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 3i1r_1_H 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 Q N 1.865 121.676 119.800 0.019 0.000 2.141 2 Q HA 0.401 4.741 4.340 0.000 0.000 0.194 2 Q C 0.178 176.184 176.000 0.010 0.000 0.975 2 Q CA 1.397 57.212 55.803 0.019 0.000 0.834 2 Q CB 0.640 29.391 28.738 0.021 0.000 0.916 2 Q HN 1.285 nan 8.270 nan 0.000 0.484 3 V N -0.739 119.179 119.914 0.007 0.000 3.648 3 V HA -0.241 3.879 4.120 0.000 0.000 0.521 3 V C -0.791 175.290 176.094 -0.021 0.000 0.682 3 V CA 0.123 62.417 62.300 -0.009 0.000 2.077 3 V CB -0.897 30.909 31.823 -0.030 0.000 2.491 3 V HN 0.234 nan 8.190 nan 0.000 0.514 4 I N 4.082 124.625 120.570 -0.045 0.000 2.648 4 I HA 0.670 4.840 4.170 0.000 0.000 0.304 4 I C 0.442 176.460 176.117 -0.165 0.000 1.009 4 I CA -1.061 60.187 61.300 -0.086 0.000 1.114 4 I CB 1.806 39.760 38.000 -0.077 0.000 1.293 4 I HN 0.713 nan 8.210 nan 0.000 0.449 5 L N 3.423 124.545 121.223 -0.169 0.000 2.416 5 L HA 0.308 4.648 4.340 0.000 0.000 0.262 5 L C 0.165 176.888 176.870 -0.244 0.000 1.093 5 L CA -0.440 54.296 54.840 -0.174 0.000 0.801 5 L CB 0.703 42.695 42.059 -0.111 0.000 1.191 5 L HN 0.461 nan 8.230 nan 0.000 0.459 6 L N -0.520 120.581 121.223 -0.204 0.000 2.864 6 L HA 0.274 4.614 4.340 0.000 0.000 0.177 6 L C 0.858 177.651 176.870 -0.129 0.000 1.341 6 L CA 0.675 55.396 54.840 -0.198 0.000 0.892 6 L CB -0.582 41.370 42.059 -0.179 0.000 1.290 6 L HN 0.510 nan 8.230 nan 0.000 0.545 7 D N -0.153 120.186 120.400 -0.102 0.000 2.274 7 D HA 0.001 4.641 4.640 0.000 0.000 0.256 7 D C 0.795 177.063 176.300 -0.054 0.000 1.274 7 D CA -0.026 53.933 54.000 -0.068 0.000 0.998 7 D CB 0.727 41.492 40.800 -0.059 0.000 1.139 7 D HN -0.096 nan 8.370 nan 0.000 0.540 8 K N -0.771 119.610 120.400 -0.031 0.000 1.986 8 K HA 0.124 4.444 4.320 0.000 0.000 0.216 8 K C -0.558 176.039 176.600 -0.005 0.000 1.012 8 K CA 0.396 56.674 56.287 -0.015 0.000 1.025 8 K CB -0.175 32.324 32.500 -0.002 0.000 0.975 8 K HN 0.247 nan 8.250 nan 0.000 0.453 9 V N -1.562 118.364 119.914 0.021 0.000 2.972 9 V HA -0.039 4.081 4.120 0.000 0.000 0.433 9 V C 0.472 176.609 176.094 0.072 0.000 0.682 9 V CA -0.331 62.003 62.300 0.056 0.000 1.965 9 V CB -1.156 30.693 31.823 0.044 0.000 2.458 9 V HN 0.786 nan 8.190 nan 0.000 0.487 10 A N 4.729 127.605 122.820 0.095 0.000 2.974 10 A HA -0.248 4.072 4.320 0.000 0.000 0.263 10 A C 1.273 178.893 177.584 0.059 0.000 0.740 10 A CA 2.508 54.589 52.037 0.073 0.000 1.231 10 A CB -0.547 18.500 19.000 0.078 0.000 0.669 10 A HN 1.261 nan 8.150 nan 0.000 0.472 11 N N 0.003 118.739 118.700 0.059 0.000 2.551 11 N HA 0.180 4.920 4.740 0.000 0.000 0.199 11 N C 0.893 176.431 175.510 0.048 0.000 1.277 11 N CA 1.225 54.300 53.050 0.040 0.000 0.870 11 N CB -0.223 38.277 38.487 0.022 0.000 1.028 11 N HN 0.622 nan 8.380 nan 0.000 0.452 12 L N -6.037 115.221 121.223 0.059 0.000 2.877 12 L HA 0.506 4.846 4.340 0.000 0.000 0.275 12 L C 1.064 177.952 176.870 0.029 0.000 1.027 12 L CA -0.408 54.461 54.840 0.048 0.000 1.135 12 L CB -0.689 41.411 42.059 0.068 0.000 2.080 12 L HN -0.185 nan 8.230 nan 0.000 0.560 13 G N 1.326 110.145 108.800 0.031 0.000 2.614 13 G HA2 0.280 4.240 3.960 0.000 0.000 0.229 13 G HA3 0.280 4.240 3.960 0.000 0.000 0.229 13 G C 0.339 175.238 174.900 -0.001 0.000 1.232 13 G CA 0.768 45.873 45.100 0.009 0.000 0.857 13 G HN 0.811 nan 8.290 nan 0.000 0.560 14 S N 0.370 116.060 115.700 -0.017 0.000 3.402 14 S HA 0.089 4.559 4.470 0.000 0.000 0.127 14 S C 0.487 175.067 174.600 -0.033 0.000 0.852 14 S CA -0.092 58.097 58.200 -0.018 0.000 0.823 14 S CB -0.403 62.791 63.200 -0.010 0.000 1.333 14 S HN 1.232 nan 8.310 nan 0.000 0.663 15 L N -0.218 120.978 121.223 -0.045 0.000 4.769 15 L HA -0.246 4.094 4.340 0.000 0.000 0.446 15 L C 1.360 178.177 176.870 -0.088 0.000 1.100 15 L CA 2.173 56.976 54.840 -0.062 0.000 0.941 15 L CB -2.416 39.620 42.059 -0.039 0.000 1.821 15 L HN 1.319 nan 8.230 nan 0.000 0.948 16 G N -2.812 105.935 108.800 -0.088 0.000 4.541 16 G HA2 0.030 3.990 3.960 0.000 0.000 0.221 16 G HA3 0.030 3.990 3.960 0.000 0.000 0.221 16 G C 0.006 174.870 174.900 -0.060 0.000 0.774 16 G CA 0.048 45.082 45.100 -0.109 0.000 1.044 16 G HN 0.324 nan 8.290 nan 0.000 0.768 17 D N 0.288 120.662 120.400 -0.042 0.000 2.393 17 D HA 0.451 5.091 4.640 0.000 0.000 0.246 17 D C 0.604 176.895 176.300 -0.015 0.000 1.275 17 D CA 0.268 54.258 54.000 -0.017 0.000 0.979 17 D CB 0.576 41.371 40.800 -0.008 0.000 1.101 17 D HN 0.184 nan 8.370 nan 0.000 0.505 18 Q N 0.837 120.638 119.800 0.002 0.000 2.466 18 Q HA 0.433 4.773 4.340 0.000 0.000 0.242 18 Q C -1.245 174.761 176.000 0.010 0.000 1.046 18 Q CA -0.614 55.195 55.803 0.010 0.000 0.841 18 Q CB 0.446 29.197 28.738 0.022 0.000 1.193 18 Q HN 0.303 nan 8.270 nan 0.000 0.508 19 V N 0.927 120.844 119.914 0.006 0.000 3.211 19 V HA 0.651 4.771 4.120 0.000 0.000 0.319 19 V C -0.385 175.721 176.094 0.020 0.000 1.096 19 V CA -0.987 61.322 62.300 0.015 0.000 1.029 19 V CB 1.964 33.797 31.823 0.017 0.000 1.137 19 V HN 0.862 nan 8.190 nan 0.000 0.453 20 N N 0.539 119.257 118.700 0.030 0.000 2.609 20 N HA 0.464 5.204 4.740 0.000 0.000 0.268 20 N C -1.764 173.775 175.510 0.048 0.000 1.106 20 N CA -0.235 52.835 53.050 0.033 0.000 0.823 20 N CB 2.165 40.668 38.487 0.027 0.000 1.263 20 N HN 0.750 nan 8.380 nan 0.000 0.533 21 V N 2.767 122.718 119.914 0.061 0.000 2.919 21 V HA 0.476 4.596 4.120 0.000 0.000 0.316 21 V C -0.164 175.988 176.094 0.097 0.000 1.077 21 V CA -0.683 61.678 62.300 0.103 0.000 0.977 21 V CB 1.685 33.607 31.823 0.164 0.000 1.039 21 V HN 0.501 nan 8.190 nan 0.000 0.441 22 K N 3.299 123.764 120.400 0.108 0.000 2.527 22 K HA 0.198 4.518 4.320 0.000 0.000 0.278 22 K C 1.355 178.016 176.600 0.103 0.000 0.981 22 K CA 0.617 56.955 56.287 0.085 0.000 1.009 22 K CB 0.712 33.250 32.500 0.063 0.000 0.895 22 K HN 0.861 nan 8.250 nan 0.000 0.493 23 A N 3.657 126.518 122.820 0.069 0.000 1.873 23 A HA -0.202 4.118 4.320 0.000 0.000 0.218 23 A C 2.158 179.792 177.584 0.084 0.000 1.193 23 A CA 2.285 54.359 52.037 0.062 0.000 0.629 23 A CB -1.375 17.651 19.000 0.042 0.000 0.826 23 A HN 0.987 nan 8.150 nan 0.000 0.447 24 G N -1.452 107.402 108.800 0.090 0.000 2.628 24 G HA2 -0.372 3.588 3.960 0.000 0.000 0.217 24 G HA3 -0.372 3.588 3.960 0.000 0.000 0.217 24 G C 1.465 176.474 174.900 0.181 0.000 1.240 24 G CA 1.446 46.609 45.100 0.105 0.000 0.792 24 G HN 0.506 nan 8.290 nan 0.000 0.593 25 Y N 2.292 122.614 120.300 0.037 0.000 2.181 25 Y HA -0.280 4.270 4.550 -0.000 0.000 0.279 25 Y C 2.814 178.795 175.900 0.135 0.000 1.228 25 Y CA 1.216 59.358 58.100 0.070 0.000 1.164 25 Y CB -0.863 37.621 38.460 0.041 0.000 0.959 25 Y HN 0.296 nan 8.280 nan 0.000 0.521 26 A N 0.431 123.314 122.820 0.105 0.000 1.858 26 A HA -0.034 4.286 4.320 0.000 0.000 0.215 26 A C 1.552 179.148 177.584 0.019 0.000 1.320 26 A CA 0.662 52.695 52.037 -0.007 0.000 0.601 26 A CB -0.503 18.496 19.000 -0.003 0.000 0.976 26 A HN 0.185 nan 8.150 nan 0.000 0.470 27 R N 1.281 121.800 120.500 0.031 0.000 4.874 27 R HA 0.108 4.448 4.340 0.000 0.000 0.173 27 R C -0.289 176.042 176.300 0.051 0.000 2.034 27 R CA 0.654 56.770 56.100 0.026 0.000 1.630 27 R CB -1.497 28.816 30.300 0.023 0.000 1.372 27 R HN 0.770 nan 8.270 nan 0.000 0.843 28 N N -1.861 116.885 118.700 0.078 0.000 1.912 28 N HA -0.061 4.679 4.740 0.000 0.000 0.255 28 N C -0.325 175.316 175.510 0.218 0.000 1.405 28 N CA 0.072 53.195 53.050 0.122 0.000 0.728 28 N CB 0.327 38.893 38.487 0.132 0.000 1.236 28 N HN 0.214 nan 8.380 nan 0.000 0.600 29 F N 0.372 120.316 119.950 -0.010 0.000 1.788 29 F HA 0.366 4.893 4.527 -0.000 0.000 0.235 29 F C 0.841 176.575 175.800 -0.110 0.000 1.248 29 F CA -0.093 57.894 58.000 -0.022 0.000 1.301 29 F CB -0.411 38.630 39.000 0.067 0.000 1.951 29 F HN -0.229 nan 8.300 nan 0.000 0.199 30 L N 1.860 122.965 121.223 -0.197 0.000 1.952 30 L HA -0.193 4.147 4.340 0.000 0.000 0.231 30 L C 1.486 178.181 176.870 -0.291 0.000 1.088 30 L CA 2.130 56.754 54.840 -0.361 0.000 0.802 30 L CB -1.477 40.374 42.059 -0.347 0.000 0.903 30 L HN 0.231 nan 8.230 nan 0.000 0.439 31 V N -3.217 116.588 119.914 -0.182 0.000 3.898 31 V HA 0.047 4.167 4.120 0.000 0.000 0.270 31 V C -1.852 174.162 176.094 -0.134 0.000 0.952 31 V CA -1.164 61.053 62.300 -0.139 0.000 0.958 31 V CB -1.570 30.200 31.823 -0.089 0.000 1.230 31 V HN 0.300 nan 8.190 nan 0.000 0.425 32 P HA -0.201 nan 4.420 nan 0.000 0.016 32 P C -0.016 177.207 177.300 -0.128 0.000 0.541 32 P CA 1.958 65.006 63.100 -0.086 0.000 1.033 32 P CB -0.778 30.892 31.700 -0.050 0.000 1.901 33 Q N -0.617 119.084 119.800 -0.166 0.000 1.361 33 Q HA 0.181 4.521 4.340 0.000 0.000 0.131 33 Q C 0.354 176.220 176.000 -0.223 0.000 0.749 33 Q CA 0.479 56.152 55.803 -0.216 0.000 0.635 33 Q CB -0.487 28.040 28.738 -0.352 0.000 1.154 33 Q HN 0.397 nan 8.270 nan 0.000 0.322 34 G N 1.909 110.604 108.800 -0.174 0.000 2.349 34 G HA2 -0.285 3.675 3.960 0.000 0.000 0.223 34 G HA3 -0.285 3.675 3.960 0.000 0.000 0.223 34 G C 0.071 174.862 174.900 -0.183 0.000 0.736 34 G CA 0.871 45.879 45.100 -0.153 0.000 1.073 34 G HN 0.291 nan 8.290 nan 0.000 0.308 35 K N -0.333 119.953 120.400 -0.189 0.000 2.195 35 K HA 0.452 4.772 4.320 0.000 0.000 0.153 35 K C 0.750 177.242 176.600 -0.181 0.000 1.989 35 K CA 0.552 56.726 56.287 -0.188 0.000 1.067 35 K CB 0.333 32.693 32.500 -0.233 0.000 1.964 35 K HN 1.492 nan 8.250 nan 0.000 0.482 36 A N 0.326 123.038 122.820 -0.180 0.000 2.593 36 A HA 0.835 5.155 4.320 0.000 0.000 0.304 36 A C -1.746 175.752 177.584 -0.143 0.000 1.233 36 A CA -0.382 51.554 52.037 -0.168 0.000 0.661 36 A CB 1.930 20.837 19.000 -0.155 0.000 1.338 36 A HN 0.000 nan 8.150 nan 0.000 0.495 37 V N -0.073 119.774 119.914 -0.111 0.000 3.036 37 V HA 0.561 4.681 4.120 0.000 0.000 0.288 37 V C -3.066 173.012 176.094 -0.026 0.000 1.407 37 V CA -1.541 60.722 62.300 -0.061 0.000 0.983 37 V CB 2.368 34.171 31.823 -0.033 0.000 1.128 37 V HN 0.717 nan 8.190 nan 0.000 0.439 38 P HA 0.158 nan 4.420 nan 0.000 0.264 38 P C -0.204 177.112 177.300 0.028 0.000 1.183 38 P CA 0.410 63.512 63.100 0.004 0.000 0.763 38 P CB 0.636 32.337 31.700 0.002 0.000 0.807 39 A N 2.713 125.551 122.820 0.030 0.000 3.029 39 A HA 0.086 4.406 4.320 0.000 0.000 0.251 39 A C 1.278 178.890 177.584 0.047 0.000 1.749 39 A CA 0.168 52.234 52.037 0.050 0.000 1.386 39 A CB -1.389 17.636 19.000 0.041 0.000 1.043 39 A HN 0.572 nan 8.150 nan 0.000 0.638 40 T N -2.237 112.343 114.554 0.044 0.000 3.427 40 T HA 0.022 4.372 4.350 0.000 0.000 0.256 40 T C 1.041 175.762 174.700 0.035 0.000 1.172 40 T CA 0.713 62.831 62.100 0.031 0.000 1.018 40 T CB -0.728 68.151 68.868 0.019 0.000 0.981 40 T HN 0.730 nan 8.240 nan 0.000 0.555 41 K N 0.093 120.520 120.400 0.046 0.000 7.382 41 K HA -0.372 3.948 4.320 0.000 0.000 0.476 41 K C 1.495 178.124 176.600 0.048 0.000 0.371 41 K CA 2.066 58.379 56.287 0.044 0.000 1.942 41 K CB -1.558 30.960 32.500 0.031 0.000 0.717 41 K HN 0.475 nan 8.250 nan 0.000 0.835 42 K N 1.474 121.900 120.400 0.043 0.000 2.173 42 K HA -0.193 4.127 4.320 0.000 0.000 0.207 42 K C 1.329 177.979 176.600 0.084 0.000 1.046 42 K CA 2.340 58.659 56.287 0.054 0.000 0.929 42 K CB -0.178 32.351 32.500 0.048 0.000 0.720 42 K HN 0.482 nan 8.250 nan 0.000 0.453 43 N N 0.768 119.508 118.700 0.067 0.000 2.336 43 N HA -0.000 4.740 4.740 0.000 0.000 0.177 43 N C 1.849 177.449 175.510 0.150 0.000 1.018 43 N CA 0.876 53.966 53.050 0.067 0.000 0.878 43 N CB -0.130 38.416 38.487 0.098 0.000 0.997 43 N HN 0.343 nan 8.380 nan 0.000 0.433 44 I N -0.476 120.173 120.570 0.132 0.000 3.164 44 I HA -0.095 4.075 4.170 0.000 0.000 0.278 44 I C 0.734 176.917 176.117 0.109 0.000 1.320 44 I CA 1.359 62.739 61.300 0.134 0.000 1.422 44 I CB -0.170 37.883 38.000 0.089 0.000 1.066 44 I HN 0.111 nan 8.210 nan 0.000 0.503 45 E N 0.478 120.729 120.200 0.085 0.000 2.367 45 E HA 0.065 4.415 4.350 0.000 0.000 0.204 45 E C 1.706 178.316 176.600 0.017 0.000 0.840 45 E CA 0.185 56.611 56.400 0.042 0.000 1.051 45 E CB -0.294 29.408 29.700 0.004 0.000 1.051 45 E HN 0.412 nan 8.360 nan 0.000 0.509 46 F N 0.719 120.552 119.950 -0.196 0.000 2.184 46 F HA -0.179 4.348 4.527 0.000 0.000 0.301 46 F C 0.582 176.086 175.800 -0.494 0.000 1.076 46 F CA 1.097 58.845 58.000 -0.419 0.000 1.295 46 F CB 0.254 38.852 39.000 -0.671 0.000 1.026 46 F HN -0.072 nan 8.300 nan 0.000 0.494 47 F N -0.152 119.958 119.950 0.267 0.000 2.893 47 F HA 0.271 4.798 4.527 -0.000 0.000 0.340 47 F C 0.950 176.802 175.800 0.085 0.000 1.300 47 F CA -0.394 57.703 58.000 0.161 0.000 1.227 47 F CB 0.052 39.115 39.000 0.105 0.000 1.044 47 F HN -0.069 nan 8.300 nan 0.000 0.512 48 E N -0.342 119.966 120.200 0.181 0.000 2.703 48 E HA 0.313 4.663 4.350 0.000 0.000 0.214 48 E C 1.275 177.911 176.600 0.059 0.000 0.944 48 E CA 0.353 56.820 56.400 0.112 0.000 1.299 48 E CB 0.764 30.515 29.700 0.086 0.000 1.189 48 E HN 0.263 nan 8.360 nan 0.000 0.597 49 A N 0.200 123.045 122.820 0.041 0.000 2.169 49 A HA 0.162 4.482 4.320 0.000 0.000 0.210 49 A C 2.006 179.592 177.584 0.004 0.000 1.168 49 A CA 0.327 52.354 52.037 -0.016 0.000 0.813 49 A CB 0.053 18.997 19.000 -0.093 0.000 0.861 49 A HN -0.020 nan 8.150 nan 0.000 0.481 50 R N -0.154 120.377 120.500 0.051 0.000 2.112 50 R HA 0.135 4.475 4.340 0.000 0.000 0.216 50 R C 1.845 178.175 176.300 0.050 0.000 1.080 50 R CA 0.611 56.746 56.100 0.058 0.000 0.996 50 R CB -0.123 30.242 30.300 0.108 0.000 0.902 50 R HN 0.381 nan 8.270 nan 0.000 0.449 51 R N -0.261 120.275 120.500 0.059 0.000 2.377 51 R HA -0.029 4.311 4.340 0.000 0.000 0.207 51 R C 1.250 177.567 176.300 0.027 0.000 1.075 51 R CA 1.015 57.142 56.100 0.045 0.000 1.035 51 R CB 0.079 30.411 30.300 0.053 0.000 0.857 51 R HN 0.201 nan 8.270 nan 0.000 0.475 52 A N 0.465 123.297 122.820 0.020 0.000 1.964 52 A HA 0.016 4.336 4.320 0.000 0.000 0.198 52 A C 1.186 178.773 177.584 0.005 0.000 1.599 52 A CA -0.285 51.757 52.037 0.010 0.000 0.968 52 A CB 0.263 19.265 19.000 0.004 0.000 1.029 52 A HN 0.179 nan 8.150 nan 0.000 0.508 53 E N 0.614 120.816 120.200 0.003 0.000 2.773 53 E HA 0.264 4.614 4.350 0.000 0.000 0.302 53 E C -0.061 176.542 176.600 0.005 0.000 1.574 53 E CA 0.011 56.410 56.400 -0.001 0.000 1.775 53 E CB -0.123 29.571 29.700 -0.009 0.000 1.413 53 E HN 0.370 nan 8.360 nan 0.000 0.471 54 L N -0.590 120.638 121.223 0.007 0.000 1.386 54 L HA -0.034 4.306 4.340 0.000 0.000 0.053 54 L C 0.921 177.794 176.870 0.006 0.000 1.630 54 L CA 0.457 55.303 54.840 0.009 0.000 1.044 54 L CB -0.587 41.483 42.059 0.019 0.000 2.006 54 L HN 0.190 nan 8.230 nan 0.000 0.416 55 E N 0.622 120.828 120.200 0.010 0.000 2.455 55 E HA -0.022 4.329 4.350 0.000 0.000 0.202 55 E C 1.117 177.719 176.600 0.004 0.000 1.045 55 E CA 1.067 57.471 56.400 0.007 0.000 0.872 55 E CB 0.189 29.896 29.700 0.011 0.000 0.792 55 E HN 0.465 nan 8.360 nan 0.000 0.542 56 A N -0.093 122.729 122.820 0.003 0.000 2.600 56 A HA 0.159 4.479 4.320 0.000 0.000 0.252 56 A C 1.604 179.187 177.584 -0.002 0.000 1.200 56 A CA -0.160 51.877 52.037 0.001 0.000 0.981 56 A CB 0.469 19.470 19.000 0.002 0.000 1.207 56 A HN -0.046 nan 8.150 nan 0.000 0.577 57 K N 0.097 120.496 120.400 -0.002 0.000 2.267 57 K HA 0.378 4.698 4.320 0.000 0.000 0.213 57 K C 1.179 177.775 176.600 -0.007 0.000 1.060 57 K CA 0.767 57.051 56.287 -0.004 0.000 0.935 57 K CB -0.328 32.170 32.500 -0.004 0.000 1.096 57 K HN 0.233 nan 8.250 nan 0.000 0.468 58 L N 1.018 122.237 121.223 -0.006 0.000 2.610 58 L HA 0.206 4.546 4.340 0.000 0.000 0.232 58 L C 1.522 178.383 176.870 -0.015 0.000 1.149 58 L CA 0.568 55.402 54.840 -0.010 0.000 0.872 58 L CB -0.108 41.947 42.059 -0.007 0.000 0.992 58 L HN 0.250 nan 8.230 nan 0.000 0.447 59 A N -0.537 122.276 122.820 -0.013 0.000 2.275 59 A HA -0.031 4.289 4.320 0.000 0.000 0.212 59 A C 2.025 179.598 177.584 -0.018 0.000 1.201 59 A CA 0.381 52.408 52.037 -0.017 0.000 0.843 59 A CB 0.038 19.032 19.000 -0.011 0.000 0.873 59 A HN 0.424 nan 8.150 nan 0.000 0.492 60 E N -0.848 119.343 120.200 -0.015 0.000 2.399 60 E HA 0.057 4.407 4.350 0.000 0.000 0.205 60 E C 1.048 177.638 176.600 -0.017 0.000 0.906 60 E CA 0.467 56.859 56.400 -0.014 0.000 0.998 60 E CB 0.406 30.101 29.700 -0.009 0.000 1.002 60 E HN 0.152 nan 8.360 nan 0.000 0.501 61 V N 2.359 122.263 119.914 -0.017 0.000 2.828 61 V HA -0.234 3.886 4.120 0.000 0.000 0.260 61 V C 2.322 178.400 176.094 -0.027 0.000 1.101 61 V CA 1.558 63.848 62.300 -0.017 0.000 1.123 61 V CB -0.680 31.134 31.823 -0.015 0.000 0.704 61 V HN 0.405 nan 8.190 nan 0.000 0.493 62 L N 0.352 121.552 121.223 -0.037 0.000 2.056 62 L HA 0.229 4.569 4.340 0.000 0.000 0.207 62 L C 1.619 178.456 176.870 -0.056 0.000 1.078 62 L CA 1.692 56.495 54.840 -0.061 0.000 0.749 62 L CB -1.122 40.892 42.059 -0.075 0.000 0.901 62 L HN 0.057 nan 8.230 nan 0.000 0.433 63 A N -0.129 122.670 122.820 -0.036 0.000 2.671 63 A HA 0.695 5.015 4.320 0.000 0.000 0.306 63 A C 0.960 178.537 177.584 -0.013 0.000 1.473 63 A CA 0.306 52.330 52.037 -0.023 0.000 1.155 63 A CB -0.524 18.468 19.000 -0.014 0.000 1.123 63 A HN 0.633 nan 8.150 nan 0.000 0.545 64 A N 1.506 124.319 122.820 -0.011 0.000 2.591 64 A HA 0.617 4.937 4.320 0.000 0.000 0.204 64 A C 0.858 178.447 177.584 0.009 0.000 1.410 64 A CA 0.745 52.782 52.037 -0.001 0.000 1.065 64 A CB 0.220 19.219 19.000 -0.002 0.000 1.362 64 A HN 1.748 nan 8.150 nan 0.000 0.566 65 A N 0.959 123.786 122.820 0.012 0.000 3.159 65 A HA 0.524 4.844 4.320 0.000 0.000 0.330 65 A C -0.334 177.270 177.584 0.033 0.000 1.032 65 A CA -0.510 51.544 52.037 0.028 0.000 0.841 65 A CB -0.641 18.384 19.000 0.043 0.000 1.093 65 A HN 0.265 nan 8.150 nan 0.000 0.478 66 N N 1.498 120.216 118.700 0.029 0.000 2.359 66 N HA 0.202 4.942 4.740 0.000 0.000 0.261 66 N C 1.239 176.782 175.510 0.054 0.000 1.267 66 N CA 1.524 54.595 53.050 0.035 0.000 0.864 66 N CB 0.287 38.793 38.487 0.032 0.000 1.063 66 N HN 1.517 nan 8.380 nan 0.000 0.474 67 A N 3.276 126.136 122.820 0.066 0.000 3.790 67 A HA -0.356 3.964 4.320 0.000 0.000 0.269 67 A C 1.711 179.354 177.584 0.098 0.000 1.009 67 A CA 2.088 54.183 52.037 0.097 0.000 1.029 67 A CB -1.903 17.163 19.000 0.109 0.000 1.060 67 A HN 1.067 nan 8.150 nan 0.000 0.818 68 R N -2.977 117.574 120.500 0.084 0.000 3.702 68 R HA -0.309 4.031 4.340 0.000 0.000 0.318 68 R C 0.642 176.986 176.300 0.074 0.000 0.704 68 R CA 2.630 58.782 56.100 0.087 0.000 1.693 68 R CB -2.313 28.056 30.300 0.115 0.000 1.795 68 R HN 2.230 nan 8.270 nan 0.000 0.489 69 A N 2.149 125.018 122.820 0.082 0.000 2.785 69 A HA 0.219 4.539 4.320 0.000 0.000 0.294 69 A C 1.012 178.629 177.584 0.056 0.000 1.597 69 A CA 0.415 52.495 52.037 0.071 0.000 1.283 69 A CB -0.064 18.987 19.000 0.085 0.000 1.088 69 A HN 0.560 nan 8.150 nan 0.000 0.568 70 E N 1.611 121.838 120.200 0.045 0.000 2.041 70 E HA -0.062 4.288 4.350 0.000 0.000 0.202 70 E C 1.256 177.874 176.600 0.030 0.000 0.945 70 E CA 0.856 57.278 56.400 0.036 0.000 0.878 70 E CB -0.069 29.650 29.700 0.032 0.000 0.886 70 E HN 0.801 nan 8.360 nan 0.000 0.487 71 K N 1.098 121.513 120.400 0.025 0.000 2.476 71 K HA 0.151 4.471 4.320 0.000 0.000 0.196 71 K C 1.214 177.825 176.600 0.019 0.000 1.025 71 K CA 0.232 56.530 56.287 0.019 0.000 1.138 71 K CB 0.063 32.573 32.500 0.016 0.000 0.860 71 K HN 0.154 nan 8.250 nan 0.000 0.515 72 I N 3.104 123.688 120.570 0.023 0.000 3.862 72 I HA -0.017 4.153 4.170 0.000 0.000 0.328 72 I C 0.084 176.215 176.117 0.024 0.000 1.474 72 I CA -0.400 60.914 61.300 0.022 0.000 1.215 72 I CB -0.241 37.774 38.000 0.025 0.000 1.183 72 I HN 0.260 nan 8.210 nan 0.000 0.413 73 N N 0.985 119.698 118.700 0.022 0.000 2.449 73 N HA 0.053 4.793 4.740 0.000 0.000 0.191 73 N C 0.543 176.061 175.510 0.015 0.000 1.161 73 N CA 0.530 53.593 53.050 0.021 0.000 0.863 73 N CB 0.382 38.881 38.487 0.021 0.000 0.980 73 N HN 0.219 nan 8.380 nan 0.000 0.458 74 A N 0.238 123.065 122.820 0.012 0.000 2.705 74 A HA 0.587 4.907 4.320 0.000 0.000 0.294 74 A C -0.139 177.449 177.584 0.006 0.000 1.039 74 A CA -0.707 51.334 52.037 0.007 0.000 1.005 74 A CB -0.540 18.463 19.000 0.006 0.000 1.192 74 A HN 0.222 nan 8.150 nan 0.000 0.513 75 L N -2.063 119.165 121.223 0.008 0.000 3.333 75 L HA -0.205 4.135 4.340 0.000 0.000 0.334 75 L C -0.035 176.837 176.870 0.003 0.000 1.110 75 L CA 0.899 55.742 54.840 0.006 0.000 1.246 75 L CB -0.610 41.450 42.059 0.002 0.000 1.205 75 L HN 0.489 nan 8.230 nan 0.000 0.505 76 E N -1.094 119.105 120.200 -0.001 0.000 2.288 76 E HA 0.569 4.919 4.350 0.000 0.000 0.268 76 E C -1.102 175.495 176.600 -0.006 0.000 0.885 76 E CA -0.322 56.076 56.400 -0.004 0.000 0.767 76 E CB 1.822 31.517 29.700 -0.009 0.000 1.220 76 E HN 0.511 nan 8.360 nan 0.000 0.427 77 T N 1.774 116.324 114.554 -0.005 0.000 2.933 77 T HA 0.165 4.515 4.350 0.000 0.000 0.306 77 T C 0.137 174.833 174.700 -0.007 0.000 1.045 77 T CA 0.130 62.227 62.100 -0.005 0.000 1.143 77 T CB -0.064 68.802 68.868 -0.005 0.000 1.003 77 T HN 0.374 nan 8.240 nan 0.000 0.540 78 V N 2.585 122.496 119.914 -0.006 0.000 2.299 78 V HA 0.206 4.326 4.120 0.000 0.000 0.255 78 V C 1.251 177.342 176.094 -0.006 0.000 1.100 78 V CA -0.532 61.764 62.300 -0.007 0.000 0.938 78 V CB -0.473 31.348 31.823 -0.004 0.000 1.139 78 V HN 0.911 nan 8.190 nan 0.000 0.490 79 T N 4.083 118.632 114.554 -0.008 0.000 2.622 79 T HA -0.042 4.308 4.350 0.000 0.000 0.266 79 T C 1.289 175.985 174.700 -0.005 0.000 1.047 79 T CA 2.068 64.164 62.100 -0.007 0.000 1.159 79 T CB -0.060 68.802 68.868 -0.010 0.000 0.863 79 T HN 0.565 nan 8.240 nan 0.000 0.422 80 I N -1.233 119.334 120.570 -0.006 0.000 3.864 80 I HA 0.624 4.794 4.170 0.000 0.000 0.270 80 I C 0.886 177.002 176.117 -0.002 0.000 0.836 80 I CA 0.280 61.578 61.300 -0.003 0.000 2.547 80 I CB -0.228 37.770 38.000 -0.004 0.000 1.542 80 I HN 0.306 nan 8.210 nan 0.000 0.494 81 A N 0.516 123.335 122.820 -0.003 0.000 5.463 81 A HA 0.487 4.807 4.320 0.000 0.000 0.118 81 A C -0.240 177.343 177.584 -0.002 0.000 1.089 81 A CA 0.829 52.866 52.037 0.001 0.000 1.812 81 A CB -0.087 18.918 19.000 0.007 0.000 2.637 81 A HN 0.497 nan 8.150 nan 0.000 1.194 82 S N -1.366 114.336 115.700 0.004 0.000 2.631 82 S HA 0.499 4.969 4.470 0.000 0.000 0.248 82 S C -0.185 174.420 174.600 0.008 0.000 0.949 82 S CA 0.960 59.160 58.200 0.000 0.000 1.470 82 S CB 0.002 63.201 63.200 -0.002 0.000 1.248 82 S HN 1.463 nan 8.310 nan 0.000 0.662 83 K N -0.322 120.088 120.400 0.016 0.000 8.247 83 K HA 0.414 4.734 4.320 0.000 0.000 1.057 83 K C -0.278 176.345 176.600 0.037 0.000 2.042 83 K CA 0.625 56.928 56.287 0.027 0.000 1.093 83 K CB -1.492 31.026 32.500 0.029 0.000 2.064 83 K HN 1.121 nan 8.250 nan 0.000 0.348 84 A N -1.108 121.745 122.820 0.055 0.000 4.812 84 A HA 0.941 5.261 4.320 0.000 0.000 0.246 84 A C -0.036 177.614 177.584 0.110 0.000 0.986 84 A CA 0.742 52.820 52.037 0.067 0.000 0.616 84 A CB 0.445 19.475 19.000 0.051 0.000 1.826 84 A HN 1.827 nan 8.150 nan 0.000 0.887 85 G N -1.700 107.162 108.800 0.104 0.000 2.373 85 G HA2 0.434 4.394 3.960 0.000 0.000 0.250 85 G HA3 0.434 4.394 3.960 0.000 0.000 0.250 85 G C -1.397 173.546 174.900 0.071 0.000 1.304 85 G CA 0.598 45.773 45.100 0.125 0.000 0.948 85 G HN 1.335 nan 8.290 nan 0.000 0.474 86 D N 1.442 121.862 120.400 0.032 0.000 2.730 86 D HA -0.126 4.514 4.640 0.000 0.000 0.227 86 D C 0.611 176.900 176.300 -0.017 0.000 1.196 86 D CA 1.733 55.723 54.000 -0.015 0.000 0.620 86 D CB -0.820 40.024 40.800 0.073 0.000 1.012 86 D HN 0.756 nan 8.370 nan 0.000 0.411 87 E N -1.302 118.876 120.200 -0.036 0.000 2.024 87 E HA -0.209 4.141 4.350 0.000 0.000 0.171 87 E C 1.329 177.926 176.600 -0.005 0.000 1.417 87 E CA 0.692 57.078 56.400 -0.023 0.000 0.650 87 E CB -1.173 28.506 29.700 -0.035 0.000 1.044 87 E HN 0.757 nan 8.360 nan 0.000 0.308 88 G N 0.428 109.233 108.800 0.008 0.000 2.799 88 G HA2 -0.264 3.696 3.960 0.000 0.000 0.200 88 G HA3 -0.264 3.696 3.960 0.000 0.000 0.200 88 G C 0.503 175.419 174.900 0.027 0.000 1.206 88 G CA 0.113 45.222 45.100 0.015 0.000 0.827 88 G HN 0.332 nan 8.290 nan 0.000 0.511 89 K N -0.089 120.331 120.400 0.033 0.000 2.948 89 K HA 0.671 4.991 4.320 0.000 0.000 0.323 89 K C -0.330 176.310 176.600 0.066 0.000 1.015 89 K CA -0.215 56.101 56.287 0.048 0.000 1.117 89 K CB -0.006 32.525 32.500 0.052 0.000 1.264 89 K HN 0.154 nan 8.250 nan 0.000 0.486 90 L N -0.211 121.063 121.223 0.084 0.000 2.323 90 L HA 0.359 4.699 4.340 0.000 0.000 0.265 90 L C -0.099 176.882 176.870 0.185 0.000 1.012 90 L CA 0.033 54.936 54.840 0.105 0.000 0.820 90 L CB 1.666 43.761 42.059 0.062 0.000 1.334 90 L HN 0.784 nan 8.230 nan 0.000 0.427 91 F N -0.859 119.091 119.950 0.001 0.000 2.495 91 F HA 0.491 5.018 4.527 0.000 0.000 0.326 91 F C 0.965 176.765 175.800 -0.000 0.000 0.815 91 F CA 0.258 58.258 58.000 0.000 0.000 1.045 91 F CB 0.156 39.156 39.000 0.001 0.000 0.946 91 F HN 0.467 nan 8.300 nan 0.000 0.683 92 G N 1.570 110.372 108.800 0.003 0.000 2.539 92 G HA2 0.418 4.378 3.960 0.000 0.000 0.258 92 G HA3 0.418 4.378 3.960 0.000 0.000 0.258 92 G C -0.574 174.261 174.900 -0.110 0.000 1.202 92 G CA 0.312 45.356 45.100 -0.093 0.000 0.851 92 G HN 0.469 nan 8.290 nan 0.000 0.556 93 S N -0.331 115.301 115.700 -0.113 0.000 2.726 93 S HA 0.637 5.107 4.470 0.000 0.000 0.308 93 S C -0.267 174.305 174.600 -0.046 0.000 1.115 93 S CA -0.974 57.176 58.200 -0.083 0.000 0.965 93 S CB 1.635 64.773 63.200 -0.103 0.000 1.145 93 S HN 0.359 nan 8.310 nan 0.000 0.532 94 I N 2.489 123.037 120.570 -0.035 0.000 2.308 94 I HA 0.291 4.461 4.170 0.000 0.000 0.293 94 I C 1.417 177.523 176.117 -0.018 0.000 1.078 94 I CA 0.061 61.348 61.300 -0.022 0.000 1.292 94 I CB -0.354 37.638 38.000 -0.015 0.000 1.423 94 I HN 0.985 nan 8.210 nan 0.000 0.493 95 G N 3.975 112.765 108.800 -0.016 0.000 2.771 95 G HA2 -0.052 3.908 3.960 0.000 0.000 0.242 95 G HA3 -0.052 3.908 3.960 0.000 0.000 0.242 95 G C 0.906 175.802 174.900 -0.005 0.000 1.233 95 G CA -0.269 44.824 45.100 -0.012 0.000 0.858 95 G HN 0.633 nan 8.290 nan 0.000 0.591 96 T N -0.425 114.128 114.554 -0.002 0.000 3.219 96 T HA -0.000 4.350 4.350 0.000 0.000 0.264 96 T C 0.871 175.576 174.700 0.008 0.000 1.178 96 T CA 0.828 62.932 62.100 0.006 0.000 1.057 96 T CB -0.400 68.472 68.868 0.006 0.000 0.919 96 T HN 0.459 nan 8.240 nan 0.000 0.545 97 R N 0.577 121.077 120.500 0.000 0.000 2.797 97 R HA 0.268 4.608 4.340 0.000 0.000 0.230 97 R C -0.911 175.380 176.300 -0.014 0.000 1.591 97 R CA -0.226 55.871 56.100 -0.005 0.000 1.501 97 R CB 0.426 30.723 30.300 -0.004 0.000 1.524 97 R HN 0.006 nan 8.270 nan 0.000 0.711 98 D N 0.010 120.399 120.400 -0.019 0.000 2.783 98 D HA 0.207 4.847 4.640 0.000 0.000 0.306 98 D C 0.443 176.723 176.300 -0.033 0.000 1.633 98 D CA 0.068 54.054 54.000 -0.023 0.000 0.796 98 D CB 0.638 41.429 40.800 -0.015 0.000 1.230 98 D HN 0.183 nan 8.370 nan 0.000 0.441 99 I N 0.315 120.853 120.570 -0.054 0.000 3.968 99 I HA 0.279 4.449 4.170 0.000 0.000 0.328 99 I C 2.013 178.064 176.117 -0.110 0.000 1.290 99 I CA 0.440 61.690 61.300 -0.082 0.000 1.163 99 I CB -0.066 37.868 38.000 -0.110 0.000 1.024 99 I HN 0.122 nan 8.210 nan 0.000 0.413 100 A N 1.756 124.519 122.820 -0.095 0.000 1.874 100 A HA -0.170 4.150 4.320 0.000 0.000 0.214 100 A C 1.891 179.440 177.584 -0.058 0.000 1.189 100 A CA 1.509 53.492 52.037 -0.090 0.000 0.615 100 A CB -0.510 18.445 19.000 -0.074 0.000 0.830 100 A HN 0.459 nan 8.150 nan 0.000 0.443 101 D N 1.361 121.737 120.400 -0.041 0.000 3.048 101 D HA -0.327 4.313 4.640 0.000 0.000 0.192 101 D C 1.660 177.945 176.300 -0.025 0.000 1.125 101 D CA 2.651 56.635 54.000 -0.027 0.000 0.878 101 D CB -1.155 39.633 40.800 -0.019 0.000 0.924 101 D HN 0.502 nan 8.370 nan 0.000 0.496 102 A N 0.648 123.452 122.820 -0.028 0.000 1.824 102 A HA 0.066 4.386 4.320 0.000 0.000 0.215 102 A C 2.048 179.614 177.584 -0.029 0.000 1.244 102 A CA 2.006 54.029 52.037 -0.023 0.000 0.604 102 A CB -1.008 17.980 19.000 -0.021 0.000 0.900 102 A HN 0.675 nan 8.150 nan 0.000 0.455 103 V N -1.223 118.666 119.914 -0.041 0.000 2.506 103 V HA 0.137 4.257 4.120 0.000 0.000 0.313 103 V C 0.955 177.020 176.094 -0.048 0.000 1.716 103 V CA 1.464 63.737 62.300 -0.045 0.000 1.690 103 V CB -1.590 30.197 31.823 -0.060 0.000 1.389 103 V HN 0.464 nan 8.190 nan 0.000 0.483 104 T N 0.758 115.290 114.554 -0.036 0.000 3.086 104 T HA 0.512 4.862 4.350 0.000 0.000 0.250 104 T C 1.204 175.890 174.700 -0.024 0.000 1.074 104 T CA 0.870 62.950 62.100 -0.033 0.000 0.988 104 T CB 0.098 68.950 68.868 -0.026 0.000 0.988 104 T HN 0.880 nan 8.240 nan 0.000 0.530 105 A N -0.716 122.092 122.820 -0.021 0.000 2.661 105 A HA 0.819 5.139 4.320 0.000 0.000 0.278 105 A C 1.430 179.006 177.584 -0.012 0.000 1.090 105 A CA 0.468 52.496 52.037 -0.014 0.000 0.969 105 A CB -0.191 18.803 19.000 -0.011 0.000 1.240 105 A HN 0.424 nan 8.150 nan 0.000 0.578 106 A N 0.559 123.369 122.820 -0.016 0.000 2.618 106 A HA 0.514 4.834 4.320 0.000 0.000 0.199 106 A C 1.809 179.389 177.584 -0.007 0.000 1.666 106 A CA 1.130 53.161 52.037 -0.011 0.000 0.621 106 A CB -1.406 17.585 19.000 -0.014 0.000 1.172 106 A HN 0.904 nan 8.150 nan 0.000 0.489 107 G N -1.221 107.575 108.800 -0.007 0.000 2.572 107 G HA2 0.337 4.297 3.960 0.000 0.000 0.144 107 G HA3 0.337 4.297 3.960 0.000 0.000 0.144 107 G C 0.113 175.012 174.900 -0.001 0.000 1.747 107 G CA 0.696 45.796 45.100 0.000 0.000 1.007 107 G HN 0.682 nan 8.290 nan 0.000 0.452 108 V N 0.513 120.427 119.914 0.001 0.000 2.539 108 V HA 0.287 4.407 4.120 0.000 0.000 0.292 108 V C -0.102 175.989 176.094 -0.005 0.000 1.045 108 V CA -0.558 61.742 62.300 0.000 0.000 0.945 108 V CB 1.539 33.365 31.823 0.005 0.000 0.993 108 V HN 0.597 nan 8.190 nan 0.000 0.464 109 E N 2.413 122.610 120.200 -0.005 0.000 2.316 109 E HA 0.455 4.805 4.350 0.000 0.000 0.275 109 E C -0.201 176.396 176.600 -0.005 0.000 1.029 109 E CA -0.160 56.234 56.400 -0.009 0.000 0.871 109 E CB 1.499 31.194 29.700 -0.008 0.000 1.022 109 E HN 0.635 nan 8.360 nan 0.000 0.418 110 V N -0.768 119.142 119.914 -0.007 0.000 3.109 110 V HA 0.955 5.075 4.120 0.000 0.000 0.311 110 V C -1.147 174.946 176.094 -0.001 0.000 1.389 110 V CA -0.735 61.566 62.300 0.002 0.000 1.034 110 V CB 1.742 33.574 31.823 0.015 0.000 1.105 110 V HN 0.622 nan 8.190 nan 0.000 0.477 111 A N 0.926 123.752 122.820 0.010 0.000 1.922 111 A HA 0.667 4.987 4.320 0.000 0.000 0.272 111 A C -0.857 176.741 177.584 0.022 0.000 1.356 111 A CA -0.599 51.443 52.037 0.009 0.000 1.041 111 A CB 0.069 19.070 19.000 0.002 0.000 1.197 111 A HN 0.741 nan 8.150 nan 0.000 0.533 112 K N 0.178 120.604 120.400 0.043 0.000 2.532 112 K HA 0.630 4.950 4.320 0.000 0.000 0.265 112 K C -0.280 176.371 176.600 0.085 0.000 0.948 112 K CA -0.239 56.079 56.287 0.052 0.000 0.842 112 K CB 2.050 34.579 32.500 0.049 0.000 1.392 112 K HN 0.875 nan 8.250 nan 0.000 0.436 113 S N -0.090 115.650 115.700 0.067 0.000 2.891 113 S HA 0.212 4.682 4.470 0.000 0.000 0.186 113 S C -0.376 174.266 174.600 0.071 0.000 1.401 113 S CA -0.634 57.616 58.200 0.084 0.000 1.035 113 S CB -0.334 62.895 63.200 0.048 0.000 1.293 113 S HN 0.451 nan 8.310 nan 0.000 0.493 114 E N 2.533 122.785 120.200 0.086 0.000 2.323 114 E HA 0.102 4.452 4.350 0.000 0.000 0.313 114 E C 0.599 177.189 176.600 -0.016 0.000 1.236 114 E CA -0.394 55.995 56.400 -0.017 0.000 1.333 114 E CB -0.110 29.506 29.700 -0.140 0.000 1.138 114 E HN 0.734 nan 8.360 nan 0.000 0.492 115 V N -0.001 119.926 119.914 0.021 0.000 2.694 115 V HA -0.026 4.094 4.120 0.000 0.000 0.306 115 V C 1.078 177.171 176.094 -0.001 0.000 1.054 115 V CA 0.178 62.498 62.300 0.033 0.000 1.161 115 V CB 1.394 33.231 31.823 0.024 0.000 0.916 115 V HN 0.562 nan 8.190 nan 0.000 0.490 116 R N 2.947 123.459 120.500 0.020 0.000 2.310 116 R HA 0.437 4.777 4.340 0.000 0.000 0.199 116 R C 0.363 176.675 176.300 0.021 0.000 0.891 116 R CA -0.189 55.914 56.100 0.006 0.000 1.060 116 R CB 0.274 30.580 30.300 0.010 0.000 1.188 116 R HN 0.742 nan 8.270 nan 0.000 0.607 117 L N 4.084 125.324 121.223 0.029 0.000 2.321 117 L HA 0.426 4.766 4.340 0.000 0.000 0.272 117 L C -1.851 175.023 176.870 0.007 0.000 1.050 117 L CA -1.826 53.026 54.840 0.019 0.000 0.893 117 L CB 1.870 43.940 42.059 0.018 0.000 1.272 117 L HN 0.073 nan 8.230 nan 0.000 0.435 118 P HA 0.016 nan 4.420 nan 0.000 0.277 118 P C -0.424 176.872 177.300 -0.005 0.000 1.617 118 P CA 0.242 63.341 63.100 -0.002 0.000 0.829 118 P CB -0.096 31.603 31.700 -0.002 0.000 1.774 119 N N 0.029 118.724 118.700 -0.009 0.000 2.741 119 N HA 0.400 5.140 4.740 0.000 0.000 0.310 119 N C 1.198 176.695 175.510 -0.021 0.000 1.295 119 N CA -0.517 52.525 53.050 -0.014 0.000 0.893 119 N CB 0.431 38.908 38.487 -0.016 0.000 1.247 119 N HN -0.106 nan 8.380 nan 0.000 0.596 120 G N -0.316 108.469 108.800 -0.025 0.000 3.234 120 G HA2 0.162 4.122 3.960 0.000 0.000 0.221 120 G HA3 0.162 4.122 3.960 0.000 0.000 0.221 120 G C -0.245 174.631 174.900 -0.041 0.000 1.229 120 G CA 0.361 45.442 45.100 -0.032 0.000 0.909 120 G HN 1.098 nan 8.290 nan 0.000 0.510 121 V N -2.190 117.699 119.914 -0.041 0.000 5.008 121 V HA -0.247 3.873 4.120 0.000 0.000 0.396 121 V C 0.312 176.363 176.094 -0.071 0.000 0.688 121 V CA -0.909 61.356 62.300 -0.057 0.000 1.527 121 V CB -2.020 29.773 31.823 -0.050 0.000 1.817 121 V HN 0.166 nan 8.190 nan 0.000 0.473 122 L N 4.845 126.013 121.223 -0.091 0.000 2.628 122 L HA 0.113 4.453 4.340 0.000 0.000 0.292 122 L C 1.490 178.313 176.870 -0.079 0.000 1.250 122 L CA 1.293 56.080 54.840 -0.087 0.000 0.892 122 L CB -0.128 41.860 42.059 -0.117 0.000 1.138 122 L HN 0.753 nan 8.230 nan 0.000 0.502 123 R N 2.534 123.014 120.500 -0.033 0.000 2.471 123 R HA 0.380 4.720 4.340 0.000 0.000 0.292 123 R C -0.085 176.228 176.300 0.022 0.000 1.192 123 R CA -0.115 55.982 56.100 -0.004 0.000 1.257 123 R CB 0.416 30.723 30.300 0.011 0.000 1.130 123 R HN 0.875 nan 8.270 nan 0.000 0.558 124 T N -3.840 110.738 114.554 0.039 0.000 2.570 124 T HA 0.117 4.467 4.350 0.000 0.000 0.239 124 T C 1.427 176.186 174.700 0.099 0.000 0.829 124 T CA 0.062 62.207 62.100 0.073 0.000 1.264 124 T CB 0.494 69.418 68.868 0.094 0.000 1.546 124 T HN 0.146 nan 8.240 nan 0.000 0.465 125 T N 0.176 114.799 114.554 0.115 0.000 2.527 125 T HA -0.018 4.332 4.350 0.000 0.000 0.258 125 T C 1.556 176.311 174.700 0.091 0.000 1.175 125 T CA 4.102 66.252 62.100 0.084 0.000 1.168 125 T CB -1.382 67.514 68.868 0.048 0.000 0.860 125 T HN 1.636 nan 8.240 nan 0.000 0.429 126 G N 0.867 109.761 108.800 0.156 0.000 4.278 126 G HA2 -0.030 3.930 3.960 0.000 0.000 0.160 126 G HA3 -0.030 3.930 3.960 0.000 0.000 0.160 126 G C -0.253 174.767 174.900 0.200 0.000 2.002 126 G CA 0.244 45.432 45.100 0.146 0.000 1.013 126 G HN 0.913 nan 8.290 nan 0.000 0.315 127 E N 1.425 121.665 120.200 0.067 0.000 2.351 127 E HA 0.499 4.849 4.350 0.000 0.000 0.266 127 E C -0.640 175.900 176.600 -0.100 0.000 1.031 127 E CA 0.163 56.570 56.400 0.012 0.000 0.911 127 E CB 0.469 30.145 29.700 -0.040 0.000 0.986 127 E HN 0.614 nan 8.360 nan 0.000 0.446 128 H N 1.505 120.579 119.070 0.006 0.000 2.961 128 H HA 0.295 4.851 4.556 0.000 0.000 0.371 128 H C -1.157 174.179 175.328 0.014 0.000 1.190 128 H CA -0.839 55.215 56.048 0.010 0.000 1.138 128 H CB 1.987 31.756 29.762 0.013 0.000 1.816 128 H HN 0.563 nan 8.280 nan 0.000 0.551 129 E N 2.366 122.642 120.200 0.128 0.000 2.675 129 E HA 0.210 4.560 4.350 0.000 0.000 0.236 129 E C 0.142 176.793 176.600 0.086 0.000 1.059 129 E CA -0.236 56.213 56.400 0.082 0.000 0.775 129 E CB 1.450 31.170 29.700 0.034 0.000 1.356 129 E HN 0.405 nan 8.360 nan 0.000 0.403 130 V N -0.158 119.820 119.914 0.107 0.000 2.523 130 V HA 0.195 4.315 4.120 0.000 0.000 0.226 130 V C 1.235 177.404 176.094 0.125 0.000 1.107 130 V CA 1.457 63.817 62.300 0.100 0.000 1.121 130 V CB -0.168 31.719 31.823 0.106 0.000 0.753 130 V HN 0.587 nan 8.190 nan 0.000 0.497 131 S N -1.654 114.169 115.700 0.205 0.000 5.361 131 S HA 0.185 4.655 4.470 0.000 0.000 0.140 131 S C 0.187 175.008 174.600 0.368 0.000 1.100 131 S CA 0.383 58.779 58.200 0.328 0.000 1.373 131 S CB -0.130 63.379 63.200 0.515 0.000 1.803 131 S HN 1.612 nan 8.310 nan 0.000 0.495 132 F N 1.869 121.889 119.950 0.115 0.000 2.176 132 F HA -0.064 4.463 4.527 0.000 0.000 0.326 132 F C -0.516 175.297 175.800 0.021 0.000 1.164 132 F CA 0.553 58.587 58.000 0.055 0.000 0.945 132 F CB 0.009 39.032 39.000 0.037 0.000 4.064 132 F HN 0.629 nan 8.300 nan 0.000 0.208 133 Q N 3.950 122.878 119.800 -1.453 0.000 2.402 133 Q HA 0.474 4.814 4.340 0.000 0.000 0.238 133 Q C 0.332 175.890 176.000 -0.737 0.000 1.126 133 Q CA 0.326 55.553 55.803 -0.960 0.000 0.904 133 Q CB 0.557 28.816 28.738 -0.797 0.000 1.357 133 Q HN 0.934 nan 8.270 nan 0.000 0.491 134 V N 0.573 120.310 119.914 -0.294 0.000 3.125 134 V HA 0.408 4.528 4.120 0.000 0.000 0.249 134 V C 0.462 176.411 176.094 -0.243 0.000 1.113 134 V CA 0.582 62.808 62.300 -0.123 0.000 1.106 134 V CB -0.477 31.369 31.823 0.039 0.000 0.768 134 V HN 0.801 nan 8.190 nan 0.000 0.468 135 H N -0.863 118.097 119.070 -0.184 0.000 2.849 135 H HA 0.350 4.906 4.556 -0.000 0.000 0.271 135 H C 0.398 175.603 175.328 -0.206 0.000 1.461 135 H CA -0.010 55.942 56.048 -0.160 0.000 1.146 135 H CB 1.150 30.845 29.762 -0.112 0.000 1.834 135 H HN 0.013 nan 8.280 nan 0.000 0.555 136 S N -0.213 115.521 115.700 0.056 0.000 2.786 136 S HA -0.000 4.470 4.470 0.000 0.000 0.223 136 S C 0.878 175.412 174.600 -0.110 0.000 0.956 136 S CA 1.286 59.453 58.200 -0.055 0.000 0.961 136 S CB 0.171 63.353 63.200 -0.029 0.000 0.784 136 S HN 0.604 nan 8.310 nan 0.000 0.519 137 E N 0.868 120.972 120.200 -0.161 0.000 3.575 137 E HA 0.120 4.470 4.350 0.000 0.000 0.263 137 E C 0.500 176.881 176.600 -0.364 0.000 1.230 137 E CA 0.542 56.829 56.400 -0.187 0.000 1.875 137 E CB -0.257 29.385 29.700 -0.095 0.000 1.961 137 E HN 0.296 nan 8.360 nan 0.000 0.904 138 V N -0.422 119.339 119.914 -0.255 0.000 3.697 138 V HA 0.516 4.636 4.120 0.000 0.000 0.285 138 V C 0.380 176.160 176.094 -0.523 0.000 1.041 138 V CA -0.217 61.972 62.300 -0.185 0.000 1.045 138 V CB 0.073 31.903 31.823 0.012 0.000 1.227 138 V HN 0.228 nan 8.190 nan 0.000 0.448 139 F N -1.096 118.888 119.950 0.057 0.000 3.342 139 F HA 0.970 5.497 4.527 0.000 0.000 0.323 139 F C 0.281 176.129 175.800 0.080 0.000 1.398 139 F CA -0.174 57.864 58.000 0.063 0.000 1.025 139 F CB 0.716 39.748 39.000 0.052 0.000 1.638 139 F HN 0.976 nan 8.300 nan 0.000 0.473 140 A N 0.178 123.197 122.820 0.331 0.000 2.567 140 A HA 0.661 4.981 4.320 0.000 0.000 0.291 140 A C -2.077 175.599 177.584 0.155 0.000 1.048 140 A CA -0.975 51.181 52.037 0.199 0.000 0.661 140 A CB 1.658 20.766 19.000 0.181 0.000 1.288 140 A HN 0.704 nan 8.150 nan 0.000 0.424 141 K N -0.003 120.457 120.400 0.099 0.000 2.565 141 K HA 0.750 5.070 4.320 0.000 0.000 0.249 141 K C -0.668 175.958 176.600 0.043 0.000 0.958 141 K CA -0.523 55.804 56.287 0.067 0.000 0.806 141 K CB 1.849 34.377 32.500 0.046 0.000 1.194 141 K HN 1.718 nan 8.250 nan 0.000 0.434 142 V N -0.643 119.293 119.914 0.035 0.000 3.076 142 V HA 0.719 4.839 4.120 0.000 0.000 0.311 142 V C -0.606 175.497 176.094 0.016 0.000 1.346 142 V CA -0.938 61.373 62.300 0.017 0.000 1.056 142 V CB 1.073 32.899 31.823 0.004 0.000 1.093 142 V HN 0.874 nan 8.190 nan 0.000 0.468 143 I N -1.449 119.125 120.570 0.007 0.000 3.595 143 I HA 0.967 5.137 4.170 0.000 0.000 0.289 143 I C -0.708 175.415 176.117 0.010 0.000 1.145 143 I CA -1.377 59.928 61.300 0.009 0.000 1.071 143 I CB 1.865 39.864 38.000 -0.002 0.000 1.364 143 I HN 0.454 nan 8.210 nan 0.000 0.486 144 V N 2.043 121.966 119.914 0.016 0.000 2.532 144 V HA 0.433 4.553 4.120 0.000 0.000 0.294 144 V C -1.183 174.921 176.094 0.015 0.000 1.036 144 V CA -0.377 61.932 62.300 0.016 0.000 0.876 144 V CB 1.199 33.040 31.823 0.030 0.000 1.012 144 V HN 0.859 nan 8.190 nan 0.000 0.432 145 N N 4.110 122.815 118.700 0.008 0.000 2.419 145 N HA 0.547 5.287 4.740 0.000 0.000 0.277 145 N C -0.123 175.392 175.510 0.009 0.000 1.006 145 N CA -0.411 52.643 53.050 0.007 0.000 0.923 145 N CB 1.889 40.377 38.487 0.002 0.000 1.140 145 N HN 0.580 nan 8.380 nan 0.000 0.488 146 V N 1.400 121.322 119.914 0.013 0.000 3.697 146 V HA 0.495 4.615 4.120 0.000 0.000 0.285 146 V C 0.031 176.131 176.094 0.011 0.000 1.041 146 V CA -0.470 61.839 62.300 0.015 0.000 1.045 146 V CB 0.366 32.201 31.823 0.020 0.000 1.227 146 V HN 0.335 nan 8.190 nan 0.000 0.448 147 V N 0.705 120.626 119.914 0.012 0.000 2.531 147 V HA 0.711 4.831 4.120 0.000 0.000 0.301 147 V C 0.323 176.423 176.094 0.010 0.000 1.034 147 V CA 0.016 62.321 62.300 0.009 0.000 0.865 147 V CB 1.297 33.125 31.823 0.008 0.000 0.995 147 V HN 1.287 nan 8.190 nan 0.000 0.424 148 A N 4.894 127.718 122.820 0.007 0.000 2.880 148 A HA 0.779 5.099 4.320 0.000 0.000 0.328 148 A C 0.006 177.593 177.584 0.005 0.000 1.440 148 A CA -0.210 51.831 52.037 0.006 0.000 1.068 148 A CB -0.269 18.734 19.000 0.005 0.000 1.163 148 A HN 1.014 nan 8.150 nan 0.000 0.510 149 E N 0.000 120.203 120.200 0.005 0.000 2.725 149 E HA 0.000 4.350 4.350 0.000 0.000 0.291 149 E CA 0.000 56.402 56.400 0.004 0.000 0.976 149 E CB 0.000 29.702 29.700 0.004 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440