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 1a3a_1_D DATA FIRST_RESID 4 DATA SEQUENCE LFKLGAENIF LGRKAATKEE AIRFAGEQLV KGGYVEPEYV QAMLDREKLT DATA SEQUENCE PTYLGESIAV PHGTVEAKDR VLKTGVVFCQ YPEGVRFGEE EDDIARLVIG DATA SEQUENCE IAARNNEHIQ VITSLTNALD DESVIERLAH TTSVDEVLEL LAGR 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.928 176.870 0.096 0.000 1.165 4 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 4 L CB 0.000 42.103 42.059 0.073 0.000 0.961 5 F N -0.263 119.687 119.950 0.000 0.000 2.578 5 F HA 0.720 5.247 4.527 0.001 0.000 0.311 5 F C -0.253 175.554 175.800 0.011 0.000 1.094 5 F CA -1.151 56.852 58.000 0.004 0.000 0.923 5 F CB 0.930 39.917 39.000 -0.022 0.000 1.230 5 F HN -0.291 nan 8.300 nan 0.000 0.450 6 K N 2.512 123.052 120.400 0.233 0.000 2.218 6 K HA 0.595 4.917 4.320 0.003 0.000 0.276 6 K C -1.538 175.192 176.600 0.218 0.000 1.022 6 K CA -0.768 55.609 56.287 0.150 0.000 0.946 6 K CB 1.843 34.427 32.500 0.141 0.000 1.000 6 K HN 0.680 nan 8.250 nan 0.000 0.468 7 L N 1.180 122.478 121.223 0.125 0.000 2.438 7 L HA 0.564 4.906 4.340 0.003 0.000 0.270 7 L C -0.453 176.438 176.870 0.034 0.000 0.972 7 L CA 0.091 55.000 54.840 0.115 0.000 0.831 7 L CB 1.933 44.078 42.059 0.142 0.000 1.273 7 L HN 0.816 nan 8.230 nan 0.000 0.405 8 G N 1.684 110.493 108.800 0.016 0.000 2.782 8 G HA2 0.550 4.513 3.960 0.003 0.000 0.304 8 G HA3 0.550 4.513 3.960 0.003 0.000 0.304 8 G C 0.121 174.986 174.900 -0.057 0.000 1.315 8 G CA 0.007 45.097 45.100 -0.018 0.000 0.791 8 G HN 0.749 nan 8.290 nan 0.000 0.519 9 A N -0.357 122.425 122.820 -0.063 0.000 1.933 9 A HA -0.011 4.311 4.320 0.003 0.000 0.218 9 A C 1.979 179.479 177.584 -0.139 0.000 1.175 9 A CA 2.270 54.250 52.037 -0.096 0.000 0.628 9 A CB -0.726 18.238 19.000 -0.062 0.000 0.814 9 A HN 0.857 nan 8.150 nan 0.000 0.444 10 E N 0.540 120.695 120.200 -0.075 0.000 2.333 10 E HA -0.180 4.173 4.350 0.003 0.000 0.198 10 E C 0.403 176.946 176.600 -0.095 0.000 1.007 10 E CA 1.214 57.586 56.400 -0.048 0.000 0.845 10 E CB -0.356 29.366 29.700 0.036 0.000 0.766 10 E HN 0.705 nan 8.360 nan 0.000 0.507 11 N N 0.890 119.506 118.700 -0.141 0.000 2.365 11 N HA 0.212 4.954 4.740 0.003 0.000 0.257 11 N C -0.664 174.696 175.510 -0.250 0.000 1.287 11 N CA -0.299 52.690 53.050 -0.101 0.000 0.882 11 N CB 0.162 38.728 38.487 0.131 0.000 1.250 11 N HN 0.126 nan 8.380 nan 0.000 0.507 12 I N 0.833 121.084 120.570 -0.531 0.000 2.389 12 I HA 0.408 4.580 4.170 0.003 0.000 0.288 12 I C -1.154 174.620 176.117 -0.572 0.000 0.999 12 I CA -0.819 60.304 61.300 -0.294 0.000 1.129 12 I CB 0.962 38.865 38.000 -0.162 0.000 1.288 12 I HN -0.174 nan 8.210 nan 0.000 0.444 13 F N 6.835 126.927 119.950 0.238 0.000 2.513 13 F HA 0.498 5.027 4.527 0.003 0.000 0.358 13 F C -0.230 175.598 175.800 0.046 0.000 1.118 13 F CA -0.489 57.599 58.000 0.147 0.000 1.037 13 F CB 0.894 40.034 39.000 0.234 0.000 1.276 13 F HN 0.103 nan 8.300 nan 0.000 0.446 14 L N 1.774 123.076 121.223 0.130 0.000 2.375 14 L HA 0.673 5.015 4.340 0.003 0.000 0.268 14 L C 1.150 178.000 176.870 -0.034 0.000 1.058 14 L CA -0.979 53.890 54.840 0.049 0.000 0.803 14 L CB 1.329 43.422 42.059 0.057 0.000 1.212 14 L HN 0.848 nan 8.230 nan 0.000 0.451 15 G N 1.165 109.921 108.800 -0.075 0.000 2.305 15 G HA2 -0.252 3.710 3.960 0.003 0.000 0.287 15 G HA3 -0.252 3.710 3.960 0.003 0.000 0.287 15 G C 0.371 175.175 174.900 -0.160 0.000 1.036 15 G CA 0.079 45.127 45.100 -0.087 0.000 0.887 15 G HN 0.610 nan 8.290 nan 0.000 0.505 16 R N -0.671 119.620 120.500 -0.349 0.000 2.583 16 R HA 0.671 5.013 4.340 0.003 0.000 0.268 16 R C 0.246 176.408 176.300 -0.231 0.000 1.101 16 R CA -0.134 55.692 56.100 -0.457 0.000 1.180 16 R CB 0.760 30.480 30.300 -0.968 0.000 1.128 16 R HN 0.265 nan 8.270 nan 0.000 0.568 17 K N -0.255 120.127 120.400 -0.029 0.000 2.498 17 K HA 0.612 4.934 4.320 0.003 0.000 0.254 17 K C -1.628 175.104 176.600 0.220 0.000 0.933 17 K CA -0.631 55.750 56.287 0.157 0.000 0.806 17 K CB 2.540 35.070 32.500 0.049 0.000 1.301 17 K HN 0.696 nan 8.250 nan 0.000 0.432 18 A N 0.901 123.826 122.820 0.176 0.000 2.513 18 A HA 0.629 4.951 4.320 0.003 0.000 0.296 18 A C -0.152 177.409 177.584 -0.038 0.000 1.052 18 A CA -0.399 51.659 52.037 0.035 0.000 0.714 18 A CB 1.489 20.457 19.000 -0.053 0.000 1.279 18 A HN 0.744 nan 8.150 nan 0.000 0.397 19 A N 1.252 124.046 122.820 -0.043 0.000 2.016 19 A HA 0.417 4.739 4.320 0.003 0.000 0.217 19 A C 1.267 178.791 177.584 -0.099 0.000 1.162 19 A CA 2.002 54.005 52.037 -0.057 0.000 0.662 19 A CB -0.311 18.664 19.000 -0.043 0.000 0.812 19 A HN 1.881 nan 8.150 nan 0.000 0.450 20 T N -3.897 110.579 114.554 -0.129 0.000 2.906 20 T HA 0.447 4.799 4.350 0.003 0.000 0.295 20 T C 0.575 175.109 174.700 -0.278 0.000 1.075 20 T CA -0.174 61.813 62.100 -0.187 0.000 1.005 20 T CB 1.788 70.561 68.868 -0.158 0.000 1.136 20 T HN 0.297 nan 8.240 nan 0.000 0.498 21 K N 0.630 120.767 120.400 -0.439 0.000 2.148 21 K HA -0.107 4.215 4.320 0.003 0.000 0.204 21 K C 1.349 177.691 176.600 -0.429 0.000 1.050 21 K CA 1.436 57.269 56.287 -0.758 0.000 0.942 21 K CB -0.248 31.338 32.500 -1.523 0.000 0.724 21 K HN 0.578 nan 8.250 nan 0.000 0.446 22 E N 1.624 121.652 120.200 -0.286 0.000 2.077 22 E HA -0.157 4.195 4.350 0.003 0.000 0.193 22 E C 1.855 178.403 176.600 -0.085 0.000 0.989 22 E CA 1.704 58.008 56.400 -0.161 0.000 0.800 22 E CB -0.044 29.578 29.700 -0.129 0.000 0.746 22 E HN 0.484 nan 8.360 nan 0.000 0.452 23 E N 0.289 120.441 120.200 -0.079 0.000 2.077 23 E HA -0.177 4.176 4.350 0.003 0.000 0.193 23 E C 2.064 178.693 176.600 0.048 0.000 0.989 23 E CA 1.010 57.402 56.400 -0.013 0.000 0.800 23 E CB -0.184 29.504 29.700 -0.020 0.000 0.746 23 E HN 0.290 nan 8.360 nan 0.000 0.452 24 A N 1.167 123.986 122.820 -0.002 0.000 1.902 24 A HA -0.169 4.153 4.320 0.003 0.000 0.217 24 A C 2.190 179.901 177.584 0.212 0.000 1.181 24 A CA 1.093 53.190 52.037 0.099 0.000 0.623 24 A CB -0.579 18.358 19.000 -0.105 0.000 0.818 24 A HN 0.139 nan 8.150 nan 0.000 0.443 25 I N -1.060 119.595 120.570 0.141 0.000 2.226 25 I HA -0.247 3.925 4.170 0.003 0.000 0.245 25 I C 2.704 178.877 176.117 0.094 0.000 1.100 25 I CA 1.685 63.065 61.300 0.133 0.000 1.374 25 I CB -0.316 37.724 38.000 0.065 0.000 1.057 25 I HN 0.371 nan 8.210 nan 0.000 0.413 26 R N 0.670 121.215 120.500 0.075 0.000 2.096 26 R HA -0.228 4.114 4.340 0.003 0.000 0.235 26 R C 2.397 178.752 176.300 0.091 0.000 1.127 26 R CA 1.645 57.783 56.100 0.062 0.000 0.968 26 R CB -0.339 29.990 30.300 0.048 0.000 0.861 26 R HN 0.271 nan 8.270 nan 0.000 0.440 27 F N 0.894 120.850 119.950 0.010 0.000 2.113 27 F HA -0.051 4.477 4.527 0.003 0.000 0.297 27 F C 2.112 177.885 175.800 -0.046 0.000 1.103 27 F CA 1.467 59.452 58.000 -0.024 0.000 1.248 27 F CB -0.593 38.402 39.000 -0.009 0.000 0.999 27 F HN 0.091 nan 8.300 nan 0.000 0.475 28 A N 0.537 123.381 122.820 0.040 0.000 1.883 28 A HA -0.112 4.210 4.320 0.003 0.000 0.217 28 A C 2.504 180.036 177.584 -0.087 0.000 1.186 28 A CA 1.913 53.918 52.037 -0.053 0.000 0.624 28 A CB -1.885 17.178 19.000 0.105 0.000 0.822 28 A HN 0.541 nan 8.150 nan 0.000 0.444 29 G N -0.647 108.150 108.800 -0.005 0.000 2.440 29 G HA2 -0.242 3.720 3.960 0.003 0.000 0.218 29 G HA3 -0.242 3.720 3.960 0.003 0.000 0.218 29 G C 1.428 176.320 174.900 -0.012 0.000 1.154 29 G CA 1.069 46.198 45.100 0.048 0.000 0.767 29 G HN 0.668 nan 8.290 nan 0.000 0.552 30 E N -0.161 119.976 120.200 -0.105 0.000 2.110 30 E HA -0.131 4.221 4.350 0.003 0.000 0.193 30 E C 2.750 179.234 176.600 -0.193 0.000 0.988 30 E CA 0.921 57.238 56.400 -0.138 0.000 0.804 30 E CB -0.004 29.595 29.700 -0.170 0.000 0.745 30 E HN 0.317 nan 8.360 nan 0.000 0.458 31 Q N 0.182 119.772 119.800 -0.351 0.000 2.172 31 Q HA -0.058 4.285 4.340 0.003 0.000 0.200 31 Q C 2.358 178.365 176.000 0.012 0.000 0.964 31 Q CA 0.783 56.424 55.803 -0.269 0.000 0.855 31 Q CB -0.095 28.315 28.738 -0.547 0.000 0.918 31 Q HN 0.367 nan 8.270 nan 0.000 0.444 32 L N -0.278 120.966 121.223 0.035 0.000 2.083 32 L HA -0.150 4.192 4.340 0.003 0.000 0.209 32 L C 2.379 179.347 176.870 0.163 0.000 1.083 32 L CA 0.691 55.634 54.840 0.172 0.000 0.752 32 L CB -0.455 41.650 42.059 0.075 0.000 0.899 32 L HN 0.014 nan 8.230 nan 0.000 0.433 33 V N -0.009 119.944 119.914 0.066 0.000 2.307 33 V HA -0.294 3.828 4.120 0.003 0.000 0.245 33 V C 2.568 178.668 176.094 0.010 0.000 1.045 33 V CA 1.804 64.124 62.300 0.035 0.000 1.024 33 V CB -0.472 31.366 31.823 0.025 0.000 0.651 33 V HN 0.437 nan 8.190 nan 0.000 0.449 34 K N 0.348 120.751 120.400 0.005 0.000 2.103 34 K HA -0.171 4.151 4.320 0.003 0.000 0.207 34 K C 1.797 178.391 176.600 -0.011 0.000 1.048 34 K CA 1.736 58.023 56.287 -0.001 0.000 0.930 34 K CB -0.482 32.016 32.500 -0.003 0.000 0.716 34 K HN 0.530 nan 8.250 nan 0.000 0.444 35 G N -0.690 108.113 108.800 0.005 0.000 3.088 35 G HA2 0.139 4.101 3.960 0.003 0.000 0.212 35 G HA3 0.139 4.101 3.960 0.003 0.000 0.212 35 G C 0.707 175.329 174.900 -0.463 0.000 1.173 35 G CA 0.315 45.316 45.100 -0.166 0.000 0.779 35 G HN 0.515 nan 8.290 nan 0.000 0.540 36 G N -0.822 107.820 108.800 -0.263 0.000 2.160 36 G HA2 -0.359 3.603 3.960 0.003 0.000 0.251 36 G HA3 -0.359 3.603 3.960 0.003 0.000 0.251 36 G C 0.773 175.516 174.900 -0.262 0.000 1.008 36 G CA 0.729 45.688 45.100 -0.236 0.000 0.724 36 G HN 0.451 nan 8.290 nan 0.000 0.514 37 Y N -0.487 119.783 120.300 -0.050 0.000 2.286 37 Y HA 0.343 4.896 4.550 0.005 0.000 0.293 37 Y C 1.846 177.659 175.900 -0.144 0.000 1.124 37 Y CA 1.242 59.291 58.100 -0.084 0.000 1.178 37 Y CB 0.095 38.502 38.460 -0.087 0.000 1.010 37 Y HN 0.752 nan 8.280 nan 0.000 0.536 38 V N -2.992 116.917 119.914 -0.008 0.000 3.078 38 V HA 0.510 4.632 4.120 0.003 0.000 0.311 38 V C -0.700 175.389 176.094 -0.010 0.000 1.138 38 V CA -1.614 60.627 62.300 -0.098 0.000 1.007 38 V CB 2.203 33.837 31.823 -0.314 0.000 1.045 38 V HN -0.017 nan 8.190 nan 0.000 0.432 39 E N 2.192 122.405 120.200 0.023 0.000 2.314 39 E HA 0.367 4.719 4.350 0.003 0.000 0.262 39 E C -1.938 174.713 176.600 0.085 0.000 1.093 39 E CA -1.705 54.723 56.400 0.046 0.000 0.908 39 E CB 1.427 31.154 29.700 0.045 0.000 1.091 39 E HN 0.591 nan 8.360 nan 0.000 0.425 40 P HA -0.203 nan 4.420 nan 0.000 0.217 40 P C 0.408 177.758 177.300 0.083 0.000 1.151 40 P CA 1.351 64.490 63.100 0.065 0.000 0.849 40 P CB 0.219 31.943 31.700 0.039 0.000 0.787 41 E N -2.218 118.033 120.200 0.086 0.000 2.265 41 E HA -0.202 4.150 4.350 0.003 0.000 0.196 41 E C 1.731 178.393 176.600 0.104 0.000 0.996 41 E CA 0.721 57.167 56.400 0.077 0.000 0.832 41 E CB -0.940 28.802 29.700 0.070 0.000 0.756 41 E HN 0.371 nan 8.360 nan 0.000 0.491 42 Y N 0.062 120.376 120.300 0.022 0.000 2.352 42 Y HA -0.204 4.347 4.550 0.002 0.000 0.292 42 Y C 1.808 177.716 175.900 0.013 0.000 1.136 42 Y CA 0.822 58.938 58.100 0.027 0.000 1.227 42 Y CB 0.069 38.556 38.460 0.044 0.000 0.991 42 Y HN -0.102 nan 8.280 nan 0.000 0.545 43 V N -0.029 119.943 119.914 0.095 0.000 2.295 43 V HA -0.326 3.796 4.120 0.003 0.000 0.246 43 V C 2.281 178.336 176.094 -0.065 0.000 1.049 43 V CA 2.195 64.507 62.300 0.020 0.000 1.024 43 V CB -0.852 30.993 31.823 0.037 0.000 0.648 43 V HN 0.306 nan 8.190 nan 0.000 0.447 44 Q N 0.627 120.394 119.800 -0.054 0.000 2.167 44 Q HA -0.066 4.276 4.340 0.003 0.000 0.202 44 Q C 2.093 178.021 176.000 -0.120 0.000 0.970 44 Q CA 1.914 57.675 55.803 -0.070 0.000 0.855 44 Q CB -0.662 28.052 28.738 -0.041 0.000 0.911 44 Q HN 0.598 nan 8.270 nan 0.000 0.438 45 A N -0.068 122.649 122.820 -0.170 0.000 1.972 45 A HA -0.171 4.152 4.320 0.003 0.000 0.219 45 A C 2.043 179.430 177.584 -0.328 0.000 1.169 45 A CA 1.665 53.558 52.037 -0.240 0.000 0.635 45 A CB -0.519 18.311 19.000 -0.284 0.000 0.810 45 A HN 0.508 nan 8.150 nan 0.000 0.446 46 M N -0.823 118.547 119.600 -0.384 0.000 2.175 46 M HA -0.032 4.450 4.480 0.003 0.000 0.264 46 M C 1.992 178.174 176.300 -0.198 0.000 1.063 46 M CA 1.184 56.292 55.300 -0.320 0.000 1.119 46 M CB -0.415 32.050 32.600 -0.225 0.000 1.377 46 M HN 0.341 nan 8.290 nan 0.000 0.415 47 L N -0.176 120.958 121.223 -0.148 0.000 2.109 47 L HA -0.193 4.149 4.340 0.003 0.000 0.207 47 L C 1.971 178.772 176.870 -0.116 0.000 1.086 47 L CA 0.796 55.569 54.840 -0.112 0.000 0.760 47 L CB -0.751 41.256 42.059 -0.086 0.000 0.910 47 L HN 0.249 nan 8.230 nan 0.000 0.437 48 D N 0.028 120.355 120.400 -0.121 0.000 2.104 48 D HA -0.222 4.420 4.640 0.003 0.000 0.194 48 D C 2.217 178.446 176.300 -0.118 0.000 0.994 48 D CA 1.160 55.097 54.000 -0.105 0.000 0.830 48 D CB -0.143 40.600 40.800 -0.096 0.000 0.959 48 D HN 0.093 nan 8.370 nan 0.000 0.452 49 R N 1.192 121.591 120.500 -0.168 0.000 2.096 49 R HA -0.138 4.204 4.340 0.003 0.000 0.235 49 R C 1.899 178.098 176.300 -0.169 0.000 1.127 49 R CA 1.447 57.428 56.100 -0.198 0.000 0.968 49 R CB -0.494 29.600 30.300 -0.344 0.000 0.861 49 R HN -0.026 nan 8.270 nan 0.000 0.440 50 E N 0.586 120.695 120.200 -0.151 0.000 2.110 50 E HA -0.144 4.208 4.350 0.003 0.000 0.193 50 E C 1.454 178.006 176.600 -0.081 0.000 0.988 50 E CA 1.631 57.971 56.400 -0.100 0.000 0.804 50 E CB 0.020 29.666 29.700 -0.089 0.000 0.745 50 E HN 0.403 nan 8.360 nan 0.000 0.458 51 K N -0.234 120.116 120.400 -0.085 0.000 2.147 51 K HA -0.080 4.242 4.320 0.003 0.000 0.205 51 K C 2.130 178.698 176.600 -0.053 0.000 1.049 51 K CA 1.071 57.317 56.287 -0.068 0.000 0.936 51 K CB -0.130 32.330 32.500 -0.066 0.000 0.722 51 K HN 0.213 nan 8.250 nan 0.000 0.446 52 L N -0.163 121.028 121.223 -0.055 0.000 2.056 52 L HA -0.063 4.280 4.340 0.003 0.000 0.207 52 L C 1.158 178.013 176.870 -0.025 0.000 1.078 52 L CA 0.764 55.582 54.840 -0.037 0.000 0.749 52 L CB -0.050 41.987 42.059 -0.038 0.000 0.901 52 L HN 0.102 nan 8.230 nan 0.000 0.433 53 T N -1.986 112.553 114.554 -0.025 0.000 3.128 53 T HA 0.278 4.630 4.350 0.003 0.000 0.363 53 T C -2.716 171.988 174.700 0.008 0.000 1.610 53 T CA -1.005 61.094 62.100 -0.002 0.000 1.126 53 T CB 1.627 70.502 68.868 0.012 0.000 1.416 53 T HN -0.315 nan 8.240 nan 0.000 0.480 54 P HA 0.163 nan 4.420 nan 0.000 0.268 54 P C 0.734 178.105 177.300 0.118 0.000 1.208 54 P CA 0.025 63.182 63.100 0.094 0.000 0.777 54 P CB 0.367 32.145 31.700 0.130 0.000 0.875 55 T N -2.100 112.555 114.554 0.169 0.000 3.145 55 T HA 0.082 4.434 4.350 0.003 0.000 0.255 55 T C 0.367 175.129 174.700 0.104 0.000 1.039 55 T CA -0.191 61.973 62.100 0.106 0.000 0.928 55 T CB -0.878 68.016 68.868 0.044 0.000 1.029 55 T HN 0.216 nan 8.240 nan 0.000 0.554 56 Y N 1.943 122.281 120.300 0.064 0.000 2.610 56 Y HA 0.327 4.881 4.550 0.007 0.000 0.332 56 Y C 0.609 176.508 175.900 -0.002 0.000 1.201 56 Y CA -1.067 57.036 58.100 0.005 0.000 1.465 56 Y CB 0.421 38.931 38.460 0.084 0.000 1.283 56 Y HN 0.135 nan 8.280 nan 0.000 0.563 57 L N 5.719 126.582 121.223 -0.600 0.000 2.959 57 L HA 0.359 4.701 4.340 0.003 0.000 0.259 57 L C 0.817 177.347 176.870 -0.568 0.000 1.185 57 L CA 0.256 54.845 54.840 -0.418 0.000 0.998 57 L CB -0.450 41.461 42.059 -0.247 0.000 1.337 57 L HN 1.041 nan 8.230 nan 0.000 0.555 58 G N 0.418 108.483 108.800 -1.225 0.000 2.756 58 G HA2 -0.175 3.787 3.960 0.003 0.000 0.678 58 G HA3 -0.175 3.787 3.960 0.003 0.000 0.678 58 G C 0.056 174.697 174.900 -0.432 0.000 1.349 58 G CA -0.613 44.089 45.100 -0.664 0.000 0.847 58 G HN 0.268 nan 8.290 nan 0.000 0.548 59 E N -1.347 118.791 120.200 -0.103 0.000 2.440 59 E HA -0.298 4.054 4.350 0.003 0.000 0.246 59 E C 1.180 177.789 176.600 0.014 0.000 1.165 59 E CA 2.424 58.813 56.400 -0.018 0.000 0.726 59 E CB -1.907 27.769 29.700 -0.041 0.000 1.271 59 E HN 2.620 nan 8.360 nan 0.000 0.397 60 S N -2.276 113.502 115.700 0.131 0.000 3.476 60 S HA -0.262 4.210 4.470 0.003 0.000 0.309 60 S C 0.179 174.830 174.600 0.085 0.000 1.222 60 S CA 1.405 59.720 58.200 0.192 0.000 0.922 60 S CB -1.932 61.340 63.200 0.120 0.000 1.023 60 S HN 0.435 nan 8.310 nan 0.000 0.591 61 I N 1.446 121.978 120.570 -0.063 0.000 2.474 61 I HA 0.797 4.969 4.170 0.003 0.000 0.294 61 I C 0.194 176.172 176.117 -0.232 0.000 1.005 61 I CA -0.144 61.069 61.300 -0.146 0.000 1.113 61 I CB 1.990 39.898 38.000 -0.153 0.000 1.289 61 I HN 0.445 nan 8.210 nan 0.000 0.436 62 A N 5.065 127.715 122.820 -0.283 0.000 2.414 62 A HA 0.797 5.119 4.320 0.003 0.000 0.306 62 A C -0.668 176.721 177.584 -0.324 0.000 1.054 62 A CA -0.541 51.249 52.037 -0.411 0.000 0.724 62 A CB 1.801 20.141 19.000 -1.101 0.000 1.267 62 A HN 0.653 nan 8.150 nan 0.000 0.418 63 V N -0.078 119.726 119.914 -0.185 0.000 2.384 63 V HA 0.439 4.561 4.120 0.003 0.000 0.257 63 V C -2.812 173.301 176.094 0.031 0.000 0.969 63 V CA -1.891 60.366 62.300 -0.071 0.000 0.910 63 V CB 0.363 32.171 31.823 -0.026 0.000 1.150 63 V HN 0.639 nan 8.190 nan 0.000 0.481 64 P HA 0.271 nan 4.420 nan 0.000 0.268 64 P C -0.457 176.869 177.300 0.043 0.000 1.205 64 P CA 0.837 63.943 63.100 0.010 0.000 0.771 64 P CB 0.530 32.274 31.700 0.074 0.000 0.858 65 H N -0.314 118.687 119.070 -0.116 0.000 2.990 65 H HA 0.559 5.117 4.556 0.004 0.000 0.336 65 H C -0.522 174.603 175.328 -0.338 0.000 1.306 65 H CA -1.071 54.858 56.048 -0.198 0.000 1.118 65 H CB 0.737 30.261 29.762 -0.397 0.000 1.856 65 H HN 0.494 nan 8.280 nan 0.000 0.538 66 G N 0.406 109.001 108.800 -0.343 0.000 2.537 66 G HA2 0.383 4.345 3.960 0.003 0.000 0.273 66 G HA3 0.383 4.345 3.960 0.003 0.000 0.273 66 G C 0.201 174.983 174.900 -0.195 0.000 1.189 66 G CA 0.042 44.796 45.100 -0.576 0.000 0.881 66 G HN 0.833 nan 8.290 nan 0.000 0.535 67 T N -1.802 112.655 114.554 -0.161 0.000 2.795 67 T HA 0.139 4.491 4.350 0.003 0.000 0.314 67 T C 1.906 176.671 174.700 0.108 0.000 1.069 67 T CA 0.146 62.232 62.100 -0.024 0.000 1.071 67 T CB 1.123 69.966 68.868 -0.041 0.000 0.988 67 T HN 1.121 nan 8.240 nan 0.000 0.543 68 V N -1.175 118.818 119.914 0.133 0.000 2.490 68 V HA -0.100 4.022 4.120 0.003 0.000 0.250 68 V C 2.225 178.385 176.094 0.110 0.000 1.061 68 V CA 1.690 64.082 62.300 0.152 0.000 1.064 68 V CB -1.338 30.553 31.823 0.114 0.000 0.670 68 V HN 0.827 nan 8.190 nan 0.000 0.461 69 E N 1.650 121.894 120.200 0.073 0.000 2.265 69 E HA 0.056 4.408 4.350 0.003 0.000 0.196 69 E C 2.006 178.650 176.600 0.073 0.000 0.996 69 E CA 1.384 57.819 56.400 0.057 0.000 0.832 69 E CB -0.514 29.204 29.700 0.031 0.000 0.756 69 E HN 0.777 nan 8.360 nan 0.000 0.491 70 A N 0.847 123.727 122.820 0.100 0.000 2.337 70 A HA 0.020 4.342 4.320 0.003 0.000 0.227 70 A C 1.709 179.422 177.584 0.214 0.000 1.259 70 A CA 0.302 52.426 52.037 0.146 0.000 0.870 70 A CB -0.407 18.671 19.000 0.129 0.000 0.927 70 A HN 0.228 nan 8.150 nan 0.000 0.497 71 K N 0.134 120.639 120.400 0.175 0.000 2.113 71 K HA -0.207 4.115 4.320 0.003 0.000 0.208 71 K C 0.368 177.032 176.600 0.106 0.000 1.047 71 K CA 1.956 58.333 56.287 0.149 0.000 0.928 71 K CB -0.254 32.303 32.500 0.095 0.000 0.716 71 K HN 0.197 nan 8.250 nan 0.000 0.446 72 D N 0.262 120.714 120.400 0.087 0.000 2.363 72 D HA -0.017 4.625 4.640 0.003 0.000 0.226 72 D C 1.153 177.493 176.300 0.067 0.000 1.020 72 D CA 0.364 54.401 54.000 0.062 0.000 0.892 72 D CB 0.210 41.039 40.800 0.048 0.000 0.900 72 D HN 0.223 nan 8.370 nan 0.000 0.531 73 R N 0.199 120.761 120.500 0.104 0.000 2.334 73 R HA 0.146 4.489 4.340 0.003 0.000 0.216 73 R C 0.029 176.362 176.300 0.055 0.000 0.905 73 R CA -0.068 56.095 56.100 0.105 0.000 1.064 73 R CB 0.620 31.018 30.300 0.164 0.000 1.046 73 R HN 0.002 nan 8.270 nan 0.000 0.508 74 V N 2.186 122.115 119.914 0.024 0.000 2.406 74 V HA 0.140 4.262 4.120 0.003 0.000 0.272 74 V C 1.538 177.615 176.094 -0.028 0.000 1.043 74 V CA -0.060 62.198 62.300 -0.070 0.000 0.915 74 V CB 1.593 33.382 31.823 -0.057 0.000 0.988 74 V HN 0.102 nan 8.190 nan 0.000 0.466 75 L N 4.168 125.373 121.223 -0.030 0.000 2.253 75 L HA 0.269 4.611 4.340 0.003 0.000 0.205 75 L C 0.770 177.645 176.870 0.007 0.000 1.078 75 L CA 0.619 55.452 54.840 -0.012 0.000 0.805 75 L CB -0.033 42.011 42.059 -0.025 0.000 0.963 75 L HN 0.733 nan 8.230 nan 0.000 0.459 76 K N -1.498 118.926 120.400 0.041 0.000 2.578 76 K HA 0.332 4.654 4.320 0.003 0.000 0.269 76 K C -0.992 175.702 176.600 0.156 0.000 0.941 76 K CA -0.659 55.681 56.287 0.089 0.000 0.847 76 K CB 1.105 33.658 32.500 0.089 0.000 1.397 76 K HN -0.350 nan 8.250 nan 0.000 0.422 77 T N 1.306 115.928 114.554 0.113 0.000 2.902 77 T HA 0.437 4.789 4.350 0.003 0.000 0.301 77 T C 0.177 174.932 174.700 0.091 0.000 1.012 77 T CA 0.816 62.962 62.100 0.077 0.000 1.151 77 T CB 0.566 69.479 68.868 0.075 0.000 0.946 77 T HN 0.734 nan 8.240 nan 0.000 0.542 78 G N 0.921 109.627 108.800 -0.156 0.000 2.646 78 G HA2 0.617 4.579 3.960 0.003 0.000 0.291 78 G HA3 0.617 4.579 3.960 0.003 0.000 0.291 78 G C -1.230 173.306 174.900 -0.606 0.000 1.445 78 G CA -0.545 44.178 45.100 -0.627 0.000 0.814 78 G HN 0.922 nan 8.290 nan 0.000 0.495 79 V N -2.085 117.455 119.914 -0.623 0.000 2.925 79 V HA 0.901 5.023 4.120 0.003 0.000 0.311 79 V C -0.334 175.621 176.094 -0.233 0.000 1.104 79 V CA -1.030 61.009 62.300 -0.434 0.000 0.954 79 V CB 1.452 32.916 31.823 -0.599 0.000 1.022 79 V HN 1.703 nan 8.190 nan 0.000 0.427 80 V N 0.957 120.835 119.914 -0.061 0.000 2.443 80 V HA 0.665 4.787 4.120 0.003 0.000 0.293 80 V C -0.749 175.487 176.094 0.236 0.000 1.021 80 V CA -0.478 61.919 62.300 0.163 0.000 0.848 80 V CB 1.176 33.123 31.823 0.206 0.000 0.998 80 V HN 1.031 nan 8.190 nan 0.000 0.424 81 F N 5.701 125.742 119.950 0.153 0.000 2.413 81 F HA 0.686 5.214 4.527 0.002 0.000 0.359 81 F C 0.177 176.126 175.800 0.248 0.000 1.122 81 F CA -0.294 57.783 58.000 0.128 0.000 1.160 81 F CB 0.282 39.313 39.000 0.052 0.000 1.146 81 F HN 0.690 nan 8.300 nan 0.000 0.514 82 C N 6.425 125.629 119.300 -0.159 0.000 2.319 82 C HA 0.374 4.836 4.460 0.003 0.000 0.323 82 C C -0.232 174.582 174.990 -0.293 0.000 1.277 82 C CA -0.920 58.092 59.018 -0.009 0.000 1.517 82 C CB 0.824 28.711 27.740 0.245 0.000 2.206 82 C HN 0.742 nan 8.230 nan 0.000 0.486 83 Q N 1.849 121.475 119.800 -0.289 0.000 2.278 83 Q HA 0.404 4.746 4.340 0.003 0.000 0.257 83 Q C -1.774 173.979 176.000 -0.411 0.000 0.928 83 Q CA -0.205 55.446 55.803 -0.255 0.000 0.932 83 Q CB 0.799 29.507 28.738 -0.049 0.000 1.221 83 Q HN 0.793 nan 8.270 nan 0.000 0.434 84 Y N 5.701 125.939 120.300 -0.103 0.000 2.805 84 Y HA 0.271 4.823 4.550 0.003 0.000 0.339 84 Y C -1.863 173.983 175.900 -0.089 0.000 1.012 84 Y CA -2.065 55.992 58.100 -0.071 0.000 1.262 84 Y CB 1.447 39.883 38.460 -0.040 0.000 1.100 84 Y HN 0.677 nan 8.280 nan 0.000 0.559 85 P HA -0.182 nan 4.420 nan 0.000 0.216 85 P C 0.723 178.063 177.300 0.068 0.000 1.150 85 P CA 1.658 64.703 63.100 -0.090 0.000 0.837 85 P CB 0.429 32.134 31.700 0.010 0.000 0.786 86 E N -0.955 119.307 120.200 0.103 0.000 2.435 86 E HA 0.223 4.575 4.350 0.003 0.000 0.195 86 E C 0.892 177.548 176.600 0.093 0.000 1.029 86 E CA 0.348 56.812 56.400 0.107 0.000 0.865 86 E CB -0.254 29.498 29.700 0.087 0.000 0.833 86 E HN 0.162 nan 8.360 nan 0.000 0.510 87 G N 0.529 109.392 108.800 0.106 0.000 2.705 87 G HA2 -0.177 3.785 3.960 0.003 0.000 0.686 87 G HA3 -0.177 3.785 3.960 0.003 0.000 0.686 87 G C -0.675 174.243 174.900 0.030 0.000 1.285 87 G CA -0.625 44.520 45.100 0.076 0.000 0.800 87 G HN 0.083 nan 8.290 nan 0.000 0.611 88 V N 2.663 122.578 119.914 0.002 0.000 2.569 88 V HA 0.552 4.674 4.120 0.003 0.000 0.301 88 V C 0.683 176.785 176.094 0.013 0.000 1.044 88 V CA -1.051 61.220 62.300 -0.048 0.000 0.874 88 V CB 1.729 33.460 31.823 -0.154 0.000 1.002 88 V HN 1.009 nan 8.190 nan 0.000 0.424 89 R N 2.763 123.214 120.500 -0.082 0.000 2.458 89 R HA 0.150 4.492 4.340 0.003 0.000 0.303 89 R C -0.501 175.708 176.300 -0.152 0.000 1.013 89 R CA 0.710 56.738 56.100 -0.120 0.000 1.026 89 R CB 0.120 30.337 30.300 -0.139 0.000 0.948 89 R HN 0.728 nan 8.270 nan 0.000 0.417 90 F N 1.738 121.523 119.950 -0.274 0.000 2.729 90 F HA 0.265 4.794 4.527 0.004 0.000 0.304 90 F C 1.411 177.101 175.800 -0.183 0.000 1.008 90 F CA 0.530 58.416 58.000 -0.190 0.000 1.188 90 F CB 0.474 39.428 39.000 -0.076 0.000 0.980 90 F HN 0.680 nan 8.300 nan 0.000 0.627 91 G N -0.444 108.228 108.800 -0.214 0.000 2.535 91 G HA2 0.094 4.056 3.960 0.003 0.000 0.282 91 G HA3 0.094 4.056 3.960 0.003 0.000 0.282 91 G C 0.696 175.551 174.900 -0.074 0.000 1.350 91 G CA 0.003 45.040 45.100 -0.105 0.000 1.039 91 G HN 0.240 nan 8.290 nan 0.000 0.509 92 E N -0.677 119.516 120.200 -0.012 0.000 2.058 92 E HA -0.095 4.257 4.350 0.003 0.000 0.194 92 E C 0.480 177.054 176.600 -0.044 0.000 0.997 92 E CA 0.912 57.303 56.400 -0.017 0.000 0.801 92 E CB 0.053 29.763 29.700 0.016 0.000 0.746 92 E HN 0.410 nan 8.360 nan 0.000 0.450 93 E N -0.096 120.073 120.200 -0.052 0.000 2.280 93 E HA -0.019 4.333 4.350 0.003 0.000 0.261 93 E C 0.932 177.480 176.600 -0.087 0.000 1.088 93 E CA 0.130 56.497 56.400 -0.055 0.000 0.915 93 E CB 1.016 30.696 29.700 -0.033 0.000 1.141 93 E HN 0.374 nan 8.360 nan 0.000 0.433 94 E N 0.325 120.484 120.200 -0.068 0.000 2.268 94 E HA -0.216 4.136 4.350 0.003 0.000 0.195 94 E C 0.839 177.392 176.600 -0.077 0.000 0.995 94 E CA 1.092 57.447 56.400 -0.073 0.000 0.836 94 E CB 0.106 29.775 29.700 -0.052 0.000 0.763 94 E HN 0.296 nan 8.360 nan 0.000 0.491 95 D N 1.576 121.937 120.400 -0.065 0.000 2.277 95 D HA -0.087 4.555 4.640 0.003 0.000 0.208 95 D C -0.063 176.180 176.300 -0.096 0.000 0.962 95 D CA 0.427 54.397 54.000 -0.051 0.000 0.865 95 D CB -0.198 40.592 40.800 -0.018 0.000 0.939 95 D HN 0.020 nan 8.370 nan 0.000 0.510 96 D N 1.306 121.586 120.400 -0.200 0.000 2.551 96 D HA 0.049 4.691 4.640 0.003 0.000 0.223 96 D C 0.066 175.983 176.300 -0.638 0.000 1.144 96 D CA -0.029 53.655 54.000 -0.528 0.000 1.025 96 D CB 0.196 40.623 40.800 -0.621 0.000 1.085 96 D HN 0.203 nan 8.370 nan 0.000 0.506 97 I N 1.329 121.705 120.570 -0.322 0.000 2.359 97 I HA 0.389 4.561 4.170 0.003 0.000 0.294 97 I C 0.528 176.661 176.117 0.027 0.000 0.987 97 I CA -1.102 60.119 61.300 -0.131 0.000 1.225 97 I CB 1.295 39.279 38.000 -0.026 0.000 1.366 97 I HN 0.066 nan 8.210 nan 0.000 0.466 98 A N 6.684 129.558 122.820 0.090 0.000 2.304 98 A HA 0.614 4.936 4.320 0.003 0.000 0.323 98 A C 0.730 178.354 177.584 0.067 0.000 1.195 98 A CA -0.536 51.583 52.037 0.136 0.000 0.826 98 A CB 0.859 19.869 19.000 0.017 0.000 1.184 98 A HN 0.783 nan 8.150 nan 0.000 0.496 99 R N 1.219 121.750 120.500 0.052 0.000 2.282 99 R HA 0.272 4.614 4.340 0.003 0.000 0.195 99 R C -0.542 175.758 176.300 0.000 0.000 0.909 99 R CA 0.368 56.489 56.100 0.035 0.000 1.039 99 R CB 0.212 30.492 30.300 -0.033 0.000 1.015 99 R HN 0.618 nan 8.270 nan 0.000 0.513 100 L N 1.652 122.838 121.223 -0.060 0.000 2.316 100 L HA 0.423 4.765 4.340 0.003 0.000 0.280 100 L C -0.913 175.826 176.870 -0.218 0.000 1.006 100 L CA -0.788 53.932 54.840 -0.199 0.000 0.836 100 L CB 2.275 44.223 42.059 -0.186 0.000 1.221 100 L HN -0.197 nan 8.230 nan 0.000 0.418 101 V N 5.523 125.322 119.914 -0.192 0.000 2.304 101 V HA 0.392 4.514 4.120 0.003 0.000 0.278 101 V C 0.102 176.102 176.094 -0.156 0.000 1.018 101 V CA -0.179 62.003 62.300 -0.197 0.000 0.814 101 V CB 1.595 33.397 31.823 -0.034 0.000 1.021 101 V HN 0.530 nan 8.190 nan 0.000 0.440 102 I N 4.501 124.967 120.570 -0.173 0.000 2.337 102 I HA 0.436 4.608 4.170 0.003 0.000 0.285 102 I C 1.087 177.172 176.117 -0.052 0.000 1.041 102 I CA -0.226 61.014 61.300 -0.100 0.000 1.199 102 I CB 1.390 39.341 38.000 -0.081 0.000 1.370 102 I HN 0.645 nan 8.210 nan 0.000 0.470 103 G N 7.548 116.347 108.800 -0.003 0.000 2.364 103 G HA2 0.534 4.496 3.960 0.003 0.000 0.267 103 G HA3 0.534 4.496 3.960 0.003 0.000 0.267 103 G C -0.368 174.522 174.900 -0.015 0.000 1.233 103 G CA -0.208 44.907 45.100 0.024 0.000 0.885 103 G HN 0.694 nan 8.290 nan 0.000 0.490 104 I N -0.004 120.588 120.570 0.037 0.000 2.785 104 I HA 0.894 5.066 4.170 0.003 0.000 0.302 104 I C -0.249 175.949 176.117 0.136 0.000 1.069 104 I CA -1.464 59.834 61.300 -0.004 0.000 1.045 104 I CB 2.798 40.773 38.000 -0.043 0.000 1.236 104 I HN 0.549 nan 8.210 nan 0.000 0.429 105 A N 4.123 126.951 122.820 0.013 0.000 2.357 105 A HA 0.920 5.242 4.320 0.003 0.000 0.295 105 A C -0.704 176.886 177.584 0.011 0.000 1.121 105 A CA -0.338 51.681 52.037 -0.030 0.000 0.742 105 A CB 1.158 19.987 19.000 -0.284 0.000 1.181 105 A HN 1.279 nan 8.150 nan 0.000 0.454 106 A N 2.653 125.527 122.820 0.091 0.000 2.343 106 A HA 0.724 5.046 4.320 0.003 0.000 0.308 106 A C 0.178 177.702 177.584 -0.100 0.000 1.092 106 A CA -0.694 51.314 52.037 -0.049 0.000 0.751 106 A CB 0.765 19.685 19.000 -0.133 0.000 1.203 106 A HN 0.948 nan 8.150 nan 0.000 0.452 107 R N 1.943 122.411 120.500 -0.055 0.000 2.698 107 R HA -0.013 4.329 4.340 0.003 0.000 0.266 107 R C 0.398 176.651 176.300 -0.078 0.000 1.026 107 R CA 0.912 56.986 56.100 -0.042 0.000 1.102 107 R CB 0.088 30.380 30.300 -0.014 0.000 0.978 107 R HN 0.960 nan 8.270 nan 0.000 0.436 108 N N 2.205 120.874 118.700 -0.053 0.000 2.725 108 N HA -0.245 4.498 4.740 0.003 0.000 0.249 108 N C -1.054 174.393 175.510 -0.106 0.000 1.103 108 N CA 1.368 54.385 53.050 -0.055 0.000 0.707 108 N CB -1.177 37.283 38.487 -0.044 0.000 1.043 108 N HN 0.835 nan 8.380 nan 0.000 0.553 109 N N -0.895 117.695 118.700 -0.184 0.000 2.708 109 N HA -0.223 4.519 4.740 0.003 0.000 0.249 109 N C -0.637 174.597 175.510 -0.460 0.000 1.097 109 N CA 1.336 54.170 53.050 -0.360 0.000 0.710 109 N CB -1.267 37.185 38.487 -0.059 0.000 1.032 109 N HN 0.734 nan 8.380 nan 0.000 0.551 110 E N -0.875 119.077 120.200 -0.414 0.000 2.301 110 E HA 0.006 4.358 4.350 0.003 0.000 0.195 110 E C 0.854 177.311 176.600 -0.237 0.000 1.171 110 E CA -0.132 56.124 56.400 -0.241 0.000 1.142 110 E CB -0.135 29.487 29.700 -0.129 0.000 1.218 110 E HN 0.590 nan 8.360 nan 0.000 0.448 111 H N 0.427 119.436 119.070 -0.102 0.000 2.387 111 H HA -0.155 4.402 4.556 0.002 0.000 0.299 111 H C 2.110 177.336 175.328 -0.170 0.000 1.099 111 H CA 1.281 57.207 56.048 -0.204 0.000 1.315 111 H CB 0.069 29.524 29.762 -0.511 0.000 1.380 111 H HN 0.244 nan 8.280 nan 0.000 0.513 112 I N 0.841 121.397 120.570 -0.023 0.000 2.454 112 I HA -0.287 3.885 4.170 0.003 0.000 0.254 112 I C 1.685 177.802 176.117 -0.000 0.000 1.156 112 I CA 1.260 62.551 61.300 -0.015 0.000 1.433 112 I CB -0.100 37.898 38.000 -0.004 0.000 1.082 112 I HN 0.399 nan 8.210 nan 0.000 0.432 113 Q N -0.408 119.391 119.800 -0.002 0.000 2.079 113 Q HA -0.154 4.188 4.340 0.003 0.000 0.200 113 Q C 2.256 178.294 176.000 0.062 0.000 0.974 113 Q CA 1.603 57.419 55.803 0.022 0.000 0.840 113 Q CB -0.024 28.721 28.738 0.011 0.000 0.898 113 Q HN 0.418 nan 8.270 nan 0.000 0.430 114 V N 1.042 120.991 119.914 0.058 0.000 2.358 114 V HA -0.236 3.886 4.120 0.003 0.000 0.246 114 V C 2.140 178.275 176.094 0.067 0.000 1.047 114 V CA 1.436 63.794 62.300 0.098 0.000 1.035 114 V CB -0.427 31.392 31.823 -0.005 0.000 0.658 114 V HN 0.321 nan 8.190 nan 0.000 0.452 115 I N 0.143 120.723 120.570 0.017 0.000 2.208 115 I HA -0.255 3.917 4.170 0.003 0.000 0.245 115 I C 2.557 178.694 176.117 0.034 0.000 1.097 115 I CA 1.912 63.218 61.300 0.009 0.000 1.363 115 I CB -0.662 37.331 38.000 -0.012 0.000 1.051 115 I HN 0.307 nan 8.210 nan 0.000 0.413 116 T N -0.434 114.143 114.554 0.038 0.000 2.746 116 T HA -0.207 4.145 4.350 0.003 0.000 0.267 116 T C 2.108 176.842 174.700 0.058 0.000 1.039 116 T CA 1.850 63.973 62.100 0.037 0.000 1.142 116 T CB -0.263 68.622 68.868 0.028 0.000 0.866 116 T HN 0.384 nan 8.240 nan 0.000 0.444 117 S N 0.707 116.465 115.700 0.097 0.000 2.356 117 S HA -0.023 4.449 4.470 0.003 0.000 0.223 117 S C 2.060 176.749 174.600 0.147 0.000 1.032 117 S CA 0.893 59.165 58.200 0.120 0.000 1.005 117 S CB -0.504 62.806 63.200 0.182 0.000 0.867 117 S HN 0.436 nan 8.310 nan 0.000 0.449 118 L N 1.178 122.514 121.223 0.187 0.000 2.017 118 L HA -0.089 4.253 4.340 0.003 0.000 0.208 118 L C 3.065 179.991 176.870 0.094 0.000 1.073 118 L CA 1.821 56.760 54.840 0.166 0.000 0.745 118 L CB -1.236 40.895 42.059 0.119 0.000 0.894 118 L HN 0.542 nan 8.230 nan 0.000 0.432 119 T N -3.651 110.937 114.554 0.057 0.000 2.915 119 T HA -0.154 4.198 4.350 0.003 0.000 0.269 119 T C 1.767 176.484 174.700 0.029 0.000 1.071 119 T CA 1.204 63.321 62.100 0.029 0.000 1.132 119 T CB -0.415 68.457 68.868 0.006 0.000 0.878 119 T HN 0.170 nan 8.240 nan 0.000 0.479 120 N N 2.219 120.939 118.700 0.034 0.000 2.166 120 N HA 0.064 4.806 4.740 0.003 0.000 0.186 120 N C 1.981 177.506 175.510 0.025 0.000 1.019 120 N CA 1.476 54.541 53.050 0.025 0.000 0.856 120 N CB -0.624 37.877 38.487 0.022 0.000 0.993 120 N HN 0.603 nan 8.380 nan 0.000 0.426 121 A N -0.233 122.609 122.820 0.037 0.000 2.119 121 A HA 0.142 4.464 4.320 0.003 0.000 0.216 121 A C 1.539 179.145 177.584 0.037 0.000 1.152 121 A CA 0.339 52.396 52.037 0.033 0.000 0.708 121 A CB -0.115 18.910 19.000 0.042 0.000 0.805 121 A HN 0.290 nan 8.150 nan 0.000 0.460 122 L N -0.609 120.639 121.223 0.042 0.000 2.928 122 L HA 0.177 4.519 4.340 0.003 0.000 0.246 122 L C 0.975 177.860 176.870 0.024 0.000 1.239 122 L CA -0.098 54.766 54.840 0.040 0.000 1.035 122 L CB 0.152 42.239 42.059 0.047 0.000 1.360 122 L HN 0.119 nan 8.230 nan 0.000 0.529 123 D N 0.434 120.846 120.400 0.019 0.000 2.348 123 D HA -0.114 4.529 4.640 0.003 0.000 0.216 123 D C 0.479 176.787 176.300 0.014 0.000 0.970 123 D CA 0.747 54.755 54.000 0.013 0.000 0.889 123 D CB 0.342 41.148 40.800 0.010 0.000 0.912 123 D HN 0.189 nan 8.370 nan 0.000 0.524 124 D N -0.286 120.124 120.400 0.018 0.000 2.278 124 D HA 0.011 4.653 4.640 0.003 0.000 0.245 124 D C 1.108 177.423 176.300 0.026 0.000 1.052 124 D CA -0.235 53.776 54.000 0.019 0.000 0.834 124 D CB 1.308 42.118 40.800 0.018 0.000 1.194 124 D HN 0.227 nan 8.370 nan 0.000 0.481 125 E N 1.614 121.830 120.200 0.026 0.000 2.118 125 E HA -0.247 4.105 4.350 0.003 0.000 0.195 125 E C 1.436 178.060 176.600 0.041 0.000 0.992 125 E CA 1.471 57.891 56.400 0.033 0.000 0.804 125 E CB -0.163 29.555 29.700 0.030 0.000 0.741 125 E HN 0.373 nan 8.360 nan 0.000 0.458 126 S N 0.952 116.674 115.700 0.036 0.000 2.402 126 S HA -0.100 4.372 4.470 0.003 0.000 0.229 126 S C 2.170 176.797 174.600 0.046 0.000 1.021 126 S CA 0.997 59.221 58.200 0.039 0.000 0.974 126 S CB -0.476 62.742 63.200 0.029 0.000 0.800 126 S HN 0.191 nan 8.310 nan 0.000 0.484 127 V N 2.105 122.044 119.914 0.042 0.000 2.358 127 V HA -0.096 4.026 4.120 0.003 0.000 0.246 127 V C 2.466 178.600 176.094 0.067 0.000 1.047 127 V CA 1.809 64.137 62.300 0.046 0.000 1.035 127 V CB -0.749 31.096 31.823 0.037 0.000 0.658 127 V HN 0.487 nan 8.190 nan 0.000 0.452 128 I N -0.440 120.171 120.570 0.068 0.000 2.179 128 I HA -0.185 3.987 4.170 0.003 0.000 0.242 128 I C 2.686 178.861 176.117 0.097 0.000 1.088 128 I CA 1.272 62.621 61.300 0.082 0.000 1.357 128 I CB -0.435 37.602 38.000 0.062 0.000 1.051 128 I HN 0.259 nan 8.210 nan 0.000 0.409 129 E N 0.800 121.060 120.200 0.100 0.000 2.058 129 E HA -0.203 4.149 4.350 0.003 0.000 0.194 129 E C 2.324 179.022 176.600 0.165 0.000 0.997 129 E CA 1.186 57.672 56.400 0.143 0.000 0.801 129 E CB -0.277 29.490 29.700 0.112 0.000 0.746 129 E HN 0.294 nan 8.360 nan 0.000 0.450 130 R N 0.294 120.862 120.500 0.114 0.000 2.073 130 R HA -0.045 4.297 4.340 0.003 0.000 0.234 130 R C 2.648 179.014 176.300 0.110 0.000 1.134 130 R CA 0.697 56.858 56.100 0.103 0.000 0.952 130 R CB -1.066 29.273 30.300 0.064 0.000 0.850 130 R HN 0.264 nan 8.270 nan 0.000 0.433 131 L N 0.179 121.470 121.223 0.114 0.000 2.083 131 L HA -0.098 4.245 4.340 0.003 0.000 0.209 131 L C 2.513 179.476 176.870 0.155 0.000 1.083 131 L CA 1.256 56.193 54.840 0.161 0.000 0.752 131 L CB -0.579 41.627 42.059 0.245 0.000 0.899 131 L HN 0.141 nan 8.230 nan 0.000 0.433 132 A N -1.236 121.623 122.820 0.064 0.000 2.019 132 A HA -0.185 4.137 4.320 0.003 0.000 0.219 132 A C 1.805 179.157 177.584 -0.387 0.000 1.164 132 A CA 1.396 53.346 52.037 -0.145 0.000 0.644 132 A CB -0.430 18.467 19.000 -0.172 0.000 0.805 132 A HN 0.507 nan 8.150 nan 0.000 0.449 133 H N -2.094 117.022 119.070 0.076 0.000 3.233 133 H HA 0.121 4.679 4.556 0.003 0.000 0.263 133 H C 0.213 175.571 175.328 0.049 0.000 1.168 133 H CA 0.424 56.505 56.048 0.056 0.000 1.159 133 H CB -0.033 29.756 29.762 0.045 0.000 1.593 133 H HN 0.356 nan 8.280 nan 0.000 0.580 134 T N 1.818 116.451 114.554 0.131 0.000 2.926 134 T HA 0.051 4.403 4.350 0.003 0.000 0.307 134 T C 1.447 176.187 174.700 0.068 0.000 1.059 134 T CA 0.422 62.575 62.100 0.089 0.000 1.122 134 T CB 0.811 69.716 68.868 0.063 0.000 0.972 134 T HN 0.436 nan 8.240 nan 0.000 0.545 135 T N 0.799 115.383 114.554 0.050 0.000 3.092 135 T HA 0.295 4.647 4.350 0.003 0.000 0.258 135 T C 0.624 175.336 174.700 0.021 0.000 1.031 135 T CA -0.432 61.689 62.100 0.036 0.000 0.925 135 T CB 0.221 69.109 68.868 0.033 0.000 1.036 135 T HN 0.392 nan 8.240 nan 0.000 0.544 136 S N 0.607 116.316 115.700 0.015 0.000 2.438 136 S HA 0.456 4.928 4.470 0.003 0.000 0.316 136 S C 1.198 175.784 174.600 -0.024 0.000 1.084 136 S CA -0.701 57.497 58.200 -0.004 0.000 1.107 136 S CB 0.951 64.148 63.200 -0.005 0.000 0.981 136 S HN 0.158 nan 8.310 nan 0.000 0.466 137 V N 4.745 124.639 119.914 -0.034 0.000 2.343 137 V HA -0.103 4.019 4.120 0.003 0.000 0.247 137 V C 1.998 178.045 176.094 -0.078 0.000 1.051 137 V CA 1.893 64.154 62.300 -0.065 0.000 1.036 137 V CB -0.509 31.277 31.823 -0.063 0.000 0.654 137 V HN 0.758 nan 8.190 nan 0.000 0.451 138 D N -0.318 120.049 120.400 -0.055 0.000 2.123 138 D HA -0.215 4.427 4.640 0.003 0.000 0.196 138 D C 2.168 178.433 176.300 -0.059 0.000 0.992 138 D CA 1.636 55.604 54.000 -0.052 0.000 0.833 138 D CB -0.117 40.662 40.800 -0.035 0.000 0.954 138 D HN 0.626 nan 8.370 nan 0.000 0.455 139 E N 0.329 120.498 120.200 -0.051 0.000 2.077 139 E HA -0.141 4.211 4.350 0.003 0.000 0.193 139 E C 2.089 178.640 176.600 -0.083 0.000 0.989 139 E CA 0.809 57.179 56.400 -0.049 0.000 0.800 139 E CB 0.141 29.826 29.700 -0.026 0.000 0.746 139 E HN -0.003 nan 8.360 nan 0.000 0.452 140 V N 1.398 121.236 119.914 -0.126 0.000 2.255 140 V HA -0.306 3.816 4.120 0.003 0.000 0.247 140 V C 2.515 178.477 176.094 -0.220 0.000 1.051 140 V CA 1.829 63.983 62.300 -0.242 0.000 1.018 140 V CB -0.557 31.032 31.823 -0.390 0.000 0.641 140 V HN 0.359 nan 8.190 nan 0.000 0.445 141 L N -0.434 120.689 121.223 -0.166 0.000 2.012 141 L HA -0.246 4.096 4.340 0.003 0.000 0.210 141 L C 2.612 179.428 176.870 -0.091 0.000 1.073 141 L CA 1.911 56.678 54.840 -0.121 0.000 0.748 141 L CB -0.708 41.296 42.059 -0.090 0.000 0.891 141 L HN 0.401 nan 8.230 nan 0.000 0.431 142 E N 0.158 120.313 120.200 -0.075 0.000 2.058 142 E HA -0.242 4.110 4.350 0.003 0.000 0.194 142 E C 2.285 178.853 176.600 -0.053 0.000 0.997 142 E CA 1.264 57.631 56.400 -0.055 0.000 0.801 142 E CB -0.207 29.467 29.700 -0.043 0.000 0.746 142 E HN 0.443 nan 8.360 nan 0.000 0.450 143 L N 0.307 121.494 121.223 -0.060 0.000 2.275 143 L HA -0.121 4.221 4.340 0.003 0.000 0.215 143 L C 1.855 178.700 176.870 -0.043 0.000 1.119 143 L CA 0.648 55.462 54.840 -0.044 0.000 0.790 143 L CB -0.025 42.011 42.059 -0.038 0.000 0.919 143 L HN 0.145 nan 8.230 nan 0.000 0.443 144 L N -1.283 119.902 121.223 -0.064 0.000 2.728 144 L HA 0.237 4.579 4.340 0.003 0.000 0.238 144 L C 2.208 179.047 176.870 -0.053 0.000 1.143 144 L CA -0.128 54.688 54.840 -0.040 0.000 0.937 144 L CB -0.046 41.990 42.059 -0.038 0.000 1.225 144 L HN 0.064 nan 8.230 nan 0.000 0.507 145 A N 0.359 123.142 122.820 -0.061 0.000 2.016 145 A HA 0.043 4.365 4.320 0.003 0.000 0.217 145 A C 2.188 179.729 177.584 -0.072 0.000 1.162 145 A CA 1.337 53.332 52.037 -0.070 0.000 0.662 145 A CB -0.507 18.457 19.000 -0.059 0.000 0.812 145 A HN 0.389 nan 8.150 nan 0.000 0.450 146 G N 0.312 109.078 108.800 -0.056 0.000 2.813 146 G HA2 0.063 4.025 3.960 0.003 0.000 0.209 146 G HA3 0.063 4.025 3.960 0.003 0.000 0.209 146 G C 0.952 175.816 174.900 -0.060 0.000 1.150 146 G CA 0.241 45.310 45.100 -0.051 0.000 0.785 146 G HN 0.809 nan 8.290 nan 0.000 0.535 147 R N 0.000 120.457 120.500 -0.072 0.000 2.786 147 R HA 0.000 4.342 4.340 0.003 0.000 0.208 147 R CA 0.000 56.050 56.100 -0.083 0.000 0.921 147 R CB 0.000 30.234 30.300 -0.110 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535