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 2r37_1_B DATA FIRST_RESID 36 DATA SEQUENCE ISGTIYEYGA LTIDGEEYIP FKQYAGKYVL FVNVASYGGL TGQYIELNAL DATA SEQUENCE QEELAPFGLV ILGFPCNQFG KQEPGENSEI LPTLKYVRPG GGFVPNFQLF DATA SEQUENCE EKGDVNGEKE QKFYTFLKNS CPPTSELLGT SDRLFWEPMK VHDIRWNFEK DATA SEQUENCE FLVGPDGIPI MRWHHRTTVS NVKMDILSYM RRQAALGV 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 36 I HA 0.000 nan 4.170 nan 0.000 0.288 36 I C 0.000 176.101 176.117 -0.027 0.000 1.063 36 I CA 0.000 61.360 61.300 0.100 0.000 1.566 36 I CB 0.000 38.065 38.000 0.108 0.000 1.214 37 S N 2.023 117.701 115.700 -0.037 0.000 2.549 37 S HA 0.470 4.940 4.470 0.000 0.000 0.283 37 S C 1.358 175.925 174.600 -0.056 0.000 1.320 37 S CA 1.199 59.357 58.200 -0.070 0.000 1.058 37 S CB 0.450 63.627 63.200 -0.038 0.000 0.882 37 S HN 1.433 nan 8.310 nan 0.000 0.498 38 G N 2.880 111.630 108.800 -0.084 0.000 2.153 38 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 38 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 38 G C 0.175 175.061 174.900 -0.023 0.000 0.994 38 G CA 0.621 45.733 45.100 0.020 0.000 0.698 38 G HN 1.292 nan 8.290 nan 0.000 0.521 39 T N -2.819 111.557 114.554 -0.298 0.000 2.907 39 T HA 0.675 5.025 4.350 0.000 0.000 0.290 39 T C 1.727 176.075 174.700 -0.586 0.000 1.066 39 T CA -0.323 61.569 62.100 -0.346 0.000 1.012 39 T CB 1.526 70.156 68.868 -0.397 0.000 1.184 39 T HN 0.983 nan 8.240 nan 0.000 0.522 40 I N -1.569 118.778 120.570 -0.372 0.000 3.083 40 I HA 0.052 4.223 4.170 0.000 0.000 0.273 40 I C 1.076 177.278 176.117 0.141 0.000 1.297 40 I CA 0.616 61.897 61.300 -0.032 0.000 1.452 40 I CB -0.727 37.320 38.000 0.079 0.000 1.078 40 I HN 0.482 nan 8.210 nan 0.000 0.484 41 Y N 1.955 122.277 120.300 0.038 0.000 2.632 41 Y HA 0.070 4.620 4.550 0.000 0.000 0.301 41 Y C 1.997 177.802 175.900 -0.158 0.000 1.172 41 Y CA 0.012 58.117 58.100 0.008 0.000 1.328 41 Y CB -0.993 37.465 38.460 -0.003 0.000 1.016 41 Y HN 0.396 nan 8.280 nan 0.000 0.529 42 E N -0.989 119.028 120.200 -0.305 0.000 2.502 42 E HA 0.009 4.359 4.350 0.000 0.000 0.194 42 E C -0.684 175.419 176.600 -0.828 0.000 1.062 42 E CA 0.261 56.282 56.400 -0.633 0.000 0.867 42 E CB 0.106 29.258 29.700 -0.913 0.000 0.888 42 E HN 0.369 nan 8.360 nan 0.000 0.510 43 Y N -0.718 119.574 120.300 -0.013 0.000 2.662 43 Y HA 0.684 5.234 4.550 0.000 0.000 0.335 43 Y C 0.695 176.306 175.900 -0.481 0.000 1.066 43 Y CA -1.048 57.005 58.100 -0.078 0.000 1.116 43 Y CB 1.871 40.385 38.460 0.090 0.000 1.308 43 Y HN -0.141 nan 8.280 nan 0.000 0.502 44 G N -0.659 107.799 108.800 -0.569 0.000 2.548 44 G HA2 0.748 4.709 3.960 0.000 0.000 0.301 44 G HA3 0.748 4.709 3.960 0.000 0.000 0.301 44 G C -2.116 172.242 174.900 -0.904 0.000 1.349 44 G CA -0.283 43.982 45.100 -1.392 0.000 0.792 44 G HN 0.995 nan 8.290 nan 0.000 0.481 45 A N -1.216 121.042 122.820 -0.936 0.000 2.612 45 A HA 0.724 5.044 4.320 0.000 0.000 0.293 45 A C -1.927 175.668 177.584 0.019 0.000 1.075 45 A CA -0.573 51.365 52.037 -0.165 0.000 0.680 45 A CB 1.734 20.774 19.000 0.067 0.000 1.279 45 A HN 1.653 nan 8.150 nan 0.000 0.411 46 L N 1.786 123.229 121.223 0.367 0.000 2.292 46 L HA 0.581 4.921 4.340 0.000 0.000 0.284 46 L C 1.146 178.239 176.870 0.370 0.000 1.065 46 L CA 0.540 55.596 54.840 0.359 0.000 0.806 46 L CB 1.123 43.383 42.059 0.336 0.000 1.175 46 L HN 0.979 nan 8.230 nan 0.000 0.431 47 T N 1.415 116.047 114.554 0.130 0.000 2.855 47 T HA 0.050 4.401 4.350 0.000 0.000 0.314 47 T C 1.468 176.131 174.700 -0.062 0.000 1.077 47 T CA 0.010 62.005 62.100 -0.176 0.000 1.095 47 T CB 0.302 69.035 68.868 -0.225 0.000 0.987 47 T HN 0.666 nan 8.240 nan 0.000 0.546 48 I N 0.840 121.327 120.570 -0.138 0.000 2.493 48 I HA -0.130 4.040 4.170 0.000 0.000 0.254 48 I C 1.714 177.824 176.117 -0.012 0.000 1.160 48 I CA 1.563 62.843 61.300 -0.035 0.000 1.445 48 I CB -0.175 37.789 38.000 -0.059 0.000 1.086 48 I HN 0.854 nan 8.210 nan 0.000 0.433 49 D N 0.103 120.480 120.400 -0.038 0.000 2.349 49 D HA 0.041 4.681 4.640 0.000 0.000 0.224 49 D C 1.574 177.881 176.300 0.012 0.000 1.029 49 D CA 0.775 54.766 54.000 -0.015 0.000 0.879 49 D CB -0.273 40.507 40.800 -0.034 0.000 0.906 49 D HN 0.377 nan 8.370 nan 0.000 0.528 50 G N 0.374 109.194 108.800 0.033 0.000 2.162 50 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 50 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 50 G C 0.965 175.899 174.900 0.057 0.000 0.976 50 G CA 0.425 45.562 45.100 0.061 0.000 0.655 50 G HN 0.374 nan 8.290 nan 0.000 0.533 51 E N 0.016 120.236 120.200 0.034 0.000 2.276 51 E HA 0.120 4.470 4.350 0.000 0.000 0.193 51 E C 0.938 177.566 176.600 0.045 0.000 0.983 51 E CA 0.814 57.231 56.400 0.029 0.000 0.861 51 E CB 0.529 30.232 29.700 0.006 0.000 0.817 51 E HN 0.775 nan 8.360 nan 0.000 0.485 52 E N -0.143 120.091 120.200 0.057 0.000 2.278 52 E HA 0.123 4.474 4.350 0.000 0.000 0.272 52 E C -1.632 175.052 176.600 0.141 0.000 0.890 52 E CA -0.584 55.863 56.400 0.078 0.000 0.770 52 E CB 1.269 30.988 29.700 0.031 0.000 1.212 52 E HN -0.122 nan 8.360 nan 0.000 0.415 53 Y N 5.369 125.705 120.300 0.061 0.000 2.336 53 Y HA 0.396 4.946 4.550 0.000 0.000 0.335 53 Y C -0.699 175.246 175.900 0.075 0.000 1.046 53 Y CA -0.296 57.853 58.100 0.082 0.000 1.198 53 Y CB 0.575 39.061 38.460 0.043 0.000 1.182 53 Y HN 0.457 nan 8.280 nan 0.000 0.502 54 I N 9.903 130.241 120.570 -0.387 0.000 2.330 54 I HA 0.299 4.469 4.170 0.000 0.000 0.286 54 I C -2.348 173.453 176.117 -0.527 0.000 1.025 54 I CA -2.296 58.868 61.300 -0.226 0.000 1.197 54 I CB 1.193 39.278 38.000 0.142 0.000 1.358 54 I HN 0.498 nan 8.210 nan 0.000 0.467 55 P HA 0.113 nan 4.420 nan 0.000 0.276 55 P C 0.215 177.465 177.300 -0.084 0.000 1.235 55 P CA -0.198 62.771 63.100 -0.218 0.000 0.772 55 P CB 0.422 32.126 31.700 0.007 0.000 0.871 56 F N 2.172 122.155 119.950 0.055 0.000 2.699 56 F HA -0.064 4.464 4.527 0.001 0.000 0.298 56 F C 2.143 178.095 175.800 0.253 0.000 1.154 56 F CA 0.621 58.751 58.000 0.217 0.000 1.457 56 F CB -1.065 38.125 39.000 0.316 0.000 1.106 56 F HN 0.366 nan 8.300 nan 0.000 0.585 57 K N 0.486 121.035 120.400 0.248 0.000 2.360 57 K HA -0.223 4.098 4.320 0.000 0.000 0.201 57 K C 1.403 177.891 176.600 -0.188 0.000 1.046 57 K CA 1.413 57.624 56.287 -0.127 0.000 0.940 57 K CB -0.623 31.767 32.500 -0.183 0.000 0.748 57 K HN 0.334 nan 8.250 nan 0.000 0.465 58 Q N -0.034 119.656 119.800 -0.184 0.000 2.364 58 Q HA -0.113 4.227 4.340 0.000 0.000 0.209 58 Q C 0.494 176.286 176.000 -0.346 0.000 0.977 58 Q CA 1.219 56.828 55.803 -0.324 0.000 0.885 58 Q CB -0.077 28.382 28.738 -0.465 0.000 0.941 58 Q HN 0.589 nan 8.270 nan 0.000 0.464 59 Y N -0.431 119.942 120.300 0.121 0.000 2.571 59 Y HA 0.338 4.888 4.550 0.001 0.000 0.275 59 Y C 0.640 176.628 175.900 0.147 0.000 1.179 59 Y CA -0.931 57.251 58.100 0.137 0.000 1.242 59 Y CB 0.361 38.918 38.460 0.162 0.000 1.126 59 Y HN -0.050 nan 8.280 nan 0.000 0.524 60 A N 0.529 123.401 122.820 0.088 0.000 2.540 60 A HA 0.391 4.712 4.320 0.000 0.000 0.239 60 A C 1.577 179.210 177.584 0.083 0.000 1.061 60 A CA 0.927 52.961 52.037 -0.005 0.000 0.758 60 A CB -0.593 18.211 19.000 -0.327 0.000 0.991 60 A HN 0.923 nan 8.150 nan 0.000 0.502 61 G N 1.437 110.308 108.800 0.118 0.000 2.176 61 G HA2 -0.196 3.764 3.960 0.000 0.000 0.253 61 G HA3 -0.196 3.764 3.960 0.000 0.000 0.253 61 G C 0.248 175.203 174.900 0.091 0.000 0.979 61 G CA 0.667 45.814 45.100 0.079 0.000 0.641 61 G HN 0.756 nan 8.290 nan 0.000 0.530 62 K N -0.322 120.157 120.400 0.132 0.000 2.208 62 K HA 0.579 4.899 4.320 0.000 0.000 0.247 62 K C -0.588 176.063 176.600 0.086 0.000 0.953 62 K CA -0.917 55.464 56.287 0.156 0.000 0.837 62 K CB 1.209 33.838 32.500 0.216 0.000 1.131 62 K HN 0.131 nan 8.250 nan 0.000 0.431 63 Y N 0.235 120.612 120.300 0.129 0.000 2.335 63 Y HA 0.180 4.730 4.550 0.000 0.000 0.331 63 Y C 0.389 176.311 175.900 0.036 0.000 1.094 63 Y CA -0.316 57.847 58.100 0.104 0.000 1.253 63 Y CB 1.041 39.569 38.460 0.112 0.000 1.203 63 Y HN 0.047 nan 8.280 nan 0.000 0.508 64 V N 5.511 125.517 119.914 0.153 0.000 2.487 64 V HA 0.296 4.417 4.120 0.000 0.000 0.298 64 V C -0.910 175.214 176.094 0.050 0.000 1.028 64 V CA -0.894 61.382 62.300 -0.040 0.000 0.860 64 V CB 1.748 33.464 31.823 -0.179 0.000 0.991 64 V HN 0.476 nan 8.190 nan 0.000 0.427 65 L N 5.661 126.845 121.223 -0.065 0.000 2.276 65 L HA 0.606 4.946 4.340 0.000 0.000 0.286 65 L C -0.827 176.022 176.870 -0.034 0.000 1.024 65 L CA 0.154 55.022 54.840 0.046 0.000 0.826 65 L CB 0.571 42.609 42.059 -0.035 0.000 1.211 65 L HN 0.473 nan 8.230 nan 0.000 0.422 66 F N 4.943 124.961 119.950 0.112 0.000 2.424 66 F HA 0.493 5.020 4.527 0.000 0.000 0.356 66 F C 0.060 176.054 175.800 0.323 0.000 1.110 66 F CA -0.374 57.746 58.000 0.200 0.000 1.161 66 F CB 1.172 40.219 39.000 0.078 0.000 1.115 66 F HN 0.112 nan 8.300 nan 0.000 0.507 67 V N 4.436 124.612 119.914 0.436 0.000 2.483 67 V HA 0.257 4.378 4.120 0.000 0.000 0.297 67 V C -0.490 175.812 176.094 0.347 0.000 1.027 67 V CA -1.230 61.256 62.300 0.309 0.000 0.855 67 V CB 1.676 33.547 31.823 0.080 0.000 0.995 67 V HN 0.727 nan 8.190 nan 0.000 0.424 68 N N 4.706 123.551 118.700 0.241 0.000 2.488 68 N HA 0.457 5.197 4.740 0.000 0.000 0.274 68 N C -0.466 174.841 175.510 -0.339 0.000 1.111 68 N CA -0.265 52.834 53.050 0.081 0.000 0.974 68 N CB 2.334 40.802 38.487 -0.032 0.000 1.089 68 N HN 0.569 nan 8.380 nan 0.000 0.465 69 V N -1.686 118.037 119.914 -0.318 0.000 3.046 69 V HA 1.027 5.147 4.120 0.000 0.000 0.316 69 V C -0.301 175.580 176.094 -0.356 0.000 1.104 69 V CA -1.096 60.783 62.300 -0.702 0.000 1.006 69 V CB 1.131 32.765 31.823 -0.316 0.000 1.058 69 V HN 1.064 nan 8.190 nan 0.000 0.440 70 A N 1.065 123.727 122.820 -0.263 0.000 2.594 70 A HA 0.748 5.068 4.320 0.000 0.000 0.295 70 A C 0.167 177.925 177.584 0.291 0.000 1.071 70 A CA 0.085 52.167 52.037 0.076 0.000 0.685 70 A CB 1.542 20.573 19.000 0.052 0.000 1.285 70 A HN 1.021 nan 8.150 nan 0.000 0.405 71 S N -0.458 115.354 115.700 0.187 0.000 2.503 71 S HA 0.113 4.583 4.470 0.000 0.000 0.217 71 S C -0.057 174.384 174.600 -0.265 0.000 0.999 71 S CA 0.909 59.099 58.200 -0.016 0.000 0.914 71 S CB -0.218 62.884 63.200 -0.165 0.000 0.782 71 S HN 0.603 nan 8.310 nan 0.000 0.520 72 Y N 1.443 121.845 120.300 0.169 0.000 2.699 72 Y HA 0.463 5.013 4.550 0.000 0.000 0.282 72 Y C 1.014 177.025 175.900 0.185 0.000 1.058 72 Y CA -0.940 57.249 58.100 0.147 0.000 1.194 72 Y CB 0.191 38.716 38.460 0.108 0.000 1.193 72 Y HN 0.148 nan 8.280 nan 0.000 0.562 73 G N -0.598 108.393 108.800 0.319 0.000 2.451 73 G HA2 0.394 4.354 3.960 0.000 0.000 0.303 73 G HA3 0.394 4.354 3.960 0.000 0.000 0.303 73 G C 1.087 176.155 174.900 0.281 0.000 1.166 73 G CA -0.140 45.174 45.100 0.356 0.000 0.884 73 G HN 0.408 nan 8.290 nan 0.000 0.514 74 G N -0.388 108.593 108.800 0.302 0.000 2.470 74 G HA2 -0.104 3.856 3.960 0.000 0.000 0.220 74 G HA3 -0.104 3.856 3.960 0.000 0.000 0.220 74 G C 1.233 176.193 174.900 0.099 0.000 1.121 74 G CA 0.374 45.587 45.100 0.189 0.000 0.766 74 G HN 0.427 nan 8.290 nan 0.000 0.553 75 L N 0.485 121.760 121.223 0.087 0.000 2.667 75 L HA 0.150 4.491 4.340 0.000 0.000 0.232 75 L C 2.320 178.844 176.870 -0.576 0.000 1.138 75 L CA -0.052 54.669 54.840 -0.200 0.000 0.921 75 L CB 0.205 42.158 42.059 -0.176 0.000 1.180 75 L HN 0.012 nan 8.230 nan 0.000 0.487 76 T N 0.236 114.671 114.554 -0.198 0.000 2.849 76 T HA -0.151 4.199 4.350 0.000 0.000 0.270 76 T C 1.990 176.630 174.700 -0.099 0.000 1.066 76 T CA 1.476 63.556 62.100 -0.033 0.000 1.130 76 T CB -0.200 68.775 68.868 0.180 0.000 0.864 76 T HN 0.598 nan 8.240 nan 0.000 0.481 77 G N 0.919 109.620 108.800 -0.165 0.000 2.479 77 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 77 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 77 G C 1.394 176.176 174.900 -0.197 0.000 1.115 77 G CA 0.371 45.370 45.100 -0.167 0.000 0.757 77 G HN 0.488 nan 8.290 nan 0.000 0.560 78 Q N -0.922 118.684 119.800 -0.323 0.000 2.297 78 Q HA -0.144 4.197 4.340 0.000 0.000 0.208 78 Q C 2.017 177.928 176.000 -0.147 0.000 0.981 78 Q CA 0.820 56.437 55.803 -0.309 0.000 0.876 78 Q CB -0.232 28.186 28.738 -0.533 0.000 0.921 78 Q HN 0.662 nan 8.270 nan 0.000 0.446 79 Y N 0.594 120.796 120.300 -0.164 0.000 2.151 79 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 79 Y C 2.009 177.913 175.900 0.008 0.000 1.166 79 Y CA 1.393 59.498 58.100 0.008 0.000 1.163 79 Y CB -0.177 38.145 38.460 -0.231 0.000 0.974 79 Y HN 0.119 nan 8.280 nan 0.000 0.511 80 I N -0.297 120.246 120.570 -0.046 0.000 2.226 80 I HA -0.300 3.871 4.170 0.000 0.000 0.245 80 I C 2.086 178.276 176.117 0.122 0.000 1.100 80 I CA 1.631 62.968 61.300 0.060 0.000 1.374 80 I CB -0.398 37.572 38.000 -0.050 0.000 1.057 80 I HN 0.276 nan 8.210 nan 0.000 0.413 81 E N 0.653 120.871 120.200 0.030 0.000 2.152 81 E HA -0.151 4.199 4.350 0.000 0.000 0.192 81 E C 2.335 178.938 176.600 0.005 0.000 0.983 81 E CA 0.938 57.336 56.400 -0.005 0.000 0.818 81 E CB -0.063 29.596 29.700 -0.069 0.000 0.758 81 E HN 0.487 nan 8.360 nan 0.000 0.467 82 L N 1.096 122.341 121.223 0.037 0.000 2.056 82 L HA -0.167 4.173 4.340 0.000 0.000 0.207 82 L C 2.086 179.027 176.870 0.117 0.000 1.078 82 L CA 0.752 55.585 54.840 -0.012 0.000 0.749 82 L CB -0.367 41.641 42.059 -0.086 0.000 0.901 82 L HN 0.092 nan 8.230 nan 0.000 0.433 83 N N 0.288 119.199 118.700 0.352 0.000 2.104 83 N HA -0.174 4.567 4.740 0.000 0.000 0.190 83 N C 1.839 177.446 175.510 0.162 0.000 1.024 83 N CA 1.581 54.836 53.050 0.341 0.000 0.853 83 N CB -0.293 38.418 38.487 0.374 0.000 1.008 83 N HN 0.319 nan 8.380 nan 0.000 0.424 84 A N 0.307 123.194 122.820 0.112 0.000 1.902 84 A HA -0.079 4.241 4.320 0.000 0.000 0.217 84 A C 2.151 179.737 177.584 0.005 0.000 1.181 84 A CA 0.981 53.047 52.037 0.048 0.000 0.623 84 A CB -0.753 18.263 19.000 0.027 0.000 0.818 84 A HN 0.268 nan 8.150 nan 0.000 0.443 85 L N -0.388 120.817 121.223 -0.030 0.000 2.046 85 L HA -0.186 4.154 4.340 0.000 0.000 0.208 85 L C 2.492 179.323 176.870 -0.065 0.000 1.077 85 L CA 2.717 57.505 54.840 -0.086 0.000 0.747 85 L CB -0.789 41.182 42.059 -0.147 0.000 0.896 85 L HN 0.503 nan 8.230 nan 0.000 0.432 86 Q N -0.321 119.463 119.800 -0.027 0.000 2.050 86 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 86 Q C 2.349 178.374 176.000 0.042 0.000 0.980 86 Q CA 2.246 58.056 55.803 0.011 0.000 0.840 86 Q CB -0.476 28.317 28.738 0.092 0.000 0.898 86 Q HN 0.534 nan 8.270 nan 0.000 0.424 87 E N -0.025 120.205 120.200 0.051 0.000 2.047 87 E HA -0.190 4.160 4.350 0.000 0.000 0.191 87 E C 1.821 178.452 176.600 0.052 0.000 0.987 87 E CA 1.498 57.930 56.400 0.054 0.000 0.799 87 E CB -0.242 29.488 29.700 0.049 0.000 0.752 87 E HN 0.700 nan 8.360 nan 0.000 0.449 88 E N -0.808 119.404 120.200 0.021 0.000 2.072 88 E HA -0.102 4.249 4.350 0.000 0.000 0.191 88 E C 1.831 178.439 176.600 0.014 0.000 0.985 88 E CA 1.204 57.608 56.400 0.008 0.000 0.801 88 E CB -0.030 29.633 29.700 -0.061 0.000 0.750 88 E HN 0.228 nan 8.360 nan 0.000 0.452 89 L N -0.217 120.985 121.223 -0.034 0.000 2.607 89 L HA 0.200 4.540 4.340 0.000 0.000 0.228 89 L C 1.769 178.741 176.870 0.170 0.000 1.123 89 L CA 0.311 55.121 54.840 -0.049 0.000 0.890 89 L CB -0.092 41.852 42.059 -0.192 0.000 1.103 89 L HN 0.011 nan 8.230 nan 0.000 0.468 90 A N 0.914 123.822 122.820 0.147 0.000 1.917 90 A HA -0.122 4.198 4.320 0.000 0.000 0.219 90 A C -0.114 177.585 177.584 0.193 0.000 1.182 90 A CA 1.779 53.905 52.037 0.149 0.000 0.633 90 A CB -1.709 17.355 19.000 0.107 0.000 0.819 90 A HN 0.332 nan 8.150 nan 0.000 0.448 91 P HA -0.060 nan 4.420 nan 0.000 0.225 91 P C 0.552 177.880 177.300 0.047 0.000 1.148 91 P CA 0.798 63.968 63.100 0.117 0.000 0.779 91 P CB -0.160 31.572 31.700 0.054 0.000 0.780 92 F N -1.825 118.151 119.950 0.042 0.000 2.727 92 F HA 0.370 4.897 4.527 0.000 0.000 0.302 92 F C 1.609 177.475 175.800 0.111 0.000 1.097 92 F CA 0.246 58.276 58.000 0.051 0.000 1.330 92 F CB -0.128 38.870 39.000 -0.003 0.000 1.084 92 F HN -0.039 nan 8.300 nan 0.000 0.578 93 G N 1.263 110.235 108.800 0.287 0.000 2.131 93 G HA2 -0.266 3.694 3.960 0.000 0.000 0.223 93 G HA3 -0.266 3.694 3.960 0.000 0.000 0.223 93 G C -0.282 174.790 174.900 0.286 0.000 0.990 93 G CA -0.419 44.847 45.100 0.276 0.000 0.671 93 G HN 0.211 nan 8.290 nan 0.000 0.521 94 L N 1.253 122.603 121.223 0.211 0.000 2.331 94 L HA 0.722 5.063 4.340 0.000 0.000 0.278 94 L C 0.161 177.075 176.870 0.073 0.000 1.106 94 L CA -0.573 54.349 54.840 0.137 0.000 0.824 94 L CB 1.647 43.731 42.059 0.041 0.000 1.142 94 L HN 0.099 nan 8.230 nan 0.000 0.443 95 V N 6.617 126.536 119.914 0.009 0.000 2.487 95 V HA 0.448 4.568 4.120 0.000 0.000 0.298 95 V C 0.088 176.069 176.094 -0.189 0.000 1.028 95 V CA -0.586 61.661 62.300 -0.088 0.000 0.860 95 V CB 1.615 33.325 31.823 -0.188 0.000 0.991 95 V HN 0.596 nan 8.190 nan 0.000 0.427 96 I N 5.577 126.039 120.570 -0.179 0.000 2.353 96 I HA 0.464 4.634 4.170 0.000 0.000 0.293 96 I C -0.611 175.385 176.117 -0.203 0.000 0.992 96 I CA -0.381 60.740 61.300 -0.297 0.000 1.268 96 I CB 1.306 38.964 38.000 -0.570 0.000 1.387 96 I HN 0.331 nan 8.210 nan 0.000 0.478 97 L N 5.467 126.537 121.223 -0.256 0.000 2.362 97 L HA 0.653 4.993 4.340 0.000 0.000 0.275 97 L C 0.187 177.053 176.870 -0.008 0.000 0.998 97 L CA -0.622 54.152 54.840 -0.110 0.000 0.820 97 L CB 1.894 43.694 42.059 -0.432 0.000 1.270 97 L HN 0.657 nan 8.230 nan 0.000 0.415 98 G N 1.977 110.830 108.800 0.088 0.000 2.416 98 G HA2 0.676 4.637 3.960 0.000 0.000 0.324 98 G HA3 0.676 4.637 3.960 0.000 0.000 0.324 98 G C -1.312 173.516 174.900 -0.121 0.000 1.194 98 G CA -0.219 44.972 45.100 0.152 0.000 0.922 98 G HN 0.322 nan 8.290 nan 0.000 0.467 99 F N 2.825 122.989 119.950 0.357 0.000 2.430 99 F HA 0.353 4.880 4.527 0.000 0.000 0.362 99 F C -2.118 173.822 175.800 0.234 0.000 1.103 99 F CA -2.184 56.047 58.000 0.385 0.000 1.045 99 F CB 2.535 41.864 39.000 0.547 0.000 1.276 99 F HN 0.202 nan 8.300 nan 0.000 0.444 100 P HA 0.093 nan 4.420 nan 0.000 0.268 100 P C -0.743 176.663 177.300 0.178 0.000 1.205 100 P CA -0.119 63.095 63.100 0.190 0.000 0.771 100 P CB 0.859 32.662 31.700 0.173 0.000 0.858 101 C N 3.516 122.880 119.300 0.107 0.000 2.811 101 C HA 0.382 4.842 4.460 0.000 0.000 0.352 101 C C 0.675 175.689 174.990 0.040 0.000 1.098 101 C CA -0.391 58.670 59.018 0.072 0.000 1.295 101 C CB 0.677 28.465 27.740 0.081 0.000 1.758 101 C HN 0.547 nan 8.230 nan 0.000 0.488 102 N N 1.756 120.450 118.700 -0.010 0.000 2.276 102 N HA 0.165 4.905 4.740 0.000 0.000 0.212 102 N C 1.093 176.536 175.510 -0.111 0.000 1.127 102 N CA 0.308 53.334 53.050 -0.041 0.000 0.834 102 N CB 0.174 38.636 38.487 -0.041 0.000 1.014 102 N HN 0.829 nan 8.380 nan 0.000 0.491 103 Q N -0.904 118.756 119.800 -0.233 0.000 2.360 103 Q HA 0.150 4.490 4.340 0.000 0.000 0.202 103 Q C -0.729 175.036 176.000 -0.392 0.000 0.915 103 Q CA 0.379 55.987 55.803 -0.324 0.000 0.943 103 Q CB 0.376 28.793 28.738 -0.536 0.000 1.064 103 Q HN 0.268 nan 8.270 nan 0.000 0.511 104 F N -0.035 119.899 119.950 -0.026 0.000 2.434 104 F HA 0.400 4.928 4.527 0.000 0.000 0.367 104 F C 0.909 176.492 175.800 -0.362 0.000 1.093 104 F CA -0.737 57.021 58.000 -0.405 0.000 1.085 104 F CB 1.370 39.690 39.000 -1.133 0.000 1.322 104 F HN 0.032 nan 8.300 nan 0.000 0.452 105 G N 1.996 111.003 108.800 0.345 0.000 2.166 105 G HA2 -0.379 3.581 3.960 0.000 0.000 0.260 105 G HA3 -0.379 3.581 3.960 0.000 0.000 0.260 105 G C 0.555 175.560 174.900 0.176 0.000 0.986 105 G CA 0.222 45.605 45.100 0.473 0.000 0.683 105 G HN 0.688 nan 8.290 nan 0.000 0.527 106 K N -1.560 118.809 120.400 -0.051 0.000 3.451 106 K HA -0.250 4.071 4.320 0.000 0.000 0.273 106 K C 0.898 177.473 176.600 -0.041 0.000 0.944 106 K CA 1.232 57.396 56.287 -0.204 0.000 0.734 106 K CB -0.877 31.361 32.500 -0.436 0.000 1.437 106 K HN 0.710 nan 8.250 nan 0.000 0.454 107 Q N 0.319 120.141 119.800 0.037 0.000 2.220 107 Q HA 0.025 4.366 4.340 0.000 0.000 0.205 107 Q C -0.226 175.897 176.000 0.205 0.000 0.865 107 Q CA 0.117 56.009 55.803 0.147 0.000 0.960 107 Q CB 0.495 29.335 28.738 0.170 0.000 1.097 107 Q HN 0.272 nan 8.270 nan 0.000 0.493 108 E N 0.623 120.898 120.200 0.125 0.000 3.666 108 E HA 0.125 4.475 4.350 0.000 0.000 0.230 108 E C -2.128 174.532 176.600 0.100 0.000 1.235 108 E CA -1.709 54.780 56.400 0.149 0.000 1.096 108 E CB 0.729 30.493 29.700 0.108 0.000 1.287 108 E HN -0.048 nan 8.360 nan 0.000 0.406 109 P HA 0.066 nan 4.420 nan 0.000 0.229 109 P C 0.745 178.078 177.300 0.054 0.000 1.160 109 P CA 0.210 63.329 63.100 0.031 0.000 0.777 109 P CB 0.307 31.997 31.700 -0.018 0.000 0.814 110 G N 1.163 110.025 108.800 0.103 0.000 2.544 110 G HA2 0.065 4.026 3.960 0.000 0.000 0.242 110 G HA3 0.065 4.026 3.960 0.000 0.000 0.242 110 G C 0.196 175.138 174.900 0.069 0.000 1.247 110 G CA -0.275 44.881 45.100 0.092 0.000 0.840 110 G HN -0.013 nan 8.290 nan 0.000 0.578 111 E N 0.692 120.926 120.200 0.057 0.000 2.425 111 E HA -0.031 4.319 4.350 0.000 0.000 0.258 111 E C 1.275 177.910 176.600 0.058 0.000 1.151 111 E CA -0.456 55.975 56.400 0.052 0.000 0.958 111 E CB 0.492 30.217 29.700 0.042 0.000 0.968 111 E HN 0.456 nan 8.360 nan 0.000 0.451 112 N N 0.739 119.474 118.700 0.059 0.000 2.094 112 N HA -0.174 4.567 4.740 0.000 0.000 0.191 112 N C 1.603 177.138 175.510 0.041 0.000 1.023 112 N CA 1.701 54.786 53.050 0.058 0.000 0.857 112 N CB -0.299 38.226 38.487 0.063 0.000 1.013 112 N HN 0.468 nan 8.380 nan 0.000 0.426 113 S N 0.054 115.776 115.700 0.036 0.000 2.507 113 S HA 0.003 4.473 4.470 0.000 0.000 0.235 113 S C 1.416 176.036 174.600 0.033 0.000 0.988 113 S CA 0.643 58.859 58.200 0.028 0.000 0.944 113 S CB -0.103 63.112 63.200 0.025 0.000 0.762 113 S HN 0.354 nan 8.310 nan 0.000 0.526 114 E N 0.339 120.566 120.200 0.045 0.000 2.452 114 E HA 0.274 4.624 4.350 0.000 0.000 0.197 114 E C 1.498 178.134 176.600 0.059 0.000 1.022 114 E CA 0.092 56.527 56.400 0.058 0.000 0.890 114 E CB -0.043 29.697 29.700 0.068 0.000 0.918 114 E HN 0.557 nan 8.360 nan 0.000 0.496 115 I N 0.840 121.438 120.570 0.047 0.000 2.233 115 I HA -0.248 3.922 4.170 0.000 0.000 0.243 115 I C 2.199 178.311 176.117 -0.009 0.000 1.093 115 I CA 1.032 62.353 61.300 0.035 0.000 1.380 115 I CB -0.085 37.945 38.000 0.051 0.000 1.067 115 I HN 0.115 nan 8.210 nan 0.000 0.413 116 L N 0.512 121.720 121.223 -0.025 0.000 2.046 116 L HA -0.136 4.204 4.340 0.000 0.000 0.208 116 L C -0.280 176.561 176.870 -0.048 0.000 1.077 116 L CA 1.556 56.355 54.840 -0.069 0.000 0.747 116 L CB -1.884 40.122 42.059 -0.088 0.000 0.896 116 L HN 0.181 nan 8.230 nan 0.000 0.432 117 P HA -0.143 nan 4.420 nan 0.000 0.216 117 P C 1.545 178.928 177.300 0.138 0.000 1.150 117 P CA 1.467 64.650 63.100 0.137 0.000 0.837 117 P CB -0.126 31.675 31.700 0.167 0.000 0.786 118 T N -0.251 114.343 114.554 0.067 0.000 2.777 118 T HA -0.077 4.273 4.350 0.000 0.000 0.266 118 T C 1.775 176.442 174.700 -0.055 0.000 1.040 118 T CA 1.049 63.168 62.100 0.031 0.000 1.141 118 T CB -0.920 67.950 68.868 0.003 0.000 0.868 118 T HN 0.071 nan 8.240 nan 0.000 0.444 119 L N 0.643 121.805 121.223 -0.102 0.000 2.046 119 L HA -0.076 4.265 4.340 0.000 0.000 0.208 119 L C 2.701 179.533 176.870 -0.064 0.000 1.077 119 L CA 1.363 56.121 54.840 -0.137 0.000 0.747 119 L CB -0.478 41.470 42.059 -0.186 0.000 0.896 119 L HN 0.196 nan 8.230 nan 0.000 0.432 120 K N -0.669 119.644 120.400 -0.146 0.000 2.103 120 K HA -0.149 4.171 4.320 0.000 0.000 0.204 120 K C 1.626 177.980 176.600 -0.411 0.000 1.052 120 K CA 1.402 57.483 56.287 -0.343 0.000 0.945 120 K CB 0.107 32.237 32.500 -0.617 0.000 0.722 120 K HN 0.197 nan 8.250 nan 0.000 0.443 121 Y N -1.408 118.889 120.300 -0.005 0.000 2.444 121 Y HA 0.130 4.680 4.550 -0.000 0.000 0.252 121 Y C 1.399 177.299 175.900 0.001 0.000 1.091 121 Y CA -0.271 57.829 58.100 0.001 0.000 1.276 121 Y CB 1.033 39.495 38.460 0.003 0.000 1.170 121 Y HN -0.163 nan 8.280 nan 0.000 0.517 122 V N -1.068 118.910 119.914 0.107 0.000 3.097 122 V HA 0.296 4.417 4.120 0.000 0.000 0.223 122 V C 0.156 176.243 176.094 -0.013 0.000 1.199 122 V CA 0.028 62.366 62.300 0.065 0.000 1.260 122 V CB 0.756 32.626 31.823 0.078 0.000 1.155 122 V HN -0.024 nan 8.190 nan 0.000 0.509 123 R N 0.216 120.655 120.500 -0.102 0.000 2.508 123 R HA 0.291 4.631 4.340 0.000 0.000 0.283 123 R C -2.619 173.554 176.300 -0.213 0.000 1.120 123 R CA -1.324 54.688 56.100 -0.147 0.000 0.958 123 R CB 2.539 32.734 30.300 -0.175 0.000 1.215 123 R HN 0.081 nan 8.270 nan 0.000 0.427 124 P HA -0.056 nan 4.420 nan 0.000 0.218 124 P C 0.487 177.722 177.300 -0.108 0.000 1.148 124 P CA 1.697 64.664 63.100 -0.221 0.000 0.822 124 P CB 0.212 31.648 31.700 -0.439 0.000 0.784 125 G N -1.910 106.848 108.800 -0.070 0.000 2.642 125 G HA2 0.083 4.044 3.960 0.000 0.000 0.231 125 G HA3 0.083 4.044 3.960 0.000 0.000 0.231 125 G C 0.661 175.561 174.900 -0.000 0.000 1.338 125 G CA -0.020 45.069 45.100 -0.019 0.000 0.883 125 G HN 0.684 nan 8.290 nan 0.000 0.570 126 G N -1.324 107.481 108.800 0.009 0.000 2.258 126 G HA2 0.354 4.314 3.960 0.000 0.000 0.274 126 G HA3 0.354 4.314 3.960 0.000 0.000 0.274 126 G C 1.978 176.870 174.900 -0.013 0.000 1.021 126 G CA 1.073 46.180 45.100 0.012 0.000 0.798 126 G HN 3.116 nan 8.290 nan 0.000 0.507 127 G N -1.845 106.899 108.800 -0.092 0.000 2.141 127 G HA2 -0.076 3.884 3.960 0.000 0.000 0.242 127 G HA3 -0.076 3.884 3.960 0.000 0.000 0.242 127 G C 0.404 175.222 174.900 -0.137 0.000 0.982 127 G CA 0.330 45.333 45.100 -0.163 0.000 0.662 127 G HN 1.858 nan 8.290 nan 0.000 0.527 128 F N 1.367 121.195 119.950 -0.203 0.000 2.578 128 F HA 0.471 4.998 4.527 0.001 0.000 0.376 128 F C 0.354 176.019 175.800 -0.226 0.000 1.085 128 F CA 0.139 58.030 58.000 -0.182 0.000 1.260 128 F CB 0.869 39.766 39.000 -0.171 0.000 1.095 128 F HN 0.085 nan 8.300 nan 0.000 0.573 129 V N 7.713 126.951 119.914 -1.127 0.000 2.577 129 V HA 0.330 4.450 4.120 0.000 0.000 0.303 129 V C -2.237 173.135 176.094 -1.204 0.000 1.042 129 V CA -1.924 59.822 62.300 -0.923 0.000 0.872 129 V CB 1.721 33.249 31.823 -0.492 0.000 0.998 129 V HN 0.634 nan 8.190 nan 0.000 0.423 130 P HA 0.135 nan 4.420 nan 0.000 0.268 130 P C 0.079 177.061 177.300 -0.530 0.000 1.204 130 P CA -0.034 62.640 63.100 -0.711 0.000 0.768 130 P CB 0.396 31.616 31.700 -0.799 0.000 0.842 131 N N 2.259 120.783 118.700 -0.294 0.000 2.313 131 N HA 0.065 4.806 4.740 0.000 0.000 0.207 131 N C -0.458 175.069 175.510 0.029 0.000 1.141 131 N CA -0.259 52.729 53.050 -0.103 0.000 0.830 131 N CB -0.676 37.814 38.487 0.005 0.000 1.008 131 N HN 0.350 nan 8.380 nan 0.000 0.481 132 F N -2.885 117.052 119.950 -0.022 0.000 2.620 132 F HA 0.631 5.159 4.527 0.001 0.000 0.320 132 F C -0.011 175.756 175.800 -0.056 0.000 1.069 132 F CA -1.841 56.145 58.000 -0.024 0.000 0.953 132 F CB 0.806 39.803 39.000 -0.005 0.000 1.322 132 F HN -0.251 nan 8.300 nan 0.000 0.479 133 Q N 1.900 121.746 119.800 0.077 0.000 2.297 133 Q HA 0.448 4.788 4.340 0.000 0.000 0.267 133 Q C -1.382 174.503 176.000 -0.193 0.000 1.006 133 Q CA 0.138 55.844 55.803 -0.162 0.000 0.896 133 Q CB 0.677 29.281 28.738 -0.224 0.000 1.186 133 Q HN 0.753 nan 8.270 nan 0.000 0.392 134 L N 4.688 125.709 121.223 -0.336 0.000 2.322 134 L HA 0.514 4.854 4.340 0.000 0.000 0.279 134 L C -0.441 176.120 176.870 -0.515 0.000 1.036 134 L CA -0.676 54.016 54.840 -0.247 0.000 0.807 134 L CB 0.758 42.751 42.059 -0.110 0.000 1.226 134 L HN 0.624 nan 8.230 nan 0.000 0.433 135 F N -0.117 119.714 119.950 -0.197 0.000 2.509 135 F HA 0.340 4.868 4.527 0.000 0.000 0.334 135 F C 0.775 176.616 175.800 0.068 0.000 1.060 135 F CA -0.824 57.132 58.000 -0.072 0.000 0.997 135 F CB 0.803 39.718 39.000 -0.142 0.000 1.271 135 F HN 0.398 nan 8.300 nan 0.000 0.488 136 E N 0.953 121.349 120.200 0.327 0.000 2.442 136 E HA -0.030 4.320 4.350 0.000 0.000 0.262 136 E C -0.278 176.498 176.600 0.293 0.000 1.004 136 E CA -0.021 56.531 56.400 0.253 0.000 0.928 136 E CB 0.576 30.421 29.700 0.240 0.000 0.937 136 E HN 0.344 nan 8.360 nan 0.000 0.446 137 K N 0.924 121.451 120.400 0.210 0.000 2.485 137 K HA 0.166 4.486 4.320 0.000 0.000 0.277 137 K C -0.041 176.676 176.600 0.195 0.000 0.990 137 K CA 0.475 56.879 56.287 0.195 0.000 0.994 137 K CB 0.424 33.003 32.500 0.131 0.000 0.906 137 K HN 0.620 nan 8.250 nan 0.000 0.488 138 G N 2.262 111.170 108.800 0.181 0.000 2.488 138 G HA2 0.157 4.118 3.960 0.000 0.000 0.301 138 G HA3 0.157 4.118 3.960 0.000 0.000 0.301 138 G C -1.773 173.160 174.900 0.054 0.000 1.339 138 G CA -0.795 44.382 45.100 0.129 0.000 0.803 138 G HN 0.567 nan 8.290 nan 0.000 0.482 139 D N -0.135 120.260 120.400 -0.008 0.000 2.264 139 D HA 0.415 5.055 4.640 0.000 0.000 0.249 139 D C 1.411 177.594 176.300 -0.195 0.000 1.070 139 D CA 0.110 54.046 54.000 -0.107 0.000 0.912 139 D CB 2.045 42.785 40.800 -0.101 0.000 1.193 139 D HN 0.672 nan 8.370 nan 0.000 0.427 140 V N -1.122 118.589 119.914 -0.338 0.000 3.612 140 V HA 0.328 4.448 4.120 0.000 0.000 0.268 140 V C 0.133 175.915 176.094 -0.520 0.000 1.365 140 V CA 0.157 62.133 62.300 -0.540 0.000 1.044 140 V CB 0.143 31.456 31.823 -0.849 0.000 0.820 140 V HN 0.243 nan 8.190 nan 0.000 0.444 141 N N 0.553 118.896 118.700 -0.594 0.000 2.380 141 N HA 0.730 5.471 4.740 0.000 0.000 0.290 141 N C 0.239 175.467 175.510 -0.470 0.000 1.236 141 N CA 0.748 53.345 53.050 -0.754 0.000 0.780 141 N CB 1.867 39.279 38.487 -1.792 0.000 1.438 141 N HN 0.685 nan 8.380 nan 0.000 0.491 142 G N -0.082 108.556 108.800 -0.271 0.000 2.725 142 G HA2 -0.302 3.658 3.960 0.000 0.000 0.220 142 G HA3 -0.302 3.658 3.960 0.000 0.000 0.220 142 G C 0.748 175.649 174.900 0.002 0.000 1.357 142 G CA 0.449 45.575 45.100 0.043 0.000 0.866 142 G HN 0.591 nan 8.290 nan 0.000 0.548 143 E N -0.750 119.477 120.200 0.045 0.000 2.204 143 E HA -0.004 4.346 4.350 0.000 0.000 0.194 143 E C 1.545 178.145 176.600 0.000 0.000 0.989 143 E CA 1.808 58.221 56.400 0.023 0.000 0.824 143 E CB -0.134 29.587 29.700 0.035 0.000 0.756 143 E HN 0.577 nan 8.360 nan 0.000 0.477 144 K N 1.516 121.912 120.400 -0.006 0.000 2.498 144 K HA 0.191 4.512 4.320 0.000 0.000 0.207 144 K C 0.381 176.951 176.600 -0.050 0.000 1.033 144 K CA 0.135 56.413 56.287 -0.015 0.000 1.138 144 K CB -0.079 32.423 32.500 0.003 0.000 0.860 144 K HN 0.833 nan 8.250 nan 0.000 0.490 145 E N 0.795 120.940 120.200 -0.091 0.000 2.415 145 E HA -0.016 4.335 4.350 0.000 0.000 0.262 145 E C -0.667 175.839 176.600 -0.158 0.000 1.038 145 E CA -0.109 56.199 56.400 -0.154 0.000 0.921 145 E CB 0.487 30.063 29.700 -0.205 0.000 0.950 145 E HN 0.061 nan 8.360 nan 0.000 0.438 146 Q N 1.713 121.380 119.800 -0.221 0.000 2.330 146 Q HA -0.021 4.319 4.340 0.000 0.000 0.279 146 Q C 0.725 176.455 176.000 -0.451 0.000 1.024 146 Q CA -0.347 55.264 55.803 -0.321 0.000 0.900 146 Q CB 0.788 29.221 28.738 -0.509 0.000 1.221 146 Q HN 0.423 nan 8.270 nan 0.000 0.396 147 K N 2.169 122.404 120.400 -0.275 0.000 2.147 147 K HA -0.143 4.178 4.320 0.000 0.000 0.205 147 K C 1.692 177.958 176.600 -0.557 0.000 1.049 147 K CA 1.360 57.511 56.287 -0.227 0.000 0.936 147 K CB -0.353 32.179 32.500 0.052 0.000 0.722 147 K HN 0.680 nan 8.250 nan 0.000 0.446 148 F N -1.552 117.991 119.950 -0.678 0.000 2.293 148 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 148 F C 1.941 177.279 175.800 -0.770 0.000 1.086 148 F CA 0.587 57.940 58.000 -1.079 0.000 1.375 148 F CB -0.915 37.699 39.000 -0.643 0.000 1.045 148 F HN -0.150 nan 8.300 nan 0.000 0.516 149 Y N 1.671 121.357 120.300 -1.023 0.000 2.337 149 Y HA -0.073 4.477 4.550 0.000 0.000 0.293 149 Y C 2.609 178.197 175.900 -0.520 0.000 1.123 149 Y CA 1.434 59.079 58.100 -0.758 0.000 1.201 149 Y CB -1.029 36.990 38.460 -0.736 0.000 1.011 149 Y HN 0.106 nan 8.280 nan 0.000 0.545 150 T N 0.423 114.812 114.554 -0.276 0.000 2.665 150 T HA -0.271 4.080 4.350 0.000 0.000 0.268 150 T C 1.668 176.268 174.700 -0.168 0.000 1.035 150 T CA 1.807 63.798 62.100 -0.182 0.000 1.151 150 T CB -0.779 68.013 68.868 -0.126 0.000 0.862 150 T HN 0.343 nan 8.240 nan 0.000 0.438 151 F N 1.615 121.348 119.950 -0.360 0.000 2.075 151 F HA 0.010 4.538 4.527 0.001 0.000 0.297 151 F C 1.992 177.595 175.800 -0.329 0.000 1.113 151 F CA 1.077 58.899 58.000 -0.296 0.000 1.218 151 F CB -0.614 38.188 39.000 -0.330 0.000 0.984 151 F HN 0.037 nan 8.300 nan 0.000 0.472 152 L N 0.277 121.096 121.223 -0.673 0.000 2.017 152 L HA -0.245 4.095 4.340 0.000 0.000 0.208 152 L C 2.527 179.022 176.870 -0.625 0.000 1.073 152 L CA 1.727 56.020 54.840 -0.912 0.000 0.745 152 L CB -0.733 40.519 42.059 -1.346 0.000 0.894 152 L HN 0.093 nan 8.230 nan 0.000 0.432 153 K N -0.184 119.970 120.400 -0.410 0.000 2.147 153 K HA -0.126 4.194 4.320 0.000 0.000 0.205 153 K C 1.515 178.127 176.600 0.020 0.000 1.049 153 K CA 1.102 57.374 56.287 -0.025 0.000 0.936 153 K CB -0.152 32.349 32.500 0.002 0.000 0.722 153 K HN 0.356 nan 8.250 nan 0.000 0.446 154 N N 0.011 118.604 118.700 -0.178 0.000 2.336 154 N HA 0.026 4.767 4.740 0.000 0.000 0.189 154 N C 0.908 176.270 175.510 -0.247 0.000 1.113 154 N CA 0.376 53.263 53.050 -0.273 0.000 0.858 154 N CB 0.695 39.017 38.487 -0.275 0.000 0.970 154 N HN 0.010 nan 8.380 nan 0.000 0.471 155 S N -0.224 115.315 115.700 -0.269 0.000 2.478 155 S HA 0.110 4.581 4.470 0.000 0.000 0.222 155 S C 0.786 175.325 174.600 -0.102 0.000 1.008 155 S CA 0.074 58.109 58.200 -0.274 0.000 0.928 155 S CB 0.533 63.429 63.200 -0.507 0.000 0.781 155 S HN 0.288 nan 8.310 nan 0.000 0.518 156 C N 1.429 120.736 119.300 0.012 0.000 2.889 156 C HA 0.576 5.036 4.460 0.000 0.000 0.307 156 C C -2.593 172.469 174.990 0.119 0.000 1.251 156 C CA -1.866 57.176 59.018 0.039 0.000 1.593 156 C CB 1.304 29.055 27.740 0.017 0.000 2.104 156 C HN 0.186 nan 8.230 nan 0.000 0.476 157 P HA 0.190 nan 4.420 nan 0.000 0.269 157 P C -2.398 174.837 177.300 -0.108 0.000 1.217 157 P CA -0.459 62.613 63.100 -0.046 0.000 0.783 157 P CB -0.193 31.470 31.700 -0.061 0.000 0.898 158 P HA 0.004 nan 4.420 nan 0.000 0.273 158 P C 0.747 178.005 177.300 -0.071 0.000 1.250 158 P CA 0.093 63.108 63.100 -0.142 0.000 0.793 158 P CB 0.152 31.739 31.700 -0.189 0.000 1.011 159 T N -3.294 111.249 114.554 -0.018 0.000 3.067 159 T HA 0.098 4.448 4.350 0.000 0.000 0.261 159 T C 0.710 175.486 174.700 0.127 0.000 1.110 159 T CA 0.524 62.651 62.100 0.046 0.000 1.113 159 T CB -0.500 68.411 68.868 0.070 0.000 0.917 159 T HN 0.654 nan 8.240 nan 0.000 0.499 160 S N -0.563 115.195 115.700 0.096 0.000 2.565 160 S HA 0.487 4.957 4.470 0.000 0.000 0.269 160 S C 0.254 174.881 174.600 0.045 0.000 1.153 160 S CA -0.616 57.640 58.200 0.092 0.000 0.835 160 S CB 1.921 65.232 63.200 0.185 0.000 1.122 160 S HN 0.018 nan 8.310 nan 0.000 0.462 161 E N 0.431 120.646 120.200 0.024 0.000 2.150 161 E HA 0.017 4.367 4.350 0.000 0.000 0.193 161 E C 0.462 177.080 176.600 0.031 0.000 0.985 161 E CA 0.820 57.228 56.400 0.013 0.000 0.814 161 E CB -0.125 29.576 29.700 0.002 0.000 0.752 161 E HN 0.597 nan 8.360 nan 0.000 0.466 162 L N 1.035 122.287 121.223 0.048 0.000 2.313 162 L HA 0.189 4.529 4.340 0.000 0.000 0.282 162 L C 0.403 177.327 176.870 0.090 0.000 1.092 162 L CA 0.049 54.922 54.840 0.056 0.000 0.831 162 L CB 0.876 42.967 42.059 0.052 0.000 1.159 162 L HN 0.136 nan 8.230 nan 0.000 0.442 163 L N 4.674 125.948 121.223 0.085 0.000 2.127 163 L HA 0.460 4.800 4.340 0.000 0.000 0.203 163 L C 1.271 178.214 176.870 0.121 0.000 1.080 163 L CA 1.323 56.241 54.840 0.131 0.000 0.768 163 L CB -0.855 41.275 42.059 0.119 0.000 0.924 163 L HN 0.970 nan 8.230 nan 0.000 0.444 164 G N -1.472 107.362 108.800 0.057 0.000 2.306 164 G HA2 -0.081 3.879 3.960 0.000 0.000 0.262 164 G HA3 -0.081 3.879 3.960 0.000 0.000 0.262 164 G C -0.418 174.474 174.900 -0.013 0.000 1.263 164 G CA -0.366 44.748 45.100 0.023 0.000 1.088 164 G HN 0.208 nan 8.290 nan 0.000 0.489 165 T N -1.177 113.358 114.554 -0.032 0.000 2.780 165 T HA 0.548 4.899 4.350 0.000 0.000 0.294 165 T C 1.770 176.409 174.700 -0.102 0.000 0.949 165 T CA 0.908 62.974 62.100 -0.057 0.000 1.074 165 T CB 1.381 70.220 68.868 -0.049 0.000 0.910 165 T HN 2.022 nan 8.240 nan 0.000 0.501 166 S N 2.242 117.856 115.700 -0.144 0.000 2.419 166 S HA -0.191 4.280 4.470 0.000 0.000 0.233 166 S C 1.553 175.961 174.600 -0.321 0.000 1.016 166 S CA 1.036 59.088 58.200 -0.246 0.000 0.974 166 S CB -0.609 62.459 63.200 -0.219 0.000 0.786 166 S HN 0.898 nan 8.310 nan 0.000 0.492 167 D N 1.948 122.207 120.400 -0.234 0.000 2.263 167 D HA -0.186 4.455 4.640 0.000 0.000 0.208 167 D C 1.728 177.783 176.300 -0.410 0.000 0.971 167 D CA 0.883 54.721 54.000 -0.270 0.000 0.867 167 D CB -0.534 40.195 40.800 -0.119 0.000 0.929 167 D HN 0.506 nan 8.370 nan 0.000 0.492 168 R N -0.282 120.059 120.500 -0.264 0.000 2.317 168 R HA 0.272 4.613 4.340 0.000 0.000 0.208 168 R C 0.287 176.469 176.300 -0.195 0.000 0.914 168 R CA -0.051 56.001 56.100 -0.080 0.000 1.060 168 R CB 0.491 30.941 30.300 0.249 0.000 1.015 168 R HN 0.218 nan 8.270 nan 0.000 0.498 169 L N 1.526 122.417 121.223 -0.553 0.000 2.301 169 L HA 0.352 4.693 4.340 0.000 0.000 0.278 169 L C -0.667 175.703 176.870 -0.835 0.000 1.022 169 L CA -0.557 53.905 54.840 -0.630 0.000 0.854 169 L CB 0.745 42.232 42.059 -0.954 0.000 1.226 169 L HN -0.056 nan 8.230 nan 0.000 0.429 170 F N 2.969 122.829 119.950 -0.150 0.000 2.606 170 F HA 0.265 4.793 4.527 0.001 0.000 0.347 170 F C 0.107 175.957 175.800 0.085 0.000 1.207 170 F CA -0.596 57.359 58.000 -0.075 0.000 1.306 170 F CB -0.119 38.855 39.000 -0.043 0.000 1.657 170 F HN 0.477 nan 8.300 nan 0.000 0.606 171 W N -0.061 121.200 121.300 -0.065 0.000 3.066 171 W HA 0.753 5.413 4.660 0.000 0.000 0.330 171 W C -1.801 174.687 176.519 -0.053 0.000 1.253 171 W CA -0.958 56.348 57.345 -0.064 0.000 1.187 171 W CB 1.074 30.467 29.460 -0.112 0.000 1.434 171 W HN -0.240 nan 8.180 nan 0.000 0.572 172 E N 1.796 122.114 120.200 0.198 0.000 2.366 172 E HA 0.424 4.775 4.350 0.000 0.000 0.278 172 E C -2.590 174.126 176.600 0.193 0.000 0.923 172 E CA -1.674 54.787 56.400 0.102 0.000 0.761 172 E CB 2.485 32.194 29.700 0.017 0.000 1.231 172 E HN 0.316 nan 8.360 nan 0.000 0.443 173 P HA 0.397 nan 4.420 nan 0.000 0.281 173 P C -0.305 177.128 177.300 0.221 0.000 1.281 173 P CA -0.626 62.543 63.100 0.116 0.000 0.811 173 P CB 0.804 32.551 31.700 0.078 0.000 1.154 174 M N 0.283 119.961 119.600 0.130 0.000 2.233 174 M HA 0.421 4.901 4.480 0.000 0.000 0.355 174 M C 0.225 176.640 176.300 0.193 0.000 1.191 174 M CA 0.031 55.463 55.300 0.219 0.000 1.101 174 M CB 0.829 33.467 32.600 0.064 0.000 1.592 174 M HN 0.247 nan 8.290 nan 0.000 0.461 175 K N 1.062 121.608 120.400 0.242 0.000 2.477 175 K HA 0.418 4.739 4.320 0.000 0.000 0.255 175 K C 0.604 177.308 176.600 0.174 0.000 0.952 175 K CA -0.847 55.544 56.287 0.174 0.000 0.826 175 K CB 2.837 35.427 32.500 0.149 0.000 1.331 175 K HN 0.350 nan 8.250 nan 0.000 0.437 176 V N 0.861 120.868 119.914 0.155 0.000 2.324 176 V HA -0.248 3.873 4.120 0.000 0.000 0.250 176 V C 1.195 177.316 176.094 0.045 0.000 1.060 176 V CA 1.856 64.217 62.300 0.101 0.000 1.042 176 V CB -0.672 31.210 31.823 0.098 0.000 0.650 176 V HN 0.647 nan 8.190 nan 0.000 0.450 177 H N -1.120 117.984 119.070 0.056 0.000 2.526 177 H HA 0.170 4.726 4.556 0.000 0.000 0.274 177 H C 0.355 175.714 175.328 0.053 0.000 0.999 177 H CA -0.553 55.523 56.048 0.048 0.000 1.157 177 H CB -0.360 29.414 29.762 0.020 0.000 1.407 177 H HN 0.407 nan 8.280 nan 0.000 0.568 178 D N 0.480 120.969 120.400 0.149 0.000 2.449 178 D HA -0.027 4.613 4.640 0.000 0.000 0.236 178 D C 0.649 176.992 176.300 0.073 0.000 1.149 178 D CA 0.159 54.203 54.000 0.074 0.000 0.878 178 D CB 0.882 41.778 40.800 0.161 0.000 1.198 178 D HN 0.206 nan 8.370 nan 0.000 0.446 179 I N 2.699 123.260 120.570 -0.015 0.000 2.710 179 I HA -0.094 4.076 4.170 0.000 0.000 0.286 179 I C 1.940 178.104 176.117 0.080 0.000 1.181 179 I CA -0.026 61.273 61.300 -0.002 0.000 1.430 179 I CB 0.687 38.632 38.000 -0.091 0.000 1.367 179 I HN 0.131 nan 8.210 nan 0.000 0.577 180 R N 4.998 125.518 120.500 0.033 0.000 2.127 180 R HA 0.113 4.454 4.340 0.000 0.000 0.217 180 R C 0.032 176.399 176.300 0.111 0.000 1.074 180 R CA 0.872 57.070 56.100 0.164 0.000 0.991 180 R CB 0.243 30.621 30.300 0.131 0.000 0.895 180 R HN 0.696 nan 8.270 nan 0.000 0.450 181 W N 0.296 121.070 121.300 -0.878 0.000 2.895 181 W HA 0.207 4.868 4.660 0.001 0.000 0.377 181 W C -1.241 174.373 176.519 -1.509 0.000 1.191 181 W CA -0.773 55.802 57.345 -1.283 0.000 1.179 181 W CB 0.808 29.513 29.460 -1.258 0.000 1.469 181 W HN -0.186 nan 8.180 nan 0.000 0.577 182 N N 1.629 119.420 118.700 -1.514 0.000 2.345 182 N HA 0.026 4.766 4.740 0.000 0.000 0.243 182 N C -0.194 175.195 175.510 -0.202 0.000 1.246 182 N CA 1.305 53.895 53.050 -0.767 0.000 0.863 182 N CB -0.120 38.109 38.487 -0.430 0.000 1.096 182 N HN 0.433 nan 8.380 nan 0.000 0.446 183 F N -2.307 117.539 119.950 -0.174 0.000 2.988 183 F HA -0.231 4.296 4.527 0.001 0.000 0.287 183 F C 0.905 176.700 175.800 -0.009 0.000 0.781 183 F CA 0.577 58.542 58.000 -0.058 0.000 1.221 183 F CB -1.830 37.159 39.000 -0.018 0.000 1.392 183 F HN 0.557 nan 8.300 nan 0.000 0.425 184 E N 1.450 121.663 120.200 0.022 0.000 2.404 184 E HA 0.415 4.765 4.350 0.000 0.000 0.261 184 E C -0.076 176.571 176.600 0.079 0.000 1.074 184 E CA -0.158 56.254 56.400 0.019 0.000 0.917 184 E CB 0.713 30.360 29.700 -0.089 0.000 0.965 184 E HN 0.294 nan 8.360 nan 0.000 0.433 185 K N 2.545 122.955 120.400 0.017 0.000 2.501 185 K HA 0.390 4.711 4.320 0.000 0.000 0.252 185 K C -1.482 175.148 176.600 0.050 0.000 0.934 185 K CA -0.599 55.795 56.287 0.178 0.000 0.797 185 K CB 1.414 34.043 32.500 0.216 0.000 1.270 185 K HN 0.318 nan 8.250 nan 0.000 0.431 186 F N 2.005 122.169 119.950 0.356 0.000 2.529 186 F HA 0.392 4.919 4.527 0.001 0.000 0.320 186 F C -0.598 175.392 175.800 0.317 0.000 1.118 186 F CA -1.074 57.069 58.000 0.238 0.000 0.915 186 F CB 1.433 40.480 39.000 0.078 0.000 1.161 186 F HN 0.212 nan 8.300 nan 0.000 0.445 187 L N 4.499 125.961 121.223 0.399 0.000 2.275 187 L HA 0.752 5.092 4.340 0.000 0.000 0.288 187 L C -0.986 175.998 176.870 0.191 0.000 1.046 187 L CA -0.449 54.587 54.840 0.328 0.000 0.805 187 L CB 1.218 43.465 42.059 0.313 0.000 1.193 187 L HN 0.398 nan 8.230 nan 0.000 0.426 188 V N 4.753 124.797 119.914 0.217 0.000 2.581 188 V HA 0.729 4.849 4.120 0.000 0.000 0.303 188 V C 0.761 176.910 176.094 0.090 0.000 1.041 188 V CA -0.376 61.999 62.300 0.124 0.000 0.907 188 V CB 1.388 33.302 31.823 0.152 0.000 0.994 188 V HN 0.909 nan 8.190 nan 0.000 0.442 189 G N 3.416 112.214 108.800 -0.005 0.000 2.588 189 G HA2 0.413 4.373 3.960 0.000 0.000 0.281 189 G HA3 0.413 4.373 3.960 0.000 0.000 0.281 189 G C -1.527 173.250 174.900 -0.205 0.000 1.236 189 G CA -0.986 44.010 45.100 -0.174 0.000 0.969 189 G HN 0.580 nan 8.290 nan 0.000 0.504 190 P HA -0.012 nan 4.420 nan 0.000 0.234 190 P C 0.484 177.829 177.300 0.075 0.000 1.167 190 P CA 0.972 63.995 63.100 -0.128 0.000 0.763 190 P CB 0.203 31.784 31.700 -0.198 0.000 0.835 191 D N -1.734 118.699 120.400 0.055 0.000 2.340 191 D HA 0.139 4.779 4.640 0.000 0.000 0.217 191 D C 1.414 177.744 176.300 0.050 0.000 1.081 191 D CA 0.182 54.260 54.000 0.131 0.000 0.842 191 D CB -0.820 40.026 40.800 0.078 0.000 0.934 191 D HN 0.180 nan 8.370 nan 0.000 0.511 192 G N 0.397 109.139 108.800 -0.097 0.000 2.159 192 G HA2 -0.269 3.691 3.960 0.000 0.000 0.256 192 G HA3 -0.269 3.691 3.960 0.000 0.000 0.256 192 G C 0.056 174.817 174.900 -0.230 0.000 0.977 192 G CA 0.212 44.990 45.100 -0.536 0.000 0.652 192 G HN 0.441 nan 8.290 nan 0.000 0.531 193 I N 1.772 122.303 120.570 -0.064 0.000 2.336 193 I HA 0.336 4.506 4.170 0.000 0.000 0.292 193 I C -1.988 174.137 176.117 0.013 0.000 0.991 193 I CA -2.594 58.722 61.300 0.027 0.000 1.227 193 I CB 1.746 39.769 38.000 0.038 0.000 1.366 193 I HN -0.175 nan 8.210 nan 0.000 0.466 194 P HA 0.112 nan 4.420 nan 0.000 0.266 194 P C 0.179 177.440 177.300 -0.064 0.000 1.195 194 P CA 0.423 63.486 63.100 -0.060 0.000 0.768 194 P CB 0.961 32.554 31.700 -0.179 0.000 0.838 195 I N 1.501 122.016 120.570 -0.093 0.000 3.366 195 I HA 0.209 4.379 4.170 0.000 0.000 0.267 195 I C 0.979 176.954 176.117 -0.236 0.000 1.149 195 I CA 0.632 61.819 61.300 -0.187 0.000 1.436 195 I CB 0.132 37.906 38.000 -0.377 0.000 1.379 195 I HN 0.355 nan 8.210 nan 0.000 0.460 196 M N -0.600 118.828 119.600 -0.287 0.000 2.833 196 M HA 0.506 4.986 4.480 0.000 0.000 0.270 196 M C -1.239 174.727 176.300 -0.556 0.000 1.209 196 M CA -0.804 54.218 55.300 -0.462 0.000 0.826 196 M CB 3.015 35.203 32.600 -0.686 0.000 1.657 196 M HN -0.166 nan 8.290 nan 0.000 0.492 197 R N 1.058 121.144 120.500 -0.690 0.000 2.575 197 R HA 0.632 4.972 4.340 0.000 0.000 0.293 197 R C -2.153 173.776 176.300 -0.617 0.000 0.983 197 R CA -0.379 55.348 56.100 -0.622 0.000 0.887 197 R CB 1.883 31.886 30.300 -0.495 0.000 1.184 197 R HN 0.847 nan 8.270 nan 0.000 0.445 198 W N 3.544 124.699 121.300 -0.242 0.000 2.606 198 W HA 0.253 4.913 4.660 0.000 0.000 0.332 198 W C 0.429 176.892 176.519 -0.093 0.000 1.052 198 W CA -0.739 56.532 57.345 -0.123 0.000 1.223 198 W CB 1.148 30.561 29.460 -0.078 0.000 1.383 198 W HN 0.499 nan 8.180 nan 0.000 0.524 199 H N 3.612 122.743 119.070 0.103 0.000 2.972 199 H HA -0.104 4.453 4.556 0.001 0.000 0.343 199 H C 1.886 177.247 175.328 0.056 0.000 1.054 199 H CA 1.422 57.492 56.048 0.036 0.000 1.412 199 H CB 0.890 30.616 29.762 -0.059 0.000 1.385 199 H HN 0.534 nan 8.280 nan 0.000 0.600 200 H N 4.909 123.857 119.070 -0.203 0.000 2.422 200 H HA -0.107 4.450 4.556 0.001 0.000 0.298 200 H C 1.233 176.632 175.328 0.119 0.000 1.098 200 H CA 1.191 57.230 56.048 -0.014 0.000 1.315 200 H CB 0.026 29.779 29.762 -0.014 0.000 1.382 200 H HN 0.547 nan 8.280 nan 0.000 0.523 201 R N 0.762 121.245 120.500 -0.029 0.000 2.276 201 R HA 0.082 4.423 4.340 0.000 0.000 0.196 201 R C 0.315 176.627 176.300 0.020 0.000 0.961 201 R CA 0.219 56.330 56.100 0.018 0.000 1.024 201 R CB 0.204 30.482 30.300 -0.036 0.000 0.940 201 R HN 0.139 nan 8.270 nan 0.000 0.480 202 T N 2.507 117.101 114.554 0.066 0.000 2.908 202 T HA -0.019 4.332 4.350 0.000 0.000 0.301 202 T C 0.669 175.337 174.700 -0.054 0.000 1.019 202 T CA 0.319 62.429 62.100 0.016 0.000 1.152 202 T CB 0.937 69.867 68.868 0.104 0.000 0.966 202 T HN 0.296 nan 8.240 nan 0.000 0.540 203 T N 0.773 115.283 114.554 -0.074 0.000 2.900 203 T HA 0.111 4.461 4.350 0.000 0.000 0.307 203 T C 1.631 176.235 174.700 -0.160 0.000 1.065 203 T CA -0.922 61.116 62.100 -0.103 0.000 1.105 203 T CB 0.604 69.421 68.868 -0.085 0.000 0.979 203 T HN 0.256 nan 8.240 nan 0.000 0.544 204 V N 2.426 122.239 119.914 -0.170 0.000 2.490 204 V HA -0.168 3.952 4.120 0.000 0.000 0.250 204 V C 2.929 178.900 176.094 -0.205 0.000 1.061 204 V CA 2.090 64.261 62.300 -0.216 0.000 1.064 204 V CB -1.212 30.501 31.823 -0.182 0.000 0.670 204 V HN 1.029 nan 8.190 nan 0.000 0.461 205 S N 0.680 116.292 115.700 -0.147 0.000 2.370 205 S HA -0.205 4.265 4.470 0.000 0.000 0.226 205 S C 1.915 176.438 174.600 -0.128 0.000 1.033 205 S CA 1.640 59.766 58.200 -0.123 0.000 1.011 205 S CB -0.424 62.724 63.200 -0.087 0.000 0.852 205 S HN 0.625 nan 8.310 nan 0.000 0.457 206 N N 1.070 119.696 118.700 -0.124 0.000 2.216 206 N HA -0.000 4.740 4.740 0.000 0.000 0.183 206 N C 1.762 177.184 175.510 -0.145 0.000 1.017 206 N CA 0.730 53.725 53.050 -0.091 0.000 0.861 206 N CB -0.648 37.811 38.487 -0.046 0.000 0.986 206 N HN 0.190 nan 8.380 nan 0.000 0.428 207 V N 1.818 121.518 119.914 -0.357 0.000 2.282 207 V HA -0.263 3.858 4.120 0.000 0.000 0.249 207 V C 2.493 178.338 176.094 -0.415 0.000 1.057 207 V CA 1.686 63.548 62.300 -0.730 0.000 1.032 207 V CB -0.481 30.712 31.823 -1.050 0.000 0.645 207 V HN 0.360 nan 8.190 nan 0.000 0.447 208 K N -0.300 119.920 120.400 -0.301 0.000 2.032 208 K HA -0.248 4.072 4.320 0.000 0.000 0.209 208 K C 2.302 178.817 176.600 -0.142 0.000 1.048 208 K CA 2.280 58.435 56.287 -0.219 0.000 0.927 208 K CB -0.270 32.114 32.500 -0.194 0.000 0.712 208 K HN 0.423 nan 8.250 nan 0.000 0.441 209 M N 0.942 120.482 119.600 -0.100 0.000 2.106 209 M HA -0.232 4.248 4.480 0.000 0.000 0.259 209 M C 0.928 177.236 176.300 0.014 0.000 1.068 209 M CA 2.069 57.341 55.300 -0.046 0.000 1.100 209 M CB -0.128 32.454 32.600 -0.030 0.000 1.351 209 M HN 0.154 nan 8.290 nan 0.000 0.404 210 D N 0.405 120.851 120.400 0.077 0.000 2.144 210 D HA -0.079 4.561 4.640 0.000 0.000 0.200 210 D C 1.934 178.360 176.300 0.211 0.000 0.978 210 D CA 1.382 55.505 54.000 0.204 0.000 0.833 210 D CB -0.340 40.729 40.800 0.448 0.000 0.961 210 D HN 0.474 nan 8.370 nan 0.000 0.470 211 I N 0.557 121.209 120.570 0.137 0.000 2.179 211 I HA -0.232 3.939 4.170 0.000 0.000 0.242 211 I C 2.389 178.507 176.117 0.002 0.000 1.088 211 I CA 0.713 62.055 61.300 0.069 0.000 1.357 211 I CB -0.174 37.788 38.000 -0.064 0.000 1.051 211 I HN -0.037 nan 8.210 nan 0.000 0.409 212 L N -0.211 120.974 121.223 -0.063 0.000 2.042 212 L HA -0.243 4.097 4.340 0.000 0.000 0.210 212 L C 2.756 179.633 176.870 0.011 0.000 1.076 212 L CA 1.503 56.298 54.840 -0.075 0.000 0.749 212 L CB -0.661 41.322 42.059 -0.127 0.000 0.893 212 L HN 0.256 nan 8.230 nan 0.000 0.432 213 S N -0.888 114.840 115.700 0.046 0.000 2.368 213 S HA -0.269 4.201 4.470 0.000 0.000 0.225 213 S C 2.080 176.732 174.600 0.087 0.000 1.030 213 S CA 1.250 59.488 58.200 0.063 0.000 0.999 213 S CB -0.385 62.860 63.200 0.075 0.000 0.844 213 S HN 0.464 nan 8.310 nan 0.000 0.459 214 Y N 1.463 121.778 120.300 0.026 0.000 2.181 214 Y HA -0.090 4.461 4.550 0.001 0.000 0.288 214 Y C 2.258 178.188 175.900 0.049 0.000 1.146 214 Y CA 2.132 60.259 58.100 0.045 0.000 1.164 214 Y CB -0.352 38.148 38.460 0.068 0.000 0.982 214 Y HN 0.282 nan 8.280 nan 0.000 0.515 215 M N -0.549 119.116 119.600 0.107 0.000 2.159 215 M HA -0.224 4.256 4.480 0.000 0.000 0.263 215 M C 2.203 178.514 176.300 0.019 0.000 1.063 215 M CA 1.683 57.014 55.300 0.052 0.000 1.110 215 M CB -0.226 32.376 32.600 0.003 0.000 1.374 215 M HN 0.178 nan 8.290 nan 0.000 0.411 216 R N -0.365 120.141 120.500 0.010 0.000 2.073 216 R HA -0.019 4.322 4.340 0.000 0.000 0.229 216 R C 2.278 178.555 176.300 -0.039 0.000 1.120 216 R CA 1.004 57.108 56.100 0.007 0.000 0.967 216 R CB -0.264 30.048 30.300 0.019 0.000 0.862 216 R HN 0.379 nan 8.270 nan 0.000 0.436 217 R N 0.523 120.970 120.500 -0.089 0.000 2.103 217 R HA -0.160 4.180 4.340 0.000 0.000 0.242 217 R C 2.277 178.484 176.300 -0.154 0.000 1.142 217 R CA 1.331 57.356 56.100 -0.126 0.000 0.960 217 R CB -0.130 30.068 30.300 -0.169 0.000 0.858 217 R HN 0.248 nan 8.270 nan 0.000 0.439 218 Q N -0.009 119.658 119.800 -0.222 0.000 2.079 218 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 218 Q C 2.166 178.144 176.000 -0.037 0.000 0.974 218 Q CA 1.554 57.271 55.803 -0.143 0.000 0.840 218 Q CB -0.432 28.237 28.738 -0.115 0.000 0.898 218 Q HN 0.334 nan 8.270 nan 0.000 0.430 219 A N 1.322 124.136 122.820 -0.010 0.000 1.940 219 A HA -0.137 4.183 4.320 0.000 0.000 0.219 219 A C 2.335 179.919 177.584 -0.000 0.000 1.176 219 A CA 2.062 54.106 52.037 0.012 0.000 0.631 219 A CB -0.666 18.350 19.000 0.027 0.000 0.814 219 A HN 0.369 nan 8.150 nan 0.000 0.446 220 A N -0.509 122.302 122.820 -0.016 0.000 1.873 220 A HA 0.174 4.495 4.320 0.000 0.000 0.215 220 A C 2.477 180.053 177.584 -0.014 0.000 1.186 220 A CA 2.341 54.369 52.037 -0.014 0.000 0.616 220 A CB -1.237 17.751 19.000 -0.021 0.000 0.823 220 A HN 1.288 nan 8.150 nan 0.000 0.442 221 L N -0.628 120.581 121.223 -0.024 0.000 2.127 221 L HA 0.062 4.402 4.340 0.000 0.000 0.211 221 L C 2.647 179.515 176.870 -0.002 0.000 1.089 221 L CA 2.657 57.488 54.840 -0.015 0.000 0.757 221 L CB -2.266 39.779 42.059 -0.023 0.000 0.899 221 L HN 0.577 nan 8.230 nan 0.000 0.434 222 G N -1.370 107.431 108.800 0.001 0.000 2.471 222 G HA2 0.231 4.191 3.960 0.000 0.000 0.219 222 G HA3 0.231 4.191 3.960 0.000 0.000 0.219 222 G C 0.879 175.784 174.900 0.009 0.000 1.125 222 G CA 1.028 46.134 45.100 0.010 0.000 0.775 222 G HN 0.478 nan 8.290 nan 0.000 0.548 223 V N 0.000 119.917 119.914 0.006 0.000 2.409 223 V HA 0.000 4.120 4.120 0.000 0.000 0.244 223 V CA 0.000 62.303 62.300 0.005 0.000 1.235 223 V CB 0.000 31.826 31.823 0.005 0.000 1.184 223 V HN 0.000 nan 8.190 nan 0.000 0.556