 144 P CB -0.015 31.705 31.700 0.035 0.000 0.786 145 K N -0.913 119.510 120.400 0.038 0.000 2.155 145 K HA 0.004 4.323 4.320 -0.001 0.000 0.203 145 K C 1.901 178.544 176.600 0.071 0.000 1.052 145 K CA 0.956 57.267 56.287 0.040 0.000 0.948 145 K CB -0.922 31.587 32.500 0.015 0.000 0.728 145 K HN 0.110 nan 8.250 nan 0.000 0.448 146 L N -0.486 120.787 121.223 0.083 0.000 2.072 146 L HA -0.097 4.242 4.340 -0.001 0.000 0.205 146 L C 2.326 179.307 176.870 0.186 0.000 1.079 146 L CA 1.185 56.117 54.840 0.152 0.000 0.752 146 L CB -0.578 41.589 42.059 0.181 0.000 0.906 146 L HN 0.145 nan 8.230 nan 0.000 0.436 147 A N 0.157 123.068 122.820 0.150 0.000 1.883 147 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 147 A C 2.145 179.685 177.584 -0.072 0.000 1.186 147 A CA 1.929 53.963 52.037 -0.004 0.000 0.624 147 A CB -0.555 18.492 19.000 0.077 0.000 0.822 147 A HN 0.428 nan 8.150 nan 0.000 0.444 148 E N -2.019 118.186 120.200 0.008 0.000 2.204 148 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 148 E C 1.679 178.285 176.600 0.011 0.000 0.990 148 E CA 1.291 57.691 56.400 0.001 0.000 0.821 148 E CB -0.243 29.472 29.700 0.024 0.000 0.750 148 E HN 0.821 nan 8.360 nan 0.000 0.477 149 Y N -0.018 120.239 120.300 -0.073 0.000 2.337 149 Y HA -0.119 4.431 4.550 -0.001 0.000 0.293 149 Y C 1.903 177.742 175.900 -0.102 0.000 1.123 149 Y CA 1.094 59.158 58.100 -0.061 0.000 1.201 149 Y CB 0.289 38.736 38.460 -0.023 0.000 1.011 149 Y HN 0.004 nan 8.280 nan 0.000 0.545 150 V N -1.070 118.741 119.914 -0.172 0.000 3.307 150 V HA -0.006 4.114 4.120 -0.001 0.000 0.253 150 V C 2.019 177.934 176.094 -0.298 0.000 1.149 150 V CA 1.085 63.200 62.300 -0.309 0.000 1.112 150 V CB -0.515 31.018 31.823 -0.483 0.000 0.777 150 V HN 0.362 nan 8.190 nan 0.000 0.464 151 K N 1.685 121.930 120.400 -0.258 0.000 2.286 151 K HA -0.286 4.033 4.320 -0.001 0.000 0.203 151 K C 1.639 178.151 176.600 -0.147 0.000 1.045 151 K CA 2.382 58.561 56.287 -0.181 0.000 0.935 151 K CB -0.650 31.774 32.500 -0.126 0.000 0.737 151 K HN 0.563 nan 8.250 nan 0.000 0.460 152 D N 1.733 122.029 120.400 -0.174 0.000 2.183 152 D HA -0.124 4.516 4.640 -0.001 0.000 0.203 152 D C 1.044 177.253 176.300 -0.152 0.000 0.969 152 D CA 0.956 54.860 54.000 -0.160 0.000 0.842 152 D CB 0.218 40.896 40.800 -0.204 0.000 0.957 152 D HN 0.369 nan 8.370 nan 0.000 0.484 153 K N 0.079 120.374 120.400 -0.174 0.000 2.646 153 K HA 0.237 4.556 4.320 -0.001 0.000 0.206 153 K C -0.475 176.074 176.600 -0.084 0.000 1.069 153 K CA -0.295 55.916 56.287 -0.127 0.000 1.067 153 K CB 0.498 32.911 32.500 -0.144 0.000 0.807 153 K HN 0.184 nan 8.250 nan 0.000 0.482 154 L N 1.381 122.552 121.223 -0.085 0.000 2.401 154 L HA 0.355 4.694 4.340 -0.001 0.000 0.266 154 L C -1.109 175.739 176.870 -0.037 0.000 0.991 154 L CA -1.035 53.776 54.840 -0.048 0.000 0.818 154 L CB 2.301 44.326 42.059 -0.056 0.000 1.321 154 L HN 0.050 nan 8.230 nan 0.000 0.413 155 N N 1.962 120.654 118.700 -0.013 0.000 2.485 155 N HA 0.117 4.856 4.740 -0.001 0.000 0.243 155 N C -0.404 175.109 175.510 0.004 0.000 0.987 155 N CA -0.044 53.001 53.050 -0.008 0.000 0.940 155 N CB 0.538 39.023 38.487 -0.005 0.000 1.122 155 N HN 0.514 nan 8.380 nan 0.000 0.509 156 D N 2.376 122.777 120.400 0.002 0.000 2.890 156 D HA -0.135 4.504 4.640 -0.001 0.000 0.226 156 D C -2.317 174.001 176.300 0.030 0.000 1.207 156 D CA 0.175 54.183 54.000 0.014 0.000 0.764 156 D CB -0.126 40.682 40.800 0.013 0.000 0.948 156 D HN 0.480 nan 8.370 nan 0.000 0.404 157 P HA 0.328 nan 4.420 nan 0.000 0.278 157 P C 0.178 177.538 177.300 0.100 0.000 1.258 157 P CA -0.620 62.523 63.100 0.073 0.000 0.811 157 P CB 0.807 32.558 31.700 0.084 0.000 1.063 158 I N 0.672 121.313 120.570 0.117 0.000 2.354 158 I HA 0.212 4.382 4.170 -0.001 0.000 0.292 158 I C 0.049 176.275 176.117 0.181 0.000 0.989 158 I CA -1.119 60.256 61.300 0.125 0.000 1.188 158 I CB 1.815 39.867 38.000 0.087 0.000 1.342 158 I HN -0.019 nan 8.210 nan 0.000 0.457 159 V N 7.732 127.780 119.914 0.223 0.000 2.385 159 V HA 0.339 4.459 4.120 -0.001 0.000 0.269 159 V C 0.154 176.360 176.094 0.187 0.000 1.043 159 V CA -0.313 62.138 62.300 0.251 0.000 0.906 159 V CB 1.136 33.144 31.823 0.308 0.000 0.995 159 V HN 0.485 nan 8.190 nan 0.000 0.467 160 L N 4.163 125.448 121.223 0.103 0.000 2.334 160 L HA 0.807 5.146 4.340 -0.001 0.000 0.276 160 L C 0.309 177.215 176.870 0.060 0.000 1.014 160 L CA -0.586 54.310 54.840 0.093 0.000 0.815 160 L CB 1.948 44.045 42.059 0.063 0.000 1.268 160 L HN 0.694 nan 8.230 nan 0.000 0.428 161 A N 3.702 126.598 122.820 0.127 0.000 2.292 161 A HA 0.570 4.889 4.320 -0.001 0.000 0.319 161 A C -2.020 175.638 177.584 0.123 0.000 1.206 161 A CA -1.513 50.595 52.037 0.118 0.000 0.835 161 A CB 0.803 19.891 19.000 0.148 0.000 1.164 161 A HN 0.570 nan 8.150 nan 0.000 0.505 162 P HA -0.105 nan 4.420 nan 0.000 0.220 162 P C -0.359 177.006 177.300 0.108 0.000 1.144 162 P CA 2.049 65.193 63.100 0.072 0.000 0.800 162 P CB 0.008 31.739 31.700 0.052 0.000 0.772 163 D N -5.255 115.233 120.400 0.147 0.000 2.692 163 D HA 0.138 4.778 4.640 -0.001 0.000 0.290 163 D C 0.426 176.831 176.300 0.175 0.000 1.281 163 D CA -0.982 53.131 54.000 0.188 0.000 0.804 163 D CB 0.407 41.283 40.800 0.125 0.000 1.331 163 D HN -0.338 nan 8.370 nan 0.000 0.432 164 K N -0.031 120.451 120.400 0.137 0.000 2.074 164 K HA -0.135 4.184 4.320 -0.001 0.000 0.209 164 K C 1.983 178.450 176.600 -0.223 0.000 1.048 164 K CA 1.926 58.029 56.287 -0.306 0.000 0.926 164 K CB -0.837 31.460 32.500 -0.338 0.000 0.713 164 K HN 0.551 nan 8.250 nan 0.000 0.444 165 G N 0.236 108.978 108.800 -0.096 0.000 2.503 165 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.221 165 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.221 165 G C 1.250 176.039 174.900 -0.185 0.000 1.131 165 G CA 1.034 46.067 45.100 -0.113 0.000 0.756 165 G HN 0.448 nan 8.290 nan 0.000 0.572 166 A N -0.284 122.477 122.820 -0.099 0.000 2.415 166 A HA 0.499 4.818 4.320 -0.001 0.000 0.248 166 A C 1.879 179.355 177.584 -0.180 0.000 1.299 166 A CA 0.135 52.109 52.037 -0.106 0.000 0.899 166 A CB -0.084 19.048 19.000 0.221 0.000 0.997 166 A HN 0.321 nan 8.150 nan 0.000 0.506 167 L N -0.317 120.780 121.223 -0.211 0.000 2.127 167 L HA -0.140 4.199 4.340 -0.001 0.000 0.211 167 L C 2.004 178.734 176.870 -0.232 0.000 1.089 167 L CA 2.088 56.838 54.840 -0.151 0.000 0.757 167 L CB -0.299 41.642 42.059 -0.197 0.000 0.899 167 L HN 0.387 nan 8.230 nan 0.000 0.434 168 E N -0.591 119.372 120.200 -0.395 0.000 2.150 168 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 168 E C 2.198 178.621 176.600 -0.295 0.000 0.985 168 E CA 1.411 57.574 56.400 -0.395 0.000 0.814 168 E CB -0.326 29.093 29.700 -0.469 0.000 0.752 168 E HN 0.635 nan 8.360 nan 0.000 0.466 169 F N 0.834 120.715 119.950 -0.114 0.000 2.146 169 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 169 F C 2.546 178.279 175.800 -0.111 0.000 1.096 169 F CA 0.581 58.522 58.000 -0.098 0.000 1.275 169 F CB -0.330 38.615 39.000 -0.092 0.000 1.008 169 F HN 0.019 nan 8.300 nan 0.000 0.480 170 A N 0.297 123.136 122.820 0.033 0.000 1.902 170 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 170 A C 2.187 179.633 177.584 -0.230 0.000 1.181 170 A CA 1.909 53.932 52.037 -0.022 0.000 0.623 170 A CB -0.741 18.293 19.000 0.056 0.000 0.818 170 A HN 0.348 nan 8.150 nan 0.000 0.443 171 K N -0.933 119.140 120.400 -0.545 0.000 2.026 171 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 171 K C 2.071 178.462 176.600 -0.348 0.000 1.048 171 K CA 1.876 57.611 56.287 -0.920 0.000 0.929 171 K CB -0.391 31.614 32.500 -0.825 0.000 0.713 171 K HN 0.439 nan 8.250 nan 0.000 0.439 172 T N 0.876 115.333 114.554 -0.162 0.000 2.652 172 T HA -0.177 4.173 4.350 -0.001 0.000 0.267 172 T C 1.891 176.602 174.700 0.019 0.000 1.039 172 T CA 1.628 63.707 62.100 -0.035 0.000 1.153 172 T CB -0.408 68.485 68.868 0.041 0.000 0.863 172 T HN 0.445 nan 8.240 nan 0.000 0.428 173 A N 0.892 123.758 122.820 0.077 0.000 1.902 173 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 173 A C 2.566 180.230 177.584 0.133 0.000 1.181 173 A CA 2.153 54.292 52.037 0.170 0.000 0.623 173 A CB -1.130 18.095 19.000 0.375 0.000 0.818 173 A HN 0.451 nan 8.150 nan 0.000 0.443 174 S N -0.475 115.277 115.700 0.088 0.000 2.374 174 S HA -0.257 4.212 4.470 -0.001 0.000 0.227 174 S C 2.120 176.777 174.600 0.095 0.000 1.037 174 S CA 2.145 60.416 58.200 0.119 0.000 1.024 174 S CB -0.325 62.945 63.200 0.118 0.000 0.861 174 S HN 0.638 nan 8.310 nan 0.000 0.456 175 K N 0.294 120.722 120.400 0.046 0.000 2.026 175 K HA -0.007 4.313 4.320 -0.001 0.000 0.208 175 K C 2.037 178.662 176.600 0.041 0.000 1.048 175 K CA 1.722 58.037 56.287 0.047 0.000 0.929 175 K CB -0.301 32.212 32.500 0.022 0.000 0.713 175 K HN 0.458 nan 8.250 nan 0.000 0.439 176 I N 0.921 121.513 120.570 0.037 0.000 2.361 176 I HA -0.247 3.922 4.170 -0.001 0.000 0.251 176 I C 1.701 177.827 176.117 0.014 0.000 1.133 176 I CA 1.019 62.333 61.300 0.025 0.000 1.413 176 I CB -0.004 38.011 38.000 0.026 0.000 1.073 176 I HN 0.190 nan 8.210 nan 0.000 0.424 177 L N 0.121 121.358 121.223 0.024 0.000 2.567 177 L HA 0.120 4.460 4.340 -0.001 0.000 0.225 177 L C 0.285 177.171 176.870 0.026 0.000 1.119 177 L CA 0.075 54.920 54.840 0.007 0.000 0.871 177 L CB -0.256 41.804 42.059 0.003 0.000 1.036 177 L HN 0.284 nan 8.230 nan 0.000 0.459 178 N N 0.276 119.003 118.700 0.044 0.000 2.740 178 N HA -0.165 4.574 4.740 -0.001 0.000 0.248 178 N C -0.098 175.449 175.510 0.061 0.000 1.062 178 N CA 0.911 53.991 53.050 0.049 0.000 0.704 178 N CB -0.993 37.511 38.487 0.029 0.000 0.968 178 N HN 0.435 nan 8.380 nan 0.000 0.547 179 A N -0.184 122.690 122.820 0.091 0.000 2.344 179 A HA 0.689 5.008 4.320 -0.001 0.000 0.307 179 A C 0.143 177.816 177.584 0.149 0.000 1.151 179 A CA -0.662 51.437 52.037 0.104 0.000 0.842 179 A CB 1.410 20.477 19.000 0.111 0.000 1.350 179 A HN 0.195 nan 8.150 nan 0.000 0.459 180 E N -0.879 119.395 120.200 0.123 0.000 2.314 180 E HA 0.517 4.866 4.350 -0.001 0.000 0.262 180 E C -1.277 175.443 176.600 0.200 0.000 1.093 180 E CA -0.106 56.355 56.400 0.102 0.000 0.908 180 E CB 0.983 30.696 29.700 0.021 0.000 1.091 180 E HN 0.605 nan 8.360 nan 0.000 0.425 181 Y N -1.224 119.117 120.300 0.067 0.000 2.597 181 Y HA 0.733 5.283 4.550 -0.001 0.000 0.340 181 Y C -1.192 174.760 175.900 0.086 0.000 1.097 181 Y CA -1.068 57.081 58.100 0.081 0.000 1.037 181 Y CB 1.944 40.456 38.460 0.086 0.000 1.305 181 Y HN 0.480 nan 8.280 nan 0.000 0.463 182 D N 0.067 120.623 120.400 0.260 0.000 2.946 182 D HA 0.451 5.090 4.640 -0.001 0.000 0.337 182 D C -2.041 174.453 176.300 0.323 0.000 1.332 182 D CA -0.374 53.746 54.000 0.199 0.000 0.935 182 D CB 1.749 42.562 40.800 0.021 0.000 1.440 182 D HN 0.708 nan 8.370 nan 0.000 0.540 183 Y N -0.620 119.720 120.300 0.065 0.000 2.519 183 Y HA 0.562 5.112 4.550 -0.001 0.000 0.336 183 Y C -1.461 174.458 175.900 0.032 0.000 1.089 183 Y CA -1.271 56.861 58.100 0.053 0.000 1.025 183 Y CB 0.408 38.901 38.460 0.054 0.000 1.318 183 Y HN 0.276 nan 8.280 nan 0.000 0.452 184 L N 3.546 124.750 121.223 -0.031 0.000 2.453 184 L HA 0.287 4.626 4.340 -0.001 0.000 0.272 184 L C 0.401 177.212 176.870 -0.098 0.000 1.182 184 L CA 0.129 54.908 54.840 -0.101 0.000 0.858 184 L CB 0.664 42.722 42.059 -0.003 0.000 1.120 184 L HN 0.774 nan 8.230 nan 0.000 0.474 197 A N 6.338 129.129 122.820 -0.047 0.000 2.481 197 A HA 0.740 5.060 4.320 -0.001 0.000 0.295 197 A C -3.180 174.339 177.584 -0.109 0.000 0.986 197 A CA -0.923 51.079 52.037 -0.058 0.000 0.617 197 A CB 1.176 20.147 19.000 -0.049 0.000 1.364 197 A HN 0.294 nan 8.150 nan 0.000 0.452 198 P HA 0.090 nan 4.420 nan 0.000 0.268 198 P C 0.246 177.411 177.300 -0.224 0.000 1.205 198 P CA 0.032 63.033 63.100 -0.166 0.000 0.771 198 P CB 0.810 32.454 31.700 -0.093 0.000 0.858 199 K N 2.020 122.180 120.400 -0.400 0.000 2.103 199 K HA -0.075 4.245 4.320 -0.001 0.000 0.207 199 K C 1.215 177.711 176.600 -0.173 0.000 1.048 199 K CA 1.985 58.059 56.287 -0.357 0.000 0.930 199 K CB -0.469 31.688 32.500 -0.571 0.000 0.716 199 K HN 0.480 nan 8.250 nan 0.000 0.444 200 T N -0.432 114.037 114.554 -0.142 0.000 3.250 200 T HA 0.267 4.616 4.350 -0.001 0.000 0.265 200 T C 0.806 175.467 174.700 -0.067 0.000 0.973 200 T CA -0.424 61.625 62.100 -0.084 0.000 1.040 200 T CB 0.309 69.135 68.868 -0.070 0.000 1.167 200 T HN -0.065 nan 8.240 nan 0.000 0.471 201 L N 2.008 123.191 121.223 -0.065 0.000 2.475 201 L HA 0.437 4.776 4.340 -0.001 0.000 0.250 201 L C -0.030 176.820 176.870 -0.034 0.000 1.224 201 L CA -0.278 54.537 54.840 -0.042 0.000 0.821 201 L CB 0.208 42.251 42.059 -0.028 0.000 1.141 201 L HN 0.234 nan 8.230 nan 0.000 0.494 202 D N -0.726 119.662 120.400 -0.019 0.000 2.757 202 D HA 0.371 5.010 4.640 -0.001 0.000 0.249 202 D C -0.096 176.204 176.300 -0.001 0.000 1.168 202 D CA -0.481 53.511 54.000 -0.013 0.000 0.870 202 D CB 2.194 42.986 40.800 -0.013 0.000 1.411 202 D HN 0.517 nan 8.370 nan 0.000 0.525 203 A N 3.744 126.566 122.820 0.002 0.000 2.251 203 A HA 0.061 4.380 4.320 -0.001 0.000 0.209 203 A C 1.042 178.634 177.584 0.013 0.000 1.187 203 A CA 0.048 52.093 52.037 0.013 0.000 0.823 203 A CB -0.166 18.844 19.000 0.017 0.000 0.846 203 A HN 0.360 nan 8.150 nan 0.000 0.486 204 K N 2.061 122.466 120.400 0.007 0.000 2.466 204 K HA -0.048 4.271 4.320 -0.001 0.000 0.278 204 K C -0.365 176.241 176.600 0.010 0.000 1.048 204 K CA 0.686 56.977 56.287 0.007 0.000 1.088 204 K CB -0.548 31.954 32.500 0.003 0.000 0.884 204 K HN 0.401 nan 8.250 nan 0.000 0.478 205 D N 2.904 123.311 120.400 0.012 0.000 2.708 205 D HA -0.240 4.400 4.640 -0.001 0.000 0.236 205 D C -0.644 175.666 176.300 0.016 0.000 1.146 205 D CA 0.953 54.961 54.000 0.013 0.000 0.662 205 D CB -0.396 40.410 40.800 0.009 0.000 1.059 205 D HN 0.597 nan 8.370 nan 0.000 0.428 206 R N 0.126 120.639 120.500 0.022 0.000 2.744 206 R HA 0.347 4.686 4.340 -0.001 0.000 0.279 206 R C -0.606 175.716 176.300 0.038 0.000 0.977 206 R CA -0.904 55.213 56.100 0.028 0.000 0.906 206 R CB 1.634 31.952 30.300 0.029 0.000 1.197 206 R HN -0.156 nan 8.270 nan 0.000 0.463 207 D N 0.994 121.419 120.400 0.042 0.000 2.341 207 D HA 0.305 4.945 4.640 -0.001 0.000 0.245 207 D C -0.607 175.742 176.300 0.080 0.000 1.106 207 D CA 0.058 54.090 54.000 0.055 0.000 0.905 207 D CB 1.480 42.307 40.800 0.044 0.000 1.202 207 D HN 0.031 nan 8.370 nan 0.000 0.426 208 V N 2.560 122.536 119.914 0.104 0.000 2.709 208 V HA 0.345 4.464 4.120 -0.001 0.000 0.308 208 V C -0.896 175.334 176.094 0.227 0.000 1.062 208 V CA -0.965 61.418 62.300 0.139 0.000 0.901 208 V CB 1.909 33.790 31.823 0.097 0.000 1.003 208 V HN 0.346 nan 8.190 nan 0.000 0.425 209 F N 5.898 125.882 119.950 0.056 0.000 2.366 209 F HA 0.638 5.165 4.527 -0.001 0.000 0.366 209 F C -0.296 175.544 175.800 0.066 0.000 1.096 209 F CA -1.337 56.699 58.000 0.061 0.000 1.060 209 F CB 0.649 39.686 39.000 0.062 0.000 1.282 209 F HN 0.348 nan 8.300 nan 0.000 0.450 210 I N 6.692 127.154 120.570 -0.181 0.000 2.371 210 I HA 0.379 4.549 4.170 -0.001 0.000 0.290 210 I C -0.564 175.256 176.117 -0.496 0.000 1.028 210 I CA -0.837 60.321 61.300 -0.238 0.000 1.345 210 I CB 1.342 39.289 38.000 -0.089 0.000 1.407 210 I HN 0.320 nan 8.210 nan 0.000 0.501 211 V N 6.340 125.988 119.914 -0.444 0.000 2.709 211 V HA 0.583 4.702 4.120 -0.001 0.000 0.308 211 V C -1.309 174.692 176.094 -0.155 0.000 1.062 211 V CA -0.104 61.936 62.300 -0.432 0.000 0.901 211 V CB 2.253 33.725 31.823 -0.585 0.000 1.003 211 V HN 0.792 nan 8.190 nan 0.000 0.425 212 D N 2.231 122.532 120.400 -0.164 0.000 2.626 212 D HA 0.365 5.004 4.640 -0.001 0.000 0.278 212 D C 0.090 176.193 176.300 -0.329 0.000 1.211 212 D CA 0.150 54.100 54.000 -0.083 0.000 0.903 212 D CB 2.396 43.187 40.800 -0.016 0.000 1.408 212 D HN 0.632 nan 8.370 nan 0.000 0.454 213 D N -0.230 119.964 120.400 -0.343 0.000 2.240 213 D HA 0.062 4.702 4.640 -0.001 0.000 0.206 213 D C 0.702 176.916 176.300 -0.143 0.000 0.963 213 D CA 0.770 54.499 54.000 -0.451 0.000 0.863 213 D CB 0.826 41.418 40.800 -0.346 0.000 0.973 213 D HN 0.388 nan 8.370 nan 0.000 0.501 214 I N -0.126 120.439 120.570 -0.007 0.000 2.769 214 I HA 0.401 4.571 4.170 -0.001 0.000 0.298 214 I C -0.856 175.241 176.117 -0.034 0.000 1.128 214 I CA -1.041 60.268 61.300 0.015 0.000 1.031 214 I CB 2.989 41.044 38.000 0.092 0.000 1.235 214 I HN -0.246 nan 8.210 nan 0.000 0.423 215 I N 3.338 123.859 120.570 -0.083 0.000 2.517 215 I HA 0.253 4.422 4.170 -0.001 0.000 0.280 215 I C 0.242 176.282 176.117 -0.129 0.000 1.061 215 I CA 0.133 61.377 61.300 -0.094 0.000 1.091 215 I CB 1.759 39.696 38.000 -0.104 0.000 1.205 215 I HN 0.587 nan 8.210 nan 0.000 0.459 216 S N 2.216 117.850 115.700 -0.111 0.000 2.339 216 S HA -0.014 4.455 4.470 -0.001 0.000 0.189 216 S C 1.744 176.284 174.600 -0.099 0.000 0.966 216 S CA 0.756 58.879 58.200 -0.127 0.000 0.925 216 S CB 0.135 63.271 63.200 -0.107 0.000 0.890 216 S HN 0.646 nan 8.310 nan 0.000 0.539 217 T N 0.428 114.937 114.554 -0.075 0.000 2.857 217 T HA 0.192 4.541 4.350 -0.001 0.000 0.266 217 T C 1.492 176.156 174.700 -0.060 0.000 1.048 217 T CA 1.412 63.476 62.100 -0.059 0.000 1.139 217 T CB -0.553 68.287 68.868 -0.046 0.000 0.874 217 T HN 0.699 nan 8.240 nan 0.000 0.455 218 G N -0.058 108.705 108.800 -0.061 0.000 2.213 218 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.236 218 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.236 218 G C 1.134 176.008 174.900 -0.044 0.000 0.991 218 G CA 0.341 45.404 45.100 -0.063 0.000 0.629 218 G HN 0.680 nan 8.290 nan 0.000 0.517 219 G N 0.274 109.054 108.800 -0.032 0.000 2.514 219 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.217 219 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.217 219 G C 1.712 176.605 174.900 -0.012 0.000 1.198 219 G CA 2.537 47.625 45.100 -0.020 0.000 0.780 219 G HN 0.730 nan 8.290 nan 0.000 0.565 220 T N 1.178 115.727 114.554 -0.008 0.000 2.653 220 T HA -0.187 4.163 4.350 -0.001 0.000 0.268 220 T C 2.479 177.178 174.700 -0.001 0.000 1.035 220 T CA 1.590 63.692 62.100 0.004 0.000 1.154 220 T CB -0.207 68.669 68.868 0.014 0.000 0.862 220 T HN 0.015 nan 8.240 nan 0.000 0.441 221 M N 0.920 120.510 119.600 -0.015 0.000 2.066 221 M HA 0.018 4.498 4.480 -0.001 0.000 0.259 221 M C 2.906 179.195 176.300 -0.019 0.000 1.074 221 M CA 1.780 57.066 55.300 -0.023 0.000 1.114 221 M CB -1.570 31.003 32.600 -0.045 0.000 1.306 221 M HN 0.326 nan 8.290 nan 0.000 0.411 222 A N -0.567 122.237 122.820 -0.026 0.000 1.958 222 A HA -0.201 4.119 4.320 -0.001 0.000 0.221 222 A C 2.312 179.892 177.584 -0.006 0.000 1.178 222 A CA 2.504 54.530 52.037 -0.019 0.000 0.642 222 A CB -1.230 17.756 19.000 -0.023 0.000 0.816 222 A HN 0.543 nan 8.150 nan 0.000 0.453 223 T N -0.184 114.367 114.554 -0.004 0.000 2.674 223 T HA -0.004 4.346 4.350 -0.001 0.000 0.265 223 T C 2.274 176.977 174.700 0.005 0.000 1.039 223 T CA 1.781 63.882 62.100 0.002 0.000 1.150 223 T CB -0.502 68.368 68.868 0.004 0.000 0.864 223 T HN 0.643 nan 8.240 nan 0.000 0.427 224 A N 0.822 123.645 122.820 0.005 0.000 1.917 224 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 224 A C 2.556 180.146 177.584 0.010 0.000 1.182 224 A CA 1.725 53.767 52.037 0.008 0.000 0.633 224 A CB -1.079 17.926 19.000 0.009 0.000 0.819 224 A HN 0.379 nan 8.150 nan 0.000 0.448 225 V N -0.142 119.778 119.914 0.010 0.000 2.307 225 V HA -0.269 3.850 4.120 -0.001 0.000 0.245 225 V C 2.462 178.567 176.094 0.019 0.000 1.045 225 V CA 2.359 64.669 62.300 0.017 0.000 1.024 225 V CB -0.691 31.143 31.823 0.019 0.000 0.651 225 V HN 0.544 nan 8.190 nan 0.000 0.449 226 K N -0.527 119.882 120.400 0.014 0.000 2.032 226 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 226 K C 2.070 178.677 176.600 0.012 0.000 1.048 226 K CA 1.405 57.700 56.287 0.015 0.000 0.927 226 K CB -0.358 32.149 32.500 0.011 0.000 0.712 226 K HN 0.189 nan 8.250 nan 0.000 0.441 227 L N 1.088 122.316 121.223 0.009 0.000 1.970 227 L HA -0.188 4.152 4.340 -0.001 0.000 0.212 227 L C 2.218 179.093 176.870 0.008 0.000 1.071 227 L CA 1.564 56.408 54.840 0.006 0.000 0.751 227 L CB -0.869 41.192 42.059 0.003 0.000 0.889 227 L HN 0.173 nan 8.230 nan 0.000 0.432 228 L N -0.897 120.332 121.223 0.011 0.000 2.051 228 L HA -0.289 4.050 4.340 -0.001 0.000 0.214 228 L C 2.671 179.551 176.870 0.017 0.000 1.076 228 L CA 1.202 56.051 54.840 0.014 0.000 0.758 228 L CB -0.614 41.458 42.059 0.021 0.000 0.890 228 L HN 0.258 nan 8.230 nan 0.000 0.433 229 K N 0.085 120.496 120.400 0.020 0.000 2.097 229 K HA -0.194 4.126 4.320 -0.001 0.000 0.206 229 K C 1.963 178.573 176.600 0.015 0.000 1.049 229 K CA 1.366 57.665 56.287 0.021 0.000 0.933 229 K CB -0.203 32.311 32.500 0.023 0.000 0.717 229 K HN 0.410 nan 8.250 nan 0.000 0.442 230 E N 0.542 120.749 120.200 0.012 0.000 2.204 230 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 230 E C 1.263 177.867 176.600 0.007 0.000 0.989 230 E CA 0.644 57.049 56.400 0.009 0.000 0.824 230 E CB 0.149 29.853 29.700 0.007 0.000 0.756 230 E HN 0.318 nan 8.360 nan 0.000 0.477 231 Q N -0.729 119.075 119.800 0.007 0.000 2.373 231 Q HA 0.102 4.441 4.340 -0.001 0.000 0.206 231 Q C 0.440 176.444 176.000 0.007 0.000 0.942 231 Q CA 0.335 56.140 55.803 0.004 0.000 0.953 231 Q CB 0.798 29.536 28.738 0.001 0.000 1.022 231 Q HN 0.328 nan 8.270 nan 0.000 0.502 232 G N 0.639 109.445 108.800 0.010 0.000 2.225 232 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.264 232 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.264 232 G C 0.093 175.003 174.900 0.016 0.000 1.060 232 G CA 0.012 45.119 45.100 0.012 0.000 0.833 232 G HN 0.512 nan 8.290 nan 0.000 0.498 233 A N -0.712 122.120 122.820 0.020 0.000 2.407 233 A HA 0.732 5.052 4.320 -0.001 0.000 0.248 233 A C 1.069 178.670 177.584 0.028 0.000 1.082 233 A CA 0.888 52.941 52.037 0.026 0.000 0.785 233 A CB 0.615 19.634 19.000 0.032 0.000 1.020 233 A HN 0.487 nan 8.150 nan 0.000 0.489 234 K N 0.839 121.257 120.400 0.031 0.000 3.730 234 K HA 0.181 4.501 4.320 -0.001 0.000 0.166 234 K C 0.321 176.944 176.600 0.038 0.000 1.148 234 K CA -0.325 55.980 56.287 0.030 0.000 1.638 234 K CB -0.112 32.403 32.500 0.025 0.000 2.264 234 K HN 0.640 nan 8.250 nan 0.000 0.518 235 K N 1.970 122.394 120.400 0.040 0.000 2.349 235 K HA 0.166 4.485 4.320 -0.001 0.000 0.288 235 K C -0.932 175.710 176.600 0.070 0.000 1.058 235 K CA 0.113 56.429 56.287 0.049 0.000 0.953 235 K CB 0.119 32.643 32.500 0.039 0.000 0.997 235 K HN 0.276 nan 8.250 nan 0.000 0.477 236 I N 6.522 127.141 120.570 0.081 0.000 2.406 236 I HA 0.324 4.494 4.170 -0.001 0.000 0.290 236 I C -0.330 175.866 176.117 0.132 0.000 0.999 236 I CA -0.799 60.562 61.300 0.103 0.000 1.124 236 I CB 1.538 39.587 38.000 0.082 0.000 1.289 236 I HN 0.518 nan 8.210 nan 0.000 0.441 237 I N 5.393 126.075 120.570 0.186 0.000 2.433 237 I HA 0.547 4.717 4.170 -0.001 0.000 0.292 237 I C -0.033 176.222 176.117 0.230 0.000 1.001 237 I CA -0.575 60.866 61.300 0.234 0.000 1.119 237 I CB 2.028 40.206 38.000 0.297 0.000 1.289 237 I HN 0.586 nan 8.210 nan 0.000 0.438 238 A N 5.459 128.365 122.820 0.144 0.000 2.271 238 A HA 0.883 5.202 4.320 -0.001 0.000 0.317 238 A C -0.470 177.137 177.584 0.038 0.000 1.245 238 A CA -0.393 51.665 52.037 0.034 0.000 0.857 238 A CB 1.030 20.027 19.000 -0.005 0.000 1.175 238 A HN 0.779 nan 8.150 nan 0.000 0.512 239 A N 1.293 124.081 122.820 -0.053 0.000 2.374 239 A HA 0.819 5.139 4.320 -0.001 0.000 0.317 239 A C -0.174 177.330 177.584 -0.134 0.000 1.094 239 A CA -0.085 51.938 52.037 -0.023 0.000 0.765 239 A CB 0.787 19.885 19.000 0.163 0.000 1.268 239 A HN 2.248 nan 8.150 nan 0.000 0.438 240 C N -0.181 119.042 119.300 -0.128 0.000 3.173 240 C HA 0.724 5.183 4.460 -0.001 0.000 0.310 240 C C 0.978 175.835 174.990 -0.222 0.000 1.306 240 C CA -0.302 58.603 59.018 -0.188 0.000 1.426 240 C CB 0.616 28.264 27.740 -0.153 0.000 1.800 240 C HN 0.671 nan 8.230 nan 0.000 0.470 241 V N 0.467 120.174 119.914 -0.345 0.000 2.379 241 V HA 0.022 4.141 4.120 -0.001 0.000 0.243 241 V C 0.922 176.759 176.094 -0.429 0.000 1.035 241 V CA 1.446 63.474 62.300 -0.454 0.000 1.035 241 V CB -0.658 30.737 31.823 -0.713 0.000 0.673 241 V HN 0.860 nan 8.190 nan 0.000 0.457 242 H N 1.794 120.817 119.070 -0.078 0.000 2.690 242 H HA 0.275 4.830 4.556 -0.001 0.000 0.280 242 H C -2.396 172.781 175.328 -0.250 0.000 1.138 242 H CA -2.621 53.363 56.048 -0.106 0.000 1.241 242 H CB 0.424 30.183 29.762 -0.005 0.000 1.394 242 H HN 0.296 nan 8.280 nan 0.000 0.489 243 P HA 0.008 nan 4.420 nan 0.000 0.230 243 P C 1.118 178.219 177.300 -0.332 0.000 1.791 243 P CA -0.065 62.935 63.100 -0.167 0.000 1.020 243 P CB 0.108 31.770 31.700 -0.063 0.000 1.977 244 V N 2.295 121.835 119.914 -0.622 0.000 2.407 244 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 244 V C 1.611 177.512 176.094 -0.320 0.000 1.055 244 V CA 0.839 62.590 62.300 -0.915 0.000 1.049 244 V CB -1.131 30.233 31.823 -0.766 0.000 0.662 244 V HN 0.390 nan 8.190 nan 0.000 0.455 245 L N 0.206 121.301 121.223 -0.213 0.000 3.963 245 L HA -0.222 4.118 4.340 -0.001 0.000 0.522 245 L C 0.030 176.856 176.870 -0.072 0.000 1.097 245 L CA 0.147 54.916 54.840 -0.119 0.000 0.727 245 L CB -1.618 40.386 42.059 -0.091 0.000 1.193 245 L HN 0.276 nan 8.230 nan 0.000 0.757 246 I N 1.396 121.920 120.570 -0.077 0.000 2.634 246 I HA 0.291 4.460 4.170 -0.001 0.000 0.284 246 I C 1.758 177.855 176.117 -0.033 0.000 1.124 246 I CA 1.030 62.304 61.300 -0.043 0.000 1.417 246 I CB 0.887 38.858 38.000 -0.049 0.000 1.396 246 I HN 0.679 nan 8.210 nan 0.000 0.571 247 G N 5.324 114.115 108.800 -0.016 0.000 2.660 247 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.321 247 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.321 247 G C 0.424 175.316 174.900 -0.013 0.000 1.246 247 G CA 0.666 45.759 45.100 -0.011 0.000 1.000 247 G HN 0.889 nan 8.290 nan 0.000 0.550 248 D N 1.561 121.952 120.400 -0.016 0.000 2.395 248 D HA 0.567 5.206 4.640 -0.001 0.000 0.226 248 D C 1.922 178.199 176.300 -0.037 0.000 1.146 248 D CA 1.401 55.393 54.000 -0.014 0.000 0.830 248 D CB -0.316 40.482 40.800 -0.004 0.000 0.958 248 D HN 0.862 nan 8.370 nan 0.000 0.501 249 A N 0.938 123.725 122.820 -0.055 0.000 1.884 249 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 249 A C 2.213 179.710 177.584 -0.145 0.000 1.197 249 A CA 1.252 53.237 52.037 -0.088 0.000 0.637 249 A CB -0.872 18.072 19.000 -0.093 0.000 0.827 249 A HN 0.386 nan 8.150 nan 0.000 0.450 250 L N -0.231 120.890 121.223 -0.169 0.000 2.042 250 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 250 L C 2.685 179.336 176.870 -0.365 0.000 1.076 250 L CA 1.715 56.343 54.840 -0.354 0.000 0.749 250 L CB -0.591 41.336 42.059 -0.220 0.000 0.893 250 L HN 0.650 nan 8.230 nan 0.000 0.432 251 N N 0.529 119.189 118.700 -0.065 0.000 2.166 251 N HA -0.249 4.490 4.740 -0.001 0.000 0.186 251 N C 1.882 177.404 175.510 0.019 0.000 1.019 251 N CA 1.329 54.422 53.050 0.070 0.000 0.856 251 N CB 0.091 38.622 38.487 0.073 0.000 0.993 251 N HN 0.307 nan 8.380 nan 0.000 0.426 252 K N 0.680 121.055 120.400 -0.042 0.000 2.026 252 K HA -0.078 4.242 4.320 -0.001 0.000 0.208 252 K C 2.310 178.881 176.600 -0.048 0.000 1.048 252 K CA 0.991 57.257 56.287 -0.035 0.000 0.929 252 K CB -0.036 32.435 32.500 -0.047 0.000 0.713 252 K HN 0.178 nan 8.250 nan 0.000 0.439 253 L N -0.395 120.749 121.223 -0.132 0.000 2.027 253 L HA -0.187 4.153 4.340 -0.001 0.000 0.206 253 L C 2.342 179.192 176.870 -0.033 0.000 1.074 253 L CA 1.403 56.162 54.840 -0.134 0.000 0.745 253 L CB -0.656 41.249 42.059 -0.257 0.000 0.898 253 L HN 0.286 nan 8.230 nan 0.000 0.433 254 Y N -0.215 120.092 120.300 0.011 0.000 2.207 254 Y HA -0.256 4.294 4.550 -0.001 0.000 0.287 254 Y C 2.924 178.831 175.900 0.013 0.000 1.156 254 Y CA 0.900 59.008 58.100 0.014 0.000 1.182 254 Y CB -0.189 38.280 38.460 0.014 0.000 0.979 254 Y HN 0.159 nan 8.280 nan 0.000 0.521 255 S N -0.036 115.762 115.700 0.163 0.000 2.383 255 S HA -0.166 4.303 4.470 -0.001 0.000 0.227 255 S C 2.227 176.867 174.600 0.067 0.000 1.026 255 S CA 0.818 59.075 58.200 0.094 0.000 0.981 255 S CB -0.457 62.782 63.200 0.065 0.000 0.818 255 S HN 0.507 nan 8.310 nan 0.000 0.472 256 A N 0.582 123.434 122.820 0.053 0.000 2.125 256 A HA 0.301 4.621 4.320 -0.001 0.000 0.219 256 A C 1.722 179.335 177.584 0.049 0.000 1.156 256 A CA 1.389 53.448 52.037 0.038 0.000 0.671 256 A CB -0.800 18.212 19.000 0.021 0.000 0.794 256 A HN 1.025 nan 8.150 nan 0.000 0.459 257 G N -1.680 107.165 108.800 0.075 0.000 2.148 257 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.157 257 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.157 257 G C 0.229 175.186 174.900 0.094 0.000 1.012 257 G CA 0.182 45.329 45.100 0.078 0.000 0.677 257 G HN 1.630 nan 8.290 nan 0.000 0.506 258 V N -1.314 118.675 119.914 0.125 0.000 2.811 258 V HA 0.717 4.837 4.120 -0.001 0.000 0.302 258 V C 1.453 177.648 176.094 0.168 0.000 1.063 258 V CA 0.773 63.155 62.300 0.136 0.000 1.088 258 V CB 1.769 33.669 31.823 0.128 0.000 0.982 258 V HN 0.233 nan 8.190 nan 0.000 0.485 259 E N 1.800 122.080 120.200 0.134 0.000 2.152 259 E HA 0.053 4.402 4.350 -0.001 0.000 0.192 259 E C 0.671 177.356 176.600 0.141 0.000 0.983 259 E CA 1.524 57.990 56.400 0.110 0.000 0.818 259 E CB 0.221 29.973 29.700 0.087 0.000 0.758 259 E HN 0.987 nan 8.360 nan 0.000 0.467 260 E N -1.548 118.770 120.200 0.197 0.000 2.401 260 E HA 0.296 4.646 4.350 -0.001 0.000 0.283 260 E C -1.760 174.980 176.600 0.234 0.000 1.053 260 E CA -0.609 55.938 56.400 0.245 0.000 0.842 260 E CB 1.185 31.003 29.700 0.197 0.000 1.222 260 E HN -0.116 nan 8.360 nan 0.000 0.429 261 V N 2.907 122.965 119.914 0.240 0.000 2.495 261 V HA 0.663 4.782 4.120 -0.001 0.000 0.298 261 V C -0.648 175.502 176.094 0.093 0.000 1.031 261 V CA -0.735 61.630 62.300 0.109 0.000 0.871 261 V CB 1.512 33.322 31.823 -0.022 0.000 0.988 261 V HN 0.485 nan 8.190 nan 0.000 0.432 262 V N 3.820 123.762 119.914 0.047 0.000 2.760 262 V HA 1.010 5.129 4.120 -0.001 0.000 0.309 262 V C 0.055 176.101 176.094 -0.080 0.000 1.077 262 V CA 0.469 62.743 62.300 -0.043 0.000 0.910 262 V CB 1.976 33.728 31.823 -0.119 0.000 1.008 262 V HN 1.029 nan 8.190 nan 0.000 0.424 263 G N 3.012 111.744 108.800 -0.112 0.000 3.015 263 G HA2 0.763 4.722 3.960 -0.001 0.000 0.281 263 G HA3 0.763 4.722 3.960 -0.001 0.000 0.281 263 G C -0.352 174.480 174.900 -0.114 0.000 1.386 263 G CA 0.032 45.069 45.100 -0.104 0.000 0.959 263 G HN 1.132 nan 8.290 nan 0.000 0.522 264 T N -2.591 111.913 114.554 -0.085 0.000 2.922 264 T HA 0.461 4.810 4.350 -0.001 0.000 0.281 264 T C 0.091 174.787 174.700 -0.006 0.000 1.005 264 T CA 0.131 62.194 62.100 -0.062 0.000 0.982 264 T CB 1.861 70.690 68.868 -0.066 0.000 1.158 264 T HN 0.465 nan 8.240 nan 0.000 0.566 265 D N -0.305 120.099 120.400 0.006 0.000 2.434 265 D HA 0.061 4.700 4.640 -0.001 0.000 0.232 265 D C 1.519 177.857 176.300 0.064 0.000 1.166 265 D CA 0.033 54.050 54.000 0.028 0.000 0.830 265 D CB -0.611 40.198 40.800 0.015 0.000 0.960 265 D HN 0.685 nan 8.370 nan 0.000 0.497 266 T N -3.598 111.029 114.554 0.121 0.000 3.014 266 T HA -0.001 4.348 4.350 -0.001 0.000 0.263 266 T C 0.306 175.144 174.700 0.230 0.000 1.078 266 T CA 0.212 62.437 62.100 0.208 0.000 1.135 266 T CB -0.388 68.713 68.868 0.387 0.000 0.895 266 T HN 0.271 nan 8.240 nan 0.000 0.480 267 Y N 0.716 121.031 120.300 0.024 0.000 2.332 267 Y HA 0.520 5.070 4.550 -0.001 0.000 0.325 267 Y C -1.045 174.810 175.900 -0.075 0.000 1.054 267 Y CA -1.945 56.101 58.100 -0.089 0.000 1.119 267 Y CB 1.324 39.645 38.460 -0.232 0.000 1.168 267 Y HN 0.070 nan 8.280 nan 0.000 0.439 268 L N 6.522 127.664 121.223 -0.135 0.000 2.534 268 L HA 0.338 4.678 4.340 -0.001 0.000 0.271 268 L C -0.293 176.600 176.870 0.039 0.000 1.178 268 L CA 0.837 55.641 54.840 -0.061 0.000 0.907 268 L CB -0.184 41.796 42.059 -0.131 0.000 1.164 268 L HN 0.696 nan 8.230 nan 0.000 0.482 269 S N 1.920 117.656 115.700 0.061 0.000 2.671 269 S HA 0.452 4.921 4.470 -0.001 0.000 0.277 269 S C 0.379 174.999 174.600 0.034 0.000 1.165 269 S CA -0.741 57.499 58.200 0.066 0.000 0.822 269 S CB 0.941 64.186 63.200 0.076 0.000 1.150 269 S HN 0.615 nan 8.310 nan 0.000 0.479 270 E N -0.056 120.166 120.200 0.037 0.000 2.478 270 E HA 0.017 4.367 4.350 -0.001 0.000 0.198 270 E C 0.981 177.607 176.600 0.043 0.000 1.046 270 E CA 1.034 57.459 56.400 0.041 0.000 0.870 270 E CB -0.077 29.658 29.700 0.058 0.000 0.818 270 E HN 0.587 nan 8.360 nan 0.000 0.527 271 V N -3.028 116.905 119.914 0.031 0.000 3.078 271 V HA 0.244 4.364 4.120 -0.001 0.000 0.344 271 V C 0.323 176.403 176.094 -0.025 0.000 1.409 271 V CA -0.536 61.774 62.300 0.018 0.000 1.146 271 V CB 0.859 32.701 31.823 0.033 0.000 1.126 271 V HN -0.118 nan 8.190 nan 0.000 0.513 272 S N 2.480 118.171 115.700 -0.015 0.000 4.120 272 S HA 0.263 4.732 4.470 -0.001 0.000 0.215 272 S C 1.279 175.847 174.600 -0.053 0.000 1.347 272 S CA -0.180 58.003 58.200 -0.029 0.000 0.889 272 S CB -0.102 63.099 63.200 0.002 0.000 1.585 272 S HN 0.529 nan 8.310 nan 0.000 0.447 273 K N 0.699 121.031 120.400 -0.114 0.000 2.137 273 K HA 0.089 4.409 4.320 -0.001 0.000 0.202 273 K C 0.583 177.090 176.600 -0.154 0.000 1.052 273 K CA 0.587 56.787 56.287 -0.144 0.000 0.961 273 K CB 0.120 32.464 32.500 -0.262 0.000 0.741 273 K HN 0.303 nan 8.250 nan 0.000 0.452 274 V N 1.794 121.589 119.914 -0.199 0.000 2.509 274 V HA 0.114 4.233 4.120 -0.001 0.000 0.284 274 V C 0.336 176.393 176.094 -0.062 0.000 1.047 274 V CA -0.490 61.731 62.300 -0.133 0.000 0.952 274 V CB 1.579 33.306 31.823 -0.160 0.000 0.988 274 V HN 0.096 nan 8.190 nan 0.000 0.469 275 S N 2.466 118.149 115.700 -0.028 0.000 2.578 275 S HA 0.439 4.909 4.470 -0.001 0.000 0.283 275 S C 0.497 175.090 174.600 -0.013 0.000 1.195 275 S CA -0.326 57.867 58.200 -0.012 0.000 1.050 275 S CB 1.648 64.848 63.200 -0.001 0.000 1.012 275 S HN 0.876 nan 8.310 nan 0.000 0.511 276 V N 2.391 122.300 119.914 -0.007 0.000 3.376 276 V HA 0.475 4.595 4.120 -0.001 0.000 0.313 276 V C 1.703 177.790 176.094 -0.012 0.000 1.393 276 V CA 0.472 62.767 62.300 -0.009 0.000 1.125 276 V CB -0.729 31.094 31.823 0.001 0.000 1.037 276 V HN 0.829 nan 8.190 nan 0.000 0.440 277 A N 1.335 124.147 122.820 -0.014 0.000 1.873 277 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 277 A C 2.033 179.598 177.584 -0.032 0.000 1.193 277 A CA 2.534 54.556 52.037 -0.025 0.000 0.629 277 A CB -0.595 18.385 19.000 -0.034 0.000 0.826 277 A HN 0.574 nan 8.150 nan 0.000 0.447 278 E N -0.523 119.660 120.200 -0.029 0.000 2.110 278 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 278 E C 1.967 178.550 176.600 -0.029 0.000 0.988 278 E CA 1.219 57.601 56.400 -0.030 0.000 0.804 278 E CB -0.372 29.314 29.700 -0.023 0.000 0.745 278 E HN 0.360 nan 8.360 nan 0.000 0.458 279 V N 0.732 120.631 119.914 -0.024 0.000 2.343 279 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 279 V C 2.111 178.184 176.094 -0.036 0.000 1.051 279 V CA 1.587 63.872 62.300 -0.026 0.000 1.036 279 V CB -0.414 31.398 31.823 -0.018 0.000 0.654 279 V HN 0.277 nan 8.190 nan 0.000 0.451 280 I N -0.459 120.090 120.570 -0.035 0.000 2.286 280 I HA -0.162 4.008 4.170 -0.001 0.000 0.245 280 I C 2.366 178.453 176.117 -0.050 0.000 1.104 280 I CA 1.018 62.291 61.300 -0.044 0.000 1.397 280 I CB -0.366 37.612 38.000 -0.037 0.000 1.072 280 I HN 0.128 nan 8.210 nan 0.000 0.417 281 V N 0.920 120.807 119.914 -0.045 0.000 2.392 281 V HA -0.308 3.812 4.120 -0.001 0.000 0.249 281 V C 1.856 177.922 176.094 -0.046 0.000 1.059 281 V CA 1.926 64.198 62.300 -0.046 0.000 1.051 281 V CB -0.722 31.074 31.823 -0.046 0.000 0.658 281 V HN 0.435 nan 8.190 nan 0.000 0.455 282 D N -0.127 120.245 120.400 -0.046 0.000 2.269 282 D HA -0.019 4.621 4.640 -0.001 0.000 0.208 282 D C 1.845 178.110 176.300 -0.058 0.000 0.963 282 D CA 0.864 54.836 54.000 -0.047 0.000 0.864 282 D CB 0.063 40.838 40.800 -0.042 0.000 0.936 282 D HN 0.394 nan 8.370 nan 0.000 0.505 283 L N 0.147 121.330 121.223 -0.068 0.000 2.567 283 L HA 0.151 4.491 4.340 -0.001 0.000 0.225 283 L C 1.136 177.958 176.870 -0.080 0.000 1.119 283 L CA -0.001 54.787 54.840 -0.087 0.000 0.871 283 L CB 0.104 42.099 42.059 -0.108 0.000 1.036 283 L HN -0.110 nan 8.230 nan 0.000 0.459 284 L N 0.000 121.184 121.223 -0.064 0.000 2.949 284 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 284 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 284 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502