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 2vo9_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMALTEAWLI EKANRKLNAG GMYKITSDKT RNVIKKMAKE GIYLCVAQGY DATA SEQUENCE RSTAEQNALY AQGRTKPGAI VTNAKGGQSN HNYGVAVDLC LYTNDGKDVI DATA SEQUENCE WESTTSRWKK VVAAMKAEGF KWGGDWKSFK DYPHFELCDA VSGEKIPAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.548 177.584 -0.059 0.000 1.274 0 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 0 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 1 M N 1.775 121.325 119.600 -0.084 0.000 2.269 1 M HA 0.489 4.970 4.480 0.001 0.000 0.350 1 M C 0.291 176.493 176.300 -0.163 0.000 1.429 1 M CA 0.342 55.568 55.300 -0.123 0.000 1.063 1 M CB -0.156 32.356 32.600 -0.148 0.000 1.841 1 M HN 0.697 nan 8.290 nan 0.000 0.455 2 A N 5.101 127.822 122.820 -0.166 0.000 2.324 2 A HA 0.727 5.047 4.320 0.001 0.000 0.330 2 A C -0.240 177.141 177.584 -0.338 0.000 1.165 2 A CA -0.798 51.109 52.037 -0.216 0.000 0.813 2 A CB 0.807 19.762 19.000 -0.074 0.000 1.197 2 A HN 0.879 nan 8.150 nan 0.000 0.484 3 L N 2.306 123.186 121.223 -0.571 0.000 2.499 3 L HA 0.186 4.526 4.340 0.001 0.000 0.273 3 L C 1.332 178.042 176.870 -0.267 0.000 1.195 3 L CA -0.115 54.336 54.840 -0.649 0.000 0.882 3 L CB 0.390 41.884 42.059 -0.941 0.000 1.133 3 L HN 0.917 nan 8.230 nan 0.000 0.483 4 T N -1.473 112.998 114.554 -0.139 0.000 2.882 4 T HA 0.073 4.424 4.350 0.001 0.000 0.287 4 T C 0.949 175.719 174.700 0.116 0.000 1.014 4 T CA -0.659 61.450 62.100 0.016 0.000 1.049 4 T CB 1.507 70.399 68.868 0.040 0.000 1.001 4 T HN 0.744 nan 8.240 nan 0.000 0.525 5 E N 1.154 121.418 120.200 0.108 0.000 2.097 5 E HA -0.214 4.136 4.350 0.001 0.000 0.196 5 E C 2.290 178.967 176.600 0.129 0.000 1.000 5 E CA 1.344 57.818 56.400 0.123 0.000 0.804 5 E CB -0.559 29.191 29.700 0.084 0.000 0.740 5 E HN 0.854 nan 8.360 nan 0.000 0.454 6 A N 0.414 123.301 122.820 0.111 0.000 1.933 6 A HA -0.201 4.119 4.320 0.001 0.000 0.218 6 A C 1.852 179.511 177.584 0.126 0.000 1.175 6 A CA 1.402 53.496 52.037 0.095 0.000 0.628 6 A CB -1.163 17.880 19.000 0.071 0.000 0.814 6 A HN 0.681 nan 8.150 nan 0.000 0.444 7 W N 0.429 121.707 121.300 -0.036 0.000 2.358 7 W HA -0.125 4.536 4.660 0.001 0.000 0.303 7 W C 1.761 178.245 176.519 -0.058 0.000 1.208 7 W CA 1.798 59.104 57.345 -0.065 0.000 1.274 7 W CB -0.166 29.227 29.460 -0.110 0.000 1.138 7 W HN 0.259 nan 8.180 nan 0.000 0.515 8 L N 0.024 121.472 121.223 0.376 0.000 2.056 8 L HA -0.266 4.075 4.340 0.001 0.000 0.207 8 L C 2.350 179.276 176.870 0.093 0.000 1.078 8 L CA 0.801 55.811 54.840 0.284 0.000 0.749 8 L CB -0.882 41.372 42.059 0.324 0.000 0.901 8 L HN 0.003 nan 8.230 nan 0.000 0.433 9 I N -0.243 120.370 120.570 0.072 0.000 2.226 9 I HA -0.241 3.929 4.170 0.001 0.000 0.245 9 I C 2.636 178.735 176.117 -0.030 0.000 1.100 9 I CA 1.343 62.660 61.300 0.028 0.000 1.374 9 I CB -1.058 36.963 38.000 0.036 0.000 1.057 9 I HN 0.407 nan 8.210 nan 0.000 0.413 10 E N 1.438 121.586 120.200 -0.086 0.000 2.077 10 E HA -0.216 4.134 4.350 0.001 0.000 0.193 10 E C 2.028 178.515 176.600 -0.190 0.000 0.989 10 E CA 1.119 57.436 56.400 -0.137 0.000 0.800 10 E CB 0.145 29.737 29.700 -0.180 0.000 0.746 10 E HN 0.272 nan 8.360 nan 0.000 0.452 11 K N 0.483 120.697 120.400 -0.311 0.000 2.032 11 K HA -0.090 4.230 4.320 0.001 0.000 0.209 11 K C 2.125 178.685 176.600 -0.067 0.000 1.048 11 K CA 1.215 57.340 56.287 -0.270 0.000 0.927 11 K CB -0.743 31.523 32.500 -0.390 0.000 0.712 11 K HN 0.174 nan 8.250 nan 0.000 0.441 12 A N 2.038 124.851 122.820 -0.011 0.000 1.933 12 A HA -0.183 4.137 4.320 0.001 0.000 0.218 12 A C 1.827 179.423 177.584 0.020 0.000 1.175 12 A CA 1.693 53.750 52.037 0.033 0.000 0.628 12 A CB -0.492 18.538 19.000 0.049 0.000 0.814 12 A HN 0.292 nan 8.150 nan 0.000 0.444 13 N N -0.224 118.474 118.700 -0.003 0.000 2.519 13 N HA -0.085 4.655 4.740 0.001 0.000 0.186 13 N C 1.626 177.137 175.510 0.000 0.000 1.062 13 N CA 0.702 53.752 53.050 0.001 0.000 0.910 13 N CB -0.407 38.073 38.487 -0.011 0.000 0.958 13 N HN 0.541 nan 8.380 nan 0.000 0.445 14 R N 0.446 120.940 120.500 -0.009 0.000 2.091 14 R HA -0.044 4.296 4.340 0.001 0.000 0.238 14 R C 1.530 177.847 176.300 0.029 0.000 1.136 14 R CA 1.084 57.184 56.100 -0.000 0.000 0.959 14 R CB 0.096 30.390 30.300 -0.009 0.000 0.856 14 R HN 0.102 nan 8.270 nan 0.000 0.437 15 K N 0.259 120.687 120.400 0.047 0.000 2.168 15 K HA 0.100 4.420 4.320 0.001 0.000 0.201 15 K C 2.072 178.722 176.600 0.083 0.000 1.049 15 K CA 0.640 56.974 56.287 0.079 0.000 0.974 15 K CB 0.012 32.573 32.500 0.101 0.000 0.792 15 K HN 0.166 nan 8.250 nan 0.000 0.463 16 L N 1.481 122.745 121.223 0.068 0.000 2.291 16 L HA -0.078 4.262 4.340 0.001 0.000 0.214 16 L C 1.086 177.985 176.870 0.049 0.000 1.120 16 L CA 0.678 55.562 54.840 0.072 0.000 0.799 16 L CB -0.293 41.806 42.059 0.066 0.000 0.925 16 L HN 0.075 nan 8.230 nan 0.000 0.446 17 N N 0.532 119.249 118.700 0.029 0.000 2.383 17 N HA 0.114 4.854 4.740 0.001 0.000 0.192 17 N C 0.579 176.085 175.510 -0.007 0.000 1.141 17 N CA 0.134 53.190 53.050 0.009 0.000 0.851 17 N CB 0.069 38.557 38.487 0.002 0.000 0.976 17 N HN 0.133 nan 8.380 nan 0.000 0.465 18 A N 0.040 122.863 122.820 0.006 0.000 2.561 18 A HA 0.317 4.637 4.320 0.001 0.000 0.234 18 A C 1.722 179.244 177.584 -0.104 0.000 1.055 18 A CA 0.447 52.474 52.037 -0.018 0.000 0.756 18 A CB -0.042 18.989 19.000 0.051 0.000 0.986 18 A HN 0.295 nan 8.150 nan 0.000 0.505 19 G N 2.079 110.791 108.800 -0.146 0.000 2.469 19 G HA2 -0.094 3.867 3.960 0.001 0.000 0.220 19 G HA3 -0.094 3.867 3.960 0.001 0.000 0.220 19 G C 1.297 175.960 174.900 -0.395 0.000 1.136 19 G CA 1.261 46.231 45.100 -0.216 0.000 0.759 19 G HN 1.256 nan 8.290 nan 0.000 0.562 20 G N -0.068 108.325 108.800 -0.678 0.000 2.650 20 G HA2 0.125 4.086 3.960 0.001 0.000 0.214 20 G HA3 0.125 4.086 3.960 0.001 0.000 0.214 20 G C 0.876 175.353 174.900 -0.705 0.000 1.136 20 G CA -0.136 44.211 45.100 -1.256 0.000 0.789 20 G HN 0.266 nan 8.290 nan 0.000 0.536 21 M N 1.220 120.644 119.600 -0.293 0.000 2.217 21 M HA 0.260 4.741 4.480 0.001 0.000 0.352 21 M C -0.599 175.642 176.300 -0.097 0.000 1.376 21 M CA -1.072 54.203 55.300 -0.041 0.000 1.107 21 M CB -0.029 32.618 32.600 0.080 0.000 1.723 21 M HN 0.059 nan 8.290 nan 0.000 0.461 22 Y N 1.959 122.289 120.300 0.049 0.000 2.497 22 Y HA -0.045 4.506 4.550 0.001 0.000 0.334 22 Y C 1.621 177.541 175.900 0.035 0.000 1.199 22 Y CA 0.524 58.643 58.100 0.032 0.000 1.425 22 Y CB 0.380 38.865 38.460 0.041 0.000 1.291 22 Y HN 0.647 nan 8.280 nan 0.000 0.562 23 K N 2.452 122.960 120.400 0.180 0.000 2.044 23 K HA -0.240 4.081 4.320 0.001 0.000 0.210 23 K C 1.944 178.611 176.600 0.112 0.000 1.049 23 K CA 1.844 58.197 56.287 0.110 0.000 0.927 23 K CB -0.262 32.285 32.500 0.079 0.000 0.713 23 K HN 0.882 nan 8.250 nan 0.000 0.443 24 I N 0.862 121.500 120.570 0.113 0.000 2.194 24 I HA -0.323 3.847 4.170 0.001 0.000 0.246 24 I C 1.584 177.748 176.117 0.078 0.000 1.093 24 I CA 1.829 63.164 61.300 0.059 0.000 1.355 24 I CB -0.197 37.802 38.000 -0.002 0.000 1.046 24 I HN 0.298 nan 8.210 nan 0.000 0.413 25 T N 0.142 114.776 114.554 0.134 0.000 2.708 25 T HA -0.161 4.190 4.350 0.001 0.000 0.266 25 T C 1.975 176.829 174.700 0.257 0.000 1.037 25 T CA 1.895 64.126 62.100 0.219 0.000 1.146 25 T CB -0.301 68.731 68.868 0.274 0.000 0.865 25 T HN 0.386 nan 8.240 nan 0.000 0.435 26 S N 1.193 117.000 115.700 0.178 0.000 2.383 26 S HA -0.097 4.373 4.470 0.001 0.000 0.227 26 S C 1.846 176.510 174.600 0.106 0.000 1.026 26 S CA 0.915 59.193 58.200 0.131 0.000 0.981 26 S CB -0.376 62.881 63.200 0.096 0.000 0.818 26 S HN 0.427 nan 8.310 nan 0.000 0.472 27 D N 1.282 121.740 120.400 0.096 0.000 2.117 27 D HA -0.012 4.628 4.640 0.001 0.000 0.198 27 D C 1.932 178.280 176.300 0.080 0.000 0.982 27 D CA 1.001 55.043 54.000 0.070 0.000 0.828 27 D CB -0.124 40.709 40.800 0.054 0.000 0.967 27 D HN 0.332 nan 8.370 nan 0.000 0.464 28 K N -0.089 120.387 120.400 0.126 0.000 2.097 28 K HA -0.037 4.284 4.320 0.001 0.000 0.205 28 K C 2.106 178.794 176.600 0.146 0.000 1.050 28 K CA 1.074 57.461 56.287 0.166 0.000 0.938 28 K CB -0.050 32.605 32.500 0.259 0.000 0.718 28 K HN 0.039 nan 8.250 nan 0.000 0.442 29 T N 0.929 115.569 114.554 0.144 0.000 2.708 29 T HA -0.120 4.231 4.350 0.001 0.000 0.266 29 T C 1.802 176.485 174.700 -0.028 0.000 1.037 29 T CA 1.169 63.253 62.100 -0.027 0.000 1.146 29 T CB -0.130 68.722 68.868 -0.027 0.000 0.865 29 T HN 0.222 nan 8.240 nan 0.000 0.435 30 R N 1.082 121.594 120.500 0.020 0.000 2.091 30 R HA -0.083 4.257 4.340 0.001 0.000 0.238 30 R C 2.456 178.759 176.300 0.005 0.000 1.136 30 R CA 1.451 57.562 56.100 0.018 0.000 0.959 30 R CB -0.329 29.990 30.300 0.031 0.000 0.856 30 R HN 0.327 nan 8.270 nan 0.000 0.437 31 N N 0.200 118.905 118.700 0.007 0.000 2.069 31 N HA -0.147 4.593 4.740 0.001 0.000 0.191 31 N C 1.830 177.319 175.510 -0.035 0.000 1.031 31 N CA 1.280 54.328 53.050 -0.005 0.000 0.852 31 N CB -0.458 38.032 38.487 0.005 0.000 1.018 31 N HN 0.025 nan 8.380 nan 0.000 0.423 32 V N 1.509 121.382 119.914 -0.069 0.000 2.358 32 V HA -0.138 3.983 4.120 0.001 0.000 0.246 32 V C 2.250 178.277 176.094 -0.111 0.000 1.047 32 V CA 1.015 63.236 62.300 -0.131 0.000 1.035 32 V CB -0.421 31.254 31.823 -0.245 0.000 0.658 32 V HN 0.222 nan 8.190 nan 0.000 0.452 33 I N -0.223 120.302 120.570 -0.074 0.000 2.151 33 I HA -0.317 3.853 4.170 0.001 0.000 0.243 33 I C 2.557 178.682 176.117 0.013 0.000 1.080 33 I CA 1.841 63.132 61.300 -0.015 0.000 1.339 33 I CB -0.397 37.620 38.000 0.028 0.000 1.039 33 I HN 0.275 nan 8.210 nan 0.000 0.409 34 K N 0.552 120.958 120.400 0.009 0.000 2.057 34 K HA -0.213 4.107 4.320 0.001 0.000 0.206 34 K C 2.182 178.780 176.600 -0.002 0.000 1.050 34 K CA 1.255 57.554 56.287 0.021 0.000 0.935 34 K CB -0.160 32.350 32.500 0.016 0.000 0.715 34 K HN 0.205 nan 8.250 nan 0.000 0.439 35 K N 0.527 120.910 120.400 -0.030 0.000 2.057 35 K HA -0.115 4.205 4.320 0.001 0.000 0.207 35 K C 2.081 178.640 176.600 -0.068 0.000 1.049 35 K CA 1.223 57.480 56.287 -0.049 0.000 0.931 35 K CB 0.108 32.569 32.500 -0.065 0.000 0.714 35 K HN -0.006 nan 8.250 nan 0.000 0.440 36 M N 0.391 119.940 119.600 -0.085 0.000 2.254 36 M HA -0.033 4.448 4.480 0.001 0.000 0.265 36 M C 2.347 178.571 176.300 -0.127 0.000 1.066 36 M CA 1.311 56.541 55.300 -0.116 0.000 1.123 36 M CB -0.903 31.618 32.600 -0.131 0.000 1.388 36 M HN 0.286 nan 8.290 nan 0.000 0.425 37 A N 0.425 123.211 122.820 -0.058 0.000 1.972 37 A HA -0.155 4.165 4.320 0.001 0.000 0.219 37 A C 2.193 179.747 177.584 -0.050 0.000 1.169 37 A CA 1.425 53.445 52.037 -0.029 0.000 0.635 37 A CB -0.533 18.553 19.000 0.143 0.000 0.810 37 A HN 0.476 nan 8.150 nan 0.000 0.446 38 K N -0.217 120.162 120.400 -0.035 0.000 2.362 38 K HA -0.079 4.241 4.320 0.001 0.000 0.200 38 K C 0.851 177.414 176.600 -0.061 0.000 1.046 38 K CA 1.192 57.461 56.287 -0.030 0.000 0.952 38 K CB -0.014 32.473 32.500 -0.021 0.000 0.753 38 K HN 0.600 nan 8.250 nan 0.000 0.466 39 E N -0.440 119.697 120.200 -0.105 0.000 2.465 39 E HA 0.078 4.428 4.350 0.001 0.000 0.195 39 E C 0.405 176.893 176.600 -0.186 0.000 1.028 39 E CA 0.055 56.383 56.400 -0.119 0.000 0.899 39 E CB 0.884 30.516 29.700 -0.114 0.000 1.032 39 E HN 0.396 nan 8.360 nan 0.000 0.468 40 G N 1.901 110.521 108.800 -0.299 0.000 2.136 40 G HA2 -0.278 3.682 3.960 0.001 0.000 0.242 40 G HA3 -0.278 3.682 3.960 0.001 0.000 0.242 40 G C 0.128 174.534 174.900 -0.823 0.000 0.989 40 G CA -0.092 44.701 45.100 -0.512 0.000 0.682 40 G HN 0.263 nan 8.290 nan 0.000 0.522 41 I N 0.652 120.825 120.570 -0.661 0.000 2.355 41 I HA 0.409 4.580 4.170 0.001 0.000 0.288 41 I C -0.361 175.522 176.117 -0.390 0.000 0.999 41 I CA -1.051 59.995 61.300 -0.424 0.000 1.163 41 I CB 1.009 38.898 38.000 -0.186 0.000 1.316 41 I HN 0.091 nan 8.210 nan 0.000 0.454 42 Y N 6.738 127.096 120.300 0.097 0.000 2.369 42 Y HA 0.487 5.037 4.550 0.001 0.000 0.337 42 Y C -0.051 175.970 175.900 0.203 0.000 0.961 42 Y CA -0.761 57.434 58.100 0.157 0.000 1.186 42 Y CB 1.059 39.621 38.460 0.171 0.000 1.139 42 Y HN 0.338 nan 8.280 nan 0.000 0.494 43 L N 3.636 125.046 121.223 0.311 0.000 2.357 43 L HA 0.512 4.852 4.340 0.001 0.000 0.273 43 L C -0.267 176.708 176.870 0.175 0.000 1.080 43 L CA -0.753 54.200 54.840 0.188 0.000 0.803 43 L CB 1.306 43.416 42.059 0.086 0.000 1.174 43 L HN 0.679 nan 8.230 nan 0.000 0.443 44 C N 3.062 122.303 119.300 -0.100 0.000 2.408 44 C HA 0.610 5.071 4.460 0.001 0.000 0.321 44 C C -0.022 174.907 174.990 -0.102 0.000 1.245 44 C CA -0.558 58.279 59.018 -0.302 0.000 1.523 44 C CB 1.132 28.287 27.740 -0.975 0.000 2.178 44 C HN 0.529 nan 8.230 nan 0.000 0.488 45 V N 7.536 127.445 119.914 -0.009 0.000 2.339 45 V HA 0.367 4.487 4.120 0.001 0.000 0.261 45 V C 1.202 177.329 176.094 0.056 0.000 1.058 45 V CA 0.743 63.072 62.300 0.048 0.000 0.897 45 V CB 0.311 32.176 31.823 0.070 0.000 1.052 45 V HN 1.108 nan 8.190 nan 0.000 0.480 46 A N 4.238 127.110 122.820 0.087 0.000 1.930 46 A HA 0.088 4.408 4.320 0.001 0.000 0.215 46 A C 0.972 178.655 177.584 0.165 0.000 1.176 46 A CA 0.972 53.091 52.037 0.136 0.000 0.632 46 A CB 0.138 19.304 19.000 0.277 0.000 0.819 46 A HN 0.648 nan 8.150 nan 0.000 0.445 47 Q N -2.424 117.494 119.800 0.197 0.000 2.379 47 Q HA 0.518 4.859 4.340 0.001 0.000 0.278 47 Q C 0.053 176.211 176.000 0.265 0.000 1.068 47 Q CA 0.265 56.169 55.803 0.168 0.000 0.816 47 Q CB 1.822 30.597 28.738 0.061 0.000 1.387 47 Q HN 0.271 nan 8.270 nan 0.000 0.413 48 G N 0.363 109.323 108.800 0.267 0.000 2.710 48 G HA2 0.126 4.087 3.960 0.001 0.000 0.198 48 G HA3 0.126 4.087 3.960 0.001 0.000 0.198 48 G C -1.074 174.079 174.900 0.421 0.000 1.797 48 G CA 0.068 45.375 45.100 0.345 0.000 0.759 48 G HN 0.401 nan 8.290 nan 0.000 0.808 49 Y N 1.748 122.163 120.300 0.192 0.000 2.309 49 Y HA 0.692 5.242 4.550 0.000 0.000 0.327 49 Y C 0.461 176.432 175.900 0.118 0.000 1.172 49 Y CA -0.327 57.865 58.100 0.153 0.000 1.280 49 Y CB 0.869 39.371 38.460 0.070 0.000 1.234 49 Y HN 0.286 nan 8.280 nan 0.000 0.512 50 R N 3.090 123.255 120.500 -0.558 0.000 2.628 50 R HA 0.444 4.784 4.340 0.001 0.000 0.288 50 R C -0.773 175.147 176.300 -0.632 0.000 0.980 50 R CA -0.661 55.206 56.100 -0.389 0.000 0.891 50 R CB 1.315 31.498 30.300 -0.195 0.000 1.188 50 R HN 0.867 nan 8.270 nan 0.000 0.450 51 S N 0.877 116.420 115.700 -0.262 0.000 2.624 51 S HA 0.030 4.500 4.470 0.001 0.000 0.263 51 S C 1.411 175.921 174.600 -0.149 0.000 1.287 51 S CA 0.084 58.195 58.200 -0.148 0.000 0.990 51 S CB 1.394 64.606 63.200 0.020 0.000 0.950 51 S HN 0.763 nan 8.310 nan 0.000 0.561 52 T N -1.081 113.406 114.554 -0.112 0.000 2.788 52 T HA -0.100 4.251 4.350 0.001 0.000 0.268 52 T C 1.979 176.641 174.700 -0.062 0.000 1.044 52 T CA 1.186 63.226 62.100 -0.099 0.000 1.139 52 T CB -1.131 67.690 68.868 -0.078 0.000 0.867 52 T HN 0.903 nan 8.240 nan 0.000 0.454 53 A N 1.948 124.745 122.820 -0.038 0.000 1.902 53 A HA -0.081 4.239 4.320 0.001 0.000 0.217 53 A C 2.336 179.909 177.584 -0.018 0.000 1.181 53 A CA 1.614 53.639 52.037 -0.020 0.000 0.623 53 A CB -0.694 18.302 19.000 -0.007 0.000 0.818 53 A HN 0.667 nan 8.150 nan 0.000 0.443 54 E N -1.038 119.147 120.200 -0.026 0.000 2.072 54 E HA -0.245 4.106 4.350 0.001 0.000 0.191 54 E C 2.252 178.837 176.600 -0.025 0.000 0.985 54 E CA 1.334 57.721 56.400 -0.023 0.000 0.801 54 E CB -0.128 29.553 29.700 -0.031 0.000 0.750 54 E HN 0.668 nan 8.360 nan 0.000 0.452 55 Q N 1.173 120.946 119.800 -0.046 0.000 2.050 55 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 55 Q C 1.750 177.759 176.000 0.014 0.000 0.980 55 Q CA 1.533 57.319 55.803 -0.029 0.000 0.840 55 Q CB -0.072 28.629 28.738 -0.061 0.000 0.898 55 Q HN 0.139 nan 8.270 nan 0.000 0.424 56 N N -0.245 118.453 118.700 -0.003 0.000 2.149 56 N HA -0.140 4.601 4.740 0.001 0.000 0.188 56 N C 1.387 176.939 175.510 0.070 0.000 1.019 56 N CA 1.407 54.473 53.050 0.027 0.000 0.857 56 N CB -0.427 38.057 38.487 -0.006 0.000 0.997 56 N HN 0.405 nan 8.380 nan 0.000 0.426 57 A N 0.574 123.416 122.820 0.037 0.000 1.929 57 A HA -0.021 4.299 4.320 0.001 0.000 0.216 57 A C 2.097 179.702 177.584 0.036 0.000 1.176 57 A CA 0.749 52.805 52.037 0.032 0.000 0.628 57 A CB -0.383 18.625 19.000 0.014 0.000 0.816 57 A HN 0.087 nan 8.150 nan 0.000 0.444 58 L N -1.729 119.516 121.223 0.036 0.000 2.056 58 L HA -0.107 4.234 4.340 0.001 0.000 0.207 58 L C 2.319 179.214 176.870 0.042 0.000 1.078 58 L CA 1.785 56.639 54.840 0.024 0.000 0.749 58 L CB -1.554 40.514 42.059 0.015 0.000 0.901 58 L HN 0.618 nan 8.230 nan 0.000 0.433 59 Y N 0.273 120.550 120.300 -0.038 0.000 2.274 59 Y HA -0.238 4.312 4.550 0.000 0.000 0.290 59 Y C 2.330 178.208 175.900 -0.035 0.000 1.145 59 Y CA 1.481 59.557 58.100 -0.040 0.000 1.203 59 Y CB -0.057 38.379 38.460 -0.041 0.000 0.984 59 Y HN 0.152 nan 8.280 nan 0.000 0.533 60 A N 0.128 122.990 122.820 0.069 0.000 2.015 60 A HA -0.134 4.187 4.320 0.001 0.000 0.219 60 A C 1.164 178.703 177.584 -0.076 0.000 1.163 60 A CA 0.441 52.480 52.037 0.003 0.000 0.646 60 A CB -0.635 18.393 19.000 0.046 0.000 0.806 60 A HN 0.572 nan 8.150 nan 0.000 0.448 61 Q N -0.976 118.780 119.800 -0.073 0.000 2.262 61 Q HA 0.296 4.637 4.340 0.001 0.000 0.298 61 Q C 1.120 177.049 176.000 -0.119 0.000 1.083 61 Q CA 0.609 56.364 55.803 -0.080 0.000 0.962 61 Q CB -0.035 28.664 28.738 -0.065 0.000 1.104 61 Q HN 0.808 nan 8.270 nan 0.000 0.376 62 G N 2.785 111.530 108.800 -0.092 0.000 2.184 62 G HA2 -0.341 3.619 3.960 0.001 0.000 0.264 62 G HA3 -0.341 3.619 3.960 0.001 0.000 0.264 62 G C 0.773 175.603 174.900 -0.115 0.000 0.975 62 G CA 0.685 45.727 45.100 -0.096 0.000 0.642 62 G HN 0.654 nan 8.290 nan 0.000 0.536 63 R N -1.251 119.170 120.500 -0.132 0.000 2.196 63 R HA 0.222 4.562 4.340 0.001 0.000 0.186 63 R C 2.329 178.588 176.300 -0.068 0.000 1.163 63 R CA 1.233 57.254 56.100 -0.130 0.000 1.146 63 R CB -0.139 30.025 30.300 -0.227 0.000 1.113 63 R HN 0.465 nan 8.270 nan 0.000 0.513 64 T N -0.554 113.970 114.554 -0.049 0.000 3.040 64 T HA 0.254 4.605 4.350 0.001 0.000 0.266 64 T C 0.098 174.787 174.700 -0.017 0.000 1.005 64 T CA -0.435 61.653 62.100 -0.019 0.000 0.906 64 T CB 0.154 69.026 68.868 0.006 0.000 1.082 64 T HN 0.166 nan 8.240 nan 0.000 0.531 65 K N -0.063 120.320 120.400 -0.028 0.000 2.575 65 K HA 0.651 4.971 4.320 0.001 0.000 0.279 65 K C -3.581 173.001 176.600 -0.030 0.000 0.969 65 K CA -2.132 54.142 56.287 -0.022 0.000 0.868 65 K CB 0.755 33.246 32.500 -0.014 0.000 1.457 65 K HN -0.253 nan 8.250 nan 0.000 0.426 66 P HA 0.273 nan 4.420 nan 0.000 0.269 66 P C -0.262 177.020 177.300 -0.031 0.000 1.217 66 P CA 0.632 63.717 63.100 -0.027 0.000 0.783 66 P CB 0.509 32.197 31.700 -0.019 0.000 0.898 67 G N -0.738 108.042 108.800 -0.034 0.000 2.340 67 G HA2 0.384 4.344 3.960 0.001 0.000 0.527 67 G HA3 0.384 4.344 3.960 0.001 0.000 0.527 67 G C -1.287 173.584 174.900 -0.048 0.000 1.381 67 G CA -0.358 44.720 45.100 -0.038 0.000 1.001 67 G HN 0.502 nan 8.290 nan 0.000 0.626 68 A N -0.426 122.364 122.820 -0.049 0.000 2.388 68 A HA 0.658 4.978 4.320 0.001 0.000 0.257 68 A C 0.617 178.159 177.584 -0.070 0.000 1.095 68 A CA 0.371 52.374 52.037 -0.057 0.000 0.791 68 A CB 0.470 19.436 19.000 -0.057 0.000 1.029 68 A HN 2.262 nan 8.150 nan 0.000 0.489 69 I N 2.842 123.366 120.570 -0.076 0.000 2.533 69 I HA 0.323 4.493 4.170 0.001 0.000 0.284 69 I C 0.668 176.738 176.117 -0.079 0.000 1.109 69 I CA 0.437 61.680 61.300 -0.094 0.000 1.412 69 I CB 0.942 38.876 38.000 -0.110 0.000 1.396 69 I HN 0.546 nan 8.210 nan 0.000 0.543 70 V N 2.559 122.426 119.914 -0.079 0.000 3.548 70 V HA 0.433 4.553 4.120 0.001 0.000 0.279 70 V C 0.553 176.622 176.094 -0.041 0.000 1.446 70 V CA 0.711 62.973 62.300 -0.064 0.000 1.023 70 V CB -0.461 31.325 31.823 -0.062 0.000 0.820 70 V HN 0.908 nan 8.190 nan 0.000 0.438 71 T N -0.143 114.386 114.554 -0.041 0.000 2.853 71 T HA 0.436 4.786 4.350 0.001 0.000 0.311 71 T C -0.622 174.076 174.700 -0.003 0.000 1.307 71 T CA -0.283 61.819 62.100 0.004 0.000 1.019 71 T CB 2.051 70.953 68.868 0.057 0.000 1.264 71 T HN 0.145 nan 8.240 nan 0.000 0.497 72 N N 0.858 119.575 118.700 0.028 0.000 2.187 72 N HA 0.320 5.060 4.740 0.001 0.000 0.212 72 N C -0.272 175.350 175.510 0.187 0.000 1.152 72 N CA -0.033 53.048 53.050 0.053 0.000 0.872 72 N CB 1.138 39.545 38.487 -0.133 0.000 1.025 72 N HN 0.680 nan 8.380 nan 0.000 0.514 73 A N 0.976 123.901 122.820 0.176 0.000 2.288 73 A HA 0.467 4.787 4.320 0.001 0.000 0.320 73 A C 0.292 177.840 177.584 -0.061 0.000 1.217 73 A CA -0.531 51.528 52.037 0.036 0.000 0.840 73 A CB 1.371 20.389 19.000 0.029 0.000 1.179 73 A HN -0.018 nan 8.150 nan 0.000 0.504 74 K N 1.222 121.388 120.400 -0.390 0.000 2.118 74 K HA 0.412 4.732 4.320 0.001 0.000 0.240 74 K C 0.850 177.336 176.600 -0.190 0.000 1.035 74 K CA 0.025 56.034 56.287 -0.463 0.000 0.899 74 K CB 0.471 32.617 32.500 -0.591 0.000 1.085 74 K HN 0.796 nan 8.250 nan 0.000 0.498 75 G N -0.451 108.258 108.800 -0.151 0.000 2.225 75 G HA2 0.263 4.224 3.960 0.001 0.000 0.245 75 G HA3 0.263 4.224 3.960 0.001 0.000 0.245 75 G C 0.865 175.708 174.900 -0.095 0.000 1.249 75 G CA 0.414 45.449 45.100 -0.109 0.000 0.919 75 G HN 0.759 nan 8.290 nan 0.000 0.486 76 G N 1.655 110.396 108.800 -0.099 0.000 2.213 76 G HA2 -0.263 3.698 3.960 0.001 0.000 0.236 76 G HA3 -0.263 3.698 3.960 0.001 0.000 0.236 76 G C 0.902 175.870 174.900 0.114 0.000 0.991 76 G CA 0.620 45.702 45.100 -0.030 0.000 0.629 76 G HN 0.758 nan 8.290 nan 0.000 0.517 77 Q N -0.148 119.678 119.800 0.043 0.000 2.217 77 Q HA 0.407 4.747 4.340 0.001 0.000 0.217 77 Q C 0.688 176.741 176.000 0.089 0.000 0.844 77 Q CA 0.629 56.467 55.803 0.057 0.000 0.957 77 Q CB 1.286 29.997 28.738 -0.045 0.000 1.127 77 Q HN 0.398 nan 8.270 nan 0.000 0.503 78 S N 0.277 116.052 115.700 0.124 0.000 2.472 78 S HA 0.255 4.725 4.470 0.001 0.000 0.303 78 S C 0.625 175.397 174.600 0.287 0.000 1.099 78 S CA -0.657 57.652 58.200 0.181 0.000 1.077 78 S CB 0.863 64.166 63.200 0.171 0.000 1.031 78 S HN 0.125 nan 8.310 nan 0.000 0.487 79 N N 2.847 121.740 118.700 0.321 0.000 2.443 79 N HA -0.083 4.657 4.740 0.001 0.000 0.184 79 N C 1.165 176.823 175.510 0.246 0.000 1.037 79 N CA 0.820 54.079 53.050 0.347 0.000 0.896 79 N CB -0.338 38.328 38.487 0.298 0.000 0.959 79 N HN 0.682 nan 8.380 nan 0.000 0.442 80 H N 0.550 119.763 119.070 0.239 0.000 2.489 80 H HA 0.020 4.577 4.556 0.001 0.000 0.293 80 H C 0.925 176.182 175.328 -0.120 0.000 1.066 80 H CA 0.765 56.882 56.048 0.116 0.000 1.305 80 H CB -0.017 29.794 29.762 0.082 0.000 1.386 80 H HN 0.466 nan 8.280 nan 0.000 0.551 81 N N -0.171 118.470 118.700 -0.099 0.000 2.515 81 N HA -0.070 4.670 4.740 0.001 0.000 0.185 81 N C 0.134 175.438 175.510 -0.344 0.000 1.109 81 N CA 0.247 53.024 53.050 -0.455 0.000 0.903 81 N CB 0.211 38.386 38.487 -0.520 0.000 0.969 81 N HN 0.333 nan 8.380 nan 0.000 0.450 82 Y N -0.723 119.706 120.300 0.214 0.000 2.660 82 Y HA 0.324 4.875 4.550 0.001 0.000 0.254 82 Y C 1.415 177.595 175.900 0.468 0.000 1.176 82 Y CA -0.517 57.784 58.100 0.335 0.000 1.195 82 Y CB 0.756 39.353 38.460 0.229 0.000 1.190 82 Y HN -0.020 nan 8.280 nan 0.000 0.535 83 G N 0.885 110.027 108.800 0.569 0.000 2.168 83 G HA2 -0.332 3.628 3.960 0.001 0.000 0.257 83 G HA3 -0.332 3.628 3.960 0.001 0.000 0.257 83 G C 0.689 175.886 174.900 0.496 0.000 0.997 83 G CA 0.895 46.306 45.100 0.517 0.000 0.708 83 G HN 0.631 nan 8.290 nan 0.000 0.520 84 V N -4.084 116.061 119.914 0.385 0.000 3.477 84 V HA 0.820 4.941 4.120 0.001 0.000 0.297 84 V C 0.837 177.071 176.094 0.233 0.000 1.433 84 V CA 0.719 63.176 62.300 0.262 0.000 1.052 84 V CB 0.325 32.245 31.823 0.162 0.000 0.895 84 V HN 1.640 nan 8.190 nan 0.000 0.438 85 A N 1.120 124.024 122.820 0.140 0.000 2.342 85 A HA 0.902 5.222 4.320 0.001 0.000 0.323 85 A C -0.494 177.062 177.584 -0.046 0.000 1.125 85 A CA -0.148 51.816 52.037 -0.121 0.000 0.785 85 A CB 1.998 20.627 19.000 -0.618 0.000 1.221 85 A HN 1.324 nan 8.150 nan 0.000 0.463 86 V N -0.826 119.109 119.914 0.036 0.000 2.876 86 V HA 0.728 4.848 4.120 0.001 0.000 0.312 86 V C -1.392 174.894 176.094 0.320 0.000 1.085 86 V CA -1.027 61.402 62.300 0.216 0.000 0.945 86 V CB 2.147 34.050 31.823 0.133 0.000 1.017 86 V HN 0.668 nan 8.190 nan 0.000 0.428 87 D N 3.554 124.223 120.400 0.448 0.000 2.303 87 D HA 0.663 5.304 4.640 0.001 0.000 0.236 87 D C -0.408 176.128 176.300 0.393 0.000 1.068 87 D CA 0.092 54.369 54.000 0.462 0.000 0.830 87 D CB 1.893 42.964 40.800 0.451 0.000 1.109 87 D HN 0.596 nan 8.370 nan 0.000 0.496 88 L N 1.642 123.161 121.223 0.494 0.000 2.334 88 L HA 0.682 5.022 4.340 0.001 0.000 0.272 88 L C 0.466 177.564 176.870 0.380 0.000 1.020 88 L CA -0.811 54.275 54.840 0.409 0.000 0.812 88 L CB 1.567 43.890 42.059 0.439 0.000 1.264 88 L HN 0.559 nan 8.230 nan 0.000 0.439 89 C N 0.124 119.437 119.300 0.022 0.000 3.275 89 C HA 0.724 5.185 4.460 0.001 0.000 0.373 89 C C -0.656 174.185 174.990 -0.248 0.000 1.934 89 C CA -1.133 57.643 59.018 -0.403 0.000 1.228 89 C CB 1.096 28.064 27.740 -1.287 0.000 2.317 89 C HN 0.674 nan 8.230 nan 0.000 0.437 90 L N 0.624 121.614 121.223 -0.388 0.000 2.331 90 L HA 0.522 4.862 4.340 0.001 0.000 0.275 90 L C -0.931 175.806 176.870 -0.221 0.000 1.022 90 L CA -0.466 54.286 54.840 -0.146 0.000 0.812 90 L CB 1.095 43.122 42.059 -0.054 0.000 1.257 90 L HN 0.701 nan 8.230 nan 0.000 0.435 91 Y N 0.208 120.545 120.300 0.061 0.000 2.320 91 Y HA 0.246 4.797 4.550 0.001 0.000 0.324 91 Y C 1.136 177.077 175.900 0.068 0.000 1.190 91 Y CA -0.595 57.545 58.100 0.067 0.000 1.215 91 Y CB 1.742 40.292 38.460 0.149 0.000 1.221 91 Y HN 0.600 nan 8.280 nan 0.000 0.486 92 T N -2.018 112.665 114.554 0.215 0.000 2.766 92 T HA 0.064 4.414 4.350 0.001 0.000 0.295 92 T C 0.750 175.480 174.700 0.051 0.000 1.024 92 T CA -0.406 61.764 62.100 0.117 0.000 1.018 92 T CB 0.472 69.381 68.868 0.068 0.000 1.002 92 T HN 0.727 nan 8.240 nan 0.000 0.532 93 N N 0.797 119.499 118.700 0.005 0.000 2.289 93 N HA -0.095 4.646 4.740 0.001 0.000 0.184 93 N C 0.910 176.243 175.510 -0.295 0.000 1.016 93 N CA 0.983 53.962 53.050 -0.118 0.000 0.872 93 N CB -0.091 38.379 38.487 -0.027 0.000 0.973 93 N HN 0.800 nan 8.380 nan 0.000 0.433 94 D N -0.644 119.623 120.400 -0.222 0.000 2.342 94 D HA 0.108 4.749 4.640 0.001 0.000 0.221 94 D C 1.084 177.166 176.300 -0.364 0.000 1.101 94 D CA -0.083 53.735 54.000 -0.304 0.000 0.837 94 D CB -0.262 40.428 40.800 -0.185 0.000 0.938 94 D HN 0.153 nan 8.370 nan 0.000 0.508 95 G N 1.220 109.817 108.800 -0.337 0.000 2.166 95 G HA2 -0.348 3.612 3.960 0.001 0.000 0.260 95 G HA3 -0.348 3.612 3.960 0.001 0.000 0.260 95 G C 1.106 176.040 174.900 0.057 0.000 0.986 95 G CA 0.502 45.433 45.100 -0.281 0.000 0.683 95 G HN 0.335 nan 8.290 nan 0.000 0.527 96 K N -0.177 120.255 120.400 0.055 0.000 2.379 96 K HA 0.211 4.531 4.320 0.001 0.000 0.194 96 K C 0.553 177.236 176.600 0.138 0.000 1.031 96 K CA 0.610 56.955 56.287 0.097 0.000 1.037 96 K CB 0.405 32.929 32.500 0.041 0.000 0.824 96 K HN 0.543 nan 8.250 nan 0.000 0.516 97 D N -0.906 119.596 120.400 0.169 0.000 2.677 97 D HA 0.285 4.926 4.640 0.001 0.000 0.298 97 D C -1.330 175.046 176.300 0.127 0.000 1.250 97 D CA -0.592 53.488 54.000 0.133 0.000 0.888 97 D CB 2.008 42.855 40.800 0.079 0.000 1.397 97 D HN -0.185 nan 8.370 nan 0.000 0.461 98 V N -1.522 118.393 119.914 0.002 0.000 3.074 98 V HA 0.771 4.891 4.120 0.001 0.000 0.314 98 V C -0.469 175.500 176.094 -0.208 0.000 1.117 98 V CA -0.713 61.474 62.300 -0.188 0.000 1.014 98 V CB 1.935 33.496 31.823 -0.435 0.000 1.057 98 V HN 0.503 nan 8.190 nan 0.000 0.438 99 I N 1.286 121.655 120.570 -0.336 0.000 2.498 99 I HA 0.458 4.628 4.170 0.001 0.000 0.290 99 I C -1.500 174.361 176.117 -0.427 0.000 1.032 99 I CA -0.170 60.993 61.300 -0.228 0.000 1.073 99 I CB 2.193 40.123 38.000 -0.118 0.000 1.251 99 I HN 0.699 nan 8.210 nan 0.000 0.426 100 W N 5.153 126.349 121.300 -0.174 0.000 2.291 100 W HA 0.495 5.156 4.660 0.000 0.000 0.312 100 W C -0.044 176.272 176.519 -0.337 0.000 1.061 100 W CA -0.319 56.862 57.345 -0.274 0.000 1.296 100 W CB 0.915 30.271 29.460 -0.174 0.000 1.223 100 W HN 0.304 nan 8.180 nan 0.000 0.421 101 E N 1.006 120.954 120.200 -0.420 0.000 2.244 101 E HA 0.358 4.708 4.350 0.001 0.000 0.266 101 E C 0.386 176.629 176.600 -0.596 0.000 0.914 101 E CA -0.338 55.825 56.400 -0.395 0.000 0.794 101 E CB 2.198 31.744 29.700 -0.256 0.000 1.210 101 E HN 0.388 nan 8.360 nan 0.000 0.414 102 S N -0.319 115.201 115.700 -0.301 0.000 2.891 102 S HA -0.024 4.447 4.470 0.001 0.000 0.247 102 S C 1.312 175.959 174.600 0.078 0.000 1.063 102 S CA 0.422 58.448 58.200 -0.290 0.000 0.857 102 S CB 0.163 62.829 63.200 -0.890 0.000 0.800 102 S HN 0.547 nan 8.310 nan 0.000 0.540 103 T N 1.028 115.585 114.554 0.005 0.000 3.275 103 T HA 0.295 4.645 4.350 0.001 0.000 0.298 103 T C 0.450 175.220 174.700 0.116 0.000 0.988 103 T CA 0.200 62.377 62.100 0.129 0.000 0.936 103 T CB -0.229 68.668 68.868 0.047 0.000 1.159 103 T HN 0.544 nan 8.240 nan 0.000 0.519 104 T N 0.545 115.170 114.554 0.119 0.000 2.856 104 T HA 0.300 4.651 4.350 0.001 0.000 0.306 104 T C 1.788 176.551 174.700 0.104 0.000 1.062 104 T CA 0.143 62.299 62.100 0.094 0.000 1.083 104 T CB 1.324 70.245 68.868 0.088 0.000 0.984 104 T HN 0.276 nan 8.240 nan 0.000 0.542 105 S N 1.230 116.967 115.700 0.062 0.000 2.383 105 S HA -0.252 4.218 4.470 0.001 0.000 0.229 105 S C 2.018 176.640 174.600 0.037 0.000 1.030 105 S CA 0.987 59.210 58.200 0.038 0.000 1.002 105 S CB -0.698 62.513 63.200 0.019 0.000 0.829 105 S HN 0.846 nan 8.310 nan 0.000 0.467 106 R N -0.178 120.361 120.500 0.064 0.000 2.092 106 R HA -0.092 4.248 4.340 0.001 0.000 0.231 106 R C 2.242 178.625 176.300 0.138 0.000 1.119 106 R CA 1.410 57.553 56.100 0.071 0.000 0.970 106 R CB -0.648 29.701 30.300 0.082 0.000 0.864 106 R HN 0.734 nan 8.270 nan 0.000 0.440 107 W N 1.793 123.064 121.300 -0.047 0.000 2.388 107 W HA -0.129 4.532 4.660 0.001 0.000 0.294 107 W C 1.549 177.989 176.519 -0.131 0.000 1.212 107 W CA 0.923 58.237 57.345 -0.051 0.000 1.271 107 W CB 0.089 29.558 29.460 0.015 0.000 1.126 107 W HN 0.144 nan 8.180 nan 0.000 0.535 108 K N 0.458 120.832 120.400 -0.043 0.000 2.103 108 K HA -0.203 4.117 4.320 0.001 0.000 0.207 108 K C 1.900 178.349 176.600 -0.251 0.000 1.048 108 K CA 1.472 57.644 56.287 -0.192 0.000 0.930 108 K CB -0.205 32.257 32.500 -0.064 0.000 0.716 108 K HN 0.093 nan 8.250 nan 0.000 0.444 109 K N 0.438 120.724 120.400 -0.190 0.000 2.063 109 K HA -0.125 4.195 4.320 0.001 0.000 0.208 109 K C 2.028 178.436 176.600 -0.320 0.000 1.048 109 K CA 1.271 57.436 56.287 -0.204 0.000 0.928 109 K CB -0.081 32.335 32.500 -0.141 0.000 0.713 109 K HN -0.050 nan 8.250 nan 0.000 0.442 110 V N 0.803 120.436 119.914 -0.467 0.000 2.358 110 V HA -0.203 3.917 4.120 0.001 0.000 0.246 110 V C 2.229 177.877 176.094 -0.743 0.000 1.047 110 V CA 1.356 63.250 62.300 -0.677 0.000 1.035 110 V CB -0.230 30.942 31.823 -1.085 0.000 0.658 110 V HN 0.085 nan 8.190 nan 0.000 0.452 111 V N 0.394 119.848 119.914 -0.766 0.000 2.261 111 V HA -0.262 3.858 4.120 0.001 0.000 0.246 111 V C 2.741 178.601 176.094 -0.390 0.000 1.047 111 V CA 2.134 64.036 62.300 -0.664 0.000 1.015 111 V CB -1.126 30.042 31.823 -1.092 0.000 0.642 111 V HN 0.556 nan 8.190 nan 0.000 0.446 112 A N -0.178 122.448 122.820 -0.322 0.000 1.940 112 A HA -0.142 4.178 4.320 0.001 0.000 0.219 112 A C 2.380 179.857 177.584 -0.178 0.000 1.176 112 A CA 2.205 54.128 52.037 -0.190 0.000 0.631 112 A CB -0.721 18.189 19.000 -0.151 0.000 0.814 112 A HN 0.591 nan 8.150 nan 0.000 0.446 113 A N -1.093 121.579 122.820 -0.246 0.000 1.898 113 A HA -0.044 4.277 4.320 0.001 0.000 0.216 113 A C 2.166 179.619 177.584 -0.218 0.000 1.181 113 A CA 1.768 53.675 52.037 -0.217 0.000 0.620 113 A CB -0.430 18.422 19.000 -0.246 0.000 0.819 113 A HN 0.413 nan 8.150 nan 0.000 0.442 114 M N -0.078 119.301 119.600 -0.370 0.000 2.117 114 M HA -0.105 4.375 4.480 0.001 0.000 0.262 114 M C 1.925 178.241 176.300 0.027 0.000 1.065 114 M CA 1.573 56.648 55.300 -0.375 0.000 1.114 114 M CB -1.105 30.875 32.600 -1.034 0.000 1.361 114 M HN 0.400 nan 8.290 nan 0.000 0.408 115 K N -0.031 120.372 120.400 0.006 0.000 2.097 115 K HA -0.034 4.286 4.320 0.001 0.000 0.205 115 K C 2.011 178.650 176.600 0.064 0.000 1.050 115 K CA 1.296 57.643 56.287 0.101 0.000 0.938 115 K CB -0.216 32.327 32.500 0.071 0.000 0.718 115 K HN 0.285 nan 8.250 nan 0.000 0.442 116 A N 1.526 124.354 122.820 0.013 0.000 2.019 116 A HA -0.155 4.165 4.320 0.001 0.000 0.219 116 A C 1.646 179.242 177.584 0.021 0.000 1.164 116 A CA 1.345 53.384 52.037 0.004 0.000 0.644 116 A CB -0.122 18.864 19.000 -0.024 0.000 0.805 116 A HN 0.165 nan 8.150 nan 0.000 0.449 117 E N -1.587 118.650 120.200 0.062 0.000 2.489 117 E HA 0.178 4.528 4.350 0.001 0.000 0.193 117 E C 1.205 177.811 176.600 0.010 0.000 1.057 117 E CA 0.723 57.168 56.400 0.075 0.000 0.866 117 E CB 0.191 29.998 29.700 0.179 0.000 0.916 117 E HN 0.777 nan 8.360 nan 0.000 0.500 118 G N 0.893 109.712 108.800 0.032 0.000 2.192 118 G HA2 -0.219 3.741 3.960 0.001 0.000 0.193 118 G HA3 -0.219 3.741 3.960 0.001 0.000 0.193 118 G C 0.039 174.904 174.900 -0.059 0.000 0.999 118 G CA -0.480 44.589 45.100 -0.052 0.000 0.659 118 G HN 0.145 nan 8.290 nan 0.000 0.503 119 F N 1.928 121.906 119.950 0.047 0.000 2.459 119 F HA 0.511 5.038 4.527 0.001 0.000 0.346 119 F C 1.256 177.168 175.800 0.186 0.000 1.128 119 F CA 0.201 58.275 58.000 0.123 0.000 1.268 119 F CB 0.754 39.835 39.000 0.135 0.000 1.161 119 F HN -0.108 nan 8.300 nan 0.000 0.583 120 K N 1.531 122.175 120.400 0.406 0.000 2.095 120 K HA 0.269 4.589 4.320 0.001 0.000 0.252 120 K C -1.310 175.542 176.600 0.419 0.000 0.977 120 K CA -0.741 55.766 56.287 0.367 0.000 0.900 120 K CB 1.377 34.056 32.500 0.298 0.000 1.060 120 K HN 0.605 nan 8.250 nan 0.000 0.449 121 W N 0.538 121.840 121.300 0.003 0.000 2.632 121 W HA 0.378 5.039 4.660 0.001 0.000 0.328 121 W C 0.618 176.723 176.519 -0.690 0.000 1.044 121 W CA -0.931 56.213 57.345 -0.334 0.000 1.225 121 W CB 1.404 30.730 29.460 -0.223 0.000 1.396 121 W HN 0.763 nan 8.180 nan 0.000 0.499 122 G N 2.034 110.066 108.800 -1.280 0.000 2.598 122 G HA2 -0.044 3.916 3.960 0.001 0.000 0.215 122 G HA3 -0.044 3.916 3.960 0.001 0.000 0.215 122 G C 1.222 174.951 174.900 -1.952 0.000 1.131 122 G CA 0.682 44.423 45.100 -2.265 0.000 0.785 122 G HN 0.809 nan 8.290 nan 0.000 0.539 123 G N 0.214 107.488 108.800 -2.544 0.000 2.598 123 G HA2 -0.015 3.945 3.960 0.001 0.000 0.215 123 G HA3 -0.015 3.945 3.960 0.001 0.000 0.215 123 G C 1.141 175.251 174.900 -1.316 0.000 1.131 123 G CA 0.631 44.259 45.100 -2.453 0.000 0.785 123 G HN 0.320 nan 8.290 nan 0.000 0.539 124 D N -0.673 119.188 120.400 -0.899 0.000 2.350 124 D HA 0.036 4.676 4.640 0.001 0.000 0.213 124 D C 0.460 176.717 176.300 -0.071 0.000 1.031 124 D CA -0.362 53.488 54.000 -0.251 0.000 0.861 124 D CB 0.141 40.961 40.800 0.033 0.000 0.926 124 D HN 0.181 nan 8.370 nan 0.000 0.520 125 W N 2.029 123.196 121.300 -0.223 0.000 2.209 125 W HA 0.074 4.735 4.660 0.000 0.000 0.344 125 W C 1.644 178.091 176.519 -0.119 0.000 1.285 125 W CA -0.733 56.526 57.345 -0.143 0.000 1.267 125 W CB 0.324 29.688 29.460 -0.160 0.000 1.167 125 W HN -0.131 nan 8.180 nan 0.000 0.574 126 K N 0.996 121.496 120.400 0.166 0.000 2.283 126 K HA -0.064 4.257 4.320 0.001 0.000 0.202 126 K C 0.727 177.345 176.600 0.029 0.000 1.048 126 K CA 1.109 57.438 56.287 0.070 0.000 0.948 126 K CB 0.119 32.649 32.500 0.050 0.000 0.742 126 K HN 0.416 nan 8.250 nan 0.000 0.458 127 S N -1.445 114.292 115.700 0.061 0.000 2.638 127 S HA 0.389 4.860 4.470 0.001 0.000 0.274 127 S C -0.277 174.382 174.600 0.097 0.000 1.157 127 S CA -0.970 57.212 58.200 -0.030 0.000 0.826 127 S CB 0.583 63.765 63.200 -0.030 0.000 1.139 127 S HN 0.186 nan 8.310 nan 0.000 0.474 128 F N -0.230 119.711 119.950 -0.016 0.000 3.004 128 F HA -0.176 4.352 4.527 0.001 0.000 0.264 128 F C 0.606 176.416 175.800 0.018 0.000 0.979 128 F CA 0.631 58.623 58.000 -0.013 0.000 0.896 128 F CB -1.562 37.423 39.000 -0.026 0.000 0.813 128 F HN 0.590 nan 8.300 nan 0.000 0.804 129 K N 0.750 121.122 120.400 -0.046 0.000 2.469 129 K HA 0.132 4.453 4.320 0.001 0.000 0.274 129 K C 0.306 176.636 176.600 -0.450 0.000 0.983 129 K CA 0.203 56.282 56.287 -0.347 0.000 0.974 129 K CB 0.336 32.366 32.500 -0.784 0.000 0.913 129 K HN 0.155 nan 8.250 nan 0.000 0.493 130 D N 2.063 122.058 120.400 -0.675 0.000 2.363 130 D HA 0.122 4.763 4.640 0.001 0.000 0.258 130 D C -0.298 175.691 176.300 -0.517 0.000 1.259 130 D CA -0.367 53.375 54.000 -0.429 0.000 0.921 130 D CB 0.189 40.861 40.800 -0.212 0.000 1.201 130 D HN 0.374 nan 8.370 nan 0.000 0.524 131 Y N 1.711 121.918 120.300 -0.155 0.000 2.314 131 Y HA 0.062 4.613 4.550 0.001 0.000 0.293 131 Y C -0.716 175.456 175.900 0.453 0.000 1.129 131 Y CA 0.629 58.755 58.100 0.044 0.000 1.201 131 Y CB -0.993 37.569 38.460 0.169 0.000 0.999 131 Y HN 0.394 nan 8.280 nan 0.000 0.541 132 P HA -0.124 nan 4.420 nan 0.000 0.226 132 P C -0.121 177.444 177.300 0.441 0.000 1.153 132 P CA 1.344 64.807 63.100 0.604 0.000 0.777 132 P CB -0.078 31.967 31.700 0.575 0.000 0.794 133 H N -0.605 118.476 119.070 0.019 0.000 2.527 133 H HA 0.434 4.991 4.556 0.001 0.000 0.321 133 H C -0.814 174.298 175.328 -0.359 0.000 1.087 133 H CA -0.241 55.792 56.048 -0.025 0.000 1.337 133 H CB -0.009 29.713 29.762 -0.067 0.000 1.440 133 H HN -0.207 nan 8.280 nan 0.000 0.490 134 F N 2.511 122.301 119.950 -0.266 0.000 2.576 134 F HA 0.305 4.832 4.527 0.001 0.000 0.313 134 F C -0.559 175.160 175.800 -0.135 0.000 1.078 134 F CA -0.844 57.093 58.000 -0.104 0.000 0.921 134 F CB 1.998 40.878 39.000 -0.200 0.000 1.232 134 F HN 0.620 nan 8.300 nan 0.000 0.459 135 E N 2.673 123.115 120.200 0.405 0.000 2.292 135 E HA 0.361 4.712 4.350 0.001 0.000 0.272 135 E C -0.589 176.202 176.600 0.317 0.000 0.881 135 E CA -0.690 55.927 56.400 0.362 0.000 0.754 135 E CB 2.244 32.124 29.700 0.299 0.000 1.201 135 E HN 0.668 nan 8.360 nan 0.000 0.425 136 L N 0.682 121.921 121.223 0.027 0.000 2.141 136 L HA 0.013 4.354 4.340 0.001 0.000 0.209 136 L C 0.676 177.476 176.870 -0.117 0.000 1.094 136 L CA 1.242 55.875 54.840 -0.345 0.000 0.763 136 L CB -0.144 41.625 42.059 -0.484 0.000 0.908 136 L HN 0.861 nan 8.230 nan 0.000 0.437 137 C N -4.450 114.847 119.300 -0.005 0.000 3.321 137 C HA 0.361 4.822 4.460 0.001 0.000 0.329 137 C C -0.390 174.639 174.990 0.066 0.000 1.394 137 C CA -1.327 57.700 59.018 0.014 0.000 1.291 137 C CB 1.283 28.996 27.740 -0.044 0.000 1.606 137 C HN 0.168 nan 8.230 nan 0.000 0.463 138 D N 0.599 121.029 120.400 0.049 0.000 2.564 138 D HA 0.505 5.146 4.640 0.001 0.000 0.226 138 D C 1.155 177.430 176.300 -0.042 0.000 1.149 138 D CA 0.407 54.435 54.000 0.047 0.000 0.994 138 D CB 0.896 41.721 40.800 0.043 0.000 1.029 138 D HN 0.834 nan 8.370 nan 0.000 0.517 139 A N 2.282 125.058 122.820 -0.074 0.000 1.933 139 A HA -0.135 4.186 4.320 0.001 0.000 0.218 139 A C 2.277 179.620 177.584 -0.403 0.000 1.175 139 A CA 1.131 53.006 52.037 -0.269 0.000 0.628 139 A CB -0.431 18.368 19.000 -0.334 0.000 0.814 139 A HN 0.428 nan 8.150 nan 0.000 0.444 140 V N -0.136 119.623 119.914 -0.259 0.000 2.324 140 V HA -0.240 3.880 4.120 0.001 0.000 0.250 140 V C 2.550 178.567 176.094 -0.128 0.000 1.060 140 V CA 2.392 64.600 62.300 -0.153 0.000 1.042 140 V CB -0.666 31.176 31.823 0.031 0.000 0.650 140 V HN 0.545 nan 8.190 nan 0.000 0.450 141 S N -0.891 114.746 115.700 -0.104 0.000 2.603 141 S HA 0.259 4.730 4.470 0.001 0.000 0.220 141 S C 1.481 176.028 174.600 -0.088 0.000 0.967 141 S CA 0.845 58.995 58.200 -0.084 0.000 0.920 141 S CB 0.436 63.596 63.200 -0.066 0.000 0.773 141 S HN 0.948 nan 8.310 nan 0.000 0.529 142 G N 1.455 110.182 108.800 -0.123 0.000 2.163 142 G HA2 -0.174 3.786 3.960 0.001 0.000 0.213 142 G HA3 -0.174 3.786 3.960 0.001 0.000 0.213 142 G C -0.342 174.501 174.900 -0.096 0.000 0.991 142 G CA -0.534 44.499 45.100 -0.112 0.000 0.653 142 G HN 0.493 nan 8.290 nan 0.000 0.518 143 E N 0.878 121.022 120.200 -0.093 0.000 2.392 143 E HA 0.290 4.641 4.350 0.001 0.000 0.264 143 E C 0.376 176.923 176.600 -0.090 0.000 1.024 143 E CA -0.023 56.334 56.400 -0.073 0.000 0.903 143 E CB 0.706 30.376 29.700 -0.051 0.000 0.963 143 E HN 0.305 nan 8.360 nan 0.000 0.432 144 K N 2.244 122.598 120.400 -0.077 0.000 2.401 144 K HA 0.119 4.439 4.320 0.001 0.000 0.278 144 K C -0.005 176.529 176.600 -0.110 0.000 1.018 144 K CA 0.003 56.239 56.287 -0.086 0.000 0.981 144 K CB 0.388 32.847 32.500 -0.069 0.000 0.933 144 K HN 0.347 nan 8.250 nan 0.000 0.477 145 I N 5.513 125.997 120.570 -0.144 0.000 2.496 145 I HA 0.067 4.237 4.170 0.001 0.000 0.285 145 I C -1.747 174.250 176.117 -0.201 0.000 1.080 145 I CA -1.989 59.181 61.300 -0.215 0.000 1.404 145 I CB 0.369 38.153 38.000 -0.360 0.000 1.403 145 I HN 0.389 nan 8.210 nan 0.000 0.539 146 P HA 0.266 nan 4.420 nan 0.000 0.275 146 P C -0.670 176.540 177.300 -0.150 0.000 1.228 146 P CA -0.434 62.578 63.100 -0.146 0.000 0.786 146 P CB 0.812 32.428 31.700 -0.140 0.000 0.927 147 A N 2.381 125.139 122.820 -0.103 0.000 2.304 147 A HA 0.630 4.950 4.320 0.001 0.000 0.271 147 A C 0.499 178.049 177.584 -0.057 0.000 1.091 147 A CA 0.192 52.183 52.037 -0.076 0.000 0.812 147 A CB -0.508 18.461 19.000 -0.051 0.000 1.056 147 A HN 0.868 nan 8.150 nan 0.000 0.489 148 A N 0.000 122.800 122.820 -0.033 0.000 2.254 148 A HA 0.000 4.320 4.320 0.001 0.000 0.244 148 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 148 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486