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 1kk4_1_F DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREVI 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 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 G N 3.716 112.587 108.800 0.117 0.000 2.434 2 G HA2 0.079 4.040 3.960 0.002 0.000 0.671 2 G HA3 0.079 4.040 3.960 0.002 0.000 0.671 2 G C -3.372 171.654 174.900 0.211 0.000 1.280 2 G CA -0.641 44.553 45.100 0.157 0.000 0.975 2 G HN 0.579 nan 8.290 nan 0.000 0.510 3 P HA 0.440 nan 4.420 nan 0.000 0.302 3 P C -0.675 176.810 177.300 0.307 0.000 1.307 3 P CA -0.804 62.477 63.100 0.301 0.000 0.754 3 P CB 0.579 32.495 31.700 0.360 0.000 1.298 4 N N 1.012 119.865 118.700 0.254 0.000 2.462 4 N HA 0.141 4.882 4.740 0.002 0.000 0.242 4 N C -1.694 173.896 175.510 0.133 0.000 1.010 4 N CA -2.101 51.040 53.050 0.152 0.000 0.939 4 N CB 0.688 39.243 38.487 0.114 0.000 1.127 4 N HN 0.155 nan 8.380 nan 0.000 0.509 5 P HA -0.088 nan 4.420 nan 0.000 0.231 5 P C 0.865 177.987 177.300 -0.297 0.000 1.158 5 P CA 0.663 63.378 63.100 -0.642 0.000 0.763 5 P CB 0.394 31.466 31.700 -1.047 0.000 0.805 6 M N -0.995 118.548 119.600 -0.094 0.000 2.428 6 M HA 0.167 4.648 4.480 0.002 0.000 0.239 6 M C 0.525 176.844 176.300 0.032 0.000 1.121 6 M CA -0.205 55.069 55.300 -0.042 0.000 1.019 6 M CB -0.526 32.054 32.600 -0.033 0.000 1.485 6 M HN -0.178 nan 8.290 nan 0.000 0.484 7 K N 0.167 120.635 120.400 0.114 0.000 2.234 7 K HA 0.249 4.570 4.320 0.002 0.000 0.277 7 K C 1.133 177.780 176.600 0.079 0.000 1.038 7 K CA -0.209 56.143 56.287 0.108 0.000 0.888 7 K CB 1.637 34.211 32.500 0.123 0.000 1.091 7 K HN 0.076 nan 8.250 nan 0.000 0.467 8 M N 1.999 121.578 119.600 -0.035 0.000 2.106 8 M HA -0.181 4.300 4.480 0.002 0.000 0.259 8 M C -0.238 175.766 176.300 -0.494 0.000 1.068 8 M CA 1.955 57.104 55.300 -0.253 0.000 1.100 8 M CB 0.160 32.565 32.600 -0.325 0.000 1.351 8 M HN 0.533 nan 8.290 nan 0.000 0.404 9 Y N -0.581 119.717 120.300 -0.004 0.000 2.686 9 Y HA 0.254 4.805 4.550 0.002 0.000 0.331 9 Y C -1.632 174.204 175.900 -0.108 0.000 0.996 9 Y CA -2.121 55.937 58.100 -0.070 0.000 1.293 9 Y CB 0.169 38.607 38.460 -0.036 0.000 1.092 9 Y HN 0.152 nan 8.280 nan 0.000 0.524 10 P HA -0.146 nan 4.420 nan 0.000 0.216 10 P C 0.207 177.463 177.300 -0.073 0.000 1.153 10 P CA 1.316 64.310 63.100 -0.178 0.000 0.848 10 P CB 0.776 32.068 31.700 -0.681 0.000 0.787 11 I N 0.642 121.158 120.570 -0.090 0.000 2.395 11 I HA 0.097 4.268 4.170 0.002 0.000 0.289 11 I C 0.423 176.534 176.117 -0.009 0.000 1.023 11 I CA -0.860 60.413 61.300 -0.046 0.000 1.350 11 I CB 0.329 38.286 38.000 -0.070 0.000 1.409 11 I HN -0.224 nan 8.210 nan 0.000 0.507 12 E N 4.204 124.399 120.200 -0.008 0.000 2.465 12 E HA 0.175 4.526 4.350 0.002 0.000 0.260 12 E C 1.017 177.601 176.600 -0.027 0.000 0.980 12 E CA 0.781 57.176 56.400 -0.008 0.000 0.927 12 E CB 0.154 29.851 29.700 -0.005 0.000 0.934 12 E HN 0.829 nan 8.360 nan 0.000 0.459 13 G N 3.196 111.972 108.800 -0.041 0.000 2.390 13 G HA2 -0.333 3.628 3.960 0.002 0.000 0.299 13 G HA3 -0.333 3.628 3.960 0.002 0.000 0.299 13 G C -0.260 174.596 174.900 -0.074 0.000 1.002 13 G CA 0.488 45.551 45.100 -0.062 0.000 0.979 13 G HN 0.502 nan 8.290 nan 0.000 0.513 14 N N -0.520 118.128 118.700 -0.086 0.000 2.480 14 N HA 0.283 5.024 4.740 0.002 0.000 0.289 14 N C 0.773 176.214 175.510 -0.114 0.000 1.073 14 N CA -0.784 52.222 53.050 -0.073 0.000 0.885 14 N CB 0.905 39.373 38.487 -0.031 0.000 1.421 14 N HN 0.167 nan 8.380 nan 0.000 0.503 15 K N 1.194 121.486 120.400 -0.179 0.000 2.358 15 K HA 0.097 4.418 4.320 0.002 0.000 0.197 15 K C 1.051 177.729 176.600 0.129 0.000 1.025 15 K CA -0.092 56.010 56.287 -0.309 0.000 1.104 15 K CB 0.595 32.848 32.500 -0.411 0.000 0.855 15 K HN 0.344 nan 8.250 nan 0.000 0.531 16 S N 0.783 116.536 115.700 0.089 0.000 2.325 16 S HA 0.008 4.479 4.470 0.002 0.000 0.214 16 S C 0.883 175.557 174.600 0.123 0.000 1.031 16 S CA 0.330 58.585 58.200 0.092 0.000 0.972 16 S CB 0.218 63.435 63.200 0.027 0.000 0.908 16 S HN -0.024 nan 8.310 nan 0.000 0.453 17 V N 4.027 123.997 119.914 0.093 0.000 2.572 17 V HA 0.263 4.384 4.120 0.002 0.000 0.291 17 V C -0.080 176.057 176.094 0.071 0.000 1.039 17 V CA 0.171 62.515 62.300 0.074 0.000 1.055 17 V CB 0.575 32.378 31.823 -0.034 0.000 0.969 17 V HN 0.617 nan 8.190 nan 0.000 0.482 18 Q N 4.774 124.609 119.800 0.058 0.000 2.389 18 Q HA 0.523 4.864 4.340 0.002 0.000 0.277 18 Q C -1.431 174.594 176.000 0.042 0.000 1.082 18 Q CA -0.800 54.962 55.803 -0.067 0.000 0.810 18 Q CB 2.068 30.755 28.738 -0.085 0.000 1.374 18 Q HN 0.507 nan 8.270 nan 0.000 0.422 19 F N 2.076 122.007 119.950 -0.032 0.000 2.420 19 F HA 0.253 4.781 4.527 0.001 0.000 0.352 19 F C 1.496 177.257 175.800 -0.066 0.000 1.108 19 F CA -0.764 57.218 58.000 -0.031 0.000 1.162 19 F CB 0.959 39.910 39.000 -0.081 0.000 1.118 19 F HN 0.582 nan 8.300 nan 0.000 0.510 20 I N 3.005 123.661 120.570 0.144 0.000 2.142 20 I HA -0.296 3.875 4.170 0.002 0.000 0.240 20 I C 2.549 178.678 176.117 0.021 0.000 1.078 20 I CA 1.239 62.564 61.300 0.041 0.000 1.343 20 I CB -0.349 37.626 38.000 -0.043 0.000 1.046 20 I HN 0.652 nan 8.210 nan 0.000 0.405 21 K N 0.782 121.160 120.400 -0.036 0.000 2.052 21 K HA -0.230 4.091 4.320 0.002 0.000 0.215 21 K C -0.395 176.180 176.600 -0.042 0.000 1.053 21 K CA 2.370 58.618 56.287 -0.065 0.000 0.934 21 K CB -1.125 31.287 32.500 -0.147 0.000 0.717 21 K HN 0.196 nan 8.250 nan 0.000 0.450 22 P HA -0.157 nan 4.420 nan 0.000 0.215 22 P C 1.315 178.605 177.300 -0.017 0.000 1.153 22 P CA 1.425 64.510 63.100 -0.025 0.000 0.853 22 P CB -0.065 31.628 31.700 -0.011 0.000 0.788 23 I N -1.542 119.022 120.570 -0.010 0.000 2.353 23 I HA -0.131 4.040 4.170 0.002 0.000 0.248 23 I C 1.704 177.822 176.117 0.002 0.000 1.119 23 I CA 1.237 62.534 61.300 -0.005 0.000 1.417 23 I CB -0.601 37.401 38.000 0.003 0.000 1.078 23 I HN -0.120 nan 8.210 nan 0.000 0.421 24 L N 0.491 121.721 121.223 0.011 0.000 2.728 24 L HA 0.124 4.465 4.340 0.002 0.000 0.235 24 L C 1.687 178.555 176.870 -0.004 0.000 1.197 24 L CA 0.136 54.981 54.840 0.007 0.000 0.992 24 L CB -0.284 41.792 42.059 0.030 0.000 1.263 24 L HN 0.203 nan 8.230 nan 0.000 0.484 25 E N 0.992 121.186 120.200 -0.011 0.000 2.385 25 E HA -0.108 4.243 4.350 0.002 0.000 0.194 25 E C 1.886 178.478 176.600 -0.014 0.000 1.013 25 E CA 0.374 56.764 56.400 -0.015 0.000 0.866 25 E CB 0.385 30.072 29.700 -0.021 0.000 0.832 25 E HN 0.501 nan 8.360 nan 0.000 0.500 26 K N 0.132 120.524 120.400 -0.013 0.000 2.062 26 K HA -0.021 4.300 4.320 0.002 0.000 0.205 26 K C 0.717 177.306 176.600 -0.018 0.000 1.051 26 K CA 0.495 56.773 56.287 -0.014 0.000 0.941 26 K CB -0.413 32.080 32.500 -0.013 0.000 0.719 26 K HN 0.015 nan 8.250 nan 0.000 0.440 27 L N 2.408 123.619 121.223 -0.020 0.000 2.499 27 L HA -0.003 4.338 4.340 0.002 0.000 0.281 27 L C 0.546 177.399 176.870 -0.028 0.000 1.234 27 L CA -0.053 54.770 54.840 -0.028 0.000 0.839 27 L CB 0.084 42.130 42.059 -0.021 0.000 1.104 27 L HN 0.381 nan 8.230 nan 0.000 0.500 28 E N 2.540 122.709 120.200 -0.052 0.000 2.214 28 E HA 0.141 4.492 4.350 0.002 0.000 0.274 28 E C -0.268 176.297 176.600 -0.058 0.000 0.977 28 E CA -0.660 55.709 56.400 -0.052 0.000 0.827 28 E CB 0.903 30.565 29.700 -0.063 0.000 1.130 28 E HN 0.605 nan 8.360 nan 0.000 0.394 29 N N 0.918 119.610 118.700 -0.014 0.000 2.754 29 N HA -0.127 4.614 4.740 0.002 0.000 0.248 29 N C -1.707 173.881 175.510 0.130 0.000 1.093 29 N CA 0.962 54.038 53.050 0.043 0.000 0.699 29 N CB -1.093 37.404 38.487 0.017 0.000 1.016 29 N HN 0.266 nan 8.380 nan 0.000 0.552 30 V N -0.038 119.918 119.914 0.069 0.000 2.851 30 V HA 0.431 4.552 4.120 0.002 0.000 0.307 30 V C -0.245 175.860 176.094 0.020 0.000 1.129 30 V CA -0.683 61.653 62.300 0.060 0.000 0.932 30 V CB 2.790 34.650 31.823 0.061 0.000 1.024 30 V HN 0.100 nan 8.190 nan 0.000 0.426 31 E N 2.391 122.595 120.200 0.006 0.000 2.265 31 E HA 0.649 5.000 4.350 0.002 0.000 0.262 31 E C -1.713 174.873 176.600 -0.024 0.000 0.889 31 E CA -0.339 56.054 56.400 -0.011 0.000 0.789 31 E CB 2.398 32.090 29.700 -0.012 0.000 1.221 31 E HN 0.475 nan 8.360 nan 0.000 0.414 32 V N 2.169 122.062 119.914 -0.036 0.000 2.540 32 V HA 0.542 4.663 4.120 0.002 0.000 0.302 32 V C 0.732 176.771 176.094 -0.091 0.000 1.035 32 V CA -0.915 61.352 62.300 -0.055 0.000 0.873 32 V CB 1.801 33.599 31.823 -0.042 0.000 0.992 32 V HN 0.748 nan 8.190 nan 0.000 0.428 33 G N 2.214 110.947 108.800 -0.112 0.000 2.544 33 G HA2 0.288 4.249 3.960 0.002 0.000 0.242 33 G HA3 0.288 4.249 3.960 0.002 0.000 0.242 33 G C 0.756 175.519 174.900 -0.229 0.000 1.247 33 G CA -0.197 44.815 45.100 -0.147 0.000 0.840 33 G HN 0.768 nan 8.290 nan 0.000 0.578 34 E N 1.088 121.124 120.200 -0.274 0.000 2.026 34 E HA -0.225 4.126 4.350 0.002 0.000 0.206 34 E C 1.622 177.760 176.600 -0.770 0.000 1.028 34 E CA 1.716 57.836 56.400 -0.467 0.000 0.845 34 E CB -0.478 28.982 29.700 -0.401 0.000 0.772 34 E HN 0.687 nan 8.360 nan 0.000 0.462 35 Y N 1.594 121.406 120.300 -0.812 0.000 2.471 35 Y HA 0.130 4.681 4.550 0.001 0.000 0.286 35 Y C 0.678 176.339 175.900 -0.398 0.000 1.188 35 Y CA -0.109 57.463 58.100 -0.879 0.000 1.286 35 Y CB 0.124 37.999 38.460 -0.975 0.000 1.072 35 Y HN -0.198 nan 8.280 nan 0.000 0.517 36 S N 1.287 116.884 115.700 -0.171 0.000 2.537 36 S HA 0.124 4.595 4.470 0.002 0.000 0.286 36 S C -0.497 174.248 174.600 0.242 0.000 1.299 36 S CA -0.359 57.867 58.200 0.043 0.000 1.067 36 S CB -0.282 62.875 63.200 -0.071 0.000 0.864 36 S HN 0.436 nan 8.310 nan 0.000 0.494 37 Y N 0.916 121.318 120.300 0.170 0.000 2.598 37 Y HA 0.751 5.302 4.550 0.002 0.000 0.340 37 Y C -1.184 174.747 175.900 0.051 0.000 1.038 37 Y CA -1.752 56.461 58.100 0.189 0.000 1.100 37 Y CB 0.991 39.568 38.460 0.196 0.000 1.281 37 Y HN 0.556 nan 8.280 nan 0.000 0.488 38 Y N 2.076 122.247 120.300 -0.215 0.000 2.361 38 Y HA 0.373 4.924 4.550 0.001 0.000 0.337 38 Y C -1.300 174.567 175.900 -0.055 0.000 0.965 38 Y CA -1.520 56.359 58.100 -0.368 0.000 1.091 38 Y CB 1.545 39.715 38.460 -0.483 0.000 1.182 38 Y HN 0.836 nan 8.280 nan 0.000 0.450 39 D N 4.335 124.385 120.400 -0.583 0.000 2.483 39 D HA 0.096 4.737 4.640 0.002 0.000 0.220 39 D C -0.285 175.600 176.300 -0.691 0.000 1.173 39 D CA 0.309 54.100 54.000 -0.349 0.000 0.964 39 D CB 0.417 41.161 40.800 -0.093 0.000 1.046 39 D HN 0.482 nan 8.370 nan 0.000 0.517 40 S N 3.259 118.644 115.700 -0.525 0.000 2.626 40 S HA -0.114 4.357 4.470 0.002 0.000 0.303 40 S C 1.379 175.912 174.600 -0.112 0.000 1.256 40 S CA 0.002 58.048 58.200 -0.256 0.000 1.069 40 S CB 0.588 63.850 63.200 0.103 0.000 0.807 40 S HN 0.579 nan 8.310 nan 0.000 0.500 41 K N 4.227 124.610 120.400 -0.028 0.000 2.103 41 K HA 0.100 4.421 4.320 0.002 0.000 0.204 41 K C 0.841 177.465 176.600 0.040 0.000 1.052 41 K CA 1.305 57.600 56.287 0.014 0.000 0.945 41 K CB 0.074 32.609 32.500 0.059 0.000 0.722 41 K HN 0.604 nan 8.250 nan 0.000 0.443 42 N N -1.039 117.705 118.700 0.073 0.000 2.387 42 N HA 0.141 4.882 4.740 0.002 0.000 0.259 42 N C -0.360 175.194 175.510 0.074 0.000 1.369 42 N CA 0.652 53.739 53.050 0.063 0.000 0.867 42 N CB 1.590 40.113 38.487 0.059 0.000 1.341 42 N HN 0.416 nan 8.380 nan 0.000 0.495 43 G N 1.393 110.250 108.800 0.096 0.000 2.179 43 G HA2 -0.282 3.679 3.960 0.002 0.000 0.260 43 G HA3 -0.282 3.679 3.960 0.002 0.000 0.260 43 G C 0.128 175.118 174.900 0.151 0.000 0.977 43 G CA 0.578 45.746 45.100 0.112 0.000 0.641 43 G HN 0.497 nan 8.290 nan 0.000 0.533 44 E N 1.574 121.871 120.200 0.162 0.000 2.392 44 E HA 0.456 4.807 4.350 0.002 0.000 0.259 44 E C 0.435 177.169 176.600 0.223 0.000 1.108 44 E CA 0.470 56.965 56.400 0.158 0.000 0.916 44 E CB 0.464 30.243 29.700 0.131 0.000 0.989 44 E HN 0.529 nan 8.360 nan 0.000 0.432 45 T N -0.261 114.385 114.554 0.155 0.000 2.918 45 T HA 0.218 4.569 4.350 0.002 0.000 0.283 45 T C 0.660 175.406 174.700 0.077 0.000 1.001 45 T CA -0.774 61.416 62.100 0.150 0.000 1.041 45 T CB 0.479 69.397 68.868 0.083 0.000 1.028 45 T HN 0.446 nan 8.240 nan 0.000 0.511 46 F N 1.932 121.770 119.950 -0.187 0.000 2.333 46 F HA -0.076 4.452 4.527 0.001 0.000 0.300 46 F C 1.993 177.614 175.800 -0.298 0.000 1.083 46 F CA 1.199 58.907 58.000 -0.485 0.000 1.395 46 F CB -0.457 38.193 39.000 -0.583 0.000 1.056 46 F HN 0.742 nan 8.300 nan 0.000 0.529 47 D N -0.419 119.854 120.400 -0.212 0.000 2.263 47 D HA -0.192 4.449 4.640 0.002 0.000 0.208 47 D C 1.546 177.675 176.300 -0.285 0.000 0.971 47 D CA 0.817 54.669 54.000 -0.246 0.000 0.867 47 D CB -0.553 40.182 40.800 -0.108 0.000 0.929 47 D HN 0.281 nan 8.370 nan 0.000 0.492 48 K N 0.006 120.259 120.400 -0.244 0.000 2.366 48 K HA -0.006 4.315 4.320 0.002 0.000 0.198 48 K C 1.842 178.269 176.600 -0.289 0.000 1.044 48 K CA 0.418 56.584 56.287 -0.202 0.000 0.973 48 K CB 0.104 32.541 32.500 -0.105 0.000 0.767 48 K HN 0.232 nan 8.250 nan 0.000 0.475 49 Q N 0.249 119.763 119.800 -0.476 0.000 2.432 49 Q HA 0.125 4.466 4.340 0.002 0.000 0.205 49 Q C 0.673 176.353 176.000 -0.534 0.000 0.945 49 Q CA 0.377 55.864 55.803 -0.527 0.000 0.924 49 Q CB 0.137 28.419 28.738 -0.760 0.000 1.016 49 Q HN 0.321 nan 8.270 nan 0.000 0.503 50 I N 2.069 122.318 120.570 -0.535 0.000 2.297 50 I HA 0.177 4.348 4.170 0.002 0.000 0.291 50 I C -0.221 175.692 176.117 -0.340 0.000 1.033 50 I CA -0.283 60.770 61.300 -0.411 0.000 1.253 50 I CB 0.585 38.368 38.000 -0.362 0.000 1.396 50 I HN -0.159 nan 8.210 nan 0.000 0.476 51 L N 6.429 127.433 121.223 -0.365 0.000 2.344 51 L HA 0.433 4.774 4.340 0.002 0.000 0.272 51 L C -0.300 176.290 176.870 -0.468 0.000 1.035 51 L CA -0.994 53.519 54.840 -0.545 0.000 0.807 51 L CB 0.458 42.030 42.059 -0.812 0.000 1.237 51 L HN 0.552 nan 8.230 nan 0.000 0.442 52 Y N -0.002 120.158 120.300 -0.233 0.000 3.037 52 Y HA -0.294 4.256 4.550 0.001 0.000 0.204 52 Y C 0.361 175.821 175.900 -0.734 0.000 1.275 52 Y CA 0.246 58.043 58.100 -0.505 0.000 1.066 52 Y CB -1.942 36.354 38.460 -0.273 0.000 1.305 52 Y HN 0.564 nan 8.280 nan 0.000 0.499 53 H N 0.752 119.432 119.070 -0.649 0.000 2.661 53 H HA 0.378 4.935 4.556 0.002 0.000 0.290 53 H C -0.711 174.390 175.328 -0.378 0.000 1.082 53 H CA -0.765 55.015 56.048 -0.446 0.000 1.234 53 H CB 0.349 29.969 29.762 -0.236 0.000 1.387 53 H HN 0.322 nan 8.280 nan 0.000 0.476 54 Y N 5.531 125.873 120.300 0.069 0.000 2.331 54 Y HA 0.184 4.735 4.550 0.002 0.000 0.338 54 Y C -1.597 174.239 175.900 -0.106 0.000 0.992 54 Y CA -2.576 55.500 58.100 -0.040 0.000 1.121 54 Y CB 1.346 39.811 38.460 0.009 0.000 1.184 54 Y HN 0.645 nan 8.280 nan 0.000 0.469 55 P HA -0.243 nan 4.420 nan 0.000 0.216 55 P C 1.648 178.951 177.300 0.006 0.000 1.150 55 P CA 1.394 64.453 63.100 -0.067 0.000 0.843 55 P CB 0.359 32.020 31.700 -0.065 0.000 0.787 56 I N -0.902 119.695 120.570 0.044 0.000 2.264 56 I HA -0.232 3.939 4.170 0.002 0.000 0.248 56 I C 1.782 177.931 176.117 0.053 0.000 1.111 56 I CA 1.435 62.759 61.300 0.039 0.000 1.382 56 I CB -0.225 37.793 38.000 0.030 0.000 1.060 56 I HN -0.134 nan 8.210 nan 0.000 0.418 57 L N 0.432 121.710 121.223 0.092 0.000 2.456 57 L HA -0.151 4.190 4.340 0.002 0.000 0.224 57 L C 1.129 178.038 176.870 0.065 0.000 1.148 57 L CA 0.912 55.803 54.840 0.085 0.000 0.825 57 L CB -0.784 41.347 42.059 0.120 0.000 0.937 57 L HN 0.471 nan 8.230 nan 0.000 0.450 58 N N -0.061 118.673 118.700 0.058 0.000 2.753 58 N HA -0.173 4.568 4.740 0.002 0.000 0.251 58 N C -0.475 175.076 175.510 0.067 0.000 1.097 58 N CA 1.028 54.107 53.050 0.049 0.000 0.786 58 N CB -0.880 37.625 38.487 0.031 0.000 1.137 58 N HN 0.568 nan 8.380 nan 0.000 0.566 59 D N -0.164 120.298 120.400 0.102 0.000 2.302 59 D HA 0.345 4.986 4.640 0.002 0.000 0.248 59 D C 0.146 176.541 176.300 0.160 0.000 1.094 59 D CA 0.172 54.225 54.000 0.087 0.000 0.897 59 D CB 1.000 41.829 40.800 0.048 0.000 1.200 59 D HN 0.237 nan 8.370 nan 0.000 0.429 60 K N 0.432 120.874 120.400 0.070 0.000 2.221 60 K HA 0.608 4.929 4.320 0.002 0.000 0.243 60 K C -0.948 175.633 176.600 -0.032 0.000 0.968 60 K CA -1.259 55.071 56.287 0.071 0.000 0.846 60 K CB 2.029 34.557 32.500 0.046 0.000 1.141 60 K HN 0.302 nan 8.250 nan 0.000 0.434 61 L N 1.548 122.753 121.223 -0.030 0.000 2.356 61 L HA 0.400 4.741 4.340 0.002 0.000 0.277 61 L C -1.629 175.221 176.870 -0.033 0.000 0.996 61 L CA -0.143 54.650 54.840 -0.079 0.000 0.822 61 L CB 1.107 43.079 42.059 -0.144 0.000 1.256 61 L HN 0.482 nan 8.230 nan 0.000 0.413 62 K N 6.736 127.111 120.400 -0.041 0.000 2.443 62 K HA 0.641 4.962 4.320 0.002 0.000 0.252 62 K C -1.374 175.197 176.600 -0.049 0.000 0.933 62 K CA -0.585 55.681 56.287 -0.036 0.000 0.792 62 K CB 2.466 34.946 32.500 -0.034 0.000 1.185 62 K HN 0.495 nan 8.250 nan 0.000 0.425 63 I N 1.810 122.349 120.570 -0.051 0.000 2.465 63 I HA 0.275 4.446 4.170 0.002 0.000 0.291 63 I C 0.777 176.834 176.117 -0.099 0.000 1.014 63 I CA -0.712 60.545 61.300 -0.070 0.000 1.093 63 I CB 2.033 40.003 38.000 -0.051 0.000 1.267 63 I HN 0.797 nan 8.210 nan 0.000 0.431 64 G N 5.203 113.920 108.800 -0.139 0.000 2.479 64 G HA2 0.261 4.222 3.960 0.002 0.000 0.275 64 G HA3 0.261 4.222 3.960 0.002 0.000 0.275 64 G C -0.280 174.513 174.900 -0.178 0.000 1.421 64 G CA -0.444 44.545 45.100 -0.185 0.000 1.059 64 G HN 0.553 nan 8.290 nan 0.000 0.535 65 K N -1.474 118.805 120.400 -0.201 0.000 2.095 65 K HA 0.459 4.780 4.320 0.002 0.000 0.252 65 K C -0.713 175.866 176.600 -0.035 0.000 0.977 65 K CA -0.632 55.551 56.287 -0.174 0.000 0.900 65 K CB 1.179 33.618 32.500 -0.101 0.000 1.060 65 K HN 0.327 nan 8.250 nan 0.000 0.449 66 F N -0.722 119.247 119.950 0.032 0.000 3.039 66 F HA -0.270 4.257 4.527 0.001 0.000 0.287 66 F C -0.285 175.549 175.800 0.056 0.000 0.956 66 F CA -0.250 57.815 58.000 0.108 0.000 0.971 66 F CB -1.723 37.358 39.000 0.136 0.000 0.943 66 F HN 0.373 nan 8.300 nan 0.000 0.766 67 C N 0.692 120.070 119.300 0.129 0.000 2.358 67 C HA 0.671 5.132 4.460 0.002 0.000 0.342 67 C C 0.658 175.673 174.990 0.042 0.000 1.234 67 C CA -0.573 58.477 59.018 0.053 0.000 1.969 67 C CB 1.532 29.241 27.740 -0.053 0.000 2.346 67 C HN 0.455 nan 8.230 nan 0.000 0.525 68 S N 2.857 118.574 115.700 0.027 0.000 2.498 68 S HA 0.546 5.017 4.470 0.002 0.000 0.324 68 S C -0.571 173.923 174.600 -0.178 0.000 1.071 68 S CA -0.219 57.854 58.200 -0.212 0.000 1.113 68 S CB 0.303 63.562 63.200 0.098 0.000 0.976 68 S HN 0.539 nan 8.310 nan 0.000 0.462 69 I N 2.843 123.129 120.570 -0.474 0.000 2.339 69 I HA 0.398 4.569 4.170 0.002 0.000 0.290 69 I C 1.074 177.094 176.117 -0.160 0.000 0.994 69 I CA -0.359 60.816 61.300 -0.207 0.000 1.191 69 I CB 1.287 39.143 38.000 -0.240 0.000 1.343 69 I HN 0.689 nan 8.210 nan 0.000 0.458 70 G N 7.147 115.944 108.800 -0.005 0.000 2.636 70 G HA2 0.313 4.274 3.960 0.002 0.000 0.246 70 G HA3 0.313 4.274 3.960 0.002 0.000 0.246 70 G C -2.578 172.304 174.900 -0.031 0.000 1.216 70 G CA -0.859 44.242 45.100 0.002 0.000 0.854 70 G HN 0.327 nan 8.290 nan 0.000 0.572 71 P HA 0.197 nan 4.420 nan 0.000 0.275 71 P C 0.864 178.228 177.300 0.107 0.000 1.228 71 P CA 1.006 64.050 63.100 -0.093 0.000 0.786 71 P CB 1.213 32.852 31.700 -0.102 0.000 0.927 72 G N 1.099 110.048 108.800 0.247 0.000 2.179 72 G HA2 -0.239 3.722 3.960 0.002 0.000 0.260 72 G HA3 -0.239 3.722 3.960 0.002 0.000 0.260 72 G C 0.128 175.139 174.900 0.185 0.000 0.977 72 G CA 0.027 45.242 45.100 0.191 0.000 0.641 72 G HN 0.543 nan 8.290 nan 0.000 0.533 73 V N 1.534 121.612 119.914 0.273 0.000 2.694 73 V HA 0.417 4.538 4.120 0.002 0.000 0.306 73 V C 0.886 177.070 176.094 0.150 0.000 1.054 73 V CA 1.301 63.722 62.300 0.201 0.000 1.161 73 V CB 1.246 33.217 31.823 0.246 0.000 0.916 73 V HN 0.364 nan 8.190 nan 0.000 0.490 74 T N 6.489 121.071 114.554 0.046 0.000 2.861 74 T HA 0.646 4.997 4.350 0.002 0.000 0.287 74 T C -0.440 174.221 174.700 -0.065 0.000 1.003 74 T CA -0.271 61.803 62.100 -0.044 0.000 0.977 74 T CB 1.245 70.082 68.868 -0.052 0.000 0.996 74 T HN 0.389 nan 8.240 nan 0.000 0.448 75 I N 3.687 124.174 120.570 -0.139 0.000 2.389 75 I HA 0.467 4.638 4.170 0.002 0.000 0.288 75 I C -0.516 175.505 176.117 -0.160 0.000 0.999 75 I CA -0.748 60.471 61.300 -0.135 0.000 1.129 75 I CB 1.425 39.332 38.000 -0.155 0.000 1.288 75 I HN 0.459 nan 8.210 nan 0.000 0.444 76 I N 6.581 127.088 120.570 -0.104 0.000 2.330 76 I HA 0.353 4.524 4.170 0.002 0.000 0.289 76 I C 0.009 176.079 176.117 -0.078 0.000 1.001 76 I CA -0.565 60.699 61.300 -0.061 0.000 1.193 76 I CB 1.077 39.092 38.000 0.026 0.000 1.345 76 I HN 0.407 nan 8.210 nan 0.000 0.461 77 M N 3.989 123.522 119.600 -0.110 0.000 2.363 77 M HA 0.272 4.753 4.480 0.002 0.000 0.280 77 M C 1.266 177.535 176.300 -0.052 0.000 1.182 77 M CA -0.424 54.787 55.300 -0.148 0.000 0.974 77 M CB 0.144 32.565 32.600 -0.299 0.000 1.452 77 M HN 0.416 nan 8.290 nan 0.000 0.507 78 N N 0.618 119.292 118.700 -0.043 0.000 2.609 78 N HA -0.049 4.692 4.740 0.002 0.000 0.190 78 N C 1.175 176.690 175.510 0.008 0.000 1.157 78 N CA 0.608 53.654 53.050 -0.007 0.000 0.918 78 N CB -0.174 38.319 38.487 0.009 0.000 0.978 78 N HN 0.833 nan 8.380 nan 0.000 0.448 79 G N 0.063 108.843 108.800 -0.034 0.000 2.776 79 G HA2 0.083 4.044 3.960 0.002 0.000 0.209 79 G HA3 0.083 4.044 3.960 0.002 0.000 0.209 79 G C 1.061 175.987 174.900 0.043 0.000 1.145 79 G CA 0.461 45.566 45.100 0.009 0.000 0.791 79 G HN 0.337 nan 8.290 nan 0.000 0.530 80 A N -0.048 122.703 122.820 -0.116 0.000 2.545 80 A HA 0.318 4.639 4.320 0.002 0.000 0.263 80 A C 0.515 178.057 177.584 -0.071 0.000 1.202 80 A CA -0.499 51.359 52.037 -0.299 0.000 0.959 80 A CB 0.223 18.796 19.000 -0.713 0.000 1.124 80 A HN 0.178 nan 8.150 nan 0.000 0.543 81 N N 1.675 120.369 118.700 -0.010 0.000 2.442 81 N HA 0.113 4.854 4.740 0.002 0.000 0.265 81 N C -0.501 175.056 175.510 0.078 0.000 1.138 81 N CA 0.303 53.374 53.050 0.035 0.000 0.956 81 N CB 0.209 38.708 38.487 0.020 0.000 1.067 81 N HN 0.463 nan 8.380 nan 0.000 0.474 82 H N 1.005 120.038 119.070 -0.061 0.000 2.546 82 H HA 0.128 4.685 4.556 0.002 0.000 0.365 82 H C 0.533 175.846 175.328 -0.025 0.000 1.220 82 H CA -0.353 55.664 56.048 -0.052 0.000 1.386 82 H CB 1.702 31.430 29.762 -0.056 0.000 1.510 82 H HN 0.246 nan 8.280 nan 0.000 0.591 83 R N 2.607 123.133 120.500 0.042 0.000 2.347 83 R HA 0.049 4.390 4.340 0.002 0.000 0.304 83 R C 0.549 176.892 176.300 0.071 0.000 1.072 83 R CA -0.108 56.015 56.100 0.039 0.000 0.980 83 R CB 0.274 30.584 30.300 0.018 0.000 0.986 83 R HN 0.677 nan 8.270 nan 0.000 0.448 84 M N 3.143 122.776 119.600 0.054 0.000 2.705 84 M HA 0.181 4.662 4.480 0.002 0.000 0.387 84 M C -0.452 175.869 176.300 0.035 0.000 1.204 84 M CA -0.405 54.926 55.300 0.051 0.000 0.905 84 M CB 0.782 33.408 32.600 0.043 0.000 1.394 84 M HN 0.428 nan 8.290 nan 0.000 0.515 85 D N 0.506 120.924 120.400 0.031 0.000 2.349 85 D HA 0.218 4.859 4.640 0.002 0.000 0.224 85 D C 0.901 177.214 176.300 0.022 0.000 1.029 85 D CA 0.795 54.808 54.000 0.021 0.000 0.879 85 D CB 0.514 41.323 40.800 0.016 0.000 0.906 85 D HN 0.532 nan 8.370 nan 0.000 0.528 86 G N 0.231 109.051 108.800 0.033 0.000 3.400 86 G HA2 0.242 4.203 3.960 0.002 0.000 0.167 86 G HA3 0.242 4.203 3.960 0.002 0.000 0.167 86 G C -1.070 173.865 174.900 0.058 0.000 1.196 86 G CA -0.093 45.028 45.100 0.035 0.000 1.174 86 G HN 0.180 nan 8.290 nan 0.000 0.681 87 S N 0.393 116.145 115.700 0.086 0.000 2.523 87 S HA 0.390 4.861 4.470 0.002 0.000 0.275 87 S C 1.558 176.253 174.600 0.158 0.000 1.281 87 S CA 0.735 59.012 58.200 0.127 0.000 1.050 87 S CB 1.000 64.313 63.200 0.188 0.000 0.937 87 S HN 1.064 nan 8.310 nan 0.000 0.492 88 T N 2.766 117.409 114.554 0.148 0.000 3.160 88 T HA 0.062 4.413 4.350 0.002 0.000 0.257 88 T C 0.429 175.284 174.700 0.258 0.000 1.147 88 T CA 0.019 62.233 62.100 0.191 0.000 1.064 88 T CB -0.555 68.388 68.868 0.126 0.000 0.949 88 T HN 0.638 nan 8.240 nan 0.000 0.526 89 Y N 4.222 124.540 120.300 0.030 0.000 2.526 89 Y HA 0.310 4.861 4.550 0.001 0.000 0.330 89 Y C -2.101 173.704 175.900 -0.158 0.000 1.156 89 Y CA -2.504 55.506 58.100 -0.150 0.000 1.419 89 Y CB 1.045 39.188 38.460 -0.529 0.000 1.250 89 Y HN 0.072 nan 8.280 nan 0.000 0.540 90 P HA 0.096 nan 4.420 nan 0.000 0.214 90 P C 0.180 177.341 177.300 -0.231 0.000 1.849 90 P CA 0.064 62.944 63.100 -0.365 0.000 1.022 90 P CB -0.556 30.842 31.700 -0.503 0.000 1.912 91 F N 2.207 122.172 119.950 0.024 0.000 2.043 91 F HA -0.342 4.186 4.527 0.001 0.000 0.297 91 F C 2.353 178.386 175.800 0.389 0.000 1.118 91 F CA 2.617 60.753 58.000 0.227 0.000 1.202 91 F CB -1.848 36.977 39.000 -0.291 0.000 0.965 91 F HN 0.233 nan 8.300 nan 0.000 0.482 92 N N 0.682 119.622 118.700 0.399 0.000 2.182 92 N HA -0.273 4.468 4.740 0.002 0.000 0.192 92 N C 1.575 177.152 175.510 0.112 0.000 1.007 92 N CA 1.457 54.670 53.050 0.272 0.000 0.873 92 N CB -0.844 37.724 38.487 0.135 0.000 0.998 92 N HN 0.305 nan 8.380 nan 0.000 0.436 93 L N -0.667 120.482 121.223 -0.124 0.000 2.187 93 L HA -0.005 4.336 4.340 0.002 0.000 0.213 93 L C 0.917 177.518 176.870 -0.449 0.000 1.100 93 L CA 1.472 56.062 54.840 -0.418 0.000 0.765 93 L CB -0.374 41.224 42.059 -0.769 0.000 0.904 93 L HN 0.248 nan 8.230 nan 0.000 0.437 94 F N -0.877 119.201 119.950 0.213 0.000 2.727 94 F HA 0.400 4.928 4.527 0.001 0.000 0.302 94 F C 1.882 177.740 175.800 0.097 0.000 1.097 94 F CA 0.204 58.303 58.000 0.166 0.000 1.330 94 F CB -0.856 38.285 39.000 0.235 0.000 1.084 94 F HN 0.167 nan 8.300 nan 0.000 0.578 95 G N 1.262 110.215 108.800 0.255 0.000 2.652 95 G HA2 -0.438 3.523 3.960 0.002 0.000 0.318 95 G HA3 -0.438 3.523 3.960 0.002 0.000 0.318 95 G C 0.744 175.692 174.900 0.080 0.000 1.295 95 G CA 0.501 45.695 45.100 0.156 0.000 0.999 95 G HN 0.454 nan 8.290 nan 0.000 0.548 96 N N 0.688 119.386 118.700 -0.002 0.000 2.693 96 N HA -0.241 4.500 4.740 0.002 0.000 0.249 96 N C 1.439 176.886 175.510 -0.104 0.000 1.119 96 N CA 2.326 55.322 53.050 -0.090 0.000 0.717 96 N CB -1.167 37.204 38.487 -0.194 0.000 1.071 96 N HN 2.389 nan 8.380 nan 0.000 0.555 97 G N -2.007 106.801 108.800 0.013 0.000 2.231 97 G HA2 -0.227 3.734 3.960 0.002 0.000 0.206 97 G HA3 -0.227 3.734 3.960 0.002 0.000 0.206 97 G C 0.247 175.320 174.900 0.289 0.000 0.996 97 G CA 0.229 45.382 45.100 0.087 0.000 0.645 97 G HN 0.307 nan 8.290 nan 0.000 0.498 98 W N 1.793 123.185 121.300 0.154 0.000 3.290 98 W HA 0.416 5.078 4.660 0.002 0.000 0.287 98 W C 1.784 178.402 176.519 0.165 0.000 1.288 98 W CA 0.747 58.251 57.345 0.264 0.000 1.725 98 W CB -0.092 29.609 29.460 0.401 0.000 1.103 98 W HN 0.487 nan 8.180 nan 0.000 0.670 99 E N 1.050 121.409 120.200 0.264 0.000 2.130 99 E HA -0.247 4.104 4.350 0.002 0.000 0.196 99 E C 1.839 178.454 176.600 0.025 0.000 0.998 99 E CA 1.808 58.283 56.400 0.125 0.000 0.806 99 E CB -0.692 29.045 29.700 0.062 0.000 0.738 99 E HN 0.279 nan 8.360 nan 0.000 0.459 100 K N 0.349 120.697 120.400 -0.086 0.000 2.442 100 K HA -0.139 4.182 4.320 0.002 0.000 0.199 100 K C 0.669 177.065 176.600 -0.339 0.000 1.044 100 K CA 1.186 57.330 56.287 -0.239 0.000 0.941 100 K CB -0.265 32.035 32.500 -0.333 0.000 0.759 100 K HN 0.330 nan 8.250 nan 0.000 0.472 101 H N 0.491 119.589 119.070 0.046 0.000 2.610 101 H HA 0.189 4.746 4.556 0.002 0.000 0.302 101 H C -0.005 175.330 175.328 0.013 0.000 1.063 101 H CA -0.393 55.658 56.048 0.004 0.000 1.159 101 H CB -0.410 29.327 29.762 -0.042 0.000 1.427 101 H HN 0.133 nan 8.280 nan 0.000 0.553 102 M N 3.408 123.040 119.600 0.052 0.000 2.260 102 M HA 0.051 4.532 4.480 0.002 0.000 0.348 102 M C -2.035 174.279 176.300 0.024 0.000 1.342 102 M CA -0.894 54.422 55.300 0.027 0.000 1.040 102 M CB 0.596 33.194 32.600 -0.004 0.000 1.810 102 M HN 0.012 nan 8.290 nan 0.000 0.453 103 P HA 0.233 nan 4.420 nan 0.000 0.290 103 P C -1.365 175.937 177.300 0.002 0.000 1.276 103 P CA -0.463 62.644 63.100 0.011 0.000 0.808 103 P CB 0.656 32.358 31.700 0.005 0.000 0.966 104 K N 1.667 122.070 120.400 0.005 0.000 2.397 104 K HA 0.045 4.366 4.320 0.002 0.000 0.265 104 K C 1.531 178.132 176.600 0.003 0.000 0.982 104 K CA -0.422 55.866 56.287 0.002 0.000 0.931 104 K CB 0.260 32.762 32.500 0.003 0.000 0.943 104 K HN 0.411 nan 8.250 nan 0.000 0.501 105 L N 1.632 122.857 121.223 0.003 0.000 1.989 105 L HA -0.246 4.095 4.340 0.002 0.000 0.211 105 L C 1.766 178.641 176.870 0.009 0.000 1.071 105 L CA 1.861 56.705 54.840 0.007 0.000 0.749 105 L CB -0.597 41.466 42.059 0.008 0.000 0.890 105 L HN 0.820 nan 8.230 nan 0.000 0.431 106 D N -1.451 118.954 120.400 0.008 0.000 2.392 106 D HA -0.206 4.435 4.640 0.002 0.000 0.228 106 D C 1.755 178.060 176.300 0.009 0.000 1.003 106 D CA 0.707 54.712 54.000 0.008 0.000 0.917 106 D CB -0.178 40.626 40.800 0.007 0.000 0.890 106 D HN 0.398 nan 8.370 nan 0.000 0.532 107 Q N -0.580 119.225 119.800 0.008 0.000 2.396 107 Q HA 0.249 4.590 4.340 0.002 0.000 0.209 107 Q C 0.328 176.335 176.000 0.010 0.000 0.906 107 Q CA -0.011 55.797 55.803 0.009 0.000 0.927 107 Q CB 0.551 29.294 28.738 0.009 0.000 1.069 107 Q HN 0.318 nan 8.270 nan 0.000 0.523 108 L N 2.730 123.959 121.223 0.010 0.000 2.281 108 L HA 0.301 4.642 4.340 0.002 0.000 0.285 108 L C -2.189 174.691 176.870 0.016 0.000 1.074 108 L CA -2.108 52.739 54.840 0.012 0.000 0.817 108 L CB 0.663 42.730 42.059 0.013 0.000 1.168 108 L HN -0.141 nan 8.230 nan 0.000 0.434 109 P HA 0.140 nan 4.420 nan 0.000 0.260 109 P C -0.687 176.621 177.300 0.014 0.000 1.207 109 P CA 0.498 63.606 63.100 0.014 0.000 0.780 109 P CB 0.214 31.924 31.700 0.016 0.000 0.789 110 I N 4.203 124.780 120.570 0.012 0.000 2.418 110 I HA 0.198 4.369 4.170 0.002 0.000 0.287 110 I C 1.202 177.322 176.117 0.005 0.000 1.008 110 I CA -0.537 60.769 61.300 0.011 0.000 1.104 110 I CB 2.044 40.054 38.000 0.016 0.000 1.264 110 I HN 0.197 nan 8.210 nan 0.000 0.438 111 K N 4.447 124.847 120.400 -0.001 0.000 2.404 111 K HA 0.354 4.675 4.320 0.002 0.000 0.194 111 K C 0.778 177.372 176.600 -0.009 0.000 1.023 111 K CA 0.140 56.424 56.287 -0.006 0.000 1.094 111 K CB 0.460 32.953 32.500 -0.011 0.000 0.841 111 K HN 0.914 nan 8.250 nan 0.000 0.523 112 G N 1.713 110.509 108.800 -0.007 0.000 2.483 112 G HA2 -0.162 3.799 3.960 0.002 0.000 0.521 112 G HA3 -0.162 3.799 3.960 0.002 0.000 0.521 112 G C -1.548 173.340 174.900 -0.019 0.000 1.278 112 G CA -0.916 44.178 45.100 -0.009 0.000 0.965 112 G HN 0.108 nan 8.290 nan 0.000 0.504 113 D N 0.139 120.527 120.400 -0.020 0.000 2.329 113 D HA 0.513 5.154 4.640 0.002 0.000 0.246 113 D C 0.207 176.479 176.300 -0.047 0.000 1.111 113 D CA 0.462 54.442 54.000 -0.033 0.000 0.941 113 D CB 1.139 41.926 40.800 -0.021 0.000 1.169 113 D HN 0.357 nan 8.370 nan 0.000 0.441 114 T N 1.393 115.905 114.554 -0.069 0.000 2.749 114 T HA 0.495 4.846 4.350 0.002 0.000 0.287 114 T C 0.203 174.866 174.700 -0.063 0.000 0.970 114 T CA -0.399 61.657 62.100 -0.073 0.000 0.980 114 T CB 0.372 69.179 68.868 -0.101 0.000 0.924 114 T HN 0.157 nan 8.240 nan 0.000 0.456 115 I N 4.536 125.073 120.570 -0.054 0.000 2.439 115 I HA 0.447 4.618 4.170 0.002 0.000 0.285 115 I C -0.617 175.462 176.117 -0.063 0.000 1.021 115 I CA -0.628 60.640 61.300 -0.054 0.000 1.091 115 I CB 1.598 39.573 38.000 -0.043 0.000 1.242 115 I HN 0.471 nan 8.210 nan 0.000 0.439 116 I N 5.389 125.916 120.570 -0.071 0.000 2.339 116 I HA 0.406 4.577 4.170 0.002 0.000 0.290 116 I C 1.118 177.163 176.117 -0.120 0.000 0.994 116 I CA -0.242 61.005 61.300 -0.088 0.000 1.191 116 I CB 1.595 39.550 38.000 -0.076 0.000 1.343 116 I HN 0.630 nan 8.210 nan 0.000 0.458 117 G N 5.921 114.630 108.800 -0.152 0.000 2.479 117 G HA2 0.096 4.057 3.960 0.002 0.000 0.275 117 G HA3 0.096 4.057 3.960 0.002 0.000 0.275 117 G C -0.040 174.667 174.900 -0.322 0.000 1.421 117 G CA -0.516 44.452 45.100 -0.221 0.000 1.059 117 G HN 0.671 nan 8.290 nan 0.000 0.535 118 N N -0.295 118.076 118.700 -0.549 0.000 2.489 118 N HA 0.219 4.960 4.740 0.002 0.000 0.284 118 N C -0.514 174.534 175.510 -0.770 0.000 1.158 118 N CA -0.355 52.224 53.050 -0.785 0.000 0.965 118 N CB 1.413 38.967 38.487 -1.554 0.000 1.195 118 N HN 0.493 nan 8.380 nan 0.000 0.506 119 D N -0.033 120.069 120.400 -0.495 0.000 2.751 119 D HA -0.156 4.485 4.640 0.002 0.000 0.233 119 D C -1.142 175.073 176.300 -0.141 0.000 1.149 119 D CA 0.532 54.404 54.000 -0.213 0.000 0.682 119 D CB -0.792 39.871 40.800 -0.228 0.000 1.068 119 D HN 0.152 nan 8.370 nan 0.000 0.429 120 V N 0.729 120.569 119.914 -0.124 0.000 2.481 120 V HA 0.474 4.595 4.120 0.002 0.000 0.286 120 V C 0.227 176.385 176.094 0.107 0.000 1.042 120 V CA -0.633 61.632 62.300 -0.058 0.000 0.928 120 V CB 1.472 33.229 31.823 -0.110 0.000 0.986 120 V HN 0.321 nan 8.190 nan 0.000 0.462 121 W N 6.950 128.206 121.300 -0.074 0.000 2.471 121 W HA 0.732 5.393 4.660 0.003 0.000 0.318 121 W C -1.181 175.305 176.519 -0.055 0.000 1.034 121 W CA -1.725 55.593 57.345 -0.045 0.000 1.224 121 W CB 0.953 30.412 29.460 -0.002 0.000 1.335 121 W HN 0.387 nan 8.180 nan 0.000 0.452 122 I N 6.515 127.096 120.570 0.018 0.000 2.378 122 I HA 0.465 4.636 4.170 0.002 0.000 0.291 122 I C 1.184 177.153 176.117 -0.247 0.000 0.992 122 I CA -0.769 60.419 61.300 -0.187 0.000 1.154 122 I CB 1.380 39.340 38.000 -0.066 0.000 1.315 122 I HN 0.618 nan 8.210 nan 0.000 0.448 123 G N 4.724 113.283 108.800 -0.400 0.000 2.684 123 G HA2 0.150 4.111 3.960 0.002 0.000 0.255 123 G HA3 0.150 4.111 3.960 0.002 0.000 0.255 123 G C -0.183 174.661 174.900 -0.093 0.000 1.219 123 G CA -0.603 44.324 45.100 -0.287 0.000 0.901 123 G HN 0.742 nan 8.290 nan 0.000 0.548 124 K N -0.295 120.082 120.400 -0.038 0.000 2.380 124 K HA 0.059 4.380 4.320 0.002 0.000 0.267 124 K C -0.350 176.248 176.600 -0.003 0.000 0.990 124 K CA 0.260 56.549 56.287 0.003 0.000 0.946 124 K CB 0.440 32.949 32.500 0.015 0.000 0.937 124 K HN 0.460 nan 8.250 nan 0.000 0.491 125 D N 0.079 120.496 120.400 0.028 0.000 2.702 125 D HA -0.146 4.495 4.640 0.002 0.000 0.233 125 D C -0.669 175.633 176.300 0.004 0.000 1.164 125 D CA 0.717 54.731 54.000 0.025 0.000 0.638 125 D CB -1.131 39.678 40.800 0.015 0.000 1.041 125 D HN 0.302 nan 8.370 nan 0.000 0.422 126 V N 0.613 120.528 119.914 0.002 0.000 2.509 126 V HA 0.291 4.412 4.120 0.002 0.000 0.284 126 V C 0.816 176.906 176.094 -0.007 0.000 1.047 126 V CA -0.702 61.585 62.300 -0.021 0.000 0.952 126 V CB 2.156 33.950 31.823 -0.047 0.000 0.988 126 V HN -0.040 nan 8.190 nan 0.000 0.469 127 V N 6.457 126.360 119.914 -0.018 0.000 2.398 127 V HA 0.489 4.610 4.120 0.002 0.000 0.286 127 V C -0.178 175.900 176.094 -0.026 0.000 1.026 127 V CA -0.384 61.905 62.300 -0.018 0.000 0.868 127 V CB 1.463 33.277 31.823 -0.015 0.000 0.982 127 V HN 0.654 nan 8.190 nan 0.000 0.443 128 I N 5.716 126.268 120.570 -0.030 0.000 2.355 128 I HA 0.387 4.558 4.170 0.002 0.000 0.288 128 I C 0.133 176.226 176.117 -0.041 0.000 0.999 128 I CA -0.381 60.897 61.300 -0.038 0.000 1.163 128 I CB 1.486 39.462 38.000 -0.040 0.000 1.316 128 I HN 0.417 nan 8.210 nan 0.000 0.454 129 M N 6.942 126.521 119.600 -0.035 0.000 2.157 129 M HA 0.346 4.827 4.480 0.002 0.000 0.304 129 M C -2.231 174.045 176.300 -0.041 0.000 1.171 129 M CA -2.675 52.607 55.300 -0.031 0.000 1.157 129 M CB -0.841 31.744 32.600 -0.025 0.000 1.403 129 M HN 0.135 nan 8.290 nan 0.000 0.473 130 P HA 0.149 nan 4.420 nan 0.000 0.268 130 P C 0.500 177.775 177.300 -0.041 0.000 1.208 130 P CA 0.440 63.513 63.100 -0.045 0.000 0.777 130 P CB 0.197 31.878 31.700 -0.032 0.000 0.875 131 G N 0.545 109.316 108.800 -0.047 0.000 2.321 131 G HA2 -0.212 3.749 3.960 0.002 0.000 0.287 131 G HA3 -0.212 3.749 3.960 0.002 0.000 0.287 131 G C 0.104 174.983 174.900 -0.035 0.000 1.018 131 G CA -0.037 45.041 45.100 -0.037 0.000 0.855 131 G HN 0.506 nan 8.290 nan 0.000 0.507 132 V N -0.393 119.496 119.914 -0.042 0.000 2.716 132 V HA 0.676 4.797 4.120 0.002 0.000 0.304 132 V C 0.503 176.571 176.094 -0.042 0.000 1.053 132 V CA -0.385 61.892 62.300 -0.039 0.000 0.984 132 V CB 1.952 33.750 31.823 -0.041 0.000 1.021 132 V HN 0.412 nan 8.190 nan 0.000 0.467 133 K N 4.164 124.541 120.400 -0.039 0.000 2.426 133 K HA 0.640 4.961 4.320 0.002 0.000 0.254 133 K C -1.497 175.074 176.600 -0.048 0.000 0.936 133 K CA -0.519 55.743 56.287 -0.042 0.000 0.801 133 K CB 1.352 33.833 32.500 -0.032 0.000 1.139 133 K HN 0.599 nan 8.250 nan 0.000 0.424 134 I N 3.650 124.184 120.570 -0.061 0.000 2.389 134 I HA 0.324 4.495 4.170 0.002 0.000 0.288 134 I C 0.836 176.898 176.117 -0.092 0.000 0.999 134 I CA -1.029 60.227 61.300 -0.074 0.000 1.129 134 I CB 1.806 39.757 38.000 -0.082 0.000 1.288 134 I HN 0.747 nan 8.210 nan 0.000 0.444 135 G N 3.959 112.707 108.800 -0.087 0.000 2.684 135 G HA2 0.175 4.136 3.960 0.002 0.000 0.255 135 G HA3 0.175 4.136 3.960 0.002 0.000 0.255 135 G C -0.497 174.287 174.900 -0.193 0.000 1.219 135 G CA -0.401 44.638 45.100 -0.100 0.000 0.901 135 G HN 0.665 nan 8.290 nan 0.000 0.548 136 D N -0.978 119.281 120.400 -0.236 0.000 2.368 136 D HA 0.377 5.018 4.640 0.002 0.000 0.240 136 D C 1.425 177.276 176.300 -0.749 0.000 1.169 136 D CA 1.059 54.789 54.000 -0.451 0.000 0.906 136 D CB 0.465 41.031 40.800 -0.390 0.000 1.187 136 D HN 0.776 nan 8.370 nan 0.000 0.435 137 G N 0.032 108.355 108.800 -0.795 0.000 2.200 137 G HA2 -0.250 3.711 3.960 0.002 0.000 0.268 137 G HA3 -0.250 3.711 3.960 0.002 0.000 0.268 137 G C 0.506 175.153 174.900 -0.423 0.000 0.986 137 G CA 0.376 44.977 45.100 -0.831 0.000 0.677 137 G HN 0.837 nan 8.290 nan 0.000 0.532 138 A N -0.580 122.054 122.820 -0.310 0.000 2.386 138 A HA 0.686 5.007 4.320 0.002 0.000 0.248 138 A C 0.345 177.887 177.584 -0.069 0.000 1.082 138 A CA 0.263 52.207 52.037 -0.154 0.000 0.789 138 A CB 0.411 19.328 19.000 -0.138 0.000 1.025 138 A HN 0.825 nan 8.150 nan 0.000 0.490 139 I N 1.745 122.278 120.570 -0.063 0.000 2.466 139 I HA 0.339 4.510 4.170 0.002 0.000 0.289 139 I C -0.908 175.096 176.117 -0.190 0.000 1.026 139 I CA -0.696 60.553 61.300 -0.086 0.000 1.078 139 I CB 2.075 40.058 38.000 -0.028 0.000 1.249 139 I HN 0.294 nan 8.210 nan 0.000 0.429 140 V N 5.177 124.923 119.914 -0.280 0.000 2.398 140 V HA 0.587 4.708 4.120 0.002 0.000 0.286 140 V C 0.546 176.421 176.094 -0.364 0.000 1.026 140 V CA -0.709 61.440 62.300 -0.252 0.000 0.868 140 V CB 1.499 33.209 31.823 -0.188 0.000 0.982 140 V HN 0.828 nan 8.190 nan 0.000 0.443 141 A N 3.902 126.556 122.820 -0.276 0.000 2.425 141 A HA 0.731 5.052 4.320 0.002 0.000 0.249 141 A C 0.863 178.317 177.584 -0.218 0.000 1.084 141 A CA 0.218 52.089 52.037 -0.277 0.000 0.781 141 A CB 0.291 19.183 19.000 -0.180 0.000 1.019 141 A HN 1.545 nan 8.150 nan 0.000 0.490 142 A N 2.461 125.155 122.820 -0.209 0.000 2.613 142 A HA 0.222 4.543 4.320 0.002 0.000 0.230 142 A C 0.923 178.454 177.584 -0.087 0.000 1.051 142 A CA 0.684 52.644 52.037 -0.129 0.000 0.754 142 A CB -0.450 18.498 19.000 -0.086 0.000 0.979 142 A HN 1.244 nan 8.150 nan 0.000 0.510 143 N N -0.209 118.455 118.700 -0.060 0.000 2.727 143 N HA -0.148 4.593 4.740 0.002 0.000 0.249 143 N C -0.444 175.037 175.510 -0.047 0.000 1.048 143 N CA 1.023 54.048 53.050 -0.042 0.000 0.714 143 N CB -0.975 37.494 38.487 -0.031 0.000 0.959 143 N HN 0.597 nan 8.380 nan 0.000 0.544 144 S N -0.058 115.606 115.700 -0.058 0.000 2.638 144 S HA 0.635 5.106 4.470 0.002 0.000 0.298 144 S C 0.306 174.879 174.600 -0.045 0.000 1.111 144 S CA -0.617 57.548 58.200 -0.058 0.000 1.027 144 S CB 3.021 66.174 63.200 -0.079 0.000 1.064 144 S HN 0.085 nan 8.310 nan 0.000 0.525 145 V N 2.737 122.627 119.914 -0.040 0.000 2.380 145 V HA 0.312 4.433 4.120 0.002 0.000 0.286 145 V C -0.598 175.475 176.094 -0.036 0.000 1.015 145 V CA -0.687 61.594 62.300 -0.033 0.000 0.834 145 V CB 1.427 33.235 31.823 -0.025 0.000 1.009 145 V HN 0.679 nan 8.190 nan 0.000 0.428 146 V N 6.269 126.160 119.914 -0.039 0.000 2.408 146 V HA 0.160 4.281 4.120 0.002 0.000 0.267 146 V C 0.949 177.023 176.094 -0.034 0.000 1.047 146 V CA 0.299 62.575 62.300 -0.040 0.000 0.937 146 V CB 1.333 33.128 31.823 -0.047 0.000 0.999 146 V HN 0.811 nan 8.190 nan 0.000 0.472 147 V N 2.264 122.160 119.914 -0.030 0.000 3.477 147 V HA 0.450 4.571 4.120 0.002 0.000 0.297 147 V C 0.271 176.350 176.094 -0.025 0.000 1.433 147 V CA 0.181 62.465 62.300 -0.026 0.000 1.052 147 V CB -0.298 31.511 31.823 -0.023 0.000 0.895 147 V HN 0.873 nan 8.190 nan 0.000 0.438 148 K N -0.614 119.770 120.400 -0.027 0.000 2.532 148 K HA 0.575 4.896 4.320 0.002 0.000 0.265 148 K C -1.543 175.041 176.600 -0.027 0.000 0.948 148 K CA -0.805 55.468 56.287 -0.024 0.000 0.842 148 K CB 0.975 33.464 32.500 -0.019 0.000 1.392 148 K HN -0.089 nan 8.250 nan 0.000 0.436 149 D N 1.256 121.642 120.400 -0.025 0.000 2.601 149 D HA -0.000 4.641 4.640 0.002 0.000 0.229 149 D C -0.242 176.042 176.300 -0.027 0.000 1.140 149 D CA 0.684 54.668 54.000 -0.026 0.000 0.862 149 D CB 0.314 41.102 40.800 -0.020 0.000 1.192 149 D HN 0.445 nan 8.370 nan 0.000 0.480 150 I N 1.359 121.908 120.570 -0.034 0.000 2.418 150 I HA 0.349 4.520 4.170 0.002 0.000 0.287 150 I C 0.407 176.505 176.117 -0.032 0.000 1.008 150 I CA -0.932 60.346 61.300 -0.036 0.000 1.104 150 I CB 1.680 39.650 38.000 -0.050 0.000 1.264 150 I HN 0.326 nan 8.210 nan 0.000 0.438 151 A N 8.115 130.926 122.820 -0.015 0.000 2.507 151 A HA 0.392 4.713 4.320 0.002 0.000 0.235 151 A C -2.381 175.203 177.584 0.000 0.000 1.070 151 A CA -0.812 51.227 52.037 0.003 0.000 0.768 151 A CB -0.600 18.414 19.000 0.022 0.000 1.011 151 A HN 0.410 nan 8.150 nan 0.000 0.502 152 P HA 0.150 nan 4.420 nan 0.000 0.266 152 P C -0.522 176.849 177.300 0.118 0.000 1.195 152 P CA 0.637 63.747 63.100 0.016 0.000 0.768 152 P CB -0.150 31.623 31.700 0.121 0.000 0.838 153 Y N -1.653 118.663 120.300 0.027 0.000 4.079 153 Y HA -0.238 4.312 4.550 0.001 0.000 0.223 153 Y C 0.747 176.608 175.900 -0.065 0.000 1.155 153 Y CA 0.264 58.362 58.100 -0.004 0.000 1.805 153 Y CB -1.584 36.914 38.460 0.065 0.000 1.571 153 Y HN 0.349 nan 8.280 nan 0.000 0.654 154 M N 0.104 119.715 119.600 0.018 0.000 2.409 154 M HA 0.496 4.977 4.480 0.002 0.000 0.329 154 M C -0.269 176.005 176.300 -0.042 0.000 1.180 154 M CA -0.937 54.358 55.300 -0.007 0.000 1.053 154 M CB 1.409 34.004 32.600 -0.008 0.000 1.586 154 M HN 0.185 nan 8.290 nan 0.000 0.461 155 L N 1.902 123.098 121.223 -0.046 0.000 2.313 155 L HA 0.818 5.159 4.340 0.002 0.000 0.283 155 L C -0.842 175.991 176.870 -0.062 0.000 1.013 155 L CA 0.009 54.812 54.840 -0.061 0.000 0.816 155 L CB 1.237 43.263 42.059 -0.055 0.000 1.236 155 L HN 0.819 nan 8.230 nan 0.000 0.419 156 A N 2.789 125.559 122.820 -0.083 0.000 2.530 156 A HA 1.036 5.357 4.320 0.002 0.000 0.288 156 A C -0.470 177.059 177.584 -0.092 0.000 1.172 156 A CA -0.067 51.925 52.037 -0.075 0.000 0.733 156 A CB 1.606 20.565 19.000 -0.068 0.000 1.320 156 A HN 1.204 nan 8.150 nan 0.000 0.419 157 G N -1.966 106.790 108.800 -0.074 0.000 2.328 157 G HA2 0.762 4.723 3.960 0.002 0.000 0.295 157 G HA3 0.762 4.723 3.960 0.002 0.000 0.295 157 G C 0.073 174.939 174.900 -0.057 0.000 1.413 157 G CA 0.799 45.852 45.100 -0.077 0.000 0.817 157 G HN 2.790 nan 8.290 nan 0.000 0.546 158 G N -0.358 108.410 108.800 -0.054 0.000 2.566 158 G HA2 0.377 4.338 3.960 0.002 0.000 0.599 158 G HA3 0.377 4.338 3.960 0.002 0.000 0.599 158 G C -0.918 173.960 174.900 -0.036 0.000 1.292 158 G CA 0.236 45.312 45.100 -0.040 0.000 0.922 158 G HN 2.012 nan 8.290 nan 0.000 0.514 159 N N 1.167 119.849 118.700 -0.029 0.000 2.581 159 N HA 0.556 5.297 4.740 0.002 0.000 0.279 159 N C -1.822 173.675 175.510 -0.021 0.000 1.124 159 N CA -0.892 52.143 53.050 -0.025 0.000 0.833 159 N CB 1.281 39.755 38.487 -0.023 0.000 1.338 159 N HN 0.717 nan 8.380 nan 0.000 0.533 160 P HA 0.336 nan 4.420 nan 0.000 0.272 160 P C -0.599 176.684 177.300 -0.028 0.000 1.223 160 P CA -0.532 62.554 63.100 -0.024 0.000 0.784 160 P CB 0.719 32.406 31.700 -0.021 0.000 0.923 161 A N 2.678 125.478 122.820 -0.033 0.000 2.388 161 A HA 0.361 4.682 4.320 0.002 0.000 0.257 161 A C 0.201 177.764 177.584 -0.035 0.000 1.095 161 A CA -0.334 51.679 52.037 -0.040 0.000 0.791 161 A CB -0.159 18.812 19.000 -0.049 0.000 1.029 161 A HN 0.657 nan 8.150 nan 0.000 0.489 162 N N 0.741 119.419 118.700 -0.036 0.000 2.357 162 N HA 0.275 5.016 4.740 0.002 0.000 0.284 162 N C -1.295 174.195 175.510 -0.033 0.000 1.236 162 N CA -0.588 52.444 53.050 -0.030 0.000 0.774 162 N CB 1.656 40.129 38.487 -0.024 0.000 1.534 162 N HN 0.720 nan 8.380 nan 0.000 0.478 163 E N 0.834 121.017 120.200 -0.027 0.000 2.290 163 E HA 0.184 4.535 4.350 0.002 0.000 0.277 163 E C 0.630 177.216 176.600 -0.023 0.000 1.035 163 E CA 0.022 56.407 56.400 -0.027 0.000 0.873 163 E CB 1.108 30.797 29.700 -0.018 0.000 1.029 163 E HN 0.459 nan 8.360 nan 0.000 0.419 164 I N 3.259 123.813 120.570 -0.027 0.000 2.731 164 I HA -0.007 4.164 4.170 0.002 0.000 0.260 164 I C 0.731 176.838 176.117 -0.015 0.000 1.138 164 I CA 0.731 62.018 61.300 -0.022 0.000 1.461 164 I CB 0.071 38.055 38.000 -0.027 0.000 1.128 164 I HN 0.489 nan 8.210 nan 0.000 0.438 165 K N -0.406 119.984 120.400 -0.017 0.000 2.770 165 K HA 0.316 4.637 4.320 0.002 0.000 0.289 165 K C -1.239 175.352 176.600 -0.014 0.000 1.051 165 K CA -0.878 55.403 56.287 -0.011 0.000 0.814 165 K CB 0.942 33.436 32.500 -0.009 0.000 1.512 165 K HN -0.211 nan 8.250 nan 0.000 0.368 166 Q N 0.711 120.507 119.800 -0.007 0.000 2.278 166 Q HA 0.290 4.631 4.340 0.002 0.000 0.257 166 Q C 0.489 176.453 176.000 -0.062 0.000 0.928 166 Q CA -0.409 55.389 55.803 -0.008 0.000 0.932 166 Q CB 1.394 30.148 28.738 0.027 0.000 1.221 166 Q HN 0.543 nan 8.270 nan 0.000 0.434 167 R N 2.488 122.890 120.500 -0.163 0.000 2.081 167 R HA -0.034 4.307 4.340 0.002 0.000 0.235 167 R C -0.058 175.934 176.300 -0.514 0.000 1.131 167 R CA 1.264 57.089 56.100 -0.457 0.000 0.960 167 R CB 0.175 30.023 30.300 -0.753 0.000 0.856 167 R HN 0.465 nan 8.270 nan 0.000 0.436 168 F N -0.562 119.427 119.950 0.065 0.000 2.706 168 F HA 0.173 4.701 4.527 0.002 0.000 0.328 168 F C -0.280 175.527 175.800 0.011 0.000 1.123 168 F CA -1.802 56.209 58.000 0.019 0.000 0.978 168 F CB 0.782 39.763 39.000 -0.032 0.000 1.404 168 F HN -0.043 nan 8.300 nan 0.000 0.497 169 D N 0.004 120.536 120.400 0.219 0.000 2.368 169 D HA 0.028 4.669 4.640 0.002 0.000 0.240 169 D C 0.804 177.162 176.300 0.096 0.000 1.169 169 D CA -0.339 53.729 54.000 0.113 0.000 0.906 169 D CB 0.707 41.550 40.800 0.071 0.000 1.187 169 D HN 0.298 nan 8.370 nan 0.000 0.435 170 Q N 0.457 120.298 119.800 0.069 0.000 2.152 170 Q HA -0.223 4.118 4.340 0.002 0.000 0.206 170 Q C 1.284 177.313 176.000 0.048 0.000 0.985 170 Q CA 1.515 57.355 55.803 0.061 0.000 0.863 170 Q CB -0.490 28.277 28.738 0.048 0.000 0.904 170 Q HN 0.744 nan 8.270 nan 0.000 0.422 171 D N -1.249 119.171 120.400 0.033 0.000 2.078 171 D HA -0.117 4.524 4.640 0.002 0.000 0.193 171 D C 1.435 177.732 176.300 -0.005 0.000 0.990 171 D CA 1.982 55.990 54.000 0.014 0.000 0.827 171 D CB 0.055 40.858 40.800 0.005 0.000 0.975 171 D HN 0.243 nan 8.370 nan 0.000 0.451 172 T N 1.208 115.749 114.554 -0.021 0.000 2.699 172 T HA -0.157 4.194 4.350 0.002 0.000 0.268 172 T C 2.217 176.860 174.700 -0.095 0.000 1.036 172 T CA 1.081 63.129 62.100 -0.086 0.000 1.147 172 T CB -0.273 68.506 68.868 -0.149 0.000 0.862 172 T HN 0.223 nan 8.240 nan 0.000 0.446 173 I N 1.327 121.879 120.570 -0.031 0.000 2.163 173 I HA -0.225 3.946 4.170 0.002 0.000 0.243 173 I C 2.529 178.648 176.117 0.004 0.000 1.085 173 I CA 1.024 62.287 61.300 -0.061 0.000 1.347 173 I CB -0.365 37.680 38.000 0.074 0.000 1.044 173 I HN 0.223 nan 8.210 nan 0.000 0.408 174 N N 0.636 119.353 118.700 0.029 0.000 2.025 174 N HA -0.207 4.534 4.740 0.002 0.000 0.194 174 N C 1.812 177.342 175.510 0.032 0.000 1.044 174 N CA 1.368 54.445 53.050 0.045 0.000 0.851 174 N CB -0.479 38.029 38.487 0.035 0.000 1.036 174 N HN 0.448 nan 8.380 nan 0.000 0.422 175 Q N 0.801 120.602 119.800 0.003 0.000 2.062 175 Q HA -0.149 4.192 4.340 0.002 0.000 0.209 175 Q C 2.433 178.433 176.000 -0.001 0.000 0.996 175 Q CA 1.098 56.899 55.803 -0.002 0.000 0.859 175 Q CB -0.594 28.130 28.738 -0.024 0.000 0.920 175 Q HN 0.402 nan 8.270 nan 0.000 0.415 176 L N 0.468 121.680 121.223 -0.020 0.000 1.990 176 L HA -0.251 4.090 4.340 0.002 0.000 0.213 176 L C 2.540 179.447 176.870 0.061 0.000 1.072 176 L CA 1.178 56.029 54.840 0.018 0.000 0.755 176 L CB -0.533 41.499 42.059 -0.046 0.000 0.889 176 L HN 0.227 nan 8.230 nan 0.000 0.432 177 L N -0.765 120.552 121.223 0.158 0.000 2.079 177 L HA -0.252 4.089 4.340 0.002 0.000 0.210 177 L C 2.164 179.074 176.870 0.066 0.000 1.081 177 L CA 1.196 56.155 54.840 0.198 0.000 0.752 177 L CB -0.524 41.662 42.059 0.212 0.000 0.896 177 L HN 0.287 nan 8.230 nan 0.000 0.433 178 D N -0.250 120.171 120.400 0.035 0.000 2.149 178 D HA -0.115 4.526 4.640 0.002 0.000 0.201 178 D C 2.289 178.577 176.300 -0.019 0.000 0.972 178 D CA 0.807 54.817 54.000 0.017 0.000 0.835 178 D CB 0.230 41.047 40.800 0.028 0.000 0.966 178 D HN 0.017 nan 8.370 nan 0.000 0.476 179 I N 0.453 120.995 120.570 -0.046 0.000 2.142 179 I HA -0.128 4.043 4.170 0.002 0.000 0.240 179 I C 1.072 177.003 176.117 -0.312 0.000 1.078 179 I CA 0.563 61.840 61.300 -0.040 0.000 1.343 179 I CB -1.016 36.986 38.000 0.004 0.000 1.046 179 I HN 0.299 nan 8.210 nan 0.000 0.405 180 K N 0.793 120.754 120.400 -0.732 0.000 3.419 180 K HA -0.239 4.082 4.320 0.002 0.000 0.272 180 K C 0.746 176.271 176.600 -1.791 0.000 0.973 180 K CA 0.661 56.017 56.287 -1.552 0.000 0.749 180 K CB -1.667 30.393 32.500 -0.733 0.000 1.403 180 K HN 0.902 nan 8.250 nan 0.000 0.456 181 W N -0.288 119.920 121.300 -1.821 0.000 2.480 181 W HA -0.193 4.467 4.660 0.001 0.000 0.257 181 W C 0.835 176.568 176.519 -1.310 0.000 1.235 181 W CA 1.078 57.094 57.345 -2.215 0.000 1.218 181 W CB -1.179 27.257 29.460 -1.706 0.000 1.131 181 W HN 0.548 nan 8.180 nan 0.000 0.606 182 W N 1.408 122.096 121.300 -1.020 0.000 3.077 182 W HA 0.171 4.832 4.660 0.001 0.000 0.245 182 W C 1.025 177.465 176.519 -0.130 0.000 1.316 182 W CA 0.431 57.420 57.345 -0.594 0.000 1.537 182 W CB -1.485 27.563 29.460 -0.687 0.000 1.131 182 W HN -0.258 nan 8.180 nan 0.000 0.695 183 N N -0.522 118.094 118.700 -0.141 0.000 2.205 183 N HA -0.012 4.729 4.740 0.002 0.000 0.201 183 N C -0.260 175.406 175.510 0.259 0.000 1.128 183 N CA -0.063 53.050 53.050 0.104 0.000 0.867 183 N CB -0.244 38.280 38.487 0.060 0.000 0.996 183 N HN -0.009 nan 8.380 nan 0.000 0.503 184 W N 2.577 123.924 121.300 0.078 0.000 2.210 184 W HA 0.261 4.922 4.660 0.002 0.000 0.330 184 W C -1.933 174.652 176.519 0.109 0.000 1.334 184 W CA -2.418 54.974 57.345 0.078 0.000 1.227 184 W CB -0.873 28.635 29.460 0.081 0.000 1.178 184 W HN -0.105 nan 8.180 nan 0.000 0.560 185 P HA -0.139 nan 4.420 nan 0.000 0.256 185 P C 1.447 178.885 177.300 0.229 0.000 1.173 185 P CA 0.533 63.755 63.100 0.203 0.000 0.768 185 P CB 0.160 31.928 31.700 0.114 0.000 0.758 186 I N 3.632 124.341 120.570 0.232 0.000 2.132 186 I HA -0.493 3.678 4.170 0.002 0.000 0.238 186 I C 1.433 177.651 176.117 0.169 0.000 1.012 186 I CA 1.992 63.427 61.300 0.225 0.000 1.288 186 I CB -0.221 37.911 38.000 0.220 0.000 0.997 186 I HN 0.348 nan 8.210 nan 0.000 0.402 187 D N 0.567 121.044 120.400 0.128 0.000 2.248 187 D HA -0.273 4.368 4.640 0.002 0.000 0.191 187 D C 2.095 178.441 176.300 0.077 0.000 1.013 187 D CA 2.494 56.546 54.000 0.086 0.000 0.883 187 D CB -0.358 40.479 40.800 0.062 0.000 0.915 187 D HN 0.573 nan 8.370 nan 0.000 0.448 188 I N 0.562 121.191 120.570 0.098 0.000 2.193 188 I HA -0.187 3.984 4.170 0.002 0.000 0.240 188 I C 2.609 178.826 176.117 0.167 0.000 1.084 188 I CA 0.495 61.842 61.300 0.079 0.000 1.365 188 I CB -0.146 37.869 38.000 0.024 0.000 1.064 188 I HN -0.054 nan 8.210 nan 0.000 0.410 189 I N 1.061 121.796 120.570 0.275 0.000 2.248 189 I HA -0.332 3.839 4.170 0.002 0.000 0.248 189 I C 2.158 178.330 176.117 0.092 0.000 1.107 189 I CA 1.323 62.775 61.300 0.252 0.000 1.373 189 I CB -0.602 37.539 38.000 0.236 0.000 1.055 189 I HN 0.343 nan 8.210 nan 0.000 0.418 190 N N 1.086 119.833 118.700 0.079 0.000 2.272 190 N HA -0.167 4.574 4.740 0.002 0.000 0.185 190 N C 0.836 176.355 175.510 0.015 0.000 1.014 190 N CA 1.124 54.196 53.050 0.036 0.000 0.870 190 N CB -0.102 38.415 38.487 0.050 0.000 0.975 190 N HN 0.517 nan 8.380 nan 0.000 0.433 191 E N -0.500 119.714 120.200 0.023 0.000 2.499 191 E HA 0.200 4.551 4.350 0.002 0.000 0.207 191 E C -0.062 176.535 176.600 -0.005 0.000 1.034 191 E CA -0.114 56.287 56.400 0.002 0.000 1.098 191 E CB 0.274 29.973 29.700 -0.002 0.000 1.148 191 E HN 0.253 nan 8.360 nan 0.000 0.447 192 N N 0.068 118.764 118.700 -0.008 0.000 1.952 192 N HA 0.136 4.877 4.740 0.002 0.000 0.228 192 N C 1.440 176.887 175.510 -0.106 0.000 1.398 192 N CA -0.031 53.005 53.050 -0.022 0.000 0.817 192 N CB 0.684 39.218 38.487 0.079 0.000 1.101 192 N HN 0.120 nan 8.380 nan 0.000 0.498 193 I N 1.596 122.094 120.570 -0.119 0.000 2.229 193 I HA -0.324 3.847 4.170 0.002 0.000 0.250 193 I C 1.585 177.594 176.117 -0.180 0.000 1.096 193 I CA 1.582 62.771 61.300 -0.186 0.000 1.358 193 I CB -0.066 37.858 38.000 -0.126 0.000 1.047 193 I HN 0.036 nan 8.210 nan 0.000 0.422 194 D N 0.755 121.082 120.400 -0.121 0.000 2.144 194 D HA -0.133 4.508 4.640 0.002 0.000 0.200 194 D C 2.079 178.305 176.300 -0.123 0.000 0.978 194 D CA 1.177 55.113 54.000 -0.107 0.000 0.833 194 D CB -0.038 40.718 40.800 -0.073 0.000 0.961 194 D HN 0.419 nan 8.370 nan 0.000 0.470 195 K N 0.028 120.350 120.400 -0.129 0.000 2.365 195 K HA 0.128 4.449 4.320 0.002 0.000 0.197 195 K C 1.992 178.464 176.600 -0.213 0.000 1.042 195 K CA 0.160 56.368 56.287 -0.133 0.000 0.987 195 K CB 0.624 33.071 32.500 -0.088 0.000 0.779 195 K HN 0.175 nan 8.250 nan 0.000 0.484 196 I N 0.708 121.088 120.570 -0.317 0.000 2.852 196 I HA -0.127 4.044 4.170 0.002 0.000 0.264 196 I C 1.708 177.575 176.117 -0.416 0.000 1.179 196 I CA 0.740 61.703 61.300 -0.560 0.000 1.480 196 I CB 0.109 37.542 38.000 -0.945 0.000 1.111 196 I HN 0.084 nan 8.210 nan 0.000 0.441 197 L N 0.781 121.840 121.223 -0.274 0.000 2.492 197 L HA -0.080 4.261 4.340 0.002 0.000 0.223 197 L C 1.254 178.061 176.870 -0.105 0.000 1.132 197 L CA 0.650 55.389 54.840 -0.168 0.000 0.850 197 L CB -0.292 41.686 42.059 -0.135 0.000 0.966 197 L HN 0.356 nan 8.230 nan 0.000 0.454 198 D N -3.632 116.695 120.400 -0.122 0.000 2.469 198 D HA -0.012 4.629 4.640 0.002 0.000 0.215 198 D C 0.634 176.855 176.300 -0.132 0.000 1.154 198 D CA -0.229 53.715 54.000 -0.093 0.000 0.832 198 D CB 0.011 40.763 40.800 -0.079 0.000 1.008 198 D HN -0.080 nan 8.370 nan 0.000 0.506 199 N N -0.470 118.127 118.700 -0.172 0.000 2.909 199 N HA -0.222 4.519 4.740 0.002 0.000 0.242 199 N C 0.878 176.272 175.510 -0.194 0.000 0.975 199 N CA 1.206 54.118 53.050 -0.230 0.000 0.921 199 N CB -1.788 36.470 38.487 -0.381 0.000 1.112 199 N HN 0.384 nan 8.380 nan 0.000 0.581 200 S N -0.781 114.831 115.700 -0.146 0.000 2.555 200 S HA 0.093 4.564 4.470 0.002 0.000 0.230 200 S C 1.774 176.322 174.600 -0.086 0.000 0.978 200 S CA 0.500 58.635 58.200 -0.109 0.000 0.934 200 S CB -0.111 63.038 63.200 -0.087 0.000 0.766 200 S HN 0.485 nan 8.310 nan 0.000 0.533 201 I N 1.274 121.786 120.570 -0.096 0.000 2.567 201 I HA -0.134 4.037 4.170 0.002 0.000 0.257 201 I C 2.692 178.811 176.117 0.004 0.000 1.184 201 I CA 1.223 62.502 61.300 -0.035 0.000 1.451 201 I CB -0.351 37.611 38.000 -0.063 0.000 1.089 201 I HN 0.486 nan 8.210 nan 0.000 0.441 202 I N 0.026 120.571 120.570 -0.042 0.000 2.916 202 I HA -0.148 4.023 4.170 0.002 0.000 0.267 202 I C 2.192 178.296 176.117 -0.022 0.000 1.263 202 I CA 1.487 62.769 61.300 -0.029 0.000 1.471 202 I CB -1.115 36.841 38.000 -0.074 0.000 1.089 202 I HN 0.299 nan 8.210 nan 0.000 0.468 203 R N -0.273 120.210 120.500 -0.029 0.000 2.397 203 R HA 0.220 4.561 4.340 0.002 0.000 0.241 203 R C 0.791 177.078 176.300 -0.022 0.000 0.914 203 R CA 0.221 56.304 56.100 -0.027 0.000 1.071 203 R CB 0.393 30.671 30.300 -0.038 0.000 1.116 203 R HN 0.557 nan 8.270 nan 0.000 0.524 204 E N -0.043 120.151 120.200 -0.010 0.000 2.562 204 E HA 0.124 4.475 4.350 0.002 0.000 0.214 204 E C 1.363 177.951 176.600 -0.020 0.000 0.979 204 E CA 0.332 56.720 56.400 -0.019 0.000 1.002 204 E CB 1.417 31.104 29.700 -0.021 0.000 1.048 204 E HN 0.305 nan 8.360 nan 0.000 0.488 205 V N 0.676 120.597 119.914 0.012 0.000 2.911 205 V HA 0.295 4.416 4.120 0.002 0.000 0.237 205 V C 1.728 177.825 176.094 0.005 0.000 1.156 205 V CA 0.952 63.264 62.300 0.020 0.000 1.180 205 V CB -0.957 30.950 31.823 0.139 0.000 0.932 205 V HN 0.050 nan 8.190 nan 0.000 0.483 206 I N 0.000 120.576 120.570 0.011 0.000 2.984 206 I HA 0.000 4.171 4.170 0.002 0.000 0.288 206 I CA 0.000 61.301 61.300 0.001 0.000 1.566 206 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494