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_J 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 0.000 176.362 176.300 0.104 0.000 1.140 2 M CA 0.000 55.344 55.300 0.074 0.000 0.988 2 M CB 0.000 32.651 32.600 0.084 0.000 1.302 3 V N 1.651 121.621 119.914 0.093 0.000 2.370 3 V HA 0.342 4.463 4.120 0.001 0.000 0.283 3 V C -0.645 175.542 176.094 0.154 0.000 1.023 3 V CA -0.379 61.990 62.300 0.116 0.000 0.857 3 V CB 1.799 33.661 31.823 0.065 0.000 0.985 3 V HN 0.828 nan 8.190 nan 0.000 0.443 4 W N 4.303 125.615 121.300 0.019 0.000 2.368 4 W HA 0.150 4.811 4.660 0.001 0.000 0.316 4 W C 0.489 177.017 176.519 0.015 0.000 1.375 4 W CA 0.102 57.462 57.345 0.025 0.000 1.261 4 W CB 1.213 30.698 29.460 0.042 0.000 1.298 4 W HN 0.592 nan 8.180 nan 0.000 0.539 5 T N 8.025 122.378 114.554 -0.334 0.000 2.851 5 T HA 0.121 4.471 4.350 0.001 0.000 0.298 5 T C -0.983 173.653 174.700 -0.107 0.000 0.977 5 T CA -1.297 60.686 62.100 -0.195 0.000 1.126 5 T CB 1.273 70.000 68.868 -0.235 0.000 0.916 5 T HN 0.382 nan 8.240 nan 0.000 0.529 6 P HA 0.145 nan 4.420 nan 0.000 0.251 6 P C -0.120 177.172 177.300 -0.013 0.000 1.223 6 P CA 0.068 63.184 63.100 0.027 0.000 0.796 6 P CB 0.227 31.952 31.700 0.041 0.000 1.068 7 V N 1.347 121.234 119.914 -0.046 0.000 2.439 7 V HA 0.199 4.320 4.120 0.001 0.000 0.282 7 V C 0.464 176.520 176.094 -0.064 0.000 1.039 7 V CA -0.617 61.654 62.300 -0.048 0.000 0.913 7 V CB -0.298 31.496 31.823 -0.048 0.000 0.983 7 V HN 0.149 nan 8.190 nan 0.000 0.460 8 N N 3.534 122.207 118.700 -0.045 0.000 2.699 8 N HA -0.243 4.498 4.740 0.001 0.000 0.256 8 N C 0.326 175.815 175.510 -0.036 0.000 0.993 8 N CA 0.884 53.913 53.050 -0.035 0.000 0.759 8 N CB -0.820 37.636 38.487 -0.051 0.000 0.906 8 N HN 0.875 nan 8.380 nan 0.000 0.541 9 N N 0.067 118.752 118.700 -0.025 0.000 2.571 9 N HA 0.036 4.777 4.740 0.001 0.000 0.298 9 N C -0.806 174.729 175.510 0.042 0.000 1.671 9 N CA -0.391 52.645 53.050 -0.022 0.000 0.900 9 N CB 0.369 38.788 38.487 -0.114 0.000 1.365 9 N HN 0.136 nan 8.380 nan 0.000 0.493 10 K N 0.819 121.257 120.400 0.064 0.000 2.355 10 K HA 0.186 4.506 4.320 0.001 0.000 0.270 10 K C 0.222 176.925 176.600 0.172 0.000 1.003 10 K CA 0.173 56.476 56.287 0.027 0.000 0.957 10 K CB 0.996 33.395 32.500 -0.169 0.000 0.939 10 K HN 0.195 nan 8.250 nan 0.000 0.482 11 M N 1.097 120.780 119.600 0.137 0.000 2.852 11 M HA 0.368 4.848 4.480 0.001 0.000 0.301 11 M C -0.257 176.159 176.300 0.193 0.000 1.229 11 M CA -0.525 54.891 55.300 0.193 0.000 0.832 11 M CB 0.733 33.431 32.600 0.163 0.000 1.726 11 M HN 0.504 nan 8.290 nan 0.000 0.497 12 F N 0.614 120.666 119.950 0.170 0.000 2.677 12 F HA 0.211 4.738 4.527 0.001 0.000 0.388 12 F C 0.367 176.206 175.800 0.066 0.000 1.400 12 F CA 0.006 58.075 58.000 0.116 0.000 1.162 12 F CB 0.481 39.542 39.000 0.102 0.000 1.135 12 F HN 0.535 nan 8.300 nan 0.000 0.516 13 E N -1.024 119.261 120.200 0.142 0.000 3.295 13 E HA -0.245 4.106 4.350 0.001 0.000 0.276 13 E C 0.026 176.679 176.600 0.088 0.000 1.444 13 E CA 1.189 57.629 56.400 0.067 0.000 1.960 13 E CB -1.135 28.543 29.700 -0.037 0.000 1.995 13 E HN 0.168 nan 8.360 nan 0.000 0.507 14 T N 1.158 115.683 114.554 -0.049 0.000 2.822 14 T HA 0.212 4.562 4.350 0.001 0.000 0.288 14 T C 0.940 175.561 174.700 -0.131 0.000 0.991 14 T CA 1.286 63.239 62.100 -0.245 0.000 1.176 14 T CB -0.608 67.963 68.868 -0.495 0.000 0.951 14 T HN 0.447 nan 8.240 nan 0.000 0.526 15 F N 0.115 120.131 119.950 0.111 0.000 2.544 15 F HA -0.312 4.216 4.527 0.002 0.000 0.389 15 F C 2.005 177.891 175.800 0.144 0.000 0.588 15 F CA 0.429 58.477 58.000 0.080 0.000 1.461 15 F CB -2.093 36.886 39.000 -0.035 0.000 1.995 15 F HN 0.670 nan 8.300 nan 0.000 0.282 16 S N -0.827 115.094 115.700 0.368 0.000 2.522 16 S HA -0.074 4.396 4.470 0.001 0.000 0.227 16 S C 0.994 175.729 174.600 0.225 0.000 0.986 16 S CA 0.965 59.342 58.200 0.294 0.000 0.929 16 S CB -0.383 62.994 63.200 0.294 0.000 0.769 16 S HN 0.510 nan 8.310 nan 0.000 0.529 17 Y N 1.427 121.845 120.300 0.198 0.000 2.490 17 Y HA 0.483 5.033 4.550 0.001 0.000 0.281 17 Y C 0.919 176.920 175.900 0.168 0.000 1.174 17 Y CA -0.478 57.741 58.100 0.199 0.000 1.295 17 Y CB -0.090 38.464 38.460 0.156 0.000 1.062 17 Y HN 0.232 nan 8.280 nan 0.000 0.522 18 L N 0.503 121.880 121.223 0.258 0.000 2.400 18 L HA 0.386 4.727 4.340 0.001 0.000 0.264 18 L C -1.959 174.971 176.870 0.101 0.000 1.061 18 L CA -2.284 52.647 54.840 0.152 0.000 0.799 18 L CB 0.446 42.562 42.059 0.094 0.000 1.240 18 L HN -0.140 nan 8.230 nan 0.000 0.461 19 P HA 0.120 nan 4.420 nan 0.000 0.267 19 P C -2.477 174.835 177.300 0.021 0.000 1.200 19 P CA -0.802 62.321 63.100 0.038 0.000 0.772 19 P CB -0.474 31.235 31.700 0.013 0.000 0.855 20 P HA 0.018 nan 4.420 nan 0.000 0.265 20 P C -0.196 177.093 177.300 -0.017 0.000 1.187 20 P CA 0.349 63.461 63.100 0.020 0.000 0.766 20 P CB 0.249 31.966 31.700 0.029 0.000 0.820 21 L N 2.457 123.659 121.223 -0.035 0.000 2.455 21 L HA 0.107 4.447 4.340 0.001 0.000 0.272 21 L C 1.464 178.308 176.870 -0.044 0.000 1.174 21 L CA -0.042 54.747 54.840 -0.085 0.000 0.869 21 L CB 0.039 42.016 42.059 -0.137 0.000 1.130 21 L HN 0.503 nan 8.230 nan 0.000 0.474 22 T N -1.841 112.680 114.554 -0.055 0.000 2.754 22 T HA 0.064 4.415 4.350 0.001 0.000 0.286 22 T C 0.880 175.567 174.700 -0.022 0.000 0.997 22 T CA -0.801 61.280 62.100 -0.032 0.000 0.982 22 T CB 1.146 69.993 68.868 -0.035 0.000 1.027 22 T HN 0.512 nan 8.240 nan 0.000 0.529 23 D N -0.162 120.233 120.400 -0.009 0.000 2.178 23 D HA -0.108 4.533 4.640 0.001 0.000 0.201 23 D C 1.789 178.089 176.300 0.000 0.000 0.980 23 D CA 1.214 55.216 54.000 0.003 0.000 0.842 23 D CB -0.010 40.791 40.800 0.003 0.000 0.948 23 D HN 0.832 nan 8.370 nan 0.000 0.472 24 E N 0.582 120.774 120.200 -0.014 0.000 2.107 24 E HA -0.155 4.196 4.350 0.001 0.000 0.191 24 E C 1.967 178.546 176.600 -0.034 0.000 0.982 24 E CA 0.642 57.031 56.400 -0.018 0.000 0.809 24 E CB 0.202 29.889 29.700 -0.023 0.000 0.756 24 E HN 0.274 nan 8.360 nan 0.000 0.459 25 Q N 0.098 119.860 119.800 -0.062 0.000 2.079 25 Q HA -0.125 4.216 4.340 0.001 0.000 0.200 25 Q C 2.262 178.193 176.000 -0.115 0.000 0.974 25 Q CA 1.231 56.963 55.803 -0.118 0.000 0.840 25 Q CB 0.013 28.648 28.738 -0.171 0.000 0.898 25 Q HN 0.372 nan 8.270 nan 0.000 0.430 26 I N 0.596 121.139 120.570 -0.045 0.000 2.179 26 I HA -0.292 3.879 4.170 0.001 0.000 0.242 26 I C 2.436 178.616 176.117 0.104 0.000 1.088 26 I CA 1.033 62.372 61.300 0.065 0.000 1.357 26 I CB -0.433 37.652 38.000 0.141 0.000 1.051 26 I HN 0.162 nan 8.210 nan 0.000 0.409 27 A N 0.776 123.633 122.820 0.063 0.000 1.908 27 A HA -0.234 4.086 4.320 0.001 0.000 0.218 27 A C 2.542 180.164 177.584 0.065 0.000 1.181 27 A CA 2.054 54.129 52.037 0.064 0.000 0.627 27 A CB -0.932 18.091 19.000 0.038 0.000 0.818 27 A HN 0.459 nan 8.150 nan 0.000 0.445 28 A N -1.146 121.691 122.820 0.029 0.000 1.908 28 A HA -0.209 4.111 4.320 0.001 0.000 0.218 28 A C 2.120 179.752 177.584 0.081 0.000 1.181 28 A CA 1.747 53.800 52.037 0.026 0.000 0.627 28 A CB -0.466 18.513 19.000 -0.035 0.000 0.818 28 A HN 0.524 nan 8.150 nan 0.000 0.445 29 Q N -0.328 119.520 119.800 0.081 0.000 2.079 29 Q HA -0.090 4.251 4.340 0.001 0.000 0.200 29 Q C 2.341 178.535 176.000 0.325 0.000 0.974 29 Q CA 1.542 57.469 55.803 0.207 0.000 0.840 29 Q CB -0.845 27.991 28.738 0.165 0.000 0.898 29 Q HN 0.499 nan 8.270 nan 0.000 0.430 30 V N 1.910 121.977 119.914 0.255 0.000 2.343 30 V HA -0.235 3.886 4.120 0.001 0.000 0.247 30 V C 1.695 177.888 176.094 0.166 0.000 1.051 30 V CA 1.962 64.385 62.300 0.205 0.000 1.036 30 V CB -0.580 31.332 31.823 0.149 0.000 0.654 30 V HN 0.223 nan 8.190 nan 0.000 0.451 31 D N -1.003 119.483 120.400 0.144 0.000 2.149 31 D HA -0.210 4.431 4.640 0.001 0.000 0.198 31 D C 1.915 178.298 176.300 0.138 0.000 0.990 31 D CA 1.452 55.519 54.000 0.112 0.000 0.839 31 D CB -0.309 40.545 40.800 0.091 0.000 0.948 31 D HN 0.572 nan 8.370 nan 0.000 0.460 32 Y N 1.202 121.545 120.300 0.071 0.000 2.181 32 Y HA -0.136 4.414 4.550 0.001 0.000 0.288 32 Y C 2.150 178.103 175.900 0.088 0.000 1.146 32 Y CA 1.069 59.217 58.100 0.080 0.000 1.164 32 Y CB -0.379 38.172 38.460 0.152 0.000 0.982 32 Y HN -0.074 nan 8.280 nan 0.000 0.515 33 I N -1.223 119.460 120.570 0.188 0.000 2.127 33 I HA -0.343 3.827 4.170 0.001 0.000 0.241 33 I C 2.229 178.326 176.117 -0.033 0.000 1.075 33 I CA 1.536 62.947 61.300 0.184 0.000 1.334 33 I CB -0.670 37.481 38.000 0.252 0.000 1.040 33 I HN 0.054 nan 8.210 nan 0.000 0.405 34 V N 0.918 120.825 119.914 -0.011 0.000 2.358 34 V HA -0.244 3.877 4.120 0.001 0.000 0.246 34 V C 2.688 178.699 176.094 -0.138 0.000 1.047 34 V CA 1.872 64.145 62.300 -0.044 0.000 1.035 34 V CB -0.980 30.846 31.823 0.005 0.000 0.658 34 V HN 0.497 nan 8.190 nan 0.000 0.452 35 A N 0.169 122.893 122.820 -0.161 0.000 1.972 35 A HA -0.206 4.115 4.320 0.001 0.000 0.219 35 A C 1.965 179.331 177.584 -0.362 0.000 1.169 35 A CA 1.874 53.792 52.037 -0.198 0.000 0.635 35 A CB -0.520 18.402 19.000 -0.131 0.000 0.810 35 A HN 0.622 nan 8.150 nan 0.000 0.446 36 N N -1.136 117.175 118.700 -0.647 0.000 2.353 36 N HA 0.102 4.843 4.740 0.001 0.000 0.185 36 N C 1.044 176.014 175.510 -0.900 0.000 1.098 36 N CA 0.925 53.352 53.050 -1.039 0.000 0.872 36 N CB 0.369 37.562 38.487 -2.156 0.000 0.970 36 N HN 0.618 nan 8.380 nan 0.000 0.467 37 G N 0.625 109.117 108.800 -0.513 0.000 2.160 37 G HA2 -0.194 3.767 3.960 0.001 0.000 0.244 37 G HA3 -0.194 3.767 3.960 0.001 0.000 0.244 37 G C -0.302 174.555 174.900 -0.072 0.000 1.022 37 G CA -0.274 44.686 45.100 -0.234 0.000 0.741 37 G HN 0.173 nan 8.290 nan 0.000 0.508 38 W N -0.468 120.827 121.300 -0.009 0.000 2.253 38 W HA 0.688 5.349 4.660 0.002 0.000 0.348 38 W C 0.737 177.281 176.519 0.042 0.000 1.229 38 W CA -1.562 55.794 57.345 0.018 0.000 1.335 38 W CB 0.292 29.740 29.460 -0.020 0.000 1.165 38 W HN 0.063 nan 8.180 nan 0.000 0.631 39 I N 4.032 124.800 120.570 0.331 0.000 2.297 39 I HA 0.158 4.329 4.170 0.001 0.000 0.291 39 I C -1.998 174.188 176.117 0.114 0.000 1.033 39 I CA -1.917 59.507 61.300 0.207 0.000 1.253 39 I CB 0.682 38.833 38.000 0.251 0.000 1.396 39 I HN -0.171 nan 8.210 nan 0.000 0.476 40 P HA 0.210 nan 4.420 nan 0.000 0.274 40 P C -0.819 176.476 177.300 -0.009 0.000 1.231 40 P CA -0.441 62.664 63.100 0.008 0.000 0.790 40 P CB 1.078 32.801 31.700 0.037 0.000 0.951 41 C N 3.001 122.279 119.300 -0.036 0.000 3.171 41 C HA 0.600 5.060 4.460 0.001 0.000 0.336 41 C C -1.542 173.475 174.990 0.045 0.000 1.198 41 C CA -0.506 58.539 59.018 0.045 0.000 1.319 41 C CB 0.283 28.117 27.740 0.157 0.000 1.682 41 C HN 0.452 nan 8.230 nan 0.000 0.497 42 L N 3.638 124.962 121.223 0.168 0.000 2.334 42 L HA 0.697 5.038 4.340 0.001 0.000 0.276 42 L C -0.182 176.868 176.870 0.301 0.000 1.014 42 L CA -0.119 54.832 54.840 0.184 0.000 0.815 42 L CB 1.679 43.844 42.059 0.176 0.000 1.268 42 L HN 0.662 nan 8.230 nan 0.000 0.428 43 E N 2.266 122.635 120.200 0.281 0.000 2.317 43 E HA 0.641 4.992 4.350 0.001 0.000 0.270 43 E C -1.557 175.359 176.600 0.528 0.000 0.885 43 E CA -0.644 55.967 56.400 0.352 0.000 0.760 43 E CB 2.840 32.703 29.700 0.272 0.000 1.227 43 E HN 0.376 nan 8.360 nan 0.000 0.434 44 F N -0.488 119.624 119.950 0.270 0.000 2.643 44 F HA 0.923 5.451 4.527 0.002 0.000 0.314 44 F C -1.408 174.178 175.800 -0.356 0.000 1.096 44 F CA -1.096 56.898 58.000 -0.010 0.000 0.953 44 F CB 1.495 40.392 39.000 -0.172 0.000 1.345 44 F HN 0.490 nan 8.300 nan 0.000 0.468 45 A N 1.198 123.691 122.820 -0.546 0.000 2.555 45 A HA 0.545 4.866 4.320 0.001 0.000 0.297 45 A C -1.081 176.293 177.584 -0.350 0.000 1.060 45 A CA -0.787 50.813 52.037 -0.729 0.000 0.710 45 A CB 1.115 19.163 19.000 -1.586 0.000 1.282 45 A HN 1.025 nan 8.150 nan 0.000 0.399 46 E N 1.735 121.823 120.200 -0.186 0.000 2.422 46 E HA 0.441 4.792 4.350 0.001 0.000 0.260 46 E C 1.212 177.809 176.600 -0.005 0.000 1.108 46 E CA -0.064 56.309 56.400 -0.045 0.000 0.943 46 E CB 0.800 30.500 29.700 -0.000 0.000 0.961 46 E HN 1.027 nan 8.360 nan 0.000 0.443 47 A N 2.958 125.846 122.820 0.113 0.000 1.915 47 A HA -0.303 4.018 4.320 0.001 0.000 0.220 47 A C 1.609 179.274 177.584 0.134 0.000 1.198 47 A CA 2.241 54.421 52.037 0.238 0.000 0.647 47 A CB -0.812 18.318 19.000 0.217 0.000 0.825 47 A HN 0.779 nan 8.150 nan 0.000 0.456 48 D N -0.715 119.733 120.400 0.080 0.000 2.310 48 D HA -0.034 4.607 4.640 0.001 0.000 0.212 48 D C 1.091 177.411 176.300 0.033 0.000 0.965 48 D CA 0.845 54.886 54.000 0.068 0.000 0.879 48 D CB 0.022 40.856 40.800 0.056 0.000 0.921 48 D HN 0.356 nan 8.370 nan 0.000 0.510 49 K N -0.172 120.205 120.400 -0.038 0.000 2.455 49 K HA 0.353 4.673 4.320 0.001 0.000 0.206 49 K C 1.004 177.500 176.600 -0.173 0.000 1.027 49 K CA -0.118 56.120 56.287 -0.083 0.000 1.113 49 K CB 1.373 33.795 32.500 -0.129 0.000 0.850 49 K HN -0.035 nan 8.250 nan 0.000 0.503 50 A N -0.035 122.666 122.820 -0.197 0.000 1.956 50 A HA 0.116 4.437 4.320 0.001 0.000 0.212 50 A C 0.322 177.788 177.584 -0.196 0.000 1.188 50 A CA 0.666 52.499 52.037 -0.340 0.000 0.675 50 A CB 0.020 18.562 19.000 -0.763 0.000 0.845 50 A HN 0.178 nan 8.150 nan 0.000 0.455 51 Y N -1.410 118.887 120.300 -0.005 0.000 2.387 51 Y HA 0.463 5.013 4.550 0.001 0.000 0.336 51 Y C 0.468 176.351 175.900 -0.028 0.000 1.067 51 Y CA -1.022 57.032 58.100 -0.075 0.000 1.114 51 Y CB 1.422 39.809 38.460 -0.122 0.000 1.208 51 Y HN -0.114 nan 8.280 nan 0.000 0.458 52 V N 3.702 123.674 119.914 0.096 0.000 2.681 52 V HA -0.007 4.113 4.120 0.001 0.000 0.306 52 V C 0.215 176.359 176.094 0.083 0.000 1.077 52 V CA 0.959 63.280 62.300 0.035 0.000 1.224 52 V CB -0.100 31.645 31.823 -0.131 0.000 0.879 52 V HN 0.934 nan 8.190 nan 0.000 0.494 53 S N 4.340 120.112 115.700 0.121 0.000 2.851 53 S HA 0.571 5.042 4.470 0.001 0.000 0.313 53 S C -0.055 174.651 174.600 0.177 0.000 1.163 53 S CA -0.801 57.477 58.200 0.130 0.000 0.850 53 S CB 1.942 65.203 63.200 0.101 0.000 1.245 53 S HN 0.578 nan 8.310 nan 0.000 0.558 54 N N 0.379 119.158 118.700 0.132 0.000 2.160 54 N HA 0.090 4.831 4.740 0.001 0.000 0.226 54 N C 1.174 176.704 175.510 0.032 0.000 1.256 54 N CA 0.297 53.416 53.050 0.116 0.000 0.890 54 N CB 0.327 38.865 38.487 0.086 0.000 1.116 54 N HN 0.810 nan 8.380 nan 0.000 0.517 55 E N 0.859 121.081 120.200 0.037 0.000 2.160 55 E HA -0.099 4.251 4.350 0.001 0.000 0.195 55 E C 0.836 177.377 176.600 -0.098 0.000 0.991 55 E CA 1.189 57.579 56.400 -0.016 0.000 0.810 55 E CB -0.282 29.425 29.700 0.012 0.000 0.742 55 E HN -0.024 nan 8.360 nan 0.000 0.466 56 S N 1.127 116.761 115.700 -0.110 0.000 2.453 56 S HA 0.128 4.599 4.470 0.001 0.000 0.231 56 S C 1.993 176.079 174.600 -0.858 0.000 1.005 56 S CA 0.646 58.667 58.200 -0.297 0.000 0.949 56 S CB -0.081 63.051 63.200 -0.114 0.000 0.774 56 S HN 0.534 nan 8.310 nan 0.000 0.510 57 A N 1.398 123.672 122.820 -0.910 0.000 2.178 57 A HA 0.034 4.354 4.320 0.001 0.000 0.218 57 A C 1.861 179.066 177.584 -0.632 0.000 1.157 57 A CA 0.601 51.907 52.037 -1.218 0.000 0.689 57 A CB -0.698 18.003 19.000 -0.499 0.000 0.787 57 A HN 0.538 nan 8.150 nan 0.000 0.465 58 I N -0.772 119.566 120.570 -0.388 0.000 2.423 58 I HA -0.256 3.915 4.170 0.001 0.000 0.254 58 I C 2.159 178.179 176.117 -0.162 0.000 1.151 58 I CA 1.208 62.387 61.300 -0.201 0.000 1.421 58 I CB -0.051 37.873 38.000 -0.126 0.000 1.079 58 I HN 0.337 nan 8.210 nan 0.000 0.431 59 R N -0.455 119.905 120.500 -0.233 0.000 2.297 59 R HA 0.139 4.479 4.340 0.001 0.000 0.197 59 R C 0.189 176.585 176.300 0.160 0.000 0.943 59 R CA -0.016 56.058 56.100 -0.043 0.000 1.038 59 R CB 0.026 30.320 30.300 -0.010 0.000 0.957 59 R HN 0.235 nan 8.270 nan 0.000 0.484 60 F N -0.045 119.843 119.950 -0.103 0.000 2.379 60 F HA 0.284 4.811 4.527 -0.001 0.000 0.332 60 F C 1.707 177.463 175.800 -0.075 0.000 1.096 60 F CA -1.263 56.669 58.000 -0.113 0.000 1.105 60 F CB 0.992 39.899 39.000 -0.156 0.000 1.189 60 F HN 0.013 nan 8.300 nan 0.000 0.515 61 G N 0.437 109.306 108.800 0.115 0.000 2.711 61 G HA2 -0.025 3.936 3.960 0.001 0.000 0.186 61 G HA3 -0.025 3.936 3.960 0.001 0.000 0.186 61 G C -0.103 174.829 174.900 0.053 0.000 1.635 61 G CA -0.452 44.677 45.100 0.049 0.000 1.065 61 G HN 0.525 nan 8.290 nan 0.000 0.545 62 S N 0.585 116.292 115.700 0.011 0.000 3.812 62 S HA 0.302 4.773 4.470 0.001 0.000 0.195 62 S C 0.518 175.108 174.600 -0.017 0.000 1.460 62 S CA -0.169 58.038 58.200 0.011 0.000 1.052 62 S CB 0.154 63.356 63.200 0.003 0.000 1.385 62 S HN 0.892 nan 8.310 nan 0.000 0.490 63 V N -1.185 118.708 119.914 -0.035 0.000 3.017 63 V HA 0.289 4.410 4.120 0.001 0.000 0.354 63 V C 1.141 177.169 176.094 -0.110 0.000 1.389 63 V CA -0.102 62.121 62.300 -0.128 0.000 1.163 63 V CB -0.251 31.410 31.823 -0.270 0.000 1.178 63 V HN 0.529 nan 8.190 nan 0.000 0.547 64 S N -1.233 114.500 115.700 0.055 0.000 2.562 64 S HA 0.066 4.537 4.470 0.001 0.000 0.221 64 S C 0.866 175.482 174.600 0.027 0.000 0.975 64 S CA 0.236 58.525 58.200 0.149 0.000 0.918 64 S CB -0.910 62.396 63.200 0.177 0.000 0.772 64 S HN 0.620 nan 8.310 nan 0.000 0.531 65 C N 2.441 121.736 119.300 -0.009 0.000 2.517 65 C HA 0.213 4.674 4.460 0.001 0.000 0.403 65 C C 1.479 176.437 174.990 -0.053 0.000 1.467 65 C CA -0.113 58.889 59.018 -0.028 0.000 1.542 65 C CB -1.895 25.838 27.740 -0.011 0.000 2.482 65 C HN 0.820 nan 8.230 nan 0.000 0.610 66 L N 2.059 123.216 121.223 -0.110 0.000 4.179 66 L HA -0.244 4.097 4.340 0.001 0.000 0.418 66 L C 0.017 176.757 176.870 -0.217 0.000 1.168 66 L CA 0.485 55.265 54.840 -0.101 0.000 0.972 66 L CB -1.703 40.373 42.059 0.029 0.000 2.005 66 L HN 0.828 nan 8.230 nan 0.000 0.935 67 Y N 0.120 120.137 120.300 -0.472 0.000 2.330 67 Y HA 0.596 5.147 4.550 0.002 0.000 0.336 67 Y C -0.201 175.291 175.900 -0.680 0.000 1.036 67 Y CA -0.504 57.402 58.100 -0.324 0.000 1.125 67 Y CB 0.763 39.222 38.460 -0.001 0.000 1.194 67 Y HN 0.001 nan 8.280 nan 0.000 0.469 68 Y N 3.379 123.345 120.300 -0.557 0.000 2.504 68 Y HA 0.271 4.823 4.550 0.002 0.000 0.344 68 Y C -0.513 175.081 175.900 -0.511 0.000 1.023 68 Y CA -1.494 56.409 58.100 -0.329 0.000 1.020 68 Y CB 1.322 39.686 38.460 -0.160 0.000 1.282 68 Y HN 0.548 nan 8.280 nan 0.000 0.454 69 D N 2.270 122.647 120.400 -0.037 0.000 2.344 69 D HA 0.129 4.770 4.640 0.001 0.000 0.244 69 D C -0.042 176.291 176.300 0.054 0.000 1.134 69 D CA 0.339 54.351 54.000 0.020 0.000 0.930 69 D CB 0.697 41.576 40.800 0.131 0.000 1.175 69 D HN 0.690 nan 8.370 nan 0.000 0.437 70 N N 0.513 119.262 118.700 0.082 0.000 2.850 70 N HA -0.183 4.558 4.740 0.001 0.000 0.249 70 N C 0.910 176.505 175.510 0.141 0.000 1.060 70 N CA 0.498 53.633 53.050 0.142 0.000 0.825 70 N CB -0.840 37.729 38.487 0.136 0.000 1.132 70 N HN 0.478 nan 8.380 nan 0.000 0.564 71 R N -0.565 119.928 120.500 -0.012 0.000 2.062 71 R HA 0.025 4.366 4.340 0.001 0.000 0.229 71 R C 0.150 176.372 176.300 -0.130 0.000 1.128 71 R CA 0.876 56.879 56.100 -0.162 0.000 0.960 71 R CB -0.078 30.034 30.300 -0.314 0.000 0.855 71 R HN 0.171 nan 8.270 nan 0.000 0.432 72 Y N -0.130 120.207 120.300 0.061 0.000 2.526 72 Y HA -0.104 4.446 4.550 0.001 0.000 0.330 72 Y C 0.372 176.445 175.900 0.287 0.000 1.156 72 Y CA -0.152 58.007 58.100 0.097 0.000 1.419 72 Y CB 0.171 38.667 38.460 0.059 0.000 1.250 72 Y HN 0.015 nan 8.280 nan 0.000 0.540 73 W N 0.398 121.751 121.300 0.089 0.000 2.941 73 W HA 0.481 5.141 4.660 0.000 0.000 0.352 73 W C -0.415 176.008 176.519 -0.160 0.000 1.368 73 W CA -1.378 55.928 57.345 -0.065 0.000 1.232 73 W CB 0.440 29.852 29.460 -0.081 0.000 1.586 73 W HN 0.138 nan 8.180 nan 0.000 0.649 74 T N 2.311 116.731 114.554 -0.222 0.000 2.806 74 T HA 0.292 4.643 4.350 0.001 0.000 0.290 74 T C 0.076 174.549 174.700 -0.378 0.000 0.966 74 T CA -0.564 61.257 62.100 -0.465 0.000 1.060 74 T CB 0.489 68.797 68.868 -0.934 0.000 0.927 74 T HN 0.227 nan 8.240 nan 0.000 0.485 75 M N 4.544 124.093 119.600 -0.085 0.000 2.268 75 M HA 0.109 4.590 4.480 0.001 0.000 0.349 75 M C -0.196 176.292 176.300 0.313 0.000 1.485 75 M CA -0.291 55.078 55.300 0.115 0.000 1.094 75 M CB 0.344 32.998 32.600 0.090 0.000 1.843 75 M HN 0.689 nan 8.290 nan 0.000 0.460 76 W N 8.942 130.436 121.300 0.323 0.000 2.485 76 W HA 0.142 4.802 4.660 0.002 0.000 0.315 76 W C 0.007 176.647 176.519 0.201 0.000 1.304 76 W CA -0.138 57.434 57.345 0.378 0.000 1.345 76 W CB 0.387 30.037 29.460 0.316 0.000 1.368 76 W HN 0.899 nan 8.180 nan 0.000 0.497 77 K N 1.787 121.991 120.400 -0.328 0.000 1.751 77 K HA -0.304 4.017 4.320 0.001 0.000 0.134 77 K C -0.275 176.278 176.600 -0.079 0.000 1.167 77 K CA 1.561 57.659 56.287 -0.315 0.000 0.330 77 K CB -1.379 30.841 32.500 -0.466 0.000 0.663 77 K HN 0.533 nan 8.250 nan 0.000 0.817 78 L N 1.112 122.307 121.223 -0.046 0.000 2.309 78 L HA 0.497 4.837 4.340 0.001 0.000 0.261 78 L C -2.406 174.423 176.870 -0.067 0.000 1.021 78 L CA -2.305 52.531 54.840 -0.007 0.000 0.823 78 L CB 1.832 43.917 42.059 0.042 0.000 1.366 78 L HN 0.335 nan 8.230 nan 0.000 0.423 79 P HA 0.113 nan 4.420 nan 0.000 0.267 79 P C -0.689 176.232 177.300 -0.632 0.000 1.200 79 P CA 0.146 63.004 63.100 -0.404 0.000 0.772 79 P CB 0.349 31.656 31.700 -0.655 0.000 0.855 80 M N 2.739 122.140 119.600 -0.332 0.000 3.422 80 M HA 0.215 4.696 4.480 0.001 0.000 0.248 80 M C -0.493 175.733 176.300 -0.124 0.000 1.433 80 M CA -0.183 55.021 55.300 -0.160 0.000 1.592 80 M CB -0.823 31.767 32.600 -0.018 0.000 1.078 80 M HN 0.172 nan 8.290 nan 0.000 0.578 81 F N 0.854 120.860 119.950 0.092 0.000 2.572 81 F HA 0.307 4.834 4.527 0.001 0.000 0.370 81 F C 1.628 177.467 175.800 0.064 0.000 1.103 81 F CA 0.771 58.819 58.000 0.079 0.000 1.286 81 F CB 0.089 39.124 39.000 0.058 0.000 1.105 81 F HN 0.788 nan 8.300 nan 0.000 0.583 82 G N 1.055 110.000 108.800 0.242 0.000 2.168 82 G HA2 -0.340 3.621 3.960 0.001 0.000 0.263 82 G HA3 -0.340 3.621 3.960 0.001 0.000 0.263 82 G C 0.211 175.171 174.900 0.100 0.000 0.977 82 G CA -0.094 45.093 45.100 0.144 0.000 0.659 82 G HN 0.949 nan 8.290 nan 0.000 0.533 83 C N 1.010 120.367 119.300 0.094 0.000 2.555 83 C HA 0.645 5.106 4.460 0.001 0.000 0.385 83 C C 1.711 176.733 174.990 0.054 0.000 1.296 83 C CA -0.138 58.920 59.018 0.067 0.000 1.757 83 C CB -0.451 27.325 27.740 0.060 0.000 2.445 83 C HN 0.500 nan 8.230 nan 0.000 0.571 84 R N 2.242 122.767 120.500 0.041 0.000 2.472 84 R HA 0.194 4.534 4.340 0.001 0.000 0.279 84 R C -0.623 175.691 176.300 0.025 0.000 0.953 84 R CA -0.118 55.998 56.100 0.026 0.000 1.088 84 R CB 0.170 30.481 30.300 0.018 0.000 1.197 84 R HN 0.684 nan 8.270 nan 0.000 0.536 85 D N 0.394 120.814 120.400 0.034 0.000 2.440 85 D HA 0.211 4.851 4.640 0.001 0.000 0.239 85 D C -1.949 174.375 176.300 0.040 0.000 1.084 85 D CA -2.570 51.450 54.000 0.033 0.000 0.843 85 D CB 1.998 42.818 40.800 0.033 0.000 1.097 85 D HN -0.234 nan 8.370 nan 0.000 0.531 86 P HA -0.138 nan 4.420 nan 0.000 0.216 86 P C 1.668 178.996 177.300 0.047 0.000 1.150 86 P CA 1.000 64.129 63.100 0.050 0.000 0.837 86 P CB 0.152 31.881 31.700 0.048 0.000 0.786 87 M N -1.051 118.572 119.600 0.039 0.000 2.213 87 M HA -0.161 4.320 4.480 0.001 0.000 0.263 87 M C 2.185 178.509 176.300 0.040 0.000 1.062 87 M CA 1.601 56.922 55.300 0.036 0.000 1.105 87 M CB -1.615 31.003 32.600 0.029 0.000 1.385 87 M HN 0.100 nan 8.290 nan 0.000 0.417 88 Q N -0.174 119.653 119.800 0.044 0.000 2.084 88 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 88 Q C 2.066 178.102 176.000 0.060 0.000 0.978 88 Q CA 1.452 57.286 55.803 0.052 0.000 0.844 88 Q CB 0.158 28.928 28.738 0.053 0.000 0.898 88 Q HN 0.347 nan 8.270 nan 0.000 0.426 89 V N 0.821 120.770 119.914 0.058 0.000 2.295 89 V HA -0.276 3.845 4.120 0.001 0.000 0.246 89 V C 2.213 178.335 176.094 0.047 0.000 1.049 89 V CA 1.504 63.839 62.300 0.059 0.000 1.024 89 V CB -0.518 31.342 31.823 0.061 0.000 0.648 89 V HN 0.373 nan 8.190 nan 0.000 0.447 90 L N -0.620 120.629 121.223 0.043 0.000 2.131 90 L HA -0.138 4.203 4.340 0.001 0.000 0.210 90 L C 2.780 179.660 176.870 0.017 0.000 1.092 90 L CA 1.471 56.329 54.840 0.030 0.000 0.759 90 L CB -0.575 41.504 42.059 0.034 0.000 0.903 90 L HN 0.227 nan 8.230 nan 0.000 0.435 91 R N -0.315 120.202 120.500 0.029 0.000 2.092 91 R HA -0.123 4.218 4.340 0.001 0.000 0.231 91 R C 2.165 178.487 176.300 0.037 0.000 1.119 91 R CA 0.910 57.028 56.100 0.031 0.000 0.970 91 R CB -0.142 30.184 30.300 0.043 0.000 0.864 91 R HN 0.335 nan 8.270 nan 0.000 0.440 92 E N 0.753 120.991 120.200 0.063 0.000 2.107 92 E HA -0.116 4.235 4.350 0.001 0.000 0.191 92 E C 2.052 178.599 176.600 -0.087 0.000 0.982 92 E CA 0.830 57.288 56.400 0.095 0.000 0.809 92 E CB -0.080 29.742 29.700 0.203 0.000 0.756 92 E HN 0.373 nan 8.360 nan 0.000 0.459 93 I N 0.578 121.100 120.570 -0.080 0.000 2.163 93 I HA -0.267 3.904 4.170 0.001 0.000 0.243 93 I C 2.421 178.431 176.117 -0.179 0.000 1.085 93 I CA 0.810 62.025 61.300 -0.142 0.000 1.347 93 I CB -0.389 37.569 38.000 -0.069 0.000 1.044 93 I HN -0.066 nan 8.210 nan 0.000 0.408 94 V N 1.110 120.957 119.914 -0.112 0.000 2.255 94 V HA -0.338 3.783 4.120 0.001 0.000 0.247 94 V C 2.759 178.759 176.094 -0.158 0.000 1.051 94 V CA 2.189 64.425 62.300 -0.106 0.000 1.018 94 V CB -1.111 30.681 31.823 -0.052 0.000 0.641 94 V HN 0.521 nan 8.190 nan 0.000 0.445 95 A N -1.077 121.663 122.820 -0.132 0.000 1.908 95 A HA -0.313 4.008 4.320 0.001 0.000 0.218 95 A C 2.434 179.746 177.584 -0.452 0.000 1.181 95 A CA 2.299 54.267 52.037 -0.115 0.000 0.627 95 A CB -1.191 17.885 19.000 0.127 0.000 0.818 95 A HN 0.656 nan 8.150 nan 0.000 0.445 96 C N -0.248 118.512 119.300 -0.901 0.000 2.453 96 C HA -0.085 4.376 4.460 0.001 0.000 0.277 96 C C 3.215 177.762 174.990 -0.740 0.000 1.262 96 C CA 2.268 60.334 59.018 -1.588 0.000 1.718 96 C CB -1.435 25.315 27.740 -1.651 0.000 2.031 96 C HN 0.744 nan 8.230 nan 0.000 0.480 97 T N -0.928 113.357 114.554 -0.448 0.000 2.833 97 T HA -0.211 4.140 4.350 0.001 0.000 0.269 97 T C 1.917 176.483 174.700 -0.223 0.000 1.054 97 T CA 1.840 63.782 62.100 -0.264 0.000 1.135 97 T CB -0.573 68.182 68.868 -0.188 0.000 0.869 97 T HN 0.744 nan 8.240 nan 0.000 0.466 98 K N 1.477 121.738 120.400 -0.232 0.000 2.057 98 K HA 0.074 4.394 4.320 0.001 0.000 0.207 98 K C 2.564 179.028 176.600 -0.227 0.000 1.049 98 K CA 1.159 57.337 56.287 -0.182 0.000 0.931 98 K CB -0.560 31.858 32.500 -0.137 0.000 0.714 98 K HN 0.416 nan 8.250 nan 0.000 0.440 99 A N 0.097 122.727 122.820 -0.316 0.000 1.968 99 A HA 0.019 4.340 4.320 0.001 0.000 0.217 99 A C 0.496 177.597 177.584 -0.805 0.000 1.169 99 A CA 0.739 52.494 52.037 -0.471 0.000 0.638 99 A CB -0.046 18.749 19.000 -0.341 0.000 0.812 99 A HN 0.291 nan 8.150 nan 0.000 0.446 100 F N -0.490 119.289 119.950 -0.283 0.000 2.531 100 F HA 0.311 4.839 4.527 0.001 0.000 0.333 100 F C -1.795 173.878 175.800 -0.211 0.000 1.292 100 F CA -1.747 56.100 58.000 -0.255 0.000 1.184 100 F CB 1.581 40.337 39.000 -0.406 0.000 1.426 100 F HN 0.065 nan 8.300 nan 0.000 0.559 101 P HA -0.086 nan 4.420 nan 0.000 0.226 101 P C 0.352 177.608 177.300 -0.073 0.000 1.153 101 P CA 1.244 64.295 63.100 -0.082 0.000 0.777 101 P CB 0.442 32.090 31.700 -0.086 0.000 0.794 102 D N -0.675 119.702 120.400 -0.037 0.000 2.402 102 D HA 0.261 4.901 4.640 0.001 0.000 0.216 102 D C 0.626 176.876 176.300 -0.083 0.000 1.128 102 D CA 0.000 53.967 54.000 -0.056 0.000 0.833 102 D CB 0.676 41.466 40.800 -0.016 0.000 0.971 102 D HN 0.114 nan 8.370 nan 0.000 0.503 103 A N 0.106 122.880 122.820 -0.076 0.000 2.311 103 A HA 0.516 4.837 4.320 0.001 0.000 0.334 103 A C -0.838 176.617 177.584 -0.214 0.000 1.139 103 A CA -0.528 51.458 52.037 -0.086 0.000 0.830 103 A CB 0.734 19.748 19.000 0.022 0.000 1.234 103 A HN -0.000 nan 8.150 nan 0.000 0.483 104 Y N 0.507 120.676 120.300 -0.218 0.000 2.402 104 Y HA 0.390 4.941 4.550 0.001 0.000 0.333 104 Y C 0.273 176.105 175.900 -0.115 0.000 1.076 104 Y CA 0.557 58.506 58.100 -0.252 0.000 1.299 104 Y CB 0.964 39.173 38.460 -0.417 0.000 1.197 104 Y HN 0.313 nan 8.280 nan 0.000 0.517 105 V N 5.260 125.263 119.914 0.148 0.000 2.588 105 V HA 0.582 4.702 4.120 0.001 0.000 0.304 105 V C -0.560 175.658 176.094 0.208 0.000 1.042 105 V CA -1.134 61.289 62.300 0.205 0.000 0.877 105 V CB 1.869 33.707 31.823 0.024 0.000 0.996 105 V HN 0.774 nan 8.190 nan 0.000 0.425 106 R N 3.864 124.506 120.500 0.237 0.000 2.686 106 R HA 0.810 5.151 4.340 0.001 0.000 0.286 106 R C -1.693 174.522 176.300 -0.143 0.000 0.969 106 R CA -0.873 55.216 56.100 -0.018 0.000 0.898 106 R CB 2.133 32.357 30.300 -0.128 0.000 1.183 106 R HN 0.534 nan 8.270 nan 0.000 0.456 107 L N 3.844 124.838 121.223 -0.381 0.000 2.275 107 L HA 0.472 4.813 4.340 0.001 0.000 0.288 107 L C -0.524 176.077 176.870 -0.447 0.000 1.046 107 L CA -0.351 54.236 54.840 -0.422 0.000 0.805 107 L CB 1.625 43.322 42.059 -0.604 0.000 1.193 107 L HN 0.659 nan 8.230 nan 0.000 0.426 108 V N 2.389 122.108 119.914 -0.326 0.000 3.126 108 V HA 1.072 5.193 4.120 0.001 0.000 0.314 108 V C -0.609 175.236 176.094 -0.415 0.000 1.138 108 V CA -0.203 61.859 62.300 -0.397 0.000 1.034 108 V CB 1.475 33.007 31.823 -0.485 0.000 1.075 108 V HN 1.144 nan 8.190 nan 0.000 0.442 109 A N 1.307 123.820 122.820 -0.512 0.000 2.515 109 A HA 0.923 5.244 4.320 0.001 0.000 0.298 109 A C -1.533 175.688 177.584 -0.604 0.000 1.059 109 A CA -0.459 51.325 52.037 -0.421 0.000 0.698 109 A CB 1.542 20.498 19.000 -0.074 0.000 1.289 109 A HN 0.870 nan 8.150 nan 0.000 0.404 110 F N 0.884 120.810 119.950 -0.040 0.000 2.480 110 F HA 0.491 5.019 4.527 0.002 0.000 0.329 110 F C 0.125 175.907 175.800 -0.031 0.000 1.091 110 F CA -0.600 57.365 58.000 -0.059 0.000 0.972 110 F CB 1.942 40.952 39.000 0.017 0.000 1.150 110 F HN 0.546 nan 8.300 nan 0.000 0.467 111 D N 1.961 122.411 120.400 0.083 0.000 2.280 111 D HA 0.096 4.737 4.640 0.001 0.000 0.236 111 D C 0.519 176.923 176.300 0.174 0.000 1.082 111 D CA -0.290 53.792 54.000 0.137 0.000 0.834 111 D CB 0.813 41.601 40.800 -0.020 0.000 1.100 111 D HN 0.600 nan 8.370 nan 0.000 0.486 112 N N 3.285 122.106 118.700 0.201 0.000 2.412 112 N HA -0.106 4.635 4.740 0.001 0.000 0.184 112 N C 0.764 176.331 175.510 0.095 0.000 1.101 112 N CA 0.436 53.569 53.050 0.137 0.000 0.881 112 N CB 0.253 38.825 38.487 0.143 0.000 0.969 112 N HN 0.392 nan 8.380 nan 0.000 0.459 113 Q N 0.992 120.857 119.800 0.108 0.000 2.123 113 Q HA 0.123 4.464 4.340 0.001 0.000 0.196 113 Q C 1.328 177.367 176.000 0.064 0.000 0.958 113 Q CA 0.939 56.791 55.803 0.082 0.000 0.841 113 Q CB 0.058 28.853 28.738 0.096 0.000 0.915 113 Q HN 0.473 nan 8.270 nan 0.000 0.455 114 K N 0.714 121.156 120.400 0.069 0.000 2.365 114 K HA -0.022 4.299 4.320 0.001 0.000 0.197 114 K C 0.240 176.861 176.600 0.036 0.000 1.042 114 K CA -0.023 56.290 56.287 0.044 0.000 0.987 114 K CB 0.195 32.715 32.500 0.033 0.000 0.779 114 K HN 0.146 nan 8.250 nan 0.000 0.484 115 Q N 0.907 120.736 119.800 0.048 0.000 2.454 115 Q HA -0.192 4.148 4.340 0.001 0.000 0.341 115 Q C -1.650 174.376 176.000 0.044 0.000 1.437 115 Q CA 0.104 55.931 55.803 0.040 0.000 0.935 115 Q CB -0.933 27.816 28.738 0.017 0.000 1.164 115 Q HN 0.114 nan 8.270 nan 0.000 0.373 116 V N 1.113 121.071 119.914 0.073 0.000 3.147 116 V HA 0.296 4.416 4.120 0.001 0.000 0.299 116 V C -1.039 175.132 176.094 0.128 0.000 1.302 116 V CA -0.544 61.804 62.300 0.079 0.000 1.015 116 V CB 2.181 34.010 31.823 0.009 0.000 1.086 116 V HN 0.485 nan 8.190 nan 0.000 0.437 117 Q N 2.522 122.413 119.800 0.151 0.000 2.289 117 Q HA 0.222 4.563 4.340 0.001 0.000 0.273 117 Q C 0.085 175.961 176.000 -0.206 0.000 1.029 117 Q CA 0.408 56.187 55.803 -0.039 0.000 0.896 117 Q CB 1.063 29.746 28.738 -0.093 0.000 1.182 117 Q HN 0.736 nan 8.270 nan 0.000 0.385 118 I N 4.137 124.485 120.570 -0.370 0.000 4.035 118 I HA 0.122 4.293 4.170 0.001 0.000 0.321 118 I C -0.404 175.468 176.117 -0.408 0.000 1.289 118 I CA 0.241 61.237 61.300 -0.507 0.000 1.236 118 I CB 0.649 38.036 38.000 -1.021 0.000 1.076 118 I HN 0.795 nan 8.210 nan 0.000 0.418 119 M N -1.595 117.816 119.600 -0.316 0.000 2.773 119 M HA 0.810 5.291 4.480 0.001 0.000 0.270 119 M C -0.667 175.536 176.300 -0.163 0.000 1.238 119 M CA -0.417 54.792 55.300 -0.152 0.000 0.832 119 M CB 1.489 34.109 32.600 0.034 0.000 1.672 119 M HN -0.205 nan 8.290 nan 0.000 0.480 120 G N 0.789 109.554 108.800 -0.058 0.000 2.429 120 G HA2 0.627 4.588 3.960 0.001 0.000 0.300 120 G HA3 0.627 4.588 3.960 0.001 0.000 0.300 120 G C -2.002 172.930 174.900 0.053 0.000 1.598 120 G CA -0.458 44.562 45.100 -0.134 0.000 0.863 120 G HN 1.879 nan 8.290 nan 0.000 0.614 121 F N -0.482 119.440 119.950 -0.047 0.000 2.744 121 F HA 0.725 5.253 4.527 0.002 0.000 0.311 121 F C -1.548 174.269 175.800 0.030 0.000 1.144 121 F CA -1.538 56.477 58.000 0.025 0.000 0.938 121 F CB 1.098 40.213 39.000 0.192 0.000 1.292 121 F HN 0.586 nan 8.300 nan 0.000 0.444 122 L N 2.751 124.101 121.223 0.211 0.000 2.410 122 L HA 0.507 4.848 4.340 0.001 0.000 0.273 122 L C 0.708 177.659 176.870 0.135 0.000 1.152 122 L CA 0.177 55.051 54.840 0.056 0.000 0.855 122 L CB 1.618 43.624 42.059 -0.087 0.000 1.129 122 L HN 0.813 nan 8.230 nan 0.000 0.463 123 V N 1.069 120.997 119.914 0.023 0.000 3.635 123 V HA 0.331 4.452 4.120 0.001 0.000 0.266 123 V C 0.220 176.301 176.094 -0.021 0.000 1.316 123 V CA 0.206 62.532 62.300 0.042 0.000 1.060 123 V CB -0.298 31.524 31.823 -0.002 0.000 0.820 123 V HN 0.849 nan 8.190 nan 0.000 0.447 124 Q N 1.496 121.256 119.800 -0.066 0.000 2.340 124 Q HA 0.568 4.909 4.340 0.001 0.000 0.276 124 Q C -1.119 174.749 176.000 -0.219 0.000 1.048 124 Q CA -0.814 54.912 55.803 -0.128 0.000 0.832 124 Q CB 2.667 31.329 28.738 -0.125 0.000 1.373 124 Q HN 0.679 nan 8.270 nan 0.000 0.409 125 R N 2.460 122.764 120.500 -0.327 0.000 2.807 125 R HA 0.694 5.035 4.340 0.001 0.000 0.276 125 R C -2.683 173.309 176.300 -0.513 0.000 0.979 125 R CA -1.766 53.961 56.100 -0.620 0.000 0.928 125 R CB 1.680 31.656 30.300 -0.540 0.000 1.191 125 R HN 0.364 nan 8.270 nan 0.000 0.471 126 P HA 0.024 nan 4.420 nan 0.000 0.266 126 P C -0.532 176.664 177.300 -0.174 0.000 1.195 126 P CA -0.109 62.791 63.100 -0.333 0.000 0.768 126 P CB 0.815 32.326 31.700 -0.316 0.000 0.838 127 K N 0.683 121.028 120.400 -0.092 0.000 2.362 127 K HA -0.067 4.254 4.320 0.001 0.000 0.200 127 K C 1.606 178.221 176.600 0.026 0.000 1.046 127 K CA 1.674 57.950 56.287 -0.019 0.000 0.952 127 K CB -0.340 32.148 32.500 -0.019 0.000 0.753 127 K HN 0.622 nan 8.250 nan 0.000 0.466 128 T N -1.798 112.763 114.554 0.011 0.000 3.100 128 T HA 0.213 4.564 4.350 0.001 0.000 0.253 128 T C 0.750 175.504 174.700 0.090 0.000 1.118 128 T CA -0.171 61.954 62.100 0.041 0.000 1.058 128 T CB 0.067 68.951 68.868 0.027 0.000 0.953 128 T HN 0.060 nan 8.240 nan 0.000 0.515 129 A N 1.856 124.749 122.820 0.122 0.000 2.524 129 A HA 0.424 4.745 4.320 0.001 0.000 0.250 129 A C 1.103 178.874 177.584 0.311 0.000 1.078 129 A CA -0.399 51.789 52.037 0.251 0.000 0.761 129 A CB 0.134 19.306 19.000 0.287 0.000 1.012 129 A HN 0.356 nan 8.150 nan 0.000 0.500 130 R N 1.492 122.134 120.500 0.236 0.000 2.549 130 R HA 0.047 4.388 4.340 0.001 0.000 0.344 130 R C -0.591 175.754 176.300 0.076 0.000 0.979 130 R CA 0.379 56.536 56.100 0.095 0.000 1.140 130 R CB 0.547 30.872 30.300 0.041 0.000 1.377 130 R HN 0.888 nan 8.270 nan 0.000 0.541 131 D N 0.300 120.838 120.400 0.229 0.000 2.395 131 D HA 0.017 4.658 4.640 0.001 0.000 0.226 131 D C 0.331 176.784 176.300 0.255 0.000 1.146 131 D CA -0.316 53.796 54.000 0.187 0.000 0.830 131 D CB -0.486 40.433 40.800 0.198 0.000 0.958 131 D HN 0.157 nan 8.370 nan 0.000 0.501 132 F N -1.255 118.746 119.950 0.086 0.000 2.599 132 F HA 0.680 5.208 4.527 0.001 0.000 0.311 132 F C -0.933 174.872 175.800 0.009 0.000 1.076 132 F CA -1.176 56.867 58.000 0.072 0.000 0.937 132 F CB 1.404 40.496 39.000 0.153 0.000 1.282 132 F HN -0.359 nan 8.300 nan 0.000 0.460 133 Q N 2.920 122.670 119.800 -0.083 0.000 2.309 133 Q HA 0.463 4.803 4.340 0.001 0.000 0.264 133 Q C -2.659 173.317 176.000 -0.041 0.000 1.008 133 Q CA -2.102 53.572 55.803 -0.216 0.000 0.853 133 Q CB 2.007 30.620 28.738 -0.208 0.000 1.314 133 Q HN 0.473 nan 8.270 nan 0.000 0.448 134 P HA 0.047 nan 4.420 nan 0.000 0.272 134 P C 0.097 177.389 177.300 -0.015 0.000 1.223 134 P CA 0.128 63.243 63.100 0.025 0.000 0.784 134 P CB 0.714 32.405 31.700 -0.015 0.000 0.923 135 A N 3.713 126.548 122.820 0.025 0.000 1.915 135 A HA -0.271 4.049 4.320 0.001 0.000 0.220 135 A C 1.766 179.335 177.584 -0.024 0.000 1.198 135 A CA 2.313 54.359 52.037 0.015 0.000 0.647 135 A CB -1.470 17.563 19.000 0.055 0.000 0.825 135 A HN 0.779 nan 8.150 nan 0.000 0.456 136 N N -1.267 117.419 118.700 -0.023 0.000 2.515 136 N HA -0.055 4.686 4.740 0.001 0.000 0.185 136 N C 0.830 176.298 175.510 -0.071 0.000 1.109 136 N CA 0.763 53.795 53.050 -0.031 0.000 0.903 136 N CB -0.074 38.404 38.487 -0.016 0.000 0.969 136 N HN 0.447 nan 8.380 nan 0.000 0.450 137 K N 0.462 120.796 120.400 -0.109 0.000 2.397 137 K HA 0.211 4.531 4.320 0.001 0.000 0.202 137 K C 1.200 177.653 176.600 -0.246 0.000 1.022 137 K CA -0.224 55.973 56.287 -0.150 0.000 1.141 137 K CB 0.524 32.938 32.500 -0.142 0.000 0.857 137 K HN 0.123 nan 8.250 nan 0.000 0.514 138 R N 0.818 121.121 120.500 -0.328 0.000 2.148 138 R HA -0.023 4.318 4.340 0.001 0.000 0.223 138 R C 0.759 176.575 176.300 -0.807 0.000 1.088 138 R CA 0.798 56.491 56.100 -0.679 0.000 0.985 138 R CB 0.294 30.075 30.300 -0.865 0.000 0.880 138 R HN 0.056 nan 8.270 nan 0.000 0.451 139 S N -0.813 114.652 115.700 -0.391 0.000 2.542 139 S HA 0.613 5.084 4.470 0.001 0.000 0.293 139 S C -0.234 174.311 174.600 -0.092 0.000 1.089 139 S CA -0.966 57.130 58.200 -0.173 0.000 0.961 139 S CB 2.163 65.397 63.200 0.058 0.000 1.062 139 S HN -0.010 nan 8.310 nan 0.000 0.483 140 V N 0.000 119.884 119.914 -0.050 0.000 2.409 140 V HA 0.000 4.121 4.120 0.001 0.000 0.244 140 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 140 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556