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 3no3_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXKDNTKVIA HRGYWKTEGS AQNSIRSLER DATA SEQUENCE ASEIGAYGSE FDVHLTADNV LVVYHDNDIQ GKHIQSCTYD ELKDLQLSNG DATA SEQUENCE EKLPTLEQYL KRAKKLKNIR LIFELKSHDT PERNRDAARL SVQXVKRXKL DATA SEQUENCE AKRTDYISFN XDACKEFIRL CPKSEVSYLN GELSPXELKE LGFTGLDYHY DATA SEQUENCE KVLQSHPDWV KDCKVLGXTS NVWTVDDPKL XEEXIDXGVD FITTDLPEET DATA SEQUENCE QKILHSRAQ 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 0 G C 0.000 174.881 174.900 -0.032 0.000 0.946 0 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 23 D N 1.470 121.843 120.400 -0.045 0.000 2.389 23 D HA 0.108 4.751 4.640 0.005 0.000 0.247 23 D C 0.539 176.800 176.300 -0.064 0.000 1.128 23 D CA 0.331 54.300 54.000 -0.052 0.000 0.884 23 D CB 1.032 41.804 40.800 -0.046 0.000 1.194 23 D HN 0.713 nan 8.370 nan 0.000 0.441 24 N N 0.537 119.185 118.700 -0.087 0.000 2.535 24 N HA 0.199 4.943 4.740 0.005 0.000 0.294 24 N C -0.219 175.186 175.510 -0.176 0.000 1.408 24 N CA -0.629 52.349 53.050 -0.121 0.000 0.927 24 N CB 0.367 38.777 38.487 -0.127 0.000 1.276 24 N HN 0.145 nan 8.380 nan 0.000 0.505 25 T N 0.547 115.020 114.554 -0.136 0.000 2.771 25 T HA 0.443 4.796 4.350 0.005 0.000 0.281 25 T C -0.287 174.354 174.700 -0.098 0.000 0.982 25 T CA -0.249 61.764 62.100 -0.144 0.000 0.978 25 T CB 1.231 70.051 68.868 -0.082 0.000 0.930 25 T HN 0.387 nan 8.240 nan 0.000 0.447 26 K N 1.432 121.769 120.400 -0.105 0.000 2.295 26 K HA 0.764 5.087 4.320 0.005 0.000 0.239 26 K C -1.001 175.706 176.600 0.178 0.000 0.991 26 K CA -0.960 55.345 56.287 0.030 0.000 0.845 26 K CB 1.967 34.421 32.500 -0.077 0.000 1.197 26 K HN 0.254 nan 8.250 nan 0.000 0.441 27 V N 2.702 122.742 119.914 0.209 0.000 2.398 27 V HA 0.391 4.515 4.120 0.005 0.000 0.286 27 V C -0.372 175.854 176.094 0.221 0.000 1.026 27 V CA -0.724 61.682 62.300 0.177 0.000 0.868 27 V CB 1.075 32.955 31.823 0.095 0.000 0.982 27 V HN 0.571 nan 8.190 nan 0.000 0.443 28 I N 3.943 124.628 120.570 0.191 0.000 2.355 28 I HA 0.537 4.710 4.170 0.005 0.000 0.288 28 I C 0.657 176.866 176.117 0.153 0.000 0.999 28 I CA -0.514 60.884 61.300 0.163 0.000 1.163 28 I CB 1.706 39.783 38.000 0.129 0.000 1.316 28 I HN 0.690 nan 8.210 nan 0.000 0.454 29 A N 6.443 129.347 122.820 0.140 0.000 2.457 29 A HA 0.088 4.411 4.320 0.005 0.000 0.298 29 A C 0.231 177.973 177.584 0.264 0.000 1.288 29 A CA -0.127 52.011 52.037 0.168 0.000 0.956 29 A CB -0.524 18.559 19.000 0.138 0.000 1.135 29 A HN 0.803 nan 8.150 nan 0.000 0.535 30 H N 2.868 122.058 119.070 0.200 0.000 3.046 30 H HA 0.038 4.596 4.556 0.005 0.000 0.303 30 H C 0.415 175.930 175.328 0.312 0.000 1.002 30 H CA 0.678 56.858 56.048 0.219 0.000 1.460 30 H CB 0.059 29.971 29.762 0.249 0.000 1.493 30 H HN 0.892 nan 8.280 nan 0.000 0.559 31 R N 2.347 122.801 120.500 -0.077 0.000 3.875 31 R HA -0.221 4.122 4.340 0.005 0.000 0.321 31 R C 0.818 177.258 176.300 0.234 0.000 1.196 31 R CA 0.526 56.596 56.100 -0.050 0.000 0.868 31 R CB -1.963 28.124 30.300 -0.354 0.000 1.333 31 R HN 1.125 nan 8.270 nan 0.000 0.522 32 G N -0.180 108.801 108.800 0.301 0.000 2.796 32 G HA2 -0.355 3.609 3.960 0.005 0.000 0.226 32 G HA3 -0.355 3.609 3.960 0.005 0.000 0.226 32 G C -0.813 174.341 174.900 0.422 0.000 1.381 32 G CA 0.045 45.344 45.100 0.331 0.000 0.867 32 G HN 0.294 nan 8.290 nan 0.000 0.552 33 Y N 2.505 122.907 120.300 0.171 0.000 2.616 33 Y HA 0.416 4.969 4.550 0.006 0.000 0.350 33 Y C 1.605 177.581 175.900 0.127 0.000 1.119 33 Y CA -0.897 57.257 58.100 0.091 0.000 1.467 33 Y CB -0.538 37.943 38.460 0.035 0.000 1.287 33 Y HN 0.667 nan 8.280 nan 0.000 0.504 34 W N 3.587 124.999 121.300 0.187 0.000 2.907 34 W HA 0.248 4.911 4.660 0.005 0.000 0.271 34 W C -0.331 176.175 176.519 -0.022 0.000 1.253 34 W CA -0.211 57.157 57.345 0.039 0.000 1.501 34 W CB 0.000 29.493 29.460 0.056 0.000 1.047 34 W HN 0.291 nan 8.180 nan 0.000 0.610 35 K N 2.382 122.403 120.400 -0.632 0.000 2.751 35 K HA 0.213 4.536 4.320 0.005 0.000 0.252 35 K C -0.456 175.902 176.600 -0.403 0.000 1.277 35 K CA 0.340 56.283 56.287 -0.574 0.000 1.226 35 K CB 0.240 32.316 32.500 -0.706 0.000 1.658 35 K HN -0.163 nan 8.250 nan 0.000 0.303 36 T N -0.449 113.867 114.554 -0.397 0.000 2.885 36 T HA 0.023 4.376 4.350 0.005 0.000 0.322 36 T C -1.512 173.060 174.700 -0.214 0.000 1.387 36 T CA -0.767 61.080 62.100 -0.421 0.000 1.041 36 T CB 1.330 69.656 68.868 -0.903 0.000 1.287 36 T HN 0.460 nan 8.240 nan 0.000 0.491 37 E N 1.278 121.390 120.200 -0.147 0.000 2.652 37 E HA 0.247 4.600 4.350 0.005 0.000 0.255 37 E C 1.281 177.845 176.600 -0.060 0.000 0.952 37 E CA 1.653 58.007 56.400 -0.076 0.000 0.947 37 E CB -0.334 29.331 29.700 -0.058 0.000 0.912 37 E HN 1.089 nan 8.360 nan 0.000 0.489 38 G N 2.988 111.774 108.800 -0.024 0.000 2.184 38 G HA2 -0.319 3.644 3.960 0.005 0.000 0.264 38 G HA3 -0.319 3.644 3.960 0.005 0.000 0.264 38 G C 0.324 175.230 174.900 0.010 0.000 0.975 38 G CA 0.465 45.562 45.100 -0.006 0.000 0.642 38 G HN 0.646 nan 8.290 nan 0.000 0.536 39 S N -0.426 115.280 115.700 0.011 0.000 2.730 39 S HA 0.935 5.408 4.470 0.005 0.000 0.284 39 S C 0.209 174.886 174.600 0.129 0.000 1.153 39 S CA 0.850 59.082 58.200 0.053 0.000 0.995 39 S CB 1.501 64.705 63.200 0.007 0.000 1.058 39 S HN 1.938 nan 8.310 nan 0.000 0.552 40 A N 1.340 124.266 122.820 0.177 0.000 2.605 40 A HA 0.520 4.843 4.320 0.005 0.000 0.294 40 A C -1.353 176.313 177.584 0.138 0.000 1.062 40 A CA -0.753 51.378 52.037 0.156 0.000 0.682 40 A CB 0.861 19.915 19.000 0.089 0.000 1.278 40 A HN 0.764 nan 8.150 nan 0.000 0.410 41 Q N 1.580 121.327 119.800 -0.089 0.000 2.315 41 Q HA 0.131 4.475 4.340 0.005 0.000 0.289 41 Q C -0.167 175.763 176.000 -0.116 0.000 1.044 41 Q CA 0.395 56.012 55.803 -0.311 0.000 0.920 41 Q CB 0.159 28.461 28.738 -0.726 0.000 1.214 41 Q HN 0.643 nan 8.270 nan 0.000 0.392 42 N N 0.668 119.344 118.700 -0.039 0.000 2.740 42 N HA -0.161 4.582 4.740 0.005 0.000 0.248 42 N C -1.097 174.498 175.510 0.142 0.000 1.062 42 N CA 1.313 54.363 53.050 -0.001 0.000 0.704 42 N CB -1.101 37.303 38.487 -0.139 0.000 0.968 42 N HN 0.687 nan 8.380 nan 0.000 0.547 43 S N -1.613 114.248 115.700 0.269 0.000 2.689 43 S HA 0.626 5.099 4.470 0.005 0.000 0.306 43 S C 1.508 176.247 174.600 0.232 0.000 1.104 43 S CA -1.045 57.313 58.200 0.263 0.000 0.973 43 S CB 1.788 65.075 63.200 0.145 0.000 1.121 43 S HN -0.071 nan 8.310 nan 0.000 0.523 44 I N 0.673 121.292 120.570 0.083 0.000 2.226 44 I HA -0.099 4.074 4.170 0.005 0.000 0.245 44 I C 2.730 178.800 176.117 -0.078 0.000 1.100 44 I CA 1.556 62.786 61.300 -0.116 0.000 1.374 44 I CB -1.235 36.720 38.000 -0.074 0.000 1.057 44 I HN 0.786 nan 8.210 nan 0.000 0.413 45 R N 1.860 122.360 120.500 -0.001 0.000 2.081 45 R HA -0.152 4.191 4.340 0.005 0.000 0.235 45 R C 2.553 178.873 176.300 0.033 0.000 1.131 45 R CA 2.204 58.309 56.100 0.008 0.000 0.960 45 R CB -0.663 29.650 30.300 0.022 0.000 0.856 45 R HN 0.487 nan 8.270 nan 0.000 0.436 46 S N -0.032 115.722 115.700 0.090 0.000 2.383 46 S HA -0.122 4.351 4.470 0.005 0.000 0.227 46 S C 1.922 176.609 174.600 0.144 0.000 1.026 46 S CA 1.030 59.327 58.200 0.162 0.000 0.981 46 S CB -0.566 62.792 63.200 0.263 0.000 0.818 46 S HN 0.336 nan 8.310 nan 0.000 0.472 47 L N 1.978 123.231 121.223 0.050 0.000 2.017 47 L HA 0.014 4.357 4.340 0.005 0.000 0.208 47 L C 2.386 179.233 176.870 -0.038 0.000 1.073 47 L CA 1.986 56.798 54.840 -0.047 0.000 0.745 47 L CB -0.960 40.867 42.059 -0.387 0.000 0.894 47 L HN 0.337 nan 8.230 nan 0.000 0.432 48 E N -0.859 119.308 120.200 -0.055 0.000 2.077 48 E HA -0.200 4.153 4.350 0.005 0.000 0.193 48 E C 2.205 178.820 176.600 0.025 0.000 0.989 48 E CA 1.030 57.412 56.400 -0.031 0.000 0.800 48 E CB -0.122 29.555 29.700 -0.039 0.000 0.746 48 E HN 0.380 nan 8.360 nan 0.000 0.452 49 R N 0.370 120.908 120.500 0.062 0.000 2.092 49 R HA -0.020 4.323 4.340 0.005 0.000 0.231 49 R C 2.256 178.688 176.300 0.221 0.000 1.119 49 R CA 1.038 57.217 56.100 0.131 0.000 0.970 49 R CB -0.672 29.680 30.300 0.087 0.000 0.864 49 R HN 0.151 nan 8.270 nan 0.000 0.440 50 A N 0.720 123.659 122.820 0.198 0.000 1.883 50 A HA -0.215 4.108 4.320 0.005 0.000 0.217 50 A C 2.401 180.026 177.584 0.069 0.000 1.186 50 A CA 2.165 54.284 52.037 0.137 0.000 0.624 50 A CB -0.701 18.378 19.000 0.131 0.000 0.822 50 A HN 0.358 nan 8.150 nan 0.000 0.444 51 S N -0.786 114.942 115.700 0.046 0.000 2.356 51 S HA -0.235 4.239 4.470 0.005 0.000 0.223 51 S C 2.037 176.653 174.600 0.026 0.000 1.032 51 S CA 1.761 59.971 58.200 0.017 0.000 1.005 51 S CB -0.376 62.820 63.200 -0.007 0.000 0.867 51 S HN 0.668 nan 8.310 nan 0.000 0.449 52 E N 0.530 120.756 120.200 0.043 0.000 2.085 52 E HA -0.159 4.194 4.350 0.005 0.000 0.194 52 E C 1.924 178.553 176.600 0.049 0.000 0.994 52 E CA 1.592 58.019 56.400 0.044 0.000 0.801 52 E CB -0.330 29.401 29.700 0.052 0.000 0.743 52 E HN 0.867 nan 8.360 nan 0.000 0.453 53 I N -3.250 117.360 120.570 0.067 0.000 3.291 53 I HA 0.233 4.406 4.170 0.005 0.000 0.279 53 I C 1.237 177.358 176.117 0.007 0.000 1.294 53 I CA 0.715 62.033 61.300 0.031 0.000 1.428 53 I CB -0.139 37.857 38.000 -0.007 0.000 1.070 53 I HN 0.169 nan 8.210 nan 0.000 0.478 54 G N 1.722 110.532 108.800 0.017 0.000 2.198 54 G HA2 -0.220 3.743 3.960 0.005 0.000 0.257 54 G HA3 -0.220 3.743 3.960 0.005 0.000 0.257 54 G C 0.380 175.299 174.900 0.032 0.000 1.042 54 G CA 0.109 45.221 45.100 0.020 0.000 0.791 54 G HN 0.988 nan 8.290 nan 0.000 0.502 55 A N -0.916 121.919 122.820 0.026 0.000 2.483 55 A HA 0.550 4.874 4.320 0.005 0.000 0.238 55 A C 1.037 178.675 177.584 0.090 0.000 1.070 55 A CA 0.865 52.935 52.037 0.056 0.000 0.770 55 A CB 0.302 19.322 19.000 0.033 0.000 1.008 55 A HN 1.296 nan 8.150 nan 0.000 0.497 56 Y N 2.227 122.556 120.300 0.049 0.000 2.114 56 Y HA 0.081 4.633 4.550 0.003 0.000 0.282 56 Y C 1.203 177.120 175.900 0.029 0.000 1.165 56 Y CA 2.063 60.201 58.100 0.063 0.000 1.148 56 Y CB -0.235 38.303 38.460 0.130 0.000 0.972 56 Y HN 0.734 nan 8.280 nan 0.000 0.504 57 G N -1.184 107.629 108.800 0.021 0.000 2.672 57 G HA2 0.451 4.414 3.960 0.005 0.000 0.292 57 G HA3 0.451 4.414 3.960 0.005 0.000 0.292 57 G C -1.687 173.241 174.900 0.046 0.000 1.375 57 G CA -0.575 44.486 45.100 -0.066 0.000 0.890 57 G HN 0.094 nan 8.290 nan 0.000 0.476 58 S N -0.277 115.466 115.700 0.071 0.000 2.552 58 S HA 0.456 4.929 4.470 0.005 0.000 0.314 58 S C -0.599 174.139 174.600 0.230 0.000 1.099 58 S CA -0.629 57.674 58.200 0.170 0.000 1.070 58 S CB 1.357 64.671 63.200 0.191 0.000 0.998 58 S HN 0.563 nan 8.310 nan 0.000 0.474 59 E N 4.009 124.317 120.200 0.179 0.000 2.277 59 E HA 0.542 4.895 4.350 0.005 0.000 0.274 59 E C -1.239 175.437 176.600 0.126 0.000 1.022 59 E CA -0.391 56.036 56.400 0.045 0.000 0.853 59 E CB 0.912 30.632 29.700 0.033 0.000 1.086 59 E HN 0.575 nan 8.360 nan 0.000 0.397 60 F N 0.410 120.306 119.950 -0.090 0.000 2.668 60 F HA 0.482 5.012 4.527 0.004 0.000 0.309 60 F C -1.133 174.510 175.800 -0.262 0.000 1.117 60 F CA -1.172 56.697 58.000 -0.217 0.000 0.951 60 F CB 1.184 39.983 39.000 -0.334 0.000 1.323 60 F HN 0.052 nan 8.300 nan 0.000 0.451 61 D N 2.115 122.445 120.400 -0.116 0.000 2.217 61 D HA 0.552 5.195 4.640 0.005 0.000 0.243 61 D C -0.956 175.269 176.300 -0.125 0.000 1.054 61 D CA -0.299 53.616 54.000 -0.142 0.000 0.838 61 D CB 2.822 43.582 40.800 -0.066 0.000 1.162 61 D HN 0.426 nan 8.370 nan 0.000 0.472 62 V N 2.989 122.801 119.914 -0.169 0.000 2.540 62 V HA 0.294 4.417 4.120 0.005 0.000 0.302 62 V C -0.200 175.865 176.094 -0.049 0.000 1.035 62 V CA -0.727 61.521 62.300 -0.086 0.000 0.873 62 V CB 2.053 33.771 31.823 -0.176 0.000 0.992 62 V HN 0.521 nan 8.190 nan 0.000 0.428 63 H N 3.430 122.576 119.070 0.125 0.000 2.679 63 H HA 0.543 5.102 4.556 0.005 0.000 0.367 63 H C -1.110 174.356 175.328 0.230 0.000 1.162 63 H CA -0.816 55.347 56.048 0.192 0.000 1.181 63 H CB 2.945 32.730 29.762 0.038 0.000 1.693 63 H HN 0.423 nan 8.280 nan 0.000 0.538 64 L N 2.518 124.067 121.223 0.542 0.000 2.264 64 L HA 0.153 4.496 4.340 0.005 0.000 0.289 64 L C 0.778 177.781 176.870 0.222 0.000 1.044 64 L CA -0.287 54.727 54.840 0.291 0.000 0.807 64 L CB 0.906 43.049 42.059 0.139 0.000 1.192 64 L HN 0.770 nan 8.230 nan 0.000 0.425 65 T N 1.731 116.362 114.554 0.128 0.000 2.766 65 T HA 0.373 4.726 4.350 0.005 0.000 0.295 65 T C 1.434 176.181 174.700 0.077 0.000 1.024 65 T CA -0.037 62.112 62.100 0.081 0.000 1.018 65 T CB 0.849 69.777 68.868 0.099 0.000 1.002 65 T HN 0.733 nan 8.240 nan 0.000 0.532 66 A N 1.441 124.295 122.820 0.057 0.000 1.917 66 A HA -0.129 4.194 4.320 0.005 0.000 0.219 66 A C 1.818 179.433 177.584 0.052 0.000 1.182 66 A CA 1.878 53.949 52.037 0.056 0.000 0.633 66 A CB -1.008 18.018 19.000 0.045 0.000 0.819 66 A HN 0.997 nan 8.150 nan 0.000 0.448 67 D N -1.605 118.829 120.400 0.056 0.000 2.370 67 D HA 0.049 4.692 4.640 0.005 0.000 0.230 67 D C -0.280 176.047 176.300 0.045 0.000 1.143 67 D CA 0.044 54.074 54.000 0.051 0.000 0.834 67 D CB -0.841 39.995 40.800 0.060 0.000 0.944 67 D HN 0.261 nan 8.370 nan 0.000 0.504 68 N N -0.727 118.000 118.700 0.045 0.000 2.747 68 N HA -0.136 4.607 4.740 0.005 0.000 0.249 68 N C -0.974 174.547 175.510 0.018 0.000 1.107 68 N CA 0.534 53.602 53.050 0.030 0.000 0.707 68 N CB -1.861 36.635 38.487 0.015 0.000 1.054 68 N HN 0.237 nan 8.380 nan 0.000 0.555 69 V N 0.975 120.900 119.914 0.018 0.000 2.439 69 V HA 0.379 4.502 4.120 0.005 0.000 0.282 69 V C 0.951 177.043 176.094 -0.005 0.000 1.039 69 V CA -0.702 61.571 62.300 -0.045 0.000 0.913 69 V CB 1.745 33.476 31.823 -0.154 0.000 0.983 69 V HN 0.126 nan 8.190 nan 0.000 0.460 70 L N 6.132 127.353 121.223 -0.004 0.000 2.290 70 L HA 0.627 4.970 4.340 0.005 0.000 0.284 70 L C -0.067 176.812 176.870 0.015 0.000 1.078 70 L CA -0.225 54.650 54.840 0.060 0.000 0.815 70 L CB 1.392 43.520 42.059 0.114 0.000 1.162 70 L HN 0.650 nan 8.230 nan 0.000 0.435 71 V N 1.411 121.365 119.914 0.066 0.000 3.141 71 V HA 0.667 4.791 4.120 0.005 0.000 0.312 71 V C -0.546 175.590 176.094 0.070 0.000 1.157 71 V CA -0.793 61.541 62.300 0.056 0.000 1.041 71 V CB 2.294 34.176 31.823 0.098 0.000 1.071 71 V HN 0.307 nan 8.190 nan 0.000 0.441 72 V N 2.754 122.684 119.914 0.028 0.000 2.350 72 V HA 0.697 4.820 4.120 0.005 0.000 0.285 72 V C -0.964 175.206 176.094 0.126 0.000 1.014 72 V CA -0.175 62.095 62.300 -0.050 0.000 0.831 72 V CB 0.625 32.211 31.823 -0.395 0.000 1.000 72 V HN 0.961 nan 8.190 nan 0.000 0.433 73 Y N 2.668 122.986 120.300 0.030 0.000 2.522 73 Y HA 0.336 4.890 4.550 0.005 0.000 0.326 73 Y C 0.517 176.500 175.900 0.138 0.000 1.198 73 Y CA -0.780 57.352 58.100 0.053 0.000 1.112 73 Y CB 1.484 39.951 38.460 0.011 0.000 1.342 73 Y HN 0.690 nan 8.280 nan 0.000 0.460 74 H N 1.577 120.373 119.070 -0.456 0.000 2.294 74 H HA 0.108 4.667 4.556 0.005 0.000 0.306 74 H C -0.075 175.250 175.328 -0.006 0.000 1.065 74 H CA 2.082 57.982 56.048 -0.247 0.000 1.343 74 H CB 0.221 29.765 29.762 -0.363 0.000 1.396 74 H HN 0.615 nan 8.280 nan 0.000 0.506 75 D N 0.202 120.390 120.400 -0.354 0.000 2.362 75 D HA -0.035 4.608 4.640 0.005 0.000 0.242 75 D C 0.729 177.036 176.300 0.011 0.000 1.132 75 D CA -0.121 53.741 54.000 -0.230 0.000 0.907 75 D CB 0.716 41.520 40.800 0.005 0.000 1.195 75 D HN 0.438 nan 8.370 nan 0.000 0.429 76 N N 0.740 119.417 118.700 -0.037 0.000 2.396 76 N HA -0.062 4.681 4.740 0.005 0.000 0.180 76 N C -0.312 175.125 175.510 -0.122 0.000 1.028 76 N CA 0.917 53.936 53.050 -0.053 0.000 0.893 76 N CB 0.373 38.890 38.487 0.051 0.000 0.967 76 N HN 0.459 nan 8.380 nan 0.000 0.440 77 D N 0.237 120.623 120.400 -0.023 0.000 2.646 77 D HA 0.309 4.952 4.640 0.005 0.000 0.245 77 D C -0.542 175.739 176.300 -0.031 0.000 1.099 77 D CA -0.361 53.621 54.000 -0.029 0.000 0.849 77 D CB 2.642 43.458 40.800 0.027 0.000 1.448 77 D HN -0.064 nan 8.370 nan 0.000 0.489 78 I N 1.368 121.844 120.570 -0.157 0.000 2.439 78 I HA 0.059 4.233 4.170 0.005 0.000 0.285 78 I C -0.379 175.642 176.117 -0.160 0.000 1.021 78 I CA -0.203 60.943 61.300 -0.257 0.000 1.091 78 I CB 0.522 38.090 38.000 -0.720 0.000 1.242 78 I HN 0.426 nan 8.210 nan 0.000 0.439 79 Q N 5.255 125.007 119.800 -0.081 0.000 2.453 79 Q HA -0.223 4.120 4.340 0.005 0.000 0.294 79 Q C 0.926 176.895 176.000 -0.052 0.000 1.295 79 Q CA 0.958 56.727 55.803 -0.058 0.000 0.853 79 Q CB -1.517 27.176 28.738 -0.074 0.000 1.193 79 Q HN 1.285 nan 8.270 nan 0.000 0.461 80 G N -0.865 107.913 108.800 -0.037 0.000 2.179 80 G HA2 -0.331 3.632 3.960 0.005 0.000 0.260 80 G HA3 -0.331 3.632 3.960 0.005 0.000 0.260 80 G C -0.044 174.839 174.900 -0.028 0.000 0.977 80 G CA 0.478 45.562 45.100 -0.026 0.000 0.641 80 G HN 0.240 nan 8.290 nan 0.000 0.533 81 K N 0.789 121.157 120.400 -0.053 0.000 2.235 81 K HA 0.294 4.617 4.320 0.005 0.000 0.266 81 K C -0.529 176.044 176.600 -0.045 0.000 0.980 81 K CA -0.772 55.483 56.287 -0.054 0.000 0.849 81 K CB 1.317 33.758 32.500 -0.098 0.000 1.098 81 K HN 0.410 nan 8.250 nan 0.000 0.445 82 H N 5.314 124.327 119.070 -0.094 0.000 2.782 82 H HA 0.120 4.679 4.556 0.005 0.000 0.285 82 H C 0.871 176.128 175.328 -0.118 0.000 1.093 82 H CA -0.096 55.891 56.048 -0.102 0.000 1.410 82 H CB 0.521 30.241 29.762 -0.069 0.000 1.439 82 H HN 0.640 nan 8.280 nan 0.000 0.469 83 I N 3.592 123.824 120.570 -0.563 0.000 2.226 83 I HA -0.310 3.863 4.170 0.005 0.000 0.245 83 I C 2.217 178.112 176.117 -0.371 0.000 1.100 83 I CA 1.238 62.272 61.300 -0.444 0.000 1.374 83 I CB -0.073 37.577 38.000 -0.583 0.000 1.057 83 I HN 0.673 nan 8.210 nan 0.000 0.413 84 Q N 0.032 119.495 119.800 -0.563 0.000 2.369 84 Q HA -0.103 4.240 4.340 0.005 0.000 0.206 84 Q C 1.893 177.862 176.000 -0.052 0.000 0.963 84 Q CA 1.516 57.177 55.803 -0.236 0.000 0.894 84 Q CB 0.017 28.640 28.738 -0.192 0.000 0.965 84 Q HN 0.570 nan 8.270 nan 0.000 0.475 85 S N -1.895 113.797 115.700 -0.014 0.000 2.539 85 S HA 0.176 4.649 4.470 0.005 0.000 0.221 85 S C 0.482 175.115 174.600 0.056 0.000 0.987 85 S CA -0.714 57.557 58.200 0.120 0.000 0.929 85 S CB 0.259 63.616 63.200 0.262 0.000 0.832 85 S HN 0.127 nan 8.310 nan 0.000 0.492 86 C N 3.352 122.651 119.300 -0.002 0.000 2.365 86 C HA 0.769 5.232 4.460 0.005 0.000 0.349 86 C C 1.114 176.106 174.990 0.003 0.000 1.191 86 C CA -0.590 58.422 59.018 -0.011 0.000 2.114 86 C CB 1.162 28.872 27.740 -0.049 0.000 2.367 86 C HN 0.675 nan 8.230 nan 0.000 0.530 87 T N -0.195 114.363 114.554 0.006 0.000 2.868 87 T HA 0.105 4.458 4.350 0.005 0.000 0.292 87 T C 0.741 175.465 174.700 0.040 0.000 1.028 87 T CA -0.082 62.038 62.100 0.034 0.000 1.059 87 T CB 0.339 69.222 68.868 0.024 0.000 0.991 87 T HN 0.690 nan 8.240 nan 0.000 0.531 88 Y N 1.351 121.639 120.300 -0.021 0.000 2.207 88 Y HA -0.150 4.403 4.550 0.005 0.000 0.287 88 Y C 1.895 177.778 175.900 -0.028 0.000 1.156 88 Y CA 2.026 60.111 58.100 -0.025 0.000 1.182 88 Y CB -0.664 37.790 38.460 -0.010 0.000 0.979 88 Y HN 0.733 nan 8.280 nan 0.000 0.521 89 D N 0.215 120.506 120.400 -0.182 0.000 2.149 89 D HA -0.177 4.466 4.640 0.005 0.000 0.198 89 D C 1.951 178.117 176.300 -0.224 0.000 0.990 89 D CA 1.679 55.539 54.000 -0.233 0.000 0.839 89 D CB -0.209 40.540 40.800 -0.085 0.000 0.948 89 D HN 0.588 nan 8.370 nan 0.000 0.460 90 E N -0.337 119.769 120.200 -0.157 0.000 2.153 90 E HA -0.081 4.272 4.350 0.005 0.000 0.194 90 E C 1.914 178.408 176.600 -0.177 0.000 0.988 90 E CA 0.517 56.836 56.400 -0.134 0.000 0.811 90 E CB 0.091 29.738 29.700 -0.089 0.000 0.746 90 E HN 0.318 nan 8.360 nan 0.000 0.466 91 L N 0.589 121.667 121.223 -0.241 0.000 2.513 91 L HA 0.047 4.390 4.340 0.005 0.000 0.222 91 L C 2.252 178.942 176.870 -0.299 0.000 1.096 91 L CA 0.155 54.852 54.840 -0.238 0.000 0.857 91 L CB -0.091 41.864 42.059 -0.173 0.000 1.026 91 L HN 0.036 nan 8.230 nan 0.000 0.469 92 K N -0.564 119.537 120.400 -0.499 0.000 2.211 92 K HA -0.119 4.204 4.320 0.005 0.000 0.203 92 K C 0.536 177.002 176.600 -0.223 0.000 1.050 92 K CA 1.352 57.310 56.287 -0.550 0.000 0.945 92 K CB -0.058 31.922 32.500 -0.866 0.000 0.732 92 K HN 0.173 nan 8.250 nan 0.000 0.451 93 D N 1.017 121.308 120.400 -0.181 0.000 2.349 93 D HA 0.148 4.791 4.640 0.005 0.000 0.214 93 D C 0.294 176.542 176.300 -0.086 0.000 1.063 93 D CA 0.001 53.938 54.000 -0.105 0.000 0.847 93 D CB 0.209 40.954 40.800 -0.092 0.000 0.933 93 D HN 0.166 nan 8.370 nan 0.000 0.513 94 L N 1.244 122.402 121.223 -0.108 0.000 2.456 94 L HA 0.100 4.443 4.340 0.005 0.000 0.272 94 L C 0.771 177.601 176.870 -0.067 0.000 1.189 94 L CA 0.254 55.035 54.840 -0.100 0.000 0.846 94 L CB 0.487 42.456 42.059 -0.149 0.000 1.111 94 L HN -0.250 nan 8.230 nan 0.000 0.475 95 Q N 2.521 122.296 119.800 -0.042 0.000 2.266 95 Q HA 0.560 4.903 4.340 0.005 0.000 0.261 95 Q C -0.656 175.356 176.000 0.020 0.000 0.985 95 Q CA -0.801 54.998 55.803 -0.006 0.000 0.873 95 Q CB 2.488 31.226 28.738 0.000 0.000 1.306 95 Q HN 0.475 nan 8.270 nan 0.000 0.447 96 L N 0.373 121.629 121.223 0.055 0.000 2.479 96 L HA 0.137 4.480 4.340 0.005 0.000 0.249 96 L C 1.668 178.580 176.870 0.071 0.000 1.178 96 L CA -0.110 54.787 54.840 0.096 0.000 0.811 96 L CB 0.419 42.544 42.059 0.110 0.000 1.187 96 L HN 0.844 nan 8.230 nan 0.000 0.480 97 S N -0.049 115.694 115.700 0.073 0.000 2.440 97 S HA -0.166 4.307 4.470 0.005 0.000 0.238 97 S C 1.078 175.711 174.600 0.055 0.000 1.010 97 S CA 1.271 59.506 58.200 0.059 0.000 0.972 97 S CB -0.555 62.678 63.200 0.055 0.000 0.774 97 S HN 0.858 nan 8.310 nan 0.000 0.501 98 N N 0.645 119.380 118.700 0.057 0.000 2.235 98 N HA 0.271 5.014 4.740 0.005 0.000 0.209 98 N C 1.161 176.693 175.510 0.037 0.000 1.122 98 N CA 0.460 53.539 53.050 0.048 0.000 0.845 98 N CB -0.220 38.298 38.487 0.051 0.000 1.004 98 N HN 0.571 nan 8.380 nan 0.000 0.499 99 G N -0.126 108.696 108.800 0.036 0.000 2.205 99 G HA2 -0.313 3.650 3.960 0.005 0.000 0.261 99 G HA3 -0.313 3.650 3.960 0.005 0.000 0.261 99 G C -0.217 174.700 174.900 0.028 0.000 0.980 99 G CA 0.217 45.333 45.100 0.027 0.000 0.632 99 G HN 0.507 nan 8.290 nan 0.000 0.533 100 E N 0.866 121.089 120.200 0.039 0.000 2.418 100 E HA 0.319 4.673 4.350 0.005 0.000 0.261 100 E C 0.579 177.204 176.600 0.042 0.000 1.070 100 E CA 0.070 56.495 56.400 0.042 0.000 0.931 100 E CB 0.527 30.262 29.700 0.059 0.000 0.954 100 E HN 0.331 nan 8.360 nan 0.000 0.439 101 K N 1.342 121.765 120.400 0.039 0.000 2.258 101 K HA 0.073 4.397 4.320 0.005 0.000 0.264 101 K C -0.138 176.497 176.600 0.058 0.000 1.007 101 K CA -0.629 55.679 56.287 0.035 0.000 0.941 101 K CB 0.420 32.940 32.500 0.034 0.000 0.966 101 K HN 0.260 nan 8.250 nan 0.000 0.480 102 L N 4.735 125.984 121.223 0.042 0.000 2.667 102 L HA -0.024 4.319 4.340 0.005 0.000 0.278 102 L C -2.357 174.581 176.870 0.115 0.000 1.217 102 L CA -0.423 54.455 54.840 0.063 0.000 0.935 102 L CB -0.197 41.867 42.059 0.009 0.000 1.193 102 L HN 0.411 nan 8.230 nan 0.000 0.493 103 P HA 0.260 nan 4.420 nan 0.000 0.279 103 P C -0.891 176.459 177.300 0.084 0.000 1.239 103 P CA -0.497 62.676 63.100 0.122 0.000 0.789 103 P CB 0.737 32.545 31.700 0.181 0.000 0.933 104 T N 0.228 114.814 114.554 0.053 0.000 2.868 104 T HA 0.085 4.438 4.350 0.005 0.000 0.292 104 T C 1.115 175.811 174.700 -0.006 0.000 1.028 104 T CA -0.551 61.526 62.100 -0.038 0.000 1.059 104 T CB 0.340 69.123 68.868 -0.141 0.000 0.991 104 T HN 0.167 nan 8.240 nan 0.000 0.531 105 L N 0.801 122.011 121.223 -0.022 0.000 2.046 105 L HA -0.012 4.332 4.340 0.005 0.000 0.208 105 L C 2.647 179.543 176.870 0.043 0.000 1.077 105 L CA 2.058 56.899 54.840 0.002 0.000 0.747 105 L CB -1.107 40.987 42.059 0.058 0.000 0.896 105 L HN 0.995 nan 8.230 nan 0.000 0.432 106 E N -0.860 119.354 120.200 0.022 0.000 2.070 106 E HA -0.323 4.031 4.350 0.005 0.000 0.197 106 E C 2.121 178.733 176.600 0.019 0.000 1.004 106 E CA 1.846 58.260 56.400 0.022 0.000 0.805 106 E CB -0.164 29.533 29.700 -0.006 0.000 0.744 106 E HN 0.698 nan 8.360 nan 0.000 0.451 107 Q N -0.857 118.954 119.800 0.018 0.000 2.096 107 Q HA -0.209 4.134 4.340 0.005 0.000 0.204 107 Q C 1.963 177.967 176.000 0.006 0.000 0.982 107 Q CA 1.759 57.572 55.803 0.017 0.000 0.850 107 Q CB -0.246 28.514 28.738 0.037 0.000 0.901 107 Q HN 0.393 nan 8.270 nan 0.000 0.422 108 Y N 0.728 120.951 120.300 -0.127 0.000 2.145 108 Y HA -0.197 4.356 4.550 0.005 0.000 0.286 108 Y C 1.840 177.616 175.900 -0.208 0.000 1.145 108 Y CA 1.331 59.298 58.100 -0.222 0.000 1.148 108 Y CB 0.026 38.252 38.460 -0.389 0.000 0.981 108 Y HN 0.049 nan 8.280 nan 0.000 0.507 109 L N -0.593 120.626 121.223 -0.005 0.000 2.156 109 L HA -0.204 4.140 4.340 0.005 0.000 0.208 109 L C 2.304 179.155 176.870 -0.031 0.000 1.095 109 L CA 1.238 56.074 54.840 -0.007 0.000 0.770 109 L CB -0.497 41.603 42.059 0.068 0.000 0.914 109 L HN 0.109 nan 8.230 nan 0.000 0.439 110 K N 0.020 120.402 120.400 -0.031 0.000 2.063 110 K HA -0.229 4.095 4.320 0.005 0.000 0.208 110 K C 2.299 178.860 176.600 -0.065 0.000 1.048 110 K CA 1.370 57.636 56.287 -0.035 0.000 0.928 110 K CB -0.092 32.393 32.500 -0.026 0.000 0.713 110 K HN 0.018 nan 8.250 nan 0.000 0.442 111 R N 0.997 121.431 120.500 -0.111 0.000 2.075 111 R HA -0.033 4.311 4.340 0.005 0.000 0.232 111 R C 1.962 178.174 176.300 -0.146 0.000 1.126 111 R CA 1.636 57.650 56.100 -0.144 0.000 0.963 111 R CB -0.615 29.553 30.300 -0.220 0.000 0.858 111 R HN 0.193 nan 8.270 nan 0.000 0.435 112 A N 0.486 123.202 122.820 -0.173 0.000 1.972 112 A HA -0.175 4.148 4.320 0.005 0.000 0.219 112 A C 2.019 179.562 177.584 -0.069 0.000 1.169 112 A CA 1.835 53.794 52.037 -0.130 0.000 0.635 112 A CB -0.506 18.424 19.000 -0.118 0.000 0.810 112 A HN 0.296 nan 8.150 nan 0.000 0.446 113 K N 0.557 120.926 120.400 -0.051 0.000 2.103 113 K HA -0.128 4.195 4.320 0.005 0.000 0.207 113 K C 1.701 178.281 176.600 -0.033 0.000 1.048 113 K CA 1.956 58.225 56.287 -0.030 0.000 0.930 113 K CB -0.230 32.259 32.500 -0.019 0.000 0.716 113 K HN 0.529 nan 8.250 nan 0.000 0.444 114 K N -0.168 120.207 120.400 -0.042 0.000 2.366 114 K HA 0.042 4.365 4.320 0.005 0.000 0.198 114 K C -0.066 176.511 176.600 -0.038 0.000 1.044 114 K CA 0.343 56.608 56.287 -0.037 0.000 0.973 114 K CB 0.095 32.572 32.500 -0.039 0.000 0.767 114 K HN 0.116 nan 8.250 nan 0.000 0.475 115 L N 2.249 123.444 121.223 -0.048 0.000 2.352 115 L HA 0.154 4.497 4.340 0.005 0.000 0.272 115 L C 0.928 177.774 176.870 -0.040 0.000 1.109 115 L CA -0.477 54.335 54.840 -0.045 0.000 0.952 115 L CB 0.572 42.595 42.059 -0.060 0.000 1.314 115 L HN -0.110 nan 8.230 nan 0.000 0.427 116 K N 1.467 121.849 120.400 -0.031 0.000 2.217 116 K HA -0.059 4.264 4.320 0.005 0.000 0.202 116 K C 1.563 178.142 176.600 -0.034 0.000 1.051 116 K CA 0.691 56.961 56.287 -0.028 0.000 0.952 116 K CB -0.069 32.419 32.500 -0.019 0.000 0.736 116 K HN 0.621 nan 8.250 nan 0.000 0.453 117 N N 0.855 119.535 118.700 -0.033 0.000 2.550 117 N HA -0.085 4.658 4.740 0.005 0.000 0.186 117 N C 0.561 176.025 175.510 -0.075 0.000 1.110 117 N CA 0.265 53.293 53.050 -0.037 0.000 0.912 117 N CB 0.023 38.499 38.487 -0.019 0.000 0.968 117 N HN 0.180 nan 8.380 nan 0.000 0.448 118 I N 0.121 120.637 120.570 -0.091 0.000 2.509 118 I HA 0.314 4.487 4.170 0.005 0.000 0.293 118 I C -0.365 175.647 176.117 -0.176 0.000 1.020 118 I CA -1.161 60.057 61.300 -0.137 0.000 1.088 118 I CB 1.942 39.898 38.000 -0.074 0.000 1.267 118 I HN -0.181 nan 8.210 nan 0.000 0.430 119 R N 6.250 126.555 120.500 -0.325 0.000 2.441 119 R HA 0.494 4.837 4.340 0.005 0.000 0.284 119 R C -1.403 174.816 176.300 -0.136 0.000 1.070 119 R CA -0.084 55.825 56.100 -0.319 0.000 1.047 119 R CB 0.600 30.499 30.300 -0.667 0.000 1.016 119 R HN 0.566 nan 8.270 nan 0.000 0.477 120 L N 5.739 126.936 121.223 -0.043 0.000 2.262 120 L HA 0.390 4.733 4.340 0.005 0.000 0.288 120 L C -0.377 176.480 176.870 -0.021 0.000 1.035 120 L CA -0.680 54.240 54.840 0.134 0.000 0.820 120 L CB 1.126 43.350 42.059 0.276 0.000 1.204 120 L HN 0.461 nan 8.230 nan 0.000 0.424 121 I N 4.230 124.744 120.570 -0.093 0.000 2.310 121 I HA 0.155 4.328 4.170 0.005 0.000 0.287 121 I C -0.297 175.510 176.117 -0.517 0.000 1.073 121 I CA -0.193 60.966 61.300 -0.235 0.000 1.216 121 I CB 0.455 38.361 38.000 -0.155 0.000 1.415 121 I HN 0.368 nan 8.210 nan 0.000 0.480 122 F N 6.229 125.770 119.950 -0.683 0.000 2.350 122 F HA 0.309 4.838 4.527 0.005 0.000 0.365 122 F C 0.788 176.327 175.800 -0.434 0.000 1.122 122 F CA -0.827 56.668 58.000 -0.842 0.000 1.139 122 F CB 0.616 39.342 39.000 -0.457 0.000 1.220 122 F HN 0.482 nan 8.300 nan 0.000 0.499 123 E N 6.343 126.398 120.200 -0.243 0.000 2.105 123 E HA 0.227 4.581 4.350 0.005 0.000 0.285 123 E C -1.278 175.403 176.600 0.136 0.000 1.055 123 E CA -0.815 55.572 56.400 -0.021 0.000 0.843 123 E CB 0.737 30.381 29.700 -0.093 0.000 1.067 123 E HN 0.636 nan 8.360 nan 0.000 0.398 124 L N 5.867 127.310 121.223 0.367 0.000 2.313 124 L HA 0.200 4.543 4.340 0.005 0.000 0.282 124 L C -0.281 176.731 176.870 0.236 0.000 1.092 124 L CA -0.162 54.920 54.840 0.403 0.000 0.831 124 L CB 0.521 42.930 42.059 0.583 0.000 1.159 124 L HN 0.403 nan 8.230 nan 0.000 0.442 125 K N 2.907 123.357 120.400 0.083 0.000 2.276 125 K HA 0.154 4.477 4.320 0.005 0.000 0.259 125 K C 0.057 176.720 176.600 0.106 0.000 1.001 125 K CA -0.121 56.139 56.287 -0.046 0.000 0.927 125 K CB 0.418 32.607 32.500 -0.518 0.000 0.969 125 K HN 0.652 nan 8.250 nan 0.000 0.490 126 S N 2.003 117.744 115.700 0.068 0.000 2.531 126 S HA 0.082 4.555 4.470 0.005 0.000 0.279 126 S C -0.054 174.539 174.600 -0.011 0.000 1.305 126 S CA -0.295 57.979 58.200 0.122 0.000 1.058 126 S CB 0.070 63.325 63.200 0.091 0.000 0.899 126 S HN 0.362 nan 8.310 nan 0.000 0.493 127 H N 0.995 120.107 119.070 0.070 0.000 2.585 127 H HA 0.268 4.827 4.556 0.005 0.000 0.338 127 H C 0.855 176.224 175.328 0.068 0.000 1.295 127 H CA -0.849 55.243 56.048 0.073 0.000 1.356 127 H CB 0.503 30.298 29.762 0.055 0.000 1.736 127 H HN 0.609 nan 8.280 nan 0.000 0.629 128 D N -1.410 119.093 120.400 0.171 0.000 2.355 128 D HA -0.005 4.639 4.640 0.005 0.000 0.218 128 D C 0.136 176.486 176.300 0.083 0.000 1.004 128 D CA 0.345 54.408 54.000 0.105 0.000 0.880 128 D CB 0.070 40.931 40.800 0.101 0.000 0.911 128 D HN 0.519 nan 8.370 nan 0.000 0.528 129 T N -5.705 108.902 114.554 0.088 0.000 2.843 129 T HA 0.437 4.791 4.350 0.005 0.000 0.302 129 T C -2.469 172.264 174.700 0.054 0.000 1.232 129 T CA -1.622 60.514 62.100 0.059 0.000 1.009 129 T CB 1.867 70.760 68.868 0.042 0.000 1.254 129 T HN -0.424 nan 8.240 nan 0.000 0.504 130 P HA -0.031 nan 4.420 nan 0.000 0.215 130 P C 1.341 178.638 177.300 -0.005 0.000 1.157 130 P CA 1.175 64.288 63.100 0.021 0.000 0.868 130 P CB 0.102 31.811 31.700 0.015 0.000 0.788 131 E N -0.920 119.276 120.200 -0.006 0.000 2.118 131 E HA -0.238 4.115 4.350 0.005 0.000 0.195 131 E C 2.200 178.780 176.600 -0.033 0.000 0.992 131 E CA 0.916 57.302 56.400 -0.023 0.000 0.804 131 E CB -0.243 29.448 29.700 -0.015 0.000 0.741 131 E HN -0.008 nan 8.360 nan 0.000 0.458 132 R N 1.295 121.793 120.500 -0.004 0.000 2.092 132 R HA -0.044 4.299 4.340 0.005 0.000 0.231 132 R C 1.791 178.047 176.300 -0.074 0.000 1.119 132 R CA 1.229 57.325 56.100 -0.006 0.000 0.970 132 R CB -0.294 30.051 30.300 0.076 0.000 0.864 132 R HN 0.139 nan 8.270 nan 0.000 0.440 133 N N 0.429 119.112 118.700 -0.028 0.000 2.104 133 N HA -0.163 4.581 4.740 0.005 0.000 0.190 133 N C 1.662 177.054 175.510 -0.198 0.000 1.024 133 N CA 1.357 54.355 53.050 -0.088 0.000 0.853 133 N CB -0.141 38.353 38.487 0.011 0.000 1.008 133 N HN 0.282 nan 8.380 nan 0.000 0.424 134 R N 0.788 121.191 120.500 -0.162 0.000 2.081 134 R HA -0.077 4.266 4.340 0.005 0.000 0.235 134 R C 1.423 177.589 176.300 -0.224 0.000 1.131 134 R CA 1.101 57.077 56.100 -0.207 0.000 0.960 134 R CB -0.164 30.049 30.300 -0.145 0.000 0.856 134 R HN 0.231 nan 8.270 nan 0.000 0.436 135 D N 0.654 120.952 120.400 -0.171 0.000 2.117 135 D HA -0.134 4.509 4.640 0.005 0.000 0.197 135 D C 1.798 177.981 176.300 -0.195 0.000 0.987 135 D CA 1.526 55.435 54.000 -0.153 0.000 0.829 135 D CB -0.214 40.525 40.800 -0.102 0.000 0.961 135 D HN 0.243 nan 8.370 nan 0.000 0.460 136 A N 0.981 123.632 122.820 -0.282 0.000 1.930 136 A HA 0.011 4.334 4.320 0.005 0.000 0.217 136 A C 2.306 179.731 177.584 -0.264 0.000 1.175 136 A CA 2.012 53.858 52.037 -0.319 0.000 0.627 136 A CB -0.558 18.015 19.000 -0.712 0.000 0.815 136 A HN 0.236 nan 8.150 nan 0.000 0.443 137 A N -0.289 122.267 122.820 -0.440 0.000 1.873 137 A HA -0.128 4.196 4.320 0.005 0.000 0.215 137 A C 2.248 179.525 177.584 -0.512 0.000 1.186 137 A CA 1.596 53.148 52.037 -0.809 0.000 0.616 137 A CB -0.517 17.680 19.000 -1.338 0.000 0.823 137 A HN 0.533 nan 8.150 nan 0.000 0.442 138 R N -0.299 119.994 120.500 -0.345 0.000 2.083 138 R HA -0.116 4.227 4.340 0.005 0.000 0.237 138 R C 1.963 178.197 176.300 -0.111 0.000 1.137 138 R CA 1.819 57.798 56.100 -0.201 0.000 0.951 138 R CB -0.435 29.773 30.300 -0.153 0.000 0.851 138 R HN 0.524 nan 8.270 nan 0.000 0.434 139 L N 0.114 121.284 121.223 -0.088 0.000 2.141 139 L HA -0.119 4.225 4.340 0.005 0.000 0.209 139 L C 2.511 179.409 176.870 0.046 0.000 1.094 139 L CA 1.022 55.852 54.840 -0.018 0.000 0.763 139 L CB -0.236 41.816 42.059 -0.012 0.000 0.908 139 L HN 0.206 nan 8.230 nan 0.000 0.437 140 S N -0.433 115.307 115.700 0.066 0.000 2.356 140 S HA -0.153 4.321 4.470 0.005 0.000 0.223 140 S C 2.039 176.710 174.600 0.119 0.000 1.032 140 S CA 1.263 59.575 58.200 0.187 0.000 1.005 140 S CB -0.214 63.120 63.200 0.224 0.000 0.867 140 S HN 0.161 nan 8.310 nan 0.000 0.449 141 V N 1.788 121.728 119.914 0.043 0.000 2.407 141 V HA -0.155 3.968 4.120 0.005 0.000 0.248 141 V C 1.427 177.561 176.094 0.067 0.000 1.055 141 V CA 1.330 63.665 62.300 0.058 0.000 1.049 141 V CB -0.641 31.178 31.823 -0.007 0.000 0.662 141 V HN 0.494 nan 8.190 nan 0.000 0.455 145 K N 1.893 122.346 120.400 0.088 0.000 2.002 145 K HA -0.111 4.212 4.320 0.005 0.000 0.209 145 K C 1.392 178.021 176.600 0.048 0.000 1.048 145 K CA 1.649 57.972 56.287 0.059 0.000 0.930 145 K CB -0.021 32.508 32.500 0.048 0.000 0.714 145 K HN 0.601 nan 8.250 nan 0.000 0.438 149 L N 0.319 121.564 121.223 0.035 0.000 3.229 149 L HA 0.290 4.633 4.340 0.005 0.000 0.286 149 L C 1.706 178.584 176.870 0.013 0.000 1.239 149 L CA 0.082 54.940 54.840 0.029 0.000 1.035 149 L CB 0.745 42.836 42.059 0.053 0.000 1.408 149 L HN 0.323 nan 8.230 nan 0.000 0.593 150 A N 0.493 123.323 122.820 0.017 0.000 1.972 150 A HA -0.173 4.151 4.320 0.005 0.000 0.219 150 A C 2.159 179.730 177.584 -0.022 0.000 1.169 150 A CA 1.417 53.457 52.037 0.005 0.000 0.635 150 A CB -0.134 18.886 19.000 0.032 0.000 0.810 150 A HN 0.337 nan 8.150 nan 0.000 0.446 151 K N -0.745 119.647 120.400 -0.012 0.000 2.280 151 K HA -0.070 4.253 4.320 0.005 0.000 0.202 151 K C 1.437 178.017 176.600 -0.033 0.000 1.047 151 K CA 1.250 57.527 56.287 -0.016 0.000 0.942 151 K CB -0.063 32.434 32.500 -0.005 0.000 0.739 151 K HN 0.411 nan 8.250 nan 0.000 0.457 152 R N -0.019 120.453 120.500 -0.046 0.000 2.472 152 R HA 0.116 4.459 4.340 0.005 0.000 0.279 152 R C -0.340 175.902 176.300 -0.096 0.000 0.953 152 R CA 0.051 56.112 56.100 -0.064 0.000 1.088 152 R CB 1.172 31.442 30.300 -0.049 0.000 1.197 152 R HN -0.093 nan 8.270 nan 0.000 0.536 153 T N 1.182 115.647 114.554 -0.147 0.000 2.770 153 T HA 0.275 4.628 4.350 0.005 0.000 0.283 153 T C -0.903 173.494 174.700 -0.505 0.000 0.988 153 T CA -0.724 61.214 62.100 -0.271 0.000 0.957 153 T CB 1.790 70.496 68.868 -0.269 0.000 0.930 153 T HN -0.077 nan 8.240 nan 0.000 0.443 154 D N 1.922 122.040 120.400 -0.470 0.000 2.192 154 D HA 0.403 5.046 4.640 0.005 0.000 0.246 154 D C -0.729 175.211 176.300 -0.600 0.000 1.042 154 D CA -0.288 53.441 54.000 -0.453 0.000 0.847 154 D CB 1.047 41.712 40.800 -0.225 0.000 1.186 154 D HN 0.389 nan 8.370 nan 0.000 0.461 155 Y N 0.842 120.950 120.300 -0.319 0.000 2.387 155 Y HA 0.523 5.077 4.550 0.006 0.000 0.336 155 Y C 0.586 176.353 175.900 -0.222 0.000 1.067 155 Y CA -1.002 56.815 58.100 -0.472 0.000 1.114 155 Y CB 1.242 39.053 38.460 -1.083 0.000 1.208 155 Y HN 0.224 nan 8.280 nan 0.000 0.458 156 I N -0.754 119.829 120.570 0.022 0.000 2.769 156 I HA 0.911 5.084 4.170 0.005 0.000 0.298 156 I C -0.866 175.320 176.117 0.116 0.000 1.128 156 I CA -0.681 60.657 61.300 0.063 0.000 1.031 156 I CB 2.587 40.571 38.000 -0.027 0.000 1.235 156 I HN 0.487 nan 8.210 nan 0.000 0.423 157 S N 2.742 118.523 115.700 0.135 0.000 2.543 157 S HA 0.511 4.984 4.470 0.005 0.000 0.274 157 S C -0.228 174.406 174.600 0.056 0.000 1.149 157 S CA -0.527 57.770 58.200 0.163 0.000 0.866 157 S CB 1.157 64.556 63.200 0.331 0.000 1.111 157 S HN 0.621 nan 8.310 nan 0.000 0.457 158 F N 2.245 122.243 119.950 0.080 0.000 2.407 158 F HA 0.138 4.669 4.527 0.006 0.000 0.299 158 F C 1.795 177.690 175.800 0.157 0.000 1.097 158 F CA 0.682 58.691 58.000 0.015 0.000 1.422 158 F CB 0.095 39.084 39.000 -0.018 0.000 1.067 158 F HN 0.504 nan 8.300 nan 0.000 0.539 162 A N 1.233 124.050 122.820 -0.005 0.000 1.858 162 A HA -0.151 4.172 4.320 0.005 0.000 0.216 162 A C 2.400 179.918 177.584 -0.110 0.000 1.190 162 A CA 1.938 53.901 52.037 -0.123 0.000 0.617 162 A CB -1.040 17.982 19.000 0.037 0.000 0.827 162 A HN 0.402 nan 8.150 nan 0.000 0.443 163 C N -0.585 118.795 119.300 0.134 0.000 2.413 163 C HA -0.119 4.345 4.460 0.005 0.000 0.276 163 C C 2.732 177.658 174.990 -0.106 0.000 1.236 163 C CA 1.424 60.531 59.018 0.148 0.000 1.735 163 C CB -1.149 26.763 27.740 0.288 0.000 2.031 163 C HN 0.618 nan 8.230 nan 0.000 0.474 164 K N 0.364 120.691 120.400 -0.122 0.000 2.097 164 K HA -0.183 4.140 4.320 0.005 0.000 0.206 164 K C 2.003 178.501 176.600 -0.170 0.000 1.049 164 K CA 1.541 57.727 56.287 -0.168 0.000 0.933 164 K CB -0.203 32.236 32.500 -0.101 0.000 0.717 164 K HN 0.393 nan 8.250 nan 0.000 0.442 165 E N 0.429 120.502 120.200 -0.211 0.000 2.106 165 E HA -0.130 4.223 4.350 0.005 0.000 0.192 165 E C 1.549 177.973 176.600 -0.293 0.000 0.984 165 E CA 1.221 57.457 56.400 -0.273 0.000 0.806 165 E CB -0.113 29.368 29.700 -0.365 0.000 0.750 165 E HN 0.139 nan 8.360 nan 0.000 0.458 166 F N 0.367 120.157 119.950 -0.267 0.000 2.134 166 F HA -0.102 4.429 4.527 0.006 0.000 0.299 166 F C 2.162 177.819 175.800 -0.239 0.000 1.097 166 F CA 1.019 58.808 58.000 -0.352 0.000 1.264 166 F CB -0.544 38.185 39.000 -0.452 0.000 1.001 166 F HN 0.068 nan 8.300 nan 0.000 0.479 167 I N -0.471 120.071 120.570 -0.046 0.000 2.163 167 I HA -0.319 3.854 4.170 0.005 0.000 0.243 167 I C 2.713 178.782 176.117 -0.081 0.000 1.085 167 I CA 1.425 62.660 61.300 -0.108 0.000 1.347 167 I CB -0.430 37.426 38.000 -0.240 0.000 1.044 167 I HN 0.037 nan 8.210 nan 0.000 0.408 168 R N 1.109 121.551 120.500 -0.097 0.000 2.073 168 R HA -0.145 4.199 4.340 0.005 0.000 0.234 168 R C 2.317 178.579 176.300 -0.063 0.000 1.134 168 R CA 1.459 57.511 56.100 -0.081 0.000 0.952 168 R CB -0.155 30.089 30.300 -0.094 0.000 0.850 168 R HN 0.320 nan 8.270 nan 0.000 0.433 169 L N -0.539 120.642 121.223 -0.071 0.000 2.156 169 L HA -0.061 4.282 4.340 0.005 0.000 0.208 169 L C 0.677 177.538 176.870 -0.016 0.000 1.095 169 L CA 0.399 55.207 54.840 -0.053 0.000 0.770 169 L CB 0.296 42.307 42.059 -0.080 0.000 0.914 169 L HN 0.259 nan 8.230 nan 0.000 0.439 170 C N 0.293 119.596 119.300 0.004 0.000 3.169 170 C HA 0.264 4.727 4.460 0.005 0.000 0.232 170 C C -1.043 173.960 174.990 0.022 0.000 1.316 170 C CA -1.019 58.021 59.018 0.037 0.000 1.545 170 C CB 0.107 27.909 27.740 0.103 0.000 1.785 170 C HN 0.202 nan 8.230 nan 0.000 0.454 171 P HA -0.118 nan 4.420 nan 0.000 0.225 171 P C 1.072 178.375 177.300 0.004 0.000 1.148 171 P CA 1.425 64.521 63.100 -0.007 0.000 0.779 171 P CB 0.233 31.926 31.700 -0.013 0.000 0.780 172 K N -0.830 119.579 120.400 0.014 0.000 2.374 172 K HA 0.233 4.556 4.320 0.005 0.000 0.196 172 K C 0.863 177.477 176.600 0.023 0.000 1.023 172 K CA 0.075 56.372 56.287 0.017 0.000 1.103 172 K CB 0.036 32.545 32.500 0.016 0.000 0.848 172 K HN 0.076 nan 8.250 nan 0.000 0.528 173 S N 1.616 117.337 115.700 0.036 0.000 2.652 173 S HA 0.200 4.673 4.470 0.005 0.000 0.270 173 S C 0.111 174.729 174.600 0.031 0.000 1.243 173 S CA -0.627 57.595 58.200 0.036 0.000 0.999 173 S CB 1.247 64.507 63.200 0.099 0.000 0.973 173 S HN 0.054 nan 8.310 nan 0.000 0.544 174 E N 1.498 121.699 120.200 0.002 0.000 2.289 174 E HA 0.331 4.684 4.350 0.005 0.000 0.278 174 E C -0.978 175.639 176.600 0.029 0.000 1.032 174 E CA -0.129 56.282 56.400 0.017 0.000 0.854 174 E CB 1.052 30.754 29.700 0.003 0.000 1.046 174 E HN 0.244 nan 8.360 nan 0.000 0.409 175 V N 2.414 122.370 119.914 0.071 0.000 2.525 175 V HA 0.300 4.423 4.120 0.005 0.000 0.299 175 V C -0.291 175.966 176.094 0.273 0.000 1.034 175 V CA -0.708 61.658 62.300 0.109 0.000 0.863 175 V CB 1.969 33.795 31.823 0.004 0.000 0.999 175 V HN 0.526 nan 8.190 nan 0.000 0.423 176 S N 3.211 119.091 115.700 0.301 0.000 2.513 176 S HA 0.679 5.152 4.470 0.005 0.000 0.299 176 S C -1.189 173.660 174.600 0.415 0.000 1.087 176 S CA -0.514 57.892 58.200 0.343 0.000 1.012 176 S CB 1.751 65.046 63.200 0.158 0.000 1.044 176 S HN 0.630 nan 8.310 nan 0.000 0.485 177 Y N 2.099 122.439 120.300 0.068 0.000 2.299 177 Y HA 0.410 4.963 4.550 0.005 0.000 0.326 177 Y C 0.509 176.483 175.900 0.123 0.000 1.164 177 Y CA -0.790 57.321 58.100 0.018 0.000 1.234 177 Y CB 0.502 38.729 38.460 -0.388 0.000 1.219 177 Y HN 0.648 nan 8.280 nan 0.000 0.497 178 L N 3.839 124.885 121.223 -0.296 0.000 2.513 178 L HA 0.045 4.388 4.340 0.005 0.000 0.222 178 L C 1.424 178.024 176.870 -0.450 0.000 1.096 178 L CA 0.416 54.983 54.840 -0.456 0.000 0.857 178 L CB -0.045 41.216 42.059 -1.329 0.000 1.026 178 L HN 0.595 nan 8.230 nan 0.000 0.469 179 N N 0.034 118.211 118.700 -0.871 0.000 2.446 179 N HA -0.020 4.723 4.740 0.005 0.000 0.179 179 N C 1.306 176.598 175.510 -0.364 0.000 1.054 179 N CA 1.110 53.931 53.050 -0.382 0.000 0.905 179 N CB 0.448 38.702 38.487 -0.388 0.000 0.973 179 N HN 0.241 nan 8.380 nan 0.000 0.448 180 G N -0.006 108.280 108.800 -0.857 0.000 2.176 180 G HA2 -0.247 3.716 3.960 0.005 0.000 0.232 180 G HA3 -0.247 3.716 3.960 0.005 0.000 0.232 180 G C 0.675 175.251 174.900 -0.540 0.000 0.986 180 G CA 0.516 44.867 45.100 -1.249 0.000 0.643 180 G HN 0.538 nan 8.290 nan 0.000 0.522 181 E N 0.326 120.438 120.200 -0.148 0.000 2.460 181 E HA 0.257 4.610 4.350 0.005 0.000 0.200 181 E C 0.848 177.524 176.600 0.125 0.000 1.011 181 E CA -0.094 56.351 56.400 0.076 0.000 0.912 181 E CB 0.130 29.890 29.700 0.100 0.000 0.953 181 E HN 0.509 nan 8.360 nan 0.000 0.494 182 L N 2.654 123.939 121.223 0.104 0.000 2.309 182 L HA 0.282 4.626 4.340 0.005 0.000 0.282 182 L C 0.541 177.179 176.870 -0.387 0.000 1.036 182 L CA -0.886 53.926 54.840 -0.047 0.000 0.806 182 L CB 1.780 43.800 42.059 -0.066 0.000 1.220 182 L HN 0.028 nan 8.230 nan 0.000 0.429 183 S N 2.873 118.261 115.700 -0.520 0.000 2.600 183 S HA 0.408 4.881 4.470 0.005 0.000 0.265 183 S C -2.394 171.766 174.600 -0.734 0.000 1.325 183 S CA -1.094 56.501 58.200 -1.007 0.000 1.002 183 S CB 0.778 63.727 63.200 -0.418 0.000 0.921 183 S HN 0.304 nan 8.310 nan 0.000 0.554 187 L N 1.562 122.681 121.223 -0.173 0.000 2.046 187 L HA -0.114 4.229 4.340 0.005 0.000 0.208 187 L C 2.437 179.352 176.870 0.074 0.000 1.077 187 L CA 1.351 56.101 54.840 -0.149 0.000 0.747 187 L CB -0.275 41.571 42.059 -0.356 0.000 0.896 187 L HN 0.000 nan 8.230 nan 0.000 0.432 188 K N 0.581 120.982 120.400 0.002 0.000 2.097 188 K HA -0.170 4.153 4.320 0.005 0.000 0.206 188 K C 1.922 178.546 176.600 0.039 0.000 1.049 188 K CA 1.316 57.622 56.287 0.033 0.000 0.933 188 K CB -0.059 32.437 32.500 -0.007 0.000 0.717 188 K HN 0.317 nan 8.250 nan 0.000 0.442 189 E N 0.101 120.313 120.200 0.020 0.000 2.118 189 E HA -0.187 4.166 4.350 0.005 0.000 0.195 189 E C 1.734 178.352 176.600 0.030 0.000 0.992 189 E CA 1.146 57.555 56.400 0.016 0.000 0.804 189 E CB -0.174 29.528 29.700 0.003 0.000 0.741 189 E HN 0.322 nan 8.360 nan 0.000 0.458 190 L N -0.146 121.121 121.223 0.074 0.000 2.610 190 L HA 0.069 4.412 4.340 0.005 0.000 0.232 190 L C 1.404 178.275 176.870 0.002 0.000 1.149 190 L CA 0.490 55.377 54.840 0.078 0.000 0.872 190 L CB -0.108 42.069 42.059 0.197 0.000 0.992 190 L HN 0.305 nan 8.230 nan 0.000 0.447 191 G N -0.722 108.092 108.800 0.024 0.000 2.141 191 G HA2 -0.285 3.678 3.960 0.005 0.000 0.242 191 G HA3 -0.285 3.678 3.960 0.005 0.000 0.242 191 G C 0.139 174.997 174.900 -0.069 0.000 0.982 191 G CA -0.531 44.545 45.100 -0.040 0.000 0.662 191 G HN 0.137 nan 8.290 nan 0.000 0.527 192 F N 0.825 120.757 119.950 -0.029 0.000 2.450 192 F HA 0.432 4.962 4.527 0.005 0.000 0.339 192 F C 2.055 177.847 175.800 -0.013 0.000 1.146 192 F CA 1.093 59.084 58.000 -0.015 0.000 1.267 192 F CB 1.189 40.169 39.000 -0.032 0.000 1.178 192 F HN 0.105 nan 8.300 nan 0.000 0.585 193 T N -1.459 113.207 114.554 0.186 0.000 3.069 193 T HA 0.536 4.890 4.350 0.005 0.000 0.252 193 T C 0.445 175.212 174.700 0.111 0.000 1.053 193 T CA 0.257 62.426 62.100 0.115 0.000 0.964 193 T CB -0.259 68.658 68.868 0.082 0.000 1.005 193 T HN 0.813 nan 8.240 nan 0.000 0.532 194 G N 1.221 110.106 108.800 0.141 0.000 2.559 194 G HA2 0.520 4.484 3.960 0.005 0.000 0.291 194 G HA3 0.520 4.484 3.960 0.005 0.000 0.291 194 G C -1.977 172.904 174.900 -0.033 0.000 1.424 194 G CA -0.856 44.278 45.100 0.057 0.000 0.786 194 G HN 0.566 nan 8.290 nan 0.000 0.485 195 L N -1.749 119.371 121.223 -0.171 0.000 2.330 195 L HA 0.980 5.323 4.340 0.005 0.000 0.271 195 L C -0.970 175.799 176.870 -0.168 0.000 1.013 195 L CA -1.047 53.553 54.840 -0.400 0.000 0.816 195 L CB 2.351 43.822 42.059 -0.981 0.000 1.287 195 L HN 0.358 nan 8.230 nan 0.000 0.435 196 D N 0.846 121.216 120.400 -0.051 0.000 2.364 196 D HA 0.326 4.970 4.640 0.005 0.000 0.251 196 D C -1.679 174.977 176.300 0.594 0.000 1.282 196 D CA -0.000 54.143 54.000 0.239 0.000 0.927 196 D CB 0.280 41.197 40.800 0.194 0.000 1.267 196 D HN 0.393 nan 8.370 nan 0.000 0.531 197 Y N 0.850 121.289 120.300 0.231 0.000 2.509 197 Y HA 0.290 4.843 4.550 0.006 0.000 0.341 197 Y C 0.755 176.373 175.900 -0.470 0.000 1.038 197 Y CA -1.154 56.998 58.100 0.087 0.000 1.089 197 Y CB 0.963 39.483 38.460 0.100 0.000 1.241 197 Y HN 0.321 nan 8.280 nan 0.000 0.468 198 H N 2.763 121.339 119.070 -0.824 0.000 2.972 198 H HA -0.082 4.477 4.556 0.005 0.000 0.343 198 H C 0.580 175.559 175.328 -0.582 0.000 1.054 198 H CA 0.654 55.903 56.048 -1.332 0.000 1.412 198 H CB 0.816 29.848 29.762 -1.216 0.000 1.385 198 H HN 0.856 nan 8.280 nan 0.000 0.600 199 Y N 3.639 123.367 120.300 -0.954 0.000 2.193 199 Y HA -0.207 4.346 4.550 0.005 0.000 0.285 199 Y C 1.941 177.634 175.900 -0.345 0.000 1.166 199 Y CA 1.256 59.041 58.100 -0.525 0.000 1.181 199 Y CB -0.354 37.839 38.460 -0.446 0.000 0.976 199 Y HN 0.433 nan 8.280 nan 0.000 0.520 200 K N 0.532 120.544 120.400 -0.647 0.000 2.148 200 K HA -0.065 4.258 4.320 0.005 0.000 0.204 200 K C 2.024 178.573 176.600 -0.086 0.000 1.050 200 K CA 1.305 57.459 56.287 -0.222 0.000 0.942 200 K CB -0.254 32.140 32.500 -0.178 0.000 0.724 200 K HN 0.295 nan 8.250 nan 0.000 0.446 201 V N 1.911 121.792 119.914 -0.056 0.000 2.343 201 V HA -0.235 3.888 4.120 0.005 0.000 0.247 201 V C 2.157 178.308 176.094 0.095 0.000 1.051 201 V CA 1.611 63.945 62.300 0.057 0.000 1.036 201 V CB -0.412 31.461 31.823 0.085 0.000 0.654 201 V HN 0.282 nan 8.190 nan 0.000 0.451 202 L N -0.723 120.556 121.223 0.093 0.000 2.156 202 L HA -0.168 4.175 4.340 0.005 0.000 0.208 202 L C 2.642 179.519 176.870 0.012 0.000 1.095 202 L CA 1.289 56.192 54.840 0.105 0.000 0.770 202 L CB -0.603 41.528 42.059 0.121 0.000 0.914 202 L HN 0.370 nan 8.230 nan 0.000 0.439 203 Q N -0.339 119.455 119.800 -0.010 0.000 2.084 203 Q HA -0.159 4.185 4.340 0.005 0.000 0.202 203 Q C 2.415 178.346 176.000 -0.115 0.000 0.978 203 Q CA 1.784 57.562 55.803 -0.042 0.000 0.844 203 Q CB -0.100 28.632 28.738 -0.010 0.000 0.898 203 Q HN 0.387 nan 8.270 nan 0.000 0.426 204 S N -0.223 115.380 115.700 -0.163 0.000 2.423 204 S HA -0.088 4.385 4.470 0.005 0.000 0.231 204 S C 0.087 174.312 174.600 -0.626 0.000 1.014 204 S CA 0.911 58.908 58.200 -0.338 0.000 0.965 204 S CB -0.039 62.955 63.200 -0.344 0.000 0.785 204 S HN 0.399 nan 8.310 nan 0.000 0.495 205 H N 0.150 118.972 119.070 -0.415 0.000 2.340 205 H HA 0.258 4.817 4.556 0.005 0.000 0.233 205 H C -2.042 173.051 175.328 -0.392 0.000 1.435 205 H CA -1.675 53.961 56.048 -0.687 0.000 1.389 205 H CB 0.789 29.525 29.762 -1.709 0.000 1.491 205 H HN 0.142 nan 8.280 nan 0.000 0.518 206 P HA -0.094 nan 4.420 nan 0.000 0.230 206 P C 0.297 177.602 177.300 0.008 0.000 1.158 206 P CA 0.866 63.933 63.100 -0.054 0.000 0.769 206 P CB 0.625 32.288 31.700 -0.062 0.000 0.807 207 D N -1.925 118.487 120.400 0.020 0.000 2.349 207 D HA -0.035 4.608 4.640 0.005 0.000 0.215 207 D C 1.471 177.926 176.300 0.259 0.000 1.016 207 D CA 0.271 54.337 54.000 0.110 0.000 0.870 207 D CB -0.537 40.328 40.800 0.108 0.000 0.917 207 D HN 0.111 nan 8.370 nan 0.000 0.524 208 W N 0.931 122.269 121.300 0.063 0.000 2.374 208 W HA -0.071 4.592 4.660 0.005 0.000 0.288 208 W C 2.060 178.579 176.519 -0.001 0.000 1.218 208 W CA 0.171 57.537 57.345 0.036 0.000 1.245 208 W CB -1.041 28.454 29.460 0.058 0.000 1.126 208 W HN -0.119 nan 8.180 nan 0.000 0.545 209 V N 0.619 120.662 119.914 0.215 0.000 2.295 209 V HA -0.307 3.816 4.120 0.005 0.000 0.246 209 V C 2.431 178.558 176.094 0.054 0.000 1.049 209 V CA 2.288 64.645 62.300 0.095 0.000 1.024 209 V CB -0.879 30.981 31.823 0.062 0.000 0.648 209 V HN 0.105 nan 8.190 nan 0.000 0.447 210 K N 0.066 120.505 120.400 0.065 0.000 2.032 210 K HA -0.254 4.069 4.320 0.005 0.000 0.209 210 K C 1.844 178.468 176.600 0.041 0.000 1.048 210 K CA 2.121 58.433 56.287 0.042 0.000 0.927 210 K CB -0.304 32.224 32.500 0.046 0.000 0.712 210 K HN 0.432 nan 8.250 nan 0.000 0.441 211 D N 0.625 121.068 120.400 0.073 0.000 2.123 211 D HA -0.178 4.465 4.640 0.005 0.000 0.196 211 D C 2.026 178.323 176.300 -0.005 0.000 0.992 211 D CA 1.215 55.241 54.000 0.044 0.000 0.833 211 D CB -0.625 40.212 40.800 0.061 0.000 0.954 211 D HN 0.319 nan 8.370 nan 0.000 0.455 212 C N 0.876 120.166 119.300 -0.016 0.000 2.413 212 C HA -0.111 4.352 4.460 0.005 0.000 0.276 212 C C 2.525 177.496 174.990 -0.032 0.000 1.236 212 C CA 0.357 59.348 59.018 -0.045 0.000 1.735 212 C CB -0.639 27.067 27.740 -0.056 0.000 2.031 212 C HN 0.381 nan 8.230 nan 0.000 0.474 213 K N 0.877 121.263 120.400 -0.024 0.000 2.009 213 K HA -0.176 4.148 4.320 0.005 0.000 0.210 213 K C 1.879 178.469 176.600 -0.018 0.000 1.049 213 K CA 1.856 58.127 56.287 -0.026 0.000 0.929 213 K CB -0.271 32.214 32.500 -0.025 0.000 0.714 213 K HN 0.351 nan 8.250 nan 0.000 0.440 214 V N 1.663 121.572 119.914 -0.009 0.000 2.392 214 V HA -0.231 3.892 4.120 0.005 0.000 0.249 214 V C 2.172 178.261 176.094 -0.009 0.000 1.059 214 V CA 1.526 63.823 62.300 -0.005 0.000 1.051 214 V CB -0.317 31.509 31.823 0.004 0.000 0.658 214 V HN 0.322 nan 8.190 nan 0.000 0.455 215 L N -0.096 121.118 121.223 -0.015 0.000 2.599 215 L HA 0.320 4.663 4.340 0.005 0.000 0.230 215 L C 1.280 178.142 176.870 -0.013 0.000 1.141 215 L CA 0.548 55.377 54.840 -0.017 0.000 0.877 215 L CB -0.930 41.111 42.059 -0.030 0.000 1.009 215 L HN 0.547 nan 8.230 nan 0.000 0.447 219 S N 2.016 117.702 115.700 -0.023 0.000 2.473 219 S HA 0.801 5.274 4.470 0.005 0.000 0.307 219 S C -0.713 173.939 174.600 0.086 0.000 1.094 219 S CA -0.791 57.407 58.200 -0.004 0.000 1.070 219 S CB 1.460 64.645 63.200 -0.025 0.000 1.019 219 S HN 0.974 nan 8.310 nan 0.000 0.480 220 N N 0.871 119.659 118.700 0.148 0.000 2.229 220 N HA 0.623 5.366 4.740 0.005 0.000 0.298 220 N C -1.876 173.759 175.510 0.209 0.000 1.114 220 N CA -0.674 52.528 53.050 0.253 0.000 0.776 220 N CB 2.143 40.819 38.487 0.314 0.000 1.501 220 N HN 0.622 nan 8.380 nan 0.000 0.474 221 V N 4.310 124.349 119.914 0.208 0.000 2.709 221 V HA 0.821 4.944 4.120 0.005 0.000 0.308 221 V C -1.443 174.782 176.094 0.218 0.000 1.062 221 V CA -0.595 61.793 62.300 0.147 0.000 0.901 221 V CB 1.311 33.176 31.823 0.070 0.000 1.003 221 V HN 0.712 nan 8.190 nan 0.000 0.425 222 W N 2.887 124.257 121.300 0.117 0.000 2.962 222 W HA 0.642 5.305 4.660 0.004 0.000 0.341 222 W C -1.439 175.172 176.519 0.155 0.000 1.155 222 W CA -0.934 56.458 57.345 0.078 0.000 1.165 222 W CB 1.332 30.816 29.460 0.040 0.000 1.435 222 W HN 0.416 nan 8.180 nan 0.000 0.546 223 T N 2.286 117.096 114.554 0.427 0.000 2.753 223 T HA 0.353 4.706 4.350 0.005 0.000 0.297 223 T C -0.385 174.416 174.700 0.169 0.000 0.981 223 T CA -0.264 61.975 62.100 0.233 0.000 0.956 223 T CB 1.067 69.962 68.868 0.046 0.000 0.936 223 T HN 0.263 nan 8.240 nan 0.000 0.463 224 V N 4.498 124.459 119.914 0.079 0.000 2.333 224 V HA 0.288 4.411 4.120 0.005 0.000 0.274 224 V C 0.111 176.183 176.094 -0.037 0.000 1.028 224 V CA -0.402 61.867 62.300 -0.051 0.000 0.851 224 V CB 1.271 33.037 31.823 -0.095 0.000 1.000 224 V HN 0.818 nan 8.190 nan 0.000 0.456 225 D N 1.675 122.044 120.400 -0.051 0.000 2.473 225 D HA 0.079 4.722 4.640 0.005 0.000 0.230 225 D C 0.550 176.819 176.300 -0.051 0.000 1.097 225 D CA 0.141 54.127 54.000 -0.024 0.000 0.861 225 D CB 0.492 41.307 40.800 0.026 0.000 1.114 225 D HN 0.669 nan 8.370 nan 0.000 0.500 226 D N 1.031 121.374 120.400 -0.095 0.000 2.348 226 D HA 0.095 4.738 4.640 0.005 0.000 0.253 226 D C -1.578 174.670 176.300 -0.088 0.000 1.161 226 D CA -1.481 52.465 54.000 -0.090 0.000 0.876 226 D CB 2.045 42.772 40.800 -0.122 0.000 1.160 226 D HN -0.229 nan 8.370 nan 0.000 0.459 227 P HA -0.182 nan 4.420 nan 0.000 0.218 227 P C 1.249 178.514 177.300 -0.060 0.000 1.148 227 P CA 0.723 63.792 63.100 -0.052 0.000 0.822 227 P CB 0.175 31.853 31.700 -0.036 0.000 0.784 228 K N -0.678 119.683 120.400 -0.065 0.000 2.057 228 K HA -0.072 4.251 4.320 0.005 0.000 0.206 228 K C 1.248 177.795 176.600 -0.087 0.000 1.050 228 K CA 0.405 56.653 56.287 -0.065 0.000 0.935 228 K CB -1.282 31.183 32.500 -0.058 0.000 0.715 228 K HN -0.020 nan 8.250 nan 0.000 0.439 238 V N -1.416 118.464 119.914 -0.058 0.000 2.694 238 V HA 0.198 4.321 4.120 0.005 0.000 0.306 238 V C 1.062 177.056 176.094 -0.166 0.000 1.054 238 V CA 0.671 62.928 62.300 -0.071 0.000 1.161 238 V CB 0.934 32.746 31.823 -0.017 0.000 0.916 238 V HN 0.214 nan 8.190 nan 0.000 0.490 239 D N 2.789 123.020 120.400 -0.280 0.000 2.144 239 D HA 0.008 4.651 4.640 0.005 0.000 0.200 239 D C 0.098 175.896 176.300 -0.837 0.000 0.978 239 D CA 1.866 55.486 54.000 -0.635 0.000 0.833 239 D CB 0.108 40.366 40.800 -0.904 0.000 0.961 239 D HN 0.623 nan 8.370 nan 0.000 0.470 240 F N -0.231 119.685 119.950 -0.058 0.000 2.576 240 F HA 0.471 5.000 4.527 0.004 0.000 0.313 240 F C -0.016 175.791 175.800 0.012 0.000 1.078 240 F CA -0.891 57.086 58.000 -0.037 0.000 0.921 240 F CB 1.807 40.798 39.000 -0.015 0.000 1.232 240 F HN -0.348 nan 8.300 nan 0.000 0.459 241 I N 1.791 122.491 120.570 0.218 0.000 2.406 241 I HA 0.334 4.507 4.170 0.005 0.000 0.290 241 I C -0.565 175.658 176.117 0.176 0.000 0.999 241 I CA -0.368 61.024 61.300 0.154 0.000 1.124 241 I CB 1.986 40.035 38.000 0.082 0.000 1.289 241 I HN 0.536 nan 8.210 nan 0.000 0.441 242 T N 4.160 118.827 114.554 0.189 0.000 2.744 242 T HA 0.392 4.745 4.350 0.005 0.000 0.291 242 T C -0.147 174.645 174.700 0.153 0.000 0.957 242 T CA -0.235 61.982 62.100 0.194 0.000 1.002 242 T CB 1.053 70.065 68.868 0.239 0.000 0.919 242 T HN 0.629 nan 8.240 nan 0.000 0.468 243 T N 1.419 116.069 114.554 0.160 0.000 2.894 243 T HA 0.290 4.644 4.350 0.005 0.000 0.309 243 T C -0.232 174.582 174.700 0.190 0.000 1.208 243 T CA -0.755 61.421 62.100 0.126 0.000 1.016 243 T CB 1.474 70.379 68.868 0.062 0.000 1.192 243 T HN 0.353 nan 8.240 nan 0.000 0.491 244 D N 2.340 122.851 120.400 0.185 0.000 2.349 244 D HA 0.172 4.815 4.640 0.005 0.000 0.215 244 D C 0.542 176.804 176.300 -0.064 0.000 1.016 244 D CA 0.593 54.676 54.000 0.139 0.000 0.870 244 D CB 0.312 41.253 40.800 0.235 0.000 0.917 244 D HN 0.403 nan 8.370 nan 0.000 0.524 245 L N 1.797 122.998 121.223 -0.037 0.000 2.784 245 L HA 0.206 4.549 4.340 0.005 0.000 0.241 245 L C -1.580 175.220 176.870 -0.116 0.000 1.352 245 L CA -1.199 53.595 54.840 -0.076 0.000 0.911 245 L CB 1.792 43.823 42.059 -0.047 0.000 1.227 245 L HN -0.231 nan 8.230 nan 0.000 0.501 246 P HA -0.171 nan 4.420 nan 0.000 0.217 246 P C 0.989 178.160 177.300 -0.216 0.000 1.150 246 P CA 1.320 64.292 63.100 -0.214 0.000 0.832 246 P CB 0.494 32.008 31.700 -0.311 0.000 0.787 247 E N 0.002 120.021 120.200 -0.301 0.000 2.110 247 E HA -0.211 4.142 4.350 0.005 0.000 0.193 247 E C 2.110 178.661 176.600 -0.083 0.000 0.988 247 E CA 0.981 57.279 56.400 -0.172 0.000 0.804 247 E CB -0.242 29.381 29.700 -0.129 0.000 0.745 247 E HN 0.279 nan 8.360 nan 0.000 0.458 248 E N 0.751 120.909 120.200 -0.069 0.000 2.077 248 E HA -0.150 4.203 4.350 0.005 0.000 0.193 248 E C 1.920 178.501 176.600 -0.030 0.000 0.989 248 E CA 1.956 58.333 56.400 -0.038 0.000 0.800 248 E CB -0.200 29.480 29.700 -0.033 0.000 0.746 248 E HN 0.081 nan 8.360 nan 0.000 0.452 249 T N 0.605 115.137 114.554 -0.036 0.000 2.746 249 T HA -0.180 4.173 4.350 0.005 0.000 0.267 249 T C 1.803 176.500 174.700 -0.005 0.000 1.039 249 T CA 1.544 63.633 62.100 -0.018 0.000 1.142 249 T CB -0.283 68.579 68.868 -0.009 0.000 0.866 249 T HN 0.283 nan 8.240 nan 0.000 0.444 250 Q N 0.710 120.502 119.800 -0.014 0.000 2.084 250 Q HA -0.120 4.223 4.340 0.005 0.000 0.202 250 Q C 2.404 178.422 176.000 0.031 0.000 0.978 250 Q CA 1.386 57.192 55.803 0.005 0.000 0.844 250 Q CB -0.197 28.529 28.738 -0.021 0.000 0.898 250 Q HN 0.506 nan 8.270 nan 0.000 0.426 251 K N 1.098 121.505 120.400 0.012 0.000 2.009 251 K HA -0.187 4.136 4.320 0.005 0.000 0.210 251 K C 1.943 178.581 176.600 0.063 0.000 1.049 251 K CA 1.389 57.698 56.287 0.036 0.000 0.929 251 K CB -0.176 32.329 32.500 0.010 0.000 0.714 251 K HN 0.129 nan 8.250 nan 0.000 0.440 252 I N 1.188 121.775 120.570 0.029 0.000 2.208 252 I HA -0.312 3.861 4.170 0.005 0.000 0.245 252 I C 2.284 178.414 176.117 0.021 0.000 1.097 252 I CA 1.216 62.526 61.300 0.017 0.000 1.363 252 I CB -0.185 37.814 38.000 -0.003 0.000 1.051 252 I HN 0.227 nan 8.210 nan 0.000 0.413 253 L N -0.451 120.789 121.223 0.030 0.000 2.093 253 L HA -0.257 4.086 4.340 0.005 0.000 0.208 253 L C 2.659 179.554 176.870 0.040 0.000 1.085 253 L CA 1.408 56.263 54.840 0.025 0.000 0.755 253 L CB -0.751 41.323 42.059 0.026 0.000 0.904 253 L HN 0.315 nan 8.230 nan 0.000 0.435 254 H N -0.881 118.182 119.070 -0.011 0.000 2.321 254 H HA -0.183 4.374 4.556 0.003 0.000 0.300 254 H C 2.549 177.871 175.328 -0.010 0.000 1.087 254 H CA 1.853 57.896 56.048 -0.009 0.000 1.319 254 H CB 0.068 29.826 29.762 -0.006 0.000 1.379 254 H HN 0.189 nan 8.280 nan 0.000 0.501 255 S N -0.111 115.594 115.700 0.009 0.000 2.356 255 S HA -0.176 4.297 4.470 0.005 0.000 0.223 255 S C 2.180 176.732 174.600 -0.081 0.000 1.032 255 S CA 1.471 59.648 58.200 -0.038 0.000 1.005 255 S CB -0.182 63.029 63.200 0.017 0.000 0.867 255 S HN 0.514 nan 8.310 nan 0.000 0.449 256 R N 0.589 121.054 120.500 -0.057 0.000 2.152 256 R HA 0.062 4.405 4.340 0.005 0.000 0.232 256 R C 2.331 178.583 176.300 -0.080 0.000 1.117 256 R CA 1.157 57.223 56.100 -0.057 0.000 0.981 256 R CB -0.418 29.858 30.300 -0.039 0.000 0.870 256 R HN 0.491 nan 8.270 nan 0.000 0.451 257 A N 0.671 123.421 122.820 -0.117 0.000 2.238 257 A HA -0.005 4.319 4.320 0.005 0.000 0.208 257 A C 0.601 178.094 177.584 -0.152 0.000 1.177 257 A CA 0.324 52.286 52.037 -0.125 0.000 0.804 257 A CB 0.073 19.001 19.000 -0.120 0.000 0.823 257 A HN 0.087 nan 8.150 nan 0.000 0.482 258 Q N 0.000 119.695 119.800 -0.174 0.000 2.315 258 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 258 Q CA 0.000 55.717 55.803 -0.144 0.000 1.022 258 Q CB 0.000 28.655 28.738 -0.138 0.000 1.108 258 Q HN 0.000 nan 8.270 nan 0.000 0.481