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 1jws_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFDA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.520 176.600 -0.134 0.000 1.382 3 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 3 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 4 E N 0.138 120.221 120.200 -0.195 0.000 2.406 4 E HA 0.162 4.510 4.350 -0.003 0.000 0.204 4 E C -0.328 175.845 176.600 -0.712 0.000 0.820 4 E CA -0.046 56.097 56.400 -0.429 0.000 1.136 4 E CB 0.766 30.215 29.700 -0.419 0.000 1.129 4 E HN 0.345 nan 8.360 nan 0.000 0.530 5 H N -0.708 118.317 119.070 -0.075 0.000 3.012 5 H HA 0.450 5.004 4.556 -0.003 0.000 0.367 5 H C -1.135 174.093 175.328 -0.166 0.000 1.211 5 H CA -0.627 55.312 56.048 -0.182 0.000 1.139 5 H CB 1.996 31.684 29.762 -0.122 0.000 1.838 5 H HN -0.175 nan 8.280 nan 0.000 0.550 6 V N 3.112 122.948 119.914 -0.130 0.000 2.569 6 V HA 0.285 4.403 4.120 -0.003 0.000 0.301 6 V C -0.406 175.627 176.094 -0.101 0.000 1.044 6 V CA -0.561 61.684 62.300 -0.091 0.000 0.874 6 V CB 1.943 33.710 31.823 -0.094 0.000 1.002 6 V HN 0.448 nan 8.190 nan 0.000 0.424 7 I N 5.954 126.528 120.570 0.007 0.000 2.339 7 I HA 0.551 4.719 4.170 -0.003 0.000 0.290 7 I C -0.591 175.502 176.117 -0.040 0.000 0.994 7 I CA -0.002 61.343 61.300 0.075 0.000 1.191 7 I CB 1.532 39.657 38.000 0.209 0.000 1.343 7 I HN 0.413 nan 8.210 nan 0.000 0.458 8 I N 5.634 126.130 120.570 -0.123 0.000 2.433 8 I HA 0.349 4.518 4.170 -0.003 0.000 0.292 8 I C -0.101 175.687 176.117 -0.548 0.000 1.001 8 I CA -0.493 60.653 61.300 -0.257 0.000 1.119 8 I CB 1.667 39.558 38.000 -0.181 0.000 1.289 8 I HN 0.481 nan 8.210 nan 0.000 0.438 9 Q N 5.354 124.709 119.800 -0.740 0.000 2.360 9 Q HA 0.767 5.106 4.340 -0.003 0.000 0.254 9 Q C -1.175 174.429 176.000 -0.660 0.000 0.975 9 Q CA -0.628 54.479 55.803 -1.159 0.000 0.912 9 Q CB 1.128 29.184 28.738 -1.138 0.000 1.212 9 Q HN 0.827 nan 8.270 nan 0.000 0.452 10 A N 4.872 127.342 122.820 -0.585 0.000 2.331 10 A HA 0.609 4.928 4.320 -0.003 0.000 0.320 10 A C -1.038 176.370 177.584 -0.293 0.000 1.138 10 A CA -0.660 51.186 52.037 -0.318 0.000 0.790 10 A CB 0.958 19.868 19.000 -0.150 0.000 1.206 10 A HN 0.872 nan 8.150 nan 0.000 0.470 11 E N 0.876 120.986 120.200 -0.150 0.000 2.433 11 E HA 0.855 5.203 4.350 -0.003 0.000 0.273 11 E C -1.141 175.552 176.600 0.155 0.000 0.950 11 E CA -0.751 55.611 56.400 -0.064 0.000 0.796 11 E CB 2.184 31.857 29.700 -0.046 0.000 1.330 11 E HN 0.983 nan 8.360 nan 0.000 0.455 12 F N -1.262 118.754 119.950 0.111 0.000 2.770 12 F HA 0.638 5.164 4.527 -0.003 0.000 0.313 12 F C -2.390 173.522 175.800 0.186 0.000 1.154 12 F CA -1.229 56.847 58.000 0.127 0.000 0.923 12 F CB 1.059 40.131 39.000 0.120 0.000 1.301 12 F HN 0.557 nan 8.300 nan 0.000 0.449 13 Y N 2.710 123.281 120.300 0.452 0.000 2.457 13 Y HA 0.777 5.325 4.550 -0.003 0.000 0.343 13 Y C -2.181 173.920 175.900 0.336 0.000 0.994 13 Y CA -1.388 56.895 58.100 0.304 0.000 1.031 13 Y CB 2.005 40.551 38.460 0.143 0.000 1.246 13 Y HN 0.966 nan 8.280 nan 0.000 0.449 14 L N 6.047 127.058 121.223 -0.353 0.000 2.385 14 L HA 0.619 4.957 4.340 -0.003 0.000 0.273 14 L C -1.795 174.877 176.870 -0.331 0.000 0.990 14 L CA -0.392 54.322 54.840 -0.209 0.000 0.821 14 L CB 1.648 43.641 42.059 -0.110 0.000 1.279 14 L HN 0.720 nan 8.230 nan 0.000 0.412 15 N N 4.559 123.206 118.700 -0.087 0.000 2.361 15 N HA 0.619 5.357 4.740 -0.003 0.000 0.302 15 N C -2.152 173.355 175.510 -0.006 0.000 1.074 15 N CA -1.371 51.673 53.050 -0.009 0.000 0.850 15 N CB 2.149 40.698 38.487 0.103 0.000 1.228 15 N HN 0.498 nan 8.380 nan 0.000 0.491 16 P HA 0.225 nan 4.420 nan 0.000 0.262 16 P C -0.559 176.746 177.300 0.007 0.000 1.304 16 P CA 0.153 63.262 63.100 0.015 0.000 0.859 16 P CB 0.490 32.197 31.700 0.013 0.000 1.310 17 D N 1.238 121.637 120.400 -0.001 0.000 2.309 17 D HA -0.160 4.478 4.640 -0.003 0.000 0.212 17 D C 0.715 176.997 176.300 -0.030 0.000 0.968 17 D CA 0.720 54.730 54.000 0.017 0.000 0.882 17 D CB -0.609 40.221 40.800 0.049 0.000 0.918 17 D HN 0.395 nan 8.370 nan 0.000 0.503 18 Q N -0.817 118.905 119.800 -0.130 0.000 2.447 18 Q HA -0.203 4.135 4.340 -0.003 0.000 0.348 18 Q C -0.953 174.943 176.000 -0.174 0.000 1.421 18 Q CA 0.340 56.017 55.803 -0.210 0.000 0.978 18 Q CB -2.537 26.254 28.738 0.088 0.000 1.191 18 Q HN 0.090 nan 8.270 nan 0.000 0.371 19 S N -0.368 115.165 115.700 -0.278 0.000 2.621 19 S HA 0.971 5.439 4.470 -0.003 0.000 0.302 19 S C 0.205 174.735 174.600 -0.116 0.000 1.093 19 S CA -0.186 57.971 58.200 -0.072 0.000 1.017 19 S CB 2.110 65.350 63.200 0.067 0.000 1.077 19 S HN 0.712 nan 8.310 nan 0.000 0.517 20 G N 0.288 109.041 108.800 -0.080 0.000 2.692 20 G HA2 0.652 4.610 3.960 -0.003 0.000 0.291 20 G HA3 0.652 4.610 3.960 -0.003 0.000 0.291 20 G C -1.916 172.680 174.900 -0.506 0.000 1.423 20 G CA -0.501 44.448 45.100 -0.252 0.000 0.843 20 G HN 0.598 nan 8.290 nan 0.000 0.486 21 E N -0.833 118.897 120.200 -0.783 0.000 2.392 21 E HA 0.648 4.997 4.350 -0.003 0.000 0.279 21 E C -2.273 174.235 176.600 -0.153 0.000 0.964 21 E CA -0.825 55.283 56.400 -0.487 0.000 0.777 21 E CB 2.653 31.936 29.700 -0.695 0.000 1.249 21 E HN 0.401 nan 8.360 nan 0.000 0.449 22 F N 4.572 124.460 119.950 -0.103 0.000 2.689 22 F HA 0.506 5.031 4.527 -0.003 0.000 0.332 22 F C -1.736 174.055 175.800 -0.015 0.000 1.209 22 F CA -0.374 57.612 58.000 -0.024 0.000 1.028 22 F CB 1.206 40.241 39.000 0.057 0.000 1.291 22 F HN 0.540 nan 8.300 nan 0.000 0.500 23 M N 4.372 123.794 119.600 -0.297 0.000 2.578 23 M HA 0.691 5.169 4.480 -0.003 0.000 0.276 23 M C -2.300 173.702 176.300 -0.496 0.000 1.245 23 M CA -0.499 54.643 55.300 -0.264 0.000 0.871 23 M CB 2.160 34.715 32.600 -0.074 0.000 1.722 23 M HN 0.274 nan 8.290 nan 0.000 0.473 24 F N 0.703 120.136 119.950 -0.861 0.000 2.470 24 F HA 0.768 5.293 4.527 -0.003 0.000 0.329 24 F C -0.450 175.164 175.800 -0.310 0.000 1.072 24 F CA -0.122 57.505 58.000 -0.621 0.000 0.989 24 F CB 1.561 40.099 39.000 -0.770 0.000 1.193 24 F HN 0.743 nan 8.300 nan 0.000 0.481 25 D N 1.912 122.300 120.400 -0.020 0.000 2.964 25 D HA 0.186 4.824 4.640 -0.003 0.000 0.234 25 D C -1.987 174.404 176.300 0.152 0.000 1.223 25 D CA -0.236 53.800 54.000 0.060 0.000 0.889 25 D CB 1.767 42.560 40.800 -0.013 0.000 1.609 25 D HN 0.320 nan 8.370 nan 0.000 0.523 26 F N 3.454 123.434 119.950 0.049 0.000 2.403 26 F HA 0.261 4.787 4.527 -0.003 0.000 0.355 26 F C -0.002 175.837 175.800 0.066 0.000 1.119 26 F CA -0.568 57.461 58.000 0.049 0.000 1.007 26 F CB 0.655 39.670 39.000 0.025 0.000 1.194 26 F HN 0.268 nan 8.300 nan 0.000 0.443 27 D N 4.880 124.976 120.400 -0.507 0.000 2.692 27 D HA -0.203 4.435 4.640 -0.003 0.000 0.233 27 D C 1.247 177.511 176.300 -0.060 0.000 1.172 27 D CA 1.761 55.568 54.000 -0.322 0.000 0.636 27 D CB -0.997 39.548 40.800 -0.425 0.000 1.028 27 D HN 1.188 nan 8.370 nan 0.000 0.419 28 G N -0.734 108.063 108.800 -0.006 0.000 2.284 28 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.230 28 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.230 28 G C -0.070 174.904 174.900 0.123 0.000 1.021 28 G CA 0.231 45.371 45.100 0.067 0.000 0.619 28 G HN 0.450 nan 8.290 nan 0.000 0.510 29 D N 1.468 121.960 120.400 0.153 0.000 2.210 29 D HA 0.399 5.037 4.640 -0.003 0.000 0.249 29 D C 0.362 176.785 176.300 0.206 0.000 1.078 29 D CA -0.238 53.871 54.000 0.183 0.000 0.875 29 D CB 1.537 42.469 40.800 0.219 0.000 1.175 29 D HN 0.537 nan 8.370 nan 0.000 0.440 30 E N 2.335 122.647 120.200 0.187 0.000 2.376 30 E HA 0.020 4.369 4.350 -0.003 0.000 0.266 30 E C 0.556 177.316 176.600 0.268 0.000 1.009 30 E CA -0.169 56.343 56.400 0.187 0.000 0.902 30 E CB 0.681 30.491 29.700 0.183 0.000 0.972 30 E HN 0.443 nan 8.360 nan 0.000 0.439 31 I N 4.558 125.264 120.570 0.227 0.000 2.628 31 I HA 0.091 4.259 4.170 -0.003 0.000 0.255 31 I C 0.294 176.719 176.117 0.513 0.000 1.119 31 I CA 0.397 61.906 61.300 0.348 0.000 1.448 31 I CB 0.094 38.264 38.000 0.284 0.000 1.133 31 I HN 0.514 nan 8.210 nan 0.000 0.438 32 F N -0.496 119.531 119.950 0.129 0.000 2.944 32 F HA 0.439 4.964 4.527 -0.003 0.000 0.324 32 F C -1.200 174.602 175.800 0.003 0.000 1.151 32 F CA -1.260 56.692 58.000 -0.081 0.000 0.883 32 F CB 0.728 39.375 39.000 -0.588 0.000 1.341 32 F HN -0.025 nan 8.300 nan 0.000 0.456 33 H N -0.490 118.678 119.070 0.163 0.000 3.037 33 H HA 0.764 5.318 4.556 -0.003 0.000 0.355 33 H C -2.152 173.304 175.328 0.213 0.000 1.263 33 H CA -1.098 55.026 56.048 0.128 0.000 1.129 33 H CB 1.451 31.254 29.762 0.068 0.000 1.861 33 H HN 0.723 nan 8.280 nan 0.000 0.546 34 V N 1.600 121.735 119.914 0.369 0.000 2.539 34 V HA 0.059 4.177 4.120 -0.003 0.000 0.292 34 V C 0.384 176.631 176.094 0.254 0.000 1.045 34 V CA -0.435 61.990 62.300 0.210 0.000 0.945 34 V CB 1.421 33.339 31.823 0.159 0.000 0.993 34 V HN 0.768 nan 8.190 nan 0.000 0.464 35 D N 4.532 125.015 120.400 0.138 0.000 2.339 35 D HA 0.135 4.773 4.640 -0.003 0.000 0.241 35 D C 0.925 177.285 176.300 0.101 0.000 1.183 35 D CA -0.369 53.718 54.000 0.146 0.000 0.859 35 D CB 1.320 42.172 40.800 0.086 0.000 1.067 35 D HN 0.334 nan 8.370 nan 0.000 0.484 36 M N 3.004 122.666 119.600 0.104 0.000 2.296 36 M HA -0.083 4.395 4.480 -0.003 0.000 0.265 36 M C 1.742 178.079 176.300 0.062 0.000 1.064 36 M CA 0.670 56.017 55.300 0.077 0.000 1.109 36 M CB -1.046 31.601 32.600 0.079 0.000 1.396 36 M HN 0.480 nan 8.290 nan 0.000 0.430 37 A N 0.733 123.591 122.820 0.063 0.000 1.861 37 A HA -0.053 4.265 4.320 -0.003 0.000 0.212 37 A C 2.193 179.800 177.584 0.040 0.000 1.199 37 A CA 0.913 52.981 52.037 0.051 0.000 0.613 37 A CB -0.250 18.782 19.000 0.053 0.000 0.846 37 A HN 0.429 nan 8.150 nan 0.000 0.446 38 K N -0.241 120.183 120.400 0.040 0.000 2.418 38 K HA 0.049 4.367 4.320 -0.003 0.000 0.195 38 K C -0.514 176.098 176.600 0.019 0.000 1.035 38 K CA 0.484 56.787 56.287 0.028 0.000 1.003 38 K CB 0.014 32.531 32.500 0.028 0.000 0.793 38 K HN 0.421 nan 8.250 nan 0.000 0.494 39 K N 1.900 122.314 120.400 0.023 0.000 3.244 39 K HA -0.196 4.122 4.320 -0.003 0.000 0.270 39 K C -0.989 175.609 176.600 -0.002 0.000 1.016 39 K CA 0.923 57.215 56.287 0.009 0.000 0.754 39 K CB -1.773 30.726 32.500 -0.001 0.000 1.326 39 K HN 0.545 nan 8.250 nan 0.000 0.465 40 E N -1.354 118.847 120.200 0.002 0.000 2.372 40 E HA 0.318 4.666 4.350 -0.003 0.000 0.279 40 E C -0.951 175.618 176.600 -0.051 0.000 0.946 40 E CA -1.166 55.224 56.400 -0.017 0.000 0.769 40 E CB 1.337 31.032 29.700 -0.009 0.000 1.230 40 E HN -0.009 nan 8.360 nan 0.000 0.442 41 T N 1.404 115.899 114.554 -0.098 0.000 2.853 41 T HA 0.247 4.595 4.350 -0.003 0.000 0.298 41 T C -0.031 174.442 174.700 -0.379 0.000 0.978 41 T CA -0.337 61.586 62.100 -0.295 0.000 1.152 41 T CB 0.575 69.130 68.868 -0.522 0.000 0.914 41 T HN 0.454 nan 8.240 nan 0.000 0.539 42 V N 3.688 123.316 119.914 -0.475 0.000 2.407 42 V HA 0.643 4.761 4.120 -0.003 0.000 0.291 42 V C -1.227 174.638 176.094 -0.382 0.000 1.018 42 V CA -1.266 60.814 62.300 -0.367 0.000 0.842 42 V CB 0.633 32.246 31.823 -0.350 0.000 0.996 42 V HN 0.863 nan 8.190 nan 0.000 0.426 43 W N 4.476 125.775 121.300 -0.001 0.000 2.261 43 W HA 0.628 5.286 4.660 -0.003 0.000 0.323 43 W C 1.490 178.068 176.519 0.097 0.000 1.243 43 W CA -0.526 56.895 57.345 0.128 0.000 1.210 43 W CB 0.927 30.457 29.460 0.117 0.000 1.149 43 W HN 0.677 nan 8.180 nan 0.000 0.562 44 R N 1.569 122.314 120.500 0.409 0.000 2.105 44 R HA 0.016 4.354 4.340 -0.003 0.000 0.239 44 R C -0.059 176.259 176.300 0.030 0.000 1.135 44 R CA 1.468 57.710 56.100 0.236 0.000 0.967 44 R CB -0.411 30.077 30.300 0.313 0.000 0.861 44 R HN 0.528 nan 8.270 nan 0.000 0.442 45 L N 0.873 121.990 121.223 -0.177 0.000 2.376 45 L HA 0.247 4.585 4.340 -0.003 0.000 0.275 45 L C 0.985 177.614 176.870 -0.403 0.000 0.987 45 L CA -0.677 53.875 54.840 -0.480 0.000 0.828 45 L CB 1.771 43.228 42.059 -1.003 0.000 1.249 45 L HN 0.165 nan 8.230 nan 0.000 0.409 46 E N 3.360 123.420 120.200 -0.235 0.000 2.136 46 E HA -0.301 4.047 4.350 -0.003 0.000 0.208 46 E C 1.293 177.704 176.600 -0.316 0.000 1.035 46 E CA 2.735 59.021 56.400 -0.191 0.000 0.838 46 E CB 0.284 29.888 29.700 -0.159 0.000 0.748 46 E HN 0.851 nan 8.360 nan 0.000 0.459 47 E N -0.404 119.559 120.200 -0.395 0.000 2.070 47 E HA -0.213 4.135 4.350 -0.003 0.000 0.197 47 E C 2.185 178.439 176.600 -0.577 0.000 1.004 47 E CA 1.532 57.652 56.400 -0.467 0.000 0.805 47 E CB -0.756 28.754 29.700 -0.317 0.000 0.744 47 E HN 0.241 nan 8.360 nan 0.000 0.451 48 F N 1.769 121.476 119.950 -0.404 0.000 2.120 48 F HA -0.081 4.445 4.527 -0.002 0.000 0.300 48 F C 2.671 177.799 175.800 -1.121 0.000 1.095 48 F CA 1.189 58.894 58.000 -0.492 0.000 1.249 48 F CB -1.516 37.404 39.000 -0.133 0.000 0.995 48 F HN 0.169 nan 8.300 nan 0.000 0.480 49 G N -0.484 107.598 108.800 -1.196 0.000 2.501 49 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.220 49 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.220 49 G C 1.825 176.231 174.900 -0.824 0.000 1.114 49 G CA 0.410 44.582 45.100 -1.546 0.000 0.757 49 G HN 0.316 nan 8.290 nan 0.000 0.559 50 R N -1.166 118.870 120.500 -0.774 0.000 2.280 50 R HA 0.185 4.523 4.340 -0.003 0.000 0.195 50 R C 1.158 177.156 176.300 -0.502 0.000 0.935 50 R CA 0.200 55.917 56.100 -0.638 0.000 1.033 50 R CB 0.050 29.911 30.300 -0.732 0.000 0.964 50 R HN 0.400 nan 8.270 nan 0.000 0.489 51 F N -0.557 119.227 119.950 -0.278 0.000 2.717 51 F HA 0.426 4.952 4.527 -0.002 0.000 0.297 51 F C 0.769 176.434 175.800 -0.224 0.000 1.113 51 F CA -0.715 57.161 58.000 -0.206 0.000 1.319 51 F CB 0.390 39.297 39.000 -0.154 0.000 1.097 51 F HN -0.152 nan 8.300 nan 0.000 0.595 52 A N -0.534 122.154 122.820 -0.220 0.000 2.588 52 A HA 0.784 5.103 4.320 -0.003 0.000 0.290 52 A C -0.578 176.918 177.584 -0.146 0.000 1.136 52 A CA -0.043 51.908 52.037 -0.142 0.000 0.681 52 A CB 1.043 20.013 19.000 -0.050 0.000 1.282 52 A HN 0.055 nan 8.150 nan 0.000 0.421 53 S N -0.845 114.932 115.700 0.128 0.000 2.685 53 S HA 0.891 5.360 4.470 -0.003 0.000 0.282 53 S C -1.231 173.536 174.600 0.278 0.000 1.159 53 S CA -0.570 57.801 58.200 0.285 0.000 0.833 53 S CB 1.656 64.919 63.200 0.105 0.000 1.151 53 S HN 1.891 nan 8.310 nan 0.000 0.485 54 F N 0.669 120.590 119.950 -0.048 0.000 2.604 54 F HA 0.445 4.970 4.527 -0.003 0.000 0.316 54 F C -0.659 175.039 175.800 -0.170 0.000 1.136 54 F CA -0.553 57.309 58.000 -0.229 0.000 0.989 54 F CB 1.880 40.491 39.000 -0.648 0.000 1.258 54 F HN 0.879 nan 8.300 nan 0.000 0.451 55 E N 5.130 124.775 120.200 -0.926 0.000 1.791 55 E HA 0.343 4.692 4.350 -0.003 0.000 0.263 55 E C 0.817 176.977 176.600 -0.734 0.000 1.213 55 E CA 0.412 56.429 56.400 -0.637 0.000 0.991 55 E CB 0.729 30.132 29.700 -0.495 0.000 1.068 55 E HN 0.852 nan 8.360 nan 0.000 0.417 56 A N 3.921 126.562 122.820 -0.299 0.000 1.903 56 A HA -0.316 4.002 4.320 -0.003 0.000 0.219 56 A C 2.037 179.546 177.584 -0.124 0.000 1.191 56 A CA 1.870 53.875 52.037 -0.054 0.000 0.638 56 A CB -0.430 18.566 19.000 -0.006 0.000 0.823 56 A HN 0.658 nan 8.150 nan 0.000 0.451 57 Q N -0.237 119.480 119.800 -0.139 0.000 2.290 57 Q HA -0.145 4.193 4.340 -0.003 0.000 0.211 57 Q C 1.774 177.699 176.000 -0.126 0.000 0.991 57 Q CA 2.077 57.815 55.803 -0.110 0.000 0.893 57 Q CB -0.902 27.777 28.738 -0.098 0.000 0.913 57 Q HN 0.601 nan 8.270 nan 0.000 0.428 58 G N -0.873 107.809 108.800 -0.196 0.000 2.421 58 G HA2 -0.082 3.877 3.960 -0.003 0.000 0.217 58 G HA3 -0.082 3.877 3.960 -0.003 0.000 0.217 58 G C 1.411 176.224 174.900 -0.145 0.000 1.143 58 G CA 0.569 45.569 45.100 -0.167 0.000 0.784 58 G HN 0.495 nan 8.290 nan 0.000 0.541 59 A N 1.011 123.682 122.820 -0.248 0.000 1.978 59 A HA 0.040 4.358 4.320 -0.003 0.000 0.220 59 A C 2.291 179.790 177.584 -0.142 0.000 1.170 59 A CA 1.065 52.824 52.037 -0.464 0.000 0.636 59 A CB -0.321 18.079 19.000 -1.001 0.000 0.810 59 A HN 0.278 nan 8.150 nan 0.000 0.448 60 L N -0.699 120.474 121.223 -0.083 0.000 2.127 60 L HA -0.222 4.116 4.340 -0.003 0.000 0.211 60 L C 2.943 179.813 176.870 -0.001 0.000 1.089 60 L CA 1.996 56.826 54.840 -0.017 0.000 0.757 60 L CB -1.778 40.272 42.059 -0.015 0.000 0.899 60 L HN 0.484 nan 8.230 nan 0.000 0.434 61 A N -0.040 122.774 122.820 -0.010 0.000 1.873 61 A HA -0.205 4.113 4.320 -0.003 0.000 0.215 61 A C 2.125 179.730 177.584 0.034 0.000 1.186 61 A CA 1.681 53.721 52.037 0.005 0.000 0.616 61 A CB -0.523 18.477 19.000 0.001 0.000 0.823 61 A HN 0.389 nan 8.150 nan 0.000 0.442 62 N N 0.286 119.032 118.700 0.076 0.000 2.104 62 N HA -0.117 4.621 4.740 -0.003 0.000 0.190 62 N C 1.462 177.035 175.510 0.105 0.000 1.024 62 N CA 1.439 54.566 53.050 0.130 0.000 0.853 62 N CB -0.329 38.320 38.487 0.271 0.000 1.008 62 N HN 0.393 nan 8.380 nan 0.000 0.424 63 I N 0.690 121.324 120.570 0.107 0.000 2.361 63 I HA -0.147 4.021 4.170 -0.003 0.000 0.251 63 I C 2.100 178.199 176.117 -0.030 0.000 1.133 63 I CA 0.646 61.993 61.300 0.079 0.000 1.413 63 I CB -1.513 36.550 38.000 0.105 0.000 1.073 63 I HN 0.044 nan 8.210 nan 0.000 0.424 64 A N 0.837 123.636 122.820 -0.034 0.000 1.855 64 A HA -0.121 4.197 4.320 -0.003 0.000 0.215 64 A C 2.540 180.067 177.584 -0.095 0.000 1.191 64 A CA 1.659 53.644 52.037 -0.086 0.000 0.613 64 A CB -0.979 17.995 19.000 -0.045 0.000 0.829 64 A HN 0.211 nan 8.150 nan 0.000 0.442 65 V N 0.951 120.842 119.914 -0.038 0.000 2.332 65 V HA -0.287 3.831 4.120 -0.003 0.000 0.248 65 V C 2.197 178.269 176.094 -0.036 0.000 1.055 65 V CA 2.338 64.623 62.300 -0.025 0.000 1.038 65 V CB -0.894 30.935 31.823 0.010 0.000 0.651 65 V HN 0.517 nan 8.190 nan 0.000 0.450 66 D N -0.096 120.292 120.400 -0.021 0.000 2.116 66 D HA -0.226 4.413 4.640 -0.003 0.000 0.193 66 D C 2.142 178.398 176.300 -0.074 0.000 0.998 66 D CA 1.799 55.801 54.000 0.003 0.000 0.836 66 D CB -0.187 40.661 40.800 0.079 0.000 0.951 66 D HN 0.491 nan 8.370 nan 0.000 0.449 67 K N 0.920 121.132 120.400 -0.313 0.000 1.991 67 K HA -0.159 4.160 4.320 -0.003 0.000 0.212 67 K C 2.147 178.626 176.600 -0.202 0.000 1.049 67 K CA 1.560 57.509 56.287 -0.564 0.000 0.932 67 K CB -0.170 31.782 32.500 -0.913 0.000 0.717 67 K HN 0.001 nan 8.250 nan 0.000 0.441 68 A N 1.696 124.426 122.820 -0.149 0.000 1.903 68 A HA -0.273 4.045 4.320 -0.003 0.000 0.219 68 A C 1.872 179.433 177.584 -0.038 0.000 1.191 68 A CA 2.264 54.258 52.037 -0.071 0.000 0.638 68 A CB -0.982 17.986 19.000 -0.054 0.000 0.823 68 A HN 0.496 nan 8.150 nan 0.000 0.451 69 N N -0.409 118.274 118.700 -0.029 0.000 2.069 69 N HA -0.145 4.593 4.740 -0.003 0.000 0.191 69 N C 1.547 177.060 175.510 0.005 0.000 1.031 69 N CA 1.494 54.539 53.050 -0.007 0.000 0.852 69 N CB -0.637 37.853 38.487 0.005 0.000 1.018 69 N HN 0.438 nan 8.380 nan 0.000 0.423 70 L N 1.841 123.084 121.223 0.033 0.000 2.042 70 L HA -0.151 4.188 4.340 -0.003 0.000 0.210 70 L C 1.879 178.768 176.870 0.032 0.000 1.076 70 L CA 1.711 56.592 54.840 0.068 0.000 0.749 70 L CB -0.489 41.678 42.059 0.180 0.000 0.893 70 L HN 0.100 nan 8.230 nan 0.000 0.432 71 E N 0.072 120.286 120.200 0.023 0.000 2.038 71 E HA -0.267 4.081 4.350 -0.003 0.000 0.195 71 E C 2.374 178.949 176.600 -0.042 0.000 1.000 71 E CA 1.998 58.404 56.400 0.008 0.000 0.803 71 E CB -0.595 29.113 29.700 0.014 0.000 0.750 71 E HN 0.596 nan 8.360 nan 0.000 0.448 72 I N 0.807 121.355 120.570 -0.036 0.000 2.118 72 I HA -0.324 3.845 4.170 -0.003 0.000 0.241 72 I C 2.609 178.676 176.117 -0.082 0.000 1.070 72 I CA 1.209 62.478 61.300 -0.051 0.000 1.327 72 I CB -0.271 37.710 38.000 -0.031 0.000 1.034 72 I HN 0.124 nan 8.210 nan 0.000 0.405 73 M N -0.176 119.385 119.600 -0.065 0.000 2.086 73 M HA -0.173 4.305 4.480 -0.003 0.000 0.261 73 M C 2.462 178.682 176.300 -0.134 0.000 1.067 73 M CA 1.966 57.221 55.300 -0.075 0.000 1.116 73 M CB -1.595 30.982 32.600 -0.040 0.000 1.348 73 M HN 0.259 nan 8.290 nan 0.000 0.407 74 T N 0.498 114.963 114.554 -0.148 0.000 2.665 74 T HA -0.224 4.124 4.350 -0.003 0.000 0.268 74 T C 1.903 176.249 174.700 -0.589 0.000 1.035 74 T CA 1.912 63.862 62.100 -0.251 0.000 1.151 74 T CB -0.212 68.556 68.868 -0.165 0.000 0.862 74 T HN 0.386 nan 8.240 nan 0.000 0.438 75 K N 1.096 121.147 120.400 -0.582 0.000 2.025 75 K HA -0.108 4.210 4.320 -0.003 0.000 0.207 75 K C 2.424 178.795 176.600 -0.381 0.000 1.049 75 K CA 1.140 56.998 56.287 -0.715 0.000 0.933 75 K CB -0.087 32.234 32.500 -0.298 0.000 0.714 75 K HN 0.366 nan 8.250 nan 0.000 0.438 76 R N 0.495 120.869 120.500 -0.209 0.000 2.339 76 R HA 0.001 4.339 4.340 -0.003 0.000 0.199 76 R C 1.359 177.601 176.300 -0.097 0.000 1.018 76 R CA 1.265 57.295 56.100 -0.115 0.000 1.036 76 R CB -0.126 30.132 30.300 -0.069 0.000 0.899 76 R HN 0.122 nan 8.270 nan 0.000 0.473 77 S N 0.363 115.982 115.700 -0.136 0.000 2.577 77 S HA 0.073 4.541 4.470 -0.003 0.000 0.219 77 S C 0.051 174.622 174.600 -0.049 0.000 0.962 77 S CA -0.532 57.622 58.200 -0.077 0.000 0.921 77 S CB -0.180 62.977 63.200 -0.071 0.000 0.789 77 S HN 0.403 nan 8.310 nan 0.000 0.497 78 N N 1.278 119.938 118.700 -0.066 0.000 2.758 78 N HA -0.204 4.534 4.740 -0.003 0.000 0.248 78 N C -1.077 174.574 175.510 0.234 0.000 1.076 78 N CA 1.043 54.159 53.050 0.110 0.000 0.696 78 N CB -2.307 36.238 38.487 0.098 0.000 0.979 78 N HN 0.666 nan 8.380 nan 0.000 0.550 79 Y N -2.839 117.461 120.300 0.001 0.000 3.037 79 Y HA -0.266 4.282 4.550 -0.003 0.000 0.204 79 Y C 0.620 176.516 175.900 -0.006 0.000 1.275 79 Y CA 0.975 59.075 58.100 -0.001 0.000 1.066 79 Y CB -2.617 35.840 38.460 -0.004 0.000 1.305 79 Y HN 0.083 nan 8.280 nan 0.000 0.499 80 T N 3.480 118.071 114.554 0.061 0.000 2.738 80 T HA 0.256 4.604 4.350 -0.003 0.000 0.293 80 T C -1.124 173.596 174.700 0.033 0.000 0.913 80 T CA -0.994 61.131 62.100 0.042 0.000 1.103 80 T CB 0.694 69.572 68.868 0.016 0.000 0.880 80 T HN 0.224 nan 8.240 nan 0.000 0.526 81 P HA 0.297 nan 4.420 nan 0.000 0.272 81 P C -0.083 177.223 177.300 0.010 0.000 1.240 81 P CA -0.740 62.369 63.100 0.014 0.000 0.791 81 P CB 0.750 32.447 31.700 -0.006 0.000 0.978 82 I N 0.288 120.862 120.570 0.008 0.000 2.474 82 I HA 0.104 4.272 4.170 -0.003 0.000 0.287 82 I C -0.039 176.097 176.117 0.031 0.000 1.048 82 I CA 0.303 61.617 61.300 0.024 0.000 1.383 82 I CB 0.594 38.616 38.000 0.036 0.000 1.412 82 I HN 0.210 nan 8.210 nan 0.000 0.531 83 T N 7.200 121.780 114.554 0.043 0.000 2.729 83 T HA 0.245 4.594 4.350 -0.003 0.000 0.296 83 T C -0.032 174.725 174.700 0.095 0.000 0.928 83 T CA -0.458 61.673 62.100 0.052 0.000 1.045 83 T CB -0.408 68.485 68.868 0.041 0.000 0.902 83 T HN 0.528 nan 8.240 nan 0.000 0.500 84 N N 2.523 121.296 118.700 0.121 0.000 2.458 84 N HA 0.151 4.889 4.740 -0.003 0.000 0.258 84 N C -0.569 175.069 175.510 0.213 0.000 1.219 84 N CA -0.055 53.127 53.050 0.219 0.000 0.902 84 N CB 0.756 39.389 38.487 0.244 0.000 1.076 84 N HN 0.277 nan 8.380 nan 0.000 0.455 85 V N 4.262 124.340 119.914 0.274 0.000 2.443 85 V HA 0.315 4.433 4.120 -0.003 0.000 0.293 85 V C -2.086 174.084 176.094 0.126 0.000 1.021 85 V CA -1.625 60.773 62.300 0.164 0.000 0.848 85 V CB 2.112 33.996 31.823 0.103 0.000 0.998 85 V HN 0.587 nan 8.190 nan 0.000 0.424 86 P HA 0.230 nan 4.420 nan 0.000 0.271 86 P C -2.700 174.545 177.300 -0.093 0.000 1.216 86 P CA -1.288 61.797 63.100 -0.025 0.000 0.776 86 P CB 0.498 32.219 31.700 0.035 0.000 0.881 87 P HA 0.259 nan 4.420 nan 0.000 0.282 87 P C -0.392 176.866 177.300 -0.070 0.000 1.249 87 P CA -0.224 62.809 63.100 -0.113 0.000 0.806 87 P CB 1.161 32.625 31.700 -0.394 0.000 0.984 88 E N 0.753 120.946 120.200 -0.011 0.000 2.200 88 E HA 0.340 4.689 4.350 -0.003 0.000 0.283 88 E C -0.686 175.895 176.600 -0.032 0.000 1.015 88 E CA -0.729 55.659 56.400 -0.020 0.000 0.819 88 E CB 1.131 30.827 29.700 -0.007 0.000 1.081 88 E HN 0.204 nan 8.360 nan 0.000 0.397 89 V N 3.215 123.102 119.914 -0.045 0.000 2.555 89 V HA 0.443 4.561 4.120 -0.003 0.000 0.302 89 V C -0.153 175.937 176.094 -0.007 0.000 1.038 89 V CA -0.618 61.654 62.300 -0.046 0.000 0.887 89 V CB 2.061 33.828 31.823 -0.095 0.000 0.991 89 V HN 0.685 nan 8.190 nan 0.000 0.434 90 T N 3.142 117.720 114.554 0.039 0.000 2.912 90 T HA 0.625 4.973 4.350 -0.003 0.000 0.299 90 T C -0.882 173.934 174.700 0.192 0.000 1.052 90 T CA -0.531 61.599 62.100 0.051 0.000 0.996 90 T CB 2.054 70.851 68.868 -0.117 0.000 1.070 90 T HN 0.332 nan 8.240 nan 0.000 0.465 91 V N 3.922 123.953 119.914 0.195 0.000 2.407 91 V HA 0.595 4.713 4.120 -0.003 0.000 0.291 91 V C -0.539 175.699 176.094 0.239 0.000 1.018 91 V CA -0.600 61.850 62.300 0.250 0.000 0.842 91 V CB 1.177 33.140 31.823 0.233 0.000 0.996 91 V HN 0.704 nan 8.190 nan 0.000 0.426 92 L N 3.290 124.682 121.223 0.281 0.000 2.303 92 L HA 0.731 5.069 4.340 -0.003 0.000 0.256 92 L C 0.248 177.183 176.870 0.108 0.000 1.034 92 L CA -0.717 54.267 54.840 0.239 0.000 0.832 92 L CB 3.003 45.251 42.059 0.314 0.000 1.403 92 L HN 0.686 nan 8.230 nan 0.000 0.419 93 T N -3.267 111.363 114.554 0.126 0.000 2.928 93 T HA 0.179 4.527 4.350 -0.003 0.000 0.284 93 T C 0.500 175.294 174.700 0.157 0.000 1.008 93 T CA -0.618 61.531 62.100 0.082 0.000 1.057 93 T CB 1.673 70.643 68.868 0.171 0.000 1.018 93 T HN 0.611 nan 8.240 nan 0.000 0.493 94 N N 1.142 119.916 118.700 0.122 0.000 2.166 94 N HA -0.088 4.650 4.740 -0.003 0.000 0.186 94 N C 0.332 175.906 175.510 0.107 0.000 1.019 94 N CA 1.337 54.455 53.050 0.112 0.000 0.856 94 N CB 0.113 38.633 38.487 0.054 0.000 0.993 94 N HN 0.855 nan 8.380 nan 0.000 0.426 95 S N -1.786 113.976 115.700 0.102 0.000 2.638 95 S HA 0.495 4.964 4.470 -0.003 0.000 0.274 95 S C -3.021 171.650 174.600 0.119 0.000 1.157 95 S CA -1.512 56.745 58.200 0.095 0.000 0.826 95 S CB 1.651 64.885 63.200 0.056 0.000 1.139 95 S HN 0.010 nan 8.310 nan 0.000 0.474 96 P HA 0.053 nan 4.420 nan 0.000 0.262 96 P C -0.120 177.266 177.300 0.143 0.000 1.182 96 P CA 0.116 63.301 63.100 0.142 0.000 0.761 96 P CB 0.361 32.128 31.700 0.113 0.000 0.795 97 V N 4.199 124.244 119.914 0.218 0.000 2.649 97 V HA 0.172 4.291 4.120 -0.003 0.000 0.292 97 V C 0.173 176.346 176.094 0.132 0.000 1.055 97 V CA 0.079 62.499 62.300 0.199 0.000 1.023 97 V CB 0.379 32.444 31.823 0.403 0.000 0.992 97 V HN 0.644 nan 8.190 nan 0.000 0.480 98 E N 5.997 126.175 120.200 -0.036 0.000 2.307 98 E HA 0.349 4.697 4.350 -0.003 0.000 0.280 98 E C -1.150 175.309 176.600 -0.234 0.000 0.900 98 E CA -0.885 55.467 56.400 -0.080 0.000 0.790 98 E CB 1.617 31.306 29.700 -0.017 0.000 1.261 98 E HN 0.585 nan 8.360 nan 0.000 0.405 99 L N 3.218 124.229 121.223 -0.353 0.000 2.714 99 L HA -0.209 4.130 4.340 -0.003 0.000 0.301 99 L C 1.253 177.999 176.870 -0.206 0.000 1.248 99 L CA 0.816 55.452 54.840 -0.341 0.000 0.885 99 L CB -0.248 41.687 42.059 -0.208 0.000 1.143 99 L HN 0.768 nan 8.230 nan 0.000 0.500 100 R N -0.146 120.231 120.500 -0.204 0.000 4.024 100 R HA -0.190 4.149 4.340 -0.003 0.000 0.391 100 R C -0.338 175.863 176.300 -0.164 0.000 1.157 100 R CA 1.226 57.233 56.100 -0.155 0.000 1.215 100 R CB -0.966 29.276 30.300 -0.096 0.000 1.738 100 R HN 0.590 nan 8.270 nan 0.000 0.566 101 E N 1.523 121.608 120.200 -0.190 0.000 2.044 101 E HA 0.199 4.547 4.350 -0.003 0.000 0.282 101 E C -2.301 174.158 176.600 -0.236 0.000 1.031 101 E CA -2.138 54.163 56.400 -0.165 0.000 0.824 101 E CB 0.844 30.469 29.700 -0.125 0.000 1.076 101 E HN 0.048 nan 8.360 nan 0.000 0.395 102 P HA -0.104 nan 4.420 nan 0.000 0.261 102 P C -0.133 177.013 177.300 -0.257 0.000 1.165 102 P CA 0.728 63.674 63.100 -0.256 0.000 0.759 102 P CB 0.478 32.082 31.700 -0.159 0.000 0.772 103 N N 1.847 120.327 118.700 -0.366 0.000 2.732 103 N HA 0.462 5.201 4.740 -0.003 0.000 0.259 103 N C -1.886 173.633 175.510 0.015 0.000 1.402 103 N CA -0.511 52.428 53.050 -0.185 0.000 0.829 103 N CB 1.908 40.292 38.487 -0.172 0.000 1.495 103 N HN -0.058 nan 8.380 nan 0.000 0.511 104 V N 1.853 121.832 119.914 0.109 0.000 2.540 104 V HA 0.503 4.621 4.120 -0.003 0.000 0.302 104 V C -0.044 176.045 176.094 -0.009 0.000 1.035 104 V CA -0.721 61.627 62.300 0.080 0.000 0.873 104 V CB 1.728 33.551 31.823 0.000 0.000 0.992 104 V HN 0.478 nan 8.190 nan 0.000 0.428 105 L N 5.683 126.730 121.223 -0.293 0.000 2.292 105 L HA 0.560 4.898 4.340 -0.003 0.000 0.284 105 L C -0.601 176.227 176.870 -0.070 0.000 1.065 105 L CA -0.222 54.329 54.840 -0.483 0.000 0.806 105 L CB 1.254 42.640 42.059 -1.123 0.000 1.175 105 L HN 0.492 nan 8.230 nan 0.000 0.431 106 I N 2.908 123.539 120.570 0.102 0.000 2.406 106 I HA 0.223 4.391 4.170 -0.003 0.000 0.290 106 I C -0.418 175.805 176.117 0.177 0.000 0.999 106 I CA -0.400 60.980 61.300 0.134 0.000 1.124 106 I CB 1.959 39.972 38.000 0.022 0.000 1.289 106 I HN 0.533 nan 8.210 nan 0.000 0.441 107 c N 7.628 126.266 118.600 0.064 0.000 2.239 107 c HA 0.494 5.062 4.570 -0.003 0.000 0.323 107 c C -0.130 173.883 174.090 -0.129 0.000 1.205 107 c CA -0.675 55.637 56.329 -0.029 0.000 1.584 107 c CB -1.127 41.121 42.510 -0.435 0.000 2.201 107 c HN 0.599 nan 8.230 nan 0.000 0.475 108 F N 7.290 127.162 119.950 -0.130 0.000 2.413 108 F HA 0.426 4.951 4.527 -0.003 0.000 0.359 108 F C 0.654 176.305 175.800 -0.248 0.000 1.122 108 F CA -0.580 57.264 58.000 -0.259 0.000 1.160 108 F CB 0.395 39.302 39.000 -0.154 0.000 1.146 108 F HN 0.306 nan 8.300 nan 0.000 0.514 109 I N 3.328 123.811 120.570 -0.145 0.000 2.307 109 I HA 0.270 4.439 4.170 -0.003 0.000 0.289 109 I C -0.287 175.908 176.117 0.130 0.000 1.021 109 I CA -0.265 60.989 61.300 -0.076 0.000 1.224 109 I CB 0.724 38.619 38.000 -0.175 0.000 1.376 109 I HN 0.520 nan 8.210 nan 0.000 0.470 110 D N 5.237 125.734 120.400 0.160 0.000 2.533 110 D HA 0.369 5.007 4.640 -0.003 0.000 0.247 110 D C -0.402 176.042 176.300 0.241 0.000 1.056 110 D CA -0.548 53.559 54.000 0.179 0.000 1.054 110 D CB 1.640 42.471 40.800 0.053 0.000 1.400 110 D HN 0.309 nan 8.370 nan 0.000 0.533 111 K N 0.568 121.005 120.400 0.061 0.000 3.777 111 K HA -0.198 4.121 4.320 -0.003 0.000 0.276 111 K C -0.690 175.952 176.600 0.070 0.000 0.877 111 K CA 0.646 56.930 56.287 -0.005 0.000 0.724 111 K CB -1.747 30.750 32.500 -0.005 0.000 1.589 111 K HN 0.350 nan 8.250 nan 0.000 0.444 112 F N -2.824 117.102 119.950 -0.040 0.000 2.692 112 F HA 0.832 5.357 4.527 -0.003 0.000 0.320 112 F C -0.292 175.558 175.800 0.084 0.000 1.123 112 F CA -1.044 56.894 58.000 -0.104 0.000 0.961 112 F CB 2.328 41.107 39.000 -0.368 0.000 1.383 112 F HN -0.108 nan 8.300 nan 0.000 0.483 113 T N 1.585 116.347 114.554 0.347 0.000 3.033 113 T HA 0.373 4.721 4.350 -0.003 0.000 0.362 113 T C -3.196 171.766 174.700 0.437 0.000 1.723 113 T CA -0.901 61.403 62.100 0.341 0.000 1.110 113 T CB 1.768 70.763 68.868 0.212 0.000 1.515 113 T HN 0.663 nan 8.240 nan 0.000 0.484 114 P HA 0.320 nan 4.420 nan 0.000 0.274 114 P C -2.677 174.523 177.300 -0.166 0.000 1.260 114 P CA -1.230 61.900 63.100 0.050 0.000 0.793 114 P CB -0.270 31.474 31.700 0.073 0.000 1.048 115 P HA 0.156 nan 4.420 nan 0.000 0.225 115 P C -0.830 175.759 177.300 -1.185 0.000 1.813 115 P CA 0.011 62.185 63.100 -1.542 0.000 1.013 115 P CB -0.127 29.869 31.700 -2.839 0.000 1.961 116 V N 2.776 122.396 119.914 -0.490 0.000 2.612 116 V HA 0.438 4.556 4.120 -0.003 0.000 0.301 116 V C -0.348 175.582 176.094 -0.275 0.000 1.059 116 V CA -0.749 61.362 62.300 -0.316 0.000 0.886 116 V CB 2.709 34.250 31.823 -0.470 0.000 1.007 116 V HN 0.173 nan 8.190 nan 0.000 0.426 117 V N 4.561 124.430 119.914 -0.075 0.000 3.178 117 V HA 0.679 4.797 4.120 -0.003 0.000 0.302 117 V C -1.600 174.390 176.094 -0.173 0.000 1.262 117 V CA -0.564 61.624 62.300 -0.186 0.000 1.030 117 V CB 2.811 34.505 31.823 -0.216 0.000 1.074 117 V HN 0.989 nan 8.190 nan 0.000 0.438 118 N N 3.090 121.647 118.700 -0.239 0.000 2.442 118 N HA 0.697 5.435 4.740 -0.003 0.000 0.274 118 N C -1.576 173.761 175.510 -0.287 0.000 1.002 118 N CA -0.292 52.633 53.050 -0.207 0.000 0.910 118 N CB 1.927 40.311 38.487 -0.171 0.000 1.244 118 N HN 0.504 nan 8.380 nan 0.000 0.492 119 V N 2.380 122.080 119.914 -0.357 0.000 2.540 119 V HA 0.619 4.738 4.120 -0.003 0.000 0.302 119 V C -0.211 175.641 176.094 -0.404 0.000 1.035 119 V CA -0.553 61.413 62.300 -0.557 0.000 0.873 119 V CB 1.700 32.808 31.823 -1.191 0.000 0.992 119 V HN 0.723 nan 8.190 nan 0.000 0.428 120 T N 3.146 117.478 114.554 -0.370 0.000 2.916 120 T HA 0.457 4.805 4.350 -0.003 0.000 0.298 120 T C -1.184 173.409 174.700 -0.178 0.000 1.031 120 T CA -0.388 61.600 62.100 -0.187 0.000 0.993 120 T CB 1.227 70.044 68.868 -0.085 0.000 1.045 120 T HN 0.587 nan 8.240 nan 0.000 0.454 121 W N 2.995 124.284 121.300 -0.019 0.000 2.390 121 W HA 0.672 5.331 4.660 -0.002 0.000 0.312 121 W C -0.520 176.024 176.519 0.043 0.000 1.123 121 W CA -0.831 56.521 57.345 0.012 0.000 1.202 121 W CB 0.872 30.347 29.460 0.025 0.000 1.251 121 W HN 0.255 nan 8.180 nan 0.000 0.511 122 L N 4.118 125.560 121.223 0.366 0.000 2.356 122 L HA 0.522 4.860 4.340 -0.003 0.000 0.277 122 L C -0.081 176.900 176.870 0.184 0.000 0.996 122 L CA -1.113 53.853 54.840 0.210 0.000 0.822 122 L CB 1.866 43.994 42.059 0.114 0.000 1.256 122 L HN 0.365 nan 8.230 nan 0.000 0.413 123 R N 4.651 125.190 120.500 0.065 0.000 2.275 123 R HA 0.282 4.621 4.340 -0.003 0.000 0.326 123 R C -0.657 175.560 176.300 -0.138 0.000 0.973 123 R CA -0.420 55.575 56.100 -0.175 0.000 0.854 123 R CB 0.420 30.633 30.300 -0.145 0.000 1.156 123 R HN 0.717 nan 8.270 nan 0.000 0.487 124 N N 3.519 122.119 118.700 -0.166 0.000 2.608 124 N HA -0.177 4.561 4.740 -0.003 0.000 0.273 124 N C 0.469 175.956 175.510 -0.040 0.000 1.133 124 N CA 1.337 54.330 53.050 -0.094 0.000 0.726 124 N CB -1.041 37.393 38.487 -0.088 0.000 0.890 124 N HN 1.099 nan 8.380 nan 0.000 0.548 125 G N -0.388 108.400 108.800 -0.021 0.000 2.309 125 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.286 125 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.286 125 G C 0.030 174.937 174.900 0.012 0.000 1.002 125 G CA 1.383 46.484 45.100 0.003 0.000 0.786 125 G HN 0.654 nan 8.290 nan 0.000 0.511 126 K N 0.351 120.761 120.400 0.016 0.000 2.513 126 K HA 0.397 4.715 4.320 -0.003 0.000 0.251 126 K C -2.587 174.047 176.600 0.057 0.000 0.939 126 K CA -2.152 54.153 56.287 0.029 0.000 0.793 126 K CB 2.987 35.498 32.500 0.018 0.000 1.241 126 K HN -0.068 nan 8.250 nan 0.000 0.431 127 P HA -0.060 nan 4.420 nan 0.000 0.261 127 P C -0.491 176.874 177.300 0.109 0.000 1.183 127 P CA -0.017 63.141 63.100 0.097 0.000 0.761 127 P CB 0.564 32.307 31.700 0.072 0.000 0.785 128 V N 4.133 124.142 119.914 0.158 0.000 2.483 128 V HA 0.273 4.391 4.120 -0.003 0.000 0.295 128 V C 1.224 177.398 176.094 0.134 0.000 1.035 128 V CA -0.009 62.369 62.300 0.131 0.000 0.896 128 V CB 1.353 33.254 31.823 0.131 0.000 0.986 128 V HN 0.582 nan 8.190 nan 0.000 0.447 129 T N 0.925 115.533 114.554 0.091 0.000 3.238 129 T HA 0.062 4.410 4.350 -0.003 0.000 0.242 129 T C 0.883 175.621 174.700 0.064 0.000 0.980 129 T CA 0.689 62.843 62.100 0.089 0.000 1.235 129 T CB 0.070 68.980 68.868 0.070 0.000 1.069 129 T HN 0.827 nan 8.240 nan 0.000 0.407 130 T N 0.821 115.401 114.554 0.043 0.000 2.923 130 T HA 0.319 4.667 4.350 -0.003 0.000 0.304 130 T C 1.622 176.327 174.700 0.008 0.000 1.044 130 T CA 0.569 62.684 62.100 0.026 0.000 1.141 130 T CB 0.168 69.048 68.868 0.020 0.000 1.023 130 T HN 0.830 nan 8.240 nan 0.000 0.533 131 G N 1.590 110.393 108.800 0.005 0.000 2.304 131 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.252 131 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.252 131 G C 0.375 175.271 174.900 -0.006 0.000 1.014 131 G CA 0.411 45.504 45.100 -0.012 0.000 0.619 131 G HN 2.112 nan 8.290 nan 0.000 0.525 132 V N 0.195 120.120 119.914 0.018 0.000 2.963 132 V HA 0.721 4.839 4.120 -0.003 0.000 0.306 132 V C 0.342 176.510 176.094 0.122 0.000 1.077 132 V CA 0.468 62.818 62.300 0.082 0.000 1.124 132 V CB 1.394 33.333 31.823 0.192 0.000 0.987 132 V HN 1.849 nan 8.190 nan 0.000 0.487 133 S N 2.300 118.110 115.700 0.182 0.000 2.579 133 S HA 0.805 5.273 4.470 -0.003 0.000 0.272 133 S C -0.953 173.706 174.600 0.099 0.000 1.141 133 S CA -0.452 57.830 58.200 0.137 0.000 0.843 133 S CB 2.065 65.339 63.200 0.122 0.000 1.122 133 S HN 1.358 nan 8.310 nan 0.000 0.468 134 E N -0.327 119.835 120.200 -0.063 0.000 2.413 134 E HA 0.672 5.020 4.350 -0.003 0.000 0.277 134 E C -0.838 175.665 176.600 -0.162 0.000 0.958 134 E CA -1.089 55.094 56.400 -0.362 0.000 0.779 134 E CB 1.665 30.770 29.700 -0.992 0.000 1.278 134 E HN 0.754 nan 8.360 nan 0.000 0.456 135 T N -1.426 113.033 114.554 -0.158 0.000 2.936 135 T HA 0.603 4.951 4.350 -0.003 0.000 0.282 135 T C 0.806 175.385 174.700 -0.202 0.000 1.003 135 T CA -0.223 61.849 62.100 -0.047 0.000 1.005 135 T CB 1.162 70.095 68.868 0.109 0.000 1.097 135 T HN 0.693 nan 8.240 nan 0.000 0.532 136 V N -1.251 118.539 119.914 -0.206 0.000 3.653 136 V HA 0.604 4.723 4.120 -0.003 0.000 0.282 136 V C -0.022 175.918 176.094 -0.257 0.000 0.993 136 V CA -1.185 60.906 62.300 -0.347 0.000 0.986 136 V CB -0.523 31.063 31.823 -0.396 0.000 1.249 136 V HN 0.742 nan 8.190 nan 0.000 0.423 137 F N 1.105 121.111 119.950 0.094 0.000 2.456 137 F HA 0.579 5.104 4.527 -0.002 0.000 0.358 137 F C 0.297 176.240 175.800 0.239 0.000 1.095 137 F CA -0.212 57.891 58.000 0.172 0.000 1.216 137 F CB 0.301 39.351 39.000 0.083 0.000 1.125 137 F HN 0.244 nan 8.300 nan 0.000 0.549 138 L N 6.096 127.564 121.223 0.408 0.000 2.307 138 L HA 0.450 4.788 4.340 -0.003 0.000 0.284 138 L C -2.113 174.888 176.870 0.218 0.000 1.023 138 L CA -2.210 52.801 54.840 0.285 0.000 0.810 138 L CB 1.464 43.677 42.059 0.256 0.000 1.231 138 L HN 0.372 nan 8.230 nan 0.000 0.423 139 P HA 0.190 nan 4.420 nan 0.000 0.270 139 P C -1.005 176.229 177.300 -0.111 0.000 1.223 139 P CA -0.297 62.758 63.100 -0.076 0.000 0.785 139 P CB 1.071 32.741 31.700 -0.051 0.000 0.923 140 R N 0.486 120.861 120.500 -0.207 0.000 2.725 140 R HA 0.176 4.514 4.340 -0.003 0.000 0.277 140 R C 1.260 177.465 176.300 -0.157 0.000 0.987 140 R CA -0.736 55.264 56.100 -0.166 0.000 0.901 140 R CB 1.354 31.524 30.300 -0.217 0.000 1.207 140 R HN 0.377 nan 8.270 nan 0.000 0.463 141 E N 1.208 121.322 120.200 -0.143 0.000 2.171 141 E HA -0.200 4.148 4.350 -0.003 0.000 0.197 141 E C 0.556 176.928 176.600 -0.381 0.000 0.997 141 E CA 1.783 58.078 56.400 -0.175 0.000 0.810 141 E CB 0.075 29.693 29.700 -0.136 0.000 0.738 141 E HN 0.587 nan 8.360 nan 0.000 0.467 142 D N -1.984 118.196 120.400 -0.367 0.000 2.328 142 D HA -0.044 4.595 4.640 -0.003 0.000 0.221 142 D C -0.163 175.837 176.300 -0.499 0.000 1.072 142 D CA 0.037 53.752 54.000 -0.475 0.000 0.850 142 D CB -0.604 40.038 40.800 -0.263 0.000 0.922 142 D HN 0.319 nan 8.370 nan 0.000 0.516 143 H N -1.961 116.951 119.070 -0.264 0.000 3.237 143 H HA -0.144 4.410 4.556 -0.003 0.000 0.231 143 H C -0.053 174.921 175.328 -0.590 0.000 1.148 143 H CA 0.219 56.041 56.048 -0.378 0.000 1.155 143 H CB -1.800 27.816 29.762 -0.244 0.000 1.210 143 H HN 0.250 nan 8.280 nan 0.000 0.317 144 L N -0.251 120.694 121.223 -0.463 0.000 2.635 144 L HA 0.578 4.916 4.340 -0.003 0.000 0.250 144 L C 0.438 176.772 176.870 -0.895 0.000 1.117 144 L CA -0.754 53.766 54.840 -0.534 0.000 0.834 144 L CB 0.425 42.322 42.059 -0.270 0.000 1.544 144 L HN -0.084 nan 8.230 nan 0.000 0.511 145 F N -1.135 118.443 119.950 -0.620 0.000 2.618 145 F HA 0.635 5.160 4.527 -0.003 0.000 0.332 145 F C 0.034 175.460 175.800 -0.622 0.000 1.061 145 F CA -0.781 56.828 58.000 -0.652 0.000 0.974 145 F CB 1.466 39.993 39.000 -0.788 0.000 1.310 145 F HN 0.177 nan 8.300 nan 0.000 0.491 146 R N 0.489 120.979 120.500 -0.016 0.000 2.919 146 R HA 0.832 5.170 4.340 -0.003 0.000 0.260 146 R C -1.442 174.975 176.300 0.195 0.000 1.067 146 R CA -1.343 54.795 56.100 0.063 0.000 1.003 146 R CB 2.512 32.838 30.300 0.043 0.000 1.192 146 R HN 0.630 nan 8.270 nan 0.000 0.488 147 K N 0.922 121.318 120.400 -0.006 0.000 2.653 147 K HA 0.317 4.635 4.320 -0.003 0.000 0.274 147 K C -2.011 174.404 176.600 -0.307 0.000 0.974 147 K CA -0.498 55.796 56.287 0.012 0.000 0.868 147 K CB 1.050 33.647 32.500 0.162 0.000 1.408 147 K HN 0.344 nan 8.250 nan 0.000 0.397 148 F N 1.752 121.617 119.950 -0.143 0.000 2.540 148 F HA 0.464 4.990 4.527 -0.003 0.000 0.317 148 F C -0.317 175.154 175.800 -0.547 0.000 1.104 148 F CA -0.571 57.186 58.000 -0.405 0.000 0.913 148 F CB 1.937 40.611 39.000 -0.543 0.000 1.170 148 F HN 0.454 nan 8.300 nan 0.000 0.450 149 H N 1.097 119.868 119.070 -0.498 0.000 2.538 149 H HA 0.566 5.120 4.556 -0.003 0.000 0.353 149 H C -1.525 173.671 175.328 -0.219 0.000 1.109 149 H CA -0.942 54.928 56.048 -0.296 0.000 1.192 149 H CB 1.514 31.113 29.762 -0.271 0.000 1.555 149 H HN 0.479 nan 8.280 nan 0.000 0.518 150 Y N 2.160 122.691 120.300 0.385 0.000 2.409 150 Y HA 0.415 4.963 4.550 -0.003 0.000 0.343 150 Y C -0.955 174.943 175.900 -0.003 0.000 0.973 150 Y CA -1.129 57.104 58.100 0.221 0.000 1.064 150 Y CB 1.826 40.306 38.460 0.032 0.000 1.207 150 Y HN 0.365 nan 8.280 nan 0.000 0.452 151 L N 6.137 127.178 121.223 -0.302 0.000 2.427 151 L HA 0.659 4.997 4.340 -0.003 0.000 0.264 151 L C -3.124 173.477 176.870 -0.448 0.000 0.989 151 L CA -2.620 51.773 54.840 -0.746 0.000 0.865 151 L CB 1.429 42.326 42.059 -1.936 0.000 1.209 151 L HN 0.256 nan 8.230 nan 0.000 0.430 152 P HA 0.452 nan 4.420 nan 0.000 0.280 152 P C -1.307 176.021 177.300 0.046 0.000 1.244 152 P CA 0.071 63.144 63.100 -0.046 0.000 0.784 152 P CB 0.714 32.381 31.700 -0.056 0.000 0.913 153 F N 1.965 121.772 119.950 -0.238 0.000 2.869 153 F HA 0.735 5.260 4.527 -0.003 0.000 0.325 153 F C -2.289 173.454 175.800 -0.096 0.000 1.184 153 F CA -1.837 56.060 58.000 -0.172 0.000 0.951 153 F CB 0.417 39.254 39.000 -0.272 0.000 1.421 153 F HN 0.027 nan 8.300 nan 0.000 0.501 154 L N 2.949 124.021 121.223 -0.251 0.000 2.345 154 L HA 0.663 5.001 4.340 -0.003 0.000 0.274 154 L C -2.659 174.018 176.870 -0.321 0.000 0.999 154 L CA -2.255 52.376 54.840 -0.349 0.000 0.849 154 L CB 1.053 43.040 42.059 -0.119 0.000 1.220 154 L HN 0.390 nan 8.230 nan 0.000 0.422 155 P HA 0.185 nan 4.420 nan 0.000 0.264 155 P C -1.068 176.159 177.300 -0.122 0.000 1.179 155 P CA 0.237 63.172 63.100 -0.275 0.000 0.763 155 P CB 0.643 32.082 31.700 -0.435 0.000 0.806 156 S N -0.394 115.319 115.700 0.021 0.000 2.588 156 S HA 0.385 4.853 4.470 -0.003 0.000 0.269 156 S C 0.815 175.528 174.600 0.189 0.000 1.157 156 S CA 0.115 58.347 58.200 0.054 0.000 0.824 156 S CB 1.073 64.335 63.200 0.103 0.000 1.126 156 S HN 0.443 nan 8.310 nan 0.000 0.464 157 T N -0.112 114.569 114.554 0.212 0.000 2.851 157 T HA 0.046 4.394 4.350 -0.003 0.000 0.262 157 T C 1.159 175.968 174.700 0.183 0.000 1.043 157 T CA 1.552 63.831 62.100 0.299 0.000 1.140 157 T CB -0.747 68.252 68.868 0.218 0.000 0.872 157 T HN 0.723 nan 8.240 nan 0.000 0.446 158 E N 1.331 121.605 120.200 0.122 0.000 2.110 158 E HA -0.027 4.321 4.350 -0.003 0.000 0.193 158 E C 0.263 176.895 176.600 0.052 0.000 0.988 158 E CA 0.738 57.182 56.400 0.074 0.000 0.804 158 E CB -0.070 29.659 29.700 0.049 0.000 0.745 158 E HN 0.622 nan 8.360 nan 0.000 0.458 159 D N 0.869 121.312 120.400 0.071 0.000 2.372 159 D HA 0.120 4.758 4.640 -0.003 0.000 0.243 159 D C -0.215 176.073 176.300 -0.020 0.000 1.121 159 D CA 0.108 54.094 54.000 -0.024 0.000 0.898 159 D CB 1.792 42.570 40.800 -0.037 0.000 1.202 159 D HN -0.092 nan 8.370 nan 0.000 0.428 160 V N -0.132 119.676 119.914 -0.177 0.000 2.524 160 V HA 0.486 4.604 4.120 -0.003 0.000 0.297 160 V C -1.298 174.671 176.094 -0.209 0.000 1.035 160 V CA -0.895 61.328 62.300 -0.128 0.000 0.867 160 V CB 0.612 32.347 31.823 -0.145 0.000 1.004 160 V HN 0.315 nan 8.190 nan 0.000 0.426 161 Y N 1.689 122.039 120.300 0.083 0.000 2.534 161 Y HA 0.807 5.354 4.550 -0.004 0.000 0.329 161 Y C 0.298 176.253 175.900 0.093 0.000 1.154 161 Y CA -0.646 57.526 58.100 0.120 0.000 1.192 161 Y CB 1.694 40.256 38.460 0.169 0.000 1.275 161 Y HN 0.663 nan 8.280 nan 0.000 0.491 162 D N -0.060 120.542 120.400 0.336 0.000 2.857 162 D HA 0.204 4.842 4.640 -0.003 0.000 0.227 162 D C -1.615 174.794 176.300 0.182 0.000 1.192 162 D CA -0.341 53.782 54.000 0.205 0.000 0.857 162 D CB 2.688 43.543 40.800 0.091 0.000 1.645 162 D HN 0.553 nan 8.370 nan 0.000 0.482 163 c N 2.978 121.571 118.600 -0.012 0.000 2.239 163 c HA 0.428 4.997 4.570 -0.003 0.000 0.323 163 c C 0.259 174.188 174.090 -0.267 0.000 1.205 163 c CA -0.612 55.491 56.329 -0.377 0.000 1.584 163 c CB -0.679 41.497 42.510 -0.558 0.000 2.201 163 c HN 0.494 nan 8.230 nan 0.000 0.475 164 R N 5.076 125.423 120.500 -0.255 0.000 2.202 164 R HA 0.617 4.955 4.340 -0.003 0.000 0.334 164 R C -1.128 175.016 176.300 -0.261 0.000 1.036 164 R CA -0.168 55.820 56.100 -0.187 0.000 0.878 164 R CB 0.708 30.940 30.300 -0.114 0.000 1.067 164 R HN 0.674 nan 8.270 nan 0.000 0.457 165 V N 4.327 124.101 119.914 -0.234 0.000 2.513 165 V HA 0.349 4.468 4.120 -0.003 0.000 0.299 165 V C -0.325 175.651 176.094 -0.198 0.000 1.035 165 V CA -0.694 61.445 62.300 -0.268 0.000 0.889 165 V CB 1.872 33.516 31.823 -0.299 0.000 0.988 165 V HN 0.801 nan 8.190 nan 0.000 0.440 166 E N 3.407 123.479 120.200 -0.213 0.000 2.210 166 E HA 0.552 4.900 4.350 -0.003 0.000 0.266 166 E C -1.321 175.156 176.600 -0.205 0.000 0.883 166 E CA -0.600 55.696 56.400 -0.174 0.000 0.761 166 E CB 2.140 31.741 29.700 -0.165 0.000 1.156 166 E HN 0.735 nan 8.360 nan 0.000 0.412 167 H N 2.890 121.785 119.070 -0.292 0.000 3.085 167 H HA 0.036 4.590 4.556 -0.003 0.000 0.356 167 H C -0.135 175.091 175.328 -0.170 0.000 1.178 167 H CA -0.570 55.257 56.048 -0.368 0.000 1.214 167 H CB 0.798 30.364 29.762 -0.328 0.000 1.881 167 H HN 0.675 nan 8.280 nan 0.000 0.538 168 W N 2.646 123.644 121.300 -0.504 0.000 2.331 168 W HA -0.086 4.573 4.660 -0.002 0.000 0.291 168 W C 1.923 178.410 176.519 -0.053 0.000 1.214 168 W CA 1.544 58.738 57.345 -0.252 0.000 1.228 168 W CB -1.178 28.107 29.460 -0.292 0.000 1.135 168 W HN 0.767 nan 8.180 nan 0.000 0.537 169 G N 0.078 109.095 108.800 0.362 0.000 2.598 169 G HA2 0.031 3.989 3.960 -0.003 0.000 0.215 169 G HA3 0.031 3.989 3.960 -0.003 0.000 0.215 169 G C 0.635 175.654 174.900 0.198 0.000 1.131 169 G CA -0.096 45.198 45.100 0.324 0.000 0.785 169 G HN 0.006 nan 8.290 nan 0.000 0.539 170 L N 0.756 122.085 121.223 0.177 0.000 2.312 170 L HA 0.277 4.615 4.340 -0.003 0.000 0.281 170 L C 0.590 177.501 176.870 0.068 0.000 1.070 170 L CA -0.878 54.013 54.840 0.085 0.000 0.805 170 L CB 1.509 43.593 42.059 0.042 0.000 1.174 170 L HN -0.041 nan 8.230 nan 0.000 0.434 171 D N 1.357 121.784 120.400 0.046 0.000 2.183 171 D HA -0.019 4.619 4.640 -0.003 0.000 0.203 171 D C 0.176 176.493 176.300 0.028 0.000 0.969 171 D CA 1.312 55.334 54.000 0.037 0.000 0.842 171 D CB 0.463 41.279 40.800 0.026 0.000 0.957 171 D HN 0.555 nan 8.370 nan 0.000 0.484 172 E N -0.947 119.263 120.200 0.018 0.000 2.392 172 E HA 0.325 4.673 4.350 -0.003 0.000 0.279 172 E C -2.641 173.956 176.600 -0.006 0.000 0.964 172 E CA -1.829 54.576 56.400 0.008 0.000 0.777 172 E CB 2.510 32.214 29.700 0.006 0.000 1.249 172 E HN -0.228 nan 8.360 nan 0.000 0.449 173 P HA -0.098 nan 4.420 nan 0.000 0.264 173 P C -1.214 176.063 177.300 -0.038 0.000 1.173 173 P CA 0.056 63.132 63.100 -0.039 0.000 0.761 173 P CB 0.312 31.990 31.700 -0.037 0.000 0.794 174 L N 4.531 125.718 121.223 -0.061 0.000 2.313 174 L HA 0.450 4.789 4.340 -0.003 0.000 0.283 174 L C -1.343 175.492 176.870 -0.059 0.000 1.013 174 L CA -0.450 54.358 54.840 -0.053 0.000 0.816 174 L CB 0.955 42.974 42.059 -0.067 0.000 1.236 174 L HN 0.104 nan 8.230 nan 0.000 0.419 175 L N 6.008 127.219 121.223 -0.020 0.000 2.294 175 L HA 0.489 4.827 4.340 -0.003 0.000 0.283 175 L C -0.197 176.699 176.870 0.044 0.000 1.015 175 L CA -0.202 54.639 54.840 0.001 0.000 0.831 175 L CB 1.107 43.184 42.059 0.030 0.000 1.217 175 L HN 0.408 nan 8.230 nan 0.000 0.420 176 K N 2.967 123.389 120.400 0.037 0.000 2.263 176 K HA 0.222 4.540 4.320 -0.003 0.000 0.282 176 K C -0.290 176.432 176.600 0.203 0.000 1.089 176 K CA -0.502 55.847 56.287 0.102 0.000 0.907 176 K CB 0.583 33.122 32.500 0.065 0.000 1.148 176 K HN 0.463 nan 8.250 nan 0.000 0.470 177 H N 2.400 121.546 119.070 0.127 0.000 2.848 177 H HA 0.044 4.599 4.556 -0.002 0.000 0.341 177 H C -1.025 174.460 175.328 0.262 0.000 1.060 177 H CA 0.420 56.568 56.048 0.165 0.000 1.444 177 H CB 0.434 30.248 29.762 0.086 0.000 1.446 177 H HN 0.629 nan 8.280 nan 0.000 0.583 178 W N 6.406 127.784 121.300 0.130 0.000 3.405 178 W HA 0.269 4.927 4.660 -0.003 0.000 0.329 178 W C -1.605 175.026 176.519 0.188 0.000 1.142 178 W CA -0.506 56.964 57.345 0.208 0.000 1.235 178 W CB 0.876 30.435 29.460 0.165 0.000 1.341 178 W HN 0.711 nan 8.180 nan 0.000 0.481 179 E N 4.598 124.381 120.200 -0.695 0.000 2.408 179 E HA 0.426 4.774 4.350 -0.003 0.000 0.275 179 E C -1.609 174.410 176.600 -0.969 0.000 0.935 179 E CA -1.196 54.855 56.400 -0.581 0.000 0.775 179 E CB 2.015 31.650 29.700 -0.108 0.000 1.277 179 E HN 0.247 nan 8.360 nan 0.000 0.455 180 F N 2.366 121.957 119.950 -0.598 0.000 2.533 180 F HA 0.201 4.727 4.527 -0.002 0.000 0.378 180 F C -0.486 175.202 175.800 -0.187 0.000 1.070 180 F CA -0.296 57.520 58.000 -0.307 0.000 1.172 180 F CB 0.480 39.500 39.000 0.034 0.000 1.085 180 F HN 0.421 nan 8.300 nan 0.000 0.552 181 D N 6.203 126.207 120.400 -0.660 0.000 2.945 181 D HA 0.376 5.014 4.640 -0.003 0.000 0.369 181 D C -0.349 175.615 176.300 -0.560 0.000 1.294 181 D CA 0.073 53.715 54.000 -0.596 0.000 0.778 181 D CB 0.794 41.404 40.800 -0.317 0.000 1.188 181 D HN 0.573 nan 8.370 nan 0.000 0.479 182 A N 0.000 122.237 122.820 -0.972 0.000 2.254 182 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 182 A CA 0.000 51.821 52.037 -0.360 0.000 0.836 182 A CB 0.000 19.056 19.000 0.094 0.000 0.831 182 A HN 0.000 nan 8.150 nan 0.000 0.486