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 2obx_1_B DATA FIRST_RESID 10 DATA SEQUENCE ETVRIAVVRA RWHADIVDQC VSAFEAEMAD IGGDRFAVDV FDVPGAYEIP DATA SEQUENCE LHARTLAETG RYGAVLGTAF VVNGGIYRHE FVASAVIDGM MNVQLSTGVP DATA SEQUENCE VLSAVLTPHN YHDSAEHHRF FFEHFTVKGK EAARACVEIL AAREKIA 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.522 176.600 -0.130 0.000 1.382 10 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 10 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 11 T N 0.618 115.103 114.554 -0.115 0.000 2.918 11 T HA 0.580 4.785 4.350 -0.241 0.000 0.286 11 T C -0.578 174.044 174.700 -0.131 0.000 1.026 11 T CA -0.673 61.341 62.100 -0.143 0.000 1.031 11 T CB 1.650 70.472 68.868 -0.077 0.000 1.046 11 T HN 0.306 nan 8.240 nan 0.000 0.479 12 V N 2.757 122.574 119.914 -0.161 0.000 2.540 12 V HA 0.484 4.460 4.120 -0.241 0.000 0.302 12 V C -0.045 176.118 176.094 0.115 0.000 1.035 12 V CA -1.081 61.194 62.300 -0.041 0.000 0.873 12 V CB 1.826 33.613 31.823 -0.060 0.000 0.992 12 V HN 0.691 nan 8.190 nan 0.000 0.428 13 R N 3.451 124.035 120.500 0.140 0.000 2.308 13 R HA 0.578 4.773 4.340 -0.241 0.000 0.305 13 R C -1.185 175.386 176.300 0.451 0.000 1.053 13 R CA -0.496 55.761 56.100 0.262 0.000 0.957 13 R CB 1.431 31.788 30.300 0.094 0.000 1.022 13 R HN 0.457 nan 8.270 nan 0.000 0.461 14 I N 1.572 122.425 120.570 0.471 0.000 2.465 14 I HA 0.341 4.366 4.170 -0.241 0.000 0.291 14 I C -0.108 176.190 176.117 0.302 0.000 1.014 14 I CA -0.489 61.047 61.300 0.393 0.000 1.093 14 I CB 1.983 40.204 38.000 0.367 0.000 1.267 14 I HN 0.596 nan 8.210 nan 0.000 0.431 15 A N 5.916 128.745 122.820 0.014 0.000 2.317 15 A HA 0.853 5.028 4.320 -0.241 0.000 0.327 15 A C -0.902 176.678 177.584 -0.007 0.000 1.178 15 A CA -0.562 51.378 52.037 -0.162 0.000 0.817 15 A CB 1.066 19.509 19.000 -0.929 0.000 1.189 15 A HN 0.434 nan 8.150 nan 0.000 0.489 16 V N 3.034 123.030 119.914 0.137 0.000 2.448 16 V HA 0.404 4.379 4.120 -0.241 0.000 0.295 16 V C -0.490 175.697 176.094 0.156 0.000 1.025 16 V CA -0.442 61.882 62.300 0.039 0.000 0.859 16 V CB 1.625 33.445 31.823 -0.004 0.000 0.988 16 V HN 0.629 nan 8.190 nan 0.000 0.431 17 V N 6.731 126.678 119.914 0.055 0.000 2.334 17 V HA 0.543 4.518 4.120 -0.241 0.000 0.281 17 V C 0.108 176.224 176.094 0.037 0.000 1.016 17 V CA -0.690 61.662 62.300 0.087 0.000 0.832 17 V CB 1.310 33.161 31.823 0.047 0.000 0.999 17 V HN 0.988 nan 8.190 nan 0.000 0.439 18 R N 3.935 124.468 120.500 0.055 0.000 2.637 18 R HA 0.914 5.110 4.340 -0.241 0.000 0.291 18 R C -0.311 176.031 176.300 0.070 0.000 0.963 18 R CA -0.575 55.560 56.100 0.058 0.000 0.901 18 R CB 1.977 32.315 30.300 0.064 0.000 1.160 18 R HN 0.574 nan 8.270 nan 0.000 0.457 19 A N 2.072 124.955 122.820 0.105 0.000 2.304 19 A HA 0.331 4.506 4.320 -0.241 0.000 0.271 19 A C 0.350 178.036 177.584 0.170 0.000 1.091 19 A CA -0.811 51.310 52.037 0.140 0.000 0.812 19 A CB 0.539 19.643 19.000 0.173 0.000 1.056 19 A HN 0.805 nan 8.150 nan 0.000 0.489 20 R N -0.132 120.482 120.500 0.191 0.000 2.334 20 R HA 0.028 4.223 4.340 -0.241 0.000 0.216 20 R C -0.988 175.398 176.300 0.144 0.000 0.905 20 R CA -0.116 56.066 56.100 0.137 0.000 1.064 20 R CB -0.056 30.287 30.300 0.071 0.000 1.046 20 R HN 0.742 nan 8.270 nan 0.000 0.508 21 W N 2.402 123.717 121.300 0.024 0.000 2.266 21 W HA 0.107 4.619 4.660 -0.247 0.000 0.317 21 W C 0.798 177.343 176.519 0.043 0.000 1.310 21 W CA 0.621 57.944 57.345 -0.037 0.000 1.207 21 W CB 0.298 29.762 29.460 0.007 0.000 1.199 21 W HN 0.284 nan 8.180 nan 0.000 0.544 22 H N 1.534 120.751 119.070 0.245 0.000 2.713 22 H HA -0.249 4.161 4.556 -0.244 0.000 0.311 22 H C 1.439 176.825 175.328 0.096 0.000 1.175 22 H CA 0.807 56.967 56.048 0.186 0.000 1.143 22 H CB -1.536 28.376 29.762 0.250 0.000 1.434 22 H HN 0.643 nan 8.280 nan 0.000 0.418 23 A N 0.294 123.202 122.820 0.147 0.000 1.927 23 A HA -0.279 3.896 4.320 -0.241 0.000 0.220 23 A C 2.353 180.007 177.584 0.118 0.000 1.185 23 A CA 2.077 54.183 52.037 0.115 0.000 0.639 23 A CB -0.180 18.865 19.000 0.074 0.000 0.820 23 A HN 0.552 nan 8.150 nan 0.000 0.451 24 D N 0.224 120.720 120.400 0.159 0.000 2.205 24 D HA -0.212 4.283 4.640 -0.241 0.000 0.190 24 D C 1.808 178.233 176.300 0.208 0.000 1.002 24 D CA 2.129 56.272 54.000 0.238 0.000 0.848 24 D CB -0.384 40.622 40.800 0.343 0.000 0.975 24 D HN 0.488 nan 8.370 nan 0.000 0.449 25 I N 0.146 120.747 120.570 0.053 0.000 2.226 25 I HA -0.243 3.783 4.170 -0.241 0.000 0.245 25 I C 2.635 178.537 176.117 -0.357 0.000 1.100 25 I CA 0.531 61.644 61.300 -0.312 0.000 1.374 25 I CB -0.201 37.292 38.000 -0.846 0.000 1.057 25 I HN -0.022 nan 8.210 nan 0.000 0.413 26 V N 0.743 120.544 119.914 -0.188 0.000 2.392 26 V HA -0.300 3.675 4.120 -0.241 0.000 0.249 26 V C 1.920 178.103 176.094 0.149 0.000 1.059 26 V CA 1.935 64.288 62.300 0.090 0.000 1.051 26 V CB -0.720 31.193 31.823 0.149 0.000 0.658 26 V HN 0.407 nan 8.190 nan 0.000 0.455 27 D N -0.706 119.741 120.400 0.079 0.000 2.264 27 D HA -0.111 4.384 4.640 -0.241 0.000 0.208 27 D C 2.347 178.663 176.300 0.027 0.000 0.966 27 D CA 0.641 54.681 54.000 0.068 0.000 0.864 27 D CB -0.140 40.705 40.800 0.076 0.000 0.933 27 D HN 0.396 nan 8.370 nan 0.000 0.499 28 Q N -0.094 119.680 119.800 -0.043 0.000 2.119 28 Q HA -0.083 4.112 4.340 -0.241 0.000 0.201 28 Q C 2.387 178.369 176.000 -0.031 0.000 0.972 28 Q CA 0.451 56.163 55.803 -0.153 0.000 0.847 28 Q CB -0.845 27.616 28.738 -0.462 0.000 0.903 28 Q HN 0.381 nan 8.270 nan 0.000 0.433 29 C N -0.065 119.295 119.300 0.101 0.000 2.453 29 C HA -0.051 4.265 4.460 -0.241 0.000 0.277 29 C C 2.728 177.751 174.990 0.055 0.000 1.262 29 C CA 0.550 59.592 59.018 0.040 0.000 1.718 29 C CB -0.879 26.857 27.740 -0.007 0.000 2.031 29 C HN 0.272 nan 8.230 nan 0.000 0.480 30 V N 2.190 122.148 119.914 0.074 0.000 2.261 30 V HA -0.184 3.791 4.120 -0.241 0.000 0.246 30 V C 2.949 179.121 176.094 0.130 0.000 1.047 30 V CA 2.674 65.033 62.300 0.098 0.000 1.015 30 V CB -1.043 30.823 31.823 0.071 0.000 0.642 30 V HN 0.829 nan 8.190 nan 0.000 0.446 31 S N 1.086 116.828 115.700 0.069 0.000 2.370 31 S HA -0.206 4.120 4.470 -0.241 0.000 0.226 31 S C 2.099 176.719 174.600 0.034 0.000 1.033 31 S CA 1.548 59.775 58.200 0.046 0.000 1.011 31 S CB -0.679 62.531 63.200 0.017 0.000 0.852 31 S HN 0.598 nan 8.310 nan 0.000 0.457 32 A N 1.336 124.168 122.820 0.020 0.000 1.877 32 A HA 0.053 4.228 4.320 -0.241 0.000 0.216 32 A C 1.978 179.574 177.584 0.020 0.000 1.186 32 A CA 1.500 53.532 52.037 -0.007 0.000 0.620 32 A CB -1.207 17.768 19.000 -0.041 0.000 0.822 32 A HN 0.581 nan 8.150 nan 0.000 0.443 33 F N 1.052 120.957 119.950 -0.074 0.000 2.091 33 F HA -0.212 4.161 4.527 -0.256 0.000 0.299 33 F C 2.192 177.957 175.800 -0.058 0.000 1.103 33 F CA 2.361 60.316 58.000 -0.074 0.000 1.228 33 F CB -0.420 38.543 39.000 -0.063 0.000 0.984 33 F HN 0.388 nan 8.300 nan 0.000 0.477 34 E N 0.178 120.388 120.200 0.017 0.000 2.051 34 E HA -0.221 3.984 4.350 -0.241 0.000 0.192 34 E C 2.400 178.926 176.600 -0.124 0.000 0.991 34 E CA 1.095 57.452 56.400 -0.072 0.000 0.799 34 E CB -0.512 29.213 29.700 0.043 0.000 0.748 34 E HN 0.513 nan 8.360 nan 0.000 0.449 35 A N 1.685 124.457 122.820 -0.080 0.000 1.851 35 A HA -0.255 3.920 4.320 -0.241 0.000 0.216 35 A C 2.109 179.623 177.584 -0.117 0.000 1.195 35 A CA 1.506 53.496 52.037 -0.077 0.000 0.622 35 A CB -0.507 18.460 19.000 -0.055 0.000 0.831 35 A HN 0.089 nan 8.150 nan 0.000 0.444 36 E N -1.092 119.017 120.200 -0.151 0.000 2.085 36 E HA -0.215 3.990 4.350 -0.241 0.000 0.194 36 E C 1.939 178.396 176.600 -0.240 0.000 0.994 36 E CA 1.452 57.747 56.400 -0.176 0.000 0.801 36 E CB -0.390 29.202 29.700 -0.181 0.000 0.743 36 E HN 0.489 nan 8.360 nan 0.000 0.453 37 M N 0.259 119.636 119.600 -0.373 0.000 2.108 37 M HA -0.141 4.194 4.480 -0.241 0.000 0.261 37 M C 2.023 178.213 176.300 -0.184 0.000 1.066 37 M CA 1.662 56.706 55.300 -0.427 0.000 1.107 37 M CB -0.657 31.588 32.600 -0.591 0.000 1.356 37 M HN 0.104 nan 8.290 nan 0.000 0.406 38 A N -0.756 121.993 122.820 -0.119 0.000 1.898 38 A HA -0.118 4.057 4.320 -0.241 0.000 0.214 38 A C 1.927 179.495 177.584 -0.026 0.000 1.183 38 A CA 1.695 53.710 52.037 -0.036 0.000 0.622 38 A CB -0.789 18.192 19.000 -0.031 0.000 0.824 38 A HN 0.461 nan 8.150 nan 0.000 0.444 39 D N 0.347 120.716 120.400 -0.052 0.000 2.117 39 D HA -0.148 4.347 4.640 -0.241 0.000 0.197 39 D C 1.897 178.181 176.300 -0.027 0.000 0.987 39 D CA 1.910 55.887 54.000 -0.038 0.000 0.829 39 D CB -0.287 40.483 40.800 -0.050 0.000 0.961 39 D HN 0.725 nan 8.370 nan 0.000 0.460 40 I N -3.135 117.409 120.570 -0.043 0.000 3.462 40 I HA 0.281 4.306 4.170 -0.241 0.000 0.290 40 I C 1.983 178.124 176.117 0.041 0.000 1.236 40 I CA 0.628 61.915 61.300 -0.021 0.000 1.418 40 I CB 0.043 38.009 38.000 -0.056 0.000 1.102 40 I HN -0.165 nan 8.210 nan 0.000 0.441 41 G N 1.167 110.014 108.800 0.078 0.000 2.576 41 G HA2 0.250 4.065 3.960 -0.241 0.000 0.210 41 G HA3 0.250 4.065 3.960 -0.241 0.000 0.210 41 G C 1.163 176.188 174.900 0.209 0.000 1.143 41 G CA 0.381 45.673 45.100 0.320 0.000 0.819 41 G HN 0.660 nan 8.290 nan 0.000 0.534 42 G N -0.024 108.844 108.800 0.113 0.000 2.329 42 G HA2 0.238 4.053 3.960 -0.241 0.000 0.204 42 G HA3 0.238 4.053 3.960 -0.241 0.000 0.204 42 G C 0.626 175.548 174.900 0.037 0.000 0.435 42 G CA 1.356 46.490 45.100 0.057 0.000 0.977 42 G HN 1.743 nan 8.290 nan 0.000 0.366 43 D N -1.174 119.246 120.400 0.033 0.000 2.955 43 D HA -0.140 4.355 4.640 -0.241 0.000 0.205 43 D C 2.143 178.415 176.300 -0.047 0.000 1.104 43 D CA 3.395 57.396 54.000 0.002 0.000 1.005 43 D CB -1.745 39.049 40.800 -0.010 0.000 1.123 43 D HN 2.258 nan 8.370 nan 0.000 0.407 44 R N -1.265 119.183 120.500 -0.087 0.000 2.161 44 R HA 0.575 4.771 4.340 -0.241 0.000 0.213 44 R C 1.005 176.980 176.300 -0.542 0.000 1.055 44 R CA 1.381 57.283 56.100 -0.329 0.000 0.996 44 R CB -0.184 29.851 30.300 -0.442 0.000 0.901 44 R HN 0.820 nan 8.270 nan 0.000 0.456 45 F N -0.883 119.062 119.950 -0.008 0.000 2.522 45 F HA 0.735 5.120 4.527 -0.238 0.000 0.324 45 F C 0.371 176.179 175.800 0.014 0.000 1.077 45 F CA -1.565 56.438 58.000 0.004 0.000 0.944 45 F CB 2.502 41.490 39.000 -0.020 0.000 1.175 45 F HN 0.173 nan 8.300 nan 0.000 0.468 46 A N 1.741 124.695 122.820 0.223 0.000 2.359 46 A HA 0.780 4.955 4.320 -0.241 0.000 0.303 46 A C -1.570 176.142 177.584 0.214 0.000 1.066 46 A CA -0.700 51.435 52.037 0.164 0.000 0.730 46 A CB 1.146 20.215 19.000 0.116 0.000 1.211 46 A HN 0.519 nan 8.150 nan 0.000 0.439 47 V N 2.836 122.856 119.914 0.177 0.000 2.370 47 V HA 0.383 4.358 4.120 -0.241 0.000 0.283 47 V C -0.878 175.312 176.094 0.160 0.000 1.023 47 V CA -0.655 61.770 62.300 0.208 0.000 0.857 47 V CB 1.450 33.392 31.823 0.198 0.000 0.985 47 V HN 0.827 nan 8.190 nan 0.000 0.443 48 D N 3.545 124.060 120.400 0.192 0.000 2.308 48 D HA 0.499 4.994 4.640 -0.241 0.000 0.242 48 D C -0.468 175.753 176.300 -0.132 0.000 1.059 48 D CA -0.132 53.888 54.000 0.032 0.000 0.830 48 D CB 2.377 43.321 40.800 0.239 0.000 1.161 48 D HN 0.262 nan 8.370 nan 0.000 0.494 49 V N 2.952 122.663 119.914 -0.339 0.000 2.472 49 V HA 0.500 4.475 4.120 -0.241 0.000 0.290 49 V C -0.447 175.311 176.094 -0.560 0.000 1.037 49 V CA -0.570 61.582 62.300 -0.247 0.000 0.908 49 V CB 0.814 32.582 31.823 -0.091 0.000 0.985 49 V HN 0.317 nan 8.190 nan 0.000 0.454 50 F N 1.232 121.199 119.950 0.028 0.000 2.556 50 F HA 0.541 4.923 4.527 -0.241 0.000 0.314 50 F C -0.120 175.680 175.800 0.001 0.000 1.106 50 F CA -1.083 56.948 58.000 0.051 0.000 0.911 50 F CB 1.535 40.615 39.000 0.133 0.000 1.190 50 F HN 0.379 nan 8.300 nan 0.000 0.448 51 D N 1.593 122.077 120.400 0.140 0.000 2.210 51 D HA 0.620 5.116 4.640 -0.241 0.000 0.249 51 D C -0.789 175.467 176.300 -0.073 0.000 1.062 51 D CA -0.038 53.985 54.000 0.039 0.000 0.891 51 D CB 1.926 42.747 40.800 0.035 0.000 1.186 51 D HN 0.183 nan 8.370 nan 0.000 0.432 52 V N 3.604 123.475 119.914 -0.072 0.000 2.925 52 V HA 0.240 4.216 4.120 -0.241 0.000 0.311 52 V C -1.725 174.375 176.094 0.009 0.000 1.104 52 V CA -1.613 60.612 62.300 -0.124 0.000 0.954 52 V CB 2.420 34.138 31.823 -0.176 0.000 1.022 52 V HN 0.392 nan 8.190 nan 0.000 0.427 53 P HA 0.030 nan 4.420 nan 0.000 0.214 53 P C 0.439 177.893 177.300 0.257 0.000 1.163 53 P CA 1.469 64.646 63.100 0.128 0.000 0.883 53 P CB 0.233 32.005 31.700 0.120 0.000 0.788 54 G N -3.555 105.362 108.800 0.195 0.000 2.687 54 G HA2 0.461 4.277 3.960 -0.241 0.000 0.291 54 G HA3 0.461 4.277 3.960 -0.241 0.000 0.291 54 G C 0.504 175.445 174.900 0.068 0.000 1.420 54 G CA -0.005 45.196 45.100 0.168 0.000 0.796 54 G HN 0.061 nan 8.290 nan 0.000 0.485 55 A N -0.763 122.063 122.820 0.010 0.000 1.927 55 A HA -0.137 4.038 4.320 -0.241 0.000 0.220 55 A C 2.018 179.648 177.584 0.077 0.000 1.185 55 A CA 2.449 54.505 52.037 0.033 0.000 0.639 55 A CB -0.853 18.148 19.000 0.002 0.000 0.820 55 A HN 0.896 nan 8.150 nan 0.000 0.451 56 Y N 0.767 121.025 120.300 -0.070 0.000 2.315 56 Y HA -0.174 4.230 4.550 -0.243 0.000 0.288 56 Y C 1.931 177.819 175.900 -0.020 0.000 1.154 56 Y CA 2.040 60.112 58.100 -0.046 0.000 1.229 56 Y CB -0.185 38.241 38.460 -0.055 0.000 0.980 56 Y HN 0.422 nan 8.280 nan 0.000 0.540 57 E N -0.493 119.719 120.200 0.020 0.000 2.435 57 E HA -0.012 4.193 4.350 -0.241 0.000 0.195 57 E C 2.160 178.733 176.600 -0.044 0.000 1.029 57 E CA 0.488 56.863 56.400 -0.041 0.000 0.865 57 E CB -0.280 29.417 29.700 -0.005 0.000 0.833 57 E HN 0.505 nan 8.360 nan 0.000 0.510 58 I N 1.220 121.770 120.570 -0.033 0.000 2.163 58 I HA -0.223 3.802 4.170 -0.241 0.000 0.243 58 I C -0.737 175.368 176.117 -0.021 0.000 1.085 58 I CA 1.225 62.516 61.300 -0.014 0.000 1.347 58 I CB -1.415 36.579 38.000 -0.009 0.000 1.044 58 I HN 0.114 nan 8.210 nan 0.000 0.408 59 P HA -0.206 nan 4.420 nan 0.000 0.215 59 P C 1.850 179.113 177.300 -0.061 0.000 1.157 59 P CA 1.292 64.350 63.100 -0.070 0.000 0.874 59 P CB -0.001 31.635 31.700 -0.107 0.000 0.790 60 L N -1.436 119.747 121.223 -0.067 0.000 2.027 60 L HA -0.160 4.035 4.340 -0.241 0.000 0.206 60 L C 2.322 179.174 176.870 -0.029 0.000 1.074 60 L CA 2.048 56.858 54.840 -0.050 0.000 0.745 60 L CB -1.613 40.417 42.059 -0.048 0.000 0.898 60 L HN -0.037 nan 8.230 nan 0.000 0.433 61 H N -0.476 118.536 119.070 -0.097 0.000 2.319 61 H HA -0.117 4.295 4.556 -0.241 0.000 0.299 61 H C 2.143 177.378 175.328 -0.155 0.000 1.092 61 H CA 2.011 57.990 56.048 -0.115 0.000 1.302 61 H CB -0.214 29.490 29.762 -0.096 0.000 1.373 61 H HN 0.487 nan 8.280 nan 0.000 0.497 62 A N 0.511 123.310 122.820 -0.035 0.000 1.883 62 A HA -0.226 3.950 4.320 -0.241 0.000 0.217 62 A C 2.390 179.905 177.584 -0.114 0.000 1.186 62 A CA 1.861 53.838 52.037 -0.100 0.000 0.624 62 A CB -0.673 18.289 19.000 -0.063 0.000 0.822 62 A HN 0.486 nan 8.150 nan 0.000 0.444 63 R N -0.840 119.607 120.500 -0.088 0.000 2.073 63 R HA -0.127 4.068 4.340 -0.241 0.000 0.234 63 R C 2.167 178.411 176.300 -0.092 0.000 1.134 63 R CA 2.152 58.208 56.100 -0.074 0.000 0.952 63 R CB -0.756 29.508 30.300 -0.061 0.000 0.850 63 R HN 0.463 nan 8.270 nan 0.000 0.433 64 T N 1.661 116.136 114.554 -0.132 0.000 2.720 64 T HA -0.159 4.046 4.350 -0.241 0.000 0.268 64 T C 1.821 176.425 174.700 -0.160 0.000 1.037 64 T CA 1.619 63.628 62.100 -0.152 0.000 1.144 64 T CB -0.184 68.552 68.868 -0.220 0.000 0.864 64 T HN 0.167 nan 8.240 nan 0.000 0.444 65 L N 0.730 121.813 121.223 -0.233 0.000 1.976 65 L HA -0.100 4.095 4.340 -0.241 0.000 0.209 65 L C 3.081 179.951 176.870 0.000 0.000 1.071 65 L CA 1.390 56.110 54.840 -0.200 0.000 0.746 65 L CB -0.740 41.059 42.059 -0.433 0.000 0.890 65 L HN 0.237 nan 8.230 nan 0.000 0.432 66 A N -0.302 122.503 122.820 -0.024 0.000 1.986 66 A HA -0.252 3.923 4.320 -0.241 0.000 0.220 66 A C 2.093 179.698 177.584 0.034 0.000 1.171 66 A CA 1.877 53.938 52.037 0.039 0.000 0.640 66 A CB -0.536 18.467 19.000 0.004 0.000 0.811 66 A HN 0.520 nan 8.150 nan 0.000 0.451 67 E N -0.682 119.517 120.200 -0.002 0.000 2.418 67 E HA -0.091 4.114 4.350 -0.241 0.000 0.197 67 E C 1.870 178.469 176.600 -0.001 0.000 1.026 67 E CA 1.083 57.479 56.400 -0.007 0.000 0.862 67 E CB -0.229 29.456 29.700 -0.025 0.000 0.799 67 E HN 0.872 nan 8.360 nan 0.000 0.518 68 T N -2.620 111.943 114.554 0.015 0.000 3.113 68 T HA 0.045 4.250 4.350 -0.241 0.000 0.263 68 T C 1.698 176.391 174.700 -0.013 0.000 1.143 68 T CA 0.515 62.618 62.100 0.006 0.000 1.090 68 T CB -0.057 68.830 68.868 0.031 0.000 0.922 68 T HN 0.239 nan 8.240 nan 0.000 0.521 69 G N 1.958 110.762 108.800 0.007 0.000 2.200 69 G HA2 -0.352 3.463 3.960 -0.241 0.000 0.267 69 G HA3 -0.352 3.463 3.960 -0.241 0.000 0.267 69 G C 0.966 175.830 174.900 -0.059 0.000 0.993 69 G CA 0.559 45.654 45.100 -0.008 0.000 0.701 69 G HN 0.591 nan 8.290 nan 0.000 0.524 70 R N -1.359 119.058 120.500 -0.138 0.000 2.300 70 R HA 0.243 4.438 4.340 -0.241 0.000 0.199 70 R C -0.154 175.785 176.300 -0.602 0.000 0.920 70 R CA 0.385 56.253 56.100 -0.387 0.000 1.046 70 R CB 0.356 30.325 30.300 -0.552 0.000 0.984 70 R HN 0.511 nan 8.270 nan 0.000 0.493 71 Y N -1.521 118.802 120.300 0.037 0.000 2.409 71 Y HA 0.321 4.727 4.550 -0.240 0.000 0.343 71 Y C 1.363 177.300 175.900 0.062 0.000 0.973 71 Y CA -0.897 57.241 58.100 0.063 0.000 1.064 71 Y CB 1.800 40.300 38.460 0.067 0.000 1.207 71 Y HN -0.093 nan 8.280 nan 0.000 0.452 72 G N 1.407 110.342 108.800 0.225 0.000 2.484 72 G HA2 0.318 4.133 3.960 -0.241 0.000 0.218 72 G HA3 0.318 4.133 3.960 -0.241 0.000 0.218 72 G C 0.227 175.230 174.900 0.172 0.000 1.130 72 G CA 0.906 46.108 45.100 0.170 0.000 0.784 72 G HN 0.806 nan 8.290 nan 0.000 0.543 73 A N -1.845 121.100 122.820 0.208 0.000 2.566 73 A HA 0.647 4.822 4.320 -0.241 0.000 0.290 73 A C -1.817 175.836 177.584 0.115 0.000 1.071 73 A CA -0.412 51.712 52.037 0.144 0.000 0.658 73 A CB 1.156 20.236 19.000 0.134 0.000 1.285 73 A HN 0.565 nan 8.150 nan 0.000 0.427 74 V N 0.306 120.243 119.914 0.038 0.000 2.760 74 V HA 0.687 4.662 4.120 -0.241 0.000 0.309 74 V C -1.012 175.042 176.094 -0.067 0.000 1.077 74 V CA -0.480 61.797 62.300 -0.039 0.000 0.910 74 V CB 1.598 33.373 31.823 -0.080 0.000 1.008 74 V HN 0.998 nan 8.190 nan 0.000 0.424 75 L N 3.093 124.237 121.223 -0.132 0.000 2.329 75 L HA 0.961 5.156 4.340 -0.241 0.000 0.279 75 L C 0.317 177.084 176.870 -0.173 0.000 1.014 75 L CA 0.244 54.948 54.840 -0.226 0.000 0.814 75 L CB 1.715 43.446 42.059 -0.547 0.000 1.257 75 L HN 0.812 nan 8.230 nan 0.000 0.424 76 G N 1.591 110.309 108.800 -0.136 0.000 2.470 76 G HA2 0.568 4.383 3.960 -0.241 0.000 0.320 76 G HA3 0.568 4.383 3.960 -0.241 0.000 0.320 76 G C -1.217 173.636 174.900 -0.078 0.000 1.245 76 G CA -0.330 44.721 45.100 -0.080 0.000 0.935 76 G HN 0.640 nan 8.290 nan 0.000 0.476 77 T N -0.474 114.059 114.554 -0.034 0.000 3.032 77 T HA 0.774 4.980 4.350 -0.241 0.000 0.312 77 T C -0.615 174.154 174.700 0.114 0.000 1.078 77 T CA 0.313 62.422 62.100 0.015 0.000 1.028 77 T CB 1.247 70.097 68.868 -0.029 0.000 1.091 77 T HN 1.743 nan 8.240 nan 0.000 0.457 78 A N 3.635 126.574 122.820 0.198 0.000 2.586 78 A HA 0.728 4.903 4.320 -0.241 0.000 0.291 78 A C -2.045 175.775 177.584 0.393 0.000 1.062 78 A CA -0.796 51.394 52.037 0.255 0.000 0.666 78 A CB 1.020 20.112 19.000 0.152 0.000 1.281 78 A HN 0.898 nan 8.150 nan 0.000 0.421 79 F N 1.806 121.832 119.950 0.128 0.000 2.366 79 F HA 0.565 4.964 4.527 -0.213 0.000 0.366 79 F C -0.810 174.970 175.800 -0.034 0.000 1.096 79 F CA -0.650 57.349 58.000 -0.002 0.000 1.060 79 F CB 1.257 40.100 39.000 -0.262 0.000 1.282 79 F HN 0.344 nan 8.300 nan 0.000 0.450 80 V N 7.539 127.321 119.914 -0.221 0.000 2.311 80 V HA 0.411 4.386 4.120 -0.241 0.000 0.275 80 V C -0.247 175.560 176.094 -0.479 0.000 1.022 80 V CA -0.516 61.623 62.300 -0.268 0.000 0.830 80 V CB 0.966 32.720 31.823 -0.114 0.000 1.012 80 V HN 0.576 nan 8.190 nan 0.000 0.452 81 V N 2.178 121.756 119.914 -0.560 0.000 3.155 81 V HA 0.699 4.674 4.120 -0.241 0.000 0.313 81 V C -0.290 175.386 176.094 -0.697 0.000 1.162 81 V CA -1.027 60.842 62.300 -0.719 0.000 1.048 81 V CB 2.410 33.771 31.823 -0.771 0.000 1.092 81 V HN 0.624 nan 8.190 nan 0.000 0.447 82 N N 1.405 119.587 118.700 -0.863 0.000 2.469 82 N HA 0.360 4.955 4.740 -0.241 0.000 0.239 82 N C 0.859 176.239 175.510 -0.216 0.000 1.053 82 N CA 0.453 53.172 53.050 -0.551 0.000 0.937 82 N CB 1.178 39.397 38.487 -0.447 0.000 1.163 82 N HN 1.095 nan 8.380 nan 0.000 0.509 83 G N 1.327 110.080 108.800 -0.079 0.000 2.920 83 G HA2 0.176 3.992 3.960 -0.241 0.000 0.208 83 G HA3 0.176 3.992 3.960 -0.241 0.000 0.208 83 G C 0.976 175.819 174.900 -0.095 0.000 1.159 83 G CA 0.217 45.307 45.100 -0.015 0.000 0.784 83 G HN 0.897 nan 8.290 nan 0.000 0.535 84 G N -0.389 108.339 108.800 -0.122 0.000 2.179 84 G HA2 -0.295 3.520 3.960 -0.241 0.000 0.260 84 G HA3 -0.295 3.520 3.960 -0.241 0.000 0.260 84 G C 0.980 175.795 174.900 -0.142 0.000 0.977 84 G CA 0.594 45.604 45.100 -0.150 0.000 0.641 84 G HN 0.482 nan 8.290 nan 0.000 0.533 85 I N -1.989 118.483 120.570 -0.164 0.000 4.033 85 I HA 0.329 4.354 4.170 -0.241 0.000 0.296 85 I C 0.707 176.539 176.117 -0.476 0.000 1.210 85 I CA -0.014 61.068 61.300 -0.363 0.000 1.341 85 I CB 0.371 38.055 38.000 -0.527 0.000 1.369 85 I HN 0.116 nan 8.210 nan 0.000 0.453 86 Y N 0.762 121.080 120.300 0.030 0.000 2.562 86 Y HA 0.519 4.924 4.550 -0.243 0.000 0.343 86 Y C 0.069 176.007 175.900 0.064 0.000 1.025 86 Y CA -1.097 57.029 58.100 0.044 0.000 1.082 86 Y CB 0.949 39.432 38.460 0.038 0.000 1.264 86 Y HN -0.222 nan 8.280 nan 0.000 0.478 87 R N 2.388 123.037 120.500 0.250 0.000 2.347 87 R HA 0.084 4.279 4.340 -0.241 0.000 0.304 87 R C 0.544 176.897 176.300 0.089 0.000 1.072 87 R CA -0.272 55.908 56.100 0.134 0.000 0.980 87 R CB 0.323 30.695 30.300 0.120 0.000 0.986 87 R HN 0.853 nan 8.270 nan 0.000 0.448 88 H N 1.658 120.671 119.070 -0.094 0.000 2.562 88 H HA 0.074 4.485 4.556 -0.240 0.000 0.267 88 H C 0.459 175.661 175.328 -0.210 0.000 0.959 88 H CA 0.220 56.186 56.048 -0.136 0.000 1.204 88 H CB 0.317 29.987 29.762 -0.153 0.000 1.430 88 H HN 0.521 nan 8.280 nan 0.000 0.545 89 E N 1.435 121.104 120.200 -0.885 0.000 2.048 89 E HA -0.183 4.022 4.350 -0.241 0.000 0.202 89 E C 1.849 178.150 176.600 -0.500 0.000 1.021 89 E CA 2.340 58.270 56.400 -0.783 0.000 0.825 89 E CB -0.684 28.458 29.700 -0.930 0.000 0.756 89 E HN 0.440 nan 8.360 nan 0.000 0.454 90 F N 0.231 120.092 119.950 -0.148 0.000 2.043 90 F HA -0.299 4.084 4.527 -0.241 0.000 0.297 90 F C 2.423 178.178 175.800 -0.076 0.000 1.118 90 F CA 1.042 58.983 58.000 -0.098 0.000 1.202 90 F CB -1.082 37.858 39.000 -0.100 0.000 0.965 90 F HN -0.083 nan 8.300 nan 0.000 0.482 91 V N 0.328 120.273 119.914 0.051 0.000 2.233 91 V HA -0.348 3.627 4.120 -0.241 0.000 0.247 91 V C 2.642 178.760 176.094 0.039 0.000 1.050 91 V CA 1.947 64.252 62.300 0.008 0.000 1.010 91 V CB -1.421 30.334 31.823 -0.114 0.000 0.637 91 V HN 0.432 nan 8.190 nan 0.000 0.444 92 A N -0.613 122.192 122.820 -0.024 0.000 1.917 92 A HA -0.308 3.867 4.320 -0.241 0.000 0.219 92 A C 2.573 180.151 177.584 -0.009 0.000 1.182 92 A CA 2.683 54.708 52.037 -0.020 0.000 0.633 92 A CB -0.899 18.077 19.000 -0.040 0.000 0.819 92 A HN 0.524 nan 8.150 nan 0.000 0.448 93 S N -0.655 115.029 115.700 -0.027 0.000 2.355 93 S HA 0.021 4.346 4.470 -0.241 0.000 0.222 93 S C 2.192 176.816 174.600 0.041 0.000 1.031 93 S CA 1.474 59.669 58.200 -0.007 0.000 0.993 93 S CB -0.526 62.660 63.200 -0.024 0.000 0.859 93 S HN 0.900 nan 8.310 nan 0.000 0.453 94 A N 0.604 123.480 122.820 0.093 0.000 1.978 94 A HA -0.005 4.170 4.320 -0.241 0.000 0.220 94 A C 2.218 179.855 177.584 0.089 0.000 1.170 94 A CA 1.800 53.915 52.037 0.131 0.000 0.636 94 A CB -0.731 18.437 19.000 0.279 0.000 0.810 94 A HN 0.492 nan 8.150 nan 0.000 0.448 95 V N -0.878 119.087 119.914 0.085 0.000 2.649 95 V HA -0.104 3.872 4.120 -0.241 0.000 0.248 95 V C 2.219 178.319 176.094 0.010 0.000 1.054 95 V CA 1.300 63.622 62.300 0.037 0.000 1.073 95 V CB -0.475 31.380 31.823 0.052 0.000 0.699 95 V HN 0.452 nan 8.190 nan 0.000 0.463 96 I N 0.488 121.065 120.570 0.011 0.000 2.353 96 I HA -0.143 3.882 4.170 -0.241 0.000 0.248 96 I C 2.106 178.222 176.117 -0.002 0.000 1.119 96 I CA 1.437 62.737 61.300 -0.000 0.000 1.417 96 I CB -0.490 37.508 38.000 -0.004 0.000 1.078 96 I HN 0.280 nan 8.210 nan 0.000 0.421 97 D N 0.083 120.485 120.400 0.004 0.000 2.149 97 D HA -0.082 4.414 4.640 -0.241 0.000 0.201 97 D C 2.265 178.562 176.300 -0.006 0.000 0.972 97 D CA 1.380 55.381 54.000 0.002 0.000 0.835 97 D CB -0.467 40.340 40.800 0.011 0.000 0.966 97 D HN 0.395 nan 8.370 nan 0.000 0.476 98 G N 1.136 109.930 108.800 -0.010 0.000 2.446 98 G HA2 -0.267 3.548 3.960 -0.241 0.000 0.217 98 G HA3 -0.267 3.548 3.960 -0.241 0.000 0.217 98 G C 1.684 176.565 174.900 -0.032 0.000 1.168 98 G CA 0.615 45.697 45.100 -0.030 0.000 0.771 98 G HN 0.192 nan 8.290 nan 0.000 0.551 99 M N -0.636 118.948 119.600 -0.027 0.000 2.159 99 M HA 0.011 4.347 4.480 -0.241 0.000 0.263 99 M C 2.545 178.833 176.300 -0.021 0.000 1.063 99 M CA 1.319 56.603 55.300 -0.027 0.000 1.110 99 M CB -0.262 32.323 32.600 -0.026 0.000 1.374 99 M HN 0.318 nan 8.290 nan 0.000 0.411 100 M N 1.145 120.736 119.600 -0.015 0.000 2.086 100 M HA -0.200 4.135 4.480 -0.241 0.000 0.261 100 M C 1.788 178.082 176.300 -0.011 0.000 1.067 100 M CA 1.823 57.117 55.300 -0.011 0.000 1.116 100 M CB -0.858 31.738 32.600 -0.007 0.000 1.348 100 M HN 0.179 nan 8.290 nan 0.000 0.407 101 N N 0.038 118.729 118.700 -0.014 0.000 2.037 101 N HA -0.161 4.434 4.740 -0.241 0.000 0.196 101 N C 1.637 177.136 175.510 -0.018 0.000 1.034 101 N CA 2.171 55.212 53.050 -0.015 0.000 0.861 101 N CB -0.425 38.050 38.487 -0.019 0.000 1.039 101 N HN 0.338 nan 8.380 nan 0.000 0.427 102 V N 2.042 121.942 119.914 -0.024 0.000 2.343 102 V HA -0.242 3.733 4.120 -0.241 0.000 0.247 102 V C 2.630 178.713 176.094 -0.018 0.000 1.051 102 V CA 2.216 64.500 62.300 -0.026 0.000 1.036 102 V CB -0.702 31.100 31.823 -0.035 0.000 0.654 102 V HN 0.581 nan 8.190 nan 0.000 0.451 103 Q N -0.297 119.495 119.800 -0.014 0.000 2.172 103 Q HA -0.102 4.094 4.340 -0.241 0.000 0.200 103 Q C 2.160 178.159 176.000 -0.003 0.000 0.964 103 Q CA 1.569 57.369 55.803 -0.006 0.000 0.855 103 Q CB -0.369 28.366 28.738 -0.004 0.000 0.918 103 Q HN 0.530 nan 8.270 nan 0.000 0.444 104 L N 1.593 122.813 121.223 -0.005 0.000 2.093 104 L HA -0.113 4.082 4.340 -0.241 0.000 0.208 104 L C 2.811 179.679 176.870 -0.003 0.000 1.085 104 L CA 1.448 56.287 54.840 -0.002 0.000 0.755 104 L CB -0.377 41.680 42.059 -0.003 0.000 0.904 104 L HN 0.444 nan 8.230 nan 0.000 0.435 105 S N -1.516 114.181 115.700 -0.006 0.000 2.421 105 S HA -0.120 4.205 4.470 -0.241 0.000 0.224 105 S C 1.967 176.563 174.600 -0.006 0.000 1.035 105 S CA 0.941 59.137 58.200 -0.007 0.000 0.953 105 S CB -0.492 62.702 63.200 -0.011 0.000 0.810 105 S HN 0.497 nan 8.310 nan 0.000 0.497 106 T N -2.720 111.830 114.554 -0.006 0.000 3.067 106 T HA 0.423 4.629 4.350 -0.241 0.000 0.261 106 T C 1.786 176.488 174.700 0.004 0.000 1.110 106 T CA 1.000 63.098 62.100 -0.003 0.000 1.113 106 T CB -0.507 68.358 68.868 -0.006 0.000 0.917 106 T HN 1.273 nan 8.240 nan 0.000 0.499 107 G N 0.620 109.423 108.800 0.005 0.000 2.179 107 G HA2 -0.236 3.580 3.960 -0.241 0.000 0.260 107 G HA3 -0.236 3.580 3.960 -0.241 0.000 0.260 107 G C 0.088 174.998 174.900 0.017 0.000 0.977 107 G CA 0.066 45.172 45.100 0.010 0.000 0.641 107 G HN 0.733 nan 8.290 nan 0.000 0.533 108 V N 2.261 122.186 119.914 0.019 0.000 2.432 108 V HA 0.444 4.419 4.120 -0.241 0.000 0.275 108 V C -1.637 174.473 176.094 0.026 0.000 1.043 108 V CA -1.549 60.770 62.300 0.031 0.000 0.925 108 V CB 1.579 33.425 31.823 0.039 0.000 0.985 108 V HN 0.075 nan 8.190 nan 0.000 0.466 109 P HA 0.128 nan 4.420 nan 0.000 0.267 109 P C -0.842 176.469 177.300 0.019 0.000 1.205 109 P CA 0.178 63.295 63.100 0.028 0.000 0.765 109 P CB 0.530 32.255 31.700 0.041 0.000 0.828 110 V N 5.690 125.606 119.914 0.003 0.000 2.376 110 V HA 0.239 4.214 4.120 -0.241 0.000 0.287 110 V C 0.032 176.113 176.094 -0.021 0.000 1.015 110 V CA -0.550 61.742 62.300 -0.015 0.000 0.834 110 V CB 1.161 32.970 31.823 -0.024 0.000 1.001 110 V HN 0.339 nan 8.190 nan 0.000 0.428 111 L N 3.533 124.737 121.223 -0.031 0.000 2.350 111 L HA 0.536 4.731 4.340 -0.241 0.000 0.275 111 L C 0.624 177.453 176.870 -0.068 0.000 1.099 111 L CA 0.459 55.275 54.840 -0.040 0.000 0.808 111 L CB 1.600 43.640 42.059 -0.032 0.000 1.149 111 L HN 0.632 nan 8.230 nan 0.000 0.442 112 S N 1.595 117.261 115.700 -0.056 0.000 2.442 112 S HA 0.758 5.084 4.470 -0.241 0.000 0.297 112 S C 0.100 174.652 174.600 -0.080 0.000 1.131 112 S CA -0.214 57.950 58.200 -0.060 0.000 1.092 112 S CB 1.035 64.214 63.200 -0.034 0.000 0.998 112 S HN 0.707 nan 8.310 nan 0.000 0.478 113 A N 4.690 127.453 122.820 -0.095 0.000 2.806 113 A HA 0.488 4.663 4.320 -0.241 0.000 0.266 113 A C -0.614 176.942 177.584 -0.047 0.000 0.926 113 A CA -0.283 51.674 52.037 -0.134 0.000 1.068 113 A CB 0.321 19.194 19.000 -0.211 0.000 1.189 113 A HN 0.646 nan 8.150 nan 0.000 0.481 114 V N 2.509 122.424 119.914 0.001 0.000 2.304 114 V HA 0.338 4.314 4.120 -0.241 0.000 0.269 114 V C -0.626 175.517 176.094 0.081 0.000 1.036 114 V CA -0.316 62.024 62.300 0.066 0.000 0.840 114 V CB 0.848 32.692 31.823 0.035 0.000 1.036 114 V HN 0.431 nan 8.190 nan 0.000 0.466 115 L N 4.157 125.492 121.223 0.187 0.000 2.331 115 L HA 0.674 4.870 4.340 -0.241 0.000 0.275 115 L C 0.301 177.233 176.870 0.103 0.000 1.022 115 L CA -0.017 54.936 54.840 0.188 0.000 0.812 115 L CB 1.927 44.181 42.059 0.324 0.000 1.257 115 L HN 0.474 nan 8.230 nan 0.000 0.435 116 T N 3.432 117.984 114.554 -0.004 0.000 2.864 116 T HA 0.487 4.693 4.350 -0.241 0.000 0.299 116 T C -2.293 172.312 174.700 -0.159 0.000 1.011 116 T CA -0.874 61.132 62.100 -0.157 0.000 0.975 116 T CB 1.908 70.733 68.868 -0.071 0.000 0.962 116 T HN 0.409 nan 8.240 nan 0.000 0.448 117 P HA 0.330 nan 4.420 nan 0.000 0.279 117 P C 0.560 177.808 177.300 -0.087 0.000 1.252 117 P CA -0.468 62.567 63.100 -0.108 0.000 0.811 117 P CB 1.157 32.679 31.700 -0.296 0.000 1.035 118 H N 0.395 119.522 119.070 0.095 0.000 2.387 118 H HA 0.022 4.433 4.556 -0.242 0.000 0.299 118 H C 0.143 175.505 175.328 0.057 0.000 1.090 118 H CA 1.332 57.423 56.048 0.071 0.000 1.332 118 H CB 0.132 29.940 29.762 0.078 0.000 1.386 118 H HN 0.518 nan 8.280 nan 0.000 0.516 119 N N -1.171 117.665 118.700 0.227 0.000 2.264 119 N HA 0.227 4.822 4.740 -0.241 0.000 0.288 119 N C -1.883 173.732 175.510 0.176 0.000 1.094 119 N CA -0.579 52.563 53.050 0.154 0.000 0.817 119 N CB 2.477 41.035 38.487 0.118 0.000 1.604 119 N HN 0.039 nan 8.380 nan 0.000 0.473 120 Y N 0.831 121.047 120.300 -0.141 0.000 2.275 120 Y HA 0.267 4.672 4.550 -0.242 0.000 0.319 120 Y C -1.093 174.728 175.900 -0.132 0.000 1.204 120 Y CA -0.379 57.578 58.100 -0.237 0.000 1.136 120 Y CB 0.616 38.900 38.460 -0.293 0.000 1.228 120 Y HN 0.805 nan 8.280 nan 0.000 0.413 121 H N 4.511 122.923 119.070 -1.097 0.000 2.512 121 H HA 0.177 4.587 4.556 -0.243 0.000 0.276 121 H C -0.474 174.613 175.328 -0.402 0.000 1.126 121 H CA 0.044 55.741 56.048 -0.585 0.000 1.060 121 H CB 0.596 30.134 29.762 -0.375 0.000 1.646 121 H HN 0.721 nan 8.280 nan 0.000 0.571 122 D N 1.675 121.762 120.400 -0.521 0.000 2.772 122 D HA -0.143 4.352 4.640 -0.241 0.000 0.233 122 D C 0.033 176.322 176.300 -0.018 0.000 1.143 122 D CA 1.146 55.038 54.000 -0.180 0.000 0.700 122 D CB -1.289 39.485 40.800 -0.043 0.000 1.076 122 D HN 0.482 nan 8.370 nan 0.000 0.430 123 S N -2.149 113.588 115.700 0.062 0.000 2.578 123 S HA 0.772 5.097 4.470 -0.241 0.000 0.301 123 S C 1.459 176.148 174.600 0.148 0.000 1.091 123 S CA -0.241 58.035 58.200 0.127 0.000 1.032 123 S CB 2.538 65.866 63.200 0.212 0.000 1.064 123 S HN 0.134 nan 8.310 nan 0.000 0.508 124 A N 1.620 124.502 122.820 0.102 0.000 1.873 124 A HA -0.158 4.017 4.320 -0.241 0.000 0.218 124 A C 1.929 179.608 177.584 0.158 0.000 1.193 124 A CA 2.233 54.341 52.037 0.119 0.000 0.629 124 A CB -1.405 17.633 19.000 0.063 0.000 0.826 124 A HN 0.907 nan 8.150 nan 0.000 0.447 125 E N -0.291 119.957 120.200 0.079 0.000 2.065 125 E HA -0.235 3.970 4.350 -0.241 0.000 0.201 125 E C 1.775 178.421 176.600 0.077 0.000 1.016 125 E CA 2.128 58.536 56.400 0.014 0.000 0.818 125 E CB -0.704 28.912 29.700 -0.140 0.000 0.749 125 E HN 0.854 nan 8.360 nan 0.000 0.453 126 H N -1.062 118.137 119.070 0.214 0.000 2.293 126 H HA -0.089 4.321 4.556 -0.244 0.000 0.300 126 H C 2.220 177.955 175.328 0.678 0.000 1.082 126 H CA 1.775 58.070 56.048 0.411 0.000 1.308 126 H CB -0.193 29.686 29.762 0.194 0.000 1.375 126 H HN 0.270 nan 8.280 nan 0.000 0.495 127 H N 1.140 120.545 119.070 0.559 0.000 2.290 127 H HA -0.158 4.259 4.556 -0.231 0.000 0.298 127 H C 2.503 178.081 175.328 0.416 0.000 1.087 127 H CA 1.981 58.362 56.048 0.556 0.000 1.291 127 H CB 0.015 29.969 29.762 0.320 0.000 1.369 127 H HN 0.255 nan 8.280 nan 0.000 0.492 128 R N -0.498 120.194 120.500 0.321 0.000 2.081 128 R HA -0.170 4.025 4.340 -0.241 0.000 0.235 128 R C 2.512 178.929 176.300 0.194 0.000 1.131 128 R CA 1.736 57.964 56.100 0.213 0.000 0.960 128 R CB -0.616 29.789 30.300 0.175 0.000 0.856 128 R HN 0.290 nan 8.270 nan 0.000 0.436 129 F N 0.447 120.444 119.950 0.078 0.000 2.046 129 F HA -0.211 4.191 4.527 -0.209 0.000 0.297 129 F C 1.583 177.319 175.800 -0.107 0.000 1.123 129 F CA 1.847 59.802 58.000 -0.074 0.000 1.199 129 F CB -0.467 38.381 39.000 -0.253 0.000 0.972 129 F HN -0.014 nan 8.300 nan 0.000 0.474 130 F N -0.991 119.096 119.950 0.228 0.000 2.325 130 F HA -0.109 4.268 4.527 -0.250 0.000 0.299 130 F C 2.190 177.867 175.800 -0.206 0.000 1.090 130 F CA 1.144 59.148 58.000 0.007 0.000 1.392 130 F CB -0.938 38.015 39.000 -0.080 0.000 1.053 130 F HN 0.093 nan 8.300 nan 0.000 0.521 131 F N 1.469 121.302 119.950 -0.195 0.000 2.134 131 F HA -0.185 4.337 4.527 -0.008 0.000 0.299 131 F C 2.121 177.844 175.800 -0.129 0.000 1.097 131 F CA 1.795 59.638 58.000 -0.260 0.000 1.264 131 F CB -0.425 38.398 39.000 -0.296 0.000 1.001 131 F HN -0.028 nan 8.300 nan 0.000 0.479 132 E N -1.247 118.918 120.200 -0.057 0.000 2.046 132 E HA -0.226 3.979 4.350 -0.241 0.000 0.190 132 E C 2.186 178.654 176.600 -0.220 0.000 0.982 132 E CA 1.046 57.353 56.400 -0.155 0.000 0.800 132 E CB -0.562 29.077 29.700 -0.102 0.000 0.756 132 E HN 0.510 nan 8.360 nan 0.000 0.449 133 H N -0.259 118.591 119.070 -0.366 0.000 2.423 133 H HA -0.100 4.316 4.556 -0.235 0.000 0.297 133 H C 1.771 177.065 175.328 -0.057 0.000 1.075 133 H CA 0.972 56.840 56.048 -0.300 0.000 1.342 133 H CB 0.032 29.485 29.762 -0.515 0.000 1.395 133 H HN 0.124 nan 8.280 nan 0.000 0.530 134 F N 1.179 121.024 119.950 -0.174 0.000 2.202 134 F HA -0.207 4.153 4.527 -0.279 0.000 0.301 134 F C 2.984 178.655 175.800 -0.214 0.000 1.082 134 F CA 1.802 59.703 58.000 -0.164 0.000 1.313 134 F CB -0.781 38.097 39.000 -0.203 0.000 1.024 134 F HN 0.262 nan 8.300 nan 0.000 0.495 135 T N -2.232 112.245 114.554 -0.128 0.000 2.881 135 T HA -0.121 4.084 4.350 -0.241 0.000 0.270 135 T C 2.065 176.652 174.700 -0.187 0.000 1.068 135 T CA 1.605 63.611 62.100 -0.156 0.000 1.131 135 T CB -0.845 67.917 68.868 -0.176 0.000 0.871 135 T HN 0.052 nan 8.240 nan 0.000 0.479 136 V N 1.755 121.501 119.914 -0.279 0.000 2.307 136 V HA -0.086 3.889 4.120 -0.241 0.000 0.245 136 V C 2.890 178.822 176.094 -0.270 0.000 1.045 136 V CA 1.649 63.760 62.300 -0.315 0.000 1.024 136 V CB -0.490 31.009 31.823 -0.540 0.000 0.651 136 V HN 0.410 nan 8.190 nan 0.000 0.449 137 K N 0.858 121.064 120.400 -0.323 0.000 2.147 137 K HA -0.063 4.112 4.320 -0.241 0.000 0.205 137 K C 2.213 178.685 176.600 -0.213 0.000 1.049 137 K CA 1.442 57.561 56.287 -0.280 0.000 0.936 137 K CB -1.078 31.153 32.500 -0.448 0.000 0.722 137 K HN 0.533 nan 8.250 nan 0.000 0.446 138 G N 1.838 110.524 108.800 -0.190 0.000 2.408 138 G HA2 -0.275 3.541 3.960 -0.241 0.000 0.217 138 G HA3 -0.275 3.541 3.960 -0.241 0.000 0.217 138 G C 1.652 176.581 174.900 0.049 0.000 1.150 138 G CA 0.779 45.856 45.100 -0.038 0.000 0.776 138 G HN 0.344 nan 8.290 nan 0.000 0.542 139 K N 0.527 120.901 120.400 -0.043 0.000 2.032 139 K HA -0.120 4.055 4.320 -0.241 0.000 0.209 139 K C 2.352 178.926 176.600 -0.044 0.000 1.048 139 K CA 1.623 57.876 56.287 -0.058 0.000 0.927 139 K CB -0.194 32.252 32.500 -0.090 0.000 0.712 139 K HN 0.405 nan 8.250 nan 0.000 0.441 140 E N -0.028 120.141 120.200 -0.052 0.000 2.051 140 E HA -0.192 4.013 4.350 -0.241 0.000 0.192 140 E C 2.006 178.607 176.600 0.000 0.000 0.991 140 E CA 1.164 57.542 56.400 -0.038 0.000 0.799 140 E CB -0.169 29.500 29.700 -0.051 0.000 0.748 140 E HN 0.455 nan 8.360 nan 0.000 0.449 141 A N 1.379 124.219 122.820 0.034 0.000 1.940 141 A HA -0.151 4.024 4.320 -0.241 0.000 0.219 141 A C 2.357 180.100 177.584 0.265 0.000 1.176 141 A CA 1.724 53.822 52.037 0.102 0.000 0.631 141 A CB -0.614 18.403 19.000 0.029 0.000 0.814 141 A HN 0.303 nan 8.150 nan 0.000 0.446 142 A N -0.248 122.718 122.820 0.243 0.000 1.898 142 A HA -0.140 4.036 4.320 -0.241 0.000 0.216 142 A C 2.271 179.767 177.584 -0.147 0.000 1.181 142 A CA 1.361 53.331 52.037 -0.111 0.000 0.620 142 A CB -0.429 18.342 19.000 -0.382 0.000 0.819 142 A HN 0.514 nan 8.150 nan 0.000 0.442 143 R N -0.548 119.898 120.500 -0.089 0.000 2.075 143 R HA -0.037 4.158 4.340 -0.241 0.000 0.232 143 R C 2.490 178.756 176.300 -0.057 0.000 1.126 143 R CA 1.175 57.221 56.100 -0.089 0.000 0.963 143 R CB -0.574 29.689 30.300 -0.062 0.000 0.858 143 R HN 0.510 nan 8.270 nan 0.000 0.435 144 A N 1.021 123.830 122.820 -0.018 0.000 1.877 144 A HA -0.220 3.955 4.320 -0.241 0.000 0.216 144 A C 2.508 180.092 177.584 -0.001 0.000 1.186 144 A CA 1.603 53.638 52.037 -0.003 0.000 0.620 144 A CB -1.103 17.902 19.000 0.009 0.000 0.822 144 A HN 0.533 nan 8.150 nan 0.000 0.443 145 C N -0.827 118.484 119.300 0.018 0.000 2.413 145 C HA -0.111 4.204 4.460 -0.241 0.000 0.277 145 C C 2.668 177.614 174.990 -0.073 0.000 1.228 145 C CA 1.528 60.555 59.018 0.016 0.000 1.731 145 C CB -1.440 26.363 27.740 0.105 0.000 2.042 145 C HN 0.420 nan 8.230 nan 0.000 0.468 146 V N 0.767 120.561 119.914 -0.201 0.000 2.287 146 V HA -0.226 3.749 4.120 -0.241 0.000 0.248 146 V C 2.458 178.532 176.094 -0.033 0.000 1.053 146 V CA 2.595 64.763 62.300 -0.220 0.000 1.027 146 V CB -0.935 30.717 31.823 -0.285 0.000 0.646 146 V HN 0.609 nan 8.190 nan 0.000 0.447 147 E N -0.477 119.704 120.200 -0.031 0.000 2.058 147 E HA -0.249 3.957 4.350 -0.241 0.000 0.194 147 E C 2.099 178.711 176.600 0.021 0.000 0.997 147 E CA 1.602 58.003 56.400 0.002 0.000 0.801 147 E CB -0.268 29.428 29.700 -0.006 0.000 0.746 147 E HN 0.503 nan 8.360 nan 0.000 0.450 148 I N 0.890 121.472 120.570 0.020 0.000 2.226 148 I HA -0.242 3.783 4.170 -0.241 0.000 0.245 148 I C 1.864 178.009 176.117 0.047 0.000 1.100 148 I CA 1.358 62.676 61.300 0.030 0.000 1.374 148 I CB -0.137 37.881 38.000 0.029 0.000 1.057 148 I HN 0.106 nan 8.210 nan 0.000 0.413 149 L N 0.044 121.308 121.223 0.068 0.000 2.046 149 L HA -0.181 4.014 4.340 -0.241 0.000 0.208 149 L C 2.639 179.563 176.870 0.089 0.000 1.077 149 L CA 1.355 56.254 54.840 0.098 0.000 0.747 149 L CB -0.941 41.219 42.059 0.169 0.000 0.896 149 L HN 0.310 nan 8.230 nan 0.000 0.432 150 A N -0.043 122.830 122.820 0.088 0.000 1.933 150 A HA -0.172 4.003 4.320 -0.241 0.000 0.218 150 A C 2.507 180.120 177.584 0.047 0.000 1.175 150 A CA 1.758 53.838 52.037 0.072 0.000 0.628 150 A CB -0.605 18.436 19.000 0.068 0.000 0.814 150 A HN 0.420 nan 8.150 nan 0.000 0.444 151 A N -0.075 122.769 122.820 0.040 0.000 1.855 151 A HA -0.137 4.038 4.320 -0.241 0.000 0.215 151 A C 2.186 179.787 177.584 0.028 0.000 1.191 151 A CA 1.390 53.445 52.037 0.029 0.000 0.613 151 A CB -0.531 18.484 19.000 0.024 0.000 0.829 151 A HN 0.526 nan 8.150 nan 0.000 0.442 152 R N -0.398 120.122 120.500 0.033 0.000 2.154 152 R HA -0.162 4.033 4.340 -0.241 0.000 0.248 152 R C 1.991 178.307 176.300 0.028 0.000 1.155 152 R CA 1.365 57.484 56.100 0.030 0.000 0.979 152 R CB -0.333 29.989 30.300 0.037 0.000 0.869 152 R HN 0.509 nan 8.270 nan 0.000 0.452 153 E N 1.017 121.236 120.200 0.032 0.000 2.085 153 E HA -0.178 4.027 4.350 -0.241 0.000 0.194 153 E C 1.731 178.343 176.600 0.019 0.000 0.994 153 E CA 1.299 57.715 56.400 0.026 0.000 0.801 153 E CB -0.003 29.715 29.700 0.030 0.000 0.743 153 E HN 0.357 nan 8.360 nan 0.000 0.453 154 K N 0.239 120.651 120.400 0.020 0.000 2.283 154 K HA 0.001 4.177 4.320 -0.241 0.000 0.202 154 K C 0.893 177.500 176.600 0.013 0.000 1.048 154 K CA 0.240 56.536 56.287 0.015 0.000 0.948 154 K CB 0.002 32.511 32.500 0.015 0.000 0.742 154 K HN 0.129 nan 8.250 nan 0.000 0.458 155 I N 2.586 123.164 120.570 0.014 0.000 2.471 155 I HA -0.038 3.987 4.170 -0.241 0.000 0.294 155 I C 0.725 176.848 176.117 0.010 0.000 1.123 155 I CA -0.546 60.761 61.300 0.012 0.000 1.336 155 I CB 0.230 38.237 38.000 0.013 0.000 1.430 155 I HN 0.116 nan 8.210 nan 0.000 0.533 156 A N 0.000 122.825 122.820 0.008 0.000 2.254 156 A HA 0.000 4.175 4.320 -0.241 0.000 0.244 156 A CA 0.000 52.041 52.037 0.006 0.000 0.836 156 A CB 0.000 19.003 19.000 0.005 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486