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 2gyb_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRDMLKAGVH FGHQTRYWNP KMKPFIFGAR NKVHIINLEK TVPMFNEALA DATA SEQUENCE ELNKIASRKG KILFVGTKRA ASEAVKDAAL SCDQFFVNHR WLGGMLTNWK DATA SEQUENCE TVRQSIKRLK DLETQSQDGT FDKLTKKEAL MRTRELEKLE NSLGGIKDMG DATA SEQUENCE GLPDALFVID ADHEHIAIKE ANNLGIPVFA IVDTNSDPDG VDFVIPGNDD DATA SEQUENCE AIRAVTLYLG AVAATVREGR SQDLASQAEE SFVEAE 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.272 176.300 -0.047 0.000 1.140 5 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 5 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 6 R N 1.514 121.976 120.500 -0.064 0.000 2.873 6 R HA 0.109 4.448 4.340 -0.000 0.000 0.267 6 R C -0.812 175.431 176.300 -0.095 0.000 1.009 6 R CA 0.738 56.774 56.100 -0.107 0.000 1.152 6 R CB 0.005 30.198 30.300 -0.178 0.000 1.047 6 R HN 0.577 nan 8.270 nan 0.000 0.470 7 D N 1.226 121.556 120.400 -0.117 0.000 2.457 7 D HA 0.248 4.888 4.640 -0.000 0.000 0.240 7 D C -0.105 176.139 176.300 -0.093 0.000 1.041 7 D CA -0.579 53.374 54.000 -0.078 0.000 0.861 7 D CB 1.288 42.056 40.800 -0.053 0.000 1.394 7 D HN 0.247 nan 8.370 nan 0.000 0.473 8 M N 0.282 119.856 119.600 -0.042 0.000 2.336 8 M HA 0.347 4.827 4.480 -0.000 0.000 0.256 8 M C 0.314 176.615 176.300 0.001 0.000 1.176 8 M CA -0.850 54.443 55.300 -0.012 0.000 0.948 8 M CB 0.501 33.113 32.600 0.021 0.000 1.393 8 M HN 0.362 nan 8.290 nan 0.000 0.528 9 L N 0.734 121.972 121.223 0.025 0.000 3.671 9 L HA -0.204 4.135 4.340 -0.000 0.000 0.609 9 L C -0.636 176.256 176.870 0.037 0.000 1.251 9 L CA 0.129 54.985 54.840 0.028 0.000 0.934 9 L CB -1.329 40.741 42.059 0.017 0.000 1.496 9 L HN 0.657 nan 8.230 nan 0.000 0.854 10 K N 1.034 121.468 120.400 0.057 0.000 3.045 10 K HA 0.480 4.800 4.320 -0.000 0.000 0.214 10 K C 0.921 177.618 176.600 0.161 0.000 1.213 10 K CA 0.476 56.814 56.287 0.084 0.000 1.111 10 K CB 1.345 33.869 32.500 0.039 0.000 1.454 10 K HN 0.448 nan 8.250 nan 0.000 0.498 11 A N 0.270 123.175 122.820 0.143 0.000 2.411 11 A HA 0.276 4.596 4.320 -0.000 0.000 0.251 11 A C 1.206 178.931 177.584 0.236 0.000 1.317 11 A CA 0.286 52.432 52.037 0.181 0.000 0.904 11 A CB -0.066 18.966 19.000 0.053 0.000 0.993 11 A HN 0.387 nan 8.150 nan 0.000 0.504 12 G N -1.959 107.011 108.800 0.283 0.000 3.979 12 G HA2 0.422 4.382 3.960 -0.000 0.000 0.287 12 G HA3 0.422 4.382 3.960 -0.000 0.000 0.287 12 G C 0.307 175.408 174.900 0.336 0.000 1.011 12 G CA 0.722 45.993 45.100 0.284 0.000 0.818 12 G HN 0.205 nan 8.290 nan 0.000 0.470 13 V N -0.904 119.212 119.914 0.337 0.000 5.048 13 V HA 0.194 4.314 4.120 -0.000 0.000 0.133 13 V C 1.694 177.543 176.094 -0.408 0.000 1.124 13 V CA 0.380 62.718 62.300 0.063 0.000 1.228 13 V CB -0.480 31.436 31.823 0.154 0.000 1.711 13 V HN 0.159 nan 8.190 nan 0.000 0.586 14 H N 1.588 120.459 119.070 -0.330 0.000 2.716 14 H HA 0.163 4.719 4.556 -0.000 0.000 0.303 14 H C 0.969 175.800 175.328 -0.829 0.000 1.022 14 H CA 1.440 57.225 56.048 -0.437 0.000 1.149 14 H CB -0.744 28.953 29.762 -0.109 0.000 1.499 14 H HN 0.395 nan 8.280 nan 0.000 0.698 15 F N -1.997 118.080 119.950 0.213 0.000 1.374 15 F HA -0.252 4.275 4.527 -0.000 0.000 0.067 15 F C 1.026 176.908 175.800 0.137 0.000 0.131 15 F CA -0.483 57.594 58.000 0.129 0.000 0.284 15 F CB -1.543 37.510 39.000 0.089 0.000 0.725 15 F HN 0.448 nan 8.300 nan 0.000 0.665 16 G N 0.016 109.201 108.800 0.641 0.000 2.647 16 G HA2 0.332 4.292 3.960 -0.000 0.000 0.234 16 G HA3 0.332 4.292 3.960 -0.000 0.000 0.234 16 G C -1.025 174.147 174.900 0.453 0.000 1.252 16 G CA 0.766 46.137 45.100 0.452 0.000 0.846 16 G HN 1.435 nan 8.290 nan 0.000 0.589 17 H N -1.028 118.156 119.070 0.190 0.000 2.967 17 H HA 0.402 4.958 4.556 -0.000 0.000 0.318 17 H C -0.638 174.763 175.328 0.122 0.000 1.375 17 H CA -0.148 55.974 56.048 0.123 0.000 1.132 17 H CB 1.184 30.975 29.762 0.047 0.000 1.848 17 H HN 0.682 nan 8.280 nan 0.000 0.524 18 Q N -0.389 119.023 119.800 -0.647 0.000 3.243 18 Q HA -0.177 4.163 4.340 -0.000 0.000 0.024 18 Q C 0.189 176.115 176.000 -0.124 0.000 1.715 18 Q CA 1.159 56.776 55.803 -0.311 0.000 0.237 18 Q CB -1.138 27.603 28.738 0.005 0.000 0.590 18 Q HN 0.992 nan 8.270 nan 0.000 0.322 19 T N 1.028 115.556 114.554 -0.043 0.000 2.925 19 T HA 0.089 4.439 4.350 -0.000 0.000 0.232 19 T C 1.077 175.746 174.700 -0.052 0.000 1.055 19 T CA 1.609 63.685 62.100 -0.039 0.000 1.419 19 T CB 0.268 69.179 68.868 0.071 0.000 1.094 19 T HN 0.511 nan 8.240 nan 0.000 0.423 20 R N -0.653 119.996 120.500 0.249 0.000 2.596 20 R HA 0.200 4.539 4.340 -0.000 0.000 0.369 20 R C -0.461 176.108 176.300 0.449 0.000 1.042 20 R CA -0.161 56.136 56.100 0.329 0.000 1.120 20 R CB 0.455 30.846 30.300 0.151 0.000 1.353 20 R HN 0.417 nan 8.270 nan 0.000 0.564 21 Y N 1.737 122.221 120.300 0.307 0.000 2.903 21 Y HA 0.103 4.653 4.550 -0.000 0.000 0.387 21 Y C 0.342 176.430 175.900 0.314 0.000 1.189 21 Y CA -1.355 56.890 58.100 0.242 0.000 1.856 21 Y CB -0.344 38.195 38.460 0.131 0.000 1.917 21 Y HN 0.180 nan 8.280 nan 0.000 0.448 22 W N 0.135 121.566 121.300 0.218 0.000 2.492 22 W HA 0.486 5.146 4.660 -0.000 0.000 0.373 22 W C -1.093 175.456 176.519 0.050 0.000 1.323 22 W CA -1.550 55.871 57.345 0.126 0.000 1.406 22 W CB 0.502 29.959 29.460 -0.006 0.000 1.398 22 W HN 0.157 nan 8.180 nan 0.000 0.671 23 N N 0.965 119.579 118.700 -0.144 0.000 2.399 23 N HA 0.246 4.986 4.740 -0.000 0.000 0.284 23 N C -2.086 173.107 175.510 -0.528 0.000 1.025 23 N CA -1.613 51.201 53.050 -0.394 0.000 0.885 23 N CB 2.570 40.990 38.487 -0.111 0.000 1.339 23 N HN -0.153 nan 8.380 nan 0.000 0.487 24 P HA -0.197 nan 4.420 nan 0.000 0.220 24 P C 0.512 177.734 177.300 -0.130 0.000 1.142 24 P CA 1.106 63.835 63.100 -0.618 0.000 0.801 24 P CB 0.209 31.628 31.700 -0.468 0.000 0.764 25 K N -1.690 118.654 120.400 -0.093 0.000 2.525 25 K HA 0.122 4.442 4.320 -0.000 0.000 0.192 25 K C 1.047 177.713 176.600 0.109 0.000 1.029 25 K CA 0.717 57.007 56.287 0.003 0.000 1.029 25 K CB -0.048 32.449 32.500 -0.006 0.000 0.814 25 K HN 0.269 nan 8.250 nan 0.000 0.503 26 M N 0.095 119.813 119.600 0.196 0.000 2.576 26 M HA 0.103 4.583 4.480 -0.000 0.000 0.322 26 M C 1.425 177.910 176.300 0.309 0.000 1.184 26 M CA 0.121 55.621 55.300 0.334 0.000 0.967 26 M CB 0.384 33.192 32.600 0.347 0.000 1.372 26 M HN -0.008 nan 8.290 nan 0.000 0.509 27 K N 2.125 122.663 120.400 0.230 0.000 2.057 27 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 27 K C -0.897 175.693 176.600 -0.016 0.000 1.050 27 K CA 1.110 57.487 56.287 0.150 0.000 0.935 27 K CB -0.424 32.167 32.500 0.151 0.000 0.715 27 K HN 0.131 nan 8.250 nan 0.000 0.439 28 P HA -0.088 nan 4.420 nan 0.000 0.251 28 P C -0.208 176.744 177.300 -0.580 0.000 1.251 28 P CA 0.805 63.659 63.100 -0.410 0.000 0.763 28 P CB 0.001 31.357 31.700 -0.574 0.000 1.067 29 F N -1.311 118.668 119.950 0.049 0.000 2.856 29 F HA 0.334 4.861 4.527 -0.000 0.000 0.338 29 F C 1.127 176.975 175.800 0.080 0.000 1.100 29 F CA -0.622 57.408 58.000 0.050 0.000 1.150 29 F CB 0.295 39.316 39.000 0.035 0.000 1.101 29 F HN -0.255 nan 8.300 nan 0.000 0.548 30 I N 0.408 121.097 120.570 0.198 0.000 2.331 30 I HA 0.083 4.253 4.170 -0.000 0.000 0.292 30 I C 0.927 177.134 176.117 0.151 0.000 0.998 30 I CA -0.545 60.844 61.300 0.149 0.000 1.267 30 I CB 1.327 39.323 38.000 -0.007 0.000 1.386 30 I HN -0.009 nan 8.210 nan 0.000 0.476 31 F N 5.402 125.378 119.950 0.045 0.000 2.074 31 F HA 0.265 4.792 4.527 -0.000 0.000 0.293 31 F C 1.099 176.898 175.800 -0.001 0.000 1.116 31 F CA 0.821 58.837 58.000 0.026 0.000 1.212 31 F CB 0.170 39.195 39.000 0.043 0.000 0.998 31 F HN 0.406 nan 8.300 nan 0.000 0.471 32 G N -0.129 108.639 108.800 -0.053 0.000 2.030 32 G HA2 0.466 4.426 3.960 -0.000 0.000 0.309 32 G HA3 0.466 4.426 3.960 -0.000 0.000 0.309 32 G C -1.425 173.454 174.900 -0.034 0.000 1.668 32 G CA -0.447 44.545 45.100 -0.180 0.000 0.926 32 G HN 0.448 nan 8.290 nan 0.000 0.652 33 A N 2.562 125.366 122.820 -0.027 0.000 2.546 33 A HA 0.637 4.957 4.320 -0.000 0.000 0.243 33 A C 0.705 178.264 177.584 -0.042 0.000 1.063 33 A CA 0.278 52.304 52.037 -0.018 0.000 0.757 33 A CB 0.195 19.198 19.000 0.005 0.000 0.991 33 A HN 0.690 nan 8.150 nan 0.000 0.503 34 R N 3.145 123.621 120.500 -0.039 0.000 2.467 34 R HA 0.305 4.645 4.340 -0.000 0.000 0.299 34 R C -0.134 176.143 176.300 -0.039 0.000 1.120 34 R CA -0.709 55.373 56.100 -0.029 0.000 0.940 34 R CB 0.801 31.099 30.300 -0.002 0.000 1.161 34 R HN 0.948 nan 8.270 nan 0.000 0.506 35 N N 1.432 120.108 118.700 -0.041 0.000 2.887 35 N HA -0.322 4.418 4.740 -0.000 0.000 0.219 35 N C 0.539 176.020 175.510 -0.049 0.000 0.855 35 N CA 2.623 55.652 53.050 -0.036 0.000 1.164 35 N CB -0.423 38.049 38.487 -0.024 0.000 0.969 35 N HN 0.711 nan 8.380 nan 0.000 0.610 36 K N -1.635 118.720 120.400 -0.077 0.000 2.979 36 K HA 0.250 4.570 4.320 -0.000 0.000 0.274 36 K C 0.423 176.898 176.600 -0.208 0.000 2.540 36 K CA 0.069 56.292 56.287 -0.106 0.000 1.434 36 K CB 0.337 32.801 32.500 -0.059 0.000 2.788 36 K HN -0.054 nan 8.250 nan 0.000 0.378 37 V N 3.769 123.597 119.914 -0.145 0.000 2.872 37 V HA 0.008 4.128 4.120 -0.000 0.000 0.307 37 V C 0.769 176.751 176.094 -0.186 0.000 1.072 37 V CA 0.203 62.409 62.300 -0.157 0.000 1.148 37 V CB 0.733 32.566 31.823 0.018 0.000 0.954 37 V HN 0.516 nan 8.190 nan 0.000 0.490 38 H N 5.400 124.463 119.070 -0.012 0.000 2.512 38 H HA 0.252 4.808 4.556 -0.000 0.000 0.279 38 H C 0.618 175.967 175.328 0.036 0.000 0.999 38 H CA 0.830 56.834 56.048 -0.072 0.000 1.283 38 H CB 0.086 29.744 29.762 -0.173 0.000 1.421 38 H HN 0.527 nan 8.280 nan 0.000 0.554 39 I N 1.066 121.769 120.570 0.221 0.000 8.811 39 I HA -0.272 3.898 4.170 -0.000 0.000 0.126 39 I C -0.329 175.954 176.117 0.277 0.000 1.861 39 I CA 0.183 61.638 61.300 0.259 0.000 2.041 39 I CB -0.638 37.522 38.000 0.267 0.000 3.897 39 I HN 0.030 nan 8.210 nan 0.000 0.170 40 I N 5.739 126.468 120.570 0.265 0.000 2.498 40 I HA 0.273 4.443 4.170 -0.000 0.000 0.301 40 I C 0.643 176.873 176.117 0.189 0.000 0.984 40 I CA -0.691 60.748 61.300 0.230 0.000 1.204 40 I CB 1.443 39.554 38.000 0.184 0.000 1.362 40 I HN 0.444 nan 8.210 nan 0.000 0.471 41 N N 5.219 124.036 118.700 0.195 0.000 2.431 41 N HA 0.184 4.924 4.740 -0.000 0.000 0.265 41 N C 1.008 176.557 175.510 0.066 0.000 1.184 41 N CA -0.164 52.958 53.050 0.120 0.000 0.943 41 N CB 0.767 39.363 38.487 0.181 0.000 1.080 41 N HN 0.461 nan 8.380 nan 0.000 0.477 42 L N 1.162 122.391 121.223 0.009 0.000 2.478 42 L HA 0.004 4.344 4.340 -0.000 0.000 0.223 42 L C 1.485 178.376 176.870 0.034 0.000 1.140 42 L CA 0.707 55.566 54.840 0.031 0.000 0.842 42 L CB -0.050 42.026 42.059 0.029 0.000 0.953 42 L HN 0.517 nan 8.230 nan 0.000 0.452 43 E N 0.375 120.589 120.200 0.023 0.000 2.299 43 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 43 E C 1.645 178.278 176.600 0.055 0.000 0.998 43 E CA 0.721 57.144 56.400 0.037 0.000 0.851 43 E CB 0.281 29.999 29.700 0.031 0.000 0.795 43 E HN 0.292 nan 8.360 nan 0.000 0.492 44 K N -0.587 119.854 120.400 0.069 0.000 2.348 44 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 44 K C 1.934 178.548 176.600 0.023 0.000 1.052 44 K CA 0.527 56.871 56.287 0.095 0.000 1.004 44 K CB -0.043 32.572 32.500 0.193 0.000 0.873 44 K HN -0.075 nan 8.250 nan 0.000 0.523 45 T N 0.453 114.973 114.554 -0.057 0.000 2.821 45 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 45 T C 1.859 176.301 174.700 -0.429 0.000 1.046 45 T CA 1.162 63.069 62.100 -0.322 0.000 1.139 45 T CB -0.194 68.504 68.868 -0.283 0.000 0.871 45 T HN -0.130 nan 8.240 nan 0.000 0.454 46 V N 2.246 122.153 119.914 -0.012 0.000 2.261 46 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 46 V C -0.427 175.754 176.094 0.144 0.000 1.047 46 V CA 1.721 64.172 62.300 0.251 0.000 1.015 46 V CB -1.637 30.305 31.823 0.197 0.000 0.642 46 V HN 0.340 nan 8.190 nan 0.000 0.446 47 P HA -0.151 nan 4.420 nan 0.000 0.217 47 P C 1.893 179.217 177.300 0.041 0.000 1.148 47 P CA 1.425 64.564 63.100 0.064 0.000 0.828 47 P CB -0.110 31.624 31.700 0.056 0.000 0.783 48 M N -2.668 116.894 119.600 -0.063 0.000 2.175 48 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 48 M C 1.846 178.109 176.300 -0.062 0.000 1.063 48 M CA 1.497 56.727 55.300 -0.118 0.000 1.119 48 M CB -1.730 30.687 32.600 -0.305 0.000 1.377 48 M HN -0.064 nan 8.290 nan 0.000 0.415 49 F N 1.207 121.165 119.950 0.014 0.000 2.095 49 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 49 F C 2.399 178.259 175.800 0.100 0.000 1.104 49 F CA 1.744 59.782 58.000 0.064 0.000 1.232 49 F CB -1.499 37.534 39.000 0.056 0.000 0.987 49 F HN 0.286 nan 8.300 nan 0.000 0.475 50 N N 0.226 119.086 118.700 0.267 0.000 2.025 50 N HA -0.196 4.544 4.740 -0.000 0.000 0.194 50 N C 1.778 177.365 175.510 0.128 0.000 1.044 50 N CA 1.802 54.953 53.050 0.169 0.000 0.851 50 N CB -0.177 38.386 38.487 0.126 0.000 1.036 50 N HN 0.095 nan 8.380 nan 0.000 0.422 51 E N 0.089 120.356 120.200 0.112 0.000 2.077 51 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 51 E C 1.929 178.549 176.600 0.034 0.000 0.989 51 E CA 1.212 57.667 56.400 0.092 0.000 0.800 51 E CB -0.611 29.166 29.700 0.128 0.000 0.746 51 E HN 0.550 nan 8.360 nan 0.000 0.452 52 A N 1.033 123.905 122.820 0.087 0.000 1.897 52 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 52 A C 2.227 179.920 177.584 0.183 0.000 1.181 52 A CA 0.996 53.091 52.037 0.096 0.000 0.620 52 A CB -0.475 18.670 19.000 0.242 0.000 0.821 52 A HN 0.224 nan 8.150 nan 0.000 0.443 53 L N -0.305 121.046 121.223 0.213 0.000 2.109 53 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 53 L C 2.621 179.534 176.870 0.072 0.000 1.086 53 L CA 1.877 56.817 54.840 0.166 0.000 0.760 53 L CB -0.739 41.428 42.059 0.180 0.000 0.910 53 L HN 0.334 nan 8.230 nan 0.000 0.437 54 A N -0.551 122.300 122.820 0.052 0.000 1.883 54 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 54 A C 2.264 179.840 177.584 -0.014 0.000 1.186 54 A CA 1.816 53.866 52.037 0.021 0.000 0.624 54 A CB -0.753 18.263 19.000 0.027 0.000 0.822 54 A HN 0.508 nan 8.150 nan 0.000 0.444 55 E N -0.607 119.545 120.200 -0.079 0.000 2.268 55 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 55 E C 1.645 178.220 176.600 -0.042 0.000 0.995 55 E CA 0.851 57.181 56.400 -0.117 0.000 0.836 55 E CB -0.280 29.124 29.700 -0.494 0.000 0.763 55 E HN 0.463 nan 8.360 nan 0.000 0.491 56 L N 0.519 121.721 121.223 -0.034 0.000 2.023 56 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 56 L C 1.397 178.233 176.870 -0.056 0.000 1.073 56 L CA 1.881 56.665 54.840 -0.094 0.000 0.745 56 L CB -0.764 41.263 42.059 -0.055 0.000 0.900 56 L HN 0.057 nan 8.230 nan 0.000 0.435 57 N N -0.433 118.253 118.700 -0.023 0.000 2.272 57 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 57 N C 1.602 177.106 175.510 -0.009 0.000 1.014 57 N CA 0.931 53.972 53.050 -0.014 0.000 0.870 57 N CB -0.165 38.321 38.487 -0.002 0.000 0.975 57 N HN 0.270 nan 8.380 nan 0.000 0.433 58 K N 0.904 121.300 120.400 -0.007 0.000 2.001 58 K HA -0.005 4.315 4.320 -0.000 0.000 0.208 58 K C 1.979 178.582 176.600 0.005 0.000 1.048 58 K CA 0.965 57.255 56.287 0.005 0.000 0.932 58 K CB -0.527 31.983 32.500 0.016 0.000 0.715 58 K HN 0.450 nan 8.250 nan 0.000 0.437 59 I N -2.202 118.365 120.570 -0.006 0.000 2.928 59 I HA 0.057 4.227 4.170 -0.000 0.000 0.266 59 I C 2.112 178.223 176.117 -0.010 0.000 1.234 59 I CA 0.771 62.069 61.300 -0.004 0.000 1.483 59 I CB -0.330 37.659 38.000 -0.018 0.000 1.097 59 I HN -0.151 nan 8.210 nan 0.000 0.455 60 A N 1.127 123.934 122.820 -0.020 0.000 1.872 60 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 60 A C 2.460 180.040 177.584 -0.006 0.000 1.187 60 A CA 1.748 53.776 52.037 -0.016 0.000 0.614 60 A CB -0.753 18.232 19.000 -0.024 0.000 0.826 60 A HN 0.444 nan 8.150 nan 0.000 0.442 61 S N -1.244 114.453 115.700 -0.004 0.000 2.527 61 S HA -0.010 4.460 4.470 -0.000 0.000 0.222 61 S C 1.808 176.410 174.600 0.004 0.000 0.985 61 S CA 0.597 58.797 58.200 -0.001 0.000 0.921 61 S CB -0.350 62.850 63.200 -0.000 0.000 0.772 61 S HN 0.545 nan 8.310 nan 0.000 0.529 62 R N 1.371 121.876 120.500 0.008 0.000 2.317 62 R HA 0.175 4.515 4.340 -0.000 0.000 0.208 62 R C 0.309 176.618 176.300 0.015 0.000 0.914 62 R CA 0.278 56.386 56.100 0.013 0.000 1.060 62 R CB -0.129 30.182 30.300 0.018 0.000 1.015 62 R HN 0.334 nan 8.270 nan 0.000 0.498 63 K N -0.361 120.047 120.400 0.013 0.000 3.162 63 K HA -0.111 4.209 4.320 -0.000 0.000 0.268 63 K C -0.900 175.718 176.600 0.031 0.000 1.062 63 K CA 0.508 56.805 56.287 0.018 0.000 0.769 63 K CB -1.510 31.000 32.500 0.015 0.000 1.274 63 K HN 0.446 nan 8.250 nan 0.000 0.478 64 G N 1.851 110.670 108.800 0.033 0.000 2.367 64 G HA2 0.416 4.376 3.960 -0.000 0.000 0.314 64 G HA3 0.416 4.376 3.960 -0.000 0.000 0.314 64 G C -0.512 174.434 174.900 0.077 0.000 1.130 64 G CA -0.773 44.356 45.100 0.048 0.000 0.864 64 G HN 0.329 nan 8.290 nan 0.000 0.486 65 K N 0.951 121.425 120.400 0.123 0.000 2.144 65 K HA 0.621 4.941 4.320 -0.000 0.000 0.270 65 K C -0.766 175.958 176.600 0.207 0.000 1.005 65 K CA -0.667 55.759 56.287 0.232 0.000 0.932 65 K CB 1.541 34.282 32.500 0.401 0.000 1.021 65 K HN 0.141 nan 8.250 nan 0.000 0.462 66 I N 2.940 123.686 120.570 0.294 0.000 2.608 66 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 66 I C -0.813 175.547 176.117 0.404 0.000 1.049 66 I CA -1.047 60.383 61.300 0.216 0.000 1.063 66 I CB 1.656 39.711 38.000 0.092 0.000 1.248 66 I HN 0.758 nan 8.210 nan 0.000 0.424 67 L N 5.531 126.903 121.223 0.248 0.000 2.318 67 L HA 0.485 4.825 4.340 -0.000 0.000 0.277 67 L C -1.268 175.786 176.870 0.305 0.000 1.008 67 L CA -0.492 54.562 54.840 0.357 0.000 0.846 67 L CB 0.600 42.783 42.059 0.208 0.000 1.220 67 L HN 0.271 nan 8.230 nan 0.000 0.423 68 F N 4.668 124.781 119.950 0.272 0.000 2.444 68 F HA 0.270 4.797 4.527 -0.000 0.000 0.360 68 F C 0.347 176.299 175.800 0.254 0.000 1.106 68 F CA -0.327 57.821 58.000 0.246 0.000 1.170 68 F CB 1.036 40.108 39.000 0.121 0.000 1.113 68 F HN 0.045 nan 8.300 nan 0.000 0.521 69 V N 2.775 122.874 119.914 0.309 0.000 2.439 69 V HA 0.766 4.886 4.120 -0.000 0.000 0.282 69 V C 0.406 176.599 176.094 0.165 0.000 1.039 69 V CA -0.654 61.764 62.300 0.196 0.000 0.913 69 V CB 1.255 33.060 31.823 -0.030 0.000 0.983 69 V HN 0.885 nan 8.190 nan 0.000 0.460 70 G N 2.062 110.950 108.800 0.148 0.000 2.562 70 G HA2 0.397 4.357 3.960 -0.000 0.000 0.298 70 G HA3 0.397 4.357 3.960 -0.000 0.000 0.298 70 G C 0.096 175.007 174.900 0.020 0.000 1.499 70 G CA -0.087 45.047 45.100 0.057 0.000 1.036 70 G HN 0.584 nan 8.290 nan 0.000 0.543 71 T N 0.574 115.092 114.554 -0.060 0.000 3.031 71 T HA 0.107 4.457 4.350 -0.000 0.000 0.254 71 T C 1.334 175.926 174.700 -0.181 0.000 1.060 71 T CA 0.292 62.365 62.100 -0.045 0.000 1.135 71 T CB 0.092 69.007 68.868 0.078 0.000 0.896 71 T HN 0.436 nan 8.240 nan 0.000 0.472 72 K N 1.713 121.854 120.400 -0.431 0.000 2.489 72 K HA 0.028 4.348 4.320 -0.000 0.000 0.278 72 K C 0.444 176.963 176.600 -0.135 0.000 1.000 72 K CA -0.040 56.046 56.287 -0.335 0.000 1.012 72 K CB 0.456 32.755 32.500 -0.335 0.000 0.903 72 K HN -0.126 nan 8.250 nan 0.000 0.485 73 R N 2.800 123.260 120.500 -0.067 0.000 2.328 73 R HA 0.010 4.350 4.340 -0.000 0.000 0.200 73 R C 1.112 177.374 176.300 -0.063 0.000 0.983 73 R CA 0.785 56.849 56.100 -0.059 0.000 1.062 73 R CB -0.144 30.139 30.300 -0.029 0.000 0.956 73 R HN 0.651 nan 8.270 nan 0.000 0.479 74 A N -0.254 122.526 122.820 -0.066 0.000 2.030 74 A HA 0.356 4.675 4.320 -0.000 0.000 0.215 74 A C 1.431 178.969 177.584 -0.077 0.000 1.164 74 A CA 0.960 52.960 52.037 -0.062 0.000 0.697 74 A CB 0.266 19.232 19.000 -0.055 0.000 0.827 74 A HN 0.227 nan 8.150 nan 0.000 0.457 75 A N -0.247 122.520 122.820 -0.088 0.000 2.568 75 A HA 0.445 4.765 4.320 -0.000 0.000 0.287 75 A C 1.484 178.995 177.584 -0.122 0.000 0.967 75 A CA 0.798 52.780 52.037 -0.093 0.000 1.004 75 A CB -0.584 18.384 19.000 -0.053 0.000 1.233 75 A HN 0.622 nan 8.150 nan 0.000 0.513 76 S N 0.179 115.796 115.700 -0.138 0.000 2.382 76 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 76 S C 1.347 175.805 174.600 -0.236 0.000 1.027 76 S CA 1.452 59.558 58.200 -0.157 0.000 0.991 76 S CB -0.189 62.923 63.200 -0.147 0.000 0.823 76 S HN 0.460 nan 8.310 nan 0.000 0.469 77 E N 1.689 121.707 120.200 -0.304 0.000 2.190 77 E HA 0.248 4.598 4.350 -0.000 0.000 0.191 77 E C 2.401 178.727 176.600 -0.457 0.000 0.978 77 E CA 0.945 57.056 56.400 -0.481 0.000 0.839 77 E CB -0.651 28.601 29.700 -0.748 0.000 0.787 77 E HN 0.638 nan 8.360 nan 0.000 0.473 78 A N 1.305 123.940 122.820 -0.308 0.000 1.930 78 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 78 A C 2.434 179.884 177.584 -0.223 0.000 1.175 78 A CA 1.276 53.189 52.037 -0.208 0.000 0.627 78 A CB -0.696 18.236 19.000 -0.112 0.000 0.815 78 A HN 0.160 nan 8.150 nan 0.000 0.443 79 V N -0.035 119.752 119.914 -0.212 0.000 2.490 79 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 79 V C 2.310 178.158 176.094 -0.409 0.000 1.061 79 V CA 2.769 64.951 62.300 -0.197 0.000 1.064 79 V CB -0.467 31.313 31.823 -0.072 0.000 0.670 79 V HN 0.690 nan 8.190 nan 0.000 0.461 80 K N -0.599 119.461 120.400 -0.567 0.000 2.005 80 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 80 K C 1.945 178.206 176.600 -0.565 0.000 1.044 80 K CA 1.556 57.286 56.287 -0.929 0.000 0.942 80 K CB -0.339 31.664 32.500 -0.829 0.000 0.727 80 K HN 0.489 nan 8.250 nan 0.000 0.439 81 D N 0.792 120.971 120.400 -0.368 0.000 2.133 81 D HA -0.196 4.444 4.640 -0.000 0.000 0.195 81 D C 1.770 177.932 176.300 -0.229 0.000 0.997 81 D CA 1.503 55.378 54.000 -0.209 0.000 0.840 81 D CB -0.104 40.652 40.800 -0.074 0.000 0.947 81 D HN 0.400 nan 8.370 nan 0.000 0.452 82 A N 0.979 123.622 122.820 -0.296 0.000 1.969 82 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 82 A C 2.234 179.514 177.584 -0.506 0.000 1.169 82 A CA 1.730 53.549 52.037 -0.363 0.000 0.635 82 A CB -0.294 18.471 19.000 -0.392 0.000 0.810 82 A HN 0.248 nan 8.150 nan 0.000 0.445 83 A N -1.006 121.506 122.820 -0.513 0.000 2.218 83 A HA 0.375 4.694 4.320 -0.000 0.000 0.209 83 A C 1.885 179.363 177.584 -0.177 0.000 1.168 83 A CA 0.499 52.279 52.037 -0.428 0.000 0.804 83 A CB -0.289 18.620 19.000 -0.152 0.000 0.834 83 A HN 0.440 nan 8.150 nan 0.000 0.482 84 L N -1.176 119.942 121.223 -0.174 0.000 2.202 84 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 84 L C 2.546 179.355 176.870 -0.102 0.000 1.083 84 L CA 0.904 55.692 54.840 -0.087 0.000 0.790 84 L CB -0.344 41.670 42.059 -0.075 0.000 0.942 84 L HN 0.250 nan 8.230 nan 0.000 0.452 85 S N -0.872 114.747 115.700 -0.135 0.000 2.419 85 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 85 S C 0.878 175.410 174.600 -0.114 0.000 1.019 85 S CA 0.591 58.721 58.200 -0.117 0.000 0.982 85 S CB -0.283 62.837 63.200 -0.132 0.000 0.789 85 S HN 0.384 nan 8.310 nan 0.000 0.490 86 C N 1.217 120.432 119.300 -0.143 0.000 2.668 86 C HA 0.411 4.871 4.460 -0.000 0.000 0.355 86 C C 0.072 174.992 174.990 -0.118 0.000 1.277 86 C CA -1.220 57.725 59.018 -0.121 0.000 1.787 86 C CB 1.162 28.823 27.740 -0.131 0.000 2.233 86 C HN 0.335 nan 8.230 nan 0.000 0.495 87 D N 2.120 122.456 120.400 -0.108 0.000 2.896 87 D HA 0.174 4.814 4.640 -0.000 0.000 0.240 87 D C 0.089 176.261 176.300 -0.212 0.000 1.193 87 D CA 0.363 54.274 54.000 -0.150 0.000 0.983 87 D CB 0.286 41.011 40.800 -0.125 0.000 1.074 87 D HN 0.412 nan 8.370 nan 0.000 0.496 88 Q N 0.034 119.721 119.800 -0.189 0.000 2.445 88 Q HA 0.467 4.807 4.340 -0.000 0.000 0.281 88 Q C -0.008 175.879 176.000 -0.189 0.000 1.101 88 Q CA -0.746 54.982 55.803 -0.125 0.000 0.833 88 Q CB 1.303 30.134 28.738 0.155 0.000 1.416 88 Q HN 0.051 nan 8.270 nan 0.000 0.451 89 F N 0.542 120.583 119.950 0.152 0.000 2.403 89 F HA 0.696 5.223 4.527 -0.000 0.000 0.326 89 F C 0.322 176.265 175.800 0.239 0.000 1.099 89 F CA -0.728 57.306 58.000 0.056 0.000 1.036 89 F CB 0.542 39.562 39.000 0.033 0.000 1.336 89 F HN 0.480 nan 8.300 nan 0.000 0.497 90 F N -2.676 117.494 119.950 0.367 0.000 2.799 90 F HA 0.694 5.221 4.527 -0.000 0.000 0.316 90 F C -2.184 173.779 175.800 0.271 0.000 1.155 90 F CA -1.771 56.407 58.000 0.296 0.000 0.916 90 F CB 0.814 39.919 39.000 0.174 0.000 1.294 90 F HN 0.202 nan 8.300 nan 0.000 0.447 91 V N 2.393 122.677 119.914 0.617 0.000 2.462 91 V HA 0.307 4.427 4.120 -0.000 0.000 0.288 91 V C -0.295 176.071 176.094 0.454 0.000 1.020 91 V CA -0.313 62.293 62.300 0.509 0.000 0.857 91 V CB 0.899 33.049 31.823 0.545 0.000 1.013 91 V HN 0.959 nan 8.190 nan 0.000 0.431 92 N N 3.104 122.091 118.700 0.478 0.000 2.322 92 N HA -0.001 4.739 4.740 -0.000 0.000 0.186 92 N C 1.371 177.013 175.510 0.219 0.000 1.037 92 N CA 1.301 54.515 53.050 0.272 0.000 0.869 92 N CB 0.016 38.619 38.487 0.193 0.000 1.036 92 N HN 0.720 nan 8.380 nan 0.000 0.439 93 H N -0.209 118.957 119.070 0.159 0.000 3.135 93 H HA 0.097 4.653 4.556 -0.000 0.000 0.302 93 H C 0.517 175.936 175.328 0.152 0.000 1.003 93 H CA 1.530 57.655 56.048 0.128 0.000 1.032 93 H CB -0.226 29.604 29.762 0.114 0.000 1.595 93 H HN 0.102 nan 8.280 nan 0.000 0.878 94 R N -0.707 119.993 120.500 0.333 0.000 2.744 94 R HA 0.170 4.510 4.340 -0.000 0.000 0.279 94 R C -1.691 174.794 176.300 0.309 0.000 0.977 94 R CA -0.862 55.406 56.100 0.281 0.000 0.906 94 R CB 1.018 31.445 30.300 0.213 0.000 1.197 94 R HN 0.355 nan 8.270 nan 0.000 0.463 95 W N 6.597 127.976 121.300 0.131 0.000 2.416 95 W HA 0.221 4.881 4.660 -0.000 0.000 0.318 95 W C -0.517 176.053 176.519 0.086 0.000 1.150 95 W CA -0.426 56.985 57.345 0.111 0.000 1.392 95 W CB 0.515 30.046 29.460 0.118 0.000 1.311 95 W HN 0.343 nan 8.180 nan 0.000 0.436 96 L N 4.426 125.529 121.223 -0.199 0.000 2.482 96 L HA 0.223 4.563 4.340 -0.000 0.000 0.273 96 L C 1.114 177.889 176.870 -0.159 0.000 1.228 96 L CA 0.245 55.004 54.840 -0.135 0.000 0.827 96 L CB -0.415 41.575 42.059 -0.114 0.000 1.099 96 L HN 0.602 nan 8.230 nan 0.000 0.494 97 G N -0.109 108.637 108.800 -0.090 0.000 2.404 97 G HA2 0.475 4.435 3.960 -0.000 0.000 0.316 97 G HA3 0.475 4.435 3.960 -0.000 0.000 0.316 97 G C 0.546 175.410 174.900 -0.059 0.000 1.074 97 G CA 0.274 45.332 45.100 -0.070 0.000 0.989 97 G HN 1.081 nan 8.290 nan 0.000 0.430 98 G N 2.318 111.077 108.800 -0.069 0.000 2.181 98 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.152 98 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.152 98 G C 0.997 175.879 174.900 -0.031 0.000 1.026 98 G CA 0.242 45.321 45.100 -0.036 0.000 0.699 98 G HN 0.586 nan 8.290 nan 0.000 0.497 99 M N -0.903 118.655 119.600 -0.071 0.000 2.288 99 M HA 0.177 4.657 4.480 -0.000 0.000 0.266 99 M C 2.184 178.518 176.300 0.056 0.000 1.072 99 M CA 1.382 56.659 55.300 -0.037 0.000 1.132 99 M CB -0.102 32.417 32.600 -0.134 0.000 1.386 99 M HN 0.284 nan 8.290 nan 0.000 0.432 100 L N -1.307 119.924 121.223 0.013 0.000 2.425 100 L HA 0.092 4.431 4.340 -0.000 0.000 0.215 100 L C 2.328 179.232 176.870 0.056 0.000 1.065 100 L CA 1.133 55.990 54.840 0.027 0.000 0.842 100 L CB -0.911 41.136 42.059 -0.020 0.000 1.033 100 L HN 0.112 nan 8.230 nan 0.000 0.474 101 T N -0.582 113.996 114.554 0.041 0.000 2.732 101 T HA -0.088 4.262 4.350 -0.000 0.000 0.261 101 T C 1.280 176.023 174.700 0.071 0.000 1.040 101 T CA 1.225 63.352 62.100 0.044 0.000 1.145 101 T CB -0.155 68.728 68.868 0.025 0.000 0.866 101 T HN 0.092 nan 8.240 nan 0.000 0.427 102 N N -0.076 118.664 118.700 0.067 0.000 2.761 102 N HA 0.050 4.789 4.740 -0.000 0.000 0.317 102 N C 0.327 175.891 175.510 0.091 0.000 1.546 102 N CA -0.371 52.716 53.050 0.062 0.000 1.015 102 N CB -0.060 38.436 38.487 0.015 0.000 1.343 102 N HN 0.381 nan 8.380 nan 0.000 0.504 103 W N 2.353 123.630 121.300 -0.039 0.000 2.317 103 W HA -0.207 4.453 4.660 -0.000 0.000 0.318 103 W C 2.006 178.506 176.519 -0.033 0.000 1.227 103 W CA 1.621 58.942 57.345 -0.041 0.000 1.269 103 W CB -0.047 29.391 29.460 -0.036 0.000 1.155 103 W HN 0.098 nan 8.180 nan 0.000 0.484 104 K N -0.178 120.123 120.400 -0.166 0.000 2.001 104 K HA -0.241 4.078 4.320 -0.000 0.000 0.223 104 K C 1.867 178.253 176.600 -0.358 0.000 1.055 104 K CA 2.988 59.041 56.287 -0.390 0.000 0.965 104 K CB -1.308 31.117 32.500 -0.126 0.000 0.730 104 K HN 0.229 nan 8.250 nan 0.000 0.449 105 T N 1.398 115.839 114.554 -0.188 0.000 2.699 105 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 105 T C 1.986 176.583 174.700 -0.172 0.000 1.036 105 T CA 1.604 63.614 62.100 -0.150 0.000 1.147 105 T CB -0.278 68.538 68.868 -0.087 0.000 0.862 105 T HN 0.054 nan 8.240 nan 0.000 0.446 106 V N 1.364 121.171 119.914 -0.179 0.000 2.392 106 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 106 V C 2.546 178.511 176.094 -0.214 0.000 1.059 106 V CA 1.761 63.967 62.300 -0.157 0.000 1.051 106 V CB -0.627 31.137 31.823 -0.098 0.000 0.658 106 V HN 0.384 nan 8.190 nan 0.000 0.455 107 R N -0.155 120.112 120.500 -0.388 0.000 2.148 107 R HA -0.152 4.188 4.340 -0.000 0.000 0.227 107 R C 2.286 178.435 176.300 -0.251 0.000 1.103 107 R CA 1.178 57.045 56.100 -0.390 0.000 0.983 107 R CB -0.147 29.713 30.300 -0.733 0.000 0.874 107 R HN 0.609 nan 8.270 nan 0.000 0.451 108 Q N -0.490 119.173 119.800 -0.229 0.000 2.297 108 Q HA -0.104 4.236 4.340 -0.000 0.000 0.208 108 Q C 1.756 177.691 176.000 -0.109 0.000 0.981 108 Q CA 1.652 57.363 55.803 -0.153 0.000 0.876 108 Q CB 0.169 28.828 28.738 -0.131 0.000 0.921 108 Q HN 0.289 nan 8.270 nan 0.000 0.446 109 S N 0.149 115.785 115.700 -0.107 0.000 2.446 109 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 109 S C 1.783 176.344 174.600 -0.066 0.000 1.016 109 S CA 0.390 58.544 58.200 -0.075 0.000 0.943 109 S CB 0.149 63.307 63.200 -0.070 0.000 0.786 109 S HN 0.271 nan 8.310 nan 0.000 0.508 110 I N 2.009 122.532 120.570 -0.078 0.000 2.233 110 I HA -0.044 4.126 4.170 -0.000 0.000 0.243 110 I C 2.371 178.459 176.117 -0.048 0.000 1.093 110 I CA 1.245 62.511 61.300 -0.057 0.000 1.380 110 I CB -1.017 36.950 38.000 -0.054 0.000 1.067 110 I HN 0.275 nan 8.210 nan 0.000 0.413 111 K N 1.198 121.560 120.400 -0.064 0.000 2.057 111 K HA -0.214 4.105 4.320 -0.000 0.000 0.207 111 K C 2.367 178.944 176.600 -0.038 0.000 1.049 111 K CA 1.382 57.639 56.287 -0.050 0.000 0.931 111 K CB -0.036 32.425 32.500 -0.065 0.000 0.714 111 K HN 0.081 nan 8.250 nan 0.000 0.440 112 R N 0.852 121.327 120.500 -0.041 0.000 2.096 112 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 112 R C 2.416 178.704 176.300 -0.020 0.000 1.127 112 R CA 1.130 57.212 56.100 -0.029 0.000 0.968 112 R CB -0.250 30.031 30.300 -0.033 0.000 0.861 112 R HN 0.329 nan 8.270 nan 0.000 0.440 113 L N 0.985 122.194 121.223 -0.023 0.000 2.046 113 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 113 L C 1.820 178.685 176.870 -0.009 0.000 1.077 113 L CA 1.707 56.538 54.840 -0.015 0.000 0.747 113 L CB -0.128 41.919 42.059 -0.020 0.000 0.896 113 L HN 0.158 nan 8.230 nan 0.000 0.432 114 K N -0.608 119.784 120.400 -0.012 0.000 2.217 114 K HA -0.193 4.127 4.320 -0.000 0.000 0.202 114 K C 1.603 178.201 176.600 -0.005 0.000 1.051 114 K CA 1.447 57.729 56.287 -0.008 0.000 0.952 114 K CB -0.132 32.363 32.500 -0.009 0.000 0.736 114 K HN 0.364 nan 8.250 nan 0.000 0.453 115 D N 0.967 121.363 120.400 -0.006 0.000 2.149 115 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 115 D C 1.705 178.010 176.300 0.007 0.000 0.972 115 D CA 0.771 54.770 54.000 -0.002 0.000 0.835 115 D CB 0.166 40.962 40.800 -0.007 0.000 0.966 115 D HN 0.044 nan 8.370 nan 0.000 0.476 116 L N 0.112 121.341 121.223 0.009 0.000 2.131 116 L HA -0.000 4.340 4.340 -0.000 0.000 0.206 116 L C 2.371 179.260 176.870 0.031 0.000 1.087 116 L CA 0.847 55.701 54.840 0.024 0.000 0.767 116 L CB -0.417 41.655 42.059 0.022 0.000 0.917 116 L HN 0.069 nan 8.230 nan 0.000 0.441 117 E N -0.107 120.102 120.200 0.016 0.000 2.077 117 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 117 E C 1.976 178.578 176.600 0.002 0.000 0.989 117 E CA 1.762 58.166 56.400 0.007 0.000 0.800 117 E CB -0.171 29.528 29.700 -0.002 0.000 0.746 117 E HN 0.413 nan 8.360 nan 0.000 0.452 118 T N 0.755 115.312 114.554 0.005 0.000 3.007 118 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 118 T C 1.662 176.372 174.700 0.017 0.000 1.107 118 T CA 0.991 63.094 62.100 0.004 0.000 1.118 118 T CB -0.006 68.865 68.868 0.004 0.000 0.889 118 T HN 0.171 nan 8.240 nan 0.000 0.506 119 Q N 0.561 120.383 119.800 0.036 0.000 2.319 119 Q HA 0.069 4.409 4.340 -0.000 0.000 0.209 119 Q C 1.980 178.059 176.000 0.132 0.000 0.884 119 Q CA 0.418 56.263 55.803 0.071 0.000 0.938 119 Q CB 0.306 29.084 28.738 0.066 0.000 1.098 119 Q HN 0.591 nan 8.270 nan 0.000 0.517 120 S N -1.328 114.420 115.700 0.081 0.000 2.497 120 S HA 0.037 4.507 4.470 -0.000 0.000 0.218 120 S C 1.574 176.038 174.600 -0.226 0.000 1.023 120 S CA -0.166 58.065 58.200 0.053 0.000 0.913 120 S CB 0.089 63.321 63.200 0.052 0.000 0.800 120 S HN 0.306 nan 8.310 nan 0.000 0.505 121 Q N 0.957 120.679 119.800 -0.129 0.000 2.030 121 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 121 Q C 1.472 177.359 176.000 -0.188 0.000 0.986 121 Q CA 1.991 57.701 55.803 -0.156 0.000 0.843 121 Q CB -0.104 28.588 28.738 -0.077 0.000 0.904 121 Q HN 0.723 nan 8.270 nan 0.000 0.420 122 D N -2.493 117.851 120.400 -0.093 0.000 1.791 122 D HA 0.046 4.686 4.640 -0.000 0.000 0.548 122 D C 0.036 176.364 176.300 0.047 0.000 0.912 122 D CA 0.548 54.523 54.000 -0.042 0.000 1.042 122 D CB -0.183 40.595 40.800 -0.035 0.000 1.657 122 D HN 0.181 nan 8.370 nan 0.000 0.524 123 G N 0.852 109.676 108.800 0.040 0.000 2.313 123 G HA2 0.312 4.272 3.960 -0.000 0.000 0.250 123 G HA3 0.312 4.272 3.960 -0.000 0.000 0.250 123 G C 0.465 175.422 174.900 0.095 0.000 1.281 123 G CA 1.077 46.210 45.100 0.055 0.000 0.917 123 G HN 0.325 nan 8.290 nan 0.000 0.501 124 T N 1.830 116.436 114.554 0.086 0.000 3.290 124 T HA -0.292 4.058 4.350 -0.000 0.000 0.422 124 T C 0.857 175.638 174.700 0.135 0.000 0.771 124 T CA 1.275 63.424 62.100 0.083 0.000 2.100 124 T CB -1.305 67.591 68.868 0.047 0.000 1.676 124 T HN 0.691 nan 8.240 nan 0.000 0.613 125 F N 2.117 122.066 119.950 -0.001 0.000 2.274 125 F HA 0.257 4.784 4.527 -0.000 0.000 0.288 125 F C 1.460 177.260 175.800 -0.001 0.000 1.069 125 F CA 1.118 59.118 58.000 -0.001 0.000 1.343 125 F CB 0.415 39.414 39.000 -0.000 0.000 1.089 125 F HN 0.589 nan 8.300 nan 0.000 0.517 126 D N -0.193 120.153 120.400 -0.089 0.000 3.068 126 D HA 0.120 4.760 4.640 -0.000 0.000 0.327 126 D C 0.653 176.907 176.300 -0.077 0.000 1.361 126 D CA -0.112 53.776 54.000 -0.186 0.000 0.877 126 D CB 0.460 41.198 40.800 -0.104 0.000 1.088 126 D HN 0.157 nan 8.370 nan 0.000 0.489 127 K N -0.017 120.344 120.400 -0.065 0.000 2.262 127 K HA 0.261 4.581 4.320 -0.000 0.000 0.200 127 K C 1.248 177.821 176.600 -0.045 0.000 1.058 127 K CA 0.223 56.489 56.287 -0.034 0.000 0.974 127 K CB 0.860 33.352 32.500 -0.012 0.000 0.910 127 K HN 0.268 nan 8.250 nan 0.000 0.484 128 L N 1.237 122.423 121.223 -0.061 0.000 2.569 128 L HA 0.193 4.533 4.340 -0.000 0.000 0.247 128 L C 0.864 177.691 176.870 -0.071 0.000 1.135 128 L CA -0.765 54.041 54.840 -0.056 0.000 0.812 128 L CB 0.365 42.394 42.059 -0.050 0.000 1.431 128 L HN 0.124 nan 8.230 nan 0.000 0.499 129 T N -2.339 112.180 114.554 -0.058 0.000 2.906 129 T HA 0.011 4.361 4.350 -0.000 0.000 0.320 129 T C 0.832 175.484 174.700 -0.080 0.000 1.088 129 T CA -0.268 61.797 62.100 -0.058 0.000 1.120 129 T CB 0.505 69.348 68.868 -0.042 0.000 1.000 129 T HN 0.774 nan 8.240 nan 0.000 0.550 130 K N 0.868 121.221 120.400 -0.078 0.000 2.148 130 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 130 K C 2.089 178.646 176.600 -0.073 0.000 1.050 130 K CA 0.852 57.083 56.287 -0.094 0.000 0.942 130 K CB -0.174 32.282 32.500 -0.074 0.000 0.724 130 K HN 0.469 nan 8.250 nan 0.000 0.446 131 K N 1.864 122.233 120.400 -0.051 0.000 2.063 131 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 131 K C 1.712 178.289 176.600 -0.039 0.000 1.048 131 K CA 1.883 58.147 56.287 -0.037 0.000 0.928 131 K CB -0.052 32.431 32.500 -0.028 0.000 0.713 131 K HN 0.394 nan 8.250 nan 0.000 0.442 132 E N -0.706 119.468 120.200 -0.045 0.000 2.208 132 E HA -0.093 4.256 4.350 -0.000 0.000 0.193 132 E C 1.867 178.436 176.600 -0.051 0.000 0.988 132 E CA 0.802 57.178 56.400 -0.041 0.000 0.828 132 E CB -0.089 29.587 29.700 -0.040 0.000 0.763 132 E HN 0.428 nan 8.360 nan 0.000 0.478 133 A N 1.267 124.037 122.820 -0.082 0.000 1.897 133 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 133 A C 2.125 179.670 177.584 -0.066 0.000 1.181 133 A CA 0.803 52.771 52.037 -0.116 0.000 0.620 133 A CB -0.495 18.367 19.000 -0.231 0.000 0.821 133 A HN 0.132 nan 8.150 nan 0.000 0.443 134 L N -0.968 120.224 121.223 -0.052 0.000 2.456 134 L HA -0.057 4.283 4.340 -0.000 0.000 0.224 134 L C 2.584 179.451 176.870 -0.006 0.000 1.148 134 L CA 1.032 55.860 54.840 -0.020 0.000 0.825 134 L CB -0.363 41.685 42.059 -0.018 0.000 0.937 134 L HN 0.564 nan 8.230 nan 0.000 0.450 135 M N -0.410 119.182 119.600 -0.013 0.000 2.334 135 M HA -0.081 4.399 4.480 -0.000 0.000 0.266 135 M C 2.198 178.499 176.300 0.002 0.000 1.082 135 M CA 1.317 56.613 55.300 -0.006 0.000 1.141 135 M CB 0.120 32.713 32.600 -0.012 0.000 1.380 135 M HN 0.084 nan 8.290 nan 0.000 0.440 136 R N -0.371 120.132 120.500 0.004 0.000 2.193 136 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 136 R C 2.133 178.455 176.300 0.036 0.000 1.055 136 R CA 1.632 57.743 56.100 0.018 0.000 0.995 136 R CB -0.411 29.903 30.300 0.024 0.000 0.893 136 R HN 0.550 nan 8.270 nan 0.000 0.459 137 T N -0.923 113.655 114.554 0.040 0.000 2.770 137 T HA -0.061 4.289 4.350 -0.000 0.000 0.263 137 T C 1.931 176.653 174.700 0.038 0.000 1.039 137 T CA 0.506 62.639 62.100 0.055 0.000 1.142 137 T CB -0.094 68.811 68.868 0.062 0.000 0.868 137 T HN 0.149 nan 8.240 nan 0.000 0.435 138 R N 1.337 121.853 120.500 0.026 0.000 2.081 138 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 138 R C 2.707 179.017 176.300 0.016 0.000 1.131 138 R CA 1.668 57.780 56.100 0.021 0.000 0.960 138 R CB -0.329 29.980 30.300 0.015 0.000 0.856 138 R HN 0.626 nan 8.270 nan 0.000 0.436 139 E N 0.928 121.136 120.200 0.013 0.000 2.058 139 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 139 E C 2.147 178.752 176.600 0.007 0.000 0.997 139 E CA 1.145 57.550 56.400 0.007 0.000 0.801 139 E CB -0.195 29.508 29.700 0.004 0.000 0.746 139 E HN 0.277 nan 8.360 nan 0.000 0.450 140 L N 1.084 122.316 121.223 0.016 0.000 2.012 140 L HA -0.244 4.095 4.340 -0.000 0.000 0.210 140 L C 2.431 179.308 176.870 0.012 0.000 1.073 140 L CA 1.423 56.272 54.840 0.015 0.000 0.748 140 L CB -0.492 41.584 42.059 0.029 0.000 0.891 140 L HN 0.165 nan 8.230 nan 0.000 0.431 141 E N 0.308 120.520 120.200 0.019 0.000 2.021 141 E HA -0.273 4.076 4.350 -0.000 0.000 0.200 141 E C 2.173 178.780 176.600 0.012 0.000 1.015 141 E CA 1.538 57.950 56.400 0.021 0.000 0.824 141 E CB -0.157 29.560 29.700 0.028 0.000 0.762 141 E HN 0.421 nan 8.360 nan 0.000 0.454 142 K N 0.548 120.953 120.400 0.010 0.000 2.113 142 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 142 K C 2.239 178.831 176.600 -0.014 0.000 1.047 142 K CA 1.120 57.408 56.287 0.003 0.000 0.928 142 K CB -0.199 32.303 32.500 0.003 0.000 0.716 142 K HN 0.143 nan 8.250 nan 0.000 0.446 143 L N 0.667 121.880 121.223 -0.016 0.000 2.109 143 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 143 L C 2.092 178.938 176.870 -0.039 0.000 1.086 143 L CA 1.159 55.983 54.840 -0.028 0.000 0.760 143 L CB -0.286 41.760 42.059 -0.022 0.000 0.910 143 L HN 0.197 nan 8.230 nan 0.000 0.437 144 E N -0.021 120.162 120.200 -0.029 0.000 2.274 144 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 144 E C 1.700 178.252 176.600 -0.081 0.000 0.996 144 E CA 0.535 56.914 56.400 -0.036 0.000 0.840 144 E CB 0.032 29.728 29.700 -0.007 0.000 0.772 144 E HN 0.490 nan 8.360 nan 0.000 0.491 145 N N 0.126 118.777 118.700 -0.083 0.000 2.290 145 N HA -0.075 4.665 4.740 -0.000 0.000 0.179 145 N C 1.836 177.167 175.510 -0.299 0.000 1.016 145 N CA 0.822 53.773 53.050 -0.165 0.000 0.871 145 N CB 0.011 38.493 38.487 -0.009 0.000 0.987 145 N HN -0.018 nan 8.380 nan 0.000 0.431 146 S N 0.335 115.947 115.700 -0.146 0.000 2.404 146 S HA 0.204 4.673 4.470 -0.000 0.000 0.223 146 S C 1.041 175.573 174.600 -0.114 0.000 1.040 146 S CA 0.010 58.141 58.200 -0.115 0.000 0.957 146 S CB 0.100 63.265 63.200 -0.057 0.000 0.826 146 S HN 0.127 nan 8.310 nan 0.000 0.491 147 L N 1.963 123.128 121.223 -0.096 0.000 2.865 147 L HA 0.411 4.751 4.340 -0.000 0.000 0.233 147 L C 1.538 178.363 176.870 -0.076 0.000 1.320 147 L CA -0.257 54.539 54.840 -0.073 0.000 1.225 147 L CB 0.161 42.189 42.059 -0.053 0.000 1.542 147 L HN 0.366 nan 8.230 nan 0.000 0.432 148 G N -0.100 108.635 108.800 -0.109 0.000 2.486 148 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.210 148 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.210 148 G C 1.281 176.142 174.900 -0.065 0.000 1.168 148 G CA 0.797 45.849 45.100 -0.080 0.000 0.820 148 G HN 0.518 nan 8.290 nan 0.000 0.544 149 G N -0.086 108.647 108.800 -0.113 0.000 3.159 149 G HA2 0.230 4.190 3.960 -0.000 0.000 0.232 149 G HA3 0.230 4.190 3.960 -0.000 0.000 0.232 149 G C 1.022 175.846 174.900 -0.128 0.000 1.116 149 G CA 0.077 45.026 45.100 -0.252 0.000 0.767 149 G HN 0.297 nan 8.290 nan 0.000 0.547 150 I N 0.145 120.684 120.570 -0.053 0.000 3.793 150 I HA 0.327 4.497 4.170 -0.000 0.000 0.315 150 I C 2.045 178.184 176.117 0.037 0.000 1.275 150 I CA 0.214 61.518 61.300 0.007 0.000 1.214 150 I CB 0.144 38.137 38.000 -0.010 0.000 1.018 150 I HN 0.045 nan 8.210 nan 0.000 0.439 151 K N 0.130 120.537 120.400 0.011 0.000 2.296 151 K HA -0.162 4.158 4.320 -0.000 0.000 0.200 151 K C 1.415 178.046 176.600 0.052 0.000 1.048 151 K CA 1.377 57.678 56.287 0.023 0.000 0.966 151 K CB 0.014 32.513 32.500 -0.002 0.000 0.754 151 K HN 0.304 nan 8.250 nan 0.000 0.466 152 D N 0.169 120.604 120.400 0.059 0.000 2.349 152 D HA -0.037 4.603 4.640 -0.000 0.000 0.215 152 D C 0.286 176.685 176.300 0.166 0.000 1.016 152 D CA 0.069 54.115 54.000 0.077 0.000 0.870 152 D CB 0.154 40.964 40.800 0.016 0.000 0.917 152 D HN 0.144 nan 8.370 nan 0.000 0.524 153 M N 0.062 119.784 119.600 0.204 0.000 2.143 153 M HA 0.331 4.811 4.480 -0.000 0.000 0.348 153 M C 0.669 177.117 176.300 0.247 0.000 1.375 153 M CA -0.024 55.409 55.300 0.223 0.000 1.124 153 M CB 1.162 33.845 32.600 0.138 0.000 1.669 153 M HN 0.051 nan 8.290 nan 0.000 0.469 154 G N 2.870 111.782 108.800 0.188 0.000 3.228 154 G HA2 0.492 4.452 3.960 -0.000 0.000 0.245 154 G HA3 0.492 4.452 3.960 -0.000 0.000 0.245 154 G C 0.095 174.989 174.900 -0.009 0.000 1.051 154 G CA 0.150 45.404 45.100 0.257 0.000 0.809 154 G HN 0.883 nan 8.290 nan 0.000 0.531 155 G N -0.143 108.502 108.800 -0.258 0.000 2.732 155 G HA2 0.463 4.423 3.960 -0.000 0.000 0.296 155 G HA3 0.463 4.423 3.960 -0.000 0.000 0.296 155 G C -0.727 173.890 174.900 -0.473 0.000 1.448 155 G CA -0.901 43.880 45.100 -0.532 0.000 0.911 155 G HN 0.173 nan 8.290 nan 0.000 0.528 156 L N 2.007 122.904 121.223 -0.543 0.000 2.483 156 L HA 0.341 4.681 4.340 -0.000 0.000 0.276 156 L C -1.194 175.537 176.870 -0.233 0.000 1.213 156 L CA -0.994 53.628 54.840 -0.363 0.000 0.843 156 L CB 0.327 42.205 42.059 -0.302 0.000 1.107 156 L HN 0.403 nan 8.230 nan 0.000 0.487 157 P HA 0.356 nan 4.420 nan 0.000 0.287 157 P C -0.933 176.360 177.300 -0.013 0.000 1.290 157 P CA -0.639 62.405 63.100 -0.093 0.000 0.889 157 P CB 1.702 33.339 31.700 -0.104 0.000 1.190 158 D N -0.438 119.975 120.400 0.023 0.000 2.305 158 D HA 0.346 4.985 4.640 -0.000 0.000 0.206 158 D C 0.385 176.733 176.300 0.079 0.000 0.974 158 D CA 0.841 54.869 54.000 0.047 0.000 0.871 158 D CB 0.160 40.990 40.800 0.051 0.000 0.947 158 D HN 0.575 nan 8.370 nan 0.000 0.516 159 A N -0.341 122.523 122.820 0.073 0.000 2.594 159 A HA 0.571 4.891 4.320 -0.000 0.000 0.296 159 A C -2.026 175.601 177.584 0.072 0.000 1.056 159 A CA -0.716 51.390 52.037 0.115 0.000 0.693 159 A CB 0.736 19.816 19.000 0.133 0.000 1.278 159 A HN -0.001 nan 8.150 nan 0.000 0.408 160 L N 0.878 122.165 121.223 0.105 0.000 2.342 160 L HA 0.750 5.090 4.340 -0.000 0.000 0.271 160 L C -0.776 176.127 176.870 0.054 0.000 1.008 160 L CA -0.235 54.640 54.840 0.058 0.000 0.818 160 L CB 1.548 43.632 42.059 0.042 0.000 1.296 160 L HN 0.642 nan 8.230 nan 0.000 0.427 161 F N 2.846 122.667 119.950 -0.215 0.000 2.434 161 F HA 0.684 5.211 4.527 -0.000 0.000 0.355 161 F C -0.486 175.251 175.800 -0.106 0.000 1.115 161 F CA -0.721 57.132 58.000 -0.244 0.000 1.010 161 F CB 1.095 39.616 39.000 -0.798 0.000 1.234 161 F HN 0.138 nan 8.300 nan 0.000 0.439 162 V N 7.144 127.055 119.914 -0.004 0.000 2.834 162 V HA 0.285 4.405 4.120 -0.000 0.000 0.313 162 V C 1.210 177.372 176.094 0.114 0.000 1.060 162 V CA -0.437 61.892 62.300 0.048 0.000 0.989 162 V CB 1.844 33.618 31.823 -0.082 0.000 1.041 162 V HN 0.765 nan 8.190 nan 0.000 0.459 163 I N -1.501 119.144 120.570 0.125 0.000 3.265 163 I HA 0.420 4.590 4.170 -0.000 0.000 0.282 163 I C 0.277 176.422 176.117 0.046 0.000 1.207 163 I CA 0.708 62.087 61.300 0.132 0.000 1.449 163 I CB 0.461 38.521 38.000 0.099 0.000 1.121 163 I HN 0.626 nan 8.210 nan 0.000 0.442 164 D N 0.701 121.112 120.400 0.019 0.000 2.890 164 D HA 0.554 5.194 4.640 -0.000 0.000 0.233 164 D C 0.674 176.984 176.300 0.017 0.000 1.306 164 D CA -0.071 53.947 54.000 0.030 0.000 0.929 164 D CB 2.262 43.108 40.800 0.078 0.000 1.512 164 D HN 0.128 nan 8.370 nan 0.000 0.568 165 A N 3.171 125.981 122.820 -0.015 0.000 1.972 165 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 165 A C 1.433 179.016 177.584 -0.001 0.000 1.169 165 A CA 1.672 53.672 52.037 -0.061 0.000 0.635 165 A CB -0.252 18.694 19.000 -0.091 0.000 0.810 165 A HN 0.654 nan 8.150 nan 0.000 0.446 166 D N -2.142 118.310 120.400 0.087 0.000 2.149 166 D HA -0.068 4.572 4.640 -0.000 0.000 0.206 166 D C 1.960 178.360 176.300 0.167 0.000 0.967 166 D CA 1.107 55.203 54.000 0.160 0.000 0.848 166 D CB -0.352 40.526 40.800 0.130 0.000 0.998 166 D HN 0.499 nan 8.370 nan 0.000 0.474 167 H N 0.849 119.956 119.070 0.061 0.000 2.319 167 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 167 H C 0.451 175.807 175.328 0.046 0.000 1.092 167 H CA 1.277 57.357 56.048 0.053 0.000 1.302 167 H CB 0.298 30.085 29.762 0.041 0.000 1.373 167 H HN 0.046 nan 8.280 nan 0.000 0.497 168 E N -0.040 120.284 120.200 0.207 0.000 2.405 168 E HA 0.027 4.377 4.350 -0.000 0.000 0.214 168 E C 1.370 177.956 176.600 -0.025 0.000 1.101 168 E CA -0.168 56.261 56.400 0.048 0.000 1.254 168 E CB -0.216 29.431 29.700 -0.087 0.000 1.240 168 E HN 0.405 nan 8.360 nan 0.000 0.439 169 H N 0.475 119.529 119.070 -0.027 0.000 2.422 169 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 169 H C 1.271 176.569 175.328 -0.050 0.000 1.098 169 H CA 1.264 57.289 56.048 -0.038 0.000 1.315 169 H CB 0.381 30.137 29.762 -0.011 0.000 1.382 169 H HN 0.230 nan 8.280 nan 0.000 0.523 170 I N 0.916 121.583 120.570 0.162 0.000 2.315 170 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 170 I C 2.891 178.991 176.117 -0.029 0.000 1.117 170 I CA 1.262 62.667 61.300 0.175 0.000 1.404 170 I CB -0.738 37.441 38.000 0.298 0.000 1.071 170 I HN 0.232 nan 8.210 nan 0.000 0.419 171 A N 0.290 122.796 122.820 -0.524 0.000 2.015 171 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 171 A C 2.203 179.533 177.584 -0.423 0.000 1.163 171 A CA 1.085 52.455 52.037 -1.112 0.000 0.646 171 A CB -0.571 17.565 19.000 -1.441 0.000 0.806 171 A HN 0.294 nan 8.150 nan 0.000 0.448 172 I N -0.215 120.187 120.570 -0.279 0.000 2.286 172 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 172 I C 2.093 178.134 176.117 -0.127 0.000 1.104 172 I CA 1.134 62.303 61.300 -0.218 0.000 1.397 172 I CB -1.028 36.780 38.000 -0.320 0.000 1.072 172 I HN 0.215 nan 8.210 nan 0.000 0.417 173 K N 1.321 121.687 120.400 -0.055 0.000 1.985 173 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 173 K C 1.820 178.456 176.600 0.060 0.000 1.047 173 K CA 1.315 57.621 56.287 0.033 0.000 0.932 173 K CB -0.594 31.983 32.500 0.128 0.000 0.716 173 K HN 0.424 nan 8.250 nan 0.000 0.439 174 E N 0.349 120.623 120.200 0.123 0.000 2.401 174 E HA -0.099 4.251 4.350 -0.000 0.000 0.199 174 E C 1.389 178.060 176.600 0.117 0.000 1.023 174 E CA 0.647 57.147 56.400 0.167 0.000 0.859 174 E CB 0.020 29.925 29.700 0.342 0.000 0.780 174 E HN 0.285 nan 8.360 nan 0.000 0.523 175 A N 0.412 123.266 122.820 0.057 0.000 2.267 175 A HA 0.067 4.387 4.320 -0.000 0.000 0.213 175 A C 1.422 179.009 177.584 0.006 0.000 1.192 175 A CA 0.143 52.198 52.037 0.030 0.000 0.851 175 A CB 0.018 19.012 19.000 -0.010 0.000 0.881 175 A HN 0.147 nan 8.150 nan 0.000 0.494 176 N N 0.475 119.174 118.700 -0.002 0.000 2.436 176 N HA -0.094 4.646 4.740 -0.000 0.000 0.178 176 N C 1.379 176.889 175.510 -0.000 0.000 1.026 176 N CA 0.681 53.721 53.050 -0.017 0.000 0.880 176 N CB -0.108 38.359 38.487 -0.033 0.000 1.061 176 N HN 0.572 nan 8.380 nan 0.000 0.434 177 N N 2.036 120.746 118.700 0.017 0.000 2.396 177 N HA -0.101 4.638 4.740 -0.000 0.000 0.180 177 N C 1.317 176.839 175.510 0.021 0.000 1.028 177 N CA 0.735 53.797 53.050 0.020 0.000 0.893 177 N CB -0.227 38.279 38.487 0.031 0.000 0.967 177 N HN 0.300 nan 8.380 nan 0.000 0.440 178 L N -0.436 120.803 121.223 0.026 0.000 2.567 178 L HA 0.245 4.585 4.340 -0.000 0.000 0.225 178 L C 0.858 177.739 176.870 0.018 0.000 1.119 178 L CA 0.289 55.144 54.840 0.025 0.000 0.871 178 L CB -0.397 41.684 42.059 0.035 0.000 1.036 178 L HN 0.272 nan 8.230 nan 0.000 0.459 179 G N 1.796 110.604 108.800 0.013 0.000 2.324 179 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.292 179 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.292 179 G C -0.259 174.655 174.900 0.023 0.000 1.079 179 G CA -0.241 44.865 45.100 0.010 0.000 1.026 179 G HN 0.131 nan 8.290 nan 0.000 0.506 180 I N 0.111 120.699 120.570 0.029 0.000 2.436 180 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 180 I C -1.934 174.225 176.117 0.071 0.000 1.010 180 I CA -3.029 58.305 61.300 0.056 0.000 1.098 180 I CB 1.581 39.615 38.000 0.057 0.000 1.266 180 I HN -0.120 nan 8.210 nan 0.000 0.434 181 P HA 0.046 nan 4.420 nan 0.000 0.266 181 P C -0.690 176.730 177.300 0.200 0.000 1.186 181 P CA 0.107 63.322 63.100 0.192 0.000 0.767 181 P CB 0.586 32.553 31.700 0.446 0.000 0.820 182 V N 3.999 123.938 119.914 0.041 0.000 2.483 182 V HA 0.410 4.530 4.120 -0.000 0.000 0.297 182 V C -0.586 175.439 176.094 -0.117 0.000 1.027 182 V CA -0.310 62.002 62.300 0.020 0.000 0.855 182 V CB 0.900 32.663 31.823 -0.100 0.000 0.995 182 V HN 0.310 nan 8.190 nan 0.000 0.424 183 F N 2.962 122.803 119.950 -0.183 0.000 2.482 183 F HA 0.914 5.441 4.527 -0.000 0.000 0.331 183 F C 0.398 175.734 175.800 -0.774 0.000 1.115 183 F CA -0.561 57.214 58.000 -0.375 0.000 0.955 183 F CB 2.119 40.895 39.000 -0.374 0.000 1.136 183 F HN 0.644 nan 8.300 nan 0.000 0.452 184 A N 2.890 125.398 122.820 -0.522 0.000 2.608 184 A HA 0.740 5.060 4.320 -0.000 0.000 0.292 184 A C -1.436 175.979 177.584 -0.281 0.000 1.066 184 A CA -0.689 51.056 52.037 -0.487 0.000 0.676 184 A CB 1.513 20.354 19.000 -0.265 0.000 1.277 184 A HN 0.692 nan 8.150 nan 0.000 0.413 185 I N 0.557 121.059 120.570 -0.113 0.000 2.692 185 I HA 0.553 4.723 4.170 -0.000 0.000 0.285 185 I C -0.336 175.755 176.117 -0.044 0.000 1.191 185 I CA -0.578 60.688 61.300 -0.057 0.000 1.128 185 I CB -0.537 37.528 38.000 0.107 0.000 1.585 185 I HN 0.359 nan 8.210 nan 0.000 0.558 186 V N 4.856 124.716 119.914 -0.091 0.000 3.336 186 V HA 0.577 4.697 4.120 -0.000 0.000 0.314 186 V C 0.264 176.330 176.094 -0.047 0.000 1.088 186 V CA 0.004 62.276 62.300 -0.047 0.000 1.033 186 V CB 2.183 33.978 31.823 -0.045 0.000 1.181 186 V HN 0.853 nan 8.190 nan 0.000 0.449 187 D N -0.274 120.141 120.400 0.025 0.000 2.855 187 D HA 0.173 4.813 4.640 -0.000 0.000 0.231 187 D C 1.173 177.551 176.300 0.130 0.000 1.225 187 D CA 0.632 54.674 54.000 0.070 0.000 1.074 187 D CB 0.398 41.282 40.800 0.140 0.000 1.235 187 D HN 0.581 nan 8.370 nan 0.000 0.635 188 T N -0.453 114.229 114.554 0.214 0.000 2.607 188 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 188 T C 1.121 175.979 174.700 0.265 0.000 1.049 188 T CA 1.481 63.758 62.100 0.294 0.000 1.162 188 T CB -1.294 67.818 68.868 0.406 0.000 0.863 188 T HN 0.567 nan 8.240 nan 0.000 0.424 189 N N 3.178 122.026 118.700 0.246 0.000 2.814 189 N HA 0.137 4.877 4.740 -0.000 0.000 0.304 189 N C -0.277 175.312 175.510 0.131 0.000 1.211 189 N CA 0.464 53.632 53.050 0.197 0.000 1.158 189 N CB -0.501 38.106 38.487 0.201 0.000 1.458 189 N HN 0.835 nan 8.380 nan 0.000 0.519 190 S N -0.679 115.082 115.700 0.103 0.000 2.683 190 S HA 0.198 4.668 4.470 -0.000 0.000 0.264 190 S C -2.022 172.604 174.600 0.044 0.000 1.066 190 S CA -1.152 57.087 58.200 0.065 0.000 0.846 190 S CB 1.545 64.771 63.200 0.043 0.000 1.114 190 S HN 0.237 nan 8.310 nan 0.000 0.476 191 D N 1.448 121.859 120.400 0.018 0.000 2.471 191 D HA 0.415 5.055 4.640 -0.000 0.000 0.245 191 D C -1.615 174.677 176.300 -0.013 0.000 1.116 191 D CA -2.118 51.886 54.000 0.007 0.000 0.853 191 D CB 2.002 42.801 40.800 -0.000 0.000 1.123 191 D HN 0.296 nan 8.370 nan 0.000 0.540 192 P HA -0.079 nan 4.420 nan 0.000 0.221 192 P C 0.654 177.938 177.300 -0.027 0.000 1.150 192 P CA 0.589 63.696 63.100 0.011 0.000 0.800 192 P CB 0.627 32.432 31.700 0.175 0.000 0.787 193 D N 0.280 120.669 120.400 -0.019 0.000 2.265 193 D HA -0.087 4.552 4.640 -0.000 0.000 0.208 193 D C 2.044 178.292 176.300 -0.086 0.000 0.977 193 D CA 1.385 55.356 54.000 -0.049 0.000 0.871 193 D CB -0.598 40.180 40.800 -0.037 0.000 0.925 193 D HN 0.310 nan 8.370 nan 0.000 0.485 194 G N 0.063 108.805 108.800 -0.096 0.000 2.985 194 G HA2 0.121 4.081 3.960 -0.000 0.000 0.209 194 G HA3 0.121 4.081 3.960 -0.000 0.000 0.209 194 G C 0.505 175.306 174.900 -0.165 0.000 1.165 194 G CA -0.008 45.014 45.100 -0.130 0.000 0.776 194 G HN 0.106 nan 8.290 nan 0.000 0.541 195 V N 1.809 121.620 119.914 -0.172 0.000 2.409 195 V HA 0.159 4.279 4.120 -0.000 0.000 0.290 195 V C 0.355 176.277 176.094 -0.286 0.000 1.017 195 V CA -0.611 61.556 62.300 -0.222 0.000 0.841 195 V CB 1.498 33.194 31.823 -0.212 0.000 1.003 195 V HN 0.383 nan 8.190 nan 0.000 0.426 196 D N 3.181 123.341 120.400 -0.401 0.000 2.178 196 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 196 D C 0.213 175.983 176.300 -0.883 0.000 0.980 196 D CA 1.505 55.115 54.000 -0.651 0.000 0.842 196 D CB -0.049 40.262 40.800 -0.815 0.000 0.948 196 D HN 0.402 nan 8.370 nan 0.000 0.472 197 F N 0.662 120.349 119.950 -0.437 0.000 2.660 197 F HA 0.357 4.884 4.527 -0.000 0.000 0.352 197 F C -0.191 175.360 175.800 -0.415 0.000 1.257 197 F CA -1.326 56.374 58.000 -0.501 0.000 1.200 197 F CB 1.271 39.677 39.000 -0.989 0.000 1.473 197 F HN -0.172 nan 8.300 nan 0.000 0.561 198 V N 3.974 123.777 119.914 -0.185 0.000 2.743 198 V HA 0.557 4.677 4.120 -0.000 0.000 0.301 198 V C -0.398 175.516 176.094 -0.300 0.000 1.057 198 V CA -0.504 61.647 62.300 -0.248 0.000 1.006 198 V CB 1.499 33.157 31.823 -0.275 0.000 1.024 198 V HN 0.295 nan 8.190 nan 0.000 0.473 199 I N 7.516 127.879 120.570 -0.345 0.000 2.437 199 I HA 0.369 4.539 4.170 -0.000 0.000 0.279 199 I C -2.417 173.430 176.117 -0.449 0.000 1.028 199 I CA -2.444 58.579 61.300 -0.462 0.000 1.142 199 I CB 1.635 39.338 38.000 -0.495 0.000 1.266 199 I HN 0.492 nan 8.210 nan 0.000 0.461 200 P HA 0.169 nan 4.420 nan 0.000 0.263 200 P C 0.098 177.266 177.300 -0.220 0.000 1.276 200 P CA 0.518 63.364 63.100 -0.425 0.000 0.986 200 P CB 0.450 31.834 31.700 -0.526 0.000 1.105 201 G N 2.587 111.328 108.800 -0.099 0.000 2.682 201 G HA2 0.191 4.151 3.960 -0.000 0.000 0.290 201 G HA3 0.191 4.151 3.960 -0.000 0.000 0.290 201 G C -1.278 173.638 174.900 0.027 0.000 1.425 201 G CA -0.952 44.189 45.100 0.068 0.000 0.807 201 G HN 0.470 nan 8.290 nan 0.000 0.482 202 N N 0.355 119.026 118.700 -0.049 0.000 2.434 202 N HA -0.008 4.732 4.740 -0.000 0.000 0.268 202 N C 1.206 176.589 175.510 -0.212 0.000 1.256 202 N CA 0.148 53.063 53.050 -0.226 0.000 0.914 202 N CB 0.677 38.877 38.487 -0.478 0.000 1.088 202 N HN 0.583 nan 8.380 nan 0.000 0.478 203 D N 3.461 123.780 120.400 -0.134 0.000 2.117 203 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 203 D C -0.026 176.197 176.300 -0.128 0.000 0.982 203 D CA 1.210 55.170 54.000 -0.068 0.000 0.828 203 D CB -0.024 40.792 40.800 0.027 0.000 0.967 203 D HN 0.495 nan 8.370 nan 0.000 0.464 204 D N 0.893 121.146 120.400 -0.245 0.000 2.376 204 D HA 0.411 5.051 4.640 -0.000 0.000 0.281 204 D C 0.224 176.351 176.300 -0.288 0.000 1.215 204 D CA 0.553 54.423 54.000 -0.217 0.000 1.062 204 D CB 0.282 41.001 40.800 -0.135 0.000 1.124 204 D HN 0.389 nan 8.370 nan 0.000 0.550 205 A N -0.011 122.681 122.820 -0.212 0.000 2.202 205 A HA -0.205 4.115 4.320 -0.000 0.000 0.597 205 A C 0.856 178.348 177.584 -0.153 0.000 0.318 205 A CA 0.508 52.433 52.037 -0.187 0.000 0.265 205 A CB -1.546 17.286 19.000 -0.280 0.000 3.467 205 A HN 0.609 nan 8.150 nan 0.000 0.477 206 I N 2.389 122.902 120.570 -0.095 0.000 2.252 206 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 206 I C 2.188 178.265 176.117 -0.066 0.000 1.102 206 I CA 1.966 63.226 61.300 -0.068 0.000 1.385 206 I CB -0.174 37.807 38.000 -0.032 0.000 1.064 206 I HN 0.901 nan 8.210 nan 0.000 0.414 207 R N 0.709 121.168 120.500 -0.069 0.000 2.237 207 R HA -0.110 4.230 4.340 -0.000 0.000 0.219 207 R C 1.964 178.200 176.300 -0.108 0.000 1.080 207 R CA 1.180 57.246 56.100 -0.056 0.000 0.995 207 R CB -0.094 30.183 30.300 -0.039 0.000 0.875 207 R HN 0.528 nan 8.270 nan 0.000 0.462 208 A N 0.131 122.817 122.820 -0.223 0.000 1.887 208 A HA -0.032 4.288 4.320 -0.000 0.000 0.212 208 A C 2.103 179.491 177.584 -0.326 0.000 1.198 208 A CA 0.937 52.681 52.037 -0.488 0.000 0.628 208 A CB -0.409 18.204 19.000 -0.646 0.000 0.847 208 A HN 0.247 nan 8.150 nan 0.000 0.449 209 V N -1.125 118.699 119.914 -0.151 0.000 2.453 209 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 209 V C 2.477 178.612 176.094 0.069 0.000 1.048 209 V CA 2.507 64.812 62.300 0.008 0.000 1.049 209 V CB -2.157 29.665 31.823 -0.003 0.000 0.672 209 V HN 0.631 nan 8.190 nan 0.000 0.457 210 T N -0.853 113.712 114.554 0.018 0.000 2.833 210 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 210 T C 1.860 176.592 174.700 0.054 0.000 1.054 210 T CA 1.823 63.937 62.100 0.023 0.000 1.135 210 T CB -0.623 68.255 68.868 0.016 0.000 0.869 210 T HN 0.423 nan 8.240 nan 0.000 0.466 211 L N 0.107 121.394 121.223 0.107 0.000 1.955 211 L HA -0.006 4.333 4.340 -0.000 0.000 0.213 211 L C 2.397 179.372 176.870 0.175 0.000 1.072 211 L CA 1.832 56.764 54.840 0.153 0.000 0.755 211 L CB -1.273 40.954 42.059 0.280 0.000 0.888 211 L HN 0.291 nan 8.230 nan 0.000 0.432 212 Y N -0.337 120.055 120.300 0.154 0.000 2.163 212 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 212 Y C 2.348 178.297 175.900 0.082 0.000 1.136 212 Y CA 1.759 59.943 58.100 0.140 0.000 1.147 212 Y CB -0.396 38.252 38.460 0.314 0.000 0.987 212 Y HN 0.194 nan 8.280 nan 0.000 0.509 213 L N -0.755 120.513 121.223 0.075 0.000 2.261 213 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 213 L C 2.447 179.208 176.870 -0.182 0.000 1.114 213 L CA 1.308 56.077 54.840 -0.118 0.000 0.777 213 L CB -0.947 41.082 42.059 -0.049 0.000 0.910 213 L HN 0.404 nan 8.230 nan 0.000 0.440 214 G N -1.158 107.574 108.800 -0.114 0.000 2.459 214 G HA2 0.010 3.970 3.960 -0.000 0.000 0.213 214 G HA3 0.010 3.970 3.960 -0.000 0.000 0.213 214 G C 1.731 176.546 174.900 -0.141 0.000 1.155 214 G CA 0.577 45.607 45.100 -0.118 0.000 0.811 214 G HN 0.402 nan 8.290 nan 0.000 0.534 215 A N 0.253 122.981 122.820 -0.154 0.000 1.929 215 A HA 0.184 4.504 4.320 -0.000 0.000 0.216 215 A C 2.491 179.930 177.584 -0.241 0.000 1.176 215 A CA 1.515 53.451 52.037 -0.168 0.000 0.628 215 A CB -0.697 18.219 19.000 -0.139 0.000 0.816 215 A HN 0.430 nan 8.150 nan 0.000 0.444 216 V N -0.111 119.558 119.914 -0.409 0.000 2.427 216 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 216 V C 2.672 178.640 176.094 -0.210 0.000 1.051 216 V CA 2.281 64.345 62.300 -0.394 0.000 1.048 216 V CB -0.601 30.866 31.823 -0.593 0.000 0.666 216 V HN 0.560 nan 8.190 nan 0.000 0.456 217 A N -0.367 122.325 122.820 -0.213 0.000 1.968 217 A HA 0.091 4.410 4.320 -0.000 0.000 0.217 217 A C 2.375 179.878 177.584 -0.135 0.000 1.169 217 A CA 1.779 53.706 52.037 -0.182 0.000 0.638 217 A CB -0.795 18.059 19.000 -0.243 0.000 0.812 217 A HN 0.806 nan 8.150 nan 0.000 0.446 218 A N -0.149 122.594 122.820 -0.129 0.000 1.929 218 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 218 A C 2.341 179.877 177.584 -0.080 0.000 1.176 218 A CA 2.179 54.158 52.037 -0.097 0.000 0.628 218 A CB -1.191 17.755 19.000 -0.090 0.000 0.816 218 A HN 0.712 nan 8.150 nan 0.000 0.444 219 T N -3.063 111.438 114.554 -0.087 0.000 3.055 219 T HA 0.020 4.370 4.350 -0.000 0.000 0.265 219 T C 1.549 176.217 174.700 -0.053 0.000 1.111 219 T CA 1.202 63.264 62.100 -0.063 0.000 1.118 219 T CB -0.215 68.616 68.868 -0.061 0.000 0.909 219 T HN 0.048 nan 8.240 nan 0.000 0.501 220 V N 2.680 122.558 119.914 -0.060 0.000 2.446 220 V HA -0.041 4.079 4.120 -0.000 0.000 0.244 220 V C 2.962 179.030 176.094 -0.042 0.000 1.039 220 V CA 1.631 63.905 62.300 -0.044 0.000 1.045 220 V CB -0.569 31.234 31.823 -0.033 0.000 0.681 220 V HN 0.586 nan 8.190 nan 0.000 0.459 221 R N 2.382 122.850 120.500 -0.053 0.000 2.148 221 R HA -0.085 4.255 4.340 -0.000 0.000 0.227 221 R C 0.895 177.171 176.300 -0.039 0.000 1.103 221 R CA 0.867 56.939 56.100 -0.048 0.000 0.983 221 R CB -0.467 29.799 30.300 -0.058 0.000 0.874 221 R HN 0.737 nan 8.270 nan 0.000 0.451 222 E N 0.397 120.574 120.200 -0.038 0.000 2.266 222 E HA 0.372 4.722 4.350 -0.000 0.000 0.277 222 E C 0.139 176.724 176.600 -0.024 0.000 1.018 222 E CA -0.358 56.024 56.400 -0.030 0.000 0.840 222 E CB 1.417 31.099 29.700 -0.031 0.000 1.082 222 E HN 0.230 nan 8.360 nan 0.000 0.395 223 G N 2.196 110.985 108.800 -0.018 0.000 2.179 223 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 223 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 223 G C 0.692 175.584 174.900 -0.012 0.000 0.977 223 G CA 0.659 45.751 45.100 -0.013 0.000 0.641 223 G HN 0.659 nan 8.290 nan 0.000 0.533 224 R N -0.685 119.806 120.500 -0.016 0.000 1.933 224 R HA 0.540 4.880 4.340 -0.000 0.000 0.167 224 R C 0.853 177.145 176.300 -0.014 0.000 1.823 224 R CA 0.941 57.033 56.100 -0.014 0.000 1.418 224 R CB 0.235 30.524 30.300 -0.018 0.000 1.174 224 R HN 0.354 nan 8.270 nan 0.000 0.476 225 S N -0.312 115.377 115.700 -0.018 0.000 2.690 225 S HA 0.183 4.653 4.470 -0.000 0.000 0.227 225 S C -1.433 173.155 174.600 -0.021 0.000 0.750 225 S CA -0.512 57.678 58.200 -0.017 0.000 1.015 225 S CB 1.197 64.388 63.200 -0.015 0.000 1.556 225 S HN 0.382 nan 8.310 nan 0.000 0.487 226 Q N 1.085 120.870 119.800 -0.024 0.000 2.534 226 Q HA 0.588 4.928 4.340 -0.000 0.000 0.290 226 Q C -2.043 173.940 176.000 -0.028 0.000 0.991 226 Q CA -0.497 55.289 55.803 -0.027 0.000 0.783 226 Q CB 1.651 30.369 28.738 -0.034 0.000 1.470 226 Q HN 0.158 nan 8.270 nan 0.000 0.406 227 D N -0.132 120.251 120.400 -0.029 0.000 2.326 227 D HA 0.469 5.109 4.640 -0.000 0.000 0.251 227 D C -0.577 175.703 176.300 -0.035 0.000 1.023 227 D CA -0.429 53.553 54.000 -0.029 0.000 0.966 227 D CB 0.880 41.664 40.800 -0.026 0.000 1.156 227 D HN 0.558 nan 8.370 nan 0.000 0.494 228 L N 1.180 122.382 121.223 -0.035 0.000 2.439 228 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 228 L C 0.264 177.110 176.870 -0.040 0.000 1.179 228 L CA -0.311 54.505 54.840 -0.040 0.000 0.828 228 L CB 0.731 42.767 42.059 -0.038 0.000 1.106 228 L HN 0.471 nan 8.230 nan 0.000 0.467 229 A N 1.379 124.172 122.820 -0.045 0.000 2.556 229 A HA 0.643 4.963 4.320 -0.000 0.000 0.294 229 A C -0.377 177.178 177.584 -0.047 0.000 1.091 229 A CA -0.567 51.443 52.037 -0.044 0.000 0.704 229 A CB 1.617 20.589 19.000 -0.045 0.000 1.300 229 A HN 0.679 nan 8.150 nan 0.000 0.406 230 S N 0.568 116.242 115.700 -0.044 0.000 2.562 230 S HA 0.295 4.765 4.470 -0.000 0.000 0.281 230 S C 0.130 174.700 174.600 -0.050 0.000 1.333 230 S CA -0.174 57.999 58.200 -0.045 0.000 1.052 230 S CB 0.485 63.659 63.200 -0.043 0.000 0.884 230 S HN 0.852 nan 8.310 nan 0.000 0.506 231 Q N 1.480 121.250 119.800 -0.049 0.000 2.304 231 Q HA 0.433 4.773 4.340 -0.000 0.000 0.260 231 Q C 0.600 176.571 176.000 -0.048 0.000 0.965 231 Q CA -0.247 55.527 55.803 -0.049 0.000 0.898 231 Q CB 0.806 29.518 28.738 -0.044 0.000 1.196 231 Q HN 0.938 nan 8.270 nan 0.000 0.402 232 A N 4.134 126.929 122.820 -0.043 0.000 2.275 232 A HA 0.032 4.352 4.320 -0.000 0.000 0.212 232 A C 1.115 178.679 177.584 -0.033 0.000 1.201 232 A CA 0.174 52.176 52.037 -0.059 0.000 0.843 232 A CB 0.107 19.079 19.000 -0.046 0.000 0.873 232 A HN 0.938 nan 8.150 nan 0.000 0.492 233 E N -0.077 120.148 120.200 0.041 0.000 2.358 233 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 233 E C 1.623 178.281 176.600 0.098 0.000 1.010 233 E CA 0.710 57.211 56.400 0.169 0.000 0.856 233 E CB -0.007 29.743 29.700 0.083 0.000 0.795 233 E HN 0.799 nan 8.360 nan 0.000 0.504 234 E N 1.096 121.294 120.200 -0.003 0.000 2.265 234 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 234 E C 1.903 178.462 176.600 -0.069 0.000 0.996 234 E CA 1.257 57.643 56.400 -0.023 0.000 0.832 234 E CB 0.121 29.800 29.700 -0.036 0.000 0.756 234 E HN 0.207 nan 8.360 nan 0.000 0.491 235 S N -0.384 115.209 115.700 -0.178 0.000 2.423 235 S HA -0.106 4.363 4.470 -0.000 0.000 0.231 235 S C 1.542 175.956 174.600 -0.309 0.000 1.014 235 S CA 0.532 58.553 58.200 -0.298 0.000 0.965 235 S CB -0.417 62.498 63.200 -0.476 0.000 0.785 235 S HN 0.243 nan 8.310 nan 0.000 0.495 236 F N 1.658 121.583 119.950 -0.043 0.000 2.615 236 F HA 0.260 4.787 4.527 -0.000 0.000 0.297 236 F C 2.143 177.919 175.800 -0.040 0.000 1.124 236 F CA -0.345 57.629 58.000 -0.044 0.000 1.451 236 F CB -0.513 38.454 39.000 -0.056 0.000 1.103 236 F HN 0.056 nan 8.300 nan 0.000 0.569 237 V N -0.079 119.896 119.914 0.101 0.000 2.867 237 V HA -0.226 3.894 4.120 -0.000 0.000 0.260 237 V C 1.642 177.754 176.094 0.030 0.000 1.099 237 V CA 1.369 63.700 62.300 0.051 0.000 1.122 237 V CB -0.800 31.036 31.823 0.022 0.000 0.708 237 V HN 0.356 nan 8.190 nan 0.000 0.490 238 E N 0.703 120.914 120.200 0.019 0.000 2.515 238 E HA -0.037 4.313 4.350 -0.000 0.000 0.201 238 E C 2.096 178.709 176.600 0.022 0.000 1.071 238 E CA 0.633 57.036 56.400 0.006 0.000 0.880 238 E CB -0.173 29.517 29.700 -0.017 0.000 0.828 238 E HN 0.647 nan 8.360 nan 0.000 0.540 239 A N 1.200 124.044 122.820 0.040 0.000 2.172 239 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 239 A C 1.006 178.603 177.584 0.022 0.000 1.154 239 A CA 0.693 52.753 52.037 0.037 0.000 0.701 239 A CB -0.056 18.969 19.000 0.042 0.000 0.789 239 A HN 0.197 nan 8.150 nan 0.000 0.465 240 E N 0.000 120.210 120.200 0.017 0.000 2.725 240 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 240 E CA 0.000 56.409 56.400 0.015 0.000 0.976 240 E CB 0.000 29.708 29.700 0.014 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440