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 2vdi_1_I DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.366 176.300 0.110 0.000 1.140 2 M CA 0.000 55.347 55.300 0.078 0.000 0.988 2 M CB 0.000 32.651 32.600 0.085 0.000 1.302 3 V N 1.784 121.757 119.914 0.099 0.000 2.370 3 V HA 0.321 4.442 4.120 0.000 0.000 0.283 3 V C -0.618 175.572 176.094 0.160 0.000 1.023 3 V CA -0.390 61.983 62.300 0.123 0.000 0.857 3 V CB 1.664 33.529 31.823 0.071 0.000 0.985 3 V HN 0.831 nan 8.190 nan 0.000 0.443 4 W N 4.285 125.598 121.300 0.020 0.000 2.368 4 W HA 0.120 4.780 4.660 0.000 0.000 0.316 4 W C 0.531 177.060 176.519 0.017 0.000 1.375 4 W CA 0.153 57.514 57.345 0.026 0.000 1.261 4 W CB 1.114 30.599 29.460 0.041 0.000 1.298 4 W HN 0.586 nan 8.180 nan 0.000 0.539 5 T N 8.128 122.494 114.554 -0.313 0.000 2.870 5 T HA 0.096 4.446 4.350 0.000 0.000 0.300 5 T C -0.995 173.633 174.700 -0.119 0.000 0.989 5 T CA -1.180 60.804 62.100 -0.193 0.000 1.139 5 T CB 1.208 69.937 68.868 -0.232 0.000 0.920 5 T HN 0.376 nan 8.240 nan 0.000 0.537 6 P HA 0.145 nan 4.420 nan 0.000 0.245 6 P C -0.114 177.173 177.300 -0.022 0.000 1.203 6 P CA 0.092 63.202 63.100 0.017 0.000 0.792 6 P CB 0.246 31.967 31.700 0.035 0.000 0.997 7 V N 1.522 121.404 119.914 -0.053 0.000 2.383 7 V HA 0.192 4.312 4.120 0.000 0.000 0.275 7 V C 0.346 176.396 176.094 -0.072 0.000 1.036 7 V CA -0.546 61.721 62.300 -0.054 0.000 0.889 7 V CB -0.499 31.293 31.823 -0.051 0.000 0.985 7 V HN 0.170 nan 8.190 nan 0.000 0.459 8 N N 3.930 122.598 118.700 -0.053 0.000 2.688 8 N HA -0.235 4.506 4.740 0.000 0.000 0.258 8 N C 0.312 175.793 175.510 -0.048 0.000 1.016 8 N CA 0.863 53.886 53.050 -0.045 0.000 0.747 8 N CB -0.810 37.640 38.487 -0.062 0.000 0.895 8 N HN 0.872 nan 8.380 nan 0.000 0.543 9 N N 0.043 118.720 118.700 -0.038 0.000 2.517 9 N HA 0.029 4.769 4.740 0.000 0.000 0.285 9 N C -0.792 174.733 175.510 0.025 0.000 1.528 9 N CA -0.429 52.597 53.050 -0.039 0.000 0.892 9 N CB 0.330 38.734 38.487 -0.138 0.000 1.356 9 N HN 0.109 nan 8.380 nan 0.000 0.495 10 K N 0.928 121.357 120.400 0.049 0.000 2.414 10 K HA 0.126 4.446 4.320 0.000 0.000 0.272 10 K C 0.317 177.017 176.600 0.167 0.000 0.993 10 K CA 0.285 56.586 56.287 0.023 0.000 0.964 10 K CB 0.921 33.343 32.500 -0.131 0.000 0.925 10 K HN 0.233 nan 8.250 nan 0.000 0.487 11 M N 1.114 120.802 119.600 0.147 0.000 2.861 11 M HA 0.384 4.864 4.480 0.000 0.000 0.294 11 M C -0.155 176.299 176.300 0.256 0.000 1.185 11 M CA -0.566 54.852 55.300 0.197 0.000 0.809 11 M CB 0.486 33.172 32.600 0.143 0.000 1.722 11 M HN 0.479 nan 8.290 nan 0.000 0.496 12 F N 0.690 120.740 119.950 0.167 0.000 2.556 12 F HA 0.212 4.739 4.527 0.000 0.000 0.384 12 F C 0.314 176.159 175.800 0.074 0.000 1.493 12 F CA -0.025 58.049 58.000 0.124 0.000 1.119 12 F CB 0.437 39.506 39.000 0.115 0.000 1.280 12 F HN 0.531 nan 8.300 nan 0.000 0.525 13 E N -0.951 119.327 120.200 0.129 0.000 3.365 13 E HA -0.258 4.092 4.350 0.000 0.000 0.286 13 E C 0.045 176.701 176.600 0.094 0.000 1.466 13 E CA 1.252 57.691 56.400 0.065 0.000 1.995 13 E CB -1.098 28.578 29.700 -0.041 0.000 1.981 13 E HN 0.198 nan 8.360 nan 0.000 0.495 14 T N 1.038 115.570 114.554 -0.037 0.000 2.871 14 T HA 0.219 4.569 4.350 0.000 0.000 0.296 14 T C 0.943 175.578 174.700 -0.110 0.000 0.998 14 T CA 1.237 63.202 62.100 -0.225 0.000 1.162 14 T CB -0.543 68.038 68.868 -0.478 0.000 0.947 14 T HN 0.446 nan 8.240 nan 0.000 0.536 15 F N 0.077 120.100 119.950 0.120 0.000 2.544 15 F HA -0.315 4.212 4.527 0.000 0.000 0.389 15 F C 2.014 177.898 175.800 0.140 0.000 0.588 15 F CA 0.467 58.517 58.000 0.083 0.000 1.461 15 F CB -2.081 36.899 39.000 -0.035 0.000 1.995 15 F HN 0.662 nan 8.300 nan 0.000 0.282 16 S N -0.925 114.989 115.700 0.358 0.000 2.555 16 S HA -0.068 4.402 4.470 0.000 0.000 0.230 16 S C 0.893 175.619 174.600 0.209 0.000 0.978 16 S CA 0.935 59.303 58.200 0.279 0.000 0.934 16 S CB -0.388 62.981 63.200 0.282 0.000 0.766 16 S HN 0.523 nan 8.310 nan 0.000 0.533 17 Y N 1.366 121.782 120.300 0.194 0.000 2.466 17 Y HA 0.491 5.041 4.550 0.000 0.000 0.272 17 Y C 0.843 176.842 175.900 0.164 0.000 1.169 17 Y CA -0.519 57.697 58.100 0.194 0.000 1.285 17 Y CB -0.037 38.518 38.460 0.158 0.000 1.078 17 Y HN 0.223 nan 8.280 nan 0.000 0.523 18 L N 0.436 121.815 121.223 0.259 0.000 2.400 18 L HA 0.392 4.732 4.340 0.000 0.000 0.264 18 L C -2.014 174.917 176.870 0.103 0.000 1.061 18 L CA -2.269 52.664 54.840 0.155 0.000 0.799 18 L CB 0.487 42.606 42.059 0.100 0.000 1.240 18 L HN -0.139 nan 8.230 nan 0.000 0.461 19 P HA 0.120 nan 4.420 nan 0.000 0.269 19 P C -2.467 174.846 177.300 0.022 0.000 1.209 19 P CA -0.808 62.316 63.100 0.040 0.000 0.776 19 P CB -0.397 31.313 31.700 0.017 0.000 0.876 20 P HA -0.016 nan 4.420 nan 0.000 0.263 20 P C -0.337 176.951 177.300 -0.020 0.000 1.175 20 P CA 0.481 63.590 63.100 0.017 0.000 0.761 20 P CB 0.196 31.911 31.700 0.024 0.000 0.794 21 L N 2.386 123.586 121.223 -0.040 0.000 2.410 21 L HA 0.144 4.484 4.340 0.000 0.000 0.273 21 L C 1.470 178.309 176.870 -0.052 0.000 1.152 21 L CA -0.274 54.511 54.840 -0.092 0.000 0.855 21 L CB -0.082 41.880 42.059 -0.161 0.000 1.129 21 L HN 0.462 nan 8.230 nan 0.000 0.463 22 T N -2.021 112.495 114.554 -0.062 0.000 2.813 22 T HA 0.051 4.401 4.350 0.000 0.000 0.297 22 T C 0.863 175.545 174.700 -0.030 0.000 1.036 22 T CA -0.799 61.278 62.100 -0.039 0.000 1.044 22 T CB 1.018 69.862 68.868 -0.040 0.000 0.993 22 T HN 0.519 nan 8.240 nan 0.000 0.535 23 D N 0.179 120.571 120.400 -0.014 0.000 2.158 23 D HA -0.135 4.505 4.640 0.000 0.000 0.197 23 D C 1.794 178.090 176.300 -0.007 0.000 0.995 23 D CA 1.519 55.518 54.000 -0.002 0.000 0.846 23 D CB -0.194 40.605 40.800 -0.002 0.000 0.941 23 D HN 0.888 nan 8.370 nan 0.000 0.456 24 E N 0.167 120.355 120.200 -0.020 0.000 2.150 24 E HA -0.166 4.184 4.350 0.000 0.000 0.193 24 E C 1.874 178.448 176.600 -0.043 0.000 0.985 24 E CA 0.747 57.132 56.400 -0.025 0.000 0.814 24 E CB 0.164 29.847 29.700 -0.028 0.000 0.752 24 E HN 0.335 nan 8.360 nan 0.000 0.466 25 Q N -0.166 119.590 119.800 -0.072 0.000 2.212 25 Q HA -0.032 4.308 4.340 0.000 0.000 0.199 25 Q C 2.217 178.132 176.000 -0.142 0.000 0.950 25 Q CA 0.748 56.471 55.803 -0.133 0.000 0.863 25 Q CB 0.168 28.796 28.738 -0.183 0.000 0.944 25 Q HN 0.362 nan 8.270 nan 0.000 0.465 26 I N 0.718 121.249 120.570 -0.065 0.000 2.202 26 I HA -0.261 3.909 4.170 0.000 0.000 0.242 26 I C 2.400 178.574 176.117 0.094 0.000 1.091 26 I CA 0.978 62.307 61.300 0.049 0.000 1.368 26 I CB -0.341 37.739 38.000 0.133 0.000 1.058 26 I HN 0.145 nan 8.210 nan 0.000 0.410 27 A N 0.716 123.567 122.820 0.051 0.000 1.940 27 A HA -0.184 4.136 4.320 0.000 0.000 0.219 27 A C 2.512 180.130 177.584 0.056 0.000 1.176 27 A CA 1.913 53.983 52.037 0.056 0.000 0.631 27 A CB -0.779 18.239 19.000 0.031 0.000 0.814 27 A HN 0.447 nan 8.150 nan 0.000 0.446 28 A N -1.259 121.573 122.820 0.020 0.000 1.930 28 A HA -0.135 4.185 4.320 0.000 0.000 0.217 28 A C 2.106 179.732 177.584 0.070 0.000 1.175 28 A CA 1.517 53.565 52.037 0.018 0.000 0.627 28 A CB -0.387 18.588 19.000 -0.042 0.000 0.815 28 A HN 0.486 nan 8.150 nan 0.000 0.443 29 Q N -0.169 119.671 119.800 0.067 0.000 2.079 29 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 29 Q C 2.320 178.512 176.000 0.321 0.000 0.974 29 Q CA 1.571 57.493 55.803 0.199 0.000 0.840 29 Q CB -0.837 28.006 28.738 0.176 0.000 0.898 29 Q HN 0.487 nan 8.270 nan 0.000 0.430 30 V N 1.915 121.980 119.914 0.252 0.000 2.343 30 V HA -0.233 3.887 4.120 0.000 0.000 0.247 30 V C 1.766 177.957 176.094 0.161 0.000 1.051 30 V CA 1.939 64.361 62.300 0.203 0.000 1.036 30 V CB -0.558 31.353 31.823 0.146 0.000 0.654 30 V HN 0.232 nan 8.190 nan 0.000 0.451 31 D N -1.025 119.458 120.400 0.138 0.000 2.149 31 D HA -0.206 4.434 4.640 0.000 0.000 0.198 31 D C 1.938 178.312 176.300 0.124 0.000 0.990 31 D CA 1.442 55.504 54.000 0.104 0.000 0.839 31 D CB -0.256 40.595 40.800 0.084 0.000 0.948 31 D HN 0.565 nan 8.370 nan 0.000 0.460 32 Y N 1.270 121.601 120.300 0.052 0.000 2.181 32 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 32 Y C 2.189 178.102 175.900 0.021 0.000 1.146 32 Y CA 0.976 59.103 58.100 0.045 0.000 1.164 32 Y CB -0.345 38.193 38.460 0.129 0.000 0.982 32 Y HN -0.080 nan 8.280 nan 0.000 0.515 33 I N -1.325 119.347 120.570 0.169 0.000 2.127 33 I HA -0.339 3.831 4.170 0.000 0.000 0.241 33 I C 2.229 178.302 176.117 -0.073 0.000 1.075 33 I CA 1.474 62.869 61.300 0.159 0.000 1.334 33 I CB -0.686 37.467 38.000 0.254 0.000 1.040 33 I HN 0.031 nan 8.210 nan 0.000 0.405 34 V N 1.002 120.895 119.914 -0.035 0.000 2.307 34 V HA -0.272 3.848 4.120 0.000 0.000 0.245 34 V C 2.713 178.711 176.094 -0.161 0.000 1.045 34 V CA 1.947 64.208 62.300 -0.064 0.000 1.024 34 V CB -1.043 30.774 31.823 -0.009 0.000 0.651 34 V HN 0.506 nan 8.190 nan 0.000 0.449 35 A N 0.019 122.727 122.820 -0.186 0.000 2.024 35 A HA -0.217 4.103 4.320 0.000 0.000 0.220 35 A C 1.943 179.290 177.584 -0.395 0.000 1.164 35 A CA 1.933 53.835 52.037 -0.225 0.000 0.643 35 A CB -0.523 18.381 19.000 -0.159 0.000 0.806 35 A HN 0.622 nan 8.150 nan 0.000 0.451 36 N N -1.175 117.108 118.700 -0.696 0.000 2.280 36 N HA 0.123 4.863 4.740 0.000 0.000 0.192 36 N C 1.019 175.999 175.510 -0.883 0.000 1.109 36 N CA 0.854 53.271 53.050 -1.055 0.000 0.855 36 N CB 0.432 37.599 38.487 -2.200 0.000 0.974 36 N HN 0.593 nan 8.380 nan 0.000 0.482 37 G N 0.780 109.283 108.800 -0.496 0.000 2.160 37 G HA2 -0.211 3.749 3.960 0.000 0.000 0.251 37 G HA3 -0.211 3.749 3.960 0.000 0.000 0.251 37 G C -0.206 174.663 174.900 -0.052 0.000 1.008 37 G CA -0.140 44.829 45.100 -0.218 0.000 0.724 37 G HN 0.212 nan 8.290 nan 0.000 0.514 38 W N -0.537 120.758 121.300 -0.008 0.000 2.183 38 W HA 0.657 5.317 4.660 0.000 0.000 0.348 38 W C 0.789 177.331 176.519 0.038 0.000 1.257 38 W CA -1.626 55.731 57.345 0.019 0.000 1.324 38 W CB 0.203 29.656 29.460 -0.013 0.000 1.144 38 W HN 0.056 nan 8.180 nan 0.000 0.622 39 I N 4.168 124.932 120.570 0.324 0.000 2.291 39 I HA 0.130 4.300 4.170 0.000 0.000 0.292 39 I C -1.945 174.232 176.117 0.099 0.000 1.064 39 I CA -1.812 59.604 61.300 0.193 0.000 1.269 39 I CB 0.398 38.533 38.000 0.224 0.000 1.418 39 I HN -0.182 nan 8.210 nan 0.000 0.485 40 P HA 0.183 nan 4.420 nan 0.000 0.274 40 P C -0.763 176.521 177.300 -0.027 0.000 1.231 40 P CA -0.411 62.687 63.100 -0.004 0.000 0.790 40 P CB 1.002 32.719 31.700 0.030 0.000 0.951 41 C N 3.010 122.276 119.300 -0.058 0.000 3.241 41 C HA 0.555 5.015 4.460 0.000 0.000 0.348 41 C C -1.652 173.349 174.990 0.019 0.000 1.180 41 C CA -0.507 58.524 59.018 0.022 0.000 1.273 41 C CB 0.164 27.975 27.740 0.119 0.000 1.620 41 C HN 0.450 nan 8.230 nan 0.000 0.510 42 L N 3.901 125.211 121.223 0.145 0.000 2.334 42 L HA 0.684 5.024 4.340 0.000 0.000 0.276 42 L C -0.113 176.930 176.870 0.289 0.000 1.014 42 L CA -0.117 54.821 54.840 0.162 0.000 0.815 42 L CB 1.684 43.835 42.059 0.153 0.000 1.268 42 L HN 0.672 nan 8.230 nan 0.000 0.428 43 E N 2.471 122.831 120.200 0.267 0.000 2.312 43 E HA 0.669 5.019 4.350 0.000 0.000 0.267 43 E C -1.539 175.388 176.600 0.544 0.000 0.894 43 E CA -0.677 55.942 56.400 0.364 0.000 0.773 43 E CB 2.916 32.774 29.700 0.264 0.000 1.241 43 E HN 0.381 nan 8.360 nan 0.000 0.432 44 F N -0.852 119.270 119.950 0.288 0.000 2.645 44 F HA 0.888 5.415 4.527 0.000 0.000 0.310 44 F C -1.549 174.077 175.800 -0.290 0.000 1.102 44 F CA -1.026 56.993 58.000 0.032 0.000 0.952 44 F CB 1.423 40.328 39.000 -0.159 0.000 1.326 44 F HN 0.506 nan 8.300 nan 0.000 0.456 45 A N 1.468 123.946 122.820 -0.570 0.000 2.547 45 A HA 0.580 4.900 4.320 0.000 0.000 0.297 45 A C -0.984 176.386 177.584 -0.358 0.000 1.056 45 A CA -0.744 50.848 52.037 -0.742 0.000 0.688 45 A CB 1.277 19.353 19.000 -1.540 0.000 1.282 45 A HN 1.035 nan 8.150 nan 0.000 0.400 46 E N 1.481 121.568 120.200 -0.188 0.000 2.409 46 E HA 0.448 4.798 4.350 0.000 0.000 0.257 46 E C 1.169 177.769 176.600 0.001 0.000 1.150 46 E CA -0.069 56.309 56.400 -0.037 0.000 0.942 46 E CB 0.710 30.415 29.700 0.008 0.000 0.979 46 E HN 0.892 nan 8.360 nan 0.000 0.447 47 A N 2.130 125.021 122.820 0.117 0.000 1.917 47 A HA -0.264 4.056 4.320 0.000 0.000 0.219 47 A C 1.619 179.278 177.584 0.125 0.000 1.182 47 A CA 2.097 54.279 52.037 0.242 0.000 0.633 47 A CB -0.784 18.358 19.000 0.236 0.000 0.819 47 A HN 0.746 nan 8.150 nan 0.000 0.448 48 D N -0.451 119.992 120.400 0.073 0.000 2.310 48 D HA -0.048 4.592 4.640 0.000 0.000 0.212 48 D C 1.141 177.452 176.300 0.017 0.000 0.965 48 D CA 0.888 54.923 54.000 0.058 0.000 0.879 48 D CB 0.003 40.832 40.800 0.049 0.000 0.921 48 D HN 0.382 nan 8.370 nan 0.000 0.510 49 K N -0.109 120.254 120.400 -0.062 0.000 2.440 49 K HA 0.353 4.673 4.320 0.000 0.000 0.206 49 K C 1.107 177.581 176.600 -0.210 0.000 1.025 49 K CA -0.100 56.122 56.287 -0.109 0.000 1.135 49 K CB 1.346 33.752 32.500 -0.156 0.000 0.856 49 K HN -0.031 nan 8.250 nan 0.000 0.502 50 A N 0.197 122.866 122.820 -0.252 0.000 1.943 50 A HA 0.076 4.396 4.320 0.000 0.000 0.213 50 A C 0.363 177.764 177.584 -0.305 0.000 1.181 50 A CA 0.725 52.501 52.037 -0.435 0.000 0.653 50 A CB -0.040 18.410 19.000 -0.917 0.000 0.833 50 A HN 0.186 nan 8.150 nan 0.000 0.451 51 Y N -1.360 118.917 120.300 -0.038 0.000 2.387 51 Y HA 0.462 5.012 4.550 0.000 0.000 0.336 51 Y C 0.511 176.385 175.900 -0.043 0.000 1.067 51 Y CA -1.024 57.019 58.100 -0.095 0.000 1.114 51 Y CB 1.316 39.702 38.460 -0.125 0.000 1.208 51 Y HN -0.103 nan 8.280 nan 0.000 0.458 52 V N 3.642 123.602 119.914 0.077 0.000 2.752 52 V HA 0.009 4.129 4.120 0.000 0.000 0.306 52 V C 0.174 176.312 176.094 0.074 0.000 1.099 52 V CA 1.053 63.363 62.300 0.016 0.000 1.240 52 V CB -0.021 31.701 31.823 -0.168 0.000 0.887 52 V HN 0.936 nan 8.190 nan 0.000 0.499 53 S N 4.022 119.795 115.700 0.121 0.000 2.776 53 S HA 0.536 5.006 4.470 0.000 0.000 0.292 53 S C -0.128 174.579 174.600 0.178 0.000 1.187 53 S CA -0.826 57.453 58.200 0.133 0.000 0.834 53 S CB 1.881 65.141 63.200 0.100 0.000 1.199 53 S HN 0.552 nan 8.310 nan 0.000 0.514 54 N N 0.559 119.337 118.700 0.131 0.000 2.171 54 N HA 0.079 4.819 4.740 0.000 0.000 0.212 54 N C 1.337 176.865 175.510 0.030 0.000 1.184 54 N CA 0.400 53.517 53.050 0.112 0.000 0.888 54 N CB 0.177 38.714 38.487 0.084 0.000 1.038 54 N HN 0.813 nan 8.380 nan 0.000 0.517 55 E N 0.956 121.175 120.200 0.032 0.000 2.130 55 E HA -0.129 4.221 4.350 0.000 0.000 0.196 55 E C 0.905 177.445 176.600 -0.101 0.000 0.998 55 E CA 1.223 57.612 56.400 -0.019 0.000 0.806 55 E CB -0.396 29.309 29.700 0.009 0.000 0.738 55 E HN -0.012 nan 8.360 nan 0.000 0.459 56 S N 1.072 116.704 115.700 -0.112 0.000 2.481 56 S HA 0.119 4.589 4.470 0.000 0.000 0.231 56 S C 1.966 176.052 174.600 -0.857 0.000 0.996 56 S CA 0.685 58.706 58.200 -0.298 0.000 0.942 56 S CB -0.118 63.020 63.200 -0.105 0.000 0.768 56 S HN 0.548 nan 8.310 nan 0.000 0.520 57 A N 1.204 123.510 122.820 -0.858 0.000 2.121 57 A HA 0.057 4.377 4.320 0.000 0.000 0.218 57 A C 1.874 179.090 177.584 -0.613 0.000 1.154 57 A CA 0.573 51.922 52.037 -1.148 0.000 0.679 57 A CB -0.640 18.081 19.000 -0.464 0.000 0.795 57 A HN 0.531 nan 8.150 nan 0.000 0.458 58 I N -0.817 119.526 120.570 -0.378 0.000 2.530 58 I HA -0.232 3.938 4.170 0.000 0.000 0.257 58 I C 2.123 178.148 176.117 -0.154 0.000 1.179 58 I CA 1.137 62.321 61.300 -0.193 0.000 1.440 58 I CB -0.010 37.917 38.000 -0.122 0.000 1.087 58 I HN 0.289 nan 8.210 nan 0.000 0.440 59 R N -0.549 119.814 120.500 -0.228 0.000 2.317 59 R HA 0.171 4.511 4.340 0.000 0.000 0.208 59 R C 0.126 176.528 176.300 0.170 0.000 0.914 59 R CA -0.091 55.985 56.100 -0.040 0.000 1.060 59 R CB 0.069 30.361 30.300 -0.013 0.000 1.015 59 R HN 0.234 nan 8.270 nan 0.000 0.498 60 F N -0.337 119.552 119.950 -0.102 0.000 2.378 60 F HA 0.323 4.850 4.527 0.000 0.000 0.325 60 F C 1.680 177.435 175.800 -0.074 0.000 1.097 60 F CA -1.289 56.644 58.000 -0.112 0.000 1.079 60 F CB 0.975 39.881 39.000 -0.157 0.000 1.240 60 F HN 0.002 nan 8.300 nan 0.000 0.519 61 G N 0.099 108.969 108.800 0.117 0.000 2.679 61 G HA2 0.004 3.964 3.960 0.000 0.000 0.202 61 G HA3 0.004 3.964 3.960 0.000 0.000 0.202 61 G C -0.076 174.855 174.900 0.052 0.000 1.566 61 G CA -0.457 44.672 45.100 0.048 0.000 1.074 61 G HN 0.508 nan 8.290 nan 0.000 0.564 62 S N 0.516 116.221 115.700 0.009 0.000 3.324 62 S HA 0.256 4.726 4.470 0.000 0.000 0.229 62 S C 0.686 175.274 174.600 -0.020 0.000 1.417 62 S CA -0.110 58.095 58.200 0.008 0.000 1.211 62 S CB -0.106 63.093 63.200 -0.001 0.000 1.157 62 S HN 0.824 nan 8.310 nan 0.000 0.491 63 V N -1.137 118.752 119.914 -0.042 0.000 2.991 63 V HA 0.293 4.413 4.120 0.000 0.000 0.355 63 V C 1.161 177.186 176.094 -0.115 0.000 1.384 63 V CA -0.072 62.150 62.300 -0.130 0.000 1.171 63 V CB -0.227 31.437 31.823 -0.264 0.000 1.190 63 V HN 0.496 nan 8.190 nan 0.000 0.540 64 S N -1.274 114.457 115.700 0.051 0.000 2.562 64 S HA 0.063 4.533 4.470 0.000 0.000 0.221 64 S C 0.863 175.479 174.600 0.027 0.000 0.975 64 S CA 0.216 58.506 58.200 0.150 0.000 0.918 64 S CB -0.937 62.376 63.200 0.188 0.000 0.772 64 S HN 0.613 nan 8.310 nan 0.000 0.531 65 C N 2.508 121.801 119.300 -0.012 0.000 2.519 65 C HA 0.194 4.654 4.460 0.000 0.000 0.402 65 C C 1.459 176.416 174.990 -0.056 0.000 1.475 65 C CA -0.046 58.952 59.018 -0.033 0.000 1.504 65 C CB -2.030 25.701 27.740 -0.016 0.000 2.454 65 C HN 0.822 nan 8.230 nan 0.000 0.615 66 L N 2.313 123.461 121.223 -0.124 0.000 4.001 66 L HA -0.240 4.100 4.340 0.000 0.000 0.413 66 L C -0.076 176.682 176.870 -0.188 0.000 1.185 66 L CA 0.439 55.212 54.840 -0.112 0.000 0.963 66 L CB -1.598 40.471 42.059 0.017 0.000 1.976 66 L HN 0.832 nan 8.230 nan 0.000 0.939 67 Y N 0.085 120.118 120.300 -0.443 0.000 2.331 67 Y HA 0.603 5.153 4.550 0.000 0.000 0.338 67 Y C -0.280 175.274 175.900 -0.577 0.000 0.992 67 Y CA -0.533 57.398 58.100 -0.283 0.000 1.121 67 Y CB 0.820 39.292 38.460 0.020 0.000 1.184 67 Y HN 0.011 nan 8.280 nan 0.000 0.469 68 Y N 3.494 123.486 120.300 -0.513 0.000 2.504 68 Y HA 0.282 4.832 4.550 0.000 0.000 0.344 68 Y C -0.471 175.142 175.900 -0.479 0.000 1.023 68 Y CA -1.456 56.466 58.100 -0.297 0.000 1.020 68 Y CB 1.376 39.750 38.460 -0.143 0.000 1.282 68 Y HN 0.552 nan 8.280 nan 0.000 0.454 69 D N 2.229 122.615 120.400 -0.023 0.000 2.329 69 D HA 0.123 4.763 4.640 0.000 0.000 0.246 69 D C -0.080 176.254 176.300 0.057 0.000 1.111 69 D CA 0.290 54.302 54.000 0.021 0.000 0.941 69 D CB 0.728 41.605 40.800 0.129 0.000 1.169 69 D HN 0.688 nan 8.370 nan 0.000 0.441 70 N N 0.409 119.160 118.700 0.086 0.000 2.901 70 N HA -0.180 4.560 4.740 0.000 0.000 0.248 70 N C 0.889 176.493 175.510 0.158 0.000 1.044 70 N CA 0.523 53.662 53.050 0.147 0.000 0.847 70 N CB -0.851 37.712 38.487 0.128 0.000 1.127 70 N HN 0.477 nan 8.380 nan 0.000 0.562 71 R N -0.604 119.900 120.500 0.007 0.000 2.062 71 R HA 0.040 4.380 4.340 0.000 0.000 0.226 71 R C 0.107 176.337 176.300 -0.117 0.000 1.125 71 R CA 0.818 56.831 56.100 -0.144 0.000 0.966 71 R CB -0.074 30.055 30.300 -0.286 0.000 0.861 71 R HN 0.163 nan 8.270 nan 0.000 0.433 72 Y N 0.013 120.345 120.300 0.053 0.000 2.544 72 Y HA -0.106 4.444 4.550 0.000 0.000 0.330 72 Y C 0.341 176.415 175.900 0.291 0.000 1.136 72 Y CA -0.161 57.995 58.100 0.093 0.000 1.417 72 Y CB 0.143 38.638 38.460 0.058 0.000 1.229 72 Y HN 0.020 nan 8.280 nan 0.000 0.532 73 W N 0.517 121.867 121.300 0.083 0.000 2.941 73 W HA 0.465 5.125 4.660 0.000 0.000 0.352 73 W C -0.345 176.081 176.519 -0.155 0.000 1.368 73 W CA -1.422 55.884 57.345 -0.065 0.000 1.232 73 W CB 0.342 29.753 29.460 -0.081 0.000 1.586 73 W HN 0.137 nan 8.180 nan 0.000 0.649 74 T N 2.422 116.858 114.554 -0.197 0.000 2.771 74 T HA 0.275 4.625 4.350 0.000 0.000 0.291 74 T C 0.141 174.646 174.700 -0.325 0.000 0.954 74 T CA -0.530 61.303 62.100 -0.444 0.000 1.045 74 T CB 0.380 68.684 68.868 -0.939 0.000 0.917 74 T HN 0.225 nan 8.240 nan 0.000 0.484 75 M N 4.453 124.025 119.600 -0.047 0.000 2.238 75 M HA 0.126 4.606 4.480 0.000 0.000 0.350 75 M C -0.323 176.180 176.300 0.338 0.000 1.321 75 M CA -0.269 55.119 55.300 0.146 0.000 1.097 75 M CB 0.420 33.085 32.600 0.108 0.000 1.713 75 M HN 0.699 nan 8.290 nan 0.000 0.455 76 W N 8.748 130.234 121.300 0.310 0.000 2.387 76 W HA 0.199 4.859 4.660 0.000 0.000 0.310 76 W C -0.089 176.539 176.519 0.182 0.000 1.181 76 W CA -0.260 57.288 57.345 0.337 0.000 1.333 76 W CB 0.460 30.082 29.460 0.271 0.000 1.286 76 W HN 0.904 nan 8.180 nan 0.000 0.455 77 K N 1.835 122.003 120.400 -0.388 0.000 1.751 77 K HA -0.302 4.018 4.320 0.000 0.000 0.134 77 K C -0.357 176.201 176.600 -0.069 0.000 1.167 77 K CA 1.523 57.621 56.287 -0.315 0.000 0.330 77 K CB -1.359 30.892 32.500 -0.416 0.000 0.663 77 K HN 0.534 nan 8.250 nan 0.000 0.817 78 L N 1.063 122.270 121.223 -0.028 0.000 2.350 78 L HA 0.477 4.817 4.340 0.000 0.000 0.260 78 L C -2.436 174.406 176.870 -0.047 0.000 1.015 78 L CA -2.306 52.542 54.840 0.013 0.000 0.821 78 L CB 1.884 43.983 42.059 0.067 0.000 1.370 78 L HN 0.325 nan 8.230 nan 0.000 0.416 79 P HA 0.082 nan 4.420 nan 0.000 0.265 79 P C -0.627 176.306 177.300 -0.611 0.000 1.193 79 P CA 0.275 63.141 63.100 -0.391 0.000 0.765 79 P CB 0.303 31.601 31.700 -0.669 0.000 0.823 80 M N 3.311 122.730 119.600 -0.303 0.000 3.436 80 M HA 0.188 4.668 4.480 0.000 0.000 0.240 80 M C -0.416 175.820 176.300 -0.107 0.000 1.469 80 M CA -0.088 55.129 55.300 -0.138 0.000 1.622 80 M CB -0.918 31.675 32.600 -0.011 0.000 1.098 80 M HN 0.174 nan 8.290 nan 0.000 0.568 81 F N 0.986 120.993 119.950 0.095 0.000 2.578 81 F HA 0.277 4.804 4.527 0.000 0.000 0.376 81 F C 1.625 177.464 175.800 0.065 0.000 1.085 81 F CA 0.854 58.903 58.000 0.082 0.000 1.260 81 F CB -0.020 39.016 39.000 0.061 0.000 1.095 81 F HN 0.789 nan 8.300 nan 0.000 0.573 82 G N 1.193 110.139 108.800 0.243 0.000 2.168 82 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 82 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 82 G C 0.211 175.171 174.900 0.101 0.000 0.977 82 G CA -0.162 45.026 45.100 0.147 0.000 0.659 82 G HN 0.988 nan 8.290 nan 0.000 0.533 83 C N 1.007 120.364 119.300 0.095 0.000 2.629 83 C HA 0.677 5.137 4.460 0.000 0.000 0.410 83 C C 1.578 176.599 174.990 0.052 0.000 1.339 83 C CA -0.103 58.955 59.018 0.067 0.000 1.810 83 C CB -0.287 27.489 27.740 0.060 0.000 2.549 83 C HN 0.493 nan 8.230 nan 0.000 0.589 84 R N 2.570 123.095 120.500 0.040 0.000 2.600 84 R HA 0.196 4.536 4.340 0.000 0.000 0.392 84 R C -0.770 175.544 176.300 0.023 0.000 1.032 84 R CA -0.258 55.856 56.100 0.024 0.000 1.139 84 R CB 0.233 30.543 30.300 0.016 0.000 1.400 84 R HN 0.686 nan 8.270 nan 0.000 0.566 85 D N 1.125 121.545 120.400 0.032 0.000 2.414 85 D HA 0.221 4.861 4.640 0.000 0.000 0.232 85 D C -1.878 174.445 176.300 0.038 0.000 1.070 85 D CA -2.440 51.579 54.000 0.032 0.000 0.839 85 D CB 2.143 42.963 40.800 0.033 0.000 1.079 85 D HN -0.188 nan 8.370 nan 0.000 0.521 86 P HA -0.119 nan 4.420 nan 0.000 0.216 86 P C 1.675 179.001 177.300 0.043 0.000 1.150 86 P CA 0.925 64.052 63.100 0.045 0.000 0.837 86 P CB 0.189 31.915 31.700 0.044 0.000 0.786 87 M N -0.943 118.679 119.600 0.036 0.000 2.159 87 M HA -0.166 4.314 4.480 0.000 0.000 0.263 87 M C 2.195 178.517 176.300 0.038 0.000 1.063 87 M CA 1.603 56.922 55.300 0.033 0.000 1.110 87 M CB -1.751 30.865 32.600 0.027 0.000 1.374 87 M HN 0.074 nan 8.290 nan 0.000 0.411 88 Q N -0.188 119.637 119.800 0.042 0.000 2.084 88 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 88 Q C 2.086 178.120 176.000 0.057 0.000 0.978 88 Q CA 1.601 57.434 55.803 0.050 0.000 0.844 88 Q CB 0.116 28.885 28.738 0.052 0.000 0.898 88 Q HN 0.351 nan 8.270 nan 0.000 0.426 89 V N 0.737 120.683 119.914 0.054 0.000 2.295 89 V HA -0.284 3.836 4.120 0.000 0.000 0.246 89 V C 2.234 178.352 176.094 0.041 0.000 1.049 89 V CA 1.591 63.923 62.300 0.053 0.000 1.024 89 V CB -0.579 31.277 31.823 0.055 0.000 0.648 89 V HN 0.396 nan 8.190 nan 0.000 0.447 90 L N -0.559 120.687 121.223 0.038 0.000 2.079 90 L HA -0.194 4.146 4.340 0.000 0.000 0.210 90 L C 2.807 179.684 176.870 0.013 0.000 1.081 90 L CA 1.672 56.527 54.840 0.026 0.000 0.752 90 L CB -0.614 41.462 42.059 0.029 0.000 0.896 90 L HN 0.247 nan 8.230 nan 0.000 0.433 91 R N -0.424 120.091 120.500 0.025 0.000 2.115 91 R HA -0.125 4.215 4.340 0.000 0.000 0.230 91 R C 2.188 178.506 176.300 0.030 0.000 1.111 91 R CA 0.840 56.956 56.100 0.026 0.000 0.976 91 R CB -0.112 30.212 30.300 0.040 0.000 0.870 91 R HN 0.325 nan 8.270 nan 0.000 0.445 92 E N 0.740 120.971 120.200 0.052 0.000 2.150 92 E HA -0.116 4.234 4.350 0.000 0.000 0.193 92 E C 2.009 178.552 176.600 -0.095 0.000 0.985 92 E CA 0.842 57.288 56.400 0.077 0.000 0.814 92 E CB -0.059 29.744 29.700 0.172 0.000 0.752 92 E HN 0.377 nan 8.360 nan 0.000 0.466 93 I N 0.432 120.948 120.570 -0.089 0.000 2.179 93 I HA -0.257 3.913 4.170 0.000 0.000 0.242 93 I C 2.385 178.394 176.117 -0.181 0.000 1.088 93 I CA 0.784 61.995 61.300 -0.149 0.000 1.357 93 I CB -0.337 37.617 38.000 -0.076 0.000 1.051 93 I HN -0.060 nan 8.210 nan 0.000 0.409 94 V N 1.090 120.937 119.914 -0.112 0.000 2.295 94 V HA -0.313 3.807 4.120 0.000 0.000 0.246 94 V C 2.739 178.747 176.094 -0.143 0.000 1.049 94 V CA 2.103 64.341 62.300 -0.103 0.000 1.024 94 V CB -1.043 30.750 31.823 -0.050 0.000 0.648 94 V HN 0.508 nan 8.190 nan 0.000 0.447 95 A N -1.134 121.613 122.820 -0.121 0.000 1.902 95 A HA -0.293 4.027 4.320 0.000 0.000 0.217 95 A C 2.426 179.771 177.584 -0.398 0.000 1.181 95 A CA 2.150 54.132 52.037 -0.093 0.000 0.623 95 A CB -1.181 17.903 19.000 0.140 0.000 0.818 95 A HN 0.623 nan 8.150 nan 0.000 0.443 96 C N -0.088 118.697 119.300 -0.857 0.000 2.453 96 C HA -0.092 4.368 4.460 0.000 0.000 0.277 96 C C 3.184 177.737 174.990 -0.728 0.000 1.262 96 C CA 2.228 60.313 59.018 -1.556 0.000 1.718 96 C CB -1.419 25.348 27.740 -1.621 0.000 2.031 96 C HN 0.738 nan 8.230 nan 0.000 0.480 97 T N -1.314 112.977 114.554 -0.439 0.000 2.915 97 T HA -0.155 4.195 4.350 0.000 0.000 0.269 97 T C 1.905 176.484 174.700 -0.202 0.000 1.071 97 T CA 1.603 63.550 62.100 -0.255 0.000 1.132 97 T CB -0.473 68.285 68.868 -0.185 0.000 0.878 97 T HN 0.696 nan 8.240 nan 0.000 0.479 98 K N 1.354 121.628 120.400 -0.211 0.000 2.031 98 K HA 0.133 4.453 4.320 0.000 0.000 0.205 98 K C 2.624 179.111 176.600 -0.188 0.000 1.049 98 K CA 1.054 57.247 56.287 -0.157 0.000 0.939 98 K CB -0.501 31.931 32.500 -0.114 0.000 0.717 98 K HN 0.392 nan 8.250 nan 0.000 0.438 99 A N 0.286 122.960 122.820 -0.244 0.000 1.969 99 A HA -0.028 4.292 4.320 0.000 0.000 0.218 99 A C 0.580 177.768 177.584 -0.661 0.000 1.169 99 A CA 0.888 52.709 52.037 -0.361 0.000 0.635 99 A CB -0.096 18.793 19.000 -0.185 0.000 0.810 99 A HN 0.278 nan 8.150 nan 0.000 0.445 100 F N -0.415 119.377 119.950 -0.263 0.000 2.531 100 F HA 0.310 4.837 4.527 0.000 0.000 0.333 100 F C -1.724 173.960 175.800 -0.194 0.000 1.292 100 F CA -1.765 56.097 58.000 -0.230 0.000 1.184 100 F CB 1.562 40.342 39.000 -0.366 0.000 1.426 100 F HN 0.085 nan 8.300 nan 0.000 0.559 101 P HA -0.088 nan 4.420 nan 0.000 0.226 101 P C 0.322 177.585 177.300 -0.061 0.000 1.153 101 P CA 1.250 64.308 63.100 -0.070 0.000 0.777 101 P CB 0.454 32.108 31.700 -0.078 0.000 0.794 102 D N -0.696 119.690 120.400 -0.023 0.000 2.402 102 D HA 0.251 4.891 4.640 0.000 0.000 0.216 102 D C 0.675 176.941 176.300 -0.058 0.000 1.128 102 D CA -0.019 53.956 54.000 -0.041 0.000 0.833 102 D CB 0.708 41.505 40.800 -0.006 0.000 0.971 102 D HN 0.117 nan 8.370 nan 0.000 0.503 103 A N 0.141 122.939 122.820 -0.038 0.000 2.294 103 A HA 0.501 4.821 4.320 0.000 0.000 0.330 103 A C -0.764 176.713 177.584 -0.178 0.000 1.133 103 A CA -0.493 51.515 52.037 -0.047 0.000 0.836 103 A CB 0.662 19.701 19.000 0.066 0.000 1.190 103 A HN -0.009 nan 8.150 nan 0.000 0.492 104 Y N 0.338 120.514 120.300 -0.207 0.000 2.377 104 Y HA 0.397 4.947 4.550 0.000 0.000 0.330 104 Y C 0.286 176.126 175.900 -0.100 0.000 1.108 104 Y CA 0.551 58.506 58.100 -0.243 0.000 1.308 104 Y CB 0.999 39.223 38.460 -0.394 0.000 1.216 104 Y HN 0.318 nan 8.280 nan 0.000 0.518 105 V N 4.889 124.891 119.914 0.147 0.000 2.638 105 V HA 0.595 4.715 4.120 0.000 0.000 0.306 105 V C -0.648 175.560 176.094 0.190 0.000 1.052 105 V CA -1.181 61.240 62.300 0.201 0.000 0.885 105 V CB 1.924 33.755 31.823 0.014 0.000 0.999 105 V HN 0.781 nan 8.190 nan 0.000 0.424 106 R N 3.694 124.322 120.500 0.213 0.000 2.686 106 R HA 0.833 5.173 4.340 0.000 0.000 0.286 106 R C -1.647 174.561 176.300 -0.153 0.000 0.969 106 R CA -0.880 55.202 56.100 -0.029 0.000 0.898 106 R CB 2.199 32.427 30.300 -0.120 0.000 1.183 106 R HN 0.547 nan 8.270 nan 0.000 0.456 107 L N 3.659 124.650 121.223 -0.386 0.000 2.276 107 L HA 0.498 4.838 4.340 0.000 0.000 0.286 107 L C -0.556 176.035 176.870 -0.465 0.000 1.061 107 L CA -0.341 54.238 54.840 -0.435 0.000 0.807 107 L CB 1.642 43.346 42.059 -0.593 0.000 1.177 107 L HN 0.660 nan 8.230 nan 0.000 0.429 108 V N 2.340 122.049 119.914 -0.342 0.000 3.126 108 V HA 1.068 5.188 4.120 0.000 0.000 0.314 108 V C -0.588 175.248 176.094 -0.431 0.000 1.138 108 V CA -0.213 61.842 62.300 -0.408 0.000 1.034 108 V CB 1.450 32.978 31.823 -0.491 0.000 1.075 108 V HN 1.160 nan 8.190 nan 0.000 0.442 109 A N 1.514 124.026 122.820 -0.513 0.000 2.486 109 A HA 0.914 5.234 4.320 0.000 0.000 0.300 109 A C -1.473 175.762 177.584 -0.582 0.000 1.048 109 A CA -0.442 51.346 52.037 -0.415 0.000 0.696 109 A CB 1.445 20.408 19.000 -0.062 0.000 1.278 109 A HN 0.849 nan 8.150 nan 0.000 0.405 110 F N 0.992 120.911 119.950 -0.052 0.000 2.480 110 F HA 0.508 5.035 4.527 0.000 0.000 0.329 110 F C 0.214 175.983 175.800 -0.052 0.000 1.091 110 F CA -0.583 57.372 58.000 -0.076 0.000 0.972 110 F CB 1.827 40.826 39.000 -0.002 0.000 1.150 110 F HN 0.556 nan 8.300 nan 0.000 0.467 111 D N 1.707 122.144 120.400 0.061 0.000 2.233 111 D HA 0.116 4.756 4.640 0.000 0.000 0.240 111 D C 0.502 176.896 176.300 0.157 0.000 1.074 111 D CA -0.386 53.678 54.000 0.106 0.000 0.838 111 D CB 0.890 41.655 40.800 -0.059 0.000 1.124 111 D HN 0.569 nan 8.370 nan 0.000 0.475 112 N N 3.231 122.044 118.700 0.188 0.000 2.373 112 N HA -0.110 4.630 4.740 0.000 0.000 0.181 112 N C 0.819 176.384 175.510 0.092 0.000 1.082 112 N CA 0.491 53.620 53.050 0.132 0.000 0.885 112 N CB 0.173 38.746 38.487 0.142 0.000 0.977 112 N HN 0.370 nan 8.380 nan 0.000 0.462 113 Q N 1.124 120.987 119.800 0.104 0.000 2.062 113 Q HA 0.089 4.430 4.340 0.000 0.000 0.196 113 Q C 1.379 177.414 176.000 0.058 0.000 0.967 113 Q CA 1.107 56.956 55.803 0.078 0.000 0.832 113 Q CB -0.049 28.744 28.738 0.091 0.000 0.899 113 Q HN 0.493 nan 8.270 nan 0.000 0.442 114 K N 0.720 121.156 120.400 0.059 0.000 2.365 114 K HA -0.027 4.293 4.320 0.000 0.000 0.197 114 K C 0.223 176.839 176.600 0.027 0.000 1.042 114 K CA -0.031 56.277 56.287 0.035 0.000 0.987 114 K CB 0.174 32.687 32.500 0.023 0.000 0.779 114 K HN 0.167 nan 8.250 nan 0.000 0.484 115 Q N 0.974 120.797 119.800 0.039 0.000 2.448 115 Q HA -0.194 4.146 4.340 0.000 0.000 0.356 115 Q C -1.647 174.371 176.000 0.031 0.000 1.430 115 Q CA 0.117 55.938 55.803 0.030 0.000 1.011 115 Q CB -0.919 27.826 28.738 0.011 0.000 1.203 115 Q HN 0.108 nan 8.270 nan 0.000 0.351 116 V N 1.548 121.496 119.914 0.057 0.000 3.077 116 V HA 0.289 4.409 4.120 0.000 0.000 0.299 116 V C -1.003 175.162 176.094 0.117 0.000 1.276 116 V CA -0.492 61.846 62.300 0.064 0.000 0.993 116 V CB 2.164 33.986 31.823 -0.002 0.000 1.076 116 V HN 0.527 nan 8.190 nan 0.000 0.434 117 Q N 2.963 122.859 119.800 0.160 0.000 2.274 117 Q HA 0.216 4.556 4.340 0.000 0.000 0.280 117 Q C 0.275 176.157 176.000 -0.198 0.000 1.047 117 Q CA 0.607 56.395 55.803 -0.026 0.000 0.907 117 Q CB 0.875 29.559 28.738 -0.090 0.000 1.171 117 Q HN 0.771 nan 8.270 nan 0.000 0.381 118 I N 4.205 124.552 120.570 -0.372 0.000 4.057 118 I HA 0.134 4.304 4.170 0.000 0.000 0.334 118 I C -0.520 175.332 176.117 -0.442 0.000 1.308 118 I CA 0.049 61.040 61.300 -0.516 0.000 1.125 118 I CB 0.568 37.959 38.000 -1.015 0.000 1.034 118 I HN 0.795 nan 8.210 nan 0.000 0.401 119 M N -1.259 118.141 119.600 -0.333 0.000 2.833 119 M HA 0.762 5.242 4.480 0.000 0.000 0.270 119 M C -0.906 175.298 176.300 -0.160 0.000 1.209 119 M CA -0.410 54.795 55.300 -0.158 0.000 0.826 119 M CB 1.497 34.113 32.600 0.027 0.000 1.657 119 M HN -0.200 nan 8.290 nan 0.000 0.492 120 G N 1.128 109.895 108.800 -0.056 0.000 2.498 120 G HA2 0.623 4.583 3.960 0.000 0.000 0.301 120 G HA3 0.623 4.583 3.960 0.000 0.000 0.301 120 G C -2.031 172.905 174.900 0.060 0.000 1.577 120 G CA -0.493 44.529 45.100 -0.129 0.000 0.868 120 G HN 1.817 nan 8.290 nan 0.000 0.599 121 F N -0.138 119.801 119.950 -0.018 0.000 2.703 121 F HA 0.750 5.277 4.527 0.000 0.000 0.308 121 F C -1.252 174.575 175.800 0.044 0.000 1.126 121 F CA -1.597 56.437 58.000 0.056 0.000 0.959 121 F CB 1.290 40.432 39.000 0.237 0.000 1.297 121 F HN 0.568 nan 8.300 nan 0.000 0.441 122 L N 2.889 124.246 121.223 0.224 0.000 2.455 122 L HA 0.465 4.805 4.340 0.000 0.000 0.272 122 L C 0.669 177.620 176.870 0.135 0.000 1.174 122 L CA 0.218 55.095 54.840 0.060 0.000 0.869 122 L CB 1.514 43.518 42.059 -0.092 0.000 1.130 122 L HN 0.817 nan 8.230 nan 0.000 0.474 123 V N 1.059 120.989 119.914 0.026 0.000 3.604 123 V HA 0.355 4.475 4.120 0.000 0.000 0.277 123 V C 0.157 176.236 176.094 -0.026 0.000 1.399 123 V CA 0.148 62.474 62.300 0.044 0.000 1.034 123 V CB -0.307 31.518 31.823 0.004 0.000 0.824 123 V HN 0.859 nan 8.190 nan 0.000 0.439 124 Q N 1.669 121.424 119.800 -0.075 0.000 2.320 124 Q HA 0.544 4.884 4.340 0.000 0.000 0.272 124 Q C -1.213 174.644 176.000 -0.238 0.000 1.023 124 Q CA -0.747 54.973 55.803 -0.138 0.000 0.855 124 Q CB 2.608 31.268 28.738 -0.130 0.000 1.367 124 Q HN 0.710 nan 8.270 nan 0.000 0.406 125 R N 2.002 122.297 120.500 -0.341 0.000 2.803 125 R HA 0.734 5.074 4.340 0.000 0.000 0.276 125 R C -2.675 173.325 176.300 -0.500 0.000 0.978 125 R CA -1.930 53.797 56.100 -0.622 0.000 0.939 125 R CB 1.240 31.183 30.300 -0.595 0.000 1.179 125 R HN 0.305 nan 8.270 nan 0.000 0.472 126 P HA -0.006 nan 4.420 nan 0.000 0.266 126 P C -0.282 176.924 177.300 -0.157 0.000 1.195 126 P CA -0.223 62.692 63.100 -0.309 0.000 0.768 126 P CB 0.605 32.136 31.700 -0.282 0.000 0.838 127 K N 0.661 121.013 120.400 -0.080 0.000 2.442 127 K HA -0.069 4.251 4.320 0.000 0.000 0.198 127 K C 1.119 177.743 176.600 0.039 0.000 1.042 127 K CA 1.472 57.757 56.287 -0.004 0.000 0.958 127 K CB -0.994 31.502 32.500 -0.008 0.000 0.766 127 K HN 0.524 nan 8.250 nan 0.000 0.474 128 T N -1.252 113.314 114.554 0.020 0.000 3.148 128 T HA 0.236 4.586 4.350 0.000 0.000 0.253 128 T C 0.939 175.697 174.700 0.097 0.000 1.134 128 T CA -0.105 62.022 62.100 0.046 0.000 1.051 128 T CB -0.015 68.870 68.868 0.028 0.000 0.959 128 T HN 0.227 nan 8.240 nan 0.000 0.525 129 A N 1.524 124.433 122.820 0.148 0.000 2.492 129 A HA 0.448 4.768 4.320 0.000 0.000 0.254 129 A C 1.115 178.894 177.584 0.324 0.000 1.091 129 A CA -0.458 51.751 52.037 0.287 0.000 0.768 129 A CB 0.059 19.262 19.000 0.339 0.000 1.028 129 A HN 0.503 nan 8.150 nan 0.000 0.498 130 R N 0.876 121.502 120.500 0.210 0.000 2.476 130 R HA 0.048 4.388 4.340 0.000 0.000 0.276 130 R C -0.285 176.032 176.300 0.028 0.000 0.941 130 R CA 0.443 56.568 56.100 0.041 0.000 1.088 130 R CB 0.504 30.816 30.300 0.021 0.000 1.216 130 R HN 0.877 nan 8.270 nan 0.000 0.533 131 D N 0.363 120.889 120.400 0.211 0.000 2.358 131 D HA -0.013 4.627 4.640 0.000 0.000 0.224 131 D C 0.140 176.585 176.300 0.241 0.000 1.123 131 D CA -0.245 53.863 54.000 0.180 0.000 0.833 131 D CB -0.281 40.639 40.800 0.201 0.000 0.946 131 D HN 0.154 nan 8.370 nan 0.000 0.505 132 F N -1.433 118.560 119.950 0.073 0.000 2.603 132 F HA 0.711 5.238 4.527 0.000 0.000 0.317 132 F C -0.750 175.049 175.800 -0.002 0.000 1.066 132 F CA -1.234 56.800 58.000 0.058 0.000 0.941 132 F CB 1.368 40.449 39.000 0.134 0.000 1.291 132 F HN -0.375 nan 8.300 nan 0.000 0.472 133 Q N 2.562 122.354 119.800 -0.013 0.000 2.306 133 Q HA 0.478 4.818 4.340 0.000 0.000 0.265 133 Q C -2.621 173.383 176.000 0.008 0.000 1.022 133 Q CA -2.137 53.583 55.803 -0.139 0.000 0.853 133 Q CB 2.002 30.631 28.738 -0.182 0.000 1.327 133 Q HN 0.479 nan 8.270 nan 0.000 0.449 134 P HA 0.067 nan 4.420 nan 0.000 0.271 134 P C 0.047 177.341 177.300 -0.010 0.000 1.218 134 P CA 0.093 63.209 63.100 0.028 0.000 0.780 134 P CB 0.700 32.394 31.700 -0.009 0.000 0.901 135 A N 3.598 126.432 122.820 0.024 0.000 1.940 135 A HA -0.269 4.051 4.320 0.000 0.000 0.221 135 A C 1.754 179.334 177.584 -0.007 0.000 1.190 135 A CA 2.327 54.377 52.037 0.021 0.000 0.647 135 A CB -1.373 17.661 19.000 0.056 0.000 0.821 135 A HN 0.763 nan 8.150 nan 0.000 0.457 136 N N -1.154 117.540 118.700 -0.011 0.000 2.515 136 N HA -0.043 4.697 4.740 0.000 0.000 0.185 136 N C 0.794 176.271 175.510 -0.054 0.000 1.109 136 N CA 0.885 53.924 53.050 -0.017 0.000 0.903 136 N CB -0.116 38.368 38.487 -0.006 0.000 0.969 136 N HN 0.473 nan 8.380 nan 0.000 0.450 137 K N 0.211 120.556 120.400 -0.093 0.000 2.414 137 K HA 0.264 4.584 4.320 0.000 0.000 0.204 137 K C 1.011 177.475 176.600 -0.227 0.000 1.026 137 K CA -0.269 55.939 56.287 -0.132 0.000 1.108 137 K CB 0.665 33.092 32.500 -0.121 0.000 0.855 137 K HN 0.164 nan 8.250 nan 0.000 0.517 138 R N 0.700 121.014 120.500 -0.309 0.000 2.148 138 R HA -0.008 4.332 4.340 0.000 0.000 0.223 138 R C 0.836 176.664 176.300 -0.787 0.000 1.088 138 R CA 0.702 56.409 56.100 -0.655 0.000 0.985 138 R CB 0.220 30.020 30.300 -0.832 0.000 0.880 138 R HN 0.048 nan 8.270 nan 0.000 0.451 139 S N -0.349 115.131 115.700 -0.366 0.000 2.568 139 S HA 0.600 5.070 4.470 0.000 0.000 0.293 139 S C -0.156 174.397 174.600 -0.078 0.000 1.089 139 S CA -0.948 57.163 58.200 -0.148 0.000 0.945 139 S CB 2.299 65.557 63.200 0.097 0.000 1.077 139 S HN 0.004 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.891 119.914 -0.039 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 140 V CB 0.000 31.796 31.823 -0.044 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556