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 3og0_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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 Q N 1.340 121.137 119.800 -0.005 0.000 2.089 2 Q HA 0.203 4.543 4.340 -0.000 0.000 0.195 2 Q C 0.474 176.453 176.000 -0.035 0.000 0.963 2 Q CA 1.453 57.247 55.803 -0.015 0.000 0.834 2 Q CB -0.233 28.498 28.738 -0.011 0.000 0.906 2 Q HN 1.300 nan 8.270 nan 0.000 0.452 3 V N -0.093 119.799 119.914 -0.037 0.000 3.932 3 V HA -0.246 3.874 4.120 -0.000 0.000 0.535 3 V C -0.013 176.018 176.094 -0.105 0.000 0.690 3 V CA 0.085 62.347 62.300 -0.063 0.000 2.073 3 V CB -1.474 30.317 31.823 -0.054 0.000 2.455 3 V HN 0.158 nan 8.190 nan 0.000 0.518 4 I N 5.157 125.632 120.570 -0.158 0.000 2.677 4 I HA 0.575 4.745 4.170 -0.000 0.000 0.305 4 I C 0.816 176.779 176.117 -0.255 0.000 0.988 4 I CA -0.868 60.293 61.300 -0.232 0.000 1.260 4 I CB 1.356 39.141 38.000 -0.359 0.000 1.410 4 I HN 0.634 nan 8.210 nan 0.000 0.523 5 L N 3.261 124.340 121.223 -0.240 0.000 2.469 5 L HA 0.254 4.594 4.340 -0.000 0.000 0.253 5 L C 0.211 176.957 176.870 -0.206 0.000 1.143 5 L CA -0.432 54.291 54.840 -0.195 0.000 0.804 5 L CB 0.490 42.461 42.059 -0.146 0.000 1.214 5 L HN 0.469 nan 8.230 nan 0.000 0.476 6 L N -0.937 120.204 121.223 -0.138 0.000 3.217 6 L HA 0.322 4.662 4.340 -0.000 0.000 0.288 6 L C -0.213 176.620 176.870 -0.062 0.000 1.202 6 L CA 0.480 55.266 54.840 -0.089 0.000 1.027 6 L CB 0.102 42.123 42.059 -0.063 0.000 1.427 6 L HN 0.498 nan 8.230 nan 0.000 0.600 7 D N -1.330 119.027 120.400 -0.072 0.000 2.961 7 D HA 0.294 4.934 4.640 -0.000 0.000 0.257 7 D C 0.843 177.114 176.300 -0.048 0.000 1.211 7 D CA -0.106 53.864 54.000 -0.050 0.000 1.066 7 D CB 0.937 41.709 40.800 -0.046 0.000 1.291 7 D HN -0.135 nan 8.370 nan 0.000 0.629 8 K N -0.518 119.863 120.400 -0.031 0.000 2.313 8 K HA 0.423 4.743 4.320 -0.000 0.000 0.197 8 K C 0.272 176.857 176.600 -0.024 0.000 1.061 8 K CA -0.052 56.220 56.287 -0.025 0.000 0.980 8 K CB 0.019 32.513 32.500 -0.011 0.000 0.888 8 K HN 0.161 nan 8.250 nan 0.000 0.502 9 V N 0.206 120.112 119.914 -0.015 0.000 3.713 9 V HA -0.239 3.881 4.120 -0.000 0.000 0.529 9 V C 1.338 177.448 176.094 0.027 0.000 0.682 9 V CA 0.056 62.355 62.300 -0.003 0.000 2.089 9 V CB -1.438 30.348 31.823 -0.062 0.000 2.494 9 V HN 0.674 nan 8.190 nan 0.000 0.516 10 A N 2.769 125.629 122.820 0.067 0.000 3.154 10 A HA -0.001 4.319 4.320 -0.000 0.000 0.157 10 A C 1.034 178.649 177.584 0.051 0.000 0.966 10 A CA 1.484 53.568 52.037 0.077 0.000 1.076 10 A CB -0.371 18.705 19.000 0.126 0.000 0.868 10 A HN 1.034 nan 8.150 nan 0.000 0.549 11 N N 0.327 119.064 118.700 0.061 0.000 2.410 11 N HA 0.294 5.034 4.740 -0.000 0.000 0.231 11 N C -1.123 174.408 175.510 0.034 0.000 1.172 11 N CA 0.370 53.445 53.050 0.041 0.000 0.849 11 N CB -0.319 38.192 38.487 0.039 0.000 1.116 11 N HN 0.485 nan 8.380 nan 0.000 0.485 12 L N -4.342 116.896 121.223 0.025 0.000 2.643 12 L HA 0.653 4.993 4.340 -0.000 0.000 0.257 12 L C -0.215 176.645 176.870 -0.016 0.000 0.922 12 L CA -0.983 53.862 54.840 0.008 0.000 0.909 12 L CB 0.956 43.026 42.059 0.019 0.000 1.424 12 L HN 0.031 nan 8.230 nan 0.000 0.422 13 G N 1.062 109.848 108.800 -0.023 0.000 2.777 13 G HA2 0.242 4.202 3.960 -0.000 0.000 0.686 13 G HA3 0.242 4.202 3.960 -0.000 0.000 0.686 13 G C -0.488 174.392 174.900 -0.032 0.000 1.177 13 G CA -0.312 44.766 45.100 -0.038 0.000 0.775 13 G HN 1.070 nan 8.290 nan 0.000 0.613 14 S N 2.743 118.422 115.700 -0.035 0.000 2.539 14 S HA 0.539 5.009 4.470 -0.000 0.000 0.235 14 S C 0.432 175.011 174.600 -0.035 0.000 1.326 14 S CA -0.596 57.587 58.200 -0.028 0.000 1.183 14 S CB 0.619 63.808 63.200 -0.019 0.000 1.073 14 S HN 1.566 nan 8.310 nan 0.000 0.480 15 L N 1.850 123.050 121.223 -0.039 0.000 3.721 15 L HA -0.194 4.146 4.340 -0.000 0.000 0.625 15 L C 0.920 177.758 176.870 -0.053 0.000 1.186 15 L CA 1.254 56.070 54.840 -0.040 0.000 0.961 15 L CB -2.492 39.553 42.059 -0.025 0.000 1.418 15 L HN 1.131 nan 8.230 nan 0.000 0.838 16 G N 0.240 108.990 108.800 -0.084 0.000 2.452 16 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.275 16 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.275 16 G C -0.061 174.771 174.900 -0.113 0.000 1.131 16 G CA 0.152 45.178 45.100 -0.123 0.000 1.031 16 G HN 0.576 nan 8.290 nan 0.000 0.511 17 D N -0.696 119.639 120.400 -0.110 0.000 2.414 17 D HA 0.509 5.149 4.640 -0.000 0.000 0.241 17 D C 0.292 176.531 176.300 -0.102 0.000 1.008 17 D CA -0.499 53.450 54.000 -0.086 0.000 1.001 17 D CB 0.973 41.738 40.800 -0.059 0.000 1.277 17 D HN 0.194 nan 8.370 nan 0.000 0.538 18 Q N 1.563 121.319 119.800 -0.074 0.000 2.706 18 Q HA 0.361 4.701 4.340 -0.000 0.000 0.250 18 Q C -0.812 175.160 176.000 -0.047 0.000 1.120 18 Q CA -0.534 55.228 55.803 -0.068 0.000 0.972 18 Q CB 0.477 29.184 28.738 -0.052 0.000 1.173 18 Q HN 0.396 nan 8.270 nan 0.000 0.522 19 V N 0.105 119.989 119.914 -0.051 0.000 2.785 19 V HA 0.390 4.510 4.120 -0.000 0.000 0.300 19 V C 0.002 176.080 176.094 -0.026 0.000 1.062 19 V CA -0.847 61.432 62.300 -0.034 0.000 1.029 19 V CB 1.550 33.353 31.823 -0.034 0.000 1.024 19 V HN 0.633 nan 8.190 nan 0.000 0.477 20 N N 2.067 120.761 118.700 -0.010 0.000 2.437 20 N HA 0.401 5.141 4.740 -0.000 0.000 0.243 20 N C -0.989 174.530 175.510 0.015 0.000 1.041 20 N CA -0.250 52.800 53.050 0.001 0.000 0.940 20 N CB 1.480 39.970 38.487 0.005 0.000 1.133 20 N HN 0.689 nan 8.380 nan 0.000 0.506 21 V N 3.424 123.349 119.914 0.019 0.000 3.019 21 V HA 0.412 4.532 4.120 -0.000 0.000 0.317 21 V C -0.513 175.616 176.094 0.060 0.000 1.094 21 V CA -0.841 61.491 62.300 0.053 0.000 1.000 21 V CB 1.952 33.808 31.823 0.055 0.000 1.060 21 V HN 0.616 nan 8.190 nan 0.000 0.443 22 K N 3.051 123.503 120.400 0.086 0.000 2.154 22 K HA 0.597 4.917 4.320 -0.000 0.000 0.264 22 K C 0.702 177.352 176.600 0.083 0.000 1.008 22 K CA 0.177 56.506 56.287 0.069 0.000 0.937 22 K CB 1.094 33.628 32.500 0.057 0.000 1.002 22 K HN 0.675 nan 8.250 nan 0.000 0.469 23 A N 2.246 125.101 122.820 0.059 0.000 2.272 23 A HA -0.066 4.254 4.320 -0.000 0.000 0.213 23 A C 1.608 179.239 177.584 0.077 0.000 1.183 23 A CA 1.505 53.577 52.037 0.058 0.000 0.719 23 A CB -0.994 18.030 19.000 0.040 0.000 0.771 23 A HN 0.963 nan 8.150 nan 0.000 0.484 24 G N -1.575 107.281 108.800 0.094 0.000 2.610 24 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.215 24 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.215 24 G C 1.320 176.329 174.900 0.182 0.000 1.243 24 G CA 0.688 45.848 45.100 0.099 0.000 0.847 24 G HN 0.293 nan 8.290 nan 0.000 0.560 25 Y N 2.056 122.387 120.300 0.052 0.000 2.064 25 Y HA -0.207 4.343 4.550 -0.000 0.000 0.262 25 Y C 2.053 178.040 175.900 0.146 0.000 1.243 25 Y CA 0.554 58.710 58.100 0.094 0.000 1.096 25 Y CB -0.957 37.547 38.460 0.073 0.000 0.915 25 Y HN 0.277 nan 8.280 nan 0.000 0.505 26 A N -0.836 122.140 122.820 0.261 0.000 2.316 26 A HA 0.548 4.868 4.320 -0.000 0.000 0.284 26 A C 0.992 178.642 177.584 0.110 0.000 1.115 26 A CA 0.276 52.386 52.037 0.122 0.000 0.812 26 A CB 0.493 19.516 19.000 0.038 0.000 1.064 26 A HN 0.471 nan 8.150 nan 0.000 0.489 27 R N -0.298 120.247 120.500 0.075 0.000 3.892 27 R HA -0.159 4.181 4.340 -0.000 0.000 0.441 27 R C 0.193 176.542 176.300 0.081 0.000 1.052 27 R CA 2.163 58.300 56.100 0.061 0.000 1.190 27 R CB -2.286 28.045 30.300 0.051 0.000 1.808 27 R HN 0.983 nan 8.270 nan 0.000 0.538 28 N N -3.279 115.499 118.700 0.129 0.000 1.952 28 N HA 0.181 4.921 4.740 -0.000 0.000 0.231 28 N C 0.264 175.925 175.510 0.252 0.000 1.378 28 N CA 0.539 53.679 53.050 0.150 0.000 0.828 28 N CB 0.400 38.966 38.487 0.132 0.000 1.097 28 N HN 0.089 nan 8.380 nan 0.000 0.476 29 F N 0.466 120.472 119.950 0.093 0.000 1.793 29 F HA 0.362 4.889 4.527 -0.000 0.000 0.236 29 F C 0.821 176.661 175.800 0.067 0.000 1.208 29 F CA -0.119 57.945 58.000 0.107 0.000 1.311 29 F CB -0.248 38.875 39.000 0.205 0.000 1.820 29 F HN -0.252 nan 8.300 nan 0.000 0.373 30 L N 0.502 121.768 121.223 0.071 0.000 2.270 30 L HA -0.211 4.129 4.340 -0.000 0.000 0.217 30 L C 1.788 178.556 176.870 -0.171 0.000 1.107 30 L CA 1.254 56.001 54.840 -0.156 0.000 0.772 30 L CB -0.730 41.255 42.059 -0.124 0.000 0.902 30 L HN 0.223 nan 8.230 nan 0.000 0.439 31 V N -1.057 118.801 119.914 -0.093 0.000 2.599 31 V HA 0.009 4.129 4.120 -0.000 0.000 0.237 31 V C -0.368 175.676 176.094 -0.084 0.000 1.081 31 V CA 0.810 63.066 62.300 -0.073 0.000 1.107 31 V CB -0.986 30.823 31.823 -0.023 0.000 0.808 31 V HN 0.229 nan 8.190 nan 0.000 0.486 32 P HA -0.184 nan 4.420 nan 0.000 0.216 32 P C 1.229 178.466 177.300 -0.105 0.000 1.153 32 P CA 1.250 64.319 63.100 -0.052 0.000 0.858 32 P CB 0.028 31.724 31.700 -0.007 0.000 0.789 33 Q N -0.175 119.491 119.800 -0.222 0.000 2.247 33 Q HA 0.293 4.633 4.340 -0.000 0.000 0.234 33 Q C 0.456 176.296 176.000 -0.267 0.000 0.899 33 Q CA 0.003 55.623 55.803 -0.304 0.000 0.951 33 Q CB -1.527 26.820 28.738 -0.651 0.000 1.057 33 Q HN 0.132 nan 8.270 nan 0.000 0.444 34 G N 1.620 110.317 108.800 -0.172 0.000 2.332 34 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.277 34 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.277 34 G C 0.463 175.273 174.900 -0.150 0.000 0.884 34 G CA 0.628 45.654 45.100 -0.124 0.000 1.251 34 G HN 0.332 nan 8.290 nan 0.000 0.462 35 K N -0.658 119.625 120.400 -0.196 0.000 2.402 35 K HA 0.577 4.897 4.320 -0.000 0.000 0.203 35 K C 0.821 177.327 176.600 -0.156 0.000 1.077 35 K CA 0.840 57.014 56.287 -0.190 0.000 1.051 35 K CB 1.177 33.513 32.500 -0.273 0.000 0.907 35 K HN 1.245 nan 8.250 nan 0.000 0.554 36 A N 0.130 122.865 122.820 -0.141 0.000 2.490 36 A HA 0.484 4.804 4.320 -0.000 0.000 0.292 36 A C -1.822 175.697 177.584 -0.107 0.000 1.047 36 A CA -0.568 51.385 52.037 -0.139 0.000 0.632 36 A CB 1.028 19.935 19.000 -0.155 0.000 1.323 36 A HN -0.109 nan 8.150 nan 0.000 0.448 37 V N 0.737 120.579 119.914 -0.120 0.000 2.735 37 V HA 0.777 4.897 4.120 -0.000 0.000 0.310 37 V C -2.772 173.288 176.094 -0.057 0.000 1.061 37 V CA -2.408 59.851 62.300 -0.067 0.000 0.913 37 V CB 2.254 34.048 31.823 -0.048 0.000 1.005 37 V HN 0.729 nan 8.190 nan 0.000 0.428 38 P HA 0.164 nan 4.420 nan 0.000 0.264 38 P C -0.396 176.908 177.300 0.005 0.000 1.193 38 P CA 0.123 63.221 63.100 -0.004 0.000 0.763 38 P CB 0.640 32.348 31.700 0.013 0.000 0.810 39 A N 3.072 125.891 122.820 -0.002 0.000 3.065 39 A HA 0.076 4.396 4.320 -0.000 0.000 0.262 39 A C 1.373 178.978 177.584 0.034 0.000 1.901 39 A CA 0.334 52.377 52.037 0.010 0.000 1.475 39 A CB -1.406 17.593 19.000 -0.002 0.000 0.984 39 A HN 0.593 nan 8.150 nan 0.000 0.618 40 T N -2.255 112.331 114.554 0.054 0.000 3.160 40 T HA 0.069 4.419 4.350 -0.000 0.000 0.257 40 T C 1.116 175.852 174.700 0.060 0.000 1.147 40 T CA 0.654 62.785 62.100 0.053 0.000 1.064 40 T CB -0.438 68.464 68.868 0.057 0.000 0.949 40 T HN 0.737 nan 8.240 nan 0.000 0.526 41 K N 0.044 120.489 120.400 0.075 0.000 5.503 41 K HA -0.344 3.976 4.320 -0.000 0.000 0.447 41 K C 1.520 178.172 176.600 0.087 0.000 0.396 41 K CA 1.917 58.248 56.287 0.074 0.000 1.904 41 K CB -1.526 31.004 32.500 0.049 0.000 0.786 41 K HN 0.430 nan 8.250 nan 0.000 0.639 42 K N 1.065 121.509 120.400 0.073 0.000 2.074 42 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 42 K C 1.412 178.075 176.600 0.104 0.000 1.048 42 K CA 2.256 58.582 56.287 0.065 0.000 0.926 42 K CB -0.066 32.460 32.500 0.044 0.000 0.713 42 K HN 0.264 nan 8.250 nan 0.000 0.444 43 N N 1.316 120.116 118.700 0.167 0.000 2.220 43 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 43 N C 1.955 177.738 175.510 0.454 0.000 1.023 43 N CA 1.380 54.617 53.050 0.312 0.000 0.856 43 N CB -0.421 38.321 38.487 0.424 0.000 0.997 43 N HN 0.483 nan 8.380 nan 0.000 0.429 44 I N -0.164 120.598 120.570 0.320 0.000 2.657 44 I HA -0.177 3.993 4.170 -0.000 0.000 0.261 44 I C 2.044 178.285 176.117 0.206 0.000 1.212 44 I CA 1.507 62.966 61.300 0.266 0.000 1.453 44 I CB -0.052 38.026 38.000 0.130 0.000 1.092 44 I HN -0.063 nan 8.210 nan 0.000 0.452 45 E N 1.851 122.147 120.200 0.161 0.000 2.008 45 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 45 E C 1.592 178.254 176.600 0.104 0.000 0.986 45 E CA 1.359 57.827 56.400 0.113 0.000 0.807 45 E CB -0.500 29.256 29.700 0.094 0.000 0.766 45 E HN 0.561 nan 8.360 nan 0.000 0.450 46 F N -0.206 119.675 119.950 -0.114 0.000 2.708 46 F HA 0.070 4.597 4.527 -0.000 0.000 0.299 46 F C 0.038 175.532 175.800 -0.510 0.000 1.289 46 F CA 0.142 57.972 58.000 -0.285 0.000 1.444 46 F CB 0.038 38.819 39.000 -0.365 0.000 1.086 46 F HN 0.062 nan 8.300 nan 0.000 0.528 47 F N -1.570 118.329 119.950 -0.084 0.000 2.411 47 F HA 0.080 4.607 4.527 -0.000 0.000 0.286 47 F C 2.090 177.826 175.800 -0.106 0.000 0.858 47 F CA -0.095 57.825 58.000 -0.133 0.000 1.080 47 F CB -0.631 38.338 39.000 -0.052 0.000 0.961 47 F HN -0.193 nan 8.300 nan 0.000 0.742 48 E N 1.481 121.761 120.200 0.133 0.000 2.077 48 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 48 E C 2.210 178.816 176.600 0.010 0.000 0.989 48 E CA 1.280 57.715 56.400 0.060 0.000 0.800 48 E CB -0.188 29.546 29.700 0.056 0.000 0.746 48 E HN 0.263 nan 8.360 nan 0.000 0.452 49 A N 1.202 124.019 122.820 -0.004 0.000 1.892 49 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 49 A C 2.344 179.881 177.584 -0.079 0.000 1.188 49 A CA 2.142 54.157 52.037 -0.036 0.000 0.631 49 A CB -0.579 18.401 19.000 -0.032 0.000 0.822 49 A HN 0.185 nan 8.150 nan 0.000 0.447 50 R N -0.539 119.869 120.500 -0.153 0.000 2.092 50 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 50 R C 2.262 178.519 176.300 -0.072 0.000 1.119 50 R CA 1.329 57.328 56.100 -0.170 0.000 0.970 50 R CB -0.296 29.838 30.300 -0.276 0.000 0.864 50 R HN 0.537 nan 8.270 nan 0.000 0.440 51 R N -0.975 119.507 120.500 -0.030 0.000 2.303 51 R HA -0.090 4.250 4.340 -0.000 0.000 0.225 51 R C 1.112 177.403 176.300 -0.015 0.000 1.114 51 R CA 1.185 57.278 56.100 -0.012 0.000 1.007 51 R CB 0.040 30.343 30.300 0.004 0.000 0.861 51 R HN 0.221 nan 8.270 nan 0.000 0.471 52 A N -0.639 122.168 122.820 -0.021 0.000 2.551 52 A HA 0.090 4.410 4.320 -0.000 0.000 0.252 52 A C 1.375 178.947 177.584 -0.021 0.000 1.199 52 A CA -0.420 51.608 52.037 -0.016 0.000 0.972 52 A CB 0.468 19.463 19.000 -0.008 0.000 1.153 52 A HN 0.051 nan 8.150 nan 0.000 0.559 53 E N 0.687 120.864 120.200 -0.037 0.000 2.110 53 E HA -0.017 4.333 4.350 -0.000 0.000 0.220 53 E C 1.544 178.124 176.600 -0.032 0.000 0.893 53 E CA 1.221 57.598 56.400 -0.039 0.000 1.027 53 E CB -0.318 29.341 29.700 -0.068 0.000 1.017 53 E HN 0.468 nan 8.360 nan 0.000 0.522 54 L N 0.931 122.127 121.223 -0.045 0.000 2.642 54 L HA 0.018 4.358 4.340 -0.000 0.000 0.236 54 L C 1.851 178.708 176.870 -0.022 0.000 1.169 54 L CA 1.382 56.203 54.840 -0.030 0.000 0.851 54 L CB -0.961 41.076 42.059 -0.037 0.000 0.968 54 L HN 0.170 nan 8.230 nan 0.000 0.453 55 E N 1.274 121.460 120.200 -0.023 0.000 2.022 55 E HA 0.052 4.402 4.350 -0.000 0.000 0.190 55 E C 2.195 178.790 176.600 -0.008 0.000 0.973 55 E CA 1.333 57.725 56.400 -0.014 0.000 0.816 55 E CB -0.342 29.349 29.700 -0.015 0.000 0.781 55 E HN 0.358 nan 8.360 nan 0.000 0.456 56 A N 0.454 123.270 122.820 -0.008 0.000 2.123 56 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 56 A C 1.833 179.416 177.584 -0.002 0.000 1.152 56 A CA 1.344 53.379 52.037 -0.003 0.000 0.728 56 A CB -0.501 18.497 19.000 -0.003 0.000 0.814 56 A HN 0.286 nan 8.150 nan 0.000 0.464 57 K N -0.982 119.415 120.400 -0.004 0.000 2.525 57 K HA 0.158 4.478 4.320 -0.000 0.000 0.192 57 K C 1.052 177.652 176.600 0.001 0.000 1.029 57 K CA 0.906 57.192 56.287 -0.002 0.000 1.029 57 K CB -0.168 32.330 32.500 -0.004 0.000 0.814 57 K HN 0.270 nan 8.250 nan 0.000 0.503 58 L N -0.100 121.124 121.223 0.002 0.000 2.435 58 L HA 0.415 4.755 4.340 -0.000 0.000 0.195 58 L C 2.227 179.103 176.870 0.010 0.000 1.072 58 L CA 1.293 56.136 54.840 0.006 0.000 0.833 58 L CB -0.664 41.398 42.059 0.005 0.000 1.081 58 L HN 0.188 nan 8.230 nan 0.000 0.485 59 A N -0.684 122.141 122.820 0.010 0.000 1.986 59 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 59 A C 0.978 178.569 177.584 0.012 0.000 1.171 59 A CA 1.500 53.545 52.037 0.013 0.000 0.640 59 A CB -0.505 18.502 19.000 0.011 0.000 0.811 59 A HN 0.429 nan 8.150 nan 0.000 0.451 60 E N -1.395 118.809 120.200 0.008 0.000 2.597 60 E HA 0.457 4.807 4.350 -0.000 0.000 0.235 60 E C 0.019 176.622 176.600 0.005 0.000 1.155 60 E CA 0.303 56.707 56.400 0.006 0.000 1.199 60 E CB 0.952 30.655 29.700 0.005 0.000 1.409 60 E HN 0.210 nan 8.360 nan 0.000 0.453 61 V N 0.585 120.502 119.914 0.005 0.000 5.311 61 V HA -0.044 4.076 4.120 -0.000 0.000 0.119 61 V C -0.257 175.839 176.094 0.002 0.000 1.232 61 V CA 0.609 62.911 62.300 0.004 0.000 0.820 61 V CB -0.534 31.292 31.823 0.005 0.000 0.965 61 V HN 0.365 nan 8.190 nan 0.000 0.675 62 L N 1.039 122.266 121.223 0.007 0.000 2.547 62 L HA 0.787 5.127 4.340 -0.000 0.000 0.218 62 L C 2.057 178.935 176.870 0.013 0.000 1.048 62 L CA 1.702 56.546 54.840 0.007 0.000 0.859 62 L CB -0.916 41.153 42.059 0.016 0.000 1.128 62 L HN 0.247 nan 8.230 nan 0.000 0.483 63 A N 0.319 123.155 122.820 0.027 0.000 2.258 63 A HA 0.537 4.857 4.320 -0.000 0.000 0.206 63 A C 2.011 179.611 177.584 0.025 0.000 1.222 63 A CA 0.969 53.031 52.037 0.041 0.000 0.822 63 A CB -0.769 18.255 19.000 0.040 0.000 0.804 63 A HN 0.522 nan 8.150 nan 0.000 0.483 64 A N -1.252 121.573 122.820 0.008 0.000 2.229 64 A HA 0.549 4.869 4.320 -0.000 0.000 0.211 64 A C 2.090 179.666 177.584 -0.013 0.000 1.193 64 A CA 0.923 52.961 52.037 0.002 0.000 0.879 64 A CB -0.450 18.551 19.000 0.002 0.000 0.911 64 A HN 0.908 nan 8.150 nan 0.000 0.492 65 A N 0.631 123.431 122.820 -0.034 0.000 2.084 65 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 65 A C 1.051 178.597 177.584 -0.064 0.000 1.161 65 A CA 1.076 53.076 52.037 -0.062 0.000 0.653 65 A CB -1.182 17.750 19.000 -0.113 0.000 0.802 65 A HN 0.714 nan 8.150 nan 0.000 0.457 66 N N -0.458 118.216 118.700 -0.044 0.000 2.984 66 N HA -0.054 4.686 4.740 -0.000 0.000 0.307 66 N C 0.074 175.586 175.510 0.003 0.000 1.085 66 N CA 0.145 53.193 53.050 -0.004 0.000 0.820 66 N CB -0.689 37.810 38.487 0.021 0.000 0.977 66 N HN 1.554 nan 8.380 nan 0.000 0.615 67 A N 1.489 124.302 122.820 -0.011 0.000 2.436 67 A HA -0.178 4.142 4.320 -0.000 0.000 0.686 67 A C 0.213 177.808 177.584 0.017 0.000 0.139 67 A CA 0.197 52.255 52.037 0.034 0.000 0.025 67 A CB -0.198 18.859 19.000 0.095 0.000 3.974 67 A HN 0.718 nan 8.150 nan 0.000 0.548 68 R N 1.631 122.158 120.500 0.045 0.000 3.785 68 R HA 0.478 4.818 4.340 -0.000 0.000 0.255 68 R C 0.974 177.312 176.300 0.063 0.000 1.485 68 R CA 0.642 56.770 56.100 0.047 0.000 1.555 68 R CB -0.692 29.646 30.300 0.063 0.000 1.362 68 R HN 1.491 nan 8.270 nan 0.000 0.702 69 A N 1.739 124.590 122.820 0.051 0.000 2.238 69 A HA 0.047 4.367 4.320 -0.000 0.000 0.208 69 A C 1.297 178.903 177.584 0.037 0.000 1.177 69 A CA 0.259 52.325 52.037 0.049 0.000 0.804 69 A CB 0.093 19.116 19.000 0.038 0.000 0.823 69 A HN 0.519 nan 8.150 nan 0.000 0.482 70 E N 0.433 120.652 120.200 0.032 0.000 2.122 70 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 70 E C -0.030 176.586 176.600 0.027 0.000 0.977 70 E CA 0.803 57.217 56.400 0.024 0.000 0.820 70 E CB -0.020 29.691 29.700 0.018 0.000 0.770 70 E HN 0.484 nan 8.360 nan 0.000 0.462 71 K N 0.566 120.986 120.400 0.034 0.000 2.805 71 K HA 0.255 4.575 4.320 -0.000 0.000 0.227 71 K C 0.172 176.799 176.600 0.046 0.000 1.207 71 K CA -0.002 56.305 56.287 0.034 0.000 1.153 71 K CB 0.819 33.336 32.500 0.029 0.000 1.688 71 K HN -0.059 nan 8.250 nan 0.000 0.467 72 I N -0.929 119.668 120.570 0.046 0.000 4.494 72 I HA 0.073 4.243 4.170 -0.000 0.000 0.393 72 I C 0.771 176.913 176.117 0.042 0.000 1.100 72 I CA 0.239 61.572 61.300 0.056 0.000 1.300 72 I CB 0.268 38.316 38.000 0.080 0.000 2.388 72 I HN 0.261 nan 8.210 nan 0.000 0.754 73 N N 2.233 120.952 118.700 0.032 0.000 2.022 73 N HA -0.057 4.683 4.740 -0.000 0.000 0.194 73 N C 1.744 177.267 175.510 0.022 0.000 1.057 73 N CA 2.349 55.413 53.050 0.024 0.000 0.849 73 N CB -0.135 38.363 38.487 0.018 0.000 1.044 73 N HN 0.341 nan 8.380 nan 0.000 0.424 74 A N -0.695 122.137 122.820 0.020 0.000 2.255 74 A HA 0.269 4.589 4.320 -0.000 0.000 0.206 74 A C 0.619 178.216 177.584 0.022 0.000 1.193 74 A CA 0.273 52.321 52.037 0.018 0.000 0.794 74 A CB -0.599 18.410 19.000 0.014 0.000 0.794 74 A HN 0.394 nan 8.150 nan 0.000 0.481 75 L N -2.415 118.825 121.223 0.028 0.000 5.850 75 L HA -0.240 4.100 4.340 -0.000 0.000 0.053 75 L C 0.332 177.220 176.870 0.030 0.000 2.960 75 L CA 1.922 56.784 54.840 0.035 0.000 1.381 75 L CB -0.798 41.282 42.059 0.035 0.000 3.034 75 L HN 0.459 nan 8.230 nan 0.000 1.055 76 E N -0.240 119.975 120.200 0.025 0.000 2.644 76 E HA 0.119 4.469 4.350 -0.000 0.000 0.271 76 E C -0.798 175.810 176.600 0.013 0.000 1.143 76 E CA 0.623 57.032 56.400 0.015 0.000 0.570 76 E CB 0.186 29.893 29.700 0.011 0.000 1.136 76 E HN 0.712 nan 8.360 nan 0.000 0.428 77 T N -1.669 112.892 114.554 0.013 0.000 2.937 77 T HA 0.172 4.522 4.350 -0.000 0.000 0.316 77 T C 0.736 175.441 174.700 0.007 0.000 1.079 77 T CA -0.418 61.691 62.100 0.014 0.000 1.131 77 T CB 0.927 69.803 68.868 0.013 0.000 1.000 77 T HN 0.068 nan 8.240 nan 0.000 0.549 78 V N 4.512 124.432 119.914 0.010 0.000 2.405 78 V HA 0.244 4.364 4.120 -0.000 0.000 0.264 78 V C 1.604 177.699 176.094 0.001 0.000 1.048 78 V CA 0.365 62.666 62.300 0.001 0.000 0.966 78 V CB 0.329 32.154 31.823 0.003 0.000 1.015 78 V HN 1.234 nan 8.190 nan 0.000 0.477 79 T N 2.013 116.564 114.554 -0.006 0.000 3.054 79 T HA 0.298 4.648 4.350 -0.000 0.000 0.255 79 T C 0.304 174.999 174.700 -0.008 0.000 1.035 79 T CA -0.123 61.974 62.100 -0.004 0.000 0.941 79 T CB 0.132 68.997 68.868 -0.005 0.000 1.026 79 T HN 0.271 nan 8.240 nan 0.000 0.533 80 I N 2.882 123.444 120.570 -0.012 0.000 2.440 80 I HA 0.624 4.794 4.170 -0.000 0.000 0.294 80 I C 0.459 176.570 176.117 -0.010 0.000 0.995 80 I CA -1.895 59.397 61.300 -0.014 0.000 1.306 80 I CB 0.714 38.701 38.000 -0.022 0.000 1.407 80 I HN 0.320 nan 8.210 nan 0.000 0.501 81 A N 4.895 127.710 122.820 -0.007 0.000 2.566 81 A HA 0.162 4.482 4.320 -0.000 0.000 0.245 81 A C 1.100 178.683 177.584 -0.000 0.000 1.056 81 A CA 1.014 53.050 52.037 -0.001 0.000 0.757 81 A CB -0.116 18.883 19.000 -0.001 0.000 0.979 81 A HN 0.874 nan 8.150 nan 0.000 0.508 82 S N 1.925 117.630 115.700 0.007 0.000 2.506 82 S HA 0.172 4.642 4.470 -0.000 0.000 0.230 82 S C 0.709 175.326 174.600 0.029 0.000 1.066 82 S CA 0.896 59.103 58.200 0.011 0.000 0.940 82 S CB -0.523 62.685 63.200 0.015 0.000 0.818 82 S HN 1.179 nan 8.310 nan 0.000 0.518 83 K N -1.144 119.276 120.400 0.034 0.000 3.761 83 K HA -0.147 4.173 4.320 -0.000 0.000 0.608 83 K C -0.126 176.514 176.600 0.067 0.000 2.573 83 K CA 0.413 56.729 56.287 0.048 0.000 1.978 83 K CB -1.344 31.186 32.500 0.051 0.000 2.706 83 K HN 0.325 nan 8.250 nan 0.000 0.171 84 A N 2.052 124.921 122.820 0.081 0.000 1.780 84 A HA 0.702 5.022 4.320 -0.000 0.000 0.178 84 A C 0.983 178.649 177.584 0.137 0.000 2.054 84 A CA 1.411 53.499 52.037 0.085 0.000 1.289 84 A CB -0.435 18.599 19.000 0.057 0.000 0.942 84 A HN 2.236 nan 8.150 nan 0.000 0.659 85 G N 0.741 109.619 108.800 0.129 0.000 2.855 85 G HA2 0.089 4.049 3.960 -0.000 0.000 0.352 85 G HA3 0.089 4.049 3.960 -0.000 0.000 0.352 85 G C 0.106 175.092 174.900 0.145 0.000 1.415 85 G CA 0.664 45.877 45.100 0.188 0.000 0.871 85 G HN 2.217 nan 8.290 nan 0.000 0.543 86 D N -0.360 120.146 120.400 0.177 0.000 2.782 86 D HA -0.273 4.367 4.640 -0.000 0.000 0.230 86 D C 0.554 176.862 176.300 0.013 0.000 1.165 86 D CA 1.747 55.787 54.000 0.067 0.000 0.664 86 D CB -1.056 39.706 40.800 -0.064 0.000 1.056 86 D HN 1.612 nan 8.370 nan 0.000 0.423 87 E N -1.791 118.427 120.200 0.031 0.000 2.252 87 E HA -0.175 4.175 4.350 -0.000 0.000 0.218 87 E C 0.768 177.368 176.600 -0.001 0.000 1.253 87 E CA 1.333 57.742 56.400 0.016 0.000 0.705 87 E CB -1.634 28.073 29.700 0.011 0.000 1.172 87 E HN 0.870 nan 8.360 nan 0.000 0.369 88 G N -0.643 108.156 108.800 -0.001 0.000 3.091 88 G HA2 0.076 4.036 3.960 -0.000 0.000 0.137 88 G HA3 0.076 4.036 3.960 -0.000 0.000 0.137 88 G C 0.508 175.405 174.900 -0.005 0.000 1.180 88 G CA 0.051 45.144 45.100 -0.013 0.000 1.466 88 G HN 0.015 nan 8.290 nan 0.000 0.704 89 K N -0.376 120.010 120.400 -0.024 0.000 2.315 89 K HA 0.634 4.954 4.320 -0.000 0.000 0.215 89 K C 1.079 177.688 176.600 0.015 0.000 1.047 89 K CA 0.207 56.491 56.287 -0.006 0.000 1.020 89 K CB -0.515 31.973 32.500 -0.021 0.000 1.211 89 K HN 0.346 nan 8.250 nan 0.000 0.462 90 L N -2.983 118.236 121.223 -0.006 0.000 3.317 90 L HA 0.265 4.605 4.340 -0.000 0.000 0.224 90 L C -0.295 176.608 176.870 0.055 0.000 1.944 90 L CA -0.396 54.483 54.840 0.065 0.000 1.937 90 L CB 0.944 43.046 42.059 0.071 0.000 1.936 90 L HN 0.156 nan 8.230 nan 0.000 0.556 91 F N -1.019 118.936 119.950 0.008 0.000 2.897 91 F HA 0.506 5.033 4.527 -0.000 0.000 0.377 91 F C 0.392 176.196 175.800 0.006 0.000 0.917 91 F CA 0.438 58.441 58.000 0.006 0.000 1.079 91 F CB 1.639 40.641 39.000 0.004 0.000 1.068 91 F HN 0.467 nan 8.300 nan 0.000 0.581 92 G N -0.108 108.789 108.800 0.161 0.000 2.399 92 G HA2 0.336 4.296 3.960 -0.000 0.000 0.256 92 G HA3 0.336 4.296 3.960 -0.000 0.000 0.256 92 G C -1.419 173.520 174.900 0.065 0.000 1.236 92 G CA -0.159 45.000 45.100 0.098 0.000 0.914 92 G HN 0.247 nan 8.290 nan 0.000 0.482 93 S N -0.008 115.721 115.700 0.049 0.000 2.508 93 S HA 0.600 5.070 4.470 -0.000 0.000 0.284 93 S C 0.819 175.433 174.600 0.023 0.000 1.192 93 S CA -0.746 57.471 58.200 0.029 0.000 1.070 93 S CB 1.471 64.685 63.200 0.023 0.000 1.004 93 S HN 0.555 nan 8.310 nan 0.000 0.493 94 I N 1.691 122.268 120.570 0.012 0.000 3.603 94 I HA 0.247 4.417 4.170 -0.000 0.000 0.297 94 I C 1.671 177.788 176.117 0.000 0.000 1.269 94 I CA 1.108 62.411 61.300 0.005 0.000 1.361 94 I CB -1.562 36.436 38.000 -0.003 0.000 1.063 94 I HN 1.089 nan 8.210 nan 0.000 0.448 95 G N 1.903 110.704 108.800 0.002 0.000 2.955 95 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.230 95 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.230 95 G C 0.485 175.384 174.900 -0.002 0.000 1.587 95 G CA 0.151 45.252 45.100 0.001 0.000 1.216 95 G HN 0.257 nan 8.290 nan 0.000 0.527 96 T N -2.044 112.507 114.554 -0.005 0.000 3.516 96 T HA 0.743 5.093 4.350 -0.000 0.000 0.245 96 T C -0.026 174.664 174.700 -0.018 0.000 1.077 96 T CA 0.139 62.234 62.100 -0.008 0.000 1.222 96 T CB 0.246 69.112 68.868 -0.004 0.000 1.045 96 T HN 0.823 nan 8.240 nan 0.000 0.585 97 R N 0.920 121.407 120.500 -0.022 0.000 3.599 97 R HA 0.328 4.668 4.340 -0.000 0.000 0.310 97 R C -2.008 174.274 176.300 -0.029 0.000 1.004 97 R CA -0.265 55.817 56.100 -0.029 0.000 1.105 97 R CB 0.476 30.761 30.300 -0.025 0.000 1.350 97 R HN 0.254 nan 8.270 nan 0.000 0.412 98 D N 3.599 123.976 120.400 -0.039 0.000 3.601 98 D HA 0.041 4.681 4.640 -0.000 0.000 0.128 98 D C -0.426 175.837 176.300 -0.062 0.000 0.894 98 D CA 0.148 54.124 54.000 -0.041 0.000 1.958 98 D CB 0.196 40.979 40.800 -0.028 0.000 0.576 98 D HN 0.297 nan 8.370 nan 0.000 0.892 99 I N -0.564 119.963 120.570 -0.071 0.000 3.269 99 I HA 0.348 4.518 4.170 -0.000 0.000 0.274 99 I C 0.381 176.452 176.117 -0.077 0.000 1.013 99 I CA 0.198 61.439 61.300 -0.097 0.000 1.966 99 I CB -0.457 37.487 38.000 -0.093 0.000 1.717 99 I HN 0.188 nan 8.210 nan 0.000 0.421 100 A N 2.047 124.827 122.820 -0.067 0.000 2.394 100 A HA 0.453 4.773 4.320 -0.000 0.000 0.333 100 A C -1.006 176.542 177.584 -0.059 0.000 1.397 100 A CA -0.170 51.835 52.037 -0.054 0.000 0.884 100 A CB 0.035 19.004 19.000 -0.051 0.000 1.147 100 A HN 0.267 nan 8.150 nan 0.000 0.505 101 D N 2.906 123.280 120.400 -0.043 0.000 2.373 101 D HA 0.607 5.247 4.640 -0.000 0.000 0.227 101 D C 0.798 177.079 176.300 -0.031 0.000 1.091 101 D CA 0.310 54.286 54.000 -0.040 0.000 0.840 101 D CB 1.538 42.319 40.800 -0.032 0.000 1.060 101 D HN 0.518 nan 8.370 nan 0.000 0.502 102 A N 2.759 125.558 122.820 -0.036 0.000 3.141 102 A HA 0.073 4.393 4.320 -0.000 0.000 0.158 102 A C 1.410 178.982 177.584 -0.020 0.000 1.606 102 A CA 0.765 52.787 52.037 -0.026 0.000 1.052 102 A CB -0.764 18.218 19.000 -0.030 0.000 1.645 102 A HN 0.652 nan 8.150 nan 0.000 0.778 103 V N -2.810 117.093 119.914 -0.018 0.000 3.544 103 V HA 0.245 4.365 4.120 -0.000 0.000 0.304 103 V C 0.981 177.065 176.094 -0.018 0.000 1.256 103 V CA 1.147 63.438 62.300 -0.015 0.000 1.232 103 V CB -1.402 30.414 31.823 -0.012 0.000 1.065 103 V HN 1.023 nan 8.190 nan 0.000 0.423 104 T N -0.676 113.864 114.554 -0.023 0.000 8.089 104 T HA -0.258 4.092 4.350 -0.000 0.000 0.315 104 T C 0.417 175.102 174.700 -0.025 0.000 2.025 104 T CA 1.964 64.049 62.100 -0.025 0.000 3.021 104 T CB -1.195 67.661 68.868 -0.021 0.000 2.356 104 T HN 2.178 nan 8.240 nan 0.000 1.220 105 A N -0.824 121.983 122.820 -0.022 0.000 2.495 105 A HA 0.782 5.102 4.320 -0.000 0.000 0.297 105 A C -0.262 177.311 177.584 -0.018 0.000 1.036 105 A CA 0.498 52.523 52.037 -0.020 0.000 0.982 105 A CB 0.524 19.514 19.000 -0.016 0.000 1.476 105 A HN 1.281 nan 8.150 nan 0.000 0.393 106 A N 0.906 123.714 122.820 -0.019 0.000 2.701 106 A HA 0.870 5.190 4.320 -0.000 0.000 0.290 106 A C 1.305 178.881 177.584 -0.013 0.000 1.267 106 A CA 0.208 52.236 52.037 -0.015 0.000 0.709 106 A CB -0.418 18.573 19.000 -0.016 0.000 1.352 106 A HN 1.986 nan 8.150 nan 0.000 0.519 107 G N -0.622 108.172 108.800 -0.010 0.000 2.499 107 G HA2 0.146 4.106 3.960 -0.000 0.000 0.221 107 G HA3 0.146 4.106 3.960 -0.000 0.000 0.221 107 G C 0.771 175.666 174.900 -0.008 0.000 1.109 107 G CA 1.767 46.863 45.100 -0.007 0.000 0.749 107 G HN 1.661 nan 8.290 nan 0.000 0.568 108 V N -3.119 116.786 119.914 -0.015 0.000 2.973 108 V HA 0.857 4.977 4.120 -0.000 0.000 0.314 108 V C -0.207 175.871 176.094 -0.026 0.000 1.066 108 V CA -1.095 61.193 62.300 -0.021 0.000 1.021 108 V CB 1.959 33.760 31.823 -0.037 0.000 1.076 108 V HN 0.007 nan 8.190 nan 0.000 0.462 109 E N 0.637 120.821 120.200 -0.027 0.000 2.524 109 E HA 0.710 5.060 4.350 -0.000 0.000 0.219 109 E C -0.978 175.601 176.600 -0.034 0.000 0.776 109 E CA -0.124 56.262 56.400 -0.025 0.000 0.944 109 E CB 1.594 31.287 29.700 -0.012 0.000 1.719 109 E HN 1.011 nan 8.360 nan 0.000 0.384 110 V N -1.276 118.624 119.914 -0.024 0.000 2.417 110 V HA 0.984 5.104 4.120 -0.000 0.000 0.291 110 V C -0.109 175.975 176.094 -0.016 0.000 1.024 110 V CA 0.009 62.294 62.300 -0.025 0.000 0.861 110 V CB 0.577 32.387 31.823 -0.021 0.000 0.985 110 V HN 0.717 nan 8.190 nan 0.000 0.436 111 A N 4.806 127.616 122.820 -0.018 0.000 3.508 111 A HA 0.776 5.096 4.320 -0.000 0.000 0.169 111 A C -0.052 177.529 177.584 -0.005 0.000 0.817 111 A CA -0.597 51.438 52.037 -0.004 0.000 1.256 111 A CB 0.727 19.732 19.000 0.008 0.000 2.053 111 A HN 0.750 nan 8.150 nan 0.000 0.825 112 K N -0.596 119.807 120.400 0.005 0.000 2.270 112 K HA 0.563 4.883 4.320 -0.000 0.000 0.248 112 K C -0.375 176.232 176.600 0.011 0.000 1.076 112 K CA -0.524 55.767 56.287 0.007 0.000 0.957 112 K CB 1.039 33.546 32.500 0.013 0.000 1.400 112 K HN 0.287 nan 8.250 nan 0.000 0.573 113 S N 2.240 117.950 115.700 0.017 0.000 3.864 113 S HA 0.012 4.482 4.470 -0.000 0.000 0.202 113 S C 0.591 175.224 174.600 0.055 0.000 1.402 113 S CA 0.152 58.367 58.200 0.024 0.000 1.072 113 S CB -0.713 62.498 63.200 0.018 0.000 1.383 113 S HN 0.400 nan 8.310 nan 0.000 0.458 114 E N 0.792 121.047 120.200 0.090 0.000 2.204 114 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 114 E C 1.133 177.865 176.600 0.220 0.000 0.990 114 E CA 0.649 57.153 56.400 0.174 0.000 0.821 114 E CB -0.106 29.789 29.700 0.324 0.000 0.750 114 E HN 0.615 nan 8.360 nan 0.000 0.477 115 V N -0.040 119.986 119.914 0.186 0.000 3.385 115 V HA 0.297 4.417 4.120 -0.000 0.000 0.301 115 V C 0.178 176.333 176.094 0.102 0.000 1.082 115 V CA -0.808 61.599 62.300 0.179 0.000 1.085 115 V CB 1.121 33.012 31.823 0.113 0.000 1.152 115 V HN 0.145 nan 8.190 nan 0.000 0.465 116 R N 1.142 121.700 120.500 0.097 0.000 2.950 116 R HA 0.947 5.287 4.340 -0.000 0.000 0.253 116 R C -1.631 174.713 176.300 0.072 0.000 1.168 116 R CA -1.098 55.045 56.100 0.072 0.000 1.014 116 R CB 1.721 32.062 30.300 0.070 0.000 1.228 116 R HN 0.678 nan 8.270 nan 0.000 0.487 117 L N -0.058 121.205 121.223 0.066 0.000 3.055 117 L HA 0.240 4.580 4.340 -0.000 0.000 0.261 117 L C -2.251 174.654 176.870 0.059 0.000 0.939 117 L CA -1.502 53.383 54.840 0.074 0.000 1.091 117 L CB 2.739 44.840 42.059 0.069 0.000 1.690 117 L HN 0.581 nan 8.230 nan 0.000 0.520 118 P HA -0.109 nan 4.420 nan 0.000 0.221 118 P C -0.030 177.291 177.300 0.035 0.000 1.141 118 P CA 1.340 64.465 63.100 0.042 0.000 0.794 118 P CB 0.200 31.923 31.700 0.038 0.000 0.764 119 N N -2.366 116.357 118.700 0.039 0.000 3.184 119 N HA 0.506 5.246 4.740 -0.000 0.000 0.353 119 N C 0.108 175.637 175.510 0.030 0.000 1.441 119 N CA -0.486 52.583 53.050 0.031 0.000 0.723 119 N CB 0.081 38.586 38.487 0.030 0.000 1.547 119 N HN -0.273 nan 8.380 nan 0.000 0.624 120 G N -0.144 108.671 108.800 0.025 0.000 3.515 120 G HA2 0.455 4.415 3.960 -0.000 0.000 0.288 120 G HA3 0.455 4.415 3.960 -0.000 0.000 0.288 120 G C -0.798 174.117 174.900 0.025 0.000 1.012 120 G CA -0.198 44.916 45.100 0.023 0.000 1.689 120 G HN 0.464 nan 8.290 nan 0.000 0.572 121 V N 1.341 121.272 119.914 0.028 0.000 3.434 121 V HA -0.188 3.932 4.120 -0.000 0.000 0.459 121 V C 0.322 176.439 176.094 0.038 0.000 0.681 121 V CA -0.229 62.086 62.300 0.026 0.000 1.967 121 V CB -1.473 30.363 31.823 0.022 0.000 2.417 121 V HN 0.649 nan 8.190 nan 0.000 0.495 122 L N 5.822 127.081 121.223 0.060 0.000 2.395 122 L HA 0.570 4.910 4.340 -0.000 0.000 0.269 122 L C 1.273 178.207 176.870 0.105 0.000 1.133 122 L CA -0.111 54.788 54.840 0.099 0.000 0.812 122 L CB 1.101 43.267 42.059 0.179 0.000 1.125 122 L HN 0.657 nan 8.230 nan 0.000 0.452 123 R N -0.332 120.228 120.500 0.100 0.000 2.549 123 R HA 0.132 4.472 4.340 -0.000 0.000 0.361 123 R C -0.249 176.106 176.300 0.092 0.000 0.969 123 R CA -0.230 55.921 56.100 0.085 0.000 1.158 123 R CB 0.504 30.827 30.300 0.039 0.000 1.456 123 R HN 0.497 nan 8.270 nan 0.000 0.540 124 T N 3.606 118.219 114.554 0.098 0.000 2.800 124 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 124 T C 0.577 175.314 174.700 0.062 0.000 0.939 124 T CA 0.511 62.640 62.100 0.049 0.000 1.199 124 T CB 0.137 69.008 68.868 0.005 0.000 0.899 124 T HN 0.253 nan 8.240 nan 0.000 0.555 125 T N 1.941 116.527 114.554 0.053 0.000 2.778 125 T HA 0.429 4.779 4.350 -0.000 0.000 0.282 125 T C 1.214 175.937 174.700 0.038 0.000 0.983 125 T CA -0.067 62.066 62.100 0.057 0.000 1.193 125 T CB 0.639 69.532 68.868 0.041 0.000 0.938 125 T HN 0.737 nan 8.240 nan 0.000 0.523 126 G N 2.626 111.456 108.800 0.051 0.000 2.302 126 G HA2 0.239 4.199 3.960 -0.000 0.000 0.108 126 G HA3 0.239 4.199 3.960 -0.000 0.000 0.108 126 G C -0.951 173.970 174.900 0.035 0.000 0.930 126 G CA -0.311 44.803 45.100 0.024 0.000 1.168 126 G HN 0.832 nan 8.290 nan 0.000 0.398 127 E N -0.382 119.818 120.200 -0.000 0.000 2.408 127 E HA 0.622 4.972 4.350 -0.000 0.000 0.275 127 E C -1.896 174.669 176.600 -0.059 0.000 0.935 127 E CA -0.751 55.658 56.400 0.015 0.000 0.775 127 E CB 2.099 31.796 29.700 -0.005 0.000 1.277 127 E HN 0.399 nan 8.360 nan 0.000 0.455 128 H N 1.997 121.077 119.070 0.018 0.000 3.108 128 H HA 0.183 4.739 4.556 -0.000 0.000 0.329 128 H C -1.103 174.242 175.328 0.029 0.000 0.978 128 H CA -0.349 55.713 56.048 0.023 0.000 1.413 128 H CB 1.775 31.551 29.762 0.024 0.000 1.670 128 H HN 0.470 nan 8.280 nan 0.000 0.512 129 E N 2.616 122.880 120.200 0.106 0.000 2.542 129 E HA 0.107 4.457 4.350 -0.000 0.000 0.224 129 E C 0.724 177.397 176.600 0.121 0.000 1.110 129 E CA -0.348 56.110 56.400 0.096 0.000 1.350 129 E CB 0.440 30.171 29.700 0.051 0.000 1.302 129 E HN 0.408 nan 8.360 nan 0.000 0.435 130 V N -1.172 118.846 119.914 0.173 0.000 3.432 130 V HA 0.316 4.436 4.120 -0.000 0.000 0.304 130 V C 0.507 176.698 176.094 0.162 0.000 1.107 130 V CA -0.695 61.706 62.300 0.168 0.000 1.153 130 V CB 1.079 33.004 31.823 0.171 0.000 1.072 130 V HN 0.265 nan 8.190 nan 0.000 0.485 131 S N 1.459 117.262 115.700 0.172 0.000 2.566 131 S HA 0.827 5.297 4.470 -0.000 0.000 0.298 131 S C -0.941 173.797 174.600 0.229 0.000 1.083 131 S CA -0.598 57.732 58.200 0.217 0.000 0.978 131 S CB 1.764 65.105 63.200 0.235 0.000 1.073 131 S HN 1.499 nan 8.310 nan 0.000 0.491 132 F N 0.776 120.764 119.950 0.062 0.000 2.576 132 F HA 0.782 5.309 4.527 -0.000 0.000 0.313 132 F C -1.157 174.576 175.800 -0.113 0.000 1.078 132 F CA -0.757 57.237 58.000 -0.011 0.000 0.921 132 F CB 2.001 41.002 39.000 0.002 0.000 1.232 132 F HN 0.586 nan 8.300 nan 0.000 0.459 133 Q N 3.251 122.460 119.800 -0.985 0.000 2.330 133 Q HA 0.606 4.946 4.340 -0.000 0.000 0.269 133 Q C -0.742 174.617 176.000 -1.067 0.000 1.022 133 Q CA -0.349 54.817 55.803 -1.063 0.000 0.796 133 Q CB 2.106 30.533 28.738 -0.518 0.000 1.271 133 Q HN 0.710 nan 8.270 nan 0.000 0.450 134 V N 3.533 122.903 119.914 -0.907 0.000 3.537 134 V HA 0.329 4.449 4.120 -0.000 0.000 0.315 134 V C -1.102 174.945 176.094 -0.080 0.000 1.541 134 V CA 0.129 62.270 62.300 -0.266 0.000 1.160 134 V CB 0.379 32.307 31.823 0.175 0.000 0.998 134 V HN 0.857 nan 8.190 nan 0.000 0.473 135 H N -1.274 117.614 119.070 -0.303 0.000 2.904 135 H HA 0.253 4.809 4.556 -0.000 0.000 0.290 135 H C -0.301 174.888 175.328 -0.231 0.000 1.437 135 H CA 0.213 56.146 56.048 -0.191 0.000 1.147 135 H CB 1.745 31.436 29.762 -0.119 0.000 1.824 135 H HN -0.099 nan 8.280 nan 0.000 0.505 136 S N 0.822 116.344 115.700 -0.296 0.000 2.840 136 S HA 0.088 4.558 4.470 -0.000 0.000 0.235 136 S C 0.532 175.179 174.600 0.079 0.000 0.968 136 S CA 0.534 58.656 58.200 -0.131 0.000 1.026 136 S CB -0.040 63.063 63.200 -0.163 0.000 0.788 136 S HN 0.456 nan 8.310 nan 0.000 0.487 137 E N -1.033 119.248 120.200 0.135 0.000 2.521 137 E HA 0.099 4.449 4.350 -0.000 0.000 0.199 137 E C -0.355 176.381 176.600 0.227 0.000 1.006 137 E CA -0.035 56.503 56.400 0.230 0.000 1.630 137 E CB 0.397 30.219 29.700 0.203 0.000 2.725 137 E HN 0.117 nan 8.360 nan 0.000 1.103 138 V N 2.721 122.640 119.914 0.008 0.000 2.715 138 V HA 0.175 4.295 4.120 -0.000 0.000 0.299 138 V C -0.358 175.555 176.094 -0.302 0.000 1.054 138 V CA 0.754 63.033 62.300 -0.034 0.000 1.077 138 V CB 0.067 31.841 31.823 -0.082 0.000 0.972 138 V HN 0.058 nan 8.190 nan 0.000 0.484 139 F N 0.943 120.869 119.950 -0.040 0.000 2.980 139 F HA 0.891 5.418 4.527 -0.000 0.000 0.335 139 F C 0.220 176.097 175.800 0.128 0.000 1.210 139 F CA -0.456 57.531 58.000 -0.022 0.000 0.986 139 F CB 1.499 40.498 39.000 -0.002 0.000 1.469 139 F HN 0.567 nan 8.300 nan 0.000 0.519 140 A N 0.475 123.525 122.820 0.383 0.000 2.594 140 A HA 0.830 5.150 4.320 -0.000 0.000 0.295 140 A C -1.797 175.913 177.584 0.210 0.000 1.071 140 A CA -0.816 51.402 52.037 0.302 0.000 0.685 140 A CB 1.862 21.084 19.000 0.369 0.000 1.285 140 A HN 0.651 nan 8.150 nan 0.000 0.405 141 K N 1.054 121.542 120.400 0.147 0.000 2.695 141 K HA 0.536 4.856 4.320 -0.000 0.000 0.255 141 K C -0.554 176.096 176.600 0.083 0.000 1.016 141 K CA -0.451 55.899 56.287 0.106 0.000 0.928 141 K CB 1.994 34.541 32.500 0.079 0.000 1.235 141 K HN 0.931 nan 8.250 nan 0.000 0.467 142 V N 0.331 120.295 119.914 0.083 0.000 3.426 142 V HA 0.679 4.799 4.120 -0.000 0.000 0.305 142 V C -0.051 176.086 176.094 0.073 0.000 1.350 142 V CA -0.632 61.708 62.300 0.067 0.000 1.013 142 V CB 1.025 32.882 31.823 0.057 0.000 1.191 142 V HN 0.757 nan 8.190 nan 0.000 0.479 143 I N -1.792 118.820 120.570 0.070 0.000 3.747 143 I HA 0.966 5.136 4.170 -0.000 0.000 0.292 143 I C -0.659 175.510 176.117 0.087 0.000 1.173 143 I CA -0.543 60.806 61.300 0.081 0.000 1.233 143 I CB 1.428 39.459 38.000 0.052 0.000 1.254 143 I HN 0.936 nan 8.210 nan 0.000 0.419 144 V N -1.794 118.164 119.914 0.074 0.000 3.225 144 V HA 0.678 4.798 4.120 -0.000 0.000 0.298 144 V C -1.680 174.443 176.094 0.049 0.000 1.674 144 V CA -0.635 61.703 62.300 0.064 0.000 1.015 144 V CB 1.159 33.041 31.823 0.097 0.000 1.104 144 V HN 1.109 nan 8.190 nan 0.000 0.482 145 N N -1.222 117.503 118.700 0.042 0.000 2.859 145 N HA 0.780 5.520 4.740 -0.000 0.000 0.250 145 N C -1.274 174.256 175.510 0.033 0.000 1.341 145 N CA 0.165 53.235 53.050 0.034 0.000 0.881 145 N CB 2.300 40.800 38.487 0.023 0.000 1.516 145 N HN 1.655 nan 8.380 nan 0.000 0.503 146 V N -0.429 119.503 119.914 0.031 0.000 3.126 146 V HA 0.837 4.957 4.120 -0.000 0.000 0.314 146 V C 0.448 176.558 176.094 0.025 0.000 1.138 146 V CA -0.124 62.195 62.300 0.031 0.000 1.034 146 V CB 1.315 33.160 31.823 0.037 0.000 1.075 146 V HN 0.699 nan 8.190 nan 0.000 0.442 147 V N -3.189 116.742 119.914 0.027 0.000 3.151 147 V HA 0.826 4.946 4.120 -0.000 0.000 0.235 147 V C 0.766 176.878 176.094 0.029 0.000 1.501 147 V CA 0.396 62.710 62.300 0.024 0.000 1.211 147 V CB -0.251 31.584 31.823 0.018 0.000 1.049 147 V HN 3.004 nan 8.190 nan 0.000 0.455 148 A N 0.999 123.842 122.820 0.038 0.000 1.953 148 A HA -0.087 4.233 4.320 -0.000 0.000 0.445 148 A C -0.107 177.506 177.584 0.048 0.000 0.794 148 A CA 0.769 52.836 52.037 0.050 0.000 0.493 148 A CB -1.927 17.100 19.000 0.044 0.000 2.549 148 A HN 0.893 nan 8.150 nan 0.000 0.365 149 E N 0.000 120.234 120.200 0.057 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.420 56.400 0.033 0.000 0.976 149 E CB 0.000 29.706 29.700 0.010 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440