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 2gyc_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 Q N 2.074 121.873 119.800 -0.002 0.000 2.263 2 Q HA 0.450 4.790 4.340 -0.000 0.000 0.270 2 Q C -0.523 175.465 176.000 -0.021 0.000 1.104 2 Q CA 0.011 55.808 55.803 -0.010 0.000 0.909 2 Q CB 1.180 29.908 28.738 -0.017 0.000 1.214 2 Q HN 0.566 nan 8.270 nan 0.000 0.400 3 V N 4.455 124.360 119.914 -0.016 0.000 3.001 3 V HA 0.494 4.614 4.120 -0.000 0.000 0.314 3 V C -0.948 175.128 176.094 -0.030 0.000 1.099 3 V CA -0.951 61.333 62.300 -0.026 0.000 0.989 3 V CB 2.086 33.906 31.823 -0.005 0.000 1.040 3 V HN 0.664 nan 8.190 nan 0.000 0.434 4 I N 6.066 126.606 120.570 -0.049 0.000 2.297 4 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 4 I C -0.268 175.847 176.117 -0.004 0.000 1.033 4 I CA -0.258 61.018 61.300 -0.040 0.000 1.253 4 I CB 1.031 38.977 38.000 -0.089 0.000 1.396 4 I HN 0.381 nan 8.210 nan 0.000 0.476 5 L N 7.253 128.482 121.223 0.010 0.000 2.361 5 L HA 0.200 4.540 4.340 -0.000 0.000 0.278 5 L C 0.834 177.724 176.870 0.034 0.000 1.113 5 L CA 0.080 54.934 54.840 0.023 0.000 0.849 5 L CB 0.674 42.747 42.059 0.023 0.000 1.155 5 L HN 0.695 nan 8.230 nan 0.000 0.452 6 L N 1.562 122.810 121.223 0.042 0.000 2.717 6 L HA 0.146 4.486 4.340 -0.000 0.000 0.239 6 L C 0.838 177.735 176.870 0.044 0.000 1.086 6 L CA 0.068 54.940 54.840 0.054 0.000 0.897 6 L CB 0.273 42.378 42.059 0.077 0.000 1.214 6 L HN 0.582 nan 8.230 nan 0.000 0.508 7 D N 0.514 120.936 120.400 0.036 0.000 2.237 7 D HA -0.020 4.620 4.640 -0.000 0.000 0.267 7 D C 0.734 177.049 176.300 0.025 0.000 1.226 7 D CA 0.540 54.557 54.000 0.029 0.000 0.947 7 D CB 0.181 40.996 40.800 0.026 0.000 0.941 7 D HN -0.124 nan 8.370 nan 0.000 0.333 8 K N 0.604 121.017 120.400 0.021 0.000 2.285 8 K HA 0.311 4.631 4.320 -0.000 0.000 0.286 8 K C -0.604 176.007 176.600 0.019 0.000 1.072 8 K CA -0.031 56.266 56.287 0.018 0.000 0.913 8 K CB 0.594 33.102 32.500 0.014 0.000 1.067 8 K HN 0.031 nan 8.250 nan 0.000 0.479 9 V N 2.272 122.197 119.914 0.018 0.000 3.602 9 V HA 0.211 4.331 4.120 -0.000 0.000 0.186 9 V C -0.577 175.526 176.094 0.016 0.000 1.444 9 V CA 0.319 62.629 62.300 0.018 0.000 1.221 9 V CB 1.040 32.876 31.823 0.021 0.000 1.180 9 V HN 0.743 nan 8.190 nan 0.000 0.554 10 A N 0.654 123.484 122.820 0.016 0.000 3.464 10 A HA 0.520 4.840 4.320 -0.000 0.000 0.243 10 A C 0.455 178.047 177.584 0.015 0.000 1.100 10 A CA 0.449 52.495 52.037 0.014 0.000 0.957 10 A CB -0.054 18.955 19.000 0.015 0.000 1.340 10 A HN 0.305 nan 8.150 nan 0.000 0.645 11 N N -1.118 117.591 118.700 0.013 0.000 1.910 11 N HA -0.162 4.578 4.740 -0.000 0.000 0.214 11 N C -0.187 175.333 175.510 0.017 0.000 1.113 11 N CA 1.859 54.917 53.050 0.013 0.000 3.595 11 N CB -0.760 37.733 38.487 0.011 0.000 0.733 11 N HN 0.554 nan 8.380 nan 0.000 0.352 12 L N -0.001 121.234 121.223 0.021 0.000 2.513 12 L HA 0.566 4.906 4.340 -0.000 0.000 0.261 12 L C 0.248 177.135 176.870 0.030 0.000 0.945 12 L CA 0.224 55.079 54.840 0.026 0.000 0.848 12 L CB 1.778 43.853 42.059 0.027 0.000 1.334 12 L HN 0.315 nan 8.230 nan 0.000 0.407 13 G N 0.096 108.917 108.800 0.034 0.000 4.683 13 G HA2 0.103 4.063 3.960 -0.000 0.000 0.273 13 G HA3 0.103 4.063 3.960 -0.000 0.000 0.273 13 G C 0.436 175.366 174.900 0.050 0.000 1.065 13 G CA 0.351 45.474 45.100 0.038 0.000 0.837 13 G HN 0.577 nan 8.290 nan 0.000 0.526 14 S N 0.563 116.296 115.700 0.055 0.000 2.930 14 S HA 0.308 4.778 4.470 -0.000 0.000 0.257 14 S C 1.177 175.827 174.600 0.083 0.000 1.208 14 S CA -0.337 57.908 58.200 0.074 0.000 1.233 14 S CB -0.093 63.147 63.200 0.066 0.000 0.900 14 S HN 0.105 nan 8.310 nan 0.000 0.472 15 L N 0.347 121.615 121.223 0.075 0.000 2.924 15 L HA 0.558 4.898 4.340 -0.000 0.000 0.172 15 L C 1.280 178.200 176.870 0.083 0.000 1.292 15 L CA 1.108 55.992 54.840 0.074 0.000 0.870 15 L CB -1.373 40.718 42.059 0.053 0.000 1.305 15 L HN 0.595 nan 8.230 nan 0.000 0.535 16 G N 0.981 109.816 108.800 0.058 0.000 4.034 16 G HA2 0.093 4.053 3.960 -0.000 0.000 0.243 16 G HA3 0.093 4.053 3.960 -0.000 0.000 0.243 16 G C -1.263 173.649 174.900 0.020 0.000 3.856 16 G CA -0.518 44.607 45.100 0.040 0.000 0.558 16 G HN 0.103 nan 8.290 nan 0.000 0.231 17 D N 2.632 123.042 120.400 0.017 0.000 2.485 17 D HA 0.160 4.800 4.640 -0.000 0.000 0.221 17 D C 0.312 176.612 176.300 0.000 0.000 1.112 17 D CA -0.159 53.848 54.000 0.011 0.000 0.911 17 D CB 1.560 42.370 40.800 0.017 0.000 1.019 17 D HN 0.497 nan 8.370 nan 0.000 0.516 18 Q N 0.786 120.582 119.800 -0.007 0.000 2.295 18 Q HA 0.337 4.677 4.340 -0.000 0.000 0.259 18 Q C -0.702 175.295 176.000 -0.005 0.000 0.976 18 Q CA -0.589 55.205 55.803 -0.015 0.000 0.923 18 Q CB 1.660 30.384 28.738 -0.022 0.000 1.185 18 Q HN 0.047 nan 8.270 nan 0.000 0.410 19 V N 3.235 123.148 119.914 -0.002 0.000 2.808 19 V HA 0.294 4.414 4.120 -0.000 0.000 0.308 19 V C -0.464 175.635 176.094 0.009 0.000 1.099 19 V CA -1.167 61.136 62.300 0.006 0.000 0.920 19 V CB 2.165 33.995 31.823 0.012 0.000 1.014 19 V HN 0.937 nan 8.190 nan 0.000 0.425 20 N N 4.354 123.060 118.700 0.010 0.000 2.401 20 N HA 0.313 5.053 4.740 -0.000 0.000 0.255 20 N C -0.238 175.286 175.510 0.024 0.000 1.110 20 N CA -0.169 52.889 53.050 0.013 0.000 0.949 20 N CB 1.853 40.345 38.487 0.009 0.000 1.110 20 N HN 0.594 nan 8.380 nan 0.000 0.490 21 V N 0.172 120.108 119.914 0.037 0.000 3.420 21 V HA 0.543 4.663 4.120 -0.000 0.000 0.295 21 V C 0.381 176.517 176.094 0.069 0.000 1.201 21 V CA -1.162 61.175 62.300 0.060 0.000 0.995 21 V CB 0.356 32.233 31.823 0.091 0.000 1.244 21 V HN 0.410 nan 8.190 nan 0.000 0.466 22 K N 1.241 121.706 120.400 0.108 0.000 2.350 22 K HA 0.600 4.920 4.320 -0.000 0.000 0.279 22 K C -0.008 176.673 176.600 0.134 0.000 1.027 22 K CA 0.266 56.617 56.287 0.106 0.000 0.969 22 K CB 1.112 33.669 32.500 0.095 0.000 0.954 22 K HN 0.962 nan 8.250 nan 0.000 0.474 23 A N 1.617 124.491 122.820 0.090 0.000 2.363 23 A HA 0.496 4.816 4.320 -0.000 0.000 0.270 23 A C 1.248 178.891 177.584 0.097 0.000 1.121 23 A CA 0.456 52.538 52.037 0.075 0.000 0.800 23 A CB 0.060 19.085 19.000 0.043 0.000 1.052 23 A HN 0.902 nan 8.150 nan 0.000 0.493 24 G N 0.325 109.171 108.800 0.076 0.000 2.396 24 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.242 24 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.242 24 G C 1.099 176.060 174.900 0.102 0.000 1.069 24 G CA 1.341 46.479 45.100 0.063 0.000 0.633 24 G HN 1.364 nan 8.290 nan 0.000 0.517 25 Y N 1.869 122.197 120.300 0.047 0.000 2.314 25 Y HA 0.377 4.926 4.550 -0.000 0.000 0.293 25 Y C 2.795 178.789 175.900 0.157 0.000 1.129 25 Y CA 2.061 60.237 58.100 0.126 0.000 1.201 25 Y CB -0.398 38.147 38.460 0.141 0.000 0.999 25 Y HN 0.500 nan 8.280 nan 0.000 0.541 26 A N 0.005 122.873 122.820 0.079 0.000 1.975 26 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 26 A C 1.995 179.551 177.584 -0.047 0.000 1.170 26 A CA 0.581 52.618 52.037 0.000 0.000 0.656 26 A CB -0.233 18.798 19.000 0.052 0.000 0.821 26 A HN 0.246 nan 8.150 nan 0.000 0.449 27 R N 0.351 120.825 120.500 -0.044 0.000 2.339 27 R HA 0.029 4.369 4.340 -0.000 0.000 0.199 27 R C 1.046 177.262 176.300 -0.140 0.000 1.018 27 R CA 0.674 56.733 56.100 -0.069 0.000 1.036 27 R CB -0.571 29.702 30.300 -0.045 0.000 0.899 27 R HN 0.652 nan 8.270 nan 0.000 0.473 28 N N -0.707 117.848 118.700 -0.242 0.000 2.317 28 N HA 0.042 4.782 4.740 -0.000 0.000 0.199 28 N C 0.430 175.536 175.510 -0.674 0.000 1.145 28 N CA 0.400 53.166 53.050 -0.473 0.000 0.882 28 N CB 0.540 38.657 38.487 -0.617 0.000 1.113 28 N HN -0.011 nan 8.380 nan 0.000 0.486 29 F N 0.193 120.008 119.950 -0.224 0.000 2.199 29 F HA 0.288 4.815 4.527 -0.000 0.000 0.244 29 F C 1.857 177.558 175.800 -0.164 0.000 1.027 29 F CA -0.239 57.621 58.000 -0.232 0.000 1.207 29 F CB -0.821 37.930 39.000 -0.414 0.000 1.500 29 F HN -0.258 nan 8.300 nan 0.000 0.622 30 L N 0.631 121.882 121.223 0.047 0.000 2.011 30 L HA -0.268 4.072 4.340 -0.000 0.000 0.225 30 L C 2.308 179.185 176.870 0.011 0.000 1.084 30 L CA 1.759 56.609 54.840 0.018 0.000 0.791 30 L CB -1.633 40.432 42.059 0.010 0.000 0.898 30 L HN 0.041 nan 8.230 nan 0.000 0.440 31 V N -0.862 119.048 119.914 -0.008 0.000 2.270 31 V HA -0.180 3.940 4.120 -0.000 0.000 0.245 31 V C 0.065 176.151 176.094 -0.012 0.000 1.043 31 V CA 2.029 64.323 62.300 -0.010 0.000 1.014 31 V CB -1.747 30.061 31.823 -0.024 0.000 0.645 31 V HN 0.340 nan 8.190 nan 0.000 0.447 32 P HA -0.218 nan 4.420 nan 0.000 0.215 32 P C 1.732 179.031 177.300 -0.002 0.000 1.157 32 P CA 1.681 64.762 63.100 -0.030 0.000 0.874 32 P CB -0.188 31.470 31.700 -0.070 0.000 0.790 33 Q N -0.861 118.951 119.800 0.020 0.000 2.488 33 Q HA 0.093 4.433 4.340 -0.000 0.000 0.211 33 Q C 0.721 176.734 176.000 0.023 0.000 0.967 33 Q CA 0.723 56.545 55.803 0.031 0.000 0.926 33 Q CB -0.758 28.012 28.738 0.053 0.000 0.992 33 Q HN 0.105 nan 8.270 nan 0.000 0.506 34 G N 1.980 110.792 108.800 0.019 0.000 2.422 34 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.290 34 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.290 34 G C 0.051 174.967 174.900 0.028 0.000 1.059 34 G CA 0.534 45.648 45.100 0.023 0.000 1.242 34 G HN 0.441 nan 8.290 nan 0.000 0.520 35 K N -0.547 119.870 120.400 0.027 0.000 2.474 35 K HA 0.663 4.982 4.320 -0.000 0.000 0.202 35 K C 0.934 177.553 176.600 0.032 0.000 1.248 35 K CA 0.997 57.300 56.287 0.028 0.000 0.946 35 K CB 0.535 33.049 32.500 0.023 0.000 1.102 35 K HN 1.362 nan 8.250 nan 0.000 0.541 36 A N 0.463 123.301 122.820 0.030 0.000 2.606 36 A HA 0.613 4.933 4.320 -0.000 0.000 0.293 36 A C -1.655 175.941 177.584 0.021 0.000 1.082 36 A CA -0.632 51.421 52.037 0.027 0.000 0.685 36 A CB 2.025 21.037 19.000 0.019 0.000 1.284 36 A HN -0.077 nan 8.150 nan 0.000 0.408 37 V N 1.588 121.505 119.914 0.005 0.000 2.588 37 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 37 V C -2.546 173.497 176.094 -0.085 0.000 1.042 37 V CA -1.823 60.466 62.300 -0.019 0.000 0.877 37 V CB 1.861 33.699 31.823 0.024 0.000 0.996 37 V HN 0.783 nan 8.190 nan 0.000 0.425 38 P HA 0.073 nan 4.420 nan 0.000 0.264 38 P C -0.572 176.636 177.300 -0.153 0.000 1.179 38 P CA 0.240 63.287 63.100 -0.087 0.000 0.763 38 P CB 0.464 32.127 31.700 -0.062 0.000 0.806 39 A N 2.521 125.266 122.820 -0.125 0.000 2.582 39 A HA 0.454 4.774 4.320 -0.000 0.000 0.336 39 A C 0.961 178.482 177.584 -0.105 0.000 1.445 39 A CA -0.100 51.848 52.037 -0.148 0.000 0.997 39 A CB -0.628 18.308 19.000 -0.107 0.000 1.148 39 A HN 0.575 nan 8.150 nan 0.000 0.514 40 T N -0.184 114.300 114.554 -0.116 0.000 3.753 40 T HA 0.300 4.650 4.350 -0.000 0.000 0.299 40 T C 1.119 175.790 174.700 -0.047 0.000 1.202 40 T CA 0.364 62.425 62.100 -0.066 0.000 0.945 40 T CB 0.182 69.018 68.868 -0.053 0.000 2.279 40 T HN 0.375 nan 8.240 nan 0.000 0.509 41 K N 0.098 120.513 120.400 0.025 0.000 2.334 41 K HA 0.229 4.549 4.320 -0.000 0.000 0.195 41 K C 2.231 178.871 176.600 0.067 0.000 1.045 41 K CA 0.107 56.417 56.287 0.038 0.000 1.004 41 K CB 0.122 32.640 32.500 0.031 0.000 0.837 41 K HN 0.196 nan 8.250 nan 0.000 0.510 42 K N 1.102 121.547 120.400 0.074 0.000 2.076 42 K HA 0.003 4.323 4.320 -0.000 0.000 0.204 42 K C 1.526 178.239 176.600 0.188 0.000 1.051 42 K CA 1.223 57.578 56.287 0.114 0.000 0.949 42 K CB -0.183 32.371 32.500 0.089 0.000 0.726 42 K HN 0.029 nan 8.250 nan 0.000 0.443 43 N N 0.693 119.487 118.700 0.158 0.000 2.080 43 N HA -0.125 4.615 4.740 -0.000 0.000 0.189 43 N C 1.568 177.276 175.510 0.331 0.000 1.036 43 N CA 0.908 54.111 53.050 0.255 0.000 0.846 43 N CB -0.279 38.243 38.487 0.058 0.000 1.015 43 N HN 0.040 nan 8.380 nan 0.000 0.423 44 I N 1.330 121.981 120.570 0.134 0.000 2.423 44 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 44 I C 1.861 178.088 176.117 0.184 0.000 1.151 44 I CA 1.413 62.781 61.300 0.113 0.000 1.421 44 I CB -0.215 37.811 38.000 0.043 0.000 1.079 44 I HN 0.264 nan 8.210 nan 0.000 0.431 45 E N -1.132 119.183 120.200 0.192 0.000 2.371 45 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 45 E C 1.941 178.660 176.600 0.198 0.000 1.012 45 E CA 0.344 56.839 56.400 0.157 0.000 0.860 45 E CB -0.121 29.650 29.700 0.118 0.000 0.811 45 E HN 0.525 nan 8.360 nan 0.000 0.502 46 F N -0.168 119.878 119.950 0.159 0.000 2.188 46 F HA 0.029 4.556 4.527 -0.000 0.000 0.289 46 F C 1.390 177.239 175.800 0.082 0.000 1.082 46 F CA 0.952 59.015 58.000 0.105 0.000 1.282 46 F CB -0.280 38.784 39.000 0.106 0.000 1.060 46 F HN -0.036 nan 8.300 nan 0.000 0.493 47 F N 1.264 121.438 119.950 0.373 0.000 2.113 47 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 47 F C 2.460 178.307 175.800 0.078 0.000 1.103 47 F CA 1.381 59.521 58.000 0.234 0.000 1.248 47 F CB -1.077 38.032 39.000 0.181 0.000 0.999 47 F HN -0.048 nan 8.300 nan 0.000 0.475 48 E N 0.242 120.601 120.200 0.265 0.000 2.265 48 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 48 E C 2.323 178.954 176.600 0.052 0.000 0.996 48 E CA 0.941 57.419 56.400 0.130 0.000 0.832 48 E CB -0.576 29.185 29.700 0.102 0.000 0.756 48 E HN 0.367 nan 8.360 nan 0.000 0.491 49 A N 1.171 123.995 122.820 0.007 0.000 1.969 49 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 49 A C 2.114 179.636 177.584 -0.104 0.000 1.169 49 A CA 0.906 52.895 52.037 -0.080 0.000 0.635 49 A CB -0.305 18.587 19.000 -0.181 0.000 0.810 49 A HN 0.114 nan 8.150 nan 0.000 0.445 50 R N -0.585 119.854 120.500 -0.101 0.000 2.115 50 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 50 R C 2.350 178.630 176.300 -0.034 0.000 1.111 50 R CA 1.267 57.314 56.100 -0.088 0.000 0.976 50 R CB -0.249 30.012 30.300 -0.066 0.000 0.870 50 R HN 0.506 nan 8.270 nan 0.000 0.445 51 R N 0.497 120.996 120.500 -0.002 0.000 2.070 51 R HA -0.086 4.254 4.340 -0.000 0.000 0.233 51 R C 2.405 178.701 176.300 -0.006 0.000 1.137 51 R CA 1.586 57.692 56.100 0.010 0.000 0.945 51 R CB -0.449 29.867 30.300 0.028 0.000 0.845 51 R HN 0.188 nan 8.270 nan 0.000 0.430 52 A N 1.076 123.888 122.820 -0.014 0.000 1.902 52 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 52 A C 2.053 179.618 177.584 -0.031 0.000 1.181 52 A CA 1.589 53.614 52.037 -0.019 0.000 0.623 52 A CB -0.475 18.512 19.000 -0.022 0.000 0.818 52 A HN 0.450 nan 8.150 nan 0.000 0.443 53 E N -0.664 119.508 120.200 -0.048 0.000 2.153 53 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 53 E C 1.858 178.431 176.600 -0.044 0.000 0.988 53 E CA 1.168 57.534 56.400 -0.056 0.000 0.811 53 E CB -0.160 29.489 29.700 -0.086 0.000 0.746 53 E HN 0.457 nan 8.360 nan 0.000 0.466 54 L N 1.720 122.922 121.223 -0.036 0.000 2.027 54 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 54 L C 2.161 179.015 176.870 -0.027 0.000 1.074 54 L CA 2.307 57.130 54.840 -0.028 0.000 0.745 54 L CB -0.449 41.600 42.059 -0.016 0.000 0.898 54 L HN 0.249 nan 8.230 nan 0.000 0.433 55 E N -1.056 119.132 120.200 -0.021 0.000 2.285 55 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 55 E C 1.894 178.481 176.600 -0.022 0.000 0.997 55 E CA 0.803 57.191 56.400 -0.019 0.000 0.845 55 E CB -0.364 29.330 29.700 -0.009 0.000 0.782 55 E HN 0.476 nan 8.360 nan 0.000 0.491 56 A N 2.389 125.194 122.820 -0.025 0.000 1.840 56 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 56 A C 2.147 179.714 177.584 -0.028 0.000 1.198 56 A CA 1.093 53.115 52.037 -0.025 0.000 0.608 56 A CB -0.199 18.784 19.000 -0.029 0.000 0.839 56 A HN -0.027 nan 8.150 nan 0.000 0.443 57 K N -0.627 119.753 120.400 -0.032 0.000 2.280 57 K HA -0.009 4.310 4.320 -0.000 0.000 0.202 57 K C 0.486 177.066 176.600 -0.033 0.000 1.047 57 K CA 0.104 56.371 56.287 -0.033 0.000 0.942 57 K CB -0.889 31.589 32.500 -0.036 0.000 0.739 57 K HN 0.422 nan 8.250 nan 0.000 0.457 58 L N 0.039 121.241 121.223 -0.035 0.000 2.380 58 L HA 0.252 4.592 4.340 -0.000 0.000 0.273 58 L C 0.693 177.541 176.870 -0.036 0.000 1.138 58 L CA 0.866 55.681 54.840 -0.042 0.000 0.832 58 L CB 0.979 43.010 42.059 -0.048 0.000 1.124 58 L HN 0.370 nan 8.230 nan 0.000 0.454 59 A N 2.485 125.274 122.820 -0.051 0.000 3.630 59 A HA -0.112 4.208 4.320 -0.000 0.000 0.193 59 A C 1.517 179.079 177.584 -0.036 0.000 0.863 59 A CA 0.340 52.350 52.037 -0.045 0.000 2.164 59 A CB -1.513 17.467 19.000 -0.034 0.000 0.509 59 A HN 0.619 nan 8.150 nan 0.000 0.604 60 E N 0.513 120.694 120.200 -0.033 0.000 2.110 60 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 60 E C 2.240 178.823 176.600 -0.028 0.000 0.988 60 E CA 2.077 58.461 56.400 -0.027 0.000 0.804 60 E CB -0.535 29.150 29.700 -0.024 0.000 0.745 60 E HN 1.336 nan 8.360 nan 0.000 0.458 61 V N -1.411 118.483 119.914 -0.033 0.000 2.719 61 V HA -0.109 4.011 4.120 -0.000 0.000 0.252 61 V C 2.140 178.213 176.094 -0.035 0.000 1.065 61 V CA 0.838 63.118 62.300 -0.032 0.000 1.086 61 V CB -0.506 31.296 31.823 -0.035 0.000 0.700 61 V HN -0.013 nan 8.190 nan 0.000 0.467 62 L N 1.352 122.550 121.223 -0.042 0.000 2.084 62 L HA 0.315 4.655 4.340 -0.000 0.000 0.202 62 L C 2.920 179.775 176.870 -0.025 0.000 1.074 62 L CA 2.120 56.936 54.840 -0.040 0.000 0.757 62 L CB -1.340 40.684 42.059 -0.057 0.000 0.918 62 L HN 0.277 nan 8.230 nan 0.000 0.444 63 A N -0.266 122.540 122.820 -0.023 0.000 1.908 63 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 63 A C 2.450 180.026 177.584 -0.015 0.000 1.181 63 A CA 1.963 53.992 52.037 -0.015 0.000 0.627 63 A CB -0.966 18.025 19.000 -0.014 0.000 0.818 63 A HN 0.379 nan 8.150 nan 0.000 0.445 64 A N -0.511 122.299 122.820 -0.018 0.000 1.968 64 A HA 0.274 4.594 4.320 -0.000 0.000 0.217 64 A C 2.432 180.005 177.584 -0.019 0.000 1.169 64 A CA 1.744 53.771 52.037 -0.017 0.000 0.638 64 A CB -0.790 18.199 19.000 -0.018 0.000 0.812 64 A HN 0.955 nan 8.150 nan 0.000 0.446 65 A N 0.658 123.465 122.820 -0.021 0.000 1.873 65 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 65 A C 1.935 179.506 177.584 -0.022 0.000 1.186 65 A CA 1.535 53.558 52.037 -0.024 0.000 0.616 65 A CB -0.604 18.382 19.000 -0.023 0.000 0.823 65 A HN 0.550 nan 8.150 nan 0.000 0.442 66 N N 0.618 119.309 118.700 -0.014 0.000 2.120 66 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 66 N C 1.878 177.381 175.510 -0.011 0.000 1.024 66 N CA 1.567 54.612 53.050 -0.008 0.000 0.852 66 N CB -0.483 38.005 38.487 0.002 0.000 1.003 66 N HN 0.483 nan 8.380 nan 0.000 0.424 67 A N 1.118 123.931 122.820 -0.012 0.000 1.969 67 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 67 A C 2.308 179.882 177.584 -0.017 0.000 1.169 67 A CA 1.134 53.164 52.037 -0.012 0.000 0.635 67 A CB -0.281 18.712 19.000 -0.011 0.000 0.810 67 A HN 0.123 nan 8.150 nan 0.000 0.445 68 R N 0.119 120.607 120.500 -0.021 0.000 2.073 68 R HA 0.099 4.439 4.340 -0.000 0.000 0.229 68 R C 2.097 178.377 176.300 -0.034 0.000 1.120 68 R CA 1.725 57.809 56.100 -0.026 0.000 0.967 68 R CB -0.754 29.529 30.300 -0.028 0.000 0.862 68 R HN 0.355 nan 8.270 nan 0.000 0.436 69 A N 0.338 123.134 122.820 -0.039 0.000 1.930 69 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 69 A C 2.045 179.606 177.584 -0.038 0.000 1.175 69 A CA 1.471 53.476 52.037 -0.053 0.000 0.627 69 A CB -0.572 18.393 19.000 -0.059 0.000 0.815 69 A HN 0.558 nan 8.150 nan 0.000 0.443 70 E N -0.079 120.106 120.200 -0.024 0.000 2.204 70 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 70 E C 1.938 178.527 176.600 -0.017 0.000 0.990 70 E CA 1.339 57.729 56.400 -0.016 0.000 0.821 70 E CB -0.091 29.603 29.700 -0.009 0.000 0.750 70 E HN 0.638 nan 8.360 nan 0.000 0.477 71 K N 0.228 120.616 120.400 -0.020 0.000 2.296 71 K HA -0.046 4.274 4.320 -0.000 0.000 0.200 71 K C 1.818 178.405 176.600 -0.021 0.000 1.048 71 K CA 0.410 56.686 56.287 -0.018 0.000 0.966 71 K CB 0.167 32.657 32.500 -0.018 0.000 0.754 71 K HN 0.135 nan 8.250 nan 0.000 0.466 72 I N 2.228 122.780 120.570 -0.030 0.000 2.493 72 I HA -0.212 3.958 4.170 -0.000 0.000 0.254 72 I C 1.043 177.144 176.117 -0.026 0.000 1.160 72 I CA 1.058 62.338 61.300 -0.034 0.000 1.445 72 I CB -1.048 36.919 38.000 -0.055 0.000 1.086 72 I HN 0.200 nan 8.210 nan 0.000 0.433 73 N N 1.330 120.017 118.700 -0.022 0.000 2.567 73 N HA 0.012 4.752 4.740 -0.000 0.000 0.195 73 N C 1.345 176.849 175.510 -0.010 0.000 1.242 73 N CA 0.713 53.755 53.050 -0.014 0.000 0.884 73 N CB 0.407 38.887 38.487 -0.011 0.000 1.007 73 N HN 0.357 nan 8.380 nan 0.000 0.450 74 A N -0.666 122.147 122.820 -0.011 0.000 2.358 74 A HA 0.281 4.601 4.320 -0.000 0.000 0.223 74 A C 1.871 179.450 177.584 -0.008 0.000 1.218 74 A CA -0.160 51.872 52.037 -0.008 0.000 0.942 74 A CB 0.350 19.345 19.000 -0.008 0.000 1.005 74 A HN 0.109 nan 8.150 nan 0.000 0.514 75 L N -1.565 119.652 121.223 -0.010 0.000 2.269 75 L HA 0.236 4.576 4.340 -0.000 0.000 0.200 75 L C 0.040 176.906 176.870 -0.006 0.000 1.069 75 L CA 0.092 54.927 54.840 -0.009 0.000 0.804 75 L CB -0.182 41.869 42.059 -0.012 0.000 0.987 75 L HN 0.212 nan 8.230 nan 0.000 0.468 76 E N 0.114 120.309 120.200 -0.007 0.000 8.380 76 E HA -0.143 4.207 4.350 -0.000 0.000 0.467 76 E C 0.024 176.625 176.600 0.002 0.000 0.976 76 E CA 1.057 57.456 56.400 -0.002 0.000 1.699 76 E CB -0.672 29.029 29.700 0.001 0.000 0.997 76 E HN 0.583 nan 8.360 nan 0.000 0.265 77 T N -3.093 111.466 114.554 0.009 0.000 0.541 77 T HA -0.087 4.263 4.350 -0.000 0.000 0.774 77 T C 0.028 174.736 174.700 0.014 0.000 0.992 77 T CA 0.178 62.287 62.100 0.016 0.000 4.077 77 T CB -0.663 68.216 68.868 0.017 0.000 2.303 77 T HN 1.319 nan 8.240 nan 0.000 0.398 78 V N 2.152 122.079 119.914 0.022 0.000 2.811 78 V HA 0.392 4.511 4.120 -0.000 0.000 0.266 78 V C 0.946 177.055 176.094 0.025 0.000 0.872 78 V CA -0.247 62.066 62.300 0.021 0.000 0.992 78 V CB 0.877 32.715 31.823 0.025 0.000 1.016 78 V HN 1.435 nan 8.190 nan 0.000 0.496 79 T N 4.486 119.053 114.554 0.021 0.000 2.903 79 T HA 0.187 4.537 4.350 -0.000 0.000 0.299 79 T C -0.306 174.404 174.700 0.017 0.000 1.041 79 T CA 0.769 62.881 62.100 0.020 0.000 1.138 79 T CB -0.188 68.689 68.868 0.016 0.000 1.040 79 T HN 0.305 nan 8.240 nan 0.000 0.524 80 I N 3.960 124.537 120.570 0.013 0.000 2.534 80 I HA 0.451 4.620 4.170 -0.000 0.000 0.286 80 I C 0.212 176.330 176.117 0.002 0.000 1.094 80 I CA -0.972 60.331 61.300 0.007 0.000 1.055 80 I CB 0.936 38.937 38.000 0.001 0.000 1.225 80 I HN 0.803 nan 8.210 nan 0.000 0.435 81 A N 4.709 127.532 122.820 0.005 0.000 2.306 81 A HA 0.906 5.226 4.320 -0.000 0.000 0.314 81 A C -0.139 177.449 177.584 0.006 0.000 1.164 81 A CA -0.231 51.810 52.037 0.006 0.000 0.822 81 A CB 0.870 19.877 19.000 0.011 0.000 1.130 81 A HN 0.681 nan 8.150 nan 0.000 0.496 82 S N 1.037 116.741 115.700 0.006 0.000 2.543 82 S HA 0.325 4.795 4.470 -0.000 0.000 0.274 82 S C -1.133 173.481 174.600 0.024 0.000 1.149 82 S CA -0.986 57.222 58.200 0.014 0.000 0.866 82 S CB 1.294 64.494 63.200 -0.001 0.000 1.111 82 S HN 0.648 nan 8.310 nan 0.000 0.457 83 K N 1.438 121.878 120.400 0.067 0.000 2.527 83 K HA 0.545 4.865 4.320 -0.000 0.000 0.278 83 K C 0.063 176.674 176.600 0.019 0.000 0.981 83 K CA 0.193 56.558 56.287 0.129 0.000 1.009 83 K CB 0.284 32.951 32.500 0.277 0.000 0.895 83 K HN 0.812 nan 8.250 nan 0.000 0.493 84 A N 0.052 122.822 122.820 -0.084 0.000 2.601 84 A HA 0.711 5.031 4.320 -0.000 0.000 0.291 84 A C 0.295 177.629 177.584 -0.417 0.000 1.075 84 A CA 0.041 51.848 52.037 -0.383 0.000 0.671 84 A CB 1.687 20.568 19.000 -0.199 0.000 1.277 84 A HN 0.612 nan 8.150 nan 0.000 0.417 85 G N -0.616 107.851 108.800 -0.556 0.000 4.378 85 G HA2 0.090 4.050 3.960 -0.000 0.000 0.214 85 G HA3 0.090 4.050 3.960 -0.000 0.000 0.214 85 G C -0.498 174.273 174.900 -0.215 0.000 0.740 85 G CA 0.227 45.165 45.100 -0.269 0.000 0.826 85 G HN 0.586 nan 8.290 nan 0.000 0.549 86 D N 2.041 122.233 120.400 -0.347 0.000 2.885 86 D HA 0.197 4.837 4.640 -0.000 0.000 0.234 86 D C 0.656 176.895 176.300 -0.100 0.000 1.129 86 D CA 0.494 54.398 54.000 -0.160 0.000 0.991 86 D CB 0.020 40.723 40.800 -0.161 0.000 1.137 86 D HN 0.643 nan 8.370 nan 0.000 0.459 87 E N 0.088 120.245 120.200 -0.072 0.000 2.240 87 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 87 E C 0.959 177.528 176.600 -0.052 0.000 1.385 87 E CA 0.392 56.765 56.400 -0.045 0.000 0.686 87 E CB -1.188 28.497 29.700 -0.025 0.000 1.125 87 E HN 0.673 nan 8.360 nan 0.000 0.359 88 G N 0.628 109.388 108.800 -0.067 0.000 2.420 88 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.221 88 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.221 88 G C 0.325 175.179 174.900 -0.077 0.000 1.117 88 G CA 0.347 45.414 45.100 -0.054 0.000 0.657 88 G HN 0.320 nan 8.290 nan 0.000 0.512 89 K N 0.442 120.782 120.400 -0.100 0.000 2.180 89 K HA 0.627 4.947 4.320 -0.000 0.000 0.251 89 K C 0.325 176.788 176.600 -0.228 0.000 1.014 89 K CA -0.177 56.038 56.287 -0.120 0.000 0.913 89 K CB 0.729 33.171 32.500 -0.097 0.000 1.008 89 K HN 0.268 nan 8.250 nan 0.000 0.490 90 L N 0.352 121.452 121.223 -0.205 0.000 2.332 90 L HA 0.320 4.660 4.340 -0.000 0.000 0.269 90 L C 1.069 177.788 176.870 -0.251 0.000 1.016 90 L CA -0.171 54.505 54.840 -0.275 0.000 0.809 90 L CB 0.230 42.215 42.059 -0.123 0.000 1.280 90 L HN 0.444 nan 8.230 nan 0.000 0.447 91 F N -0.319 119.629 119.950 -0.002 0.000 2.748 91 F HA 0.271 4.798 4.527 -0.000 0.000 0.299 91 F C 1.328 177.125 175.800 -0.004 0.000 1.154 91 F CA 0.440 58.439 58.000 -0.002 0.000 1.446 91 F CB -0.423 38.576 39.000 -0.002 0.000 1.112 91 F HN 0.521 nan 8.300 nan 0.000 0.584 92 G N -1.129 107.745 108.800 0.124 0.000 3.137 92 G HA2 0.567 4.527 3.960 -0.000 0.000 0.196 92 G HA3 0.567 4.527 3.960 -0.000 0.000 0.196 92 G C -1.129 173.785 174.900 0.023 0.000 1.135 92 G CA -0.023 45.121 45.100 0.073 0.000 0.803 92 G HN 0.129 nan 8.290 nan 0.000 0.619 93 S N -1.008 114.698 115.700 0.011 0.000 2.543 93 S HA 0.486 4.956 4.470 -0.000 0.000 0.274 93 S C -1.277 173.313 174.600 -0.017 0.000 1.149 93 S CA -0.718 57.475 58.200 -0.012 0.000 0.866 93 S CB 1.704 64.898 63.200 -0.011 0.000 1.111 93 S HN 0.578 nan 8.310 nan 0.000 0.457 94 I N 2.972 123.521 120.570 -0.035 0.000 2.278 94 I HA 0.340 4.510 4.170 -0.000 0.000 0.296 94 I C 1.311 177.408 176.117 -0.033 0.000 1.121 94 I CA 0.184 61.464 61.300 -0.033 0.000 1.267 94 I CB -0.365 37.606 38.000 -0.047 0.000 1.447 94 I HN 0.970 nan 8.210 nan 0.000 0.509 95 G N 3.489 112.275 108.800 -0.024 0.000 2.634 95 G HA2 0.143 4.103 3.960 -0.000 0.000 0.255 95 G HA3 0.143 4.103 3.960 -0.000 0.000 0.255 95 G C 1.082 175.962 174.900 -0.034 0.000 1.205 95 G CA 0.018 45.102 45.100 -0.027 0.000 0.884 95 G HN 0.600 nan 8.290 nan 0.000 0.549 96 T N -0.273 114.253 114.554 -0.046 0.000 2.653 96 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 96 T C 2.439 177.118 174.700 -0.036 0.000 1.035 96 T CA 2.125 64.188 62.100 -0.062 0.000 1.154 96 T CB -0.284 68.542 68.868 -0.071 0.000 0.862 96 T HN 0.529 nan 8.240 nan 0.000 0.441 97 R N 0.502 120.989 120.500 -0.021 0.000 2.127 97 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 97 R C 2.309 178.610 176.300 0.001 0.000 1.134 97 R CA 1.715 57.811 56.100 -0.007 0.000 0.975 97 R CB -0.255 30.042 30.300 -0.005 0.000 0.865 97 R HN 0.577 nan 8.270 nan 0.000 0.447 98 D N 0.455 120.854 120.400 -0.003 0.000 2.123 98 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 98 D C 1.892 178.202 176.300 0.016 0.000 0.976 98 D CA 1.042 55.045 54.000 0.004 0.000 0.831 98 D CB -0.064 40.734 40.800 -0.003 0.000 0.974 98 D HN 0.088 nan 8.370 nan 0.000 0.469 99 I N 2.074 122.652 120.570 0.014 0.000 2.142 99 I HA -0.235 3.934 4.170 -0.000 0.000 0.240 99 I C 2.607 178.777 176.117 0.089 0.000 1.078 99 I CA 1.013 62.343 61.300 0.050 0.000 1.343 99 I CB -0.694 37.320 38.000 0.023 0.000 1.046 99 I HN -0.102 nan 8.210 nan 0.000 0.405 100 A N -0.074 122.786 122.820 0.067 0.000 1.883 100 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 100 A C 2.124 179.746 177.584 0.063 0.000 1.186 100 A CA 2.433 54.522 52.037 0.085 0.000 0.624 100 A CB -1.038 17.993 19.000 0.051 0.000 0.822 100 A HN 0.487 nan 8.150 nan 0.000 0.444 101 D N -0.967 119.457 120.400 0.041 0.000 2.269 101 D HA 0.125 4.765 4.640 -0.000 0.000 0.208 101 D C 1.792 178.111 176.300 0.032 0.000 0.963 101 D CA 1.226 55.244 54.000 0.030 0.000 0.864 101 D CB -0.067 40.746 40.800 0.020 0.000 0.936 101 D HN 0.350 nan 8.370 nan 0.000 0.505 102 A N -0.483 122.361 122.820 0.040 0.000 1.887 102 A HA 0.055 4.375 4.320 -0.000 0.000 0.212 102 A C 2.319 179.928 177.584 0.043 0.000 1.198 102 A CA 0.800 52.859 52.037 0.037 0.000 0.628 102 A CB -0.517 18.506 19.000 0.037 0.000 0.847 102 A HN 0.149 nan 8.150 nan 0.000 0.449 103 V N -0.168 119.786 119.914 0.066 0.000 2.490 103 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 103 V C 2.701 178.814 176.094 0.031 0.000 1.061 103 V CA 2.365 64.699 62.300 0.056 0.000 1.064 103 V CB -1.031 30.853 31.823 0.103 0.000 0.670 103 V HN 0.662 nan 8.190 nan 0.000 0.461 104 T N -0.086 114.491 114.554 0.038 0.000 2.951 104 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 104 T C 1.773 176.482 174.700 0.015 0.000 1.073 104 T CA 1.363 63.477 62.100 0.024 0.000 1.134 104 T CB -0.186 68.699 68.868 0.028 0.000 0.884 104 T HN 0.527 nan 8.240 nan 0.000 0.479 105 A N 0.142 122.972 122.820 0.017 0.000 2.168 105 A HA 0.466 4.786 4.320 -0.000 0.000 0.215 105 A C 2.462 180.050 177.584 0.007 0.000 1.152 105 A CA 1.391 53.435 52.037 0.012 0.000 0.716 105 A CB -0.693 18.316 19.000 0.014 0.000 0.794 105 A HN 0.606 nan 8.150 nan 0.000 0.465 106 A N -1.372 121.452 122.820 0.006 0.000 1.903 106 A HA 0.416 4.736 4.320 -0.000 0.000 0.213 106 A C 1.664 179.245 177.584 -0.005 0.000 1.185 106 A CA 1.572 53.608 52.037 -0.000 0.000 0.628 106 A CB -0.319 18.678 19.000 -0.004 0.000 0.830 106 A HN 1.536 nan 8.150 nan 0.000 0.446 107 G N -1.697 107.099 108.800 -0.007 0.000 3.136 107 G HA2 0.341 4.301 3.960 -0.000 0.000 0.221 107 G HA3 0.341 4.301 3.960 -0.000 0.000 0.221 107 G C -0.271 174.619 174.900 -0.015 0.000 0.961 107 G CA 0.126 45.220 45.100 -0.010 0.000 0.983 107 G HN 1.566 nan 8.290 nan 0.000 0.648 108 V N -2.891 117.014 119.914 -0.016 0.000 2.733 108 V HA 0.816 4.936 4.120 -0.000 0.000 0.306 108 V C -0.833 175.257 176.094 -0.007 0.000 1.084 108 V CA -1.395 60.892 62.300 -0.021 0.000 0.905 108 V CB 2.154 33.949 31.823 -0.046 0.000 1.010 108 V HN 0.049 nan 8.190 nan 0.000 0.424 109 E N 2.786 122.984 120.200 -0.003 0.000 2.052 109 E HA 0.512 4.862 4.350 -0.000 0.000 0.283 109 E C -0.706 175.906 176.600 0.020 0.000 1.071 109 E CA 0.044 56.450 56.400 0.010 0.000 0.851 109 E CB 1.799 31.503 29.700 0.006 0.000 1.066 109 E HN 0.751 nan 8.360 nan 0.000 0.396 110 V N 1.918 121.858 119.914 0.044 0.000 2.760 110 V HA 0.689 4.809 4.120 -0.000 0.000 0.309 110 V C -0.531 175.614 176.094 0.084 0.000 1.077 110 V CA -0.614 61.734 62.300 0.080 0.000 0.910 110 V CB 1.831 33.737 31.823 0.139 0.000 1.008 110 V HN 0.711 nan 8.190 nan 0.000 0.424 111 A N 5.282 128.145 122.820 0.072 0.000 2.246 111 A HA 0.523 4.842 4.320 -0.000 0.000 0.291 111 A C 1.003 178.613 177.584 0.044 0.000 1.103 111 A CA 0.131 52.197 52.037 0.048 0.000 0.844 111 A CB 0.588 19.606 19.000 0.030 0.000 1.136 111 A HN 1.071 nan 8.150 nan 0.000 0.500 112 K N -0.347 120.062 120.400 0.015 0.000 2.217 112 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 112 K C 1.491 178.071 176.600 -0.033 0.000 1.051 112 K CA 1.711 57.989 56.287 -0.014 0.000 0.952 112 K CB -0.164 32.327 32.500 -0.015 0.000 0.736 112 K HN 0.346 nan 8.250 nan 0.000 0.453 113 S N 1.746 117.437 115.700 -0.016 0.000 2.423 113 S HA -0.063 4.407 4.470 -0.000 0.000 0.231 113 S C 1.372 175.954 174.600 -0.030 0.000 1.014 113 S CA 1.115 59.302 58.200 -0.023 0.000 0.965 113 S CB -0.085 63.109 63.200 -0.010 0.000 0.785 113 S HN 0.430 nan 8.310 nan 0.000 0.495 114 E N 0.792 120.991 120.200 -0.002 0.000 2.482 114 E HA 0.028 4.377 4.350 -0.000 0.000 0.196 114 E C -0.377 176.209 176.600 -0.024 0.000 1.047 114 E CA 0.169 56.587 56.400 0.031 0.000 0.869 114 E CB 0.184 29.954 29.700 0.118 0.000 0.836 114 E HN 0.193 nan 8.360 nan 0.000 0.520 115 V N 2.703 122.513 119.914 -0.173 0.000 2.299 115 V HA 0.084 4.204 4.120 -0.000 0.000 0.255 115 V C 0.333 176.226 176.094 -0.336 0.000 1.100 115 V CA -0.237 61.753 62.300 -0.516 0.000 0.938 115 V CB 0.155 31.709 31.823 -0.448 0.000 1.139 115 V HN 0.108 nan 8.190 nan 0.000 0.490 116 R N 4.506 124.839 120.500 -0.280 0.000 2.387 116 R HA 0.228 4.568 4.340 -0.000 0.000 0.321 116 R C -0.772 175.454 176.300 -0.125 0.000 1.174 116 R CA -0.280 55.752 56.100 -0.113 0.000 1.002 116 R CB 0.025 30.338 30.300 0.022 0.000 1.028 116 R HN 0.539 nan 8.270 nan 0.000 0.482 117 L N 7.666 128.826 121.223 -0.105 0.000 2.462 117 L HA 0.402 4.742 4.340 -0.000 0.000 0.255 117 L C -2.039 174.804 176.870 -0.044 0.000 1.076 117 L CA -1.746 53.045 54.840 -0.082 0.000 0.920 117 L CB 1.705 43.699 42.059 -0.108 0.000 1.214 117 L HN 0.504 nan 8.230 nan 0.000 0.472 118 P HA -0.021 nan 4.420 nan 0.000 0.215 118 P C -0.510 176.782 177.300 -0.013 0.000 1.157 118 P CA 1.229 64.322 63.100 -0.012 0.000 0.874 118 P CB 0.244 31.942 31.700 -0.004 0.000 0.790 119 N N -2.151 116.541 118.700 -0.013 0.000 2.277 119 N HA 0.268 5.008 4.740 -0.000 0.000 0.286 119 N C -0.324 175.179 175.510 -0.013 0.000 1.140 119 N CA -0.533 52.511 53.050 -0.010 0.000 0.799 119 N CB 1.525 40.010 38.487 -0.004 0.000 1.596 119 N HN -0.133 nan 8.380 nan 0.000 0.473 120 G N 0.235 109.027 108.800 -0.013 0.000 2.305 120 G HA2 0.115 4.074 3.960 -0.000 0.000 0.281 120 G HA3 0.115 4.074 3.960 -0.000 0.000 0.281 120 G C 0.984 175.879 174.900 -0.008 0.000 1.085 120 G CA -0.144 44.946 45.100 -0.017 0.000 1.211 120 G HN 0.371 nan 8.290 nan 0.000 0.421 121 V N 4.537 124.448 119.914 -0.005 0.000 2.992 121 V HA 0.190 4.310 4.120 -0.000 0.000 0.250 121 V C 1.557 177.656 176.094 0.009 0.000 1.090 121 V CA 0.326 62.640 62.300 0.023 0.000 1.101 121 V CB -0.226 31.628 31.823 0.051 0.000 0.743 121 V HN 0.558 nan 8.190 nan 0.000 0.468 122 L N 2.227 123.413 121.223 -0.062 0.000 2.505 122 L HA 0.257 4.597 4.340 -0.000 0.000 0.279 122 L C 1.255 178.058 176.870 -0.113 0.000 1.211 122 L CA 0.138 54.872 54.840 -0.177 0.000 1.059 122 L CB -0.222 41.728 42.059 -0.182 0.000 1.340 122 L HN 0.255 nan 8.230 nan 0.000 0.447 123 R N -0.014 120.445 120.500 -0.068 0.000 2.513 123 R HA 0.156 4.496 4.340 -0.000 0.000 0.245 123 R C 0.668 176.954 176.300 -0.023 0.000 0.908 123 R CA 0.272 56.351 56.100 -0.035 0.000 1.023 123 R CB 0.798 31.095 30.300 -0.006 0.000 1.338 123 R HN 0.555 nan 8.270 nan 0.000 0.575 124 T N -0.539 114.034 114.554 0.031 0.000 2.949 124 T HA 0.408 4.758 4.350 -0.000 0.000 0.287 124 T C 0.224 174.973 174.700 0.082 0.000 1.034 124 T CA -0.594 61.552 62.100 0.077 0.000 1.018 124 T CB 2.293 71.255 68.868 0.156 0.000 1.135 124 T HN 0.055 nan 8.240 nan 0.000 0.532 125 T N -1.025 113.574 114.554 0.076 0.000 2.781 125 T HA 0.718 5.068 4.350 -0.000 0.000 0.305 125 T C 0.499 175.281 174.700 0.136 0.000 1.001 125 T CA -0.055 62.090 62.100 0.074 0.000 0.950 125 T CB 0.263 69.140 68.868 0.014 0.000 0.955 125 T HN 1.391 nan 8.240 nan 0.000 0.471 126 G N 1.853 110.792 108.800 0.232 0.000 2.441 126 G HA2 0.335 4.295 3.960 -0.000 0.000 0.225 126 G HA3 0.335 4.295 3.960 -0.000 0.000 0.225 126 G C -1.709 173.330 174.900 0.232 0.000 1.200 126 G CA -0.726 44.472 45.100 0.165 0.000 0.947 126 G HN 0.677 nan 8.290 nan 0.000 0.484 127 E N 0.984 121.225 120.200 0.068 0.000 2.146 127 E HA 0.556 4.906 4.350 -0.000 0.000 0.282 127 E C -1.077 175.489 176.600 -0.056 0.000 0.989 127 E CA -0.211 56.236 56.400 0.077 0.000 0.799 127 E CB 0.698 30.402 29.700 0.008 0.000 1.088 127 E HN 0.472 nan 8.360 nan 0.000 0.397 128 H N 1.294 120.376 119.070 0.021 0.000 2.797 128 H HA 0.299 4.855 4.556 -0.000 0.000 0.372 128 H C -0.623 174.730 175.328 0.041 0.000 1.168 128 H CA -0.857 55.207 56.048 0.026 0.000 1.163 128 H CB 1.296 31.072 29.762 0.025 0.000 1.778 128 H HN 0.396 nan 8.280 nan 0.000 0.551 129 E N 1.334 121.628 120.200 0.155 0.000 2.183 129 E HA 0.461 4.811 4.350 -0.000 0.000 0.250 129 E C -1.081 175.607 176.600 0.145 0.000 0.901 129 E CA -0.693 55.783 56.400 0.126 0.000 0.741 129 E CB 0.948 30.696 29.700 0.080 0.000 1.182 129 E HN 0.135 nan 8.360 nan 0.000 0.425 130 V N 2.542 122.568 119.914 0.186 0.000 2.775 130 V HA 0.190 4.310 4.120 -0.000 0.000 0.299 130 V C 0.519 176.774 176.094 0.270 0.000 1.062 130 V CA -0.351 62.060 62.300 0.186 0.000 1.063 130 V CB 1.292 33.239 31.823 0.206 0.000 0.994 130 V HN 0.806 nan 8.190 nan 0.000 0.483 131 S N 3.657 119.454 115.700 0.162 0.000 2.475 131 S HA 0.806 5.276 4.470 -0.000 0.000 0.298 131 S C -1.030 173.672 174.600 0.171 0.000 1.119 131 S CA -0.565 57.775 58.200 0.233 0.000 1.085 131 S CB 1.081 64.369 63.200 0.148 0.000 1.028 131 S HN 0.310 nan 8.310 nan 0.000 0.489 132 F N 0.749 120.753 119.950 0.090 0.000 2.594 132 F HA 0.596 5.123 4.527 0.000 0.000 0.335 132 F C 0.459 176.284 175.800 0.041 0.000 1.058 132 F CA -0.945 57.087 58.000 0.054 0.000 0.981 132 F CB 2.001 41.016 39.000 0.026 0.000 1.289 132 F HN 0.679 nan 8.300 nan 0.000 0.490 133 Q N 1.029 120.888 119.800 0.099 0.000 2.891 133 Q HA 0.373 4.713 4.340 -0.000 0.000 0.242 133 Q C -0.577 175.318 176.000 -0.175 0.000 0.959 133 Q CA -0.116 55.550 55.803 -0.227 0.000 0.707 133 Q CB 1.366 29.930 28.738 -0.290 0.000 1.283 133 Q HN 0.638 nan 8.270 nan 0.000 0.480 134 V N 1.702 121.544 119.914 -0.120 0.000 2.490 134 V HA -0.103 4.017 4.120 -0.000 0.000 0.250 134 V C 0.556 176.639 176.094 -0.017 0.000 1.061 134 V CA 1.814 64.093 62.300 -0.035 0.000 1.064 134 V CB -0.568 31.251 31.823 -0.006 0.000 0.670 134 V HN 0.715 nan 8.190 nan 0.000 0.461 135 H N -2.035 116.868 119.070 -0.279 0.000 3.014 135 H HA 0.304 4.860 4.556 -0.000 0.000 0.337 135 H C 0.961 176.071 175.328 -0.362 0.000 1.320 135 H CA -0.196 55.715 56.048 -0.228 0.000 1.128 135 H CB 1.333 31.024 29.762 -0.118 0.000 1.862 135 H HN -0.077 nan 8.280 nan 0.000 0.536 136 S N 0.526 115.661 115.700 -0.942 0.000 2.537 136 S HA -0.084 4.386 4.470 -0.000 0.000 0.240 136 S C 0.591 175.087 174.600 -0.173 0.000 0.981 136 S CA 1.625 59.510 58.200 -0.525 0.000 0.948 136 S CB -0.097 62.827 63.200 -0.459 0.000 0.759 136 S HN 0.709 nan 8.310 nan 0.000 0.531 137 E N -0.329 119.795 120.200 -0.126 0.000 2.500 137 E HA 0.240 4.590 4.350 -0.000 0.000 0.217 137 E C -0.806 175.981 176.600 0.312 0.000 0.848 137 E CA -0.010 56.526 56.400 0.227 0.000 1.217 137 E CB 1.283 31.135 29.700 0.253 0.000 1.217 137 E HN 0.294 nan 8.360 nan 0.000 0.573 138 V N 2.332 122.330 119.914 0.140 0.000 2.384 138 V HA 0.384 4.504 4.120 -0.000 0.000 0.287 138 V C -0.836 175.223 176.094 -0.060 0.000 1.020 138 V CA -0.485 61.901 62.300 0.143 0.000 0.850 138 V CB 0.548 32.429 31.823 0.097 0.000 0.987 138 V HN 0.010 nan 8.190 nan 0.000 0.436 139 F N 2.163 122.155 119.950 0.070 0.000 2.618 139 F HA 0.974 5.501 4.527 -0.000 0.000 0.332 139 F C 0.429 176.274 175.800 0.075 0.000 1.061 139 F CA -0.510 57.537 58.000 0.078 0.000 0.974 139 F CB 2.068 41.104 39.000 0.061 0.000 1.310 139 F HN 0.643 nan 8.300 nan 0.000 0.491 140 A N 0.854 123.851 122.820 0.295 0.000 2.493 140 A HA 0.823 5.143 4.320 -0.000 0.000 0.300 140 A C -1.783 175.931 177.584 0.216 0.000 1.152 140 A CA -0.913 51.233 52.037 0.181 0.000 0.643 140 A CB 2.136 21.182 19.000 0.076 0.000 1.316 140 A HN 0.787 nan 8.150 nan 0.000 0.469 141 K N -0.652 119.826 120.400 0.129 0.000 2.551 141 K HA 0.780 5.100 4.320 -0.000 0.000 0.269 141 K C -1.794 174.836 176.600 0.049 0.000 0.949 141 K CA -0.798 55.592 56.287 0.171 0.000 0.849 141 K CB 2.117 34.702 32.500 0.141 0.000 1.411 141 K HN 0.638 nan 8.250 nan 0.000 0.432 142 V N 2.254 122.229 119.914 0.101 0.000 2.709 142 V HA 0.355 4.475 4.120 -0.000 0.000 0.308 142 V C -0.602 175.548 176.094 0.094 0.000 1.062 142 V CA -1.057 61.251 62.300 0.013 0.000 0.901 142 V CB 1.927 33.672 31.823 -0.130 0.000 1.003 142 V HN 0.816 nan 8.190 nan 0.000 0.425 143 I N 5.331 125.933 120.570 0.054 0.000 2.352 143 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 143 I C -0.573 175.590 176.117 0.077 0.000 1.036 143 I CA 0.388 61.730 61.300 0.070 0.000 1.336 143 I CB 1.311 39.337 38.000 0.044 0.000 1.407 143 I HN 0.384 nan 8.210 nan 0.000 0.497 144 V N 7.456 127.434 119.914 0.107 0.000 2.628 144 V HA 0.379 4.499 4.120 -0.000 0.000 0.306 144 V C -0.177 175.981 176.094 0.107 0.000 1.045 144 V CA -0.905 61.451 62.300 0.093 0.000 0.905 144 V CB 2.021 33.897 31.823 0.088 0.000 0.997 144 V HN 0.784 nan 8.190 nan 0.000 0.436 145 N N 2.575 121.319 118.700 0.073 0.000 2.564 145 N HA 0.386 5.126 4.740 -0.000 0.000 0.248 145 N C -1.031 174.507 175.510 0.047 0.000 0.986 145 N CA -0.311 52.785 53.050 0.078 0.000 0.921 145 N CB 1.499 40.018 38.487 0.053 0.000 1.136 145 N HN 0.408 nan 8.380 nan 0.000 0.509 146 V N 3.894 123.834 119.914 0.045 0.000 2.405 146 V HA 0.209 4.329 4.120 -0.000 0.000 0.264 146 V C 0.228 176.331 176.094 0.015 0.000 1.048 146 V CA -0.525 61.769 62.300 -0.009 0.000 0.966 146 V CB 0.661 32.428 31.823 -0.093 0.000 1.015 146 V HN 0.365 nan 8.190 nan 0.000 0.477 147 V N 4.465 124.383 119.914 0.007 0.000 2.539 147 V HA 0.619 4.739 4.120 -0.000 0.000 0.292 147 V C 0.725 176.819 176.094 0.000 0.000 1.045 147 V CA -0.642 61.664 62.300 0.009 0.000 0.945 147 V CB 1.686 33.516 31.823 0.011 0.000 0.993 147 V HN 0.946 nan 8.190 nan 0.000 0.464 148 A N 3.635 126.454 122.820 -0.001 0.000 2.409 148 A HA 0.491 4.811 4.320 -0.000 0.000 0.262 148 A C 0.069 177.655 177.584 0.004 0.000 1.113 148 A CA -0.042 51.990 52.037 -0.009 0.000 0.790 148 A CB 0.185 19.177 19.000 -0.013 0.000 1.046 148 A HN 0.929 nan 8.150 nan 0.000 0.496 149 E N 0.000 120.206 120.200 0.010 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.417 56.400 0.028 0.000 0.976 149 E CB 0.000 29.719 29.700 0.032 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440