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 3emj_1_A DATA FIRST_RESID 6 DATA SEQUENCE IKAKANNNEI NVIIEIPMNS GPIKYEFDKE SGALFVDRFM QTTMSYPCNY DATA SEQUENCE GFIPDTLSND GDPVDVLVVA HHPVVPGSVI KCRAIGVLMM EDESGLDEKI DATA SEQUENCE IAVPTSKLDI TFDHIKELDD LCEMLKKRIV HFFEHYKDLE KGKWVKVTGW DATA SEQUENCE GDKVKAETLI KEGIDRN 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.078 176.117 -0.064 0.000 1.063 6 I CA 0.000 61.255 61.300 -0.074 0.000 1.566 6 I CB 0.000 37.932 38.000 -0.113 0.000 1.214 7 K N 2.997 123.363 120.400 -0.056 0.000 2.154 7 K HA 0.562 4.868 4.320 -0.024 0.000 0.264 7 K C 1.089 177.656 176.600 -0.055 0.000 1.008 7 K CA -0.015 56.245 56.287 -0.045 0.000 0.937 7 K CB 1.327 33.805 32.500 -0.036 0.000 1.002 7 K HN 0.728 nan 8.250 nan 0.000 0.469 8 A N 3.005 125.800 122.820 -0.042 0.000 1.940 8 A HA -0.146 4.159 4.320 -0.024 0.000 0.219 8 A C 0.218 177.772 177.584 -0.049 0.000 1.176 8 A CA 1.419 53.429 52.037 -0.045 0.000 0.631 8 A CB -0.119 18.866 19.000 -0.026 0.000 0.814 8 A HN 0.608 nan 8.150 nan 0.000 0.446 9 K N -1.403 118.973 120.400 -0.041 0.000 2.375 9 K HA 0.676 4.981 4.320 -0.024 0.000 0.249 9 K C -0.204 176.373 176.600 -0.038 0.000 0.942 9 K CA -0.106 56.158 56.287 -0.038 0.000 0.806 9 K CB 2.260 34.743 32.500 -0.028 0.000 1.227 9 K HN 0.187 nan 8.250 nan 0.000 0.430 10 A N 1.965 124.762 122.820 -0.038 0.000 3.322 10 A HA 0.414 4.720 4.320 -0.024 0.000 0.201 10 A C -0.190 177.379 177.584 -0.026 0.000 1.668 10 A CA -0.642 51.374 52.037 -0.034 0.000 0.861 10 A CB 0.100 19.077 19.000 -0.039 0.000 1.769 10 A HN 0.753 nan 8.150 nan 0.000 0.578 11 N N 0.064 118.750 118.700 -0.023 0.000 2.483 11 N HA 0.208 4.934 4.740 -0.024 0.000 0.269 11 N C -0.693 174.808 175.510 -0.016 0.000 1.209 11 N CA 0.217 53.257 53.050 -0.017 0.000 0.969 11 N CB 0.343 38.821 38.487 -0.014 0.000 1.173 11 N HN 0.611 nan 8.380 nan 0.000 0.475 12 N N 0.060 118.753 118.700 -0.012 0.000 2.747 12 N HA -0.238 4.487 4.740 -0.024 0.000 0.249 12 N C -0.738 174.765 175.510 -0.011 0.000 1.107 12 N CA 0.540 53.585 53.050 -0.009 0.000 0.707 12 N CB -1.071 37.411 38.487 -0.008 0.000 1.054 12 N HN 0.744 nan 8.380 nan 0.000 0.555 13 N N -0.856 117.836 118.700 -0.013 0.000 2.776 13 N HA -0.189 4.537 4.740 -0.024 0.000 0.250 13 N C -1.091 174.406 175.510 -0.021 0.000 1.112 13 N CA 1.620 54.661 53.050 -0.015 0.000 0.733 13 N CB -0.568 37.912 38.487 -0.011 0.000 1.097 13 N HN 0.665 nan 8.380 nan 0.000 0.558 14 E N 0.141 120.326 120.200 -0.025 0.000 2.319 14 E HA 0.520 4.856 4.350 -0.024 0.000 0.268 14 E C 0.657 177.232 176.600 -0.042 0.000 1.050 14 E CA -0.459 55.920 56.400 -0.035 0.000 0.878 14 E CB 1.097 30.776 29.700 -0.035 0.000 1.066 14 E HN 0.455 nan 8.360 nan 0.000 0.406 15 I N -1.092 119.447 120.570 -0.053 0.000 2.603 15 I HA 0.470 4.626 4.170 -0.024 0.000 0.300 15 I C -0.566 175.502 176.117 -0.082 0.000 1.017 15 I CA -1.195 60.068 61.300 -0.063 0.000 1.098 15 I CB 1.619 39.582 38.000 -0.062 0.000 1.279 15 I HN 0.167 nan 8.210 nan 0.000 0.437 16 N N 4.153 122.797 118.700 -0.094 0.000 2.472 16 N HA 0.450 5.176 4.740 -0.024 0.000 0.277 16 N C -0.914 174.496 175.510 -0.167 0.000 1.081 16 N CA -0.293 52.683 53.050 -0.123 0.000 0.973 16 N CB 2.254 40.666 38.487 -0.125 0.000 1.105 16 N HN 0.456 nan 8.380 nan 0.000 0.470 17 V N 3.591 123.390 119.914 -0.191 0.000 2.483 17 V HA 0.405 4.511 4.120 -0.024 0.000 0.297 17 V C 0.375 176.279 176.094 -0.317 0.000 1.027 17 V CA -0.758 61.388 62.300 -0.257 0.000 0.855 17 V CB 1.476 33.186 31.823 -0.187 0.000 0.995 17 V HN 0.475 nan 8.190 nan 0.000 0.424 18 I N 5.550 125.795 120.570 -0.542 0.000 2.352 18 I HA 0.266 4.422 4.170 -0.024 0.000 0.290 18 I C -0.318 175.631 176.117 -0.280 0.000 1.036 18 I CA -0.389 60.608 61.300 -0.506 0.000 1.336 18 I CB 0.983 38.462 38.000 -0.868 0.000 1.407 18 I HN 0.356 nan 8.210 nan 0.000 0.497 19 I N 7.024 127.543 120.570 -0.084 0.000 2.396 19 I HA 0.093 4.248 4.170 -0.024 0.000 0.289 19 I C 1.230 177.424 176.117 0.129 0.000 1.056 19 I CA 0.271 61.573 61.300 0.002 0.000 1.365 19 I CB 0.659 38.654 38.000 -0.009 0.000 1.407 19 I HN 0.686 nan 8.210 nan 0.000 0.509 20 E N 5.426 125.713 120.200 0.146 0.000 2.127 20 E HA 0.226 4.562 4.350 -0.024 0.000 0.191 20 E C -0.098 176.562 176.600 0.099 0.000 0.964 20 E CA 0.769 57.262 56.400 0.156 0.000 0.832 20 E CB 0.478 30.331 29.700 0.255 0.000 0.790 20 E HN 0.474 nan 8.360 nan 0.000 0.465 21 I N 1.940 122.559 120.570 0.082 0.000 2.447 21 I HA 0.295 4.451 4.170 -0.024 0.000 0.287 21 I C -2.634 173.471 176.117 -0.019 0.000 1.023 21 I CA -2.680 58.622 61.300 0.003 0.000 1.083 21 I CB 2.159 39.986 38.000 -0.288 0.000 1.245 21 I HN -0.231 nan 8.210 nan 0.000 0.434 22 P HA 0.239 nan 4.420 nan 0.000 0.277 22 P C -0.467 176.853 177.300 0.034 0.000 1.240 22 P CA -0.715 62.403 63.100 0.030 0.000 0.798 22 P CB 0.608 32.336 31.700 0.046 0.000 0.979 23 M N 0.466 120.091 119.600 0.042 0.000 2.252 23 M HA 0.152 4.618 4.480 -0.024 0.000 0.333 23 M C 0.034 176.363 176.300 0.048 0.000 1.111 23 M CA 0.428 55.753 55.300 0.041 0.000 1.140 23 M CB -0.310 32.312 32.600 0.038 0.000 1.538 23 M HN 0.244 nan 8.290 nan 0.000 0.448 24 N N 0.601 119.322 118.700 0.035 0.000 2.708 24 N HA -0.164 4.561 4.740 -0.024 0.000 0.249 24 N C 0.170 175.718 175.510 0.063 0.000 1.097 24 N CA 1.299 54.375 53.050 0.044 0.000 0.710 24 N CB -1.684 36.830 38.487 0.045 0.000 1.032 24 N HN 0.933 nan 8.380 nan 0.000 0.551 25 S N -1.889 113.856 115.700 0.075 0.000 2.572 25 S HA 0.501 4.956 4.470 -0.024 0.000 0.228 25 S C 1.214 175.868 174.600 0.091 0.000 0.963 25 S CA 0.640 58.891 58.200 0.083 0.000 0.939 25 S CB 1.020 64.273 63.200 0.089 0.000 0.804 25 S HN 1.036 nan 8.310 nan 0.000 0.480 26 G N 2.904 111.762 108.800 0.096 0.000 2.481 26 G HA2 -0.173 3.772 3.960 -0.024 0.000 0.230 26 G HA3 -0.173 3.772 3.960 -0.024 0.000 0.230 26 G C -2.305 172.659 174.900 0.108 0.000 1.210 26 G CA -0.132 45.025 45.100 0.096 0.000 0.936 26 G HN 0.328 nan 8.290 nan 0.000 0.583 27 P HA 0.306 nan 4.420 nan 0.000 0.261 27 P C 0.612 177.915 177.300 0.005 0.000 1.268 27 P CA 0.180 63.335 63.100 0.092 0.000 0.833 27 P CB 0.256 32.030 31.700 0.122 0.000 1.231 28 I N 1.102 121.611 120.570 -0.102 0.000 2.371 28 I HA 0.216 4.371 4.170 -0.024 0.000 0.290 28 I C 0.660 176.532 176.117 -0.407 0.000 1.028 28 I CA -0.484 60.569 61.300 -0.412 0.000 1.345 28 I CB 0.636 38.225 38.000 -0.684 0.000 1.407 28 I HN -0.092 nan 8.210 nan 0.000 0.501 29 K N 7.288 127.450 120.400 -0.398 0.000 2.354 29 K HA 0.337 4.643 4.320 -0.024 0.000 0.257 29 K C -1.238 175.205 176.600 -0.263 0.000 1.062 29 K CA -0.414 55.763 56.287 -0.184 0.000 0.971 29 K CB 0.478 32.990 32.500 0.019 0.000 1.305 29 K HN 0.309 nan 8.250 nan 0.000 0.449 30 Y N 1.597 121.857 120.300 -0.065 0.000 2.354 30 Y HA 0.300 4.778 4.550 -0.120 0.000 0.322 30 Y C 0.196 176.081 175.900 -0.024 0.000 1.253 30 Y CA -0.376 57.673 58.100 -0.086 0.000 1.272 30 Y CB 1.317 39.684 38.460 -0.156 0.000 1.255 30 Y HN 0.539 nan 8.280 nan 0.000 0.500 31 E N 1.318 121.606 120.200 0.146 0.000 2.321 31 E HA 0.329 4.665 4.350 -0.024 0.000 0.281 31 E C -1.928 174.726 176.600 0.090 0.000 0.910 31 E CA -0.704 55.768 56.400 0.121 0.000 0.770 31 E CB 1.011 30.778 29.700 0.112 0.000 1.225 31 E HN 0.437 nan 8.360 nan 0.000 0.417 32 F N 2.617 122.639 119.950 0.120 0.000 2.504 32 F HA 0.095 4.637 4.527 0.025 0.000 0.369 32 F C 0.832 176.655 175.800 0.038 0.000 1.082 32 F CA 0.083 58.149 58.000 0.110 0.000 1.216 32 F CB 0.620 39.703 39.000 0.139 0.000 1.108 32 F HN 0.380 nan 8.300 nan 0.000 0.554 33 D N 3.943 124.553 120.400 0.349 0.000 2.346 33 D HA 0.017 4.642 4.640 -0.024 0.000 0.260 33 D C 0.849 177.222 176.300 0.123 0.000 1.252 33 D CA -0.100 53.999 54.000 0.165 0.000 0.895 33 D CB 0.911 41.827 40.800 0.193 0.000 1.097 33 D HN 0.234 nan 8.370 nan 0.000 0.489 34 K N 2.803 123.208 120.400 0.007 0.000 2.360 34 K HA -0.102 4.203 4.320 -0.024 0.000 0.201 34 K C 1.514 178.116 176.600 0.003 0.000 1.046 34 K CA 0.739 57.008 56.287 -0.031 0.000 0.945 34 K CB 0.050 32.495 32.500 -0.092 0.000 0.750 34 K HN 0.576 nan 8.250 nan 0.000 0.464 35 E N -0.438 119.772 120.200 0.016 0.000 2.030 35 E HA -0.059 4.276 4.350 -0.024 0.000 0.189 35 E C 1.463 178.095 176.600 0.053 0.000 0.974 35 E CA 1.300 57.714 56.400 0.024 0.000 0.807 35 E CB 0.210 29.919 29.700 0.016 0.000 0.771 35 E HN 0.330 nan 8.360 nan 0.000 0.451 36 S N -1.752 114.006 115.700 0.096 0.000 2.511 36 S HA 0.230 4.685 4.470 -0.024 0.000 0.214 36 S C 1.533 176.212 174.600 0.132 0.000 0.997 36 S CA 0.406 58.675 58.200 0.115 0.000 0.908 36 S CB 1.071 64.369 63.200 0.163 0.000 0.803 36 S HN 0.416 nan 8.310 nan 0.000 0.504 37 G N 1.348 110.244 108.800 0.160 0.000 2.162 37 G HA2 -0.170 3.776 3.960 -0.024 0.000 0.260 37 G HA3 -0.170 3.776 3.960 -0.024 0.000 0.260 37 G C 0.319 175.424 174.900 0.341 0.000 0.976 37 G CA 0.059 45.268 45.100 0.181 0.000 0.655 37 G HN 1.325 nan 8.290 nan 0.000 0.533 38 A N -0.314 122.702 122.820 0.327 0.000 2.425 38 A HA 0.638 4.943 4.320 -0.024 0.000 0.249 38 A C 0.445 178.209 177.584 0.301 0.000 1.084 38 A CA 0.103 52.298 52.037 0.264 0.000 0.781 38 A CB 0.653 19.730 19.000 0.127 0.000 1.019 38 A HN 1.398 nan 8.150 nan 0.000 0.490 39 L N 3.134 124.341 121.223 -0.027 0.000 2.342 39 L HA 0.472 4.797 4.340 -0.024 0.000 0.285 39 L C -0.947 175.793 176.870 -0.216 0.000 1.095 39 L CA 0.348 54.932 54.840 -0.426 0.000 0.843 39 L CB -0.784 40.846 42.059 -0.715 0.000 1.201 39 L HN 0.527 nan 8.230 nan 0.000 0.445 40 F N 3.602 123.498 119.950 -0.091 0.000 2.397 40 F HA 0.406 4.924 4.527 -0.016 0.000 0.331 40 F C 0.283 176.101 175.800 0.029 0.000 1.090 40 F CA -0.476 57.520 58.000 -0.007 0.000 1.065 40 F CB 1.552 40.551 39.000 -0.001 0.000 1.184 40 F HN 0.018 nan 8.300 nan 0.000 0.499 41 V N 3.120 123.127 119.914 0.155 0.000 2.405 41 V HA -0.027 4.078 4.120 -0.024 0.000 0.264 41 V C 0.463 176.550 176.094 -0.012 0.000 1.048 41 V CA 0.132 62.391 62.300 -0.068 0.000 0.966 41 V CB 0.847 32.535 31.823 -0.225 0.000 1.015 41 V HN 0.810 nan 8.190 nan 0.000 0.477 42 D N 4.501 124.869 120.400 -0.053 0.000 2.103 42 D HA 0.019 4.645 4.640 -0.024 0.000 0.199 42 D C 0.935 177.217 176.300 -0.031 0.000 0.978 42 D CA 1.260 55.255 54.000 -0.009 0.000 0.829 42 D CB 0.395 41.204 40.800 0.015 0.000 0.981 42 D HN 0.563 nan 8.370 nan 0.000 0.464 43 R N -1.399 119.041 120.500 -0.100 0.000 2.643 43 R HA 0.295 4.620 4.340 -0.024 0.000 0.269 43 R C -1.356 174.853 176.300 -0.151 0.000 1.037 43 R CA -0.697 55.377 56.100 -0.044 0.000 0.894 43 R CB 1.355 31.654 30.300 -0.000 0.000 1.238 43 R HN -0.084 nan 8.270 nan 0.000 0.459 44 F N 3.223 123.151 119.950 -0.037 0.000 2.404 44 F HA 0.329 4.893 4.527 0.062 0.000 0.359 44 F C 0.780 176.570 175.800 -0.017 0.000 1.134 44 F CA -0.286 57.693 58.000 -0.035 0.000 1.160 44 F CB 0.737 39.721 39.000 -0.027 0.000 1.186 44 F HN 0.169 nan 8.300 nan 0.000 0.526 45 M N 3.121 122.797 119.600 0.126 0.000 2.241 45 M HA 0.095 4.561 4.480 -0.024 0.000 0.335 45 M C 1.026 177.377 176.300 0.085 0.000 1.122 45 M CA -0.032 55.320 55.300 0.086 0.000 1.164 45 M CB 0.888 33.551 32.600 0.105 0.000 1.459 45 M HN 0.569 nan 8.290 nan 0.000 0.461 46 Q N 0.223 120.047 119.800 0.040 0.000 2.396 46 Q HA 0.083 4.409 4.340 -0.024 0.000 0.220 46 Q C 0.955 176.968 176.000 0.022 0.000 0.900 46 Q CA 0.593 56.413 55.803 0.028 0.000 0.925 46 Q CB 0.183 28.923 28.738 0.003 0.000 1.065 46 Q HN 0.926 nan 8.270 nan 0.000 0.535 47 T N -0.703 113.862 114.554 0.017 0.000 0.000 47 T HA 0.120 4.455 4.350 -0.024 0.000 0.000 47 T C 1.227 175.955 174.700 0.047 0.000 0.000 47 T CA 0.334 62.447 62.100 0.021 0.000 0.000 47 T CB 0.789 69.661 68.868 0.006 0.000 0.000 47 T HN 0.182 nan 8.240 nan 0.000 0.000 48 T N -1.593 112.991 114.554 0.050 0.000 3.188 48 T HA 0.329 4.665 4.350 -0.024 0.000 0.250 48 T C 0.617 175.371 174.700 0.090 0.000 1.077 48 T CA -0.408 61.730 62.100 0.063 0.000 0.967 48 T CB -0.649 68.249 68.868 0.051 0.000 1.006 48 T HN 0.550 nan 8.240 nan 0.000 0.552 49 M N 2.667 122.335 119.600 0.113 0.000 2.249 49 M HA 0.453 4.919 4.480 -0.024 0.000 0.351 49 M C 0.230 176.664 176.300 0.225 0.000 1.180 49 M CA -0.534 54.876 55.300 0.182 0.000 1.127 49 M CB 1.355 34.085 32.600 0.217 0.000 1.546 49 M HN 0.296 nan 8.290 nan 0.000 0.461 50 S N 0.843 116.648 115.700 0.174 0.000 2.648 50 S HA 0.605 5.061 4.470 -0.024 0.000 0.305 50 S C -0.944 173.551 174.600 -0.174 0.000 1.094 50 S CA -0.991 57.275 58.200 0.111 0.000 0.983 50 S CB 0.807 64.062 63.200 0.092 0.000 1.101 50 S HN 0.486 nan 8.310 nan 0.000 0.514 51 Y N 2.391 122.434 120.300 -0.430 0.000 2.597 51 Y HA 0.233 4.770 4.550 -0.022 0.000 0.336 51 Y C -1.136 174.408 175.900 -0.594 0.000 1.216 51 Y CA -1.099 56.428 58.100 -0.954 0.000 1.463 51 Y CB 0.535 38.660 38.460 -0.558 0.000 1.303 51 Y HN 0.548 nan 8.280 nan 0.000 0.576 52 P HA 0.083 nan 4.420 nan 0.000 0.245 52 P C -0.454 176.816 177.300 -0.051 0.000 1.206 52 P CA 0.633 63.612 63.100 -0.201 0.000 0.781 52 P CB 0.368 31.979 31.700 -0.148 0.000 0.994 53 C N -0.546 118.746 119.300 -0.013 0.000 3.171 53 C HA 0.374 4.819 4.460 -0.024 0.000 0.308 53 C C -0.060 174.981 174.990 0.085 0.000 1.334 53 C CA -0.901 58.154 59.018 0.061 0.000 1.473 53 C CB 1.464 29.276 27.740 0.120 0.000 1.866 53 C HN 0.090 nan 8.230 nan 0.000 0.465 54 N N 1.268 120.005 118.700 0.061 0.000 2.483 54 N HA 0.200 4.926 4.740 -0.024 0.000 0.264 54 N C -1.081 174.497 175.510 0.112 0.000 1.197 54 N CA 0.376 53.459 53.050 0.055 0.000 0.927 54 N CB 0.430 38.924 38.487 0.011 0.000 1.065 54 N HN 0.738 nan 8.380 nan 0.000 0.461 55 Y N 0.703 120.972 120.300 -0.052 0.000 2.425 55 Y HA 0.638 5.169 4.550 -0.032 0.000 0.344 55 Y C 0.168 176.077 175.900 0.017 0.000 0.969 55 Y CA -0.437 57.652 58.100 -0.018 0.000 1.052 55 Y CB 1.285 39.668 38.460 -0.129 0.000 1.215 55 Y HN 0.598 nan 8.280 nan 0.000 0.451 56 G N 3.651 112.081 108.800 -0.616 0.000 2.588 56 G HA2 0.465 4.411 3.960 -0.024 0.000 0.281 56 G HA3 0.465 4.411 3.960 -0.024 0.000 0.281 56 G C -1.833 172.925 174.900 -0.237 0.000 1.223 56 G CA -0.317 44.592 45.100 -0.318 0.000 0.871 56 G HN 0.899 nan 8.290 nan 0.000 0.492 57 F N -1.413 118.407 119.950 -0.217 0.000 2.685 57 F HA 0.820 5.330 4.527 -0.029 0.000 0.315 57 F C -1.045 174.691 175.800 -0.106 0.000 1.126 57 F CA -1.591 56.318 58.000 -0.153 0.000 0.950 57 F CB 1.366 40.308 39.000 -0.097 0.000 1.360 57 F HN 0.389 nan 8.300 nan 0.000 0.469 58 I N 3.519 124.090 120.570 0.001 0.000 2.315 58 I HA 0.343 4.498 4.170 -0.024 0.000 0.291 58 I C -2.249 173.878 176.117 0.017 0.000 1.006 58 I CA -2.134 59.111 61.300 -0.091 0.000 1.265 58 I CB 1.287 39.265 38.000 -0.037 0.000 1.387 58 I HN 0.319 nan 8.210 nan 0.000 0.475 59 P HA 0.030 nan 4.420 nan 0.000 0.272 59 P C -0.111 177.209 177.300 0.032 0.000 1.223 59 P CA 0.240 63.354 63.100 0.024 0.000 0.784 59 P CB 0.676 32.318 31.700 -0.096 0.000 0.923 60 D N -1.562 118.874 120.400 0.061 0.000 3.091 60 D HA -0.109 4.517 4.640 -0.024 0.000 0.216 60 D C -0.448 175.867 176.300 0.026 0.000 1.129 60 D CA 1.668 55.684 54.000 0.027 0.000 0.913 60 D CB -1.580 39.220 40.800 0.001 0.000 1.101 60 D HN 0.628 nan 8.370 nan 0.000 0.426 61 T N -2.512 112.070 114.554 0.047 0.000 2.930 61 T HA 0.742 5.077 4.350 -0.024 0.000 0.290 61 T C -0.599 174.119 174.700 0.030 0.000 1.052 61 T CA -1.029 61.091 62.100 0.034 0.000 1.017 61 T CB 2.476 71.366 68.868 0.037 0.000 1.137 61 T HN 0.122 nan 8.240 nan 0.000 0.511 62 L N 1.276 122.509 121.223 0.016 0.000 2.516 62 L HA 0.614 4.939 4.340 -0.024 0.000 0.267 62 L C -0.179 176.693 176.870 0.003 0.000 0.957 62 L CA -0.135 54.708 54.840 0.006 0.000 0.860 62 L CB 2.211 44.270 42.059 0.000 0.000 1.265 62 L HN 0.939 nan 8.230 nan 0.000 0.403 63 S N 2.321 118.021 115.700 0.000 0.000 2.624 63 S HA 0.290 4.746 4.470 -0.024 0.000 0.263 63 S C 1.139 175.735 174.600 -0.007 0.000 1.287 63 S CA -0.584 57.615 58.200 -0.002 0.000 0.990 63 S CB 0.701 63.899 63.200 -0.003 0.000 0.950 63 S HN 0.713 nan 8.310 nan 0.000 0.561 64 N N 1.889 120.584 118.700 -0.008 0.000 2.223 64 N HA -0.147 4.579 4.740 -0.024 0.000 0.185 64 N C 1.118 176.619 175.510 -0.014 0.000 1.016 64 N CA 1.409 54.453 53.050 -0.011 0.000 0.863 64 N CB -0.494 37.986 38.487 -0.010 0.000 0.983 64 N HN 0.726 nan 8.380 nan 0.000 0.429 65 D N -0.767 119.623 120.400 -0.016 0.000 2.350 65 D HA 0.024 4.649 4.640 -0.024 0.000 0.216 65 D C 1.235 177.521 176.300 -0.023 0.000 0.968 65 D CA 1.010 54.997 54.000 -0.021 0.000 0.894 65 D CB -0.327 40.460 40.800 -0.021 0.000 0.909 65 D HN 0.232 nan 8.370 nan 0.000 0.520 66 G N -0.675 108.112 108.800 -0.021 0.000 2.157 66 G HA2 -0.216 3.729 3.960 -0.024 0.000 0.239 66 G HA3 -0.216 3.729 3.960 -0.024 0.000 0.239 66 G C -0.377 174.503 174.900 -0.034 0.000 0.982 66 G CA 0.113 45.199 45.100 -0.025 0.000 0.650 66 G HN 0.451 nan 8.290 nan 0.000 0.527 67 D N 0.116 120.496 120.400 -0.035 0.000 2.423 67 D HA 0.611 5.237 4.640 -0.024 0.000 0.235 67 D C -2.386 173.891 176.300 -0.038 0.000 1.011 67 D CA -1.625 52.342 54.000 -0.055 0.000 0.963 67 D CB 1.926 42.690 40.800 -0.060 0.000 1.349 67 D HN -0.032 nan 8.370 nan 0.000 0.508 68 P HA -0.011 nan 4.420 nan 0.000 0.267 68 P C -0.399 176.933 177.300 0.053 0.000 1.201 68 P CA -0.223 62.892 63.100 0.024 0.000 0.775 68 P CB 0.410 32.153 31.700 0.072 0.000 0.854 69 V N 3.215 123.170 119.914 0.069 0.000 2.493 69 V HA -0.027 4.078 4.120 -0.024 0.000 0.292 69 V C 0.627 176.764 176.094 0.073 0.000 1.016 69 V CA 0.570 62.901 62.300 0.052 0.000 1.097 69 V CB -0.569 31.273 31.823 0.032 0.000 0.947 69 V HN 0.637 nan 8.190 nan 0.000 0.479 70 D N 4.912 125.343 120.400 0.051 0.000 2.332 70 D HA 0.658 5.284 4.640 -0.024 0.000 0.252 70 D C -0.604 175.688 176.300 -0.013 0.000 1.050 70 D CA -0.594 53.413 54.000 0.011 0.000 0.970 70 D CB 1.809 42.615 40.800 0.010 0.000 1.141 70 D HN 0.237 nan 8.370 nan 0.000 0.485 71 V N -0.024 119.829 119.914 -0.103 0.000 2.851 71 V HA 0.316 4.421 4.120 -0.024 0.000 0.307 71 V C -0.634 175.455 176.094 -0.008 0.000 1.129 71 V CA -0.878 61.393 62.300 -0.048 0.000 0.932 71 V CB 1.714 33.488 31.823 -0.082 0.000 1.024 71 V HN 0.482 nan 8.190 nan 0.000 0.426 72 L N 4.095 125.385 121.223 0.110 0.000 2.280 72 L HA 0.592 4.918 4.340 -0.024 0.000 0.287 72 L C -0.456 176.454 176.870 0.066 0.000 1.023 72 L CA -0.614 54.333 54.840 0.180 0.000 0.819 72 L CB 1.759 43.968 42.059 0.249 0.000 1.212 72 L HN 0.417 nan 8.230 nan 0.000 0.420 73 V N 4.731 124.660 119.914 0.024 0.000 2.364 73 V HA 0.221 4.327 4.120 -0.024 0.000 0.272 73 V C 0.235 176.287 176.094 -0.069 0.000 1.036 73 V CA -0.654 61.609 62.300 -0.060 0.000 0.880 73 V CB 1.634 33.397 31.823 -0.099 0.000 0.991 73 V HN 0.390 nan 8.190 nan 0.000 0.460 74 V N 5.324 125.169 119.914 -0.115 0.000 2.455 74 V HA 0.721 4.827 4.120 -0.024 0.000 0.273 74 V C 0.550 176.468 176.094 -0.294 0.000 1.045 74 V CA 0.225 62.461 62.300 -0.106 0.000 0.976 74 V CB 0.680 32.484 31.823 -0.030 0.000 0.993 74 V HN 1.032 nan 8.190 nan 0.000 0.475 75 A N 2.889 125.620 122.820 -0.149 0.000 2.569 75 A HA 0.683 4.988 4.320 -0.024 0.000 0.290 75 A C -0.020 177.570 177.584 0.010 0.000 1.136 75 A CA -0.578 51.366 52.037 -0.154 0.000 0.710 75 A CB 0.922 19.847 19.000 -0.125 0.000 1.303 75 A HN 0.865 nan 8.150 nan 0.000 0.413 76 H N -0.874 118.311 119.070 0.192 0.000 2.539 76 H HA 0.224 4.765 4.556 -0.024 0.000 0.267 76 H C -0.423 174.605 175.328 -0.500 0.000 0.982 76 H CA 1.023 56.997 56.048 -0.123 0.000 1.146 76 H CB 0.095 29.739 29.762 -0.196 0.000 1.382 76 H HN 0.679 nan 8.280 nan 0.000 0.577 77 H N -1.127 118.054 119.070 0.185 0.000 2.996 77 H HA 0.208 4.749 4.556 -0.025 0.000 0.368 77 H C -2.447 172.922 175.328 0.068 0.000 1.185 77 H CA -2.214 53.903 56.048 0.116 0.000 1.160 77 H CB 2.068 31.895 29.762 0.109 0.000 1.820 77 H HN -0.010 nan 8.280 nan 0.000 0.547 78 P HA 0.190 nan 4.420 nan 0.000 0.274 78 P C -0.820 176.535 177.300 0.090 0.000 1.256 78 P CA -0.365 62.800 63.100 0.109 0.000 0.795 78 P CB 1.340 33.096 31.700 0.094 0.000 1.038 79 V N 0.355 120.300 119.914 0.051 0.000 3.049 79 V HA 0.252 4.358 4.120 -0.024 0.000 0.309 79 V C 0.090 176.191 176.094 0.011 0.000 1.148 79 V CA -1.071 61.246 62.300 0.028 0.000 0.990 79 V CB 2.552 34.386 31.823 0.018 0.000 1.039 79 V HN 0.532 nan 8.190 nan 0.000 0.430 80 V N 2.936 122.848 119.914 -0.002 0.000 2.963 80 V HA 0.419 4.525 4.120 -0.024 0.000 0.306 80 V C -2.379 173.695 176.094 -0.035 0.000 1.077 80 V CA -1.253 61.033 62.300 -0.022 0.000 1.124 80 V CB 0.162 31.968 31.823 -0.029 0.000 0.987 80 V HN 0.750 nan 8.190 nan 0.000 0.487 81 P HA 0.347 nan 4.420 nan 0.000 0.268 81 P C 0.949 178.225 177.300 -0.040 0.000 1.205 81 P CA 1.575 64.603 63.100 -0.120 0.000 0.771 81 P CB 0.887 32.357 31.700 -0.383 0.000 0.858 82 G N 1.445 110.318 108.800 0.122 0.000 2.199 82 G HA2 -0.235 3.711 3.960 -0.024 0.000 0.254 82 G HA3 -0.235 3.711 3.960 -0.024 0.000 0.254 82 G C 0.380 175.343 174.900 0.105 0.000 0.982 82 G CA 0.313 45.600 45.100 0.312 0.000 0.632 82 G HN 0.796 nan 8.290 nan 0.000 0.529 83 S N -0.807 114.913 115.700 0.034 0.000 2.632 83 S HA 0.711 5.167 4.470 -0.024 0.000 0.267 83 S C -0.048 174.519 174.600 -0.055 0.000 1.276 83 S CA -0.117 58.073 58.200 -0.017 0.000 0.998 83 S CB 2.487 65.676 63.200 -0.018 0.000 0.953 83 S HN 1.070 nan 8.310 nan 0.000 0.547 84 V N 2.259 122.128 119.914 -0.074 0.000 2.407 84 V HA 0.422 4.528 4.120 -0.024 0.000 0.291 84 V C -0.438 175.600 176.094 -0.093 0.000 1.018 84 V CA -0.587 61.647 62.300 -0.110 0.000 0.842 84 V CB 0.847 32.596 31.823 -0.122 0.000 0.996 84 V HN 0.836 nan 8.190 nan 0.000 0.426 85 I N 4.632 125.139 120.570 -0.105 0.000 2.354 85 I HA 0.416 4.572 4.170 -0.024 0.000 0.292 85 I C 0.202 176.256 176.117 -0.104 0.000 0.989 85 I CA -0.643 60.601 61.300 -0.095 0.000 1.188 85 I CB 1.463 39.404 38.000 -0.099 0.000 1.342 85 I HN 0.472 nan 8.210 nan 0.000 0.457 86 K N 5.454 125.802 120.400 -0.086 0.000 2.312 86 K HA 0.498 4.804 4.320 -0.024 0.000 0.287 86 K C -1.010 175.537 176.600 -0.089 0.000 1.062 86 K CA -0.340 55.898 56.287 -0.081 0.000 0.934 86 K CB 0.904 33.367 32.500 -0.061 0.000 1.027 86 K HN 0.583 nan 8.250 nan 0.000 0.478 87 C N 1.780 121.024 119.300 -0.094 0.000 3.044 87 C HA 0.538 4.984 4.460 -0.024 0.000 0.315 87 C C -0.553 174.389 174.990 -0.080 0.000 1.320 87 C CA -1.215 57.739 59.018 -0.106 0.000 1.582 87 C CB 1.597 29.265 27.740 -0.121 0.000 2.039 87 C HN 0.868 nan 8.230 nan 0.000 0.466 88 R N 1.155 121.607 120.500 -0.081 0.000 2.514 88 R HA 0.759 5.085 4.340 -0.024 0.000 0.301 88 R C -0.562 175.707 176.300 -0.053 0.000 0.962 88 R CA -0.221 55.845 56.100 -0.055 0.000 0.882 88 R CB 0.991 31.268 30.300 -0.037 0.000 1.143 88 R HN 0.780 nan 8.270 nan 0.000 0.452 89 A N 3.994 126.793 122.820 -0.035 0.000 2.440 89 A HA 0.240 4.545 4.320 -0.024 0.000 0.251 89 A C 0.826 178.405 177.584 -0.009 0.000 1.089 89 A CA -0.554 51.471 52.037 -0.020 0.000 0.779 89 A CB 0.051 19.044 19.000 -0.011 0.000 1.022 89 A HN 0.948 nan 8.150 nan 0.000 0.492 90 I N -0.351 120.221 120.570 0.002 0.000 4.442 90 I HA 0.518 4.673 4.170 -0.024 0.000 0.331 90 I C 0.238 176.372 176.117 0.028 0.000 1.364 90 I CA 0.754 62.059 61.300 0.008 0.000 1.207 90 I CB -0.255 37.743 38.000 -0.003 0.000 1.298 90 I HN 0.892 nan 8.210 nan 0.000 0.463 91 G N 0.896 109.726 108.800 0.050 0.000 2.313 91 G HA2 0.478 4.424 3.960 -0.024 0.000 0.296 91 G HA3 0.478 4.424 3.960 -0.024 0.000 0.296 91 G C -1.990 172.980 174.900 0.116 0.000 1.356 91 G CA -0.161 44.995 45.100 0.094 0.000 0.833 91 G HN 0.111 nan 8.290 nan 0.000 0.552 92 V N -0.192 119.823 119.914 0.168 0.000 2.789 92 V HA 0.734 4.839 4.120 -0.024 0.000 0.311 92 V C -0.754 175.432 176.094 0.154 0.000 1.073 92 V CA -0.880 61.494 62.300 0.123 0.000 0.921 92 V CB 1.715 33.577 31.823 0.066 0.000 1.009 92 V HN 0.933 nan 8.190 nan 0.000 0.426 93 L N 4.567 125.773 121.223 -0.028 0.000 2.272 93 L HA 0.740 5.065 4.340 -0.024 0.000 0.289 93 L C -0.423 176.264 176.870 -0.304 0.000 1.032 93 L CA -0.131 54.500 54.840 -0.349 0.000 0.810 93 L CB 1.221 42.999 42.059 -0.467 0.000 1.205 93 L HN 0.715 nan 8.230 nan 0.000 0.422 94 M N 6.206 125.605 119.600 -0.335 0.000 2.268 94 M HA 0.611 5.077 4.480 -0.024 0.000 0.344 94 M C -0.620 175.543 176.300 -0.228 0.000 1.106 94 M CA 0.313 55.483 55.300 -0.216 0.000 1.010 94 M CB 1.784 34.307 32.600 -0.128 0.000 1.649 94 M HN 0.556 nan 8.290 nan 0.000 0.443 95 M N 1.206 120.702 119.600 -0.172 0.000 2.658 95 M HA 0.520 4.985 4.480 -0.024 0.000 0.295 95 M C -0.987 175.264 176.300 -0.082 0.000 1.248 95 M CA -0.704 54.516 55.300 -0.133 0.000 0.843 95 M CB 2.789 35.289 32.600 -0.167 0.000 1.749 95 M HN 0.535 nan 8.290 nan 0.000 0.464 96 E N 1.230 121.408 120.200 -0.038 0.000 2.248 96 E HA 0.379 4.714 4.350 -0.024 0.000 0.267 96 E C -1.832 174.622 176.600 -0.245 0.000 0.877 96 E CA -0.575 55.793 56.400 -0.054 0.000 0.759 96 E CB 1.847 31.599 29.700 0.087 0.000 1.182 96 E HN 0.697 nan 8.360 nan 0.000 0.418 97 D N 1.976 122.068 120.400 -0.514 0.000 2.723 97 D HA 0.053 4.679 4.640 -0.024 0.000 0.247 97 D C 0.877 176.323 176.300 -1.423 0.000 1.134 97 D CA -0.415 52.922 54.000 -1.105 0.000 1.099 97 D CB 0.078 40.504 40.800 -0.623 0.000 1.287 97 D HN 0.432 nan 8.370 nan 0.000 0.634 98 E N -0.341 119.045 120.200 -1.356 0.000 2.427 98 E HA -0.091 4.245 4.350 -0.024 0.000 0.196 98 E C 0.864 177.308 176.600 -0.260 0.000 1.028 98 E CA 0.988 56.937 56.400 -0.752 0.000 0.864 98 E CB -0.363 29.067 29.700 -0.450 0.000 0.813 98 E HN 0.349 nan 8.360 nan 0.000 0.514 99 S N -0.893 114.629 115.700 -0.297 0.000 2.650 99 S HA 0.526 4.982 4.470 -0.024 0.000 0.240 99 S C 0.705 175.236 174.600 -0.114 0.000 1.007 99 S CA 0.177 58.288 58.200 -0.149 0.000 0.984 99 S CB 0.502 63.621 63.200 -0.136 0.000 0.910 99 S HN 0.578 nan 8.310 nan 0.000 0.509 100 G N 1.036 109.757 108.800 -0.132 0.000 2.280 100 G HA2 0.058 4.004 3.960 -0.024 0.000 0.277 100 G HA3 0.058 4.004 3.960 -0.024 0.000 0.277 100 G C -1.345 173.501 174.900 -0.090 0.000 1.288 100 G CA -0.712 44.342 45.100 -0.077 0.000 1.075 100 G HN 0.423 nan 8.290 nan 0.000 0.480 101 L N 0.641 121.830 121.223 -0.057 0.000 2.375 101 L HA 0.684 5.009 4.340 -0.024 0.000 0.271 101 L C -0.390 176.442 176.870 -0.064 0.000 1.107 101 L CA -0.459 54.349 54.840 -0.054 0.000 0.806 101 L CB 1.523 43.563 42.059 -0.031 0.000 1.146 101 L HN 0.671 nan 8.230 nan 0.000 0.447 102 D N 1.091 121.447 120.400 -0.074 0.000 2.990 102 D HA 0.348 4.974 4.640 -0.024 0.000 0.227 102 D C -1.420 174.825 176.300 -0.092 0.000 1.249 102 D CA -0.389 53.566 54.000 -0.075 0.000 0.891 102 D CB 1.647 42.395 40.800 -0.087 0.000 1.647 102 D HN 0.456 nan 8.370 nan 0.000 0.530 103 E N 2.698 122.856 120.200 -0.070 0.000 2.248 103 E HA 0.509 4.844 4.350 -0.024 0.000 0.267 103 E C -0.693 175.869 176.600 -0.062 0.000 0.877 103 E CA -1.155 55.198 56.400 -0.078 0.000 0.759 103 E CB 2.439 32.111 29.700 -0.046 0.000 1.182 103 E HN 0.153 nan 8.360 nan 0.000 0.418 104 K N 2.621 122.969 120.400 -0.088 0.000 2.463 104 K HA 0.427 4.733 4.320 -0.024 0.000 0.255 104 K C -0.250 176.348 176.600 -0.003 0.000 0.942 104 K CA -0.768 55.499 56.287 -0.035 0.000 0.814 104 K CB 2.051 34.515 32.500 -0.061 0.000 1.122 104 K HN 0.441 nan 8.250 nan 0.000 0.425 105 I N 2.811 123.392 120.570 0.019 0.000 2.754 105 I HA 0.010 4.166 4.170 -0.024 0.000 0.285 105 I C 0.324 176.471 176.117 0.051 0.000 1.166 105 I CA 0.081 61.399 61.300 0.030 0.000 1.417 105 I CB 0.349 38.356 38.000 0.012 0.000 1.382 105 I HN 0.300 nan 8.210 nan 0.000 0.588 106 I N 5.248 125.859 120.570 0.069 0.000 2.389 106 I HA 0.610 4.766 4.170 -0.024 0.000 0.288 106 I C 0.105 176.239 176.117 0.028 0.000 0.999 106 I CA -0.306 61.042 61.300 0.081 0.000 1.129 106 I CB 0.936 39.029 38.000 0.155 0.000 1.288 106 I HN 0.623 nan 8.210 nan 0.000 0.444 107 A N 6.262 129.074 122.820 -0.013 0.000 2.479 107 A HA 0.933 5.239 4.320 -0.024 0.000 0.296 107 A C -0.742 176.760 177.584 -0.137 0.000 1.121 107 A CA -0.546 51.452 52.037 -0.064 0.000 0.743 107 A CB 2.317 21.273 19.000 -0.072 0.000 1.323 107 A HN 0.571 nan 8.150 nan 0.000 0.415 108 V N -2.585 117.211 119.914 -0.195 0.000 3.074 108 V HA 0.842 4.948 4.120 -0.024 0.000 0.314 108 V C -3.160 172.698 176.094 -0.393 0.000 1.117 108 V CA -2.766 59.291 62.300 -0.406 0.000 1.014 108 V CB 1.582 33.168 31.823 -0.395 0.000 1.057 108 V HN 0.632 nan 8.190 nan 0.000 0.438 109 P HA 0.280 nan 4.420 nan 0.000 0.272 109 P C 0.066 177.268 177.300 -0.164 0.000 1.230 109 P CA 0.120 63.033 63.100 -0.311 0.000 0.788 109 P CB 0.328 31.849 31.700 -0.299 0.000 0.949 110 T N -1.677 112.827 114.554 -0.084 0.000 2.802 110 T HA 0.069 4.404 4.350 -0.024 0.000 0.305 110 T C 1.228 175.941 174.700 0.022 0.000 1.053 110 T CA -0.068 62.017 62.100 -0.025 0.000 1.058 110 T CB -0.042 68.813 68.868 -0.022 0.000 0.988 110 T HN 0.147 nan 8.240 nan 0.000 0.539 111 S N 0.213 115.938 115.700 0.041 0.000 2.428 111 S HA -0.033 4.423 4.470 -0.024 0.000 0.230 111 S C 1.882 176.518 174.600 0.061 0.000 1.014 111 S CA 0.860 59.103 58.200 0.072 0.000 0.957 111 S CB -0.389 62.850 63.200 0.065 0.000 0.784 111 S HN 0.857 nan 8.310 nan 0.000 0.499 112 K N 1.316 121.738 120.400 0.037 0.000 2.147 112 K HA 0.012 4.318 4.320 -0.024 0.000 0.205 112 K C 1.710 178.331 176.600 0.035 0.000 1.049 112 K CA 0.996 57.301 56.287 0.030 0.000 0.936 112 K CB -0.121 32.388 32.500 0.015 0.000 0.722 112 K HN 0.307 nan 8.250 nan 0.000 0.446 113 L N -0.551 120.692 121.223 0.033 0.000 2.131 113 L HA 0.050 4.376 4.340 -0.024 0.000 0.206 113 L C 0.434 177.357 176.870 0.089 0.000 1.087 113 L CA 0.534 55.399 54.840 0.041 0.000 0.767 113 L CB -0.095 41.971 42.059 0.012 0.000 0.917 113 L HN 0.204 nan 8.230 nan 0.000 0.441 114 D N -0.723 119.752 120.400 0.126 0.000 2.354 114 D HA 0.127 4.753 4.640 -0.024 0.000 0.230 114 D C 0.205 176.651 176.300 0.242 0.000 1.361 114 D CA -0.322 53.812 54.000 0.222 0.000 0.992 114 D CB 1.657 42.680 40.800 0.373 0.000 1.409 114 D HN -0.056 nan 8.370 nan 0.000 0.573 115 I N 2.836 123.504 120.570 0.164 0.000 2.567 115 I HA -0.171 3.985 4.170 -0.024 0.000 0.257 115 I C 2.112 178.317 176.117 0.146 0.000 1.184 115 I CA 1.875 63.254 61.300 0.131 0.000 1.451 115 I CB 0.168 38.221 38.000 0.089 0.000 1.089 115 I HN 0.533 nan 8.210 nan 0.000 0.441 116 T N -2.967 111.675 114.554 0.146 0.000 3.118 116 T HA -0.048 4.288 4.350 -0.024 0.000 0.260 116 T C 1.258 175.891 174.700 -0.111 0.000 1.139 116 T CA 0.623 62.761 62.100 0.064 0.000 1.085 116 T CB -0.717 68.163 68.868 0.021 0.000 0.934 116 T HN 0.260 nan 8.240 nan 0.000 0.518 117 F N 1.325 121.290 119.950 0.024 0.000 2.732 117 F HA 0.323 4.836 4.527 -0.023 0.000 0.303 117 F C 1.927 177.604 175.800 -0.205 0.000 1.110 117 F CA -0.711 57.197 58.000 -0.154 0.000 1.355 117 F CB -0.107 38.817 39.000 -0.127 0.000 1.081 117 F HN 0.145 nan 8.300 nan 0.000 0.565 118 D N 0.407 120.843 120.400 0.060 0.000 2.097 118 D HA -0.207 4.418 4.640 -0.024 0.000 0.195 118 D C 1.716 178.040 176.300 0.041 0.000 0.989 118 D CA 1.518 55.566 54.000 0.079 0.000 0.827 118 D CB -0.073 40.802 40.800 0.124 0.000 0.966 118 D HN 0.517 nan 8.370 nan 0.000 0.456 119 H N -0.882 118.211 119.070 0.039 0.000 2.556 119 H HA 0.202 4.743 4.556 -0.023 0.000 0.268 119 H C 0.551 175.898 175.328 0.030 0.000 0.996 119 H CA -0.007 56.055 56.048 0.023 0.000 1.157 119 H CB -0.492 29.271 29.762 0.002 0.000 1.355 119 H HN 0.046 nan 8.280 nan 0.000 0.597 120 I N 2.250 122.626 120.570 -0.324 0.000 2.287 120 I HA 0.120 4.275 4.170 -0.024 0.000 0.290 120 I C 0.294 176.386 176.117 -0.043 0.000 1.069 120 I CA -0.324 60.885 61.300 -0.153 0.000 1.237 120 I CB 1.145 39.068 38.000 -0.128 0.000 1.418 120 I HN 0.258 nan 8.210 nan 0.000 0.481 121 K N 4.275 124.666 120.400 -0.015 0.000 2.399 121 K HA 0.325 4.631 4.320 -0.024 0.000 0.196 121 K C 0.319 176.916 176.600 -0.005 0.000 1.103 121 K CA 0.332 56.617 56.287 -0.003 0.000 0.986 121 K CB 1.106 33.611 32.500 0.009 0.000 0.952 121 K HN 0.499 nan 8.250 nan 0.000 0.541 122 E N 0.182 120.376 120.200 -0.011 0.000 2.446 122 E HA 0.151 4.486 4.350 -0.024 0.000 0.276 122 E C 0.514 177.090 176.600 -0.039 0.000 0.969 122 E CA -0.642 55.747 56.400 -0.018 0.000 0.800 122 E CB 1.315 31.005 29.700 -0.017 0.000 1.341 122 E HN -0.221 nan 8.360 nan 0.000 0.460 123 L N 1.233 122.418 121.223 -0.063 0.000 2.079 123 L HA -0.147 4.178 4.340 -0.024 0.000 0.210 123 L C 1.408 178.180 176.870 -0.162 0.000 1.081 123 L CA 1.802 56.562 54.840 -0.133 0.000 0.752 123 L CB -0.442 41.493 42.059 -0.206 0.000 0.896 123 L HN 0.488 nan 8.230 nan 0.000 0.433 124 D N -0.473 119.852 120.400 -0.125 0.000 2.403 124 D HA -0.131 4.494 4.640 -0.024 0.000 0.227 124 D C 1.207 177.470 176.300 -0.061 0.000 0.995 124 D CA 0.638 54.576 54.000 -0.103 0.000 0.928 124 D CB 0.041 40.797 40.800 -0.073 0.000 0.887 124 D HN 0.408 nan 8.370 nan 0.000 0.529 125 D N -0.470 119.903 120.400 -0.045 0.000 2.366 125 D HA 0.072 4.697 4.640 -0.024 0.000 0.205 125 D C 1.014 177.312 176.300 -0.004 0.000 1.022 125 D CA -0.034 53.961 54.000 -0.007 0.000 0.868 125 D CB 0.858 41.659 40.800 0.003 0.000 0.953 125 D HN 0.214 nan 8.370 nan 0.000 0.514 126 L N 0.785 121.990 121.223 -0.030 0.000 2.464 126 L HA 0.085 4.411 4.340 -0.024 0.000 0.264 126 L C 0.933 177.796 176.870 -0.012 0.000 1.199 126 L CA -0.596 54.236 54.840 -0.013 0.000 0.818 126 L CB 0.764 42.808 42.059 -0.026 0.000 1.102 126 L HN 0.037 nan 8.230 nan 0.000 0.473 127 C N 2.014 121.323 119.300 0.014 0.000 2.465 127 C HA -0.083 4.362 4.460 -0.024 0.000 0.402 127 C C 1.895 176.887 174.990 0.003 0.000 1.448 127 C CA 0.019 59.047 59.018 0.016 0.000 1.589 127 C CB -0.457 27.304 27.740 0.035 0.000 2.535 127 C HN 0.988 nan 8.230 nan 0.000 0.600 128 E N 2.902 123.101 120.200 -0.001 0.000 2.072 128 E HA -0.205 4.131 4.350 -0.024 0.000 0.191 128 E C 1.853 178.469 176.600 0.026 0.000 0.985 128 E CA 1.297 57.694 56.400 -0.005 0.000 0.801 128 E CB -0.064 29.634 29.700 -0.004 0.000 0.750 128 E HN 0.867 nan 8.360 nan 0.000 0.452 129 M N 0.672 120.291 119.600 0.032 0.000 2.229 129 M HA -0.072 4.394 4.480 -0.024 0.000 0.264 129 M C 1.970 178.310 176.300 0.067 0.000 1.063 129 M CA 0.852 56.179 55.300 0.045 0.000 1.114 129 M CB -0.205 32.414 32.600 0.031 0.000 1.387 129 M HN 0.265 nan 8.290 nan 0.000 0.420 130 L N -0.137 121.125 121.223 0.064 0.000 2.093 130 L HA -0.126 4.200 4.340 -0.024 0.000 0.208 130 L C 1.948 178.898 176.870 0.132 0.000 1.085 130 L CA 1.921 56.813 54.840 0.086 0.000 0.755 130 L CB -0.707 41.398 42.059 0.076 0.000 0.904 130 L HN 0.241 nan 8.230 nan 0.000 0.435 131 K N -0.557 119.914 120.400 0.118 0.000 2.155 131 K HA -0.128 4.178 4.320 -0.024 0.000 0.203 131 K C 2.066 178.847 176.600 0.302 0.000 1.052 131 K CA 1.340 57.745 56.287 0.197 0.000 0.948 131 K CB 0.031 32.526 32.500 -0.008 0.000 0.728 131 K HN 0.323 nan 8.250 nan 0.000 0.448 132 K N 0.354 120.879 120.400 0.209 0.000 2.076 132 K HA -0.079 4.226 4.320 -0.024 0.000 0.204 132 K C 2.037 178.779 176.600 0.237 0.000 1.051 132 K CA 0.759 57.179 56.287 0.223 0.000 0.949 132 K CB -0.008 32.580 32.500 0.147 0.000 0.726 132 K HN -0.014 nan 8.250 nan 0.000 0.443 133 R N 1.327 121.936 120.500 0.182 0.000 2.117 133 R HA -0.152 4.174 4.340 -0.024 0.000 0.243 133 R C 1.936 178.392 176.300 0.261 0.000 1.143 133 R CA 1.484 57.695 56.100 0.185 0.000 0.968 133 R CB -0.263 30.108 30.300 0.119 0.000 0.863 133 R HN 0.163 nan 8.270 nan 0.000 0.444 134 I N -0.373 120.364 120.570 0.278 0.000 2.233 134 I HA -0.226 3.930 4.170 -0.024 0.000 0.243 134 I C 2.149 178.508 176.117 0.404 0.000 1.093 134 I CA 0.953 62.457 61.300 0.339 0.000 1.380 134 I CB -0.206 38.015 38.000 0.369 0.000 1.067 134 I HN 0.055 nan 8.210 nan 0.000 0.413 135 V N 0.560 120.680 119.914 0.343 0.000 2.343 135 V HA -0.325 3.781 4.120 -0.024 0.000 0.247 135 V C 2.524 178.779 176.094 0.267 0.000 1.051 135 V CA 2.012 64.466 62.300 0.257 0.000 1.036 135 V CB -1.024 30.937 31.823 0.231 0.000 0.654 135 V HN 0.519 nan 8.190 nan 0.000 0.451 136 H N -0.907 118.297 119.070 0.224 0.000 2.387 136 H HA -0.223 4.318 4.556 -0.024 0.000 0.299 136 H C 2.258 177.723 175.328 0.228 0.000 1.090 136 H CA 2.275 58.474 56.048 0.252 0.000 1.332 136 H CB -0.084 29.805 29.762 0.211 0.000 1.386 136 H HN 0.452 nan 8.280 nan 0.000 0.516 137 F N 0.590 120.596 119.950 0.093 0.000 2.075 137 F HA -0.190 4.319 4.527 -0.030 0.000 0.297 137 F C 2.015 177.609 175.800 -0.343 0.000 1.113 137 F CA 1.495 59.382 58.000 -0.189 0.000 1.218 137 F CB -0.860 37.897 39.000 -0.406 0.000 0.984 137 F HN 0.017 nan 8.300 nan 0.000 0.472 138 F N 0.970 120.811 119.950 -0.182 0.000 2.234 138 F HA -0.082 4.431 4.527 -0.024 0.000 0.299 138 F C 2.328 178.065 175.800 -0.105 0.000 1.087 138 F CA 1.495 59.356 58.000 -0.231 0.000 1.340 138 F CB -0.593 38.353 39.000 -0.089 0.000 1.031 138 F HN 0.057 nan 8.300 nan 0.000 0.500 139 E N -1.392 118.776 120.200 -0.054 0.000 2.427 139 E HA -0.112 4.224 4.350 -0.024 0.000 0.196 139 E C 1.121 177.368 176.600 -0.588 0.000 1.028 139 E CA 0.690 56.927 56.400 -0.272 0.000 0.864 139 E CB -0.030 29.465 29.700 -0.342 0.000 0.813 139 E HN 0.532 nan 8.360 nan 0.000 0.514 140 H N -1.716 117.241 119.070 -0.187 0.000 3.241 140 H HA 0.010 4.551 4.556 -0.025 0.000 0.260 140 H C 1.246 176.438 175.328 -0.226 0.000 1.084 140 H CA 0.183 56.093 56.048 -0.230 0.000 1.203 140 H CB 0.366 29.908 29.762 -0.368 0.000 1.524 140 H HN 0.279 nan 8.280 nan 0.000 0.521 141 Y N 1.203 121.201 120.300 -0.502 0.000 2.583 141 Y HA 0.236 4.768 4.550 -0.030 0.000 0.293 141 Y C 1.226 176.915 175.900 -0.352 0.000 1.157 141 Y CA 0.131 57.876 58.100 -0.591 0.000 1.315 141 Y CB -0.050 37.621 38.460 -1.315 0.000 1.021 141 Y HN -0.164 nan 8.280 nan 0.000 0.536 142 K N 0.133 120.159 120.400 -0.624 0.000 2.373 142 K HA 0.040 4.346 4.320 -0.024 0.000 0.202 142 K C 0.545 177.002 176.600 -0.238 0.000 1.025 142 K CA 0.206 56.172 56.287 -0.535 0.000 1.115 142 K CB 0.244 32.379 32.500 -0.608 0.000 0.858 142 K HN 0.153 nan 8.250 nan 0.000 0.525 143 D N 1.245 121.556 120.400 -0.148 0.000 2.221 143 D HA -0.142 4.484 4.640 -0.024 0.000 0.204 143 D C 1.179 177.450 176.300 -0.048 0.000 0.982 143 D CA 1.099 55.066 54.000 -0.054 0.000 0.857 143 D CB 0.233 41.038 40.800 0.009 0.000 0.934 143 D HN 0.223 nan 8.370 nan 0.000 0.475 144 L N 0.167 121.350 121.223 -0.068 0.000 2.653 144 L HA 0.210 4.536 4.340 -0.024 0.000 0.231 144 L C 0.570 177.406 176.870 -0.056 0.000 1.153 144 L CA -0.035 54.776 54.840 -0.047 0.000 0.933 144 L CB 0.209 42.246 42.059 -0.036 0.000 1.175 144 L HN -0.161 nan 8.230 nan 0.000 0.473 145 E N 1.408 121.559 120.200 -0.082 0.000 2.109 145 E HA 0.173 4.509 4.350 -0.024 0.000 0.278 145 E C -0.387 176.180 176.600 -0.054 0.000 0.954 145 E CA -0.789 55.563 56.400 -0.080 0.000 0.779 145 E CB 1.018 30.641 29.700 -0.129 0.000 1.093 145 E HN -0.150 nan 8.360 nan 0.000 0.401 146 K N 1.808 122.188 120.400 -0.034 0.000 2.440 146 K HA 0.019 4.324 4.320 -0.024 0.000 0.275 146 K C 0.799 177.393 176.600 -0.010 0.000 1.082 146 K CA 1.514 57.792 56.287 -0.016 0.000 1.135 146 K CB 0.166 32.659 32.500 -0.012 0.000 0.864 146 K HN 0.799 nan 8.250 nan 0.000 0.479 147 G N 2.469 111.280 108.800 0.018 0.000 2.175 147 G HA2 -0.227 3.718 3.960 -0.024 0.000 0.244 147 G HA3 -0.227 3.718 3.960 -0.024 0.000 0.244 147 G C -0.280 174.658 174.900 0.062 0.000 0.982 147 G CA -0.187 44.943 45.100 0.049 0.000 0.641 147 G HN 0.414 nan 8.290 nan 0.000 0.527 148 K N 0.799 121.206 120.400 0.011 0.000 2.183 148 K HA 0.586 4.891 4.320 -0.024 0.000 0.274 148 K C 0.249 176.869 176.600 0.033 0.000 1.009 148 K CA -0.436 55.805 56.287 -0.077 0.000 0.888 148 K CB 1.272 33.679 32.500 -0.155 0.000 1.078 148 K HN 0.616 nan 8.250 nan 0.000 0.459 149 W N 0.339 121.582 121.300 -0.096 0.000 3.062 149 W HA 0.676 5.324 4.660 -0.021 0.000 0.336 149 W C -1.566 174.905 176.519 -0.081 0.000 1.224 149 W CA -1.030 56.255 57.345 -0.100 0.000 1.159 149 W CB 0.522 29.931 29.460 -0.083 0.000 1.454 149 W HN 0.049 nan 8.180 nan 0.000 0.569 150 V N 2.005 122.022 119.914 0.173 0.000 2.777 150 V HA 0.376 4.482 4.120 -0.024 0.000 0.306 150 V C -0.934 175.291 176.094 0.218 0.000 1.112 150 V CA -0.691 61.652 62.300 0.071 0.000 0.917 150 V CB 1.789 33.648 31.823 0.059 0.000 1.018 150 V HN 0.536 nan 8.190 nan 0.000 0.426 151 K N 3.274 123.813 120.400 0.231 0.000 2.471 151 K HA 0.689 4.995 4.320 -0.024 0.000 0.252 151 K C -1.326 175.302 176.600 0.047 0.000 0.938 151 K CA -0.428 55.955 56.287 0.159 0.000 0.796 151 K CB 2.069 34.722 32.500 0.256 0.000 1.161 151 K HN 0.419 nan 8.250 nan 0.000 0.425 152 V N 4.731 124.635 119.914 -0.016 0.000 2.455 152 V HA 0.113 4.218 4.120 -0.024 0.000 0.273 152 V C 1.064 177.110 176.094 -0.081 0.000 1.045 152 V CA 0.443 62.678 62.300 -0.107 0.000 0.976 152 V CB 0.933 32.652 31.823 -0.173 0.000 0.993 152 V HN 1.074 nan 8.190 nan 0.000 0.475 153 T N 0.992 115.486 114.554 -0.100 0.000 3.014 153 T HA 0.534 4.870 4.350 -0.024 0.000 0.250 153 T C 0.716 175.383 174.700 -0.055 0.000 1.060 153 T CA 0.443 62.514 62.100 -0.048 0.000 1.040 153 T CB 0.654 69.508 68.868 -0.023 0.000 0.971 153 T HN 1.145 nan 8.240 nan 0.000 0.497 154 G N -0.265 108.442 108.800 -0.154 0.000 2.333 154 G HA2 0.408 4.353 3.960 -0.024 0.000 0.288 154 G HA3 0.408 4.353 3.960 -0.024 0.000 0.288 154 G C -2.327 172.394 174.900 -0.298 0.000 1.286 154 G CA -1.138 43.896 45.100 -0.109 0.000 0.865 154 G HN 0.258 nan 8.290 nan 0.000 0.506 155 W N -0.350 120.957 121.300 0.013 0.000 2.844 155 W HA 0.695 5.340 4.660 -0.024 0.000 0.340 155 W C 0.421 176.944 176.519 0.007 0.000 1.093 155 W CA -0.124 57.226 57.345 0.009 0.000 1.212 155 W CB 2.278 31.747 29.460 0.015 0.000 1.422 155 W HN 0.902 nan 8.180 nan 0.000 0.515 156 G N 0.893 109.844 108.800 0.251 0.000 2.471 156 G HA2 0.517 4.462 3.960 -0.024 0.000 0.332 156 G HA3 0.517 4.462 3.960 -0.024 0.000 0.332 156 G C -0.835 174.148 174.900 0.139 0.000 1.176 156 G CA -0.600 44.591 45.100 0.152 0.000 0.949 156 G HN 0.458 nan 8.290 nan 0.000 0.488 157 D N -0.966 119.485 120.400 0.086 0.000 2.506 157 D HA 0.138 4.763 4.640 -0.024 0.000 0.272 157 D C 1.312 177.640 176.300 0.046 0.000 1.214 157 D CA -0.751 53.284 54.000 0.058 0.000 1.067 157 D CB 1.026 41.849 40.800 0.038 0.000 1.117 157 D HN 0.355 nan 8.370 nan 0.000 0.578 158 K N -0.835 119.583 120.400 0.030 0.000 2.103 158 K HA -0.095 4.211 4.320 -0.024 0.000 0.207 158 K C 1.822 178.434 176.600 0.019 0.000 1.048 158 K CA 0.972 57.273 56.287 0.022 0.000 0.930 158 K CB -0.130 32.377 32.500 0.012 0.000 0.716 158 K HN 0.295 nan 8.250 nan 0.000 0.444 159 V N 1.250 121.175 119.914 0.019 0.000 2.379 159 V HA -0.211 3.895 4.120 -0.024 0.000 0.245 159 V C 2.268 178.373 176.094 0.018 0.000 1.044 159 V CA 1.749 64.058 62.300 0.016 0.000 1.036 159 V CB -0.429 31.403 31.823 0.015 0.000 0.664 159 V HN 0.306 nan 8.190 nan 0.000 0.453 160 K N 1.436 121.851 120.400 0.025 0.000 2.015 160 K HA -0.213 4.093 4.320 -0.024 0.000 0.216 160 K C 2.104 178.718 176.600 0.024 0.000 1.052 160 K CA 2.189 58.492 56.287 0.028 0.000 0.937 160 K CB -1.045 31.479 32.500 0.041 0.000 0.719 160 K HN 0.367 nan 8.250 nan 0.000 0.446 161 A N 0.760 123.597 122.820 0.029 0.000 1.892 161 A HA -0.256 4.050 4.320 -0.024 0.000 0.218 161 A C 2.061 179.652 177.584 0.012 0.000 1.188 161 A CA 2.248 54.298 52.037 0.022 0.000 0.631 161 A CB -0.729 18.286 19.000 0.026 0.000 0.822 161 A HN 0.595 nan 8.150 nan 0.000 0.447 162 E N -1.166 119.040 120.200 0.010 0.000 2.150 162 E HA -0.108 4.228 4.350 -0.024 0.000 0.193 162 E C 2.033 178.636 176.600 0.004 0.000 0.985 162 E CA 1.449 57.851 56.400 0.004 0.000 0.814 162 E CB -0.249 29.453 29.700 0.004 0.000 0.752 162 E HN 0.641 nan 8.360 nan 0.000 0.466 163 T N 1.240 115.799 114.554 0.007 0.000 2.812 163 T HA -0.089 4.246 4.350 -0.024 0.000 0.264 163 T C 1.702 176.405 174.700 0.005 0.000 1.042 163 T CA 0.484 62.588 62.100 0.006 0.000 1.140 163 T CB -0.069 68.804 68.868 0.009 0.000 0.870 163 T HN -0.018 nan 8.240 nan 0.000 0.445 164 L N 0.953 122.180 121.223 0.007 0.000 2.017 164 L HA 0.041 4.366 4.340 -0.024 0.000 0.208 164 L C 2.271 179.143 176.870 0.004 0.000 1.073 164 L CA 1.396 56.239 54.840 0.006 0.000 0.745 164 L CB -0.989 41.075 42.059 0.007 0.000 0.894 164 L HN 0.311 nan 8.230 nan 0.000 0.432 165 I N -0.979 119.593 120.570 0.003 0.000 2.226 165 I HA -0.325 3.831 4.170 -0.024 0.000 0.245 165 I C 2.519 178.636 176.117 -0.000 0.000 1.100 165 I CA 1.157 62.457 61.300 0.000 0.000 1.374 165 I CB -0.286 37.711 38.000 -0.004 0.000 1.057 165 I HN 0.222 nan 8.210 nan 0.000 0.413 166 K N 1.361 121.760 120.400 -0.000 0.000 2.002 166 K HA -0.207 4.098 4.320 -0.024 0.000 0.209 166 K C 1.987 178.587 176.600 0.000 0.000 1.048 166 K CA 1.659 57.945 56.287 -0.001 0.000 0.930 166 K CB -0.039 32.460 32.500 -0.000 0.000 0.714 166 K HN 0.268 nan 8.250 nan 0.000 0.438 167 E N -0.721 119.480 120.200 0.001 0.000 2.118 167 E HA -0.174 4.161 4.350 -0.024 0.000 0.195 167 E C 2.024 178.625 176.600 0.002 0.000 0.992 167 E CA 1.131 57.532 56.400 0.001 0.000 0.804 167 E CB -0.243 29.458 29.700 0.002 0.000 0.741 167 E HN 0.567 nan 8.360 nan 0.000 0.458 168 G N 1.217 110.019 108.800 0.003 0.000 2.418 168 G HA2 -0.230 3.716 3.960 -0.024 0.000 0.217 168 G HA3 -0.230 3.716 3.960 -0.024 0.000 0.217 168 G C 1.597 176.500 174.900 0.005 0.000 1.158 168 G CA 0.544 45.648 45.100 0.005 0.000 0.771 168 G HN 0.104 nan 8.290 nan 0.000 0.545 169 I N 0.846 121.417 120.570 0.003 0.000 2.113 169 I HA -0.135 4.021 4.170 -0.024 0.000 0.238 169 I C 2.316 178.433 176.117 -0.000 0.000 1.070 169 I CA 1.320 62.620 61.300 0.001 0.000 1.332 169 I CB -0.181 37.817 38.000 -0.003 0.000 1.044 169 I HN 0.041 nan 8.210 nan 0.000 0.402 170 D N 0.317 120.717 120.400 -0.001 0.000 2.221 170 D HA -0.213 4.413 4.640 -0.024 0.000 0.204 170 D C 2.141 178.441 176.300 -0.001 0.000 0.982 170 D CA 1.009 55.008 54.000 -0.001 0.000 0.857 170 D CB -0.315 40.485 40.800 -0.001 0.000 0.934 170 D HN 0.260 nan 8.370 nan 0.000 0.475 171 R N 0.424 120.923 120.500 -0.000 0.000 2.276 171 R HA -0.043 4.282 4.340 -0.024 0.000 0.203 171 R C 0.827 177.127 176.300 -0.001 0.000 1.017 171 R CA -0.040 56.059 56.100 -0.001 0.000 1.010 171 R CB 0.152 30.451 30.300 -0.001 0.000 0.900 171 R HN -0.012 nan 8.270 nan 0.000 0.469 172 N N 0.000 118.700 118.700 -0.000 0.000 1.763 172 N HA 0.000 4.726 4.740 -0.024 0.000 0.220 172 N CA 0.000 53.050 53.050 0.000 0.000 0.885 172 N CB 0.000 38.489 38.487 0.003 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667