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 1m9f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 V N 0.706 120.642 119.914 0.036 0.000 2.407 2 V HA -0.063 4.057 4.120 0.000 0.000 0.245 2 V C 0.685 176.809 176.094 0.051 0.000 1.041 2 V CA 1.450 63.774 62.300 0.040 0.000 1.040 2 V CB -0.324 31.525 31.823 0.044 0.000 0.671 2 V HN 0.726 nan 8.190 nan 0.000 0.455 3 N N 1.530 120.267 118.700 0.062 0.000 2.408 3 N HA 0.287 5.027 4.740 0.000 0.000 0.257 3 N C -2.532 173.005 175.510 0.045 0.000 1.064 3 N CA -1.467 51.623 53.050 0.067 0.000 0.952 3 N CB 0.726 39.273 38.487 0.100 0.000 1.093 3 N HN 0.292 nan 8.380 nan 0.000 0.490 4 P HA 0.195 nan 4.420 nan 0.000 0.274 4 P C -0.533 176.793 177.300 0.042 0.000 1.237 4 P CA -0.211 62.916 63.100 0.045 0.000 0.793 4 P CB 0.741 32.473 31.700 0.052 0.000 0.977 5 T N 0.607 115.197 114.554 0.061 0.000 2.829 5 T HA 0.464 4.814 4.350 0.000 0.000 0.280 5 T C -0.332 174.445 174.700 0.129 0.000 0.999 5 T CA -0.419 61.728 62.100 0.077 0.000 0.983 5 T CB 1.152 70.057 68.868 0.063 0.000 0.968 5 T HN 0.099 nan 8.240 nan 0.000 0.446 6 V N 3.750 123.769 119.914 0.176 0.000 2.864 6 V HA 0.767 4.887 4.120 0.000 0.000 0.314 6 V C -1.005 175.231 176.094 0.237 0.000 1.073 6 V CA -1.017 61.396 62.300 0.187 0.000 0.956 6 V CB 1.746 33.690 31.823 0.201 0.000 1.023 6 V HN 0.872 nan 8.190 nan 0.000 0.435 7 F N 2.358 122.391 119.950 0.138 0.000 2.546 7 F HA 0.871 5.398 4.527 0.000 0.000 0.320 7 F C -1.615 174.385 175.800 0.334 0.000 1.076 7 F CA -1.274 56.791 58.000 0.109 0.000 0.928 7 F CB 1.425 40.462 39.000 0.060 0.000 1.189 7 F HN 0.209 nan 8.300 nan 0.000 0.465 8 F N 1.876 121.985 119.950 0.264 0.000 2.482 8 F HA 0.375 4.902 4.527 0.000 0.000 0.331 8 F C -0.404 175.577 175.800 0.302 0.000 1.115 8 F CA -1.479 56.665 58.000 0.240 0.000 0.955 8 F CB 1.542 40.749 39.000 0.344 0.000 1.136 8 F HN 0.476 nan 8.300 nan 0.000 0.452 9 D N 4.140 124.818 120.400 0.463 0.000 2.373 9 D HA 0.285 4.925 4.640 0.000 0.000 0.227 9 D C 0.128 176.562 176.300 0.223 0.000 1.091 9 D CA -0.080 54.103 54.000 0.305 0.000 0.840 9 D CB 1.388 42.351 40.800 0.272 0.000 1.060 9 D HN 0.094 nan 8.370 nan 0.000 0.502 10 I N 1.732 122.414 120.570 0.188 0.000 2.472 10 I HA 0.478 4.648 4.170 0.000 0.000 0.290 10 I C 0.640 176.803 176.117 0.076 0.000 1.016 10 I CA -0.722 60.664 61.300 0.143 0.000 1.348 10 I CB 0.996 39.065 38.000 0.115 0.000 1.417 10 I HN 0.249 nan 8.210 nan 0.000 0.521 11 A N 6.033 128.881 122.820 0.047 0.000 2.423 11 A HA 0.812 5.132 4.320 0.000 0.000 0.304 11 A C -1.123 176.424 177.584 -0.061 0.000 1.104 11 A CA -0.508 51.531 52.037 0.004 0.000 0.757 11 A CB 1.888 20.896 19.000 0.014 0.000 1.313 11 A HN 0.382 nan 8.150 nan 0.000 0.423 12 V N 2.140 121.991 119.914 -0.106 0.000 2.409 12 V HA 0.352 4.472 4.120 0.000 0.000 0.290 12 V C -0.768 175.243 176.094 -0.138 0.000 1.017 12 V CA -0.382 61.778 62.300 -0.233 0.000 0.841 12 V CB 1.127 32.723 31.823 -0.379 0.000 1.003 12 V HN 0.993 nan 8.190 nan 0.000 0.426 13 D N 4.608 124.937 120.400 -0.118 0.000 2.686 13 D HA -0.201 4.439 4.640 0.000 0.000 0.235 13 D C 1.375 177.655 176.300 -0.033 0.000 1.160 13 D CA 1.896 55.861 54.000 -0.059 0.000 0.645 13 D CB -0.905 39.869 40.800 -0.044 0.000 1.039 13 D HN 1.382 nan 8.370 nan 0.000 0.423 14 G N -0.947 107.837 108.800 -0.027 0.000 2.253 14 G HA2 -0.323 3.637 3.960 0.000 0.000 0.251 14 G HA3 -0.323 3.637 3.960 0.000 0.000 0.251 14 G C 0.051 174.948 174.900 -0.005 0.000 0.998 14 G CA 0.424 45.518 45.100 -0.011 0.000 0.621 14 G HN 0.400 nan 8.290 nan 0.000 0.524 15 E N 1.447 121.641 120.200 -0.011 0.000 2.216 15 E HA 0.490 4.840 4.350 0.000 0.000 0.279 15 E C -2.537 174.066 176.600 0.006 0.000 0.997 15 E CA -2.390 54.011 56.400 0.002 0.000 0.817 15 E CB 1.201 30.905 29.700 0.007 0.000 1.096 15 E HN 0.139 nan 8.360 nan 0.000 0.393 16 P HA -0.005 nan 4.420 nan 0.000 0.267 16 P C 0.221 177.539 177.300 0.029 0.000 1.205 16 P CA -0.028 63.088 63.100 0.027 0.000 0.765 16 P CB 0.594 32.312 31.700 0.028 0.000 0.828 17 L N 3.285 124.529 121.223 0.035 0.000 2.453 17 L HA 0.597 4.937 4.340 0.000 0.000 0.190 17 L C 0.805 177.701 176.870 0.045 0.000 1.093 17 L CA 1.638 56.504 54.840 0.044 0.000 0.834 17 L CB -0.389 41.696 42.059 0.043 0.000 1.090 17 L HN 0.605 nan 8.230 nan 0.000 0.489 18 G N -0.706 108.125 108.800 0.051 0.000 2.313 18 G HA2 0.252 4.212 3.960 0.000 0.000 0.296 18 G HA3 0.252 4.212 3.960 0.000 0.000 0.296 18 G C -1.690 173.248 174.900 0.064 0.000 1.356 18 G CA -0.728 44.398 45.100 0.044 0.000 0.833 18 G HN 0.211 nan 8.290 nan 0.000 0.552 19 R N -0.420 120.107 120.500 0.044 0.000 2.407 19 R HA 0.721 5.061 4.340 0.000 0.000 0.303 19 R C -0.928 175.374 176.300 0.003 0.000 0.981 19 R CA -0.509 55.634 56.100 0.072 0.000 0.905 19 R CB 1.692 32.014 30.300 0.036 0.000 1.099 19 R HN 0.405 nan 8.270 nan 0.000 0.459 20 V N 3.446 123.357 119.914 -0.006 0.000 2.555 20 V HA 0.430 4.550 4.120 0.000 0.000 0.302 20 V C -0.378 175.456 176.094 -0.433 0.000 1.038 20 V CA -0.678 61.472 62.300 -0.251 0.000 0.887 20 V CB 1.697 33.330 31.823 -0.317 0.000 0.991 20 V HN 0.995 nan 8.190 nan 0.000 0.434 21 S N 3.510 118.894 115.700 -0.526 0.000 2.600 21 S HA 0.902 5.372 4.470 0.000 0.000 0.300 21 S C -1.159 173.005 174.600 -0.728 0.000 1.087 21 S CA -0.635 57.303 58.200 -0.436 0.000 0.965 21 S CB 1.820 64.943 63.200 -0.129 0.000 1.089 21 S HN 0.341 nan 8.310 nan 0.000 0.496 22 F N 0.133 119.998 119.950 -0.142 0.000 2.565 22 F HA 0.523 5.050 4.527 0.000 0.000 0.313 22 F C 0.206 175.881 175.800 -0.207 0.000 1.091 22 F CA -0.852 57.011 58.000 -0.229 0.000 0.915 22 F CB 1.778 40.574 39.000 -0.341 0.000 1.208 22 F HN 0.755 nan 8.300 nan 0.000 0.453 23 E N 3.402 123.542 120.200 -0.101 0.000 2.229 23 E HA 0.456 4.806 4.350 0.000 0.000 0.283 23 E C -1.469 174.837 176.600 -0.491 0.000 1.030 23 E CA -0.407 55.863 56.400 -0.218 0.000 0.836 23 E CB 0.801 30.402 29.700 -0.164 0.000 1.068 23 E HN 0.611 nan 8.360 nan 0.000 0.401 24 L N 5.173 126.204 121.223 -0.319 0.000 2.287 24 L HA 0.320 4.660 4.340 0.000 0.000 0.287 24 L C -0.522 176.226 176.870 -0.204 0.000 1.022 24 L CA -0.951 53.697 54.840 -0.319 0.000 0.814 24 L CB 0.728 42.762 42.059 -0.040 0.000 1.217 24 L HN 0.635 nan 8.230 nan 0.000 0.420 25 F N 2.217 122.184 119.950 0.028 0.000 2.662 25 F HA 0.163 4.690 4.527 0.000 0.000 0.365 25 F C 1.560 177.388 175.800 0.045 0.000 1.222 25 F CA -0.403 57.612 58.000 0.025 0.000 1.315 25 F CB -0.582 38.418 39.000 0.000 0.000 1.711 25 F HN 0.608 nan 8.300 nan 0.000 0.651 26 A N 0.727 123.653 122.820 0.177 0.000 2.024 26 A HA -0.232 4.088 4.320 0.000 0.000 0.220 26 A C 2.014 179.659 177.584 0.102 0.000 1.164 26 A CA 1.773 53.882 52.037 0.120 0.000 0.643 26 A CB -0.558 18.492 19.000 0.083 0.000 0.806 26 A HN 0.558 nan 8.150 nan 0.000 0.451 27 D N -1.173 119.297 120.400 0.117 0.000 2.378 27 D HA -0.065 4.575 4.640 0.000 0.000 0.227 27 D C 1.274 177.608 176.300 0.057 0.000 1.012 27 D CA 0.840 54.885 54.000 0.074 0.000 0.905 27 D CB 0.042 40.881 40.800 0.064 0.000 0.895 27 D HN 0.345 nan 8.370 nan 0.000 0.532 28 K N -0.199 120.249 120.400 0.079 0.000 2.443 28 K HA 0.159 4.479 4.320 0.000 0.000 0.200 28 K C 0.622 177.256 176.600 0.056 0.000 1.278 28 K CA 0.571 56.884 56.287 0.044 0.000 0.925 28 K CB 1.703 34.213 32.500 0.016 0.000 1.225 28 K HN 0.200 nan 8.250 nan 0.000 0.514 29 V N 0.507 120.480 119.914 0.097 0.000 2.468 29 V HA 0.280 4.400 4.120 0.000 0.000 0.256 29 V C -2.132 174.012 176.094 0.083 0.000 0.998 29 V CA -1.379 60.973 62.300 0.086 0.000 1.114 29 V CB 1.192 33.090 31.823 0.125 0.000 1.378 29 V HN -0.152 nan 8.190 nan 0.000 0.573 30 P HA -0.195 nan 4.420 nan 0.000 0.215 30 P C 1.511 178.831 177.300 0.033 0.000 1.153 30 P CA 1.566 64.694 63.100 0.046 0.000 0.853 30 P CB 0.585 32.301 31.700 0.027 0.000 0.788 31 K N -0.509 119.892 120.400 0.002 0.000 2.057 31 K HA -0.083 4.237 4.320 0.000 0.000 0.207 31 K C 1.975 178.580 176.600 0.008 0.000 1.049 31 K CA 1.842 58.105 56.287 -0.040 0.000 0.931 31 K CB -0.344 32.045 32.500 -0.184 0.000 0.714 31 K HN 0.053 nan 8.250 nan 0.000 0.440 32 T N 0.412 115.004 114.554 0.065 0.000 2.896 32 T HA -0.010 4.340 4.350 0.000 0.000 0.263 32 T C 1.819 176.446 174.700 -0.120 0.000 1.050 32 T CA 0.971 63.110 62.100 0.065 0.000 1.140 32 T CB -0.137 68.741 68.868 0.017 0.000 0.877 32 T HN 0.345 nan 8.240 nan 0.000 0.457 33 A N 1.762 124.584 122.820 0.003 0.000 1.877 33 A HA -0.137 4.183 4.320 0.000 0.000 0.216 33 A C 2.225 179.859 177.584 0.082 0.000 1.186 33 A CA 1.986 54.079 52.037 0.093 0.000 0.620 33 A CB -0.650 18.424 19.000 0.123 0.000 0.822 33 A HN 0.442 nan 8.150 nan 0.000 0.443 34 E N 0.575 120.805 120.200 0.049 0.000 2.085 34 E HA -0.225 4.125 4.350 0.000 0.000 0.194 34 E C 1.803 178.374 176.600 -0.049 0.000 0.994 34 E CA 1.749 58.159 56.400 0.016 0.000 0.801 34 E CB -0.487 29.232 29.700 0.031 0.000 0.743 34 E HN 0.633 nan 8.360 nan 0.000 0.453 35 N N -0.795 117.864 118.700 -0.069 0.000 2.021 35 N HA -0.227 4.513 4.740 0.000 0.000 0.198 35 N C 1.678 177.167 175.510 -0.036 0.000 1.041 35 N CA 1.921 54.882 53.050 -0.149 0.000 0.862 35 N CB -0.612 37.819 38.487 -0.094 0.000 1.048 35 N HN 0.289 nan 8.380 nan 0.000 0.427 36 F N 1.117 121.014 119.950 -0.089 0.000 2.186 36 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 36 F C 2.593 178.396 175.800 0.006 0.000 1.090 36 F CA 1.174 59.193 58.000 0.032 0.000 1.307 36 F CB -0.284 38.748 39.000 0.053 0.000 1.019 36 F HN 0.025 nan 8.300 nan 0.000 0.489 37 R N 0.425 121.015 120.500 0.150 0.000 2.073 37 R HA -0.173 4.167 4.340 0.000 0.000 0.234 37 R C 2.295 178.517 176.300 -0.129 0.000 1.134 37 R CA 1.483 57.597 56.100 0.024 0.000 0.952 37 R CB -0.694 29.634 30.300 0.047 0.000 0.850 37 R HN 0.376 nan 8.270 nan 0.000 0.433 38 A N 0.954 123.668 122.820 -0.176 0.000 1.930 38 A HA -0.067 4.253 4.320 0.000 0.000 0.217 38 A C 2.216 179.569 177.584 -0.384 0.000 1.175 38 A CA 0.928 52.809 52.037 -0.260 0.000 0.627 38 A CB -0.397 18.435 19.000 -0.279 0.000 0.815 38 A HN 0.337 nan 8.150 nan 0.000 0.443 39 L N -0.326 120.617 121.223 -0.467 0.000 2.201 39 L HA -0.125 4.215 4.340 0.000 0.000 0.212 39 L C 2.626 179.075 176.870 -0.702 0.000 1.105 39 L CA 1.229 55.615 54.840 -0.757 0.000 0.775 39 L CB -0.302 41.081 42.059 -1.127 0.000 0.913 39 L HN 0.293 nan 8.230 nan 0.000 0.440 40 S N -0.906 114.523 115.700 -0.451 0.000 2.406 40 S HA -0.129 4.341 4.470 0.000 0.000 0.228 40 S C 2.069 176.529 174.600 -0.233 0.000 1.020 40 S CA 1.615 59.675 58.200 -0.233 0.000 0.965 40 S CB -0.211 62.883 63.200 -0.176 0.000 0.798 40 S HN 0.642 nan 8.310 nan 0.000 0.488 41 T N -1.668 112.742 114.554 -0.240 0.000 3.035 41 T HA 0.322 4.672 4.350 0.000 0.000 0.259 41 T C 1.649 176.220 174.700 -0.216 0.000 1.078 41 T CA 1.068 63.053 62.100 -0.193 0.000 1.132 41 T CB -0.212 68.567 68.868 -0.150 0.000 0.900 41 T HN 0.542 nan 8.240 nan 0.000 0.480 42 G N 2.175 110.793 108.800 -0.303 0.000 2.159 42 G HA2 -0.339 3.621 3.960 0.000 0.000 0.256 42 G HA3 -0.339 3.621 3.960 0.000 0.000 0.256 42 G C 0.700 175.404 174.900 -0.326 0.000 0.977 42 G CA 0.656 45.561 45.100 -0.325 0.000 0.652 42 G HN 0.790 nan 8.290 nan 0.000 0.531 43 E N 0.002 120.021 120.200 -0.303 0.000 2.265 43 E HA -0.093 4.257 4.350 0.000 0.000 0.196 43 E C 1.704 178.117 176.600 -0.313 0.000 0.996 43 E CA 1.045 57.292 56.400 -0.253 0.000 0.832 43 E CB -0.125 29.456 29.700 -0.198 0.000 0.756 43 E HN 0.330 nan 8.360 nan 0.000 0.491 44 K N 0.035 120.136 120.400 -0.500 0.000 2.444 44 K HA 0.097 4.417 4.320 0.000 0.000 0.193 44 K C 1.199 177.430 176.600 -0.614 0.000 1.024 44 K CA 0.719 56.636 56.287 -0.618 0.000 1.077 44 K CB 0.720 32.627 32.500 -0.988 0.000 0.833 44 K HN 0.394 nan 8.250 nan 0.000 0.517 45 G N 1.586 110.100 108.800 -0.476 0.000 2.141 45 G HA2 -0.249 3.711 3.960 0.000 0.000 0.231 45 G HA3 -0.249 3.711 3.960 0.000 0.000 0.231 45 G C -0.029 174.807 174.900 -0.106 0.000 0.984 45 G CA 0.346 45.312 45.100 -0.224 0.000 0.660 45 G HN 0.336 nan 8.290 nan 0.000 0.525 46 F N -2.768 117.064 119.950 -0.196 0.000 2.741 46 F HA 0.862 5.389 4.527 0.000 0.000 0.313 46 F C 0.440 175.885 175.800 -0.591 0.000 1.153 46 F CA -0.690 57.138 58.000 -0.287 0.000 0.931 46 F CB 0.934 39.863 39.000 -0.118 0.000 1.335 46 F HN 1.297 nan 8.300 nan 0.000 0.460 47 G N -0.254 108.060 108.800 -0.810 0.000 2.352 47 G HA2 0.131 4.091 3.960 0.000 0.000 0.283 47 G HA3 0.131 4.091 3.960 0.000 0.000 0.283 47 G C -1.206 173.141 174.900 -0.921 0.000 1.308 47 G CA -0.423 43.973 45.100 -1.174 0.000 0.892 47 G HN 0.708 nan 8.290 nan 0.000 0.504 48 Y N 0.668 120.662 120.300 -0.510 0.000 2.352 48 Y HA 0.148 4.698 4.550 -0.000 0.000 0.292 48 Y C 2.017 177.769 175.900 -0.248 0.000 1.136 48 Y CA 0.987 58.901 58.100 -0.310 0.000 1.227 48 Y CB -0.109 38.142 38.460 -0.349 0.000 0.991 48 Y HN 0.464 nan 8.280 nan 0.000 0.545 49 K N 0.454 120.794 120.400 -0.100 0.000 2.472 49 K HA 0.177 4.497 4.320 0.000 0.000 0.280 49 K C 1.218 177.806 176.600 -0.020 0.000 1.028 49 K CA 1.073 57.315 56.287 -0.075 0.000 1.045 49 K CB -0.176 32.275 32.500 -0.081 0.000 0.902 49 K HN 0.519 nan 8.250 nan 0.000 0.478 50 G N 2.260 111.057 108.800 -0.005 0.000 2.225 50 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 50 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 50 G C 0.061 174.994 174.900 0.056 0.000 0.988 50 G CA 0.404 45.518 45.100 0.022 0.000 0.625 50 G HN 0.890 nan 8.290 nan 0.000 0.527 51 S N -0.302 115.457 115.700 0.098 0.000 2.632 51 S HA 0.669 5.139 4.470 0.000 0.000 0.267 51 S C 0.729 175.375 174.600 0.076 0.000 1.276 51 S CA 0.080 58.382 58.200 0.170 0.000 0.998 51 S CB 1.748 65.091 63.200 0.238 0.000 0.953 51 S HN 1.819 nan 8.310 nan 0.000 0.547 52 C N 0.038 119.404 119.300 0.110 0.000 2.562 52 C HA 0.812 5.272 4.460 0.000 0.000 0.332 52 C C -0.536 174.463 174.990 0.014 0.000 1.201 52 C CA -1.311 57.767 59.018 0.101 0.000 1.803 52 C CB -0.378 27.442 27.740 0.133 0.000 2.328 52 C HN 0.724 nan 8.230 nan 0.000 0.500 53 F N 3.046 123.039 119.950 0.071 0.000 2.423 53 F HA 0.269 4.797 4.527 0.000 0.000 0.356 53 F C 2.034 177.845 175.800 0.019 0.000 1.170 53 F CA -0.070 57.943 58.000 0.021 0.000 1.163 53 F CB -0.072 38.941 39.000 0.022 0.000 1.318 53 F HN 0.802 nan 8.300 nan 0.000 0.569 54 H N 2.038 121.146 119.070 0.063 0.000 2.535 54 H HA 0.146 4.702 4.556 0.000 0.000 0.273 54 H C 0.390 175.763 175.328 0.075 0.000 0.983 54 H CA 0.203 56.286 56.048 0.060 0.000 1.238 54 H CB 0.399 30.173 29.762 0.020 0.000 1.412 54 H HN 0.488 nan 8.280 nan 0.000 0.562 55 R N 0.964 121.218 120.500 -0.410 0.000 2.518 55 R HA 0.469 4.809 4.340 0.000 0.000 0.296 55 R C -1.838 174.414 176.300 -0.081 0.000 1.080 55 R CA -0.416 55.549 56.100 -0.224 0.000 0.922 55 R CB 1.013 31.114 30.300 -0.332 0.000 1.184 55 R HN 0.122 nan 8.270 nan 0.000 0.445 56 I N 6.595 127.176 120.570 0.020 0.000 2.439 56 I HA 0.371 4.541 4.170 0.000 0.000 0.285 56 I C -0.488 175.675 176.117 0.077 0.000 1.021 56 I CA -0.792 60.544 61.300 0.060 0.000 1.091 56 I CB 2.127 40.184 38.000 0.095 0.000 1.242 56 I HN 0.521 nan 8.210 nan 0.000 0.439 57 I N 8.028 128.656 120.570 0.097 0.000 2.390 57 I HA 0.331 4.501 4.170 0.000 0.000 0.283 57 I C -2.349 173.860 176.117 0.154 0.000 1.016 57 I CA -1.993 59.395 61.300 0.147 0.000 1.151 57 I CB 1.469 39.624 38.000 0.258 0.000 1.293 57 I HN 0.185 nan 8.210 nan 0.000 0.458 58 P HA 0.058 nan 4.420 nan 0.000 0.266 58 P C 0.944 178.318 177.300 0.123 0.000 1.195 58 P CA 0.578 63.731 63.100 0.089 0.000 0.768 58 P CB 0.654 32.383 31.700 0.049 0.000 0.838 59 G N 0.892 109.766 108.800 0.122 0.000 2.168 59 G HA2 -0.329 3.631 3.960 0.000 0.000 0.263 59 G HA3 -0.329 3.631 3.960 0.000 0.000 0.263 59 G C 0.198 175.257 174.900 0.265 0.000 0.977 59 G CA 0.423 45.614 45.100 0.151 0.000 0.659 59 G HN 0.529 nan 8.290 nan 0.000 0.533 60 F N 0.064 120.055 119.950 0.069 0.000 1.941 60 F HA 0.717 5.244 4.527 -0.000 0.000 0.230 60 F C 0.455 176.292 175.800 0.061 0.000 1.181 60 F CA 1.330 59.374 58.000 0.073 0.000 1.294 60 F CB 0.232 39.273 39.000 0.068 0.000 1.748 60 F HN 0.452 nan 8.300 nan 0.000 0.419 61 M N -0.147 119.323 119.600 -0.216 0.000 2.833 61 M HA 0.522 5.002 4.480 0.000 0.000 0.270 61 M C -1.962 174.303 176.300 -0.057 0.000 1.209 61 M CA -1.051 54.114 55.300 -0.226 0.000 0.826 61 M CB 1.791 34.086 32.600 -0.508 0.000 1.657 61 M HN -0.015 nan 8.290 nan 0.000 0.492 62 C N 1.453 120.788 119.300 0.058 0.000 2.322 62 C HA 0.794 5.254 4.460 0.000 0.000 0.324 62 C C -0.503 174.660 174.990 0.289 0.000 1.284 62 C CA -0.323 58.781 59.018 0.143 0.000 1.606 62 C CB 0.937 28.718 27.740 0.069 0.000 2.251 62 C HN 0.861 nan 8.230 nan 0.000 0.502 63 Q N 1.849 121.743 119.800 0.157 0.000 2.342 63 Q HA 0.717 5.057 4.340 0.000 0.000 0.267 63 Q C -0.127 175.673 176.000 -0.334 0.000 1.038 63 Q CA -0.144 55.615 55.803 -0.073 0.000 0.832 63 Q CB 1.999 30.625 28.738 -0.186 0.000 1.323 63 Q HN 0.969 nan 8.270 nan 0.000 0.448 64 G N -0.301 108.000 108.800 -0.832 0.000 2.815 64 G HA2 0.563 4.523 3.960 0.000 0.000 0.305 64 G HA3 0.563 4.523 3.960 0.000 0.000 0.305 64 G C 0.066 174.436 174.900 -0.882 0.000 1.277 64 G CA -0.173 44.322 45.100 -1.010 0.000 0.795 64 G HN 1.164 nan 8.290 nan 0.000 0.528 65 G N -0.720 107.782 108.800 -0.496 0.000 2.175 65 G HA2 -0.184 3.776 3.960 0.000 0.000 0.244 65 G HA3 -0.184 3.776 3.960 0.000 0.000 0.244 65 G C 0.068 175.115 174.900 0.245 0.000 0.982 65 G CA 0.701 45.877 45.100 0.127 0.000 0.641 65 G HN 0.961 nan 8.290 nan 0.000 0.527 66 D N 0.748 121.143 120.400 -0.007 0.000 2.468 66 D HA 0.465 5.105 4.640 0.000 0.000 0.218 66 D C 1.253 177.399 176.300 -0.257 0.000 1.155 66 D CA -0.983 52.893 54.000 -0.207 0.000 0.924 66 D CB -0.655 39.916 40.800 -0.381 0.000 1.029 66 D HN 0.356 nan 8.370 nan 0.000 0.515 67 F N 1.097 120.951 119.950 -0.161 0.000 2.693 67 F HA 0.216 4.743 4.527 0.000 0.000 0.303 67 F C 1.566 177.125 175.800 -0.401 0.000 1.097 67 F CA 0.067 57.940 58.000 -0.213 0.000 1.330 67 F CB -0.249 38.771 39.000 0.034 0.000 1.067 67 F HN 0.160 nan 8.300 nan 0.000 0.565 68 T N -2.741 111.405 114.554 -0.679 0.000 3.056 68 T HA 0.251 4.601 4.350 0.000 0.000 0.241 68 T C 1.704 176.144 174.700 -0.433 0.000 1.006 68 T CA -0.006 61.810 62.100 -0.474 0.000 1.115 68 T CB -0.001 68.580 68.868 -0.479 0.000 0.939 68 T HN 0.220 nan 8.240 nan 0.000 0.462 69 R N 0.042 120.247 120.500 -0.491 0.000 2.446 69 R HA 0.215 4.555 4.340 0.000 0.000 0.254 69 R C 0.079 176.235 176.300 -0.241 0.000 0.918 69 R CA 0.175 56.106 56.100 -0.282 0.000 1.069 69 R CB -0.026 30.151 30.300 -0.205 0.000 1.194 69 R HN 0.546 nan 8.270 nan 0.000 0.534 70 H N 0.939 119.933 119.070 -0.126 0.000 3.010 70 H HA -0.144 4.412 4.556 -0.000 0.000 0.272 70 H C 0.163 175.394 175.328 -0.162 0.000 1.151 70 H CA 1.417 57.399 56.048 -0.110 0.000 1.159 70 H CB -1.688 28.053 29.762 -0.035 0.000 1.295 70 H HN 0.452 nan 8.280 nan 0.000 0.344 71 N N -1.539 117.017 118.700 -0.240 0.000 2.142 71 N HA 0.229 4.969 4.740 0.000 0.000 0.233 71 N C 1.361 176.634 175.510 -0.396 0.000 1.335 71 N CA 0.854 53.772 53.050 -0.219 0.000 0.837 71 N CB 0.612 39.062 38.487 -0.062 0.000 1.238 71 N HN 0.380 nan 8.380 nan 0.000 0.501 72 G N 0.170 108.534 108.800 -0.726 0.000 2.232 72 G HA2 -0.330 3.630 3.960 0.000 0.000 0.226 72 G HA3 -0.330 3.630 3.960 0.000 0.000 0.226 72 G C 0.895 175.675 174.900 -0.200 0.000 0.996 72 G CA 0.709 45.521 45.100 -0.481 0.000 0.626 72 G HN 0.743 nan 8.290 nan 0.000 0.509 73 T N -1.164 113.280 114.554 -0.185 0.000 3.107 73 T HA 0.565 4.915 4.350 0.000 0.000 0.249 73 T C 1.372 175.984 174.700 -0.146 0.000 1.096 73 T CA 1.256 63.284 62.100 -0.120 0.000 1.012 73 T CB 0.852 69.665 68.868 -0.091 0.000 0.977 73 T HN 1.377 nan 8.240 nan 0.000 0.527 74 G N -0.184 108.486 108.800 -0.216 0.000 3.211 74 G HA2 0.670 4.630 3.960 0.000 0.000 0.167 74 G HA3 0.670 4.630 3.960 0.000 0.000 0.167 74 G C 0.149 174.872 174.900 -0.295 0.000 1.212 74 G CA -0.497 44.451 45.100 -0.254 0.000 0.928 74 G HN 1.097 nan 8.290 nan 0.000 0.607 75 G N -1.147 107.375 108.800 -0.463 0.000 2.663 75 G HA2 0.468 4.428 3.960 0.000 0.000 0.686 75 G HA3 0.468 4.428 3.960 0.000 0.000 0.686 75 G C -0.642 174.021 174.900 -0.395 0.000 1.246 75 G CA 0.153 44.925 45.100 -0.547 0.000 0.795 75 G HN 1.489 nan 8.290 nan 0.000 0.627 76 K N -1.088 119.107 120.400 -0.341 0.000 2.562 76 K HA 0.775 5.095 4.320 0.000 0.000 0.267 76 K C 0.126 176.805 176.600 0.133 0.000 0.938 76 K CA -0.228 55.993 56.287 -0.110 0.000 0.840 76 K CB 1.457 33.817 32.500 -0.234 0.000 1.390 76 K HN 1.635 nan 8.250 nan 0.000 0.428 77 S N 1.559 117.369 115.700 0.184 0.000 2.681 77 S HA 0.277 4.747 4.470 0.000 0.000 0.270 77 S C 1.395 176.054 174.600 0.099 0.000 1.209 77 S CA -0.606 57.727 58.200 0.223 0.000 0.988 77 S CB 0.209 63.648 63.200 0.398 0.000 1.006 77 S HN 0.839 nan 8.310 nan 0.000 0.558 78 I N -2.231 118.229 120.570 -0.184 0.000 3.444 78 I HA 0.124 4.294 4.170 0.000 0.000 0.287 78 I C 0.596 176.494 176.117 -0.367 0.000 1.302 78 I CA 0.567 61.694 61.300 -0.289 0.000 1.368 78 I CB -0.539 37.122 38.000 -0.565 0.000 1.048 78 I HN 0.555 nan 8.210 nan 0.000 0.487 79 Y N 2.121 122.419 120.300 -0.003 0.000 2.466 79 Y HA 0.406 4.956 4.550 -0.000 0.000 0.272 79 Y C 2.052 177.963 175.900 0.019 0.000 1.169 79 Y CA 0.114 58.194 58.100 -0.034 0.000 1.285 79 Y CB 0.045 38.435 38.460 -0.116 0.000 1.078 79 Y HN 0.383 nan 8.280 nan 0.000 0.523 80 G N 0.595 109.470 108.800 0.125 0.000 2.159 80 G HA2 -0.254 3.706 3.960 0.000 0.000 0.256 80 G HA3 -0.254 3.706 3.960 0.000 0.000 0.256 80 G C -0.029 174.925 174.900 0.090 0.000 0.977 80 G CA 0.407 45.558 45.100 0.086 0.000 0.652 80 G HN 0.487 nan 8.290 nan 0.000 0.531 81 E N -1.480 118.804 120.200 0.141 0.000 2.396 81 E HA 0.567 4.917 4.350 0.000 0.000 0.280 81 E C -0.870 175.859 176.600 0.215 0.000 1.065 81 E CA -1.423 55.056 56.400 0.130 0.000 0.831 81 E CB 0.677 30.440 29.700 0.105 0.000 1.272 81 E HN -0.073 nan 8.360 nan 0.000 0.443 82 K N 0.922 121.421 120.400 0.166 0.000 2.397 82 K HA 0.294 4.614 4.320 0.000 0.000 0.265 82 K C -0.155 176.616 176.600 0.285 0.000 0.982 82 K CA 0.176 56.580 56.287 0.194 0.000 0.931 82 K CB -0.276 32.264 32.500 0.068 0.000 0.943 82 K HN 0.519 nan 8.250 nan 0.000 0.501 83 F N -1.399 118.590 119.950 0.065 0.000 2.603 83 F HA 0.407 4.934 4.527 -0.000 0.000 0.317 83 F C 0.287 176.085 175.800 -0.005 0.000 1.066 83 F CA -1.440 56.569 58.000 0.015 0.000 0.941 83 F CB 0.593 39.587 39.000 -0.009 0.000 1.291 83 F HN 0.419 nan 8.300 nan 0.000 0.472 84 E N 0.346 120.610 120.200 0.106 0.000 2.422 84 E HA 0.017 4.367 4.350 0.000 0.000 0.260 84 E C -0.965 175.574 176.600 -0.101 0.000 1.108 84 E CA -0.270 56.120 56.400 -0.017 0.000 0.943 84 E CB 0.231 29.937 29.700 0.009 0.000 0.961 84 E HN 0.597 nan 8.360 nan 0.000 0.443 85 D N 2.356 122.672 120.400 -0.141 0.000 2.368 85 D HA -0.046 4.594 4.640 0.000 0.000 0.268 85 D C 0.863 177.003 176.300 -0.266 0.000 1.298 85 D CA 0.273 54.120 54.000 -0.255 0.000 0.938 85 D CB 0.741 41.343 40.800 -0.329 0.000 1.101 85 D HN 0.625 nan 8.370 nan 0.000 0.509 86 E N 2.816 122.900 120.200 -0.193 0.000 2.038 86 E HA -0.238 4.112 4.350 0.000 0.000 0.195 86 E C 0.163 176.643 176.600 -0.201 0.000 1.000 86 E CA 1.244 57.570 56.400 -0.124 0.000 0.803 86 E CB 0.312 29.996 29.700 -0.027 0.000 0.750 86 E HN 0.660 nan 8.360 nan 0.000 0.448 87 N N -3.039 115.466 118.700 -0.324 0.000 3.116 87 N HA 0.145 4.885 4.740 0.000 0.000 0.244 87 N C -1.377 173.810 175.510 -0.539 0.000 1.485 87 N CA -0.684 52.165 53.050 -0.335 0.000 0.884 87 N CB 0.161 38.583 38.487 -0.107 0.000 1.415 87 N HN -0.076 nan 8.380 nan 0.000 0.524 88 F N -0.048 119.925 119.950 0.039 0.000 2.879 88 F HA 0.539 5.066 4.527 -0.000 0.000 0.354 88 F C 0.973 176.788 175.800 0.025 0.000 1.291 88 F CA -0.743 57.283 58.000 0.043 0.000 1.238 88 F CB -0.284 38.748 39.000 0.054 0.000 1.005 88 F HN 0.445 nan 8.300 nan 0.000 0.508 89 I N -0.296 120.343 120.570 0.115 0.000 2.202 89 I HA -0.180 3.990 4.170 0.000 0.000 0.242 89 I C 0.985 177.122 176.117 0.033 0.000 1.091 89 I CA 1.081 62.417 61.300 0.059 0.000 1.368 89 I CB -0.029 37.979 38.000 0.013 0.000 1.058 89 I HN -0.019 nan 8.210 nan 0.000 0.410 90 L N 1.234 122.463 121.223 0.011 0.000 2.371 90 L HA 0.219 4.559 4.340 0.000 0.000 0.272 90 L C -0.065 176.781 176.870 -0.040 0.000 1.124 90 L CA -0.091 54.720 54.840 -0.048 0.000 0.816 90 L CB 0.652 42.662 42.059 -0.082 0.000 1.129 90 L HN 0.064 nan 8.230 nan 0.000 0.448 91 K N 0.385 120.750 120.400 -0.059 0.000 2.166 91 K HA 0.383 4.703 4.320 0.000 0.000 0.245 91 K C -0.912 175.631 176.600 -0.096 0.000 0.967 91 K CA -0.904 55.366 56.287 -0.029 0.000 0.863 91 K CB 1.190 33.709 32.500 0.032 0.000 1.107 91 K HN 0.406 nan 8.250 nan 0.000 0.436 92 H N 0.834 119.915 119.070 0.019 0.000 3.092 92 H HA 0.018 4.574 4.556 0.000 0.000 0.263 92 H C 0.625 175.944 175.328 -0.016 0.000 1.611 92 H CA 0.007 56.050 56.048 -0.008 0.000 1.457 92 H CB -0.155 29.587 29.762 -0.033 0.000 1.731 92 H HN 0.621 nan 8.280 nan 0.000 0.532 93 T N -0.908 113.686 114.554 0.067 0.000 3.081 93 T HA 0.390 4.740 4.350 0.000 0.000 0.250 93 T C 1.067 175.796 174.700 0.048 0.000 1.100 93 T CA 0.174 62.304 62.100 0.050 0.000 1.038 93 T CB 0.495 69.376 68.868 0.022 0.000 0.962 93 T HN 0.620 nan 8.240 nan 0.000 0.516 94 G N 1.284 110.115 108.800 0.052 0.000 2.341 94 G HA2 0.423 4.383 3.960 0.000 0.000 0.293 94 G HA3 0.423 4.383 3.960 0.000 0.000 0.293 94 G C -3.317 171.609 174.900 0.044 0.000 1.298 94 G CA -1.124 44.005 45.100 0.048 0.000 0.868 94 G HN 0.011 nan 8.290 nan 0.000 0.540 95 P HA 0.335 nan 4.420 nan 0.000 0.264 95 P C 1.103 178.417 177.300 0.023 0.000 1.183 95 P CA 2.053 65.174 63.100 0.035 0.000 0.763 95 P CB 0.807 32.526 31.700 0.032 0.000 0.807 96 G N 2.249 111.062 108.800 0.022 0.000 2.213 96 G HA2 -0.201 3.759 3.960 0.000 0.000 0.236 96 G HA3 -0.201 3.759 3.960 0.000 0.000 0.236 96 G C 0.233 175.126 174.900 -0.011 0.000 0.991 96 G CA -0.484 44.622 45.100 0.011 0.000 0.629 96 G HN 0.483 nan 8.290 nan 0.000 0.517 97 I N 1.269 121.824 120.570 -0.025 0.000 2.710 97 I HA 0.268 4.438 4.170 0.000 0.000 0.286 97 I C 0.547 176.533 176.117 -0.217 0.000 1.181 97 I CA -0.079 61.163 61.300 -0.097 0.000 1.430 97 I CB 1.023 38.982 38.000 -0.067 0.000 1.367 97 I HN 0.218 nan 8.210 nan 0.000 0.577 98 L N 6.800 127.772 121.223 -0.418 0.000 2.287 98 L HA 0.472 4.812 4.340 0.000 0.000 0.287 98 L C -0.194 176.105 176.870 -0.951 0.000 1.022 98 L CA 0.470 54.868 54.840 -0.737 0.000 0.814 98 L CB 1.424 42.850 42.059 -1.056 0.000 1.217 98 L HN 0.632 nan 8.230 nan 0.000 0.420 99 S N 4.781 119.984 115.700 -0.829 0.000 2.588 99 S HA 0.713 5.183 4.470 0.000 0.000 0.275 99 S C -0.888 173.631 174.600 -0.136 0.000 1.130 99 S CA -0.832 57.058 58.200 -0.518 0.000 0.855 99 S CB 1.216 63.984 63.200 -0.720 0.000 1.116 99 S HN 0.559 nan 8.310 nan 0.000 0.472 100 M N 3.060 122.843 119.600 0.305 0.000 2.146 100 M HA 0.439 4.920 4.480 0.000 0.000 0.357 100 M C 0.430 177.075 176.300 0.576 0.000 1.261 100 M CA -0.464 55.084 55.300 0.413 0.000 1.106 100 M CB 0.434 33.190 32.600 0.260 0.000 1.612 100 M HN 0.795 nan 8.290 nan 0.000 0.470 101 A N 4.681 127.823 122.820 0.537 0.000 2.351 101 A HA 0.602 4.922 4.320 0.000 0.000 0.257 101 A C 0.136 177.950 177.584 0.383 0.000 1.087 101 A CA -0.310 52.033 52.037 0.510 0.000 0.798 101 A CB 0.159 19.361 19.000 0.337 0.000 1.033 101 A HN 0.953 nan 8.150 nan 0.000 0.488 102 N N -1.678 117.247 118.700 0.374 0.000 3.020 102 N HA 0.581 5.321 4.740 0.000 0.000 0.248 102 N C -0.818 174.791 175.510 0.165 0.000 1.480 102 N CA -0.078 53.095 53.050 0.205 0.000 0.874 102 N CB 1.237 39.801 38.487 0.129 0.000 1.433 102 N HN 0.712 nan 8.380 nan 0.000 0.530 103 A N -0.817 122.056 122.820 0.088 0.000 2.749 103 A HA 0.800 5.120 4.320 0.000 0.000 0.299 103 A C 0.557 178.166 177.584 0.042 0.000 1.105 103 A CA 0.175 52.252 52.037 0.066 0.000 0.987 103 A CB -1.231 17.795 19.000 0.043 0.000 1.180 103 A HN 1.631 nan 8.150 nan 0.000 0.528 104 G N -0.232 108.588 108.800 0.033 0.000 2.357 104 G HA2 0.252 4.212 3.960 0.000 0.000 0.643 104 G HA3 0.252 4.212 3.960 0.000 0.000 0.643 104 G C -3.569 171.337 174.900 0.010 0.000 1.358 104 G CA -0.895 44.214 45.100 0.015 0.000 0.986 104 G HN 0.049 nan 8.290 nan 0.000 0.620 105 P HA 0.174 nan 4.420 nan 0.000 0.264 105 P C 0.216 177.529 177.300 0.022 0.000 1.183 105 P CA 0.409 63.534 63.100 0.042 0.000 0.763 105 P CB 0.179 31.911 31.700 0.053 0.000 0.807 106 N N 0.097 118.802 118.700 0.010 0.000 2.758 106 N HA -0.130 4.610 4.740 0.000 0.000 0.248 106 N C -0.173 175.309 175.510 -0.048 0.000 1.076 106 N CA 1.488 54.520 53.050 -0.031 0.000 0.696 106 N CB -2.058 36.427 38.487 -0.003 0.000 0.979 106 N HN 0.617 nan 8.380 nan 0.000 0.550 107 T N -3.722 110.792 114.554 -0.066 0.000 3.415 107 T HA 0.160 4.510 4.350 0.000 0.000 0.282 107 T C 0.119 174.752 174.700 -0.111 0.000 1.007 107 T CA -0.642 61.424 62.100 -0.056 0.000 0.958 107 T CB 0.303 69.164 68.868 -0.011 0.000 1.171 107 T HN 0.044 nan 8.240 nan 0.000 0.500 108 N N 1.339 119.858 118.700 -0.301 0.000 2.497 108 N HA 0.377 5.117 4.740 0.000 0.000 0.268 108 N C 0.760 176.123 175.510 -0.244 0.000 1.171 108 N CA 0.376 53.158 53.050 -0.446 0.000 0.948 108 N CB 1.705 39.494 38.487 -1.163 0.000 1.069 108 N HN 0.586 nan 8.380 nan 0.000 0.460 109 G N 0.515 109.324 108.800 0.015 0.000 2.851 109 G HA2 0.042 4.002 3.960 0.000 0.000 0.208 109 G HA3 0.042 4.002 3.960 0.000 0.000 0.208 109 G C 0.704 175.791 174.900 0.312 0.000 1.894 109 G CA 0.051 45.260 45.100 0.182 0.000 0.732 109 G HN 0.529 nan 8.290 nan 0.000 0.802 110 S N -0.787 115.076 115.700 0.272 0.000 2.549 110 S HA 0.265 4.735 4.470 0.000 0.000 0.225 110 S C 0.711 175.653 174.600 0.570 0.000 1.039 110 S CA -0.152 58.330 58.200 0.469 0.000 0.942 110 S CB 0.133 63.659 63.200 0.542 0.000 0.881 110 S HN 0.412 nan 8.310 nan 0.000 0.503 111 Q N 1.254 121.250 119.800 0.328 0.000 2.364 111 Q HA 0.504 4.844 4.340 0.000 0.000 0.267 111 Q C -0.737 175.472 176.000 0.349 0.000 0.999 111 Q CA -0.042 55.902 55.803 0.235 0.000 0.886 111 Q CB 0.507 29.322 28.738 0.127 0.000 1.243 111 Q HN 0.658 nan 8.270 nan 0.000 0.415 112 F N -0.309 119.806 119.950 0.275 0.000 2.685 112 F HA 0.786 5.313 4.527 0.000 0.000 0.315 112 F C -1.338 174.634 175.800 0.286 0.000 1.126 112 F CA -1.731 56.433 58.000 0.274 0.000 0.950 112 F CB 1.083 40.266 39.000 0.304 0.000 1.360 112 F HN 0.427 nan 8.300 nan 0.000 0.469 113 F N -0.346 119.750 119.950 0.243 0.000 2.613 113 F HA 0.842 5.369 4.527 0.000 0.000 0.310 113 F C -1.851 174.063 175.800 0.190 0.000 1.085 113 F CA -1.847 56.222 58.000 0.116 0.000 0.945 113 F CB 1.582 40.526 39.000 -0.094 0.000 1.298 113 F HN 0.464 nan 8.300 nan 0.000 0.455 114 I N 2.762 123.531 120.570 0.332 0.000 2.354 114 I HA 0.330 4.500 4.170 0.000 0.000 0.286 114 I C -0.630 175.583 176.117 0.159 0.000 1.007 114 I CA -0.674 60.742 61.300 0.194 0.000 1.167 114 I CB 1.239 39.412 38.000 0.288 0.000 1.320 114 I HN 0.686 nan 8.210 nan 0.000 0.458 115 C N 3.746 123.110 119.300 0.107 0.000 2.662 115 C HA 0.190 4.650 4.460 0.000 0.000 0.420 115 C C 1.758 176.780 174.990 0.053 0.000 1.314 115 C CA -0.178 58.887 59.018 0.079 0.000 1.963 115 C CB 0.068 27.858 27.740 0.085 0.000 2.686 115 C HN 0.868 nan 8.230 nan 0.000 0.609 116 T N -1.252 113.330 114.554 0.046 0.000 3.132 116 T HA 0.562 4.912 4.350 0.000 0.000 0.274 116 T C -0.020 174.725 174.700 0.075 0.000 1.011 116 T CA 0.338 62.472 62.100 0.056 0.000 0.899 116 T CB 0.072 68.974 68.868 0.056 0.000 1.089 116 T HN 1.080 nan 8.240 nan 0.000 0.543 117 A N 0.940 123.812 122.820 0.087 0.000 2.564 117 A HA 0.670 4.990 4.320 0.000 0.000 0.291 117 A C -1.476 176.162 177.584 0.089 0.000 1.102 117 A CA -1.245 50.856 52.037 0.108 0.000 0.660 117 A CB 0.945 20.046 19.000 0.169 0.000 1.283 117 A HN 0.240 nan 8.150 nan 0.000 0.430 118 K N 1.146 121.603 120.400 0.095 0.000 2.368 118 K HA 0.437 4.757 4.320 0.000 0.000 0.282 118 K C -0.246 176.352 176.600 -0.003 0.000 1.035 118 K CA 0.723 57.049 56.287 0.066 0.000 0.973 118 K CB 0.474 33.030 32.500 0.094 0.000 0.957 118 K HN 0.694 nan 8.250 nan 0.000 0.474 119 T N -0.239 114.198 114.554 -0.194 0.000 3.658 119 T HA 0.203 4.553 4.350 0.000 0.000 0.245 119 T C 0.180 174.433 174.700 -0.746 0.000 1.292 119 T CA -0.757 60.826 62.100 -0.862 0.000 1.598 119 T CB 0.255 68.718 68.868 -0.675 0.000 0.861 119 T HN 0.387 nan 8.240 nan 0.000 0.663 120 E N 0.851 120.880 120.200 -0.285 0.000 2.204 120 E HA -0.071 4.279 4.350 0.000 0.000 0.195 120 E C 1.267 177.879 176.600 0.020 0.000 0.990 120 E CA 1.606 57.993 56.400 -0.021 0.000 0.821 120 E CB -0.483 29.295 29.700 0.131 0.000 0.750 120 E HN 0.989 nan 8.360 nan 0.000 0.477 121 W N 0.375 121.698 121.300 0.038 0.000 2.468 121 W HA -0.005 4.655 4.660 -0.000 0.000 0.262 121 W C 0.996 177.521 176.519 0.010 0.000 1.241 121 W CA 0.332 57.686 57.345 0.016 0.000 1.232 121 W CB -0.497 28.963 29.460 -0.001 0.000 1.124 121 W HN -0.053 nan 8.180 nan 0.000 0.597 122 L N 0.986 121.956 121.223 -0.423 0.000 2.478 122 L HA 0.011 4.351 4.340 0.000 0.000 0.223 122 L C 0.414 177.268 176.870 -0.027 0.000 1.140 122 L CA 0.329 54.999 54.840 -0.283 0.000 0.842 122 L CB -0.947 40.638 42.059 -0.790 0.000 0.953 122 L HN -0.193 nan 8.230 nan 0.000 0.452 123 D N 1.034 121.488 120.400 0.089 0.000 2.493 123 D HA 0.204 4.844 4.640 0.000 0.000 0.240 123 D C 1.280 177.549 176.300 -0.051 0.000 1.142 123 D CA 1.295 55.407 54.000 0.187 0.000 0.872 123 D CB 0.938 41.827 40.800 0.149 0.000 1.173 123 D HN 0.263 nan 8.370 nan 0.000 0.467 124 G N 2.130 110.755 108.800 -0.292 0.000 2.184 124 G HA2 -0.382 3.578 3.960 0.000 0.000 0.264 124 G HA3 -0.382 3.578 3.960 0.000 0.000 0.264 124 G C 1.033 175.227 174.900 -1.176 0.000 0.975 124 G CA 0.717 45.224 45.100 -0.988 0.000 0.642 124 G HN 0.542 nan 8.290 nan 0.000 0.536 125 K N -1.164 118.900 120.400 -0.559 0.000 2.462 125 K HA 0.206 4.526 4.320 0.000 0.000 0.201 125 K C 0.347 176.767 176.600 -0.300 0.000 1.268 125 K CA 0.029 56.093 56.287 -0.372 0.000 0.933 125 K CB 0.631 33.008 32.500 -0.206 0.000 1.162 125 K HN 0.484 nan 8.250 nan 0.000 0.527 126 H N 0.230 119.528 119.070 0.380 0.000 2.679 126 H HA 0.250 4.806 4.556 -0.000 0.000 0.360 126 H C -0.995 174.700 175.328 0.612 0.000 1.105 126 H CA -0.775 55.592 56.048 0.531 0.000 1.196 126 H CB 2.212 32.338 29.762 0.607 0.000 1.636 126 H HN -0.242 nan 8.280 nan 0.000 0.531 127 V N 3.882 124.098 119.914 0.503 0.000 2.427 127 V HA 0.015 4.135 4.120 0.000 0.000 0.268 127 V C 0.591 176.843 176.094 0.264 0.000 1.046 127 V CA -0.478 61.995 62.300 0.288 0.000 0.970 127 V CB 0.768 32.627 31.823 0.059 0.000 1.001 127 V HN 0.416 nan 8.190 nan 0.000 0.476 128 V N 7.308 127.289 119.914 0.113 0.000 2.521 128 V HA 0.145 4.265 4.120 0.000 0.000 0.286 128 V C 0.599 176.784 176.094 0.152 0.000 1.034 128 V CA 0.394 62.671 62.300 -0.039 0.000 1.045 128 V CB 0.266 31.947 31.823 -0.236 0.000 0.974 128 V HN 0.949 nan 8.190 nan 0.000 0.480 129 F N 1.991 121.908 119.950 -0.054 0.000 2.915 129 F HA 0.795 5.322 4.527 0.000 0.000 0.347 129 F C 0.504 176.182 175.800 -0.203 0.000 1.104 129 F CA 0.073 58.062 58.000 -0.018 0.000 1.126 129 F CB 0.186 39.138 39.000 -0.080 0.000 1.145 129 F HN 0.587 nan 8.300 nan 0.000 0.541 130 G N 1.098 109.438 108.800 -0.766 0.000 2.489 130 G HA2 0.528 4.488 3.960 0.000 0.000 0.305 130 G HA3 0.528 4.488 3.960 0.000 0.000 0.305 130 G C -2.141 172.331 174.900 -0.715 0.000 1.311 130 G CA -0.729 43.657 45.100 -1.190 0.000 0.813 130 G HN 0.414 nan 8.290 nan 0.000 0.480 131 K N -1.086 118.969 120.400 -0.575 0.000 2.546 131 K HA 0.645 4.965 4.320 0.000 0.000 0.264 131 K C -1.067 175.491 176.600 -0.071 0.000 0.937 131 K CA -0.892 55.289 56.287 -0.177 0.000 0.833 131 K CB 2.134 34.653 32.500 0.030 0.000 1.378 131 K HN 0.437 nan 8.250 nan 0.000 0.432 132 V N 3.894 123.802 119.914 -0.011 0.000 2.540 132 V HA -0.032 4.088 4.120 0.000 0.000 0.297 132 V C 0.833 176.847 176.094 -0.134 0.000 1.024 132 V CA 0.366 62.582 62.300 -0.140 0.000 1.105 132 V CB 0.431 32.169 31.823 -0.142 0.000 0.938 132 V HN 0.824 nan 8.190 nan 0.000 0.482 133 K N 2.852 123.143 120.400 -0.182 0.000 2.159 133 K HA 0.226 4.546 4.320 0.000 0.000 0.210 133 K C 0.154 176.682 176.600 -0.121 0.000 1.026 133 K CA 0.042 56.260 56.287 -0.114 0.000 0.959 133 K CB 0.217 32.663 32.500 -0.090 0.000 0.890 133 K HN 0.514 nan 8.250 nan 0.000 0.459 134 E N -0.571 119.533 120.200 -0.159 0.000 2.244 134 E HA 0.334 4.684 4.350 0.000 0.000 0.266 134 E C -0.014 176.490 176.600 -0.159 0.000 0.914 134 E CA -0.362 55.963 56.400 -0.124 0.000 0.794 134 E CB 1.706 31.349 29.700 -0.095 0.000 1.210 134 E HN 0.509 nan 8.360 nan 0.000 0.414 135 G N 1.674 110.408 108.800 -0.110 0.000 2.130 135 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 135 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 135 G C 0.821 175.663 174.900 -0.096 0.000 0.999 135 G CA 0.530 45.569 45.100 -0.102 0.000 0.686 135 G HN 0.457 nan 8.290 nan 0.000 0.515 136 M N 2.021 121.572 119.600 -0.083 0.000 2.108 136 M HA -0.074 4.406 4.480 0.000 0.000 0.261 136 M C 2.521 178.801 176.300 -0.033 0.000 1.066 136 M CA 2.665 57.931 55.300 -0.056 0.000 1.107 136 M CB -0.527 32.049 32.600 -0.041 0.000 1.356 136 M HN 0.576 nan 8.290 nan 0.000 0.406 137 N N 0.387 119.071 118.700 -0.028 0.000 2.272 137 N HA -0.196 4.544 4.740 0.000 0.000 0.185 137 N C 1.501 177.008 175.510 -0.006 0.000 1.014 137 N CA 1.862 54.904 53.050 -0.013 0.000 0.870 137 N CB -0.723 37.758 38.487 -0.010 0.000 0.975 137 N HN 0.401 nan 8.380 nan 0.000 0.433 138 I N 1.205 121.767 120.570 -0.013 0.000 2.252 138 I HA -0.132 4.038 4.170 0.000 0.000 0.245 138 I C 2.467 178.584 176.117 -0.001 0.000 1.102 138 I CA 0.570 61.872 61.300 0.002 0.000 1.385 138 I CB -1.081 36.919 38.000 -0.000 0.000 1.064 138 I HN -0.022 nan 8.210 nan 0.000 0.414 139 V N 1.154 121.054 119.914 -0.023 0.000 2.343 139 V HA -0.255 3.865 4.120 0.000 0.000 0.247 139 V C 2.471 178.563 176.094 -0.005 0.000 1.051 139 V CA 1.697 63.981 62.300 -0.027 0.000 1.036 139 V CB -0.740 31.073 31.823 -0.016 0.000 0.654 139 V HN 0.417 nan 8.190 nan 0.000 0.451 140 E N 0.310 120.511 120.200 0.002 0.000 2.077 140 E HA -0.205 4.145 4.350 0.000 0.000 0.193 140 E C 2.357 178.964 176.600 0.012 0.000 0.989 140 E CA 1.336 57.740 56.400 0.007 0.000 0.800 140 E CB -0.380 29.322 29.700 0.003 0.000 0.746 140 E HN 0.603 nan 8.360 nan 0.000 0.452 141 A N 1.016 123.851 122.820 0.026 0.000 1.908 141 A HA -0.228 4.092 4.320 0.000 0.000 0.218 141 A C 2.161 179.826 177.584 0.136 0.000 1.181 141 A CA 1.587 53.657 52.037 0.055 0.000 0.627 141 A CB -0.519 18.535 19.000 0.091 0.000 0.818 141 A HN 0.157 nan 8.150 nan 0.000 0.445 142 M N -0.875 118.812 119.600 0.146 0.000 2.149 142 M HA -0.192 4.288 4.480 0.000 0.000 0.261 142 M C 1.991 178.416 176.300 0.208 0.000 1.064 142 M CA 1.612 57.044 55.300 0.219 0.000 1.102 142 M CB -0.428 32.157 32.600 -0.025 0.000 1.369 142 M HN 0.469 nan 8.290 nan 0.000 0.408 143 E N -0.099 120.147 120.200 0.076 0.000 2.160 143 E HA -0.195 4.155 4.350 0.000 0.000 0.195 143 E C 1.931 178.533 176.600 0.004 0.000 0.991 143 E CA 0.787 57.214 56.400 0.045 0.000 0.810 143 E CB -0.001 29.713 29.700 0.023 0.000 0.742 143 E HN 0.373 nan 8.360 nan 0.000 0.466 144 R N -0.241 120.200 120.500 -0.098 0.000 2.237 144 R HA -0.074 4.266 4.340 0.000 0.000 0.219 144 R C 1.485 177.562 176.300 -0.371 0.000 1.080 144 R CA 0.642 56.581 56.100 -0.268 0.000 0.995 144 R CB -0.435 29.596 30.300 -0.448 0.000 0.875 144 R HN 0.230 nan 8.270 nan 0.000 0.462 145 F N -0.153 119.804 119.950 0.013 0.000 2.797 145 F HA 0.238 4.765 4.527 0.000 0.000 0.302 145 F C 1.775 177.591 175.800 0.027 0.000 1.130 145 F CA -0.031 57.981 58.000 0.021 0.000 1.387 145 F CB -0.200 38.813 39.000 0.022 0.000 1.107 145 F HN -0.049 nan 8.300 nan 0.000 0.577 146 G N -0.379 108.507 108.800 0.143 0.000 2.532 146 G HA2 0.522 4.482 3.960 0.000 0.000 0.291 146 G HA3 0.522 4.482 3.960 0.000 0.000 0.291 146 G C -0.551 174.392 174.900 0.070 0.000 1.349 146 G CA -0.012 45.152 45.100 0.107 0.000 1.038 146 G HN 0.204 nan 8.290 nan 0.000 0.518 147 S N -2.400 113.339 115.700 0.066 0.000 2.625 147 S HA 0.371 4.841 4.470 0.000 0.000 0.271 147 S C 0.981 175.611 174.600 0.050 0.000 1.161 147 S CA -0.385 57.845 58.200 0.050 0.000 0.820 147 S CB 1.873 65.103 63.200 0.049 0.000 1.137 147 S HN 0.791 nan 8.310 nan 0.000 0.470 148 R N 1.543 122.064 120.500 0.036 0.000 2.103 148 R HA -0.169 4.171 4.340 0.000 0.000 0.242 148 R C 1.437 177.757 176.300 0.033 0.000 1.142 148 R CA 2.371 58.489 56.100 0.029 0.000 0.960 148 R CB -0.773 29.535 30.300 0.012 0.000 0.858 148 R HN 0.889 nan 8.270 nan 0.000 0.439 149 N N -1.740 116.981 118.700 0.034 0.000 2.322 149 N HA 0.078 4.818 4.740 0.000 0.000 0.194 149 N C 0.751 176.291 175.510 0.049 0.000 1.126 149 N CA 0.401 53.473 53.050 0.036 0.000 0.845 149 N CB 0.948 39.453 38.487 0.029 0.000 0.976 149 N HN 0.379 nan 8.380 nan 0.000 0.475 150 G N 1.569 110.404 108.800 0.057 0.000 2.217 150 G HA2 -0.355 3.605 3.960 0.000 0.000 0.246 150 G HA3 -0.355 3.605 3.960 0.000 0.000 0.246 150 G C 0.008 174.944 174.900 0.059 0.000 0.990 150 G CA 0.178 45.312 45.100 0.057 0.000 0.627 150 G HN 0.556 nan 8.290 nan 0.000 0.522 151 K N 2.142 122.580 120.400 0.063 0.000 2.484 151 K HA 0.381 4.701 4.320 0.000 0.000 0.280 151 K C 1.043 177.694 176.600 0.085 0.000 1.013 151 K CA 0.671 57.001 56.287 0.072 0.000 1.029 151 K CB 0.120 32.658 32.500 0.062 0.000 0.902 151 K HN 0.418 nan 8.250 nan 0.000 0.481 152 T N 0.542 115.155 114.554 0.097 0.000 2.913 152 T HA 0.131 4.481 4.350 0.000 0.000 0.287 152 T C 1.042 175.816 174.700 0.124 0.000 1.008 152 T CA -0.351 61.823 62.100 0.124 0.000 1.067 152 T CB 1.553 70.496 68.868 0.126 0.000 0.996 152 T HN 0.594 nan 8.240 nan 0.000 0.513 153 S N 0.407 116.211 115.700 0.173 0.000 2.535 153 S HA 0.297 4.767 4.470 0.000 0.000 0.214 153 S C 0.374 175.066 174.600 0.153 0.000 0.980 153 S CA -0.396 57.900 58.200 0.161 0.000 0.907 153 S CB -0.282 63.021 63.200 0.171 0.000 0.790 153 S HN 0.752 nan 8.310 nan 0.000 0.510 154 K N 0.590 121.062 120.400 0.120 0.000 2.536 154 K HA 0.365 4.685 4.320 0.000 0.000 0.269 154 K C -1.499 175.070 176.600 -0.052 0.000 0.965 154 K CA -0.796 55.493 56.287 0.002 0.000 0.860 154 K CB 1.712 34.158 32.500 -0.091 0.000 1.423 154 K HN -0.040 nan 8.250 nan 0.000 0.438 155 K N 1.984 122.351 120.400 -0.054 0.000 2.382 155 K HA 0.147 4.467 4.320 0.000 0.000 0.286 155 K C -0.363 176.188 176.600 -0.082 0.000 1.062 155 K CA -0.020 56.246 56.287 -0.036 0.000 1.000 155 K CB 0.067 32.553 32.500 -0.024 0.000 0.954 155 K HN 0.215 nan 8.250 nan 0.000 0.470 156 I N 4.028 124.581 120.570 -0.028 0.000 2.330 156 I HA 0.105 4.275 4.170 0.000 0.000 0.286 156 I C 0.518 176.714 176.117 0.131 0.000 1.025 156 I CA -0.507 60.787 61.300 -0.010 0.000 1.197 156 I CB 0.485 38.495 38.000 0.016 0.000 1.358 156 I HN 0.565 nan 8.210 nan 0.000 0.467 157 T N 3.855 118.466 114.554 0.095 0.000 2.885 157 T HA 0.698 5.048 4.350 0.000 0.000 0.285 157 T C 0.018 174.793 174.700 0.125 0.000 1.019 157 T CA -0.703 61.461 62.100 0.107 0.000 1.010 157 T CB 2.012 70.906 68.868 0.043 0.000 1.022 157 T HN 0.269 nan 8.240 nan 0.000 0.466 158 I N 2.841 123.455 120.570 0.073 0.000 2.243 158 I HA 0.280 4.450 4.170 0.000 0.000 0.297 158 I C 1.654 177.777 176.117 0.009 0.000 1.161 158 I CA -0.676 60.622 61.300 -0.004 0.000 1.298 158 I CB 0.337 38.179 38.000 -0.265 0.000 1.475 158 I HN 0.975 nan 8.210 nan 0.000 0.561 159 A N 4.060 126.913 122.820 0.055 0.000 1.969 159 A HA -0.103 4.217 4.320 0.000 0.000 0.218 159 A C 0.795 178.414 177.584 0.058 0.000 1.169 159 A CA 1.408 53.476 52.037 0.051 0.000 0.635 159 A CB -0.094 18.943 19.000 0.062 0.000 0.810 159 A HN 0.639 nan 8.150 nan 0.000 0.445 160 D N -3.205 117.250 120.400 0.092 0.000 2.599 160 D HA 0.533 5.173 4.640 0.000 0.000 0.252 160 D C -1.229 175.109 176.300 0.063 0.000 1.232 160 D CA 0.255 54.315 54.000 0.101 0.000 0.819 160 D CB 1.917 42.841 40.800 0.207 0.000 1.401 160 D HN 0.547 nan 8.370 nan 0.000 0.429 161 C N 0.065 119.301 119.300 -0.105 0.000 3.312 161 C HA 1.088 5.548 4.460 0.000 0.000 0.332 161 C C 0.010 174.599 174.990 -0.668 0.000 1.340 161 C CA -0.007 58.734 59.018 -0.461 0.000 1.265 161 C CB 1.138 28.813 27.740 -0.109 0.000 1.563 161 C HN 0.860 nan 8.230 nan 0.000 0.471 162 G N 0.247 108.413 108.800 -1.057 0.000 2.341 162 G HA2 0.521 4.481 3.960 0.000 0.000 0.299 162 G HA3 0.521 4.481 3.960 0.000 0.000 0.299 162 G C -2.384 172.350 174.900 -0.278 0.000 1.274 162 G CA -0.348 44.456 45.100 -0.493 0.000 0.853 162 G HN 1.123 nan 8.290 nan 0.000 0.493 163 Q N -0.359 119.467 119.800 0.043 0.000 2.282 163 Q HA 0.689 5.029 4.340 0.000 0.000 0.260 163 Q C -0.950 175.198 176.000 0.247 0.000 0.964 163 Q CA -0.704 55.176 55.803 0.128 0.000 0.880 163 Q CB 1.575 30.347 28.738 0.057 0.000 1.286 163 Q HN 0.444 nan 8.270 nan 0.000 0.445 164 L N 4.726 126.091 121.223 0.237 0.000 2.262 164 L HA 0.380 4.720 4.340 0.000 0.000 0.288 164 L C -0.169 176.757 176.870 0.093 0.000 1.035 164 L CA -0.004 54.940 54.840 0.173 0.000 0.820 164 L CB 0.732 42.877 42.059 0.143 0.000 1.204 164 L HN 0.977 nan 8.230 nan 0.000 0.424 165 E N 0.000 120.240 120.200 0.066 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.425 56.400 0.043 0.000 0.976 165 E CB 0.000 29.718 29.700 0.031 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440