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 1kk5_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 0.000 176.364 176.300 0.106 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 G N 3.497 112.361 108.800 0.107 0.000 2.592 2 G HA2 0.042 4.003 3.960 0.001 0.000 0.684 2 G HA3 0.042 4.003 3.960 0.001 0.000 0.684 2 G C -3.271 171.747 174.900 0.198 0.000 1.291 2 G CA -0.655 44.529 45.100 0.141 0.000 0.891 2 G HN 0.586 nan 8.290 nan 0.000 0.544 3 P HA 0.400 nan 4.420 nan 0.000 0.279 3 P C -0.668 176.837 177.300 0.341 0.000 1.282 3 P CA -0.787 62.501 63.100 0.313 0.000 0.788 3 P CB 0.645 32.576 31.700 0.385 0.000 1.139 4 N N 1.289 120.154 118.700 0.274 0.000 2.437 4 N HA 0.118 4.859 4.740 0.001 0.000 0.243 4 N C -1.627 173.997 175.510 0.189 0.000 1.041 4 N CA -2.022 51.134 53.050 0.176 0.000 0.940 4 N CB 0.703 39.264 38.487 0.125 0.000 1.133 4 N HN 0.169 nan 8.380 nan 0.000 0.506 5 P HA -0.067 nan 4.420 nan 0.000 0.231 5 P C 0.941 178.100 177.300 -0.235 0.000 1.158 5 P CA 0.603 63.374 63.100 -0.548 0.000 0.763 5 P CB 0.366 31.424 31.700 -1.069 0.000 0.805 6 M N -0.848 118.712 119.600 -0.067 0.000 2.495 6 M HA 0.142 4.622 4.480 0.001 0.000 0.237 6 M C 0.532 176.854 176.300 0.036 0.000 1.131 6 M CA 0.018 55.299 55.300 -0.031 0.000 1.032 6 M CB -0.673 31.912 32.600 -0.025 0.000 1.513 6 M HN -0.145 nan 8.290 nan 0.000 0.488 7 K N -0.062 120.411 120.400 0.122 0.000 2.185 7 K HA 0.311 4.632 4.320 0.001 0.000 0.269 7 K C 1.126 177.763 176.600 0.062 0.000 0.987 7 K CA -0.242 56.105 56.287 0.101 0.000 0.865 7 K CB 1.885 34.453 32.500 0.112 0.000 1.090 7 K HN 0.031 nan 8.250 nan 0.000 0.450 8 M N 1.643 121.194 119.600 -0.081 0.000 2.080 8 M HA -0.164 4.317 4.480 0.001 0.000 0.260 8 M C -0.120 175.850 176.300 -0.551 0.000 1.068 8 M CA 1.912 57.011 55.300 -0.334 0.000 1.109 8 M CB 0.094 32.388 32.600 -0.510 0.000 1.342 8 M HN 0.547 nan 8.290 nan 0.000 0.405 9 Y N -0.549 119.743 120.300 -0.014 0.000 2.686 9 Y HA 0.238 4.789 4.550 0.001 0.000 0.331 9 Y C -1.594 174.233 175.900 -0.121 0.000 0.996 9 Y CA -2.095 55.957 58.100 -0.080 0.000 1.293 9 Y CB 0.069 38.504 38.460 -0.042 0.000 1.092 9 Y HN 0.140 nan 8.280 nan 0.000 0.524 10 P HA -0.148 nan 4.420 nan 0.000 0.216 10 P C 0.155 177.406 177.300 -0.083 0.000 1.150 10 P CA 1.369 64.354 63.100 -0.192 0.000 0.837 10 P CB 0.756 32.052 31.700 -0.672 0.000 0.786 11 I N 0.109 120.625 120.570 -0.089 0.000 2.353 11 I HA 0.272 4.443 4.170 0.001 0.000 0.293 11 I C 0.993 177.099 176.117 -0.018 0.000 0.992 11 I CA -0.928 60.341 61.300 -0.052 0.000 1.268 11 I CB 0.848 38.802 38.000 -0.077 0.000 1.387 11 I HN -0.134 nan 8.210 nan 0.000 0.478 12 E N 4.287 124.479 120.200 -0.013 0.000 2.465 12 E HA 0.325 4.676 4.350 0.001 0.000 0.260 12 E C 1.205 177.786 176.600 -0.032 0.000 0.980 12 E CA 0.171 56.564 56.400 -0.012 0.000 0.927 12 E CB 0.059 29.755 29.700 -0.007 0.000 0.934 12 E HN 1.154 nan 8.360 nan 0.000 0.459 13 G N 1.720 110.492 108.800 -0.045 0.000 2.283 13 G HA2 -0.257 3.703 3.960 0.001 0.000 0.280 13 G HA3 -0.257 3.703 3.960 0.001 0.000 0.280 13 G C 0.188 175.039 174.900 -0.082 0.000 1.029 13 G CA 0.512 45.574 45.100 -0.064 0.000 0.840 13 G HN 0.965 nan 8.290 nan 0.000 0.505 14 N N -0.546 118.094 118.700 -0.101 0.000 2.371 14 N HA 0.389 5.129 4.740 0.001 0.000 0.291 14 N C 0.635 176.030 175.510 -0.192 0.000 1.053 14 N CA -0.779 52.210 53.050 -0.102 0.000 0.870 14 N CB 1.066 39.519 38.487 -0.056 0.000 1.503 14 N HN 0.097 nan 8.380 nan 0.000 0.485 15 K N 1.209 121.470 120.400 -0.231 0.000 2.402 15 K HA 0.119 4.440 4.320 0.001 0.000 0.204 15 K C 0.871 177.471 176.600 0.000 0.000 1.056 15 K CA -0.109 55.917 56.287 -0.435 0.000 1.069 15 K CB 0.678 32.903 32.500 -0.460 0.000 0.888 15 K HN 0.364 nan 8.250 nan 0.000 0.546 16 S N 0.733 116.452 115.700 0.033 0.000 2.341 16 S HA 0.040 4.511 4.470 0.001 0.000 0.216 16 S C 0.823 175.485 174.600 0.103 0.000 1.034 16 S CA 0.230 58.468 58.200 0.064 0.000 0.964 16 S CB 0.268 63.471 63.200 0.004 0.000 0.882 16 S HN -0.029 nan 8.310 nan 0.000 0.469 17 V N 4.570 124.527 119.914 0.073 0.000 2.446 17 V HA 0.219 4.340 4.120 0.001 0.000 0.276 17 V C 0.015 176.157 176.094 0.080 0.000 1.030 17 V CA 0.172 62.506 62.300 0.057 0.000 1.033 17 V CB 0.200 31.991 31.823 -0.054 0.000 0.993 17 V HN 0.576 nan 8.190 nan 0.000 0.477 18 Q N 5.274 125.125 119.800 0.085 0.000 2.394 18 Q HA 0.533 4.874 4.340 0.001 0.000 0.273 18 Q C -1.254 174.792 176.000 0.076 0.000 1.089 18 Q CA -0.814 54.977 55.803 -0.021 0.000 0.812 18 Q CB 2.145 30.861 28.738 -0.037 0.000 1.353 18 Q HN 0.495 nan 8.270 nan 0.000 0.438 19 F N 1.881 121.828 119.950 -0.005 0.000 2.427 19 F HA 0.232 4.760 4.527 0.001 0.000 0.352 19 F C 1.445 177.223 175.800 -0.036 0.000 1.100 19 F CA -0.744 57.253 58.000 -0.005 0.000 1.191 19 F CB 1.008 39.973 39.000 -0.058 0.000 1.128 19 F HN 0.575 nan 8.300 nan 0.000 0.533 20 I N 2.831 123.507 120.570 0.177 0.000 2.202 20 I HA -0.254 3.917 4.170 0.001 0.000 0.242 20 I C 2.505 178.652 176.117 0.050 0.000 1.091 20 I CA 1.066 62.417 61.300 0.085 0.000 1.368 20 I CB -0.322 37.685 38.000 0.012 0.000 1.058 20 I HN 0.645 nan 8.210 nan 0.000 0.410 21 K N 1.156 121.547 120.400 -0.015 0.000 2.015 21 K HA -0.207 4.113 4.320 0.001 0.000 0.216 21 K C -0.549 176.031 176.600 -0.034 0.000 1.052 21 K CA 2.227 58.482 56.287 -0.053 0.000 0.937 21 K CB -1.122 31.294 32.500 -0.140 0.000 0.719 21 K HN 0.207 nan 8.250 nan 0.000 0.446 22 P HA -0.140 nan 4.420 nan 0.000 0.222 22 P C 1.326 178.618 177.300 -0.014 0.000 1.147 22 P CA 1.382 64.469 63.100 -0.022 0.000 0.790 22 P CB -0.098 31.596 31.700 -0.010 0.000 0.780 23 I N -1.150 119.419 120.570 -0.003 0.000 2.585 23 I HA -0.049 4.122 4.170 0.001 0.000 0.254 23 I C 2.058 178.177 176.117 0.003 0.000 1.129 23 I CA 0.842 62.141 61.300 -0.001 0.000 1.455 23 I CB -0.299 37.708 38.000 0.012 0.000 1.111 23 I HN -0.170 nan 8.210 nan 0.000 0.433 24 L N 0.434 121.665 121.223 0.014 0.000 2.653 24 L HA 0.102 4.443 4.340 0.001 0.000 0.231 24 L C 1.871 178.738 176.870 -0.006 0.000 1.153 24 L CA 0.205 55.048 54.840 0.005 0.000 0.933 24 L CB -0.185 41.890 42.059 0.027 0.000 1.175 24 L HN 0.220 nan 8.230 nan 0.000 0.473 25 E N 1.250 121.443 120.200 -0.012 0.000 2.216 25 E HA -0.177 4.174 4.350 0.001 0.000 0.192 25 E C 1.901 178.491 176.600 -0.017 0.000 0.988 25 E CA 0.805 57.195 56.400 -0.017 0.000 0.834 25 E CB 0.307 29.994 29.700 -0.022 0.000 0.772 25 E HN 0.475 nan 8.360 nan 0.000 0.479 26 K N 0.067 120.457 120.400 -0.017 0.000 2.097 26 K HA -0.086 4.234 4.320 0.001 0.000 0.206 26 K C 0.691 177.276 176.600 -0.024 0.000 1.049 26 K CA 0.712 56.988 56.287 -0.018 0.000 0.933 26 K CB -0.409 32.081 32.500 -0.017 0.000 0.717 26 K HN 0.055 nan 8.250 nan 0.000 0.442 27 L N 1.663 122.869 121.223 -0.027 0.000 2.473 27 L HA 0.095 4.435 4.340 0.001 0.000 0.268 27 L C 0.518 177.364 176.870 -0.040 0.000 1.215 27 L CA -0.250 54.566 54.840 -0.040 0.000 0.823 27 L CB 0.396 42.433 42.059 -0.037 0.000 1.099 27 L HN 0.267 nan 8.230 nan 0.000 0.483 28 E N 1.329 121.489 120.200 -0.068 0.000 2.202 28 E HA 0.141 4.492 4.350 0.001 0.000 0.272 28 E C -0.457 176.099 176.600 -0.073 0.000 0.951 28 E CA -0.619 55.742 56.400 -0.064 0.000 0.813 28 E CB 0.872 30.528 29.700 -0.074 0.000 1.151 28 E HN 0.580 nan 8.360 nan 0.000 0.398 29 N N 0.974 119.661 118.700 -0.022 0.000 2.754 29 N HA -0.140 4.601 4.740 0.001 0.000 0.248 29 N C -1.731 173.849 175.510 0.115 0.000 1.093 29 N CA 0.776 53.846 53.050 0.033 0.000 0.699 29 N CB -0.960 37.535 38.487 0.013 0.000 1.016 29 N HN 0.196 nan 8.380 nan 0.000 0.552 30 V N -0.035 119.916 119.914 0.062 0.000 2.808 30 V HA 0.431 4.552 4.120 0.001 0.000 0.308 30 V C -0.241 175.864 176.094 0.018 0.000 1.099 30 V CA -0.698 61.637 62.300 0.059 0.000 0.920 30 V CB 2.677 34.536 31.823 0.062 0.000 1.014 30 V HN 0.091 nan 8.190 nan 0.000 0.425 31 E N 2.424 122.627 120.200 0.006 0.000 2.265 31 E HA 0.644 4.995 4.350 0.001 0.000 0.262 31 E C -1.608 174.979 176.600 -0.021 0.000 0.889 31 E CA -0.349 56.045 56.400 -0.010 0.000 0.789 31 E CB 2.408 32.101 29.700 -0.012 0.000 1.221 31 E HN 0.470 nan 8.360 nan 0.000 0.414 32 V N 1.868 121.764 119.914 -0.031 0.000 2.555 32 V HA 0.583 4.704 4.120 0.001 0.000 0.302 32 V C 0.662 176.706 176.094 -0.082 0.000 1.038 32 V CA -0.946 61.326 62.300 -0.047 0.000 0.887 32 V CB 1.893 33.697 31.823 -0.031 0.000 0.991 32 V HN 0.732 nan 8.190 nan 0.000 0.434 33 G N 1.841 110.578 108.800 -0.105 0.000 2.467 33 G HA2 0.359 4.320 3.960 0.001 0.000 0.257 33 G HA3 0.359 4.320 3.960 0.001 0.000 0.257 33 G C 0.717 175.485 174.900 -0.221 0.000 1.227 33 G CA -0.202 44.816 45.100 -0.136 0.000 0.835 33 G HN 0.760 nan 8.290 nan 0.000 0.556 34 E N 1.519 121.568 120.200 -0.252 0.000 2.094 34 E HA -0.286 4.065 4.350 0.001 0.000 0.232 34 E C 1.558 177.711 176.600 -0.746 0.000 1.055 34 E CA 1.889 58.018 56.400 -0.453 0.000 0.923 34 E CB -0.596 28.870 29.700 -0.391 0.000 0.815 34 E HN 0.699 nan 8.360 nan 0.000 0.502 35 Y N 1.464 121.299 120.300 -0.774 0.000 2.502 35 Y HA 0.110 4.661 4.550 0.001 0.000 0.295 35 Y C 0.811 176.405 175.900 -0.511 0.000 1.193 35 Y CA -0.017 57.525 58.100 -0.930 0.000 1.295 35 Y CB 0.140 37.960 38.460 -1.066 0.000 1.059 35 Y HN -0.178 nan 8.280 nan 0.000 0.514 36 S N 1.181 116.744 115.700 -0.230 0.000 2.546 36 S HA 0.079 4.550 4.470 0.001 0.000 0.290 36 S C -0.441 174.283 174.600 0.206 0.000 1.290 36 S CA -0.293 57.902 58.200 -0.008 0.000 1.069 36 S CB -0.313 62.832 63.200 -0.092 0.000 0.846 36 S HN 0.441 nan 8.310 nan 0.000 0.495 37 Y N 1.343 121.741 120.300 0.164 0.000 2.598 37 Y HA 0.764 5.315 4.550 0.002 0.000 0.340 37 Y C -1.097 174.840 175.900 0.061 0.000 1.038 37 Y CA -1.705 56.520 58.100 0.209 0.000 1.100 37 Y CB 0.953 39.542 38.460 0.215 0.000 1.281 37 Y HN 0.546 nan 8.280 nan 0.000 0.488 38 Y N 1.823 122.024 120.300 -0.164 0.000 2.346 38 Y HA 0.371 4.922 4.550 0.001 0.000 0.332 38 Y C -1.424 174.458 175.900 -0.031 0.000 0.985 38 Y CA -1.598 56.295 58.100 -0.345 0.000 1.112 38 Y CB 1.570 39.740 38.460 -0.484 0.000 1.170 38 Y HN 0.826 nan 8.280 nan 0.000 0.447 39 D N 4.415 124.435 120.400 -0.633 0.000 2.483 39 D HA 0.105 4.746 4.640 0.001 0.000 0.220 39 D C -0.196 175.657 176.300 -0.744 0.000 1.173 39 D CA 0.422 54.181 54.000 -0.403 0.000 0.964 39 D CB 0.480 41.220 40.800 -0.100 0.000 1.046 39 D HN 0.516 nan 8.370 nan 0.000 0.517 40 S N 2.925 118.255 115.700 -0.617 0.000 2.573 40 S HA -0.136 4.335 4.470 0.001 0.000 0.297 40 S C 1.299 175.820 174.600 -0.132 0.000 1.280 40 S CA 0.156 58.178 58.200 -0.297 0.000 1.061 40 S CB 0.574 63.801 63.200 0.045 0.000 0.812 40 S HN 0.587 nan 8.310 nan 0.000 0.500 41 K N 3.529 123.921 120.400 -0.014 0.000 2.284 41 K HA 0.213 4.533 4.320 0.001 0.000 0.198 41 K C 0.793 177.418 176.600 0.041 0.000 1.048 41 K CA 0.794 57.094 56.287 0.021 0.000 0.987 41 K CB 0.165 32.703 32.500 0.064 0.000 0.800 41 K HN 0.558 nan 8.250 nan 0.000 0.486 42 N N -0.730 118.010 118.700 0.068 0.000 2.217 42 N HA 0.136 4.877 4.740 0.001 0.000 0.239 42 N C -0.306 175.244 175.510 0.068 0.000 1.330 42 N CA 0.679 53.764 53.050 0.059 0.000 0.838 42 N CB 1.698 40.220 38.487 0.060 0.000 1.287 42 N HN 0.373 nan 8.380 nan 0.000 0.498 43 G N 1.568 110.420 108.800 0.086 0.000 2.157 43 G HA2 -0.259 3.701 3.960 0.001 0.000 0.248 43 G HA3 -0.259 3.701 3.960 0.001 0.000 0.248 43 G C 0.010 174.998 174.900 0.148 0.000 0.979 43 G CA 0.430 45.590 45.100 0.101 0.000 0.650 43 G HN 0.461 nan 8.290 nan 0.000 0.529 44 E N 1.465 121.767 120.200 0.170 0.000 2.349 44 E HA 0.497 4.848 4.350 0.001 0.000 0.265 44 E C 0.416 177.167 176.600 0.253 0.000 1.064 44 E CA 0.318 56.823 56.400 0.176 0.000 0.886 44 E CB 0.677 30.464 29.700 0.146 0.000 1.036 44 E HN 0.518 nan 8.360 nan 0.000 0.413 45 T N 0.137 114.800 114.554 0.180 0.000 2.913 45 T HA 0.182 4.533 4.350 0.001 0.000 0.287 45 T C 0.704 175.472 174.700 0.114 0.000 1.008 45 T CA -0.768 61.439 62.100 0.177 0.000 1.067 45 T CB 0.443 69.369 68.868 0.097 0.000 0.996 45 T HN 0.438 nan 8.240 nan 0.000 0.513 46 F N 2.103 121.967 119.950 -0.142 0.000 2.307 46 F HA -0.113 4.415 4.527 0.001 0.000 0.301 46 F C 2.069 177.704 175.800 -0.276 0.000 1.076 46 F CA 1.408 59.140 58.000 -0.447 0.000 1.383 46 F CB -0.501 38.185 39.000 -0.524 0.000 1.055 46 F HN 0.783 nan 8.300 nan 0.000 0.526 47 D N -0.473 119.804 120.400 -0.205 0.000 2.263 47 D HA -0.203 4.438 4.640 0.001 0.000 0.208 47 D C 1.493 177.624 176.300 -0.282 0.000 0.971 47 D CA 0.824 54.672 54.000 -0.253 0.000 0.867 47 D CB -0.519 40.213 40.800 -0.113 0.000 0.929 47 D HN 0.279 nan 8.370 nan 0.000 0.492 48 K N 0.025 120.289 120.400 -0.227 0.000 2.439 48 K HA -0.007 4.313 4.320 0.001 0.000 0.197 48 K C 1.728 178.170 176.600 -0.263 0.000 1.041 48 K CA 0.407 56.583 56.287 -0.186 0.000 0.970 48 K CB 0.139 32.585 32.500 -0.090 0.000 0.773 48 K HN 0.282 nan 8.250 nan 0.000 0.479 49 Q N 0.097 119.633 119.800 -0.440 0.000 2.360 49 Q HA 0.177 4.518 4.340 0.001 0.000 0.202 49 Q C 0.533 176.230 176.000 -0.505 0.000 0.915 49 Q CA 0.226 55.748 55.803 -0.469 0.000 0.943 49 Q CB 0.359 28.742 28.738 -0.591 0.000 1.064 49 Q HN 0.297 nan 8.270 nan 0.000 0.511 50 I N 2.082 122.345 120.570 -0.511 0.000 2.306 50 I HA 0.204 4.375 4.170 0.001 0.000 0.288 50 I C -0.300 175.617 176.117 -0.333 0.000 1.036 50 I CA -0.340 60.717 61.300 -0.406 0.000 1.221 50 I CB 0.604 38.384 38.000 -0.365 0.000 1.385 50 I HN -0.162 nan 8.210 nan 0.000 0.472 51 L N 6.318 127.319 121.223 -0.370 0.000 2.344 51 L HA 0.442 4.783 4.340 0.001 0.000 0.272 51 L C -0.271 176.316 176.870 -0.471 0.000 1.035 51 L CA -0.937 53.574 54.840 -0.549 0.000 0.807 51 L CB 0.391 41.941 42.059 -0.848 0.000 1.237 51 L HN 0.529 nan 8.230 nan 0.000 0.442 52 Y N -0.035 120.125 120.300 -0.234 0.000 3.108 52 Y HA -0.299 4.252 4.550 0.001 0.000 0.208 52 Y C 0.346 175.825 175.900 -0.702 0.000 1.245 52 Y CA 0.219 58.020 58.100 -0.497 0.000 1.171 52 Y CB -1.929 36.365 38.460 -0.276 0.000 1.331 52 Y HN 0.576 nan 8.280 nan 0.000 0.534 53 H N 0.761 119.463 119.070 -0.614 0.000 2.661 53 H HA 0.392 4.949 4.556 0.002 0.000 0.290 53 H C -0.688 174.414 175.328 -0.376 0.000 1.082 53 H CA -0.756 55.033 56.048 -0.432 0.000 1.234 53 H CB 0.341 29.962 29.762 -0.235 0.000 1.387 53 H HN 0.317 nan 8.280 nan 0.000 0.476 54 Y N 5.185 125.539 120.300 0.091 0.000 2.341 54 Y HA 0.197 4.748 4.550 0.002 0.000 0.337 54 Y C -1.615 174.241 175.900 -0.073 0.000 1.014 54 Y CA -2.591 55.495 58.100 -0.024 0.000 1.111 54 Y CB 1.376 39.843 38.460 0.013 0.000 1.194 54 Y HN 0.628 nan 8.280 nan 0.000 0.462 55 P HA -0.219 nan 4.420 nan 0.000 0.216 55 P C 1.576 178.889 177.300 0.021 0.000 1.150 55 P CA 1.345 64.422 63.100 -0.038 0.000 0.837 55 P CB 0.360 32.031 31.700 -0.049 0.000 0.786 56 I N -1.048 119.554 120.570 0.054 0.000 2.361 56 I HA -0.189 3.982 4.170 0.001 0.000 0.251 56 I C 1.649 177.800 176.117 0.057 0.000 1.133 56 I CA 1.240 62.565 61.300 0.043 0.000 1.413 56 I CB -0.143 37.875 38.000 0.030 0.000 1.073 56 I HN -0.136 nan 8.210 nan 0.000 0.424 57 L N 0.456 121.736 121.223 0.095 0.000 2.465 57 L HA -0.074 4.267 4.340 0.001 0.000 0.224 57 L C 1.069 177.978 176.870 0.065 0.000 1.145 57 L CA 0.618 55.510 54.840 0.086 0.000 0.834 57 L CB -0.711 41.418 42.059 0.117 0.000 0.944 57 L HN 0.427 nan 8.230 nan 0.000 0.451 58 N N 0.405 119.142 118.700 0.062 0.000 2.741 58 N HA -0.176 4.564 4.740 0.001 0.000 0.251 58 N C -0.463 175.085 175.510 0.063 0.000 1.112 58 N CA 1.026 54.106 53.050 0.050 0.000 0.750 58 N CB -0.937 37.569 38.487 0.032 0.000 1.119 58 N HN 0.585 nan 8.380 nan 0.000 0.561 59 D N -0.350 120.106 120.400 0.094 0.000 2.210 59 D HA 0.389 5.030 4.640 0.001 0.000 0.249 59 D C 0.030 176.404 176.300 0.124 0.000 1.078 59 D CA 0.020 54.063 54.000 0.072 0.000 0.875 59 D CB 1.037 41.855 40.800 0.030 0.000 1.175 59 D HN 0.235 nan 8.370 nan 0.000 0.440 60 K N 0.579 121.008 120.400 0.049 0.000 2.221 60 K HA 0.578 4.899 4.320 0.001 0.000 0.243 60 K C -0.935 175.638 176.600 -0.045 0.000 0.968 60 K CA -1.227 55.088 56.287 0.047 0.000 0.846 60 K CB 1.926 34.448 32.500 0.037 0.000 1.141 60 K HN 0.297 nan 8.250 nan 0.000 0.434 61 L N 1.792 122.992 121.223 -0.039 0.000 2.333 61 L HA 0.407 4.748 4.340 0.001 0.000 0.280 61 L C -1.541 175.310 176.870 -0.033 0.000 1.004 61 L CA -0.104 54.688 54.840 -0.080 0.000 0.820 61 L CB 1.051 43.030 42.059 -0.133 0.000 1.247 61 L HN 0.474 nan 8.230 nan 0.000 0.416 62 K N 6.504 126.879 120.400 -0.041 0.000 2.443 62 K HA 0.640 4.961 4.320 0.001 0.000 0.252 62 K C -1.452 175.120 176.600 -0.048 0.000 0.933 62 K CA -0.555 55.710 56.287 -0.036 0.000 0.792 62 K CB 2.504 34.983 32.500 -0.034 0.000 1.185 62 K HN 0.489 nan 8.250 nan 0.000 0.425 63 I N 1.823 122.363 120.570 -0.049 0.000 2.478 63 I HA 0.237 4.408 4.170 0.001 0.000 0.287 63 I C 0.704 176.763 176.117 -0.096 0.000 1.042 63 I CA -0.529 60.731 61.300 -0.067 0.000 1.067 63 I CB 2.033 40.009 38.000 -0.040 0.000 1.233 63 I HN 0.779 nan 8.210 nan 0.000 0.431 64 G N 5.329 114.046 108.800 -0.138 0.000 2.466 64 G HA2 0.236 4.197 3.960 0.001 0.000 0.279 64 G HA3 0.236 4.197 3.960 0.001 0.000 0.279 64 G C -0.268 174.532 174.900 -0.167 0.000 1.410 64 G CA -0.454 44.539 45.100 -0.178 0.000 1.065 64 G HN 0.549 nan 8.290 nan 0.000 0.547 65 K N -1.410 118.886 120.400 -0.175 0.000 2.098 65 K HA 0.470 4.791 4.320 0.001 0.000 0.258 65 K C -0.805 175.785 176.600 -0.017 0.000 0.973 65 K CA -0.618 55.585 56.287 -0.140 0.000 0.898 65 K CB 1.138 33.628 32.500 -0.017 0.000 1.057 65 K HN 0.310 nan 8.250 nan 0.000 0.447 66 F N -0.779 119.182 119.950 0.018 0.000 3.040 66 F HA -0.256 4.271 4.527 0.001 0.000 0.298 66 F C -0.351 175.477 175.800 0.046 0.000 0.948 66 F CA -0.230 57.825 58.000 0.091 0.000 1.022 66 F CB -1.841 37.224 39.000 0.109 0.000 1.023 66 F HN 0.409 nan 8.300 nan 0.000 0.742 67 C N 0.754 120.112 119.300 0.098 0.000 2.376 67 C HA 0.687 5.148 4.460 0.001 0.000 0.335 67 C C 0.656 175.644 174.990 -0.003 0.000 1.229 67 C CA -0.579 58.458 59.018 0.033 0.000 1.867 67 C CB 1.547 29.248 27.740 -0.064 0.000 2.319 67 C HN 0.461 nan 8.230 nan 0.000 0.515 68 S N 3.112 118.809 115.700 -0.005 0.000 2.461 68 S HA 0.506 4.976 4.470 0.001 0.000 0.322 68 S C -0.503 173.986 174.600 -0.185 0.000 1.063 68 S CA -0.212 57.827 58.200 -0.268 0.000 1.120 68 S CB 0.168 63.395 63.200 0.045 0.000 0.968 68 S HN 0.545 nan 8.310 nan 0.000 0.467 69 I N 3.062 123.361 120.570 -0.452 0.000 2.312 69 I HA 0.349 4.520 4.170 0.001 0.000 0.290 69 I C 1.167 177.210 176.117 -0.124 0.000 1.008 69 I CA -0.543 60.642 61.300 -0.191 0.000 1.226 69 I CB 1.007 38.859 38.000 -0.247 0.000 1.371 69 I HN 0.672 nan 8.210 nan 0.000 0.468 70 G N 7.597 116.409 108.800 0.020 0.000 2.664 70 G HA2 0.231 4.192 3.960 0.001 0.000 0.242 70 G HA3 0.231 4.192 3.960 0.001 0.000 0.242 70 G C -2.531 172.384 174.900 0.024 0.000 1.225 70 G CA -0.759 44.361 45.100 0.034 0.000 0.849 70 G HN 0.352 nan 8.290 nan 0.000 0.581 71 P HA 0.213 nan 4.420 nan 0.000 0.276 71 P C 0.805 178.183 177.300 0.129 0.000 1.230 71 P CA 1.000 64.097 63.100 -0.006 0.000 0.776 71 P CB 1.232 32.901 31.700 -0.051 0.000 0.888 72 G N 1.512 110.457 108.800 0.242 0.000 2.199 72 G HA2 -0.232 3.729 3.960 0.001 0.000 0.254 72 G HA3 -0.232 3.729 3.960 0.001 0.000 0.254 72 G C 0.093 175.091 174.900 0.163 0.000 0.982 72 G CA -0.040 45.164 45.100 0.173 0.000 0.632 72 G HN 0.536 nan 8.290 nan 0.000 0.529 73 V N 1.673 121.724 119.914 0.228 0.000 2.694 73 V HA 0.416 4.537 4.120 0.001 0.000 0.306 73 V C 0.899 177.078 176.094 0.141 0.000 1.054 73 V CA 1.371 63.774 62.300 0.172 0.000 1.161 73 V CB 1.243 33.190 31.823 0.206 0.000 0.916 73 V HN 0.372 nan 8.190 nan 0.000 0.490 74 T N 6.328 120.909 114.554 0.046 0.000 2.876 74 T HA 0.639 4.990 4.350 0.001 0.000 0.289 74 T C -0.442 174.219 174.700 -0.064 0.000 1.014 74 T CA -0.295 61.782 62.100 -0.039 0.000 0.986 74 T CB 1.254 70.093 68.868 -0.049 0.000 1.021 74 T HN 0.403 nan 8.240 nan 0.000 0.458 75 I N 3.766 124.251 120.570 -0.142 0.000 2.382 75 I HA 0.443 4.614 4.170 0.001 0.000 0.286 75 I C -0.545 175.470 176.117 -0.171 0.000 1.002 75 I CA -0.696 60.519 61.300 -0.142 0.000 1.135 75 I CB 1.337 39.235 38.000 -0.170 0.000 1.288 75 I HN 0.454 nan 8.210 nan 0.000 0.448 76 I N 6.652 127.155 120.570 -0.112 0.000 2.312 76 I HA 0.326 4.497 4.170 0.001 0.000 0.290 76 I C 0.101 176.172 176.117 -0.077 0.000 1.008 76 I CA -0.488 60.771 61.300 -0.068 0.000 1.226 76 I CB 1.011 39.027 38.000 0.026 0.000 1.371 76 I HN 0.412 nan 8.210 nan 0.000 0.468 77 M N 4.085 123.623 119.600 -0.104 0.000 2.363 77 M HA 0.277 4.758 4.480 0.001 0.000 0.280 77 M C 1.379 177.651 176.300 -0.047 0.000 1.182 77 M CA -0.409 54.804 55.300 -0.145 0.000 0.974 77 M CB 0.245 32.666 32.600 -0.297 0.000 1.452 77 M HN 0.426 nan 8.290 nan 0.000 0.507 78 N N 0.677 119.347 118.700 -0.050 0.000 2.443 78 N HA -0.094 4.647 4.740 0.001 0.000 0.184 78 N C 1.332 176.841 175.510 -0.002 0.000 1.037 78 N CA 1.101 54.143 53.050 -0.014 0.000 0.896 78 N CB -0.191 38.297 38.487 0.001 0.000 0.959 78 N HN 0.879 nan 8.380 nan 0.000 0.442 79 G N 0.565 109.342 108.800 -0.039 0.000 2.564 79 G HA2 -0.124 3.837 3.960 0.001 0.000 0.217 79 G HA3 -0.124 3.837 3.960 0.001 0.000 0.217 79 G C 1.197 176.112 174.900 0.024 0.000 1.120 79 G CA 0.872 45.970 45.100 -0.003 0.000 0.752 79 G HN 0.404 nan 8.290 nan 0.000 0.558 80 A N -0.259 122.474 122.820 -0.146 0.000 2.431 80 A HA 0.322 4.643 4.320 0.001 0.000 0.239 80 A C 0.610 178.150 177.584 -0.073 0.000 1.230 80 A CA -0.480 51.360 52.037 -0.328 0.000 0.928 80 A CB 0.185 18.679 19.000 -0.843 0.000 1.006 80 A HN 0.207 nan 8.150 nan 0.000 0.520 81 N N 1.742 120.434 118.700 -0.014 0.000 2.468 81 N HA 0.098 4.839 4.740 0.001 0.000 0.265 81 N C -0.442 175.123 175.510 0.093 0.000 1.199 81 N CA 0.488 53.561 53.050 0.039 0.000 0.928 81 N CB 0.093 38.592 38.487 0.019 0.000 1.059 81 N HN 0.463 nan 8.380 nan 0.000 0.467 82 H N 0.892 119.925 119.070 -0.062 0.000 2.488 82 H HA 0.178 4.734 4.556 0.002 0.000 0.347 82 H C 0.486 175.798 175.328 -0.026 0.000 1.174 82 H CA -0.637 55.380 56.048 -0.052 0.000 1.307 82 H CB 1.762 31.490 29.762 -0.056 0.000 1.517 82 H HN 0.272 nan 8.280 nan 0.000 0.554 83 R N 2.687 123.223 120.500 0.061 0.000 2.489 83 R HA 0.024 4.365 4.340 0.001 0.000 0.287 83 R C 0.474 176.821 176.300 0.078 0.000 1.053 83 R CA 0.074 56.203 56.100 0.047 0.000 1.036 83 R CB 0.302 30.618 30.300 0.026 0.000 0.966 83 R HN 0.701 nan 8.270 nan 0.000 0.432 84 M N 2.986 122.619 119.600 0.056 0.000 2.875 84 M HA 0.187 4.668 4.480 0.001 0.000 0.403 84 M C -0.572 175.749 176.300 0.035 0.000 1.304 84 M CA -0.457 54.873 55.300 0.051 0.000 0.854 84 M CB 0.863 33.487 32.600 0.041 0.000 1.415 84 M HN 0.448 nan 8.290 nan 0.000 0.505 85 D N 0.399 120.817 120.400 0.031 0.000 2.349 85 D HA 0.235 4.876 4.640 0.001 0.000 0.215 85 D C 0.941 177.253 176.300 0.021 0.000 1.016 85 D CA 0.818 54.831 54.000 0.020 0.000 0.870 85 D CB 0.611 41.420 40.800 0.014 0.000 0.917 85 D HN 0.531 nan 8.370 nan 0.000 0.524 86 G N 0.388 109.208 108.800 0.033 0.000 3.495 86 G HA2 0.234 4.195 3.960 0.001 0.000 0.178 86 G HA3 0.234 4.195 3.960 0.001 0.000 0.178 86 G C -0.939 173.996 174.900 0.059 0.000 1.262 86 G CA -0.027 45.093 45.100 0.034 0.000 1.096 86 G HN 0.193 nan 8.290 nan 0.000 0.727 87 S N 0.409 116.164 115.700 0.092 0.000 2.545 87 S HA 0.388 4.859 4.470 0.001 0.000 0.275 87 S C 1.455 176.157 174.600 0.170 0.000 1.299 87 S CA 0.749 59.034 58.200 0.142 0.000 1.048 87 S CB 1.032 64.367 63.200 0.225 0.000 0.938 87 S HN 1.030 nan 8.310 nan 0.000 0.496 88 T N 2.631 117.278 114.554 0.155 0.000 3.194 88 T HA 0.104 4.454 4.350 0.001 0.000 0.251 88 T C 0.302 175.152 174.700 0.250 0.000 1.132 88 T CA -0.096 62.116 62.100 0.187 0.000 1.028 88 T CB -0.563 68.373 68.868 0.113 0.000 0.976 88 T HN 0.632 nan 8.240 nan 0.000 0.535 89 Y N 4.279 124.601 120.300 0.037 0.000 2.465 89 Y HA 0.323 4.874 4.550 0.001 0.000 0.331 89 Y C -2.137 173.663 175.900 -0.167 0.000 1.102 89 Y CA -2.728 55.275 58.100 -0.162 0.000 1.358 89 Y CB 1.116 39.235 38.460 -0.568 0.000 1.213 89 Y HN 0.066 nan 8.280 nan 0.000 0.525 90 P HA 0.067 nan 4.420 nan 0.000 0.214 90 P C 0.249 177.379 177.300 -0.283 0.000 1.826 90 P CA 0.147 63.006 63.100 -0.401 0.000 0.977 90 P CB -0.590 30.800 31.700 -0.517 0.000 1.930 91 F N 2.181 122.096 119.950 -0.059 0.000 2.043 91 F HA -0.324 4.204 4.527 0.001 0.000 0.297 91 F C 2.542 178.534 175.800 0.320 0.000 1.118 91 F CA 2.193 60.259 58.000 0.110 0.000 1.202 91 F CB -1.541 37.230 39.000 -0.381 0.000 0.965 91 F HN 0.228 nan 8.300 nan 0.000 0.482 92 N N 1.343 120.251 118.700 0.347 0.000 2.182 92 N HA -0.264 4.476 4.740 0.001 0.000 0.192 92 N C 1.815 177.382 175.510 0.095 0.000 1.007 92 N CA 1.768 54.965 53.050 0.246 0.000 0.873 92 N CB -1.026 37.531 38.487 0.116 0.000 0.998 92 N HN 0.349 nan 8.380 nan 0.000 0.436 93 L N 0.309 121.437 121.223 -0.159 0.000 2.129 93 L HA -0.073 4.267 4.340 0.001 0.000 0.212 93 L C 1.466 178.056 176.870 -0.466 0.000 1.087 93 L CA 1.531 56.090 54.840 -0.468 0.000 0.757 93 L CB -0.606 40.914 42.059 -0.898 0.000 0.896 93 L HN 0.113 nan 8.230 nan 0.000 0.434 94 F N -0.877 119.200 119.950 0.212 0.000 2.765 94 F HA 0.396 4.924 4.527 0.001 0.000 0.302 94 F C 1.887 177.763 175.800 0.127 0.000 1.111 94 F CA 0.206 58.319 58.000 0.187 0.000 1.359 94 F CB -0.957 38.208 39.000 0.276 0.000 1.097 94 F HN 0.187 nan 8.300 nan 0.000 0.577 95 G N 1.272 110.244 108.800 0.287 0.000 2.627 95 G HA2 -0.441 3.520 3.960 0.001 0.000 0.312 95 G HA3 -0.441 3.520 3.960 0.001 0.000 0.312 95 G C 0.723 175.695 174.900 0.118 0.000 1.299 95 G CA 0.545 45.758 45.100 0.188 0.000 0.989 95 G HN 0.480 nan 8.290 nan 0.000 0.547 96 N N 0.413 119.129 118.700 0.026 0.000 2.708 96 N HA -0.236 4.505 4.740 0.001 0.000 0.251 96 N C 1.390 176.855 175.510 -0.075 0.000 1.123 96 N CA 2.160 55.172 53.050 -0.063 0.000 0.739 96 N CB -1.142 37.247 38.487 -0.164 0.000 1.113 96 N HN 2.361 nan 8.380 nan 0.000 0.561 97 G N -1.805 107.019 108.800 0.041 0.000 2.284 97 G HA2 -0.217 3.743 3.960 0.001 0.000 0.201 97 G HA3 -0.217 3.743 3.960 0.001 0.000 0.201 97 G C 0.154 175.240 174.900 0.309 0.000 0.998 97 G CA 0.181 45.344 45.100 0.105 0.000 0.651 97 G HN 0.291 nan 8.290 nan 0.000 0.489 98 W N 2.119 123.517 121.300 0.164 0.000 3.256 98 W HA 0.439 5.101 4.660 0.002 0.000 0.269 98 W C 1.698 178.327 176.519 0.183 0.000 1.310 98 W CA 0.695 58.203 57.345 0.272 0.000 1.673 98 W CB -0.053 29.643 29.460 0.394 0.000 1.115 98 W HN 0.540 nan 8.180 nan 0.000 0.686 99 E N 0.565 120.922 120.200 0.261 0.000 2.150 99 E HA -0.187 4.164 4.350 0.001 0.000 0.193 99 E C 1.787 178.400 176.600 0.021 0.000 0.985 99 E CA 1.297 57.771 56.400 0.122 0.000 0.814 99 E CB -0.401 29.340 29.700 0.067 0.000 0.752 99 E HN 0.215 nan 8.360 nan 0.000 0.466 100 K N 0.471 120.823 120.400 -0.080 0.000 2.218 100 K HA -0.134 4.187 4.320 0.001 0.000 0.205 100 K C 0.920 177.332 176.600 -0.313 0.000 1.046 100 K CA 1.181 57.326 56.287 -0.238 0.000 0.933 100 K CB -0.283 32.002 32.500 -0.359 0.000 0.728 100 K HN 0.338 nan 8.250 nan 0.000 0.454 101 H N 0.397 119.486 119.070 0.032 0.000 2.645 101 H HA 0.156 4.713 4.556 0.001 0.000 0.300 101 H C 0.067 175.394 175.328 -0.000 0.000 1.065 101 H CA -0.170 55.871 56.048 -0.011 0.000 1.173 101 H CB -0.631 29.090 29.762 -0.067 0.000 1.383 101 H HN 0.144 nan 8.280 nan 0.000 0.566 102 M N 3.249 122.876 119.600 0.046 0.000 2.248 102 M HA 0.095 4.576 4.480 0.001 0.000 0.345 102 M C -2.052 174.258 176.300 0.017 0.000 1.243 102 M CA -1.079 54.233 55.300 0.021 0.000 1.090 102 M CB 0.670 33.265 32.600 -0.007 0.000 1.683 102 M HN 0.008 nan 8.290 nan 0.000 0.450 103 P HA 0.269 nan 4.420 nan 0.000 0.288 103 P C -1.494 175.805 177.300 -0.002 0.000 1.267 103 P CA -0.514 62.589 63.100 0.006 0.000 0.815 103 P CB 0.683 32.383 31.700 0.001 0.000 0.989 104 K N 1.521 121.921 120.400 0.001 0.000 2.286 104 K HA 0.109 4.430 4.320 0.001 0.000 0.256 104 K C 1.503 178.103 176.600 -0.000 0.000 0.999 104 K CA -0.571 55.715 56.287 -0.001 0.000 0.908 104 K CB 0.289 32.789 32.500 0.000 0.000 0.981 104 K HN 0.364 nan 8.250 nan 0.000 0.500 105 L N 1.441 122.664 121.223 0.001 0.000 1.970 105 L HA -0.245 4.095 4.340 0.001 0.000 0.212 105 L C 1.930 178.805 176.870 0.007 0.000 1.071 105 L CA 1.864 56.707 54.840 0.005 0.000 0.751 105 L CB -0.698 41.365 42.059 0.006 0.000 0.889 105 L HN 0.835 nan 8.230 nan 0.000 0.432 106 D N -1.158 119.246 120.400 0.006 0.000 2.384 106 D HA -0.229 4.412 4.640 0.001 0.000 0.222 106 D C 1.833 178.137 176.300 0.007 0.000 0.976 106 D CA 0.889 54.893 54.000 0.007 0.000 0.915 106 D CB -0.254 40.549 40.800 0.005 0.000 0.896 106 D HN 0.406 nan 8.370 nan 0.000 0.523 107 Q N -0.534 119.269 119.800 0.006 0.000 2.269 107 Q HA 0.183 4.524 4.340 0.001 0.000 0.201 107 Q C 0.445 176.451 176.000 0.009 0.000 0.946 107 Q CA 0.119 55.926 55.803 0.008 0.000 0.877 107 Q CB 0.334 29.076 28.738 0.007 0.000 0.963 107 Q HN 0.347 nan 8.270 nan 0.000 0.472 108 L N 3.079 124.307 121.223 0.009 0.000 2.319 108 L HA 0.253 4.594 4.340 0.001 0.000 0.280 108 L C -2.129 174.750 176.870 0.014 0.000 1.099 108 L CA -2.040 52.807 54.840 0.011 0.000 0.828 108 L CB 0.301 42.366 42.059 0.011 0.000 1.150 108 L HN -0.055 nan 8.230 nan 0.000 0.442 109 P HA 0.276 nan 4.420 nan 0.000 0.276 109 P C -0.708 176.600 177.300 0.012 0.000 1.235 109 P CA 0.092 63.199 63.100 0.013 0.000 0.772 109 P CB 0.819 32.527 31.700 0.013 0.000 0.871 110 I N 2.155 122.731 120.570 0.009 0.000 2.468 110 I HA 0.279 4.450 4.170 0.001 0.000 0.285 110 I C 1.380 177.498 176.117 0.001 0.000 1.039 110 I CA -0.593 60.712 61.300 0.008 0.000 1.074 110 I CB 1.920 39.928 38.000 0.013 0.000 1.228 110 I HN 0.231 nan 8.210 nan 0.000 0.436 111 K N 4.659 125.056 120.400 -0.005 0.000 2.366 111 K HA 0.521 4.842 4.320 0.001 0.000 0.198 111 K C 0.913 177.506 176.600 -0.011 0.000 1.044 111 K CA 0.895 57.177 56.287 -0.009 0.000 0.973 111 K CB -0.281 32.210 32.500 -0.014 0.000 0.767 111 K HN 1.097 nan 8.250 nan 0.000 0.475 112 G N -0.413 108.380 108.800 -0.012 0.000 2.318 112 G HA2 -0.015 3.946 3.960 0.001 0.000 0.367 112 G HA3 -0.015 3.946 3.960 0.001 0.000 0.367 112 G C -1.923 172.962 174.900 -0.024 0.000 1.260 112 G CA -0.248 44.844 45.100 -0.013 0.000 1.055 112 G HN 0.248 nan 8.290 nan 0.000 0.484 113 D N 0.557 120.943 120.400 -0.024 0.000 2.264 113 D HA 0.540 5.181 4.640 0.001 0.000 0.249 113 D C 0.119 176.389 176.300 -0.049 0.000 1.070 113 D CA 0.402 54.380 54.000 -0.036 0.000 0.912 113 D CB 1.324 42.110 40.800 -0.024 0.000 1.193 113 D HN 0.351 nan 8.370 nan 0.000 0.427 114 T N 1.810 116.321 114.554 -0.071 0.000 2.749 114 T HA 0.490 4.841 4.350 0.001 0.000 0.287 114 T C 0.335 174.995 174.700 -0.066 0.000 0.970 114 T CA -0.377 61.678 62.100 -0.075 0.000 0.980 114 T CB 0.395 69.200 68.868 -0.104 0.000 0.924 114 T HN 0.164 nan 8.240 nan 0.000 0.456 115 I N 4.462 124.998 120.570 -0.057 0.000 2.439 115 I HA 0.429 4.600 4.170 0.001 0.000 0.283 115 I C -0.543 175.534 176.117 -0.066 0.000 1.023 115 I CA -0.645 60.621 61.300 -0.056 0.000 1.100 115 I CB 1.494 39.466 38.000 -0.046 0.000 1.238 115 I HN 0.469 nan 8.210 nan 0.000 0.445 116 I N 5.295 125.820 120.570 -0.074 0.000 2.359 116 I HA 0.423 4.594 4.170 0.001 0.000 0.294 116 I C 1.068 177.110 176.117 -0.124 0.000 0.987 116 I CA -0.240 61.005 61.300 -0.091 0.000 1.225 116 I CB 1.637 39.592 38.000 -0.076 0.000 1.366 116 I HN 0.602 nan 8.210 nan 0.000 0.466 117 G N 5.663 114.366 108.800 -0.162 0.000 2.485 117 G HA2 0.185 4.146 3.960 0.001 0.000 0.260 117 G HA3 0.185 4.146 3.960 0.001 0.000 0.260 117 G C -0.119 174.575 174.900 -0.344 0.000 1.459 117 G CA -0.614 44.344 45.100 -0.237 0.000 1.060 117 G HN 0.654 nan 8.290 nan 0.000 0.546 118 N N 0.000 118.346 118.700 -0.590 0.000 2.492 118 N HA 0.222 4.963 4.740 0.001 0.000 0.289 118 N C -0.560 174.477 175.510 -0.788 0.000 1.133 118 N CA -0.268 52.271 53.050 -0.851 0.000 0.961 118 N CB 1.600 39.024 38.487 -1.772 0.000 1.186 118 N HN 0.516 nan 8.380 nan 0.000 0.493 119 D N -0.075 120.045 120.400 -0.466 0.000 2.811 119 D HA -0.159 4.482 4.640 0.001 0.000 0.231 119 D C -1.110 175.125 176.300 -0.108 0.000 1.157 119 D CA 0.532 54.434 54.000 -0.163 0.000 0.716 119 D CB -0.804 39.924 40.800 -0.119 0.000 1.077 119 D HN 0.159 nan 8.370 nan 0.000 0.428 120 V N 0.816 120.660 119.914 -0.118 0.000 2.509 120 V HA 0.423 4.544 4.120 0.001 0.000 0.284 120 V C 0.253 176.410 176.094 0.105 0.000 1.047 120 V CA -0.520 61.746 62.300 -0.057 0.000 0.952 120 V CB 1.325 33.080 31.823 -0.113 0.000 0.988 120 V HN 0.321 nan 8.190 nan 0.000 0.469 121 W N 7.236 128.492 121.300 -0.074 0.000 2.471 121 W HA 0.725 5.386 4.660 0.003 0.000 0.318 121 W C -1.087 175.399 176.519 -0.055 0.000 1.034 121 W CA -1.718 55.600 57.345 -0.045 0.000 1.224 121 W CB 0.924 30.384 29.460 0.000 0.000 1.335 121 W HN 0.385 nan 8.180 nan 0.000 0.452 122 I N 6.350 126.898 120.570 -0.037 0.000 2.433 122 I HA 0.499 4.670 4.170 0.001 0.000 0.292 122 I C 1.136 177.096 176.117 -0.261 0.000 1.001 122 I CA -0.893 60.274 61.300 -0.221 0.000 1.119 122 I CB 1.480 39.432 38.000 -0.081 0.000 1.289 122 I HN 0.590 nan 8.210 nan 0.000 0.438 123 G N 4.338 112.912 108.800 -0.377 0.000 2.651 123 G HA2 0.209 4.170 3.960 0.001 0.000 0.260 123 G HA3 0.209 4.170 3.960 0.001 0.000 0.260 123 G C -0.266 174.595 174.900 -0.064 0.000 1.216 123 G CA -0.631 44.328 45.100 -0.237 0.000 0.913 123 G HN 0.748 nan 8.290 nan 0.000 0.535 124 K N -0.404 119.991 120.400 -0.007 0.000 2.380 124 K HA 0.072 4.393 4.320 0.001 0.000 0.267 124 K C -0.411 176.196 176.600 0.012 0.000 0.990 124 K CA 0.313 56.615 56.287 0.024 0.000 0.946 124 K CB 0.447 32.967 32.500 0.034 0.000 0.937 124 K HN 0.427 nan 8.250 nan 0.000 0.491 125 D N -0.191 120.232 120.400 0.038 0.000 2.737 125 D HA -0.145 4.496 4.640 0.001 0.000 0.233 125 D C -0.536 175.769 176.300 0.008 0.000 1.155 125 D CA 0.747 54.765 54.000 0.030 0.000 0.667 125 D CB -1.308 39.504 40.800 0.020 0.000 1.060 125 D HN 0.311 nan 8.370 nan 0.000 0.427 126 V N 0.373 120.289 119.914 0.003 0.000 2.607 126 V HA 0.329 4.450 4.120 0.001 0.000 0.289 126 V C 0.857 176.946 176.094 -0.008 0.000 1.053 126 V CA -0.598 61.689 62.300 -0.021 0.000 0.996 126 V CB 2.172 33.967 31.823 -0.047 0.000 0.995 126 V HN -0.048 nan 8.190 nan 0.000 0.476 127 V N 5.991 125.893 119.914 -0.020 0.000 2.448 127 V HA 0.499 4.620 4.120 0.001 0.000 0.295 127 V C -0.252 175.825 176.094 -0.028 0.000 1.025 127 V CA -0.401 61.887 62.300 -0.019 0.000 0.859 127 V CB 1.634 33.448 31.823 -0.016 0.000 0.988 127 V HN 0.646 nan 8.190 nan 0.000 0.431 128 I N 5.602 126.153 120.570 -0.032 0.000 2.355 128 I HA 0.412 4.582 4.170 0.001 0.000 0.288 128 I C 0.031 176.123 176.117 -0.042 0.000 0.999 128 I CA -0.441 60.835 61.300 -0.040 0.000 1.163 128 I CB 1.503 39.477 38.000 -0.043 0.000 1.316 128 I HN 0.397 nan 8.210 nan 0.000 0.454 129 M N 6.476 126.054 119.600 -0.036 0.000 2.163 129 M HA 0.399 4.879 4.480 0.001 0.000 0.305 129 M C -2.213 174.063 176.300 -0.041 0.000 1.166 129 M CA -2.484 52.798 55.300 -0.031 0.000 1.132 129 M CB -0.766 31.819 32.600 -0.025 0.000 1.413 129 M HN 0.130 nan 8.290 nan 0.000 0.478 130 P HA 0.047 nan 4.420 nan 0.000 0.270 130 P C 0.470 177.744 177.300 -0.043 0.000 1.221 130 P CA 0.540 63.612 63.100 -0.047 0.000 0.788 130 P CB 0.124 31.805 31.700 -0.033 0.000 0.904 131 G N -0.046 108.725 108.800 -0.048 0.000 2.441 131 G HA2 -0.191 3.770 3.960 0.001 0.000 0.298 131 G HA3 -0.191 3.770 3.960 0.001 0.000 0.298 131 G C 0.006 174.884 174.900 -0.037 0.000 0.949 131 G CA 0.028 45.104 45.100 -0.039 0.000 1.072 131 G HN 0.449 nan 8.290 nan 0.000 0.512 132 V N -0.332 119.556 119.914 -0.044 0.000 2.630 132 V HA 0.679 4.800 4.120 0.001 0.000 0.305 132 V C 0.388 176.456 176.094 -0.045 0.000 1.046 132 V CA -0.748 61.528 62.300 -0.041 0.000 0.934 132 V CB 2.102 33.899 31.823 -0.044 0.000 1.003 132 V HN 0.413 nan 8.190 nan 0.000 0.451 133 K N 4.045 124.420 120.400 -0.041 0.000 2.426 133 K HA 0.666 4.987 4.320 0.001 0.000 0.254 133 K C -1.524 175.045 176.600 -0.050 0.000 0.936 133 K CA -0.542 55.718 56.287 -0.044 0.000 0.801 133 K CB 1.437 33.916 32.500 -0.034 0.000 1.139 133 K HN 0.605 nan 8.250 nan 0.000 0.424 134 I N 3.525 124.057 120.570 -0.064 0.000 2.389 134 I HA 0.310 4.481 4.170 0.001 0.000 0.288 134 I C 0.799 176.858 176.117 -0.097 0.000 0.999 134 I CA -0.933 60.321 61.300 -0.077 0.000 1.129 134 I CB 1.811 39.760 38.000 -0.086 0.000 1.288 134 I HN 0.715 nan 8.210 nan 0.000 0.444 135 G N 3.903 112.649 108.800 -0.091 0.000 2.634 135 G HA2 0.192 4.152 3.960 0.001 0.000 0.255 135 G HA3 0.192 4.152 3.960 0.001 0.000 0.255 135 G C -0.488 174.291 174.900 -0.201 0.000 1.205 135 G CA -0.433 44.603 45.100 -0.107 0.000 0.884 135 G HN 0.675 nan 8.290 nan 0.000 0.549 136 D N -0.911 119.341 120.400 -0.248 0.000 2.378 136 D HA 0.360 5.001 4.640 0.001 0.000 0.238 136 D C 1.468 177.302 176.300 -0.778 0.000 1.180 136 D CA 1.116 54.833 54.000 -0.472 0.000 0.895 136 D CB 0.392 40.937 40.800 -0.424 0.000 1.192 136 D HN 0.784 nan 8.370 nan 0.000 0.438 137 G N 0.055 108.338 108.800 -0.863 0.000 2.205 137 G HA2 -0.274 3.687 3.960 0.001 0.000 0.269 137 G HA3 -0.274 3.687 3.960 0.001 0.000 0.269 137 G C 0.510 175.135 174.900 -0.458 0.000 0.977 137 G CA 0.364 44.876 45.100 -0.980 0.000 0.652 137 G HN 0.866 nan 8.290 nan 0.000 0.539 138 A N -0.519 122.101 122.820 -0.333 0.000 2.445 138 A HA 0.675 4.996 4.320 0.001 0.000 0.242 138 A C 0.295 177.832 177.584 -0.079 0.000 1.075 138 A CA 0.304 52.243 52.037 -0.163 0.000 0.777 138 A CB 0.391 19.304 19.000 -0.145 0.000 1.013 138 A HN 0.808 nan 8.150 nan 0.000 0.493 139 I N 1.722 122.249 120.570 -0.071 0.000 2.465 139 I HA 0.383 4.554 4.170 0.001 0.000 0.291 139 I C -0.885 175.107 176.117 -0.209 0.000 1.014 139 I CA -0.639 60.598 61.300 -0.106 0.000 1.093 139 I CB 2.186 40.158 38.000 -0.046 0.000 1.267 139 I HN 0.303 nan 8.210 nan 0.000 0.431 140 V N 5.410 125.138 119.914 -0.310 0.000 2.409 140 V HA 0.586 4.706 4.120 0.001 0.000 0.291 140 V C 0.405 176.273 176.094 -0.377 0.000 1.020 140 V CA -0.757 61.383 62.300 -0.267 0.000 0.848 140 V CB 1.541 33.248 31.823 -0.192 0.000 0.990 140 V HN 0.826 nan 8.190 nan 0.000 0.430 141 A N 3.886 126.531 122.820 -0.293 0.000 2.407 141 A HA 0.719 5.040 4.320 0.001 0.000 0.248 141 A C 0.894 178.353 177.584 -0.209 0.000 1.082 141 A CA 0.272 52.139 52.037 -0.284 0.000 0.785 141 A CB 0.302 19.189 19.000 -0.188 0.000 1.020 141 A HN 1.592 nan 8.150 nan 0.000 0.489 142 A N 2.672 125.377 122.820 -0.192 0.000 2.603 142 A HA 0.250 4.571 4.320 0.001 0.000 0.235 142 A C 0.939 178.478 177.584 -0.076 0.000 1.035 142 A CA 0.750 52.720 52.037 -0.111 0.000 0.755 142 A CB -0.501 18.458 19.000 -0.068 0.000 0.954 142 A HN 1.279 nan 8.150 nan 0.000 0.511 143 N N 0.141 118.810 118.700 -0.053 0.000 2.780 143 N HA -0.140 4.600 4.740 0.001 0.000 0.248 143 N C -0.324 175.160 175.510 -0.043 0.000 1.102 143 N CA 1.116 54.144 53.050 -0.037 0.000 0.697 143 N CB -1.226 37.245 38.487 -0.026 0.000 1.028 143 N HN 0.615 nan 8.380 nan 0.000 0.554 144 S N -0.004 115.662 115.700 -0.057 0.000 2.651 144 S HA 0.624 5.095 4.470 0.001 0.000 0.291 144 S C 0.390 174.963 174.600 -0.045 0.000 1.141 144 S CA -0.544 57.621 58.200 -0.057 0.000 1.027 144 S CB 2.862 66.014 63.200 -0.080 0.000 1.043 144 S HN 0.089 nan 8.310 nan 0.000 0.530 145 V N 2.847 122.737 119.914 -0.040 0.000 2.376 145 V HA 0.325 4.446 4.120 0.001 0.000 0.287 145 V C -0.596 175.476 176.094 -0.037 0.000 1.015 145 V CA -0.669 61.611 62.300 -0.033 0.000 0.834 145 V CB 1.494 33.302 31.823 -0.025 0.000 1.001 145 V HN 0.665 nan 8.190 nan 0.000 0.428 146 V N 6.309 126.199 119.914 -0.040 0.000 2.385 146 V HA 0.206 4.326 4.120 0.001 0.000 0.269 146 V C 0.906 176.979 176.094 -0.035 0.000 1.043 146 V CA 0.228 62.503 62.300 -0.042 0.000 0.906 146 V CB 1.369 33.162 31.823 -0.049 0.000 0.995 146 V HN 0.805 nan 8.190 nan 0.000 0.467 147 V N 2.115 122.010 119.914 -0.032 0.000 3.604 147 V HA 0.422 4.543 4.120 0.001 0.000 0.277 147 V C 0.317 176.395 176.094 -0.026 0.000 1.399 147 V CA 0.201 62.485 62.300 -0.027 0.000 1.034 147 V CB -0.187 31.622 31.823 -0.024 0.000 0.824 147 V HN 0.851 nan 8.190 nan 0.000 0.439 148 K N -0.034 120.349 120.400 -0.028 0.000 2.502 148 K HA 0.575 4.896 4.320 0.001 0.000 0.257 148 K C -1.471 175.112 176.600 -0.029 0.000 0.938 148 K CA -0.778 55.494 56.287 -0.025 0.000 0.819 148 K CB 1.265 33.752 32.500 -0.021 0.000 1.333 148 K HN -0.064 nan 8.250 nan 0.000 0.434 149 D N 1.567 121.952 120.400 -0.026 0.000 2.601 149 D HA -0.044 4.596 4.640 0.001 0.000 0.229 149 D C -0.128 176.155 176.300 -0.029 0.000 1.140 149 D CA 0.735 54.718 54.000 -0.029 0.000 0.862 149 D CB 0.369 41.156 40.800 -0.022 0.000 1.192 149 D HN 0.451 nan 8.370 nan 0.000 0.480 150 I N 1.152 121.700 120.570 -0.036 0.000 2.436 150 I HA 0.348 4.519 4.170 0.001 0.000 0.289 150 I C 0.433 176.531 176.117 -0.033 0.000 1.010 150 I CA -0.982 60.295 61.300 -0.038 0.000 1.098 150 I CB 1.741 39.709 38.000 -0.053 0.000 1.266 150 I HN 0.332 nan 8.210 nan 0.000 0.434 151 A N 8.352 131.162 122.820 -0.017 0.000 2.466 151 A HA 0.415 4.735 4.320 0.001 0.000 0.238 151 A C -2.341 175.241 177.584 -0.003 0.000 1.074 151 A CA -0.892 51.146 52.037 0.001 0.000 0.774 151 A CB -0.593 18.419 19.000 0.021 0.000 1.015 151 A HN 0.402 nan 8.150 nan 0.000 0.498 152 P HA 0.088 nan 4.420 nan 0.000 0.267 152 P C -0.452 176.899 177.300 0.086 0.000 1.200 152 P CA 0.594 63.694 63.100 0.000 0.000 0.772 152 P CB -0.121 31.634 31.700 0.092 0.000 0.855 153 Y N -2.394 117.924 120.300 0.031 0.000 4.236 153 Y HA -0.240 4.310 4.550 0.000 0.000 0.220 153 Y C 0.896 176.760 175.900 -0.059 0.000 1.115 153 Y CA 0.387 58.491 58.100 0.006 0.000 1.811 153 Y CB -1.524 36.979 38.460 0.072 0.000 1.581 153 Y HN 0.328 nan 8.280 nan 0.000 0.643 154 M N -0.051 119.557 119.600 0.014 0.000 2.444 154 M HA 0.466 4.947 4.480 0.001 0.000 0.319 154 M C -0.215 176.058 176.300 -0.045 0.000 1.183 154 M CA -0.886 54.408 55.300 -0.010 0.000 1.032 154 M CB 1.392 33.987 32.600 -0.008 0.000 1.569 154 M HN 0.158 nan 8.290 nan 0.000 0.468 155 L N 1.697 122.891 121.223 -0.049 0.000 2.317 155 L HA 0.822 5.163 4.340 0.001 0.000 0.281 155 L C -0.666 176.164 176.870 -0.067 0.000 1.024 155 L CA 0.079 54.880 54.840 -0.065 0.000 0.810 155 L CB 1.333 43.357 42.059 -0.058 0.000 1.240 155 L HN 0.850 nan 8.230 nan 0.000 0.427 156 A N 2.486 125.252 122.820 -0.089 0.000 2.568 156 A HA 1.008 5.329 4.320 0.001 0.000 0.291 156 A C -0.547 176.979 177.584 -0.097 0.000 1.159 156 A CA -0.086 51.903 52.037 -0.080 0.000 0.679 156 A CB 1.307 20.264 19.000 -0.072 0.000 1.285 156 A HN 1.321 nan 8.150 nan 0.000 0.428 157 G N -2.127 106.626 108.800 -0.079 0.000 2.339 157 G HA2 0.736 4.697 3.960 0.001 0.000 0.302 157 G HA3 0.736 4.697 3.960 0.001 0.000 0.302 157 G C 0.152 175.017 174.900 -0.059 0.000 1.425 157 G CA 0.967 46.018 45.100 -0.082 0.000 0.899 157 G HN 2.919 nan 8.290 nan 0.000 0.619 158 G N -0.360 108.408 108.800 -0.054 0.000 2.434 158 G HA2 0.410 4.371 3.960 0.001 0.000 0.671 158 G HA3 0.410 4.371 3.960 0.001 0.000 0.671 158 G C -1.101 173.777 174.900 -0.036 0.000 1.280 158 G CA 0.235 45.311 45.100 -0.040 0.000 0.975 158 G HN 2.004 nan 8.290 nan 0.000 0.510 159 N N 1.324 120.007 118.700 -0.028 0.000 2.607 159 N HA 0.542 5.283 4.740 0.001 0.000 0.271 159 N C -1.848 173.649 175.510 -0.021 0.000 1.142 159 N CA -0.936 52.099 53.050 -0.025 0.000 0.810 159 N CB 1.262 39.736 38.487 -0.022 0.000 1.306 159 N HN 0.714 nan 8.380 nan 0.000 0.536 160 P HA 0.353 nan 4.420 nan 0.000 0.272 160 P C -0.627 176.655 177.300 -0.029 0.000 1.230 160 P CA -0.558 62.528 63.100 -0.025 0.000 0.788 160 P CB 0.731 32.418 31.700 -0.022 0.000 0.949 161 A N 2.553 125.353 122.820 -0.034 0.000 2.401 161 A HA 0.327 4.648 4.320 0.001 0.000 0.259 161 A C 0.178 177.740 177.584 -0.037 0.000 1.103 161 A CA -0.327 51.685 52.037 -0.041 0.000 0.789 161 A CB -0.305 18.665 19.000 -0.051 0.000 1.035 161 A HN 0.618 nan 8.150 nan 0.000 0.491 162 N N 1.193 119.870 118.700 -0.037 0.000 2.262 162 N HA 0.293 5.034 4.740 0.001 0.000 0.295 162 N C -1.131 174.358 175.510 -0.034 0.000 1.161 162 N CA -0.561 52.471 53.050 -0.031 0.000 0.767 162 N CB 1.696 40.168 38.487 -0.025 0.000 1.499 162 N HN 0.720 nan 8.380 nan 0.000 0.476 163 E N 0.820 121.003 120.200 -0.028 0.000 2.338 163 E HA 0.211 4.562 4.350 0.001 0.000 0.272 163 E C 0.615 177.201 176.600 -0.024 0.000 1.029 163 E CA 0.082 56.465 56.400 -0.028 0.000 0.872 163 E CB 1.374 31.062 29.700 -0.019 0.000 1.015 163 E HN 0.475 nan 8.360 nan 0.000 0.417 164 I N 1.969 122.522 120.570 -0.028 0.000 3.098 164 I HA 0.084 4.254 4.170 0.001 0.000 0.241 164 I C 0.729 176.836 176.117 -0.017 0.000 1.081 164 I CA 0.137 61.423 61.300 -0.023 0.000 1.487 164 I CB 0.298 38.281 38.000 -0.029 0.000 1.366 164 I HN 0.333 nan 8.210 nan 0.000 0.463 165 K N 0.869 121.257 120.400 -0.021 0.000 2.443 165 K HA 0.400 4.721 4.320 0.001 0.000 0.251 165 K C -0.981 175.606 176.600 -0.022 0.000 0.972 165 K CA -0.636 55.642 56.287 -0.016 0.000 0.833 165 K CB 2.107 34.598 32.500 -0.015 0.000 1.317 165 K HN -0.047 nan 8.250 nan 0.000 0.441 166 Q N 1.964 121.756 119.800 -0.014 0.000 2.259 166 Q HA 0.211 4.552 4.340 0.001 0.000 0.249 166 Q C 0.560 176.517 176.000 -0.072 0.000 0.914 166 Q CA -0.271 55.522 55.803 -0.016 0.000 0.904 166 Q CB 1.334 30.083 28.738 0.019 0.000 1.213 166 Q HN 0.603 nan 8.270 nan 0.000 0.428 167 R N 1.872 122.268 120.500 -0.173 0.000 2.066 167 R HA 0.006 4.347 4.340 0.001 0.000 0.232 167 R C 0.010 175.995 176.300 -0.526 0.000 1.131 167 R CA 1.193 57.006 56.100 -0.478 0.000 0.955 167 R CB 0.241 30.065 30.300 -0.792 0.000 0.851 167 R HN 0.436 nan 8.270 nan 0.000 0.432 168 F N -0.293 119.693 119.950 0.059 0.000 2.675 168 F HA 0.181 4.709 4.527 0.002 0.000 0.324 168 F C -0.303 175.503 175.800 0.009 0.000 1.106 168 F CA -1.830 56.179 58.000 0.014 0.000 0.970 168 F CB 0.779 39.758 39.000 -0.036 0.000 1.385 168 F HN -0.021 nan 8.300 nan 0.000 0.489 169 D N 0.043 120.570 120.400 0.212 0.000 2.400 169 D HA -0.004 4.637 4.640 0.001 0.000 0.238 169 D C 0.828 177.187 176.300 0.098 0.000 1.157 169 D CA -0.307 53.760 54.000 0.112 0.000 0.889 169 D CB 0.689 41.533 40.800 0.073 0.000 1.199 169 D HN 0.319 nan 8.370 nan 0.000 0.436 170 Q N 0.459 120.302 119.800 0.071 0.000 2.217 170 Q HA -0.215 4.125 4.340 0.001 0.000 0.209 170 Q C 1.303 177.333 176.000 0.050 0.000 0.988 170 Q CA 1.645 57.486 55.803 0.063 0.000 0.878 170 Q CB -0.425 28.343 28.738 0.050 0.000 0.909 170 Q HN 0.774 nan 8.270 nan 0.000 0.424 171 D N -1.000 119.421 120.400 0.035 0.000 2.097 171 D HA -0.096 4.544 4.640 0.001 0.000 0.197 171 D C 1.478 177.774 176.300 -0.006 0.000 0.984 171 D CA 1.782 55.791 54.000 0.015 0.000 0.826 171 D CB -0.054 40.750 40.800 0.006 0.000 0.973 171 D HN 0.171 nan 8.370 nan 0.000 0.460 172 T N 0.697 115.241 114.554 -0.017 0.000 2.684 172 T HA -0.127 4.224 4.350 0.001 0.000 0.267 172 T C 2.211 176.856 174.700 -0.092 0.000 1.036 172 T CA 1.326 63.374 62.100 -0.087 0.000 1.148 172 T CB -0.340 68.443 68.868 -0.141 0.000 0.863 172 T HN 0.196 nan 8.240 nan 0.000 0.436 173 I N 1.523 122.083 120.570 -0.017 0.000 2.208 173 I HA -0.230 3.941 4.170 0.001 0.000 0.245 173 I C 2.528 178.651 176.117 0.009 0.000 1.097 173 I CA 1.032 62.303 61.300 -0.048 0.000 1.363 173 I CB -0.383 37.670 38.000 0.089 0.000 1.051 173 I HN 0.228 nan 8.210 nan 0.000 0.413 174 N N 0.535 119.255 118.700 0.033 0.000 2.069 174 N HA -0.208 4.533 4.740 0.001 0.000 0.191 174 N C 1.828 177.357 175.510 0.031 0.000 1.031 174 N CA 1.353 54.431 53.050 0.046 0.000 0.852 174 N CB -0.330 38.179 38.487 0.036 0.000 1.018 174 N HN 0.506 nan 8.380 nan 0.000 0.423 175 Q N 0.610 120.409 119.800 -0.002 0.000 2.124 175 Q HA -0.051 4.290 4.340 0.001 0.000 0.202 175 Q C 2.381 178.373 176.000 -0.013 0.000 0.977 175 Q CA 0.754 56.551 55.803 -0.009 0.000 0.850 175 Q CB -0.237 28.483 28.738 -0.031 0.000 0.901 175 Q HN 0.412 nan 8.270 nan 0.000 0.429 176 L N 0.469 121.673 121.223 -0.032 0.000 2.017 176 L HA -0.209 4.132 4.340 0.001 0.000 0.208 176 L C 2.432 179.343 176.870 0.067 0.000 1.073 176 L CA 0.995 55.837 54.840 0.002 0.000 0.745 176 L CB -0.436 41.567 42.059 -0.092 0.000 0.894 176 L HN 0.216 nan 8.230 nan 0.000 0.432 177 L N -0.671 120.653 121.223 0.167 0.000 2.083 177 L HA -0.248 4.093 4.340 0.001 0.000 0.209 177 L C 2.169 179.087 176.870 0.079 0.000 1.083 177 L CA 1.188 56.157 54.840 0.214 0.000 0.752 177 L CB -0.523 41.665 42.059 0.214 0.000 0.899 177 L HN 0.296 nan 8.230 nan 0.000 0.433 178 D N -0.162 120.261 120.400 0.039 0.000 2.137 178 D HA -0.116 4.524 4.640 0.001 0.000 0.202 178 D C 2.316 178.603 176.300 -0.021 0.000 0.970 178 D CA 0.804 54.816 54.000 0.019 0.000 0.837 178 D CB 0.202 41.019 40.800 0.029 0.000 0.981 178 D HN -0.007 nan 8.370 nan 0.000 0.475 179 I N 0.555 121.094 120.570 -0.051 0.000 2.179 179 I HA -0.151 4.020 4.170 0.001 0.000 0.242 179 I C 1.025 176.951 176.117 -0.319 0.000 1.088 179 I CA 0.602 61.871 61.300 -0.052 0.000 1.357 179 I CB -0.957 37.029 38.000 -0.023 0.000 1.051 179 I HN 0.327 nan 8.210 nan 0.000 0.409 180 K N 0.677 120.632 120.400 -0.742 0.000 3.278 180 K HA -0.246 4.075 4.320 0.001 0.000 0.270 180 K C 0.780 176.337 176.600 -1.739 0.000 0.955 180 K CA 0.662 56.015 56.287 -1.556 0.000 0.723 180 K CB -1.668 30.398 32.500 -0.723 0.000 1.382 180 K HN 0.896 nan 8.250 nan 0.000 0.461 181 W N -0.288 119.942 121.300 -1.782 0.000 2.424 181 W HA -0.205 4.455 4.660 0.001 0.000 0.264 181 W C 0.924 176.694 176.519 -1.247 0.000 1.229 181 W CA 1.172 57.225 57.345 -2.153 0.000 1.208 181 W CB -1.273 27.190 29.460 -1.661 0.000 1.127 181 W HN 0.548 nan 8.180 nan 0.000 0.588 182 W N 1.527 122.173 121.300 -1.090 0.000 2.825 182 W HA 0.102 4.763 4.660 0.001 0.000 0.243 182 W C 1.166 177.585 176.519 -0.167 0.000 1.293 182 W CA 0.691 57.620 57.345 -0.693 0.000 1.403 182 W CB -1.595 27.432 29.460 -0.722 0.000 1.134 182 W HN -0.260 nan 8.180 nan 0.000 0.666 183 N N -0.462 118.150 118.700 -0.147 0.000 2.299 183 N HA -0.021 4.720 4.740 0.001 0.000 0.187 183 N C -0.059 175.625 175.510 0.290 0.000 1.099 183 N CA 0.046 53.168 53.050 0.120 0.000 0.867 183 N CB -0.327 38.209 38.487 0.081 0.000 0.974 183 N HN 0.001 nan 8.380 nan 0.000 0.477 184 W N 3.352 124.695 121.300 0.072 0.000 2.170 184 W HA 0.202 4.863 4.660 0.002 0.000 0.342 184 W C -1.790 174.799 176.519 0.116 0.000 1.294 184 W CA -2.271 55.121 57.345 0.079 0.000 1.246 184 W CB -0.892 28.616 29.460 0.080 0.000 1.156 184 W HN -0.045 nan 8.180 nan 0.000 0.572 185 P HA -0.069 nan 4.420 nan 0.000 0.262 185 P C 1.262 178.702 177.300 0.232 0.000 1.199 185 P CA 0.234 63.459 63.100 0.209 0.000 0.763 185 P CB 0.414 32.190 31.700 0.126 0.000 0.790 186 I N 2.709 123.428 120.570 0.248 0.000 2.188 186 I HA -0.440 3.731 4.170 0.001 0.000 0.246 186 I C 1.324 177.552 176.117 0.184 0.000 1.033 186 I CA 2.051 63.500 61.300 0.248 0.000 1.307 186 I CB -0.190 37.967 38.000 0.261 0.000 1.005 186 I HN 0.242 nan 8.210 nan 0.000 0.421 187 D N 0.767 121.253 120.400 0.143 0.000 2.149 187 D HA -0.220 4.421 4.640 0.001 0.000 0.194 187 D C 2.159 178.514 176.300 0.091 0.000 1.001 187 D CA 2.154 56.214 54.000 0.100 0.000 0.849 187 D CB -0.227 40.616 40.800 0.072 0.000 0.939 187 D HN 0.565 nan 8.370 nan 0.000 0.449 188 I N 0.422 121.059 120.570 0.111 0.000 2.233 188 I HA -0.188 3.982 4.170 0.001 0.000 0.243 188 I C 2.498 178.726 176.117 0.184 0.000 1.093 188 I CA 0.484 61.842 61.300 0.097 0.000 1.380 188 I CB -0.138 37.887 38.000 0.043 0.000 1.067 188 I HN -0.067 nan 8.210 nan 0.000 0.413 189 I N 1.087 121.826 120.570 0.282 0.000 2.194 189 I HA -0.347 3.824 4.170 0.001 0.000 0.246 189 I C 2.277 178.459 176.117 0.109 0.000 1.093 189 I CA 1.318 62.772 61.300 0.257 0.000 1.355 189 I CB -0.556 37.590 38.000 0.243 0.000 1.046 189 I HN 0.326 nan 8.210 nan 0.000 0.413 190 N N 1.071 119.827 118.700 0.094 0.000 2.137 190 N HA -0.184 4.557 4.740 0.001 0.000 0.190 190 N C 0.740 176.266 175.510 0.026 0.000 1.017 190 N CA 1.247 54.327 53.050 0.050 0.000 0.859 190 N CB -0.198 38.325 38.487 0.060 0.000 1.002 190 N HN 0.531 nan 8.380 nan 0.000 0.428 191 E N 0.095 120.315 120.200 0.033 0.000 2.411 191 E HA 0.200 4.551 4.350 0.001 0.000 0.228 191 E C -0.078 176.527 176.600 0.007 0.000 1.169 191 E CA -0.111 56.297 56.400 0.012 0.000 1.421 191 E CB 0.175 29.880 29.700 0.008 0.000 1.333 191 E HN 0.255 nan 8.360 nan 0.000 0.434 192 N N -0.043 118.657 118.700 0.000 0.000 1.863 192 N HA 0.095 4.836 4.740 0.001 0.000 0.226 192 N C 1.326 176.776 175.510 -0.100 0.000 1.421 192 N CA 0.009 53.049 53.050 -0.017 0.000 0.746 192 N CB 0.503 39.037 38.487 0.078 0.000 1.059 192 N HN 0.139 nan 8.380 nan 0.000 0.518 193 I N 1.671 122.178 120.570 -0.105 0.000 2.181 193 I HA -0.316 3.855 4.170 0.001 0.000 0.247 193 I C 1.591 177.603 176.117 -0.175 0.000 1.081 193 I CA 1.568 62.766 61.300 -0.169 0.000 1.340 193 I CB -0.075 37.861 38.000 -0.107 0.000 1.036 193 I HN 0.039 nan 8.210 nan 0.000 0.417 194 D N 0.748 121.077 120.400 -0.118 0.000 2.178 194 D HA -0.137 4.504 4.640 0.001 0.000 0.202 194 D C 2.058 178.281 176.300 -0.127 0.000 0.974 194 D CA 1.148 55.084 54.000 -0.106 0.000 0.841 194 D CB -0.037 40.719 40.800 -0.072 0.000 0.953 194 D HN 0.449 nan 8.370 nan 0.000 0.478 195 K N 0.032 120.349 120.400 -0.139 0.000 2.361 195 K HA 0.130 4.451 4.320 0.001 0.000 0.196 195 K C 2.088 178.544 176.600 -0.240 0.000 1.039 195 K CA 0.111 56.310 56.287 -0.147 0.000 1.001 195 K CB 0.661 33.102 32.500 -0.099 0.000 0.795 195 K HN 0.164 nan 8.250 nan 0.000 0.495 196 I N 0.905 121.263 120.570 -0.354 0.000 2.584 196 I HA -0.166 4.005 4.170 0.001 0.000 0.255 196 I C 1.939 177.789 176.117 -0.445 0.000 1.145 196 I CA 0.843 61.770 61.300 -0.623 0.000 1.462 196 I CB -0.003 37.377 38.000 -1.032 0.000 1.102 196 I HN 0.081 nan 8.210 nan 0.000 0.433 197 L N 0.909 121.955 121.223 -0.295 0.000 2.217 197 L HA -0.155 4.186 4.340 0.001 0.000 0.211 197 L C 1.482 178.283 176.870 -0.114 0.000 1.107 197 L CA 1.019 55.754 54.840 -0.175 0.000 0.783 197 L CB -0.407 41.573 42.059 -0.133 0.000 0.919 197 L HN 0.405 nan 8.230 nan 0.000 0.442 198 D N -3.458 116.863 120.400 -0.132 0.000 2.431 198 D HA -0.027 4.613 4.640 0.001 0.000 0.213 198 D C 0.602 176.816 176.300 -0.143 0.000 1.130 198 D CA -0.221 53.718 54.000 -0.101 0.000 0.834 198 D CB -0.086 40.664 40.800 -0.085 0.000 0.985 198 D HN -0.041 nan 8.370 nan 0.000 0.504 199 N N -0.421 118.165 118.700 -0.191 0.000 2.863 199 N HA -0.229 4.512 4.740 0.001 0.000 0.245 199 N C 0.827 176.210 175.510 -0.212 0.000 1.001 199 N CA 1.169 54.068 53.050 -0.252 0.000 0.901 199 N CB -1.796 36.455 38.487 -0.392 0.000 1.124 199 N HN 0.393 nan 8.380 nan 0.000 0.582 200 S N -0.829 114.774 115.700 -0.162 0.000 2.607 200 S HA 0.092 4.563 4.470 0.001 0.000 0.224 200 S C 1.684 176.223 174.600 -0.101 0.000 0.969 200 S CA 0.420 58.547 58.200 -0.120 0.000 0.927 200 S CB -0.154 62.990 63.200 -0.094 0.000 0.772 200 S HN 0.494 nan 8.310 nan 0.000 0.533 201 I N 0.949 121.446 120.570 -0.123 0.000 2.756 201 I HA -0.055 4.116 4.170 0.001 0.000 0.262 201 I C 2.508 178.614 176.117 -0.019 0.000 1.225 201 I CA 1.066 62.326 61.300 -0.066 0.000 1.472 201 I CB -0.243 37.682 38.000 -0.124 0.000 1.094 201 I HN 0.486 nan 8.210 nan 0.000 0.454 202 I N -0.142 120.390 120.570 -0.063 0.000 3.176 202 I HA -0.059 4.112 4.170 0.001 0.000 0.275 202 I C 2.175 178.274 176.117 -0.030 0.000 1.298 202 I CA 1.176 62.450 61.300 -0.043 0.000 1.445 202 I CB -1.083 36.865 38.000 -0.086 0.000 1.075 202 I HN 0.285 nan 8.210 nan 0.000 0.482 203 R N 0.334 120.813 120.500 -0.035 0.000 2.397 203 R HA 0.383 4.723 4.340 0.001 0.000 0.241 203 R C 1.760 178.047 176.300 -0.022 0.000 0.914 203 R CA 0.893 56.974 56.100 -0.031 0.000 1.071 203 R CB 0.182 30.457 30.300 -0.041 0.000 1.116 203 R HN 0.661 nan 8.270 nan 0.000 0.524 204 E N 0.598 120.791 120.200 -0.011 0.000 2.511 204 E HA 0.244 4.595 4.350 0.001 0.000 0.209 204 E C 1.600 178.191 176.600 -0.016 0.000 0.986 204 E CA 0.711 57.102 56.400 -0.016 0.000 0.974 204 E CB -0.086 29.603 29.700 -0.018 0.000 1.030 204 E HN 0.231 nan 8.360 nan 0.000 0.490 205 V N 0.380 120.303 119.914 0.015 0.000 2.672 205 V HA 0.474 4.595 4.120 0.001 0.000 0.242 205 V C 2.383 178.477 176.094 0.000 0.000 1.059 205 V CA 1.396 63.705 62.300 0.015 0.000 1.081 205 V CB -1.008 30.892 31.823 0.127 0.000 0.752 205 V HN 1.120 nan 8.190 nan 0.000 0.472 206 I N 0.000 120.575 120.570 0.008 0.000 2.984 206 I HA 0.000 4.171 4.170 0.001 0.000 0.288 206 I CA 0.000 61.300 61.300 -0.000 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