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 2vdh_1_L 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 0.000 176.364 176.300 0.106 0.000 1.140 2 M CA 0.000 55.345 55.300 0.075 0.000 0.988 2 M CB 0.000 32.651 32.600 0.085 0.000 1.302 3 V N 1.718 121.690 119.914 0.096 0.000 2.370 3 V HA 0.314 4.434 4.120 0.001 0.000 0.283 3 V C -0.587 175.599 176.094 0.153 0.000 1.023 3 V CA -0.364 62.007 62.300 0.119 0.000 0.857 3 V CB 1.660 33.523 31.823 0.068 0.000 0.985 3 V HN 0.832 nan 8.190 nan 0.000 0.443 4 W N 4.470 125.781 121.300 0.019 0.000 2.381 4 W HA 0.109 4.769 4.660 0.000 0.000 0.321 4 W C 0.533 177.061 176.519 0.014 0.000 1.407 4 W CA 0.227 57.587 57.345 0.024 0.000 1.274 4 W CB 1.097 30.581 29.460 0.040 0.000 1.310 4 W HN 0.597 nan 8.180 nan 0.000 0.551 5 T N 8.014 122.361 114.554 -0.346 0.000 2.851 5 T HA 0.135 4.485 4.350 0.001 0.000 0.298 5 T C -1.042 173.581 174.700 -0.128 0.000 0.977 5 T CA -1.323 60.654 62.100 -0.204 0.000 1.126 5 T CB 1.303 70.032 68.868 -0.232 0.000 0.916 5 T HN 0.386 nan 8.240 nan 0.000 0.529 6 P HA 0.168 nan 4.420 nan 0.000 0.251 6 P C -0.213 177.075 177.300 -0.020 0.000 1.223 6 P CA 0.029 63.140 63.100 0.019 0.000 0.796 6 P CB 0.233 31.957 31.700 0.040 0.000 1.068 7 V N 1.252 121.134 119.914 -0.053 0.000 2.394 7 V HA 0.213 4.333 4.120 0.001 0.000 0.282 7 V C 0.441 176.492 176.094 -0.072 0.000 1.031 7 V CA -0.650 61.618 62.300 -0.054 0.000 0.881 7 V CB -0.229 31.562 31.823 -0.054 0.000 0.982 7 V HN 0.141 nan 8.190 nan 0.000 0.451 8 N N 3.605 122.273 118.700 -0.053 0.000 2.699 8 N HA -0.243 4.497 4.740 0.001 0.000 0.256 8 N C 0.335 175.816 175.510 -0.049 0.000 0.993 8 N CA 0.888 53.911 53.050 -0.045 0.000 0.759 8 N CB -0.794 37.655 38.487 -0.063 0.000 0.906 8 N HN 0.880 nan 8.380 nan 0.000 0.541 9 N N 0.132 118.810 118.700 -0.035 0.000 2.553 9 N HA 0.038 4.779 4.740 0.001 0.000 0.298 9 N C -0.799 174.736 175.510 0.042 0.000 1.596 9 N CA -0.411 52.618 53.050 -0.034 0.000 0.910 9 N CB 0.362 38.765 38.487 -0.139 0.000 1.336 9 N HN 0.135 nan 8.380 nan 0.000 0.497 10 K N 0.881 121.327 120.400 0.076 0.000 2.295 10 K HA 0.187 4.507 4.320 0.001 0.000 0.270 10 K C 0.275 176.998 176.600 0.205 0.000 1.011 10 K CA 0.181 56.504 56.287 0.060 0.000 0.953 10 K CB 1.027 33.464 32.500 -0.106 0.000 0.956 10 K HN 0.217 nan 8.250 nan 0.000 0.477 11 M N 1.103 120.810 119.600 0.178 0.000 2.852 11 M HA 0.382 4.862 4.480 0.001 0.000 0.301 11 M C -0.215 176.219 176.300 0.223 0.000 1.229 11 M CA -0.501 54.936 55.300 0.229 0.000 0.832 11 M CB 0.579 33.300 32.600 0.202 0.000 1.726 11 M HN 0.501 nan 8.290 nan 0.000 0.497 12 F N 0.576 120.637 119.950 0.185 0.000 2.556 12 F HA 0.210 4.738 4.527 0.001 0.000 0.384 12 F C 0.272 176.113 175.800 0.069 0.000 1.493 12 F CA -0.037 58.035 58.000 0.119 0.000 1.119 12 F CB 0.494 39.557 39.000 0.106 0.000 1.280 12 F HN 0.527 nan 8.300 nan 0.000 0.525 13 E N -0.968 119.321 120.200 0.148 0.000 3.365 13 E HA -0.248 4.102 4.350 0.001 0.000 0.286 13 E C 0.038 176.692 176.600 0.091 0.000 1.466 13 E CA 1.206 57.648 56.400 0.069 0.000 1.995 13 E CB -1.096 28.586 29.700 -0.030 0.000 1.981 13 E HN 0.186 nan 8.360 nan 0.000 0.495 14 T N 1.047 115.575 114.554 -0.044 0.000 2.866 14 T HA 0.204 4.555 4.350 0.001 0.000 0.293 14 T C 0.946 175.573 174.700 -0.122 0.000 1.005 14 T CA 1.294 63.247 62.100 -0.244 0.000 1.162 14 T CB -0.575 67.980 68.868 -0.522 0.000 0.968 14 T HN 0.447 nan 8.240 nan 0.000 0.530 15 F N 0.056 120.076 119.950 0.116 0.000 2.544 15 F HA -0.310 4.217 4.527 0.001 0.000 0.389 15 F C 1.986 177.873 175.800 0.145 0.000 0.588 15 F CA 0.426 58.476 58.000 0.083 0.000 1.461 15 F CB -2.140 36.837 39.000 -0.038 0.000 1.995 15 F HN 0.666 nan 8.300 nan 0.000 0.282 16 S N -0.937 114.985 115.700 0.370 0.000 2.555 16 S HA -0.067 4.404 4.470 0.001 0.000 0.230 16 S C 0.907 175.647 174.600 0.233 0.000 0.978 16 S CA 0.959 59.339 58.200 0.300 0.000 0.934 16 S CB -0.365 63.017 63.200 0.303 0.000 0.766 16 S HN 0.522 nan 8.310 nan 0.000 0.533 17 Y N 1.334 121.753 120.300 0.199 0.000 2.457 17 Y HA 0.496 5.047 4.550 0.000 0.000 0.263 17 Y C 0.848 176.849 175.900 0.169 0.000 1.164 17 Y CA -0.630 57.590 58.100 0.201 0.000 1.274 17 Y CB 0.005 38.562 38.460 0.162 0.000 1.097 17 Y HN 0.220 nan 8.280 nan 0.000 0.523 18 L N 0.525 121.904 121.223 0.260 0.000 2.400 18 L HA 0.401 4.741 4.340 0.001 0.000 0.264 18 L C -2.001 174.928 176.870 0.098 0.000 1.061 18 L CA -2.274 52.657 54.840 0.153 0.000 0.799 18 L CB 0.340 42.459 42.059 0.101 0.000 1.240 18 L HN -0.147 nan 8.230 nan 0.000 0.461 19 P HA 0.133 nan 4.420 nan 0.000 0.269 19 P C -2.477 174.831 177.300 0.013 0.000 1.209 19 P CA -0.818 62.302 63.100 0.034 0.000 0.776 19 P CB -0.427 31.280 31.700 0.012 0.000 0.876 20 P HA 0.018 nan 4.420 nan 0.000 0.264 20 P C -0.200 177.081 177.300 -0.031 0.000 1.183 20 P CA 0.320 63.425 63.100 0.008 0.000 0.763 20 P CB 0.222 31.932 31.700 0.017 0.000 0.807 21 L N 2.512 123.700 121.223 -0.058 0.000 2.499 21 L HA 0.065 4.406 4.340 0.001 0.000 0.273 21 L C 1.487 178.320 176.870 -0.061 0.000 1.195 21 L CA 0.074 54.849 54.840 -0.109 0.000 0.882 21 L CB -0.222 41.729 42.059 -0.180 0.000 1.133 21 L HN 0.501 nan 8.230 nan 0.000 0.483 22 T N -1.806 112.707 114.554 -0.068 0.000 2.788 22 T HA 0.067 4.418 4.350 0.001 0.000 0.287 22 T C 0.869 175.549 174.700 -0.034 0.000 1.007 22 T CA -0.817 61.258 62.100 -0.043 0.000 1.005 22 T CB 1.167 70.010 68.868 -0.043 0.000 1.012 22 T HN 0.511 nan 8.240 nan 0.000 0.530 23 D N -0.185 120.204 120.400 -0.019 0.000 2.178 23 D HA -0.104 4.537 4.640 0.001 0.000 0.201 23 D C 1.783 178.078 176.300 -0.008 0.000 0.980 23 D CA 1.168 55.165 54.000 -0.006 0.000 0.842 23 D CB -0.035 40.763 40.800 -0.004 0.000 0.948 23 D HN 0.850 nan 8.370 nan 0.000 0.472 24 E N 0.566 120.753 120.200 -0.021 0.000 2.152 24 E HA -0.154 4.197 4.350 0.001 0.000 0.192 24 E C 1.880 178.454 176.600 -0.042 0.000 0.983 24 E CA 0.631 57.016 56.400 -0.024 0.000 0.818 24 E CB 0.207 29.891 29.700 -0.027 0.000 0.758 24 E HN 0.275 nan 8.360 nan 0.000 0.467 25 Q N 0.051 119.809 119.800 -0.071 0.000 2.123 25 Q HA -0.078 4.262 4.340 0.001 0.000 0.199 25 Q C 2.240 178.163 176.000 -0.128 0.000 0.966 25 Q CA 1.084 56.810 55.803 -0.128 0.000 0.845 25 Q CB 0.081 28.709 28.738 -0.184 0.000 0.907 25 Q HN 0.367 nan 8.270 nan 0.000 0.439 26 I N 0.610 121.143 120.570 -0.062 0.000 2.179 26 I HA -0.281 3.889 4.170 0.001 0.000 0.242 26 I C 2.423 178.595 176.117 0.091 0.000 1.088 26 I CA 0.957 62.284 61.300 0.044 0.000 1.357 26 I CB -0.416 37.654 38.000 0.118 0.000 1.051 26 I HN 0.161 nan 8.210 nan 0.000 0.409 27 A N 0.852 123.702 122.820 0.050 0.000 1.917 27 A HA -0.249 4.071 4.320 0.001 0.000 0.219 27 A C 2.539 180.156 177.584 0.055 0.000 1.182 27 A CA 2.144 54.212 52.037 0.052 0.000 0.633 27 A CB -0.934 18.083 19.000 0.028 0.000 0.819 27 A HN 0.456 nan 8.150 nan 0.000 0.448 28 A N -1.318 121.514 122.820 0.020 0.000 1.933 28 A HA -0.179 4.141 4.320 0.001 0.000 0.218 28 A C 2.115 179.742 177.584 0.073 0.000 1.175 28 A CA 1.661 53.710 52.037 0.020 0.000 0.628 28 A CB -0.430 18.547 19.000 -0.038 0.000 0.814 28 A HN 0.524 nan 8.150 nan 0.000 0.444 29 Q N -0.299 119.546 119.800 0.074 0.000 2.119 29 Q HA -0.081 4.259 4.340 0.001 0.000 0.201 29 Q C 2.323 178.513 176.000 0.317 0.000 0.972 29 Q CA 1.516 57.441 55.803 0.203 0.000 0.847 29 Q CB -0.751 28.095 28.738 0.179 0.000 0.903 29 Q HN 0.503 nan 8.270 nan 0.000 0.433 30 V N 1.791 121.851 119.914 0.244 0.000 2.343 30 V HA -0.228 3.893 4.120 0.001 0.000 0.247 30 V C 1.688 177.875 176.094 0.155 0.000 1.051 30 V CA 1.908 64.325 62.300 0.195 0.000 1.036 30 V CB -0.562 31.345 31.823 0.139 0.000 0.654 30 V HN 0.209 nan 8.190 nan 0.000 0.451 31 D N -0.925 119.556 120.400 0.135 0.000 2.149 31 D HA -0.213 4.428 4.640 0.001 0.000 0.198 31 D C 1.919 178.292 176.300 0.122 0.000 0.990 31 D CA 1.472 55.532 54.000 0.102 0.000 0.839 31 D CB -0.296 40.555 40.800 0.084 0.000 0.948 31 D HN 0.583 nan 8.370 nan 0.000 0.460 32 Y N 1.021 121.355 120.300 0.057 0.000 2.242 32 Y HA -0.096 4.455 4.550 0.000 0.000 0.291 32 Y C 2.086 178.016 175.900 0.051 0.000 1.137 32 Y CA 0.982 59.116 58.100 0.056 0.000 1.181 32 Y CB -0.293 38.244 38.460 0.129 0.000 0.989 32 Y HN -0.068 nan 8.280 nan 0.000 0.527 33 I N -1.290 119.365 120.570 0.142 0.000 2.142 33 I HA -0.313 3.857 4.170 0.001 0.000 0.240 33 I C 2.229 178.304 176.117 -0.071 0.000 1.078 33 I CA 1.397 62.780 61.300 0.139 0.000 1.343 33 I CB -0.631 37.507 38.000 0.229 0.000 1.046 33 I HN 0.028 nan 8.210 nan 0.000 0.405 34 V N 0.995 120.889 119.914 -0.034 0.000 2.358 34 V HA -0.262 3.859 4.120 0.001 0.000 0.246 34 V C 2.670 178.672 176.094 -0.154 0.000 1.047 34 V CA 1.925 64.189 62.300 -0.060 0.000 1.035 34 V CB -0.993 30.827 31.823 -0.006 0.000 0.658 34 V HN 0.502 nan 8.190 nan 0.000 0.452 35 A N -0.107 122.604 122.820 -0.181 0.000 2.070 35 A HA -0.187 4.134 4.320 0.001 0.000 0.220 35 A C 1.940 179.299 177.584 -0.375 0.000 1.159 35 A CA 1.735 53.645 52.037 -0.212 0.000 0.656 35 A CB -0.491 18.423 19.000 -0.145 0.000 0.800 35 A HN 0.622 nan 8.150 nan 0.000 0.453 36 N N -1.216 117.091 118.700 -0.655 0.000 2.280 36 N HA 0.118 4.859 4.740 0.001 0.000 0.192 36 N C 1.036 176.020 175.510 -0.876 0.000 1.109 36 N CA 0.852 53.280 53.050 -1.037 0.000 0.855 36 N CB 0.483 37.670 38.487 -2.168 0.000 0.974 36 N HN 0.582 nan 8.380 nan 0.000 0.482 37 G N 0.716 109.223 108.800 -0.488 0.000 2.143 37 G HA2 -0.204 3.757 3.960 0.001 0.000 0.248 37 G HA3 -0.204 3.757 3.960 0.001 0.000 0.248 37 G C -0.140 174.729 174.900 -0.052 0.000 0.991 37 G CA -0.158 44.811 45.100 -0.217 0.000 0.689 37 G HN 0.192 nan 8.290 nan 0.000 0.522 38 W N -0.456 120.835 121.300 -0.014 0.000 2.141 38 W HA 0.673 5.333 4.660 0.001 0.000 0.354 38 W C 0.813 177.352 176.519 0.033 0.000 1.297 38 W CA -1.395 55.958 57.345 0.012 0.000 1.380 38 W CB 0.151 29.595 29.460 -0.026 0.000 1.168 38 W HN 0.059 nan 8.180 nan 0.000 0.639 39 I N 3.648 124.410 120.570 0.321 0.000 2.306 39 I HA 0.161 4.332 4.170 0.001 0.000 0.288 39 I C -2.045 174.127 176.117 0.092 0.000 1.036 39 I CA -1.973 59.442 61.300 0.192 0.000 1.221 39 I CB 0.753 38.895 38.000 0.237 0.000 1.385 39 I HN -0.200 nan 8.210 nan 0.000 0.472 40 P HA 0.140 nan 4.420 nan 0.000 0.275 40 P C -0.772 176.510 177.300 -0.029 0.000 1.228 40 P CA -0.352 62.741 63.100 -0.013 0.000 0.786 40 P CB 0.941 32.654 31.700 0.021 0.000 0.927 41 C N 3.683 122.946 119.300 -0.063 0.000 3.082 41 C HA 0.575 5.035 4.460 0.001 0.000 0.324 41 C C -1.294 173.712 174.990 0.027 0.000 1.210 41 C CA -0.558 58.478 59.018 0.030 0.000 1.366 41 C CB 0.379 28.210 27.740 0.153 0.000 1.756 41 C HN 0.446 nan 8.230 nan 0.000 0.485 42 L N 4.006 125.319 121.223 0.149 0.000 2.317 42 L HA 0.658 4.998 4.340 0.001 0.000 0.281 42 L C -0.097 176.950 176.870 0.296 0.000 1.024 42 L CA -0.078 54.864 54.840 0.169 0.000 0.810 42 L CB 1.491 43.645 42.059 0.157 0.000 1.240 42 L HN 0.658 nan 8.230 nan 0.000 0.427 43 E N 2.534 122.899 120.200 0.274 0.000 2.312 43 E HA 0.643 4.993 4.350 0.001 0.000 0.267 43 E C -1.510 175.419 176.600 0.548 0.000 0.894 43 E CA -0.669 55.950 56.400 0.364 0.000 0.773 43 E CB 2.811 32.671 29.700 0.266 0.000 1.241 43 E HN 0.383 nan 8.360 nan 0.000 0.432 44 F N -0.642 119.477 119.950 0.281 0.000 2.613 44 F HA 0.904 5.432 4.527 0.001 0.000 0.310 44 F C -1.336 174.275 175.800 -0.316 0.000 1.085 44 F CA -1.093 56.925 58.000 0.029 0.000 0.945 44 F CB 1.493 40.405 39.000 -0.147 0.000 1.298 44 F HN 0.478 nan 8.300 nan 0.000 0.455 45 A N 1.607 124.056 122.820 -0.618 0.000 2.520 45 A HA 0.579 4.899 4.320 0.001 0.000 0.298 45 A C -0.947 176.424 177.584 -0.356 0.000 1.051 45 A CA -0.823 50.749 52.037 -0.775 0.000 0.690 45 A CB 1.234 19.265 19.000 -1.615 0.000 1.281 45 A HN 1.000 nan 8.150 nan 0.000 0.402 46 E N 1.591 121.678 120.200 -0.189 0.000 2.422 46 E HA 0.420 4.770 4.350 0.001 0.000 0.260 46 E C 1.151 177.753 176.600 0.003 0.000 1.108 46 E CA -0.041 56.337 56.400 -0.037 0.000 0.943 46 E CB 0.772 30.473 29.700 0.003 0.000 0.961 46 E HN 0.862 nan 8.360 nan 0.000 0.443 47 A N 2.799 125.698 122.820 0.132 0.000 1.927 47 A HA -0.277 4.043 4.320 0.001 0.000 0.220 47 A C 1.589 179.255 177.584 0.137 0.000 1.185 47 A CA 2.133 54.325 52.037 0.258 0.000 0.639 47 A CB -0.741 18.408 19.000 0.249 0.000 0.820 47 A HN 0.762 nan 8.150 nan 0.000 0.451 48 D N -0.631 119.817 120.400 0.081 0.000 2.348 48 D HA -0.028 4.613 4.640 0.001 0.000 0.216 48 D C 1.059 177.375 176.300 0.027 0.000 0.970 48 D CA 0.802 54.842 54.000 0.066 0.000 0.889 48 D CB 0.033 40.865 40.800 0.054 0.000 0.912 48 D HN 0.374 nan 8.370 nan 0.000 0.524 49 K N -0.126 120.244 120.400 -0.049 0.000 2.455 49 K HA 0.353 4.673 4.320 0.001 0.000 0.206 49 K C 1.058 177.546 176.600 -0.186 0.000 1.027 49 K CA -0.121 56.109 56.287 -0.095 0.000 1.113 49 K CB 1.413 33.829 32.500 -0.140 0.000 0.850 49 K HN -0.040 nan 8.250 nan 0.000 0.503 50 A N 0.159 122.851 122.820 -0.213 0.000 1.911 50 A HA 0.087 4.407 4.320 0.001 0.000 0.212 50 A C 0.385 177.859 177.584 -0.182 0.000 1.189 50 A CA 0.744 52.557 52.037 -0.373 0.000 0.639 50 A CB -0.059 18.430 19.000 -0.852 0.000 0.839 50 A HN 0.181 nan 8.150 nan 0.000 0.449 51 Y N -1.235 119.048 120.300 -0.028 0.000 2.361 51 Y HA 0.450 5.001 4.550 0.000 0.000 0.332 51 Y C 0.543 176.420 175.900 -0.037 0.000 1.101 51 Y CA -0.950 57.097 58.100 -0.089 0.000 1.137 51 Y CB 1.263 39.643 38.460 -0.133 0.000 1.207 51 Y HN -0.086 nan 8.280 nan 0.000 0.463 52 V N 3.731 123.696 119.914 0.085 0.000 2.726 52 V HA -0.036 4.085 4.120 0.001 0.000 0.304 52 V C 0.213 176.350 176.094 0.073 0.000 1.115 52 V CA 1.094 63.407 62.300 0.022 0.000 1.264 52 V CB -0.250 31.484 31.823 -0.148 0.000 0.867 52 V HN 0.917 nan 8.190 nan 0.000 0.498 53 S N 4.313 120.080 115.700 0.111 0.000 2.794 53 S HA 0.551 5.022 4.470 0.001 0.000 0.299 53 S C -0.023 174.674 174.600 0.163 0.000 1.179 53 S CA -0.801 57.471 58.200 0.121 0.000 0.838 53 S CB 1.965 65.220 63.200 0.092 0.000 1.206 53 S HN 0.561 nan 8.310 nan 0.000 0.523 54 N N 0.494 119.268 118.700 0.123 0.000 2.159 54 N HA 0.081 4.822 4.740 0.001 0.000 0.217 54 N C 1.333 176.862 175.510 0.031 0.000 1.223 54 N CA 0.400 53.514 53.050 0.107 0.000 0.896 54 N CB 0.182 38.715 38.487 0.077 0.000 1.064 54 N HN 0.821 nan 8.380 nan 0.000 0.518 55 E N 0.915 121.134 120.200 0.032 0.000 2.171 55 E HA -0.119 4.232 4.350 0.001 0.000 0.197 55 E C 0.922 177.466 176.600 -0.093 0.000 0.997 55 E CA 1.164 57.554 56.400 -0.017 0.000 0.810 55 E CB -0.364 29.342 29.700 0.010 0.000 0.738 55 E HN -0.020 nan 8.360 nan 0.000 0.467 56 S N 1.119 116.764 115.700 -0.092 0.000 2.447 56 S HA 0.080 4.551 4.470 0.001 0.000 0.233 56 S C 1.977 176.091 174.600 -0.811 0.000 1.006 56 S CA 0.747 58.789 58.200 -0.264 0.000 0.957 56 S CB -0.160 63.005 63.200 -0.059 0.000 0.773 56 S HN 0.548 nan 8.310 nan 0.000 0.507 57 A N 1.250 123.564 122.820 -0.843 0.000 2.178 57 A HA 0.057 4.378 4.320 0.001 0.000 0.218 57 A C 1.855 179.068 177.584 -0.619 0.000 1.157 57 A CA 0.545 51.885 52.037 -1.161 0.000 0.689 57 A CB -0.654 18.054 19.000 -0.487 0.000 0.787 57 A HN 0.546 nan 8.150 nan 0.000 0.465 58 I N -0.791 119.553 120.570 -0.376 0.000 2.423 58 I HA -0.231 3.939 4.170 0.001 0.000 0.254 58 I C 2.084 178.111 176.117 -0.149 0.000 1.151 58 I CA 1.152 62.337 61.300 -0.192 0.000 1.421 58 I CB -0.063 37.864 38.000 -0.121 0.000 1.079 58 I HN 0.335 nan 8.210 nan 0.000 0.431 59 R N -0.442 119.932 120.500 -0.209 0.000 2.310 59 R HA 0.149 4.489 4.340 0.001 0.000 0.202 59 R C 0.216 176.615 176.300 0.164 0.000 0.933 59 R CA -0.042 56.039 56.100 -0.030 0.000 1.054 59 R CB 0.034 30.336 30.300 0.003 0.000 0.985 59 R HN 0.234 nan 8.270 nan 0.000 0.489 60 F N -0.181 119.709 119.950 -0.100 0.000 2.377 60 F HA 0.298 4.825 4.527 0.000 0.000 0.328 60 F C 1.710 177.466 175.800 -0.073 0.000 1.094 60 F CA -1.257 56.677 58.000 -0.110 0.000 1.093 60 F CB 0.898 39.807 39.000 -0.152 0.000 1.214 60 F HN 0.004 nan 8.300 nan 0.000 0.518 61 G N 0.180 109.052 108.800 0.120 0.000 2.679 61 G HA2 0.025 3.986 3.960 0.001 0.000 0.202 61 G HA3 0.025 3.986 3.960 0.001 0.000 0.202 61 G C -0.239 174.695 174.900 0.057 0.000 1.566 61 G CA -0.500 44.630 45.100 0.050 0.000 1.074 61 G HN 0.518 nan 8.290 nan 0.000 0.564 62 S N 0.592 116.300 115.700 0.013 0.000 3.812 62 S HA 0.289 4.759 4.470 0.001 0.000 0.195 62 S C 0.552 175.143 174.600 -0.014 0.000 1.460 62 S CA -0.211 57.997 58.200 0.014 0.000 1.052 62 S CB 0.099 63.301 63.200 0.004 0.000 1.385 62 S HN 0.877 nan 8.310 nan 0.000 0.490 63 V N -1.202 118.695 119.914 -0.029 0.000 2.991 63 V HA 0.288 4.408 4.120 0.001 0.000 0.355 63 V C 1.178 177.217 176.094 -0.091 0.000 1.384 63 V CA -0.080 62.147 62.300 -0.122 0.000 1.171 63 V CB -0.270 31.389 31.823 -0.275 0.000 1.190 63 V HN 0.541 nan 8.190 nan 0.000 0.540 64 S N -1.184 114.561 115.700 0.074 0.000 2.562 64 S HA 0.058 4.528 4.470 0.001 0.000 0.221 64 S C 0.892 175.512 174.600 0.033 0.000 0.975 64 S CA 0.254 58.554 58.200 0.166 0.000 0.918 64 S CB -0.859 62.451 63.200 0.184 0.000 0.772 64 S HN 0.615 nan 8.310 nan 0.000 0.531 65 C N 2.577 121.875 119.300 -0.004 0.000 2.419 65 C HA 0.163 4.623 4.460 0.001 0.000 0.398 65 C C 1.464 176.424 174.990 -0.049 0.000 1.498 65 C CA -0.054 58.948 59.018 -0.027 0.000 1.494 65 C CB -2.019 25.715 27.740 -0.010 0.000 2.485 65 C HN 0.814 nan 8.230 nan 0.000 0.608 66 L N 1.993 123.151 121.223 -0.109 0.000 4.001 66 L HA -0.243 4.098 4.340 0.001 0.000 0.413 66 L C -0.037 176.720 176.870 -0.187 0.000 1.185 66 L CA 0.467 55.248 54.840 -0.098 0.000 0.963 66 L CB -1.690 40.387 42.059 0.029 0.000 1.976 66 L HN 0.836 nan 8.230 nan 0.000 0.939 67 Y N 0.155 120.185 120.300 -0.450 0.000 2.331 67 Y HA 0.607 5.158 4.550 0.001 0.000 0.338 67 Y C -0.276 175.257 175.900 -0.611 0.000 0.992 67 Y CA -0.580 57.346 58.100 -0.290 0.000 1.121 67 Y CB 0.823 39.296 38.460 0.021 0.000 1.184 67 Y HN 0.010 nan 8.280 nan 0.000 0.469 68 Y N 3.592 123.534 120.300 -0.596 0.000 2.470 68 Y HA 0.268 4.819 4.550 0.001 0.000 0.341 68 Y C -0.418 175.158 175.900 -0.540 0.000 1.021 68 Y CA -1.473 56.407 58.100 -0.366 0.000 1.025 68 Y CB 1.307 39.663 38.460 -0.173 0.000 1.266 68 Y HN 0.558 nan 8.280 nan 0.000 0.448 69 D N 2.397 122.751 120.400 -0.078 0.000 2.357 69 D HA 0.076 4.716 4.640 0.001 0.000 0.242 69 D C 0.030 176.353 176.300 0.039 0.000 1.153 69 D CA 0.469 54.470 54.000 0.000 0.000 0.918 69 D CB 0.594 41.465 40.800 0.118 0.000 1.181 69 D HN 0.700 nan 8.370 nan 0.000 0.435 70 N N 0.432 119.175 118.700 0.070 0.000 2.850 70 N HA -0.198 4.542 4.740 0.001 0.000 0.249 70 N C 0.941 176.533 175.510 0.137 0.000 1.060 70 N CA 0.588 53.717 53.050 0.132 0.000 0.825 70 N CB -0.857 37.706 38.487 0.127 0.000 1.132 70 N HN 0.485 nan 8.380 nan 0.000 0.564 71 R N -0.542 119.947 120.500 -0.019 0.000 2.062 71 R HA 0.003 4.343 4.340 0.001 0.000 0.229 71 R C 0.162 176.391 176.300 -0.119 0.000 1.128 71 R CA 0.942 56.949 56.100 -0.155 0.000 0.960 71 R CB -0.112 30.008 30.300 -0.300 0.000 0.855 71 R HN 0.190 nan 8.270 nan 0.000 0.432 72 Y N -0.074 120.264 120.300 0.063 0.000 2.526 72 Y HA -0.105 4.445 4.550 0.000 0.000 0.330 72 Y C 0.420 176.495 175.900 0.292 0.000 1.156 72 Y CA -0.231 57.929 58.100 0.100 0.000 1.419 72 Y CB 0.145 38.642 38.460 0.062 0.000 1.250 72 Y HN 0.018 nan 8.280 nan 0.000 0.540 73 W N 0.543 121.894 121.300 0.086 0.000 2.767 73 W HA 0.462 5.122 4.660 0.000 0.000 0.375 73 W C -0.313 176.118 176.519 -0.146 0.000 1.461 73 W CA -1.384 55.925 57.345 -0.060 0.000 1.415 73 W CB 0.293 29.705 29.460 -0.080 0.000 1.581 73 W HN 0.153 nan 8.180 nan 0.000 0.672 74 T N 2.399 116.839 114.554 -0.191 0.000 2.806 74 T HA 0.306 4.657 4.350 0.001 0.000 0.290 74 T C 0.062 174.559 174.700 -0.338 0.000 0.966 74 T CA -0.550 61.286 62.100 -0.440 0.000 1.060 74 T CB 0.506 68.825 68.868 -0.915 0.000 0.927 74 T HN 0.234 nan 8.240 nan 0.000 0.485 75 M N 4.383 123.945 119.600 -0.063 0.000 2.200 75 M HA 0.194 4.674 4.480 0.001 0.000 0.355 75 M C -0.458 176.044 176.300 0.336 0.000 1.283 75 M CA -0.468 54.915 55.300 0.139 0.000 1.124 75 M CB 0.540 33.203 32.600 0.105 0.000 1.625 75 M HN 0.720 nan 8.290 nan 0.000 0.463 76 W N 8.619 130.108 121.300 0.316 0.000 2.387 76 W HA 0.207 4.867 4.660 0.000 0.000 0.310 76 W C -0.115 176.520 176.519 0.194 0.000 1.181 76 W CA -0.219 57.342 57.345 0.359 0.000 1.333 76 W CB 0.485 30.122 29.460 0.293 0.000 1.286 76 W HN 0.925 nan 8.180 nan 0.000 0.455 77 K N 1.919 122.111 120.400 -0.346 0.000 1.692 77 K HA -0.307 4.013 4.320 0.001 0.000 0.132 77 K C -0.292 176.268 176.600 -0.066 0.000 1.028 77 K CA 1.643 57.748 56.287 -0.303 0.000 0.304 77 K CB -1.362 30.883 32.500 -0.425 0.000 0.686 77 K HN 0.536 nan 8.250 nan 0.000 0.815 78 L N 1.062 122.269 121.223 -0.027 0.000 2.350 78 L HA 0.480 4.821 4.340 0.001 0.000 0.260 78 L C -2.450 174.391 176.870 -0.049 0.000 1.015 78 L CA -2.309 52.539 54.840 0.013 0.000 0.821 78 L CB 1.943 44.040 42.059 0.064 0.000 1.370 78 L HN 0.300 nan 8.230 nan 0.000 0.416 79 P HA 0.097 nan 4.420 nan 0.000 0.266 79 P C -0.703 176.228 177.300 -0.616 0.000 1.195 79 P CA 0.195 63.057 63.100 -0.397 0.000 0.768 79 P CB 0.331 31.645 31.700 -0.644 0.000 0.838 80 M N 2.791 122.196 119.600 -0.325 0.000 3.422 80 M HA 0.215 4.696 4.480 0.001 0.000 0.248 80 M C -0.467 175.756 176.300 -0.129 0.000 1.433 80 M CA -0.182 55.023 55.300 -0.157 0.000 1.592 80 M CB -0.840 31.749 32.600 -0.019 0.000 1.078 80 M HN 0.166 nan 8.290 nan 0.000 0.578 81 F N 0.952 120.959 119.950 0.094 0.000 2.572 81 F HA 0.286 4.814 4.527 0.000 0.000 0.370 81 F C 1.634 177.473 175.800 0.065 0.000 1.103 81 F CA 0.896 58.944 58.000 0.081 0.000 1.286 81 F CB -0.008 39.029 39.000 0.061 0.000 1.105 81 F HN 0.801 nan 8.300 nan 0.000 0.583 82 G N 0.977 109.921 108.800 0.240 0.000 2.168 82 G HA2 -0.343 3.617 3.960 0.001 0.000 0.263 82 G HA3 -0.343 3.617 3.960 0.001 0.000 0.263 82 G C 0.280 175.239 174.900 0.098 0.000 0.977 82 G CA -0.125 45.062 45.100 0.144 0.000 0.659 82 G HN 1.023 nan 8.290 nan 0.000 0.533 83 C N 0.706 120.061 119.300 0.092 0.000 2.629 83 C HA 0.704 5.164 4.460 0.001 0.000 0.410 83 C C 1.541 176.560 174.990 0.049 0.000 1.339 83 C CA 0.067 59.123 59.018 0.064 0.000 1.810 83 C CB -0.235 27.538 27.740 0.055 0.000 2.549 83 C HN 0.503 nan 8.230 nan 0.000 0.589 84 R N 2.191 122.714 120.500 0.038 0.000 2.600 84 R HA 0.232 4.572 4.340 0.001 0.000 0.392 84 R C -0.931 175.382 176.300 0.022 0.000 1.032 84 R CA -0.136 55.978 56.100 0.023 0.000 1.139 84 R CB 0.233 30.545 30.300 0.020 0.000 1.400 84 R HN 0.745 nan 8.270 nan 0.000 0.566 85 D N 0.382 120.800 120.400 0.030 0.000 2.469 85 D HA 0.228 4.869 4.640 0.001 0.000 0.251 85 D C -2.012 174.309 176.300 0.035 0.000 1.173 85 D CA -2.410 51.607 54.000 0.029 0.000 0.882 85 D CB 2.043 42.861 40.800 0.030 0.000 1.129 85 D HN -0.225 nan 8.370 nan 0.000 0.549 86 P HA -0.127 nan 4.420 nan 0.000 0.218 86 P C 1.710 179.034 177.300 0.041 0.000 1.148 86 P CA 0.905 64.031 63.100 0.043 0.000 0.822 86 P CB 0.159 31.885 31.700 0.042 0.000 0.784 87 M N -0.957 118.664 119.600 0.034 0.000 2.159 87 M HA -0.165 4.315 4.480 0.001 0.000 0.263 87 M C 2.197 178.518 176.300 0.035 0.000 1.063 87 M CA 1.610 56.929 55.300 0.031 0.000 1.110 87 M CB -1.629 30.986 32.600 0.026 0.000 1.374 87 M HN 0.098 nan 8.290 nan 0.000 0.411 88 Q N -0.177 119.647 119.800 0.040 0.000 2.124 88 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 88 Q C 2.045 178.077 176.000 0.054 0.000 0.977 88 Q CA 1.503 57.334 55.803 0.048 0.000 0.850 88 Q CB 0.145 28.912 28.738 0.049 0.000 0.901 88 Q HN 0.351 nan 8.270 nan 0.000 0.429 89 V N 0.818 120.762 119.914 0.051 0.000 2.307 89 V HA -0.283 3.837 4.120 0.001 0.000 0.245 89 V C 2.253 178.369 176.094 0.037 0.000 1.045 89 V CA 1.531 63.861 62.300 0.050 0.000 1.024 89 V CB -0.573 31.280 31.823 0.051 0.000 0.651 89 V HN 0.380 nan 8.190 nan 0.000 0.449 90 L N -0.543 120.701 121.223 0.035 0.000 2.079 90 L HA -0.197 4.143 4.340 0.001 0.000 0.210 90 L C 2.812 179.688 176.870 0.009 0.000 1.081 90 L CA 1.680 56.533 54.840 0.022 0.000 0.752 90 L CB -0.617 41.457 42.059 0.026 0.000 0.896 90 L HN 0.241 nan 8.230 nan 0.000 0.433 91 R N -0.397 120.116 120.500 0.022 0.000 2.092 91 R HA -0.125 4.215 4.340 0.001 0.000 0.231 91 R C 2.218 178.535 176.300 0.028 0.000 1.119 91 R CA 0.947 57.062 56.100 0.024 0.000 0.970 91 R CB -0.154 30.169 30.300 0.038 0.000 0.864 91 R HN 0.346 nan 8.270 nan 0.000 0.440 92 E N 0.744 120.974 120.200 0.051 0.000 2.106 92 E HA -0.129 4.222 4.350 0.001 0.000 0.192 92 E C 2.051 178.584 176.600 -0.111 0.000 0.984 92 E CA 0.860 57.303 56.400 0.072 0.000 0.806 92 E CB -0.104 29.705 29.700 0.183 0.000 0.750 92 E HN 0.373 nan 8.360 nan 0.000 0.458 93 I N 0.585 121.096 120.570 -0.098 0.000 2.163 93 I HA -0.266 3.904 4.170 0.001 0.000 0.243 93 I C 2.416 178.418 176.117 -0.191 0.000 1.085 93 I CA 0.832 62.037 61.300 -0.157 0.000 1.347 93 I CB -0.351 37.601 38.000 -0.080 0.000 1.044 93 I HN -0.065 nan 8.210 nan 0.000 0.408 94 V N 1.035 120.876 119.914 -0.121 0.000 2.287 94 V HA -0.326 3.794 4.120 0.001 0.000 0.248 94 V C 2.714 178.713 176.094 -0.158 0.000 1.053 94 V CA 2.122 64.355 62.300 -0.112 0.000 1.027 94 V CB -1.082 30.707 31.823 -0.057 0.000 0.646 94 V HN 0.517 nan 8.190 nan 0.000 0.447 95 A N -1.030 121.704 122.820 -0.143 0.000 1.902 95 A HA -0.286 4.034 4.320 0.001 0.000 0.217 95 A C 2.439 179.748 177.584 -0.458 0.000 1.181 95 A CA 2.100 54.062 52.037 -0.124 0.000 0.623 95 A CB -1.187 17.887 19.000 0.123 0.000 0.818 95 A HN 0.632 nan 8.150 nan 0.000 0.443 96 C N -0.014 118.721 119.300 -0.943 0.000 2.453 96 C HA -0.102 4.358 4.460 0.001 0.000 0.277 96 C C 3.190 177.741 174.990 -0.732 0.000 1.262 96 C CA 2.328 60.377 59.018 -1.614 0.000 1.718 96 C CB -1.466 25.254 27.740 -1.700 0.000 2.031 96 C HN 0.737 nan 8.230 nan 0.000 0.480 97 T N -1.134 113.152 114.554 -0.446 0.000 2.915 97 T HA -0.196 4.155 4.350 0.001 0.000 0.269 97 T C 1.877 176.449 174.700 -0.213 0.000 1.071 97 T CA 1.822 63.768 62.100 -0.258 0.000 1.132 97 T CB -0.521 68.235 68.868 -0.186 0.000 0.878 97 T HN 0.753 nan 8.240 nan 0.000 0.479 98 K N 1.389 121.652 120.400 -0.228 0.000 2.025 98 K HA 0.144 4.464 4.320 0.001 0.000 0.207 98 K C 2.614 179.084 176.600 -0.215 0.000 1.049 98 K CA 1.046 57.228 56.287 -0.176 0.000 0.933 98 K CB -0.570 31.851 32.500 -0.132 0.000 0.714 98 K HN 0.382 nan 8.250 nan 0.000 0.438 99 A N 0.214 122.858 122.820 -0.293 0.000 1.930 99 A HA -0.007 4.313 4.320 0.001 0.000 0.217 99 A C 0.585 177.716 177.584 -0.755 0.000 1.175 99 A CA 0.861 52.627 52.037 -0.452 0.000 0.627 99 A CB -0.145 18.654 19.000 -0.336 0.000 0.815 99 A HN 0.302 nan 8.150 nan 0.000 0.443 100 F N -0.339 119.457 119.950 -0.256 0.000 2.449 100 F HA 0.307 4.835 4.527 0.001 0.000 0.329 100 F C -1.686 174.001 175.800 -0.188 0.000 1.245 100 F CA -1.822 56.043 58.000 -0.224 0.000 1.193 100 F CB 1.445 40.231 39.000 -0.357 0.000 1.425 100 F HN 0.097 nan 8.300 nan 0.000 0.544 101 P HA -0.104 nan 4.420 nan 0.000 0.223 101 P C 0.340 177.604 177.300 -0.060 0.000 1.151 101 P CA 1.309 64.367 63.100 -0.070 0.000 0.787 101 P CB 0.431 32.084 31.700 -0.078 0.000 0.788 102 D N -0.684 119.702 120.400 -0.022 0.000 2.402 102 D HA 0.254 4.895 4.640 0.001 0.000 0.216 102 D C 0.662 176.928 176.300 -0.057 0.000 1.128 102 D CA -0.014 53.962 54.000 -0.041 0.000 0.833 102 D CB 0.631 41.428 40.800 -0.004 0.000 0.971 102 D HN 0.120 nan 8.370 nan 0.000 0.503 103 A N 0.168 122.966 122.820 -0.037 0.000 2.306 103 A HA 0.495 4.815 4.320 0.001 0.000 0.330 103 A C -0.765 176.722 177.584 -0.162 0.000 1.146 103 A CA -0.507 51.507 52.037 -0.039 0.000 0.827 103 A CB 0.674 19.718 19.000 0.073 0.000 1.178 103 A HN -0.007 nan 8.150 nan 0.000 0.490 104 Y N 0.458 120.639 120.300 -0.198 0.000 2.442 104 Y HA 0.390 4.941 4.550 0.001 0.000 0.330 104 Y C 0.291 176.141 175.900 -0.083 0.000 1.129 104 Y CA 0.577 58.541 58.100 -0.226 0.000 1.365 104 Y CB 0.977 39.201 38.460 -0.393 0.000 1.233 104 Y HN 0.315 nan 8.280 nan 0.000 0.529 105 V N 5.061 125.082 119.914 0.180 0.000 2.588 105 V HA 0.572 4.693 4.120 0.001 0.000 0.304 105 V C -0.586 175.638 176.094 0.217 0.000 1.042 105 V CA -1.159 61.279 62.300 0.230 0.000 0.877 105 V CB 1.863 33.707 31.823 0.034 0.000 0.996 105 V HN 0.778 nan 8.190 nan 0.000 0.425 106 R N 3.789 124.429 120.500 0.234 0.000 2.750 106 R HA 0.844 5.184 4.340 0.001 0.000 0.281 106 R C -1.568 174.641 176.300 -0.152 0.000 0.972 106 R CA -0.888 55.193 56.100 -0.033 0.000 0.912 106 R CB 2.220 32.424 30.300 -0.161 0.000 1.187 106 R HN 0.538 nan 8.270 nan 0.000 0.464 107 L N 3.399 124.393 121.223 -0.381 0.000 2.275 107 L HA 0.482 4.822 4.340 0.001 0.000 0.288 107 L C -0.537 176.057 176.870 -0.461 0.000 1.046 107 L CA -0.382 54.203 54.840 -0.424 0.000 0.805 107 L CB 1.654 43.364 42.059 -0.582 0.000 1.193 107 L HN 0.665 nan 8.230 nan 0.000 0.426 108 V N 2.316 122.024 119.914 -0.344 0.000 3.126 108 V HA 1.073 5.194 4.120 0.001 0.000 0.314 108 V C -0.584 175.241 176.094 -0.449 0.000 1.138 108 V CA -0.195 61.853 62.300 -0.419 0.000 1.034 108 V CB 1.460 32.984 31.823 -0.498 0.000 1.075 108 V HN 1.163 nan 8.190 nan 0.000 0.442 109 A N 1.231 123.717 122.820 -0.557 0.000 2.520 109 A HA 0.903 5.223 4.320 0.001 0.000 0.298 109 A C -1.509 175.700 177.584 -0.624 0.000 1.051 109 A CA -0.436 51.330 52.037 -0.452 0.000 0.690 109 A CB 1.456 20.404 19.000 -0.086 0.000 1.281 109 A HN 0.849 nan 8.150 nan 0.000 0.402 110 F N 0.992 120.916 119.950 -0.043 0.000 2.480 110 F HA 0.528 5.055 4.527 0.000 0.000 0.329 110 F C 0.201 175.969 175.800 -0.053 0.000 1.091 110 F CA -0.576 57.384 58.000 -0.067 0.000 0.972 110 F CB 1.857 40.861 39.000 0.007 0.000 1.150 110 F HN 0.541 nan 8.300 nan 0.000 0.467 111 D N 1.810 122.252 120.400 0.069 0.000 2.303 111 D HA 0.115 4.755 4.640 0.001 0.000 0.236 111 D C 0.394 176.784 176.300 0.149 0.000 1.068 111 D CA -0.367 53.686 54.000 0.088 0.000 0.830 111 D CB 0.856 41.589 40.800 -0.113 0.000 1.109 111 D HN 0.587 nan 8.370 nan 0.000 0.496 112 N N 3.208 122.020 118.700 0.185 0.000 2.353 112 N HA -0.100 4.640 4.740 0.001 0.000 0.185 112 N C 0.789 176.353 175.510 0.091 0.000 1.098 112 N CA 0.480 53.609 53.050 0.131 0.000 0.872 112 N CB 0.235 38.808 38.487 0.143 0.000 0.970 112 N HN 0.378 nan 8.380 nan 0.000 0.467 113 Q N 1.006 120.868 119.800 0.103 0.000 2.089 113 Q HA 0.121 4.462 4.340 0.001 0.000 0.195 113 Q C 1.318 177.354 176.000 0.060 0.000 0.963 113 Q CA 0.955 56.806 55.803 0.079 0.000 0.834 113 Q CB 0.023 28.818 28.738 0.095 0.000 0.906 113 Q HN 0.471 nan 8.270 nan 0.000 0.452 114 K N 0.826 121.262 120.400 0.061 0.000 2.365 114 K HA -0.030 4.291 4.320 0.001 0.000 0.197 114 K C 0.251 176.868 176.600 0.028 0.000 1.042 114 K CA -0.045 56.264 56.287 0.036 0.000 0.987 114 K CB 0.143 32.655 32.500 0.020 0.000 0.779 114 K HN 0.161 nan 8.250 nan 0.000 0.484 115 Q N 0.982 120.806 119.800 0.039 0.000 2.448 115 Q HA -0.203 4.138 4.340 0.001 0.000 0.356 115 Q C -1.608 174.412 176.000 0.034 0.000 1.430 115 Q CA 0.131 55.953 55.803 0.033 0.000 1.011 115 Q CB -0.902 27.844 28.738 0.013 0.000 1.203 115 Q HN 0.115 nan 8.270 nan 0.000 0.351 116 V N 1.252 121.201 119.914 0.058 0.000 3.147 116 V HA 0.296 4.417 4.120 0.001 0.000 0.299 116 V C -1.010 175.152 176.094 0.114 0.000 1.302 116 V CA -0.569 61.769 62.300 0.065 0.000 1.015 116 V CB 2.181 34.004 31.823 -0.001 0.000 1.086 116 V HN 0.507 nan 8.190 nan 0.000 0.437 117 Q N 2.630 122.519 119.800 0.149 0.000 2.311 117 Q HA 0.241 4.581 4.340 0.001 0.000 0.272 117 Q C 0.012 175.894 176.000 -0.197 0.000 1.012 117 Q CA 0.459 56.250 55.803 -0.020 0.000 0.891 117 Q CB 1.054 29.757 28.738 -0.058 0.000 1.201 117 Q HN 0.745 nan 8.270 nan 0.000 0.391 118 I N 3.983 124.337 120.570 -0.360 0.000 4.181 118 I HA 0.145 4.315 4.170 0.001 0.000 0.331 118 I C -0.591 175.292 176.117 -0.390 0.000 1.312 118 I CA 0.110 61.116 61.300 -0.490 0.000 1.146 118 I CB 0.713 38.115 38.000 -0.997 0.000 1.074 118 I HN 0.793 nan 8.210 nan 0.000 0.402 119 M N -1.449 117.975 119.600 -0.294 0.000 2.773 119 M HA 0.821 5.301 4.480 0.001 0.000 0.270 119 M C -0.703 175.507 176.300 -0.150 0.000 1.238 119 M CA -0.435 54.789 55.300 -0.125 0.000 0.832 119 M CB 1.504 34.148 32.600 0.074 0.000 1.672 119 M HN -0.202 nan 8.290 nan 0.000 0.480 120 G N 0.924 109.694 108.800 -0.050 0.000 2.443 120 G HA2 0.611 4.571 3.960 0.001 0.000 0.303 120 G HA3 0.611 4.571 3.960 0.001 0.000 0.303 120 G C -1.985 172.937 174.900 0.036 0.000 1.613 120 G CA -0.515 44.500 45.100 -0.142 0.000 0.879 120 G HN 1.806 nan 8.290 nan 0.000 0.632 121 F N -0.213 119.719 119.950 -0.031 0.000 2.719 121 F HA 0.759 5.287 4.527 0.001 0.000 0.309 121 F C -1.422 174.393 175.800 0.025 0.000 1.138 121 F CA -1.602 56.421 58.000 0.038 0.000 0.943 121 F CB 1.264 40.391 39.000 0.212 0.000 1.304 121 F HN 0.567 nan 8.300 nan 0.000 0.445 122 L N 2.751 124.103 121.223 0.215 0.000 2.410 122 L HA 0.497 4.837 4.340 0.001 0.000 0.273 122 L C 0.652 177.598 176.870 0.127 0.000 1.152 122 L CA 0.122 54.989 54.840 0.045 0.000 0.855 122 L CB 1.565 43.550 42.059 -0.123 0.000 1.129 122 L HN 0.805 nan 8.230 nan 0.000 0.463 123 V N 1.137 121.065 119.914 0.023 0.000 3.635 123 V HA 0.328 4.449 4.120 0.001 0.000 0.266 123 V C 0.244 176.321 176.094 -0.028 0.000 1.316 123 V CA 0.189 62.514 62.300 0.041 0.000 1.060 123 V CB -0.311 31.515 31.823 0.007 0.000 0.820 123 V HN 0.848 nan 8.190 nan 0.000 0.447 124 Q N 1.560 121.318 119.800 -0.070 0.000 2.340 124 Q HA 0.575 4.915 4.340 0.001 0.000 0.276 124 Q C -1.055 174.806 176.000 -0.231 0.000 1.048 124 Q CA -0.830 54.893 55.803 -0.132 0.000 0.832 124 Q CB 2.670 31.334 28.738 -0.125 0.000 1.373 124 Q HN 0.673 nan 8.270 nan 0.000 0.409 125 R N 2.765 123.065 120.500 -0.334 0.000 2.750 125 R HA 0.672 5.013 4.340 0.001 0.000 0.281 125 R C -2.666 173.337 176.300 -0.496 0.000 0.972 125 R CA -1.736 53.996 56.100 -0.613 0.000 0.912 125 R CB 1.632 31.595 30.300 -0.563 0.000 1.187 125 R HN 0.374 nan 8.270 nan 0.000 0.464 126 P HA 0.013 nan 4.420 nan 0.000 0.266 126 P C -0.516 176.685 177.300 -0.165 0.000 1.195 126 P CA -0.097 62.816 63.100 -0.312 0.000 0.768 126 P CB 0.835 32.361 31.700 -0.290 0.000 0.838 127 K N 0.678 121.027 120.400 -0.086 0.000 2.283 127 K HA -0.074 4.246 4.320 0.001 0.000 0.202 127 K C 1.672 178.290 176.600 0.029 0.000 1.048 127 K CA 1.753 58.030 56.287 -0.017 0.000 0.948 127 K CB -0.380 32.110 32.500 -0.017 0.000 0.742 127 K HN 0.628 nan 8.250 nan 0.000 0.458 128 T N -1.679 112.884 114.554 0.016 0.000 3.113 128 T HA 0.190 4.540 4.350 0.001 0.000 0.256 128 T C 0.713 175.470 174.700 0.095 0.000 1.131 128 T CA -0.122 62.006 62.100 0.046 0.000 1.074 128 T CB 0.015 68.903 68.868 0.033 0.000 0.944 128 T HN 0.063 nan 8.240 nan 0.000 0.516 129 A N 1.641 124.538 122.820 0.129 0.000 2.524 129 A HA 0.434 4.755 4.320 0.001 0.000 0.250 129 A C 0.988 178.761 177.584 0.315 0.000 1.078 129 A CA -0.415 51.773 52.037 0.251 0.000 0.761 129 A CB -0.017 19.150 19.000 0.278 0.000 1.012 129 A HN 0.522 nan 8.150 nan 0.000 0.500 130 R N 1.228 121.865 120.500 0.227 0.000 2.629 130 R HA 0.080 4.420 4.340 0.001 0.000 0.408 130 R C -0.572 175.771 176.300 0.072 0.000 1.057 130 R CA 0.263 56.416 56.100 0.090 0.000 1.119 130 R CB 0.548 30.871 30.300 0.038 0.000 1.403 130 R HN 0.858 nan 8.270 nan 0.000 0.576 131 D N 0.184 120.717 120.400 0.222 0.000 2.424 131 D HA 0.015 4.656 4.640 0.001 0.000 0.220 131 D C 0.128 176.570 176.300 0.237 0.000 1.150 131 D CA -0.332 53.772 54.000 0.174 0.000 0.831 131 D CB -0.220 40.689 40.800 0.180 0.000 0.981 131 D HN 0.151 nan 8.370 nan 0.000 0.500 132 F N -1.093 118.907 119.950 0.083 0.000 2.620 132 F HA 0.737 5.264 4.527 0.000 0.000 0.320 132 F C -1.024 174.781 175.800 0.008 0.000 1.069 132 F CA -1.090 56.954 58.000 0.073 0.000 0.953 132 F CB 1.454 40.548 39.000 0.157 0.000 1.322 132 F HN -0.356 nan 8.300 nan 0.000 0.479 133 Q N 2.502 122.244 119.800 -0.096 0.000 2.365 133 Q HA 0.464 4.804 4.340 0.001 0.000 0.269 133 Q C -2.726 173.245 176.000 -0.048 0.000 1.061 133 Q CA -2.119 53.544 55.803 -0.233 0.000 0.816 133 Q CB 2.277 30.885 28.738 -0.216 0.000 1.325 133 Q HN 0.472 nan 8.270 nan 0.000 0.446 134 P HA 0.051 nan 4.420 nan 0.000 0.272 134 P C 0.148 177.440 177.300 -0.014 0.000 1.223 134 P CA 0.145 63.265 63.100 0.032 0.000 0.784 134 P CB 0.736 32.431 31.700 -0.009 0.000 0.923 135 A N 3.856 126.691 122.820 0.025 0.000 1.929 135 A HA -0.281 4.040 4.320 0.001 0.000 0.221 135 A C 1.749 179.320 177.584 -0.022 0.000 1.211 135 A CA 2.402 54.446 52.037 0.013 0.000 0.657 135 A CB -1.523 17.508 19.000 0.052 0.000 0.827 135 A HN 0.779 nan 8.150 nan 0.000 0.462 136 N N -1.228 117.459 118.700 -0.021 0.000 2.515 136 N HA -0.053 4.687 4.740 0.001 0.000 0.185 136 N C 0.835 176.304 175.510 -0.069 0.000 1.109 136 N CA 0.794 53.827 53.050 -0.029 0.000 0.903 136 N CB -0.070 38.408 38.487 -0.014 0.000 0.969 136 N HN 0.480 nan 8.380 nan 0.000 0.450 137 K N 0.425 120.761 120.400 -0.107 0.000 2.399 137 K HA 0.219 4.539 4.320 0.001 0.000 0.204 137 K C 1.200 177.656 176.600 -0.241 0.000 1.023 137 K CA -0.233 55.965 56.287 -0.147 0.000 1.127 137 K CB 0.528 32.943 32.500 -0.141 0.000 0.856 137 K HN 0.116 nan 8.250 nan 0.000 0.514 138 R N 0.759 121.069 120.500 -0.317 0.000 2.148 138 R HA -0.024 4.316 4.340 0.001 0.000 0.223 138 R C 0.856 176.705 176.300 -0.753 0.000 1.088 138 R CA 0.829 56.536 56.100 -0.655 0.000 0.985 138 R CB 0.292 30.096 30.300 -0.828 0.000 0.880 138 R HN 0.060 nan 8.270 nan 0.000 0.451 139 S N -0.869 114.622 115.700 -0.349 0.000 2.568 139 S HA 0.625 5.095 4.470 0.001 0.000 0.293 139 S C -0.233 174.318 174.600 -0.081 0.000 1.089 139 S CA -0.918 57.193 58.200 -0.148 0.000 0.945 139 S CB 2.171 65.421 63.200 0.083 0.000 1.077 139 S HN -0.012 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.890 119.914 -0.041 0.000 2.409 140 V HA 0.000 4.120 4.120 0.001 0.000 0.244 140 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 140 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556