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 1ykf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGFAMLSIG KVGWIEKEKP APGPFDAIVR PLAVAPCTSD IHTVFEGAIG DATA SEQUENCE ERHNMILGHE AVGEVVEVGS EVKDFKPGDR VVVPAITPDW RTSEVQRGYH DATA SEQUENCE QHSGGMLAGW KFSNVKDGVF GEFFHVNDAD MNLAHLPKEI PLEAAVMIPD DATA SEQUENCE MMTTGFHGAE LADIELGATV AVLGIGPVGL MAVAGAKLRG AGRIIAVGSR DATA SEQUENCE PVCVDAAKYY GATDIVNYKD GPIESQIMNL TEGKGVDAAI IAGGNADIMA DATA SEQUENCE TAVKIVKPGG TIANVNYFGE GEVLPVPRLE WGCGMAHKTI KGGLCPGGRL DATA SEQUENCE RMERLIDLVF YKRVDPSKLV THVFRGFDNI EKAFMLMKDK PKDLIKPVVI DATA SEQUENCE LA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.389 176.300 0.149 0.000 1.140 1 M CA 0.000 55.390 55.300 0.150 0.000 0.988 1 M CB 0.000 32.735 32.600 0.225 0.000 1.302 2 K N 1.969 122.451 120.400 0.137 0.000 2.156 2 K HA 0.922 5.241 4.320 -0.001 0.000 0.254 2 K C -0.717 176.155 176.600 0.453 0.000 0.950 2 K CA -0.308 56.120 56.287 0.235 0.000 0.849 2 K CB 2.107 34.682 32.500 0.125 0.000 1.100 2 K HN 0.839 nan 8.250 nan 0.000 0.434 3 G N 1.892 111.046 108.800 0.590 0.000 2.673 3 G HA2 0.331 4.291 3.960 -0.001 0.000 0.292 3 G HA3 0.331 4.291 3.960 -0.001 0.000 0.292 3 G C -2.195 172.979 174.900 0.457 0.000 1.450 3 G CA -0.750 44.715 45.100 0.609 0.000 0.837 3 G HN 0.440 nan 8.290 nan 0.000 0.505 4 F N 1.709 121.616 119.950 -0.073 0.000 2.411 4 F HA 0.751 5.277 4.527 -0.001 0.000 0.355 4 F C 0.412 176.046 175.800 -0.276 0.000 1.117 4 F CA -0.165 57.480 58.000 -0.593 0.000 1.139 4 F CB 1.155 39.546 39.000 -1.015 0.000 1.120 4 F HN 0.752 nan 8.300 nan 0.000 0.493 5 A N 6.513 128.919 122.820 -0.690 0.000 2.530 5 A HA 0.659 4.978 4.320 -0.001 0.000 0.288 5 A C -1.322 175.918 177.584 -0.573 0.000 1.172 5 A CA -0.993 50.763 52.037 -0.468 0.000 0.733 5 A CB 1.552 20.431 19.000 -0.201 0.000 1.320 5 A HN 0.771 nan 8.150 nan 0.000 0.419 6 M N 2.172 121.558 119.600 -0.356 0.000 2.063 6 M HA 0.342 4.821 4.480 -0.001 0.000 0.348 6 M C -0.559 175.626 176.300 -0.191 0.000 1.180 6 M CA -0.401 54.716 55.300 -0.304 0.000 1.059 6 M CB 0.147 32.612 32.600 -0.225 0.000 1.544 6 M HN 0.713 nan 8.290 nan 0.000 0.447 7 L N 2.633 123.752 121.223 -0.173 0.000 2.044 7 L HA 0.112 4.452 4.340 -0.001 0.000 0.205 7 L C 1.078 177.980 176.870 0.053 0.000 1.075 7 L CA 0.410 55.214 54.840 -0.060 0.000 0.747 7 L CB -0.336 41.681 42.059 -0.070 0.000 0.903 7 L HN 0.758 nan 8.230 nan 0.000 0.435 8 S N -1.254 114.435 115.700 -0.017 0.000 2.615 8 S HA 0.348 4.817 4.470 -0.001 0.000 0.268 8 S C -1.151 173.394 174.600 -0.091 0.000 1.146 8 S CA -0.966 57.240 58.200 0.010 0.000 0.818 8 S CB 1.096 64.365 63.200 0.114 0.000 1.111 8 S HN 0.161 nan 8.310 nan 0.000 0.465 9 I N 2.033 122.547 120.570 -0.094 0.000 2.821 9 I HA 0.432 4.602 4.170 -0.001 0.000 0.294 9 I C 1.246 177.305 176.117 -0.096 0.000 1.210 9 I CA 1.710 62.948 61.300 -0.104 0.000 1.430 9 I CB -0.829 37.138 38.000 -0.056 0.000 1.356 9 I HN 1.278 nan 8.210 nan 0.000 0.563 10 G N 5.734 114.414 108.800 -0.201 0.000 2.268 10 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.240 10 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.240 10 G C 0.329 175.141 174.900 -0.148 0.000 1.010 10 G CA 0.203 45.223 45.100 -0.132 0.000 0.618 10 G HN 0.730 nan 8.290 nan 0.000 0.516 11 K N 0.500 120.802 120.400 -0.163 0.000 2.323 11 K HA 0.659 4.978 4.320 -0.001 0.000 0.259 11 K C -0.382 176.095 176.600 -0.206 0.000 0.947 11 K CA -0.644 55.574 56.287 -0.115 0.000 0.819 11 K CB 2.917 35.387 32.500 -0.050 0.000 1.109 11 K HN 0.133 nan 8.250 nan 0.000 0.429 12 V N 0.727 120.517 119.914 -0.208 0.000 2.960 12 V HA 0.886 5.005 4.120 -0.001 0.000 0.315 12 V C 0.270 176.140 176.094 -0.373 0.000 1.087 12 V CA -0.800 61.262 62.300 -0.397 0.000 0.982 12 V CB 1.930 33.483 31.823 -0.449 0.000 1.039 12 V HN 0.996 nan 8.190 nan 0.000 0.437 13 G N -0.148 108.261 108.800 -0.652 0.000 2.328 13 G HA2 0.410 4.369 3.960 -0.001 0.000 0.295 13 G HA3 0.410 4.369 3.960 -0.001 0.000 0.295 13 G C -2.402 172.234 174.900 -0.440 0.000 1.413 13 G CA -0.888 43.978 45.100 -0.390 0.000 0.817 13 G HN 0.550 nan 8.290 nan 0.000 0.546 14 W N 0.542 121.844 121.300 0.003 0.000 2.315 14 W HA 0.636 5.296 4.660 -0.001 0.000 0.316 14 W C 0.956 177.500 176.519 0.040 0.000 1.211 14 W CA -0.290 57.113 57.345 0.096 0.000 1.201 14 W CB 1.088 30.652 29.460 0.174 0.000 1.184 14 W HN 0.579 nan 8.180 nan 0.000 0.544 15 I N -0.789 119.956 120.570 0.292 0.000 3.294 15 I HA 0.743 4.912 4.170 -0.001 0.000 0.311 15 I C -1.027 175.207 176.117 0.194 0.000 1.111 15 I CA -1.481 59.926 61.300 0.177 0.000 0.976 15 I CB 2.262 40.313 38.000 0.085 0.000 1.260 15 I HN 0.195 nan 8.210 nan 0.000 0.474 16 E N 1.653 121.931 120.200 0.130 0.000 2.218 16 E HA 0.555 4.904 4.350 -0.001 0.000 0.263 16 E C -1.498 175.159 176.600 0.095 0.000 0.879 16 E CA -0.467 56.002 56.400 0.114 0.000 0.762 16 E CB 1.634 31.383 29.700 0.082 0.000 1.166 16 E HN 0.612 nan 8.360 nan 0.000 0.415 17 K N 2.200 122.664 120.400 0.108 0.000 2.439 17 K HA 0.418 4.737 4.320 -0.001 0.000 0.260 17 K C -0.803 175.852 176.600 0.091 0.000 1.032 17 K CA -1.000 55.343 56.287 0.093 0.000 0.882 17 K CB 1.688 34.251 32.500 0.105 0.000 1.420 17 K HN 0.464 nan 8.250 nan 0.000 0.455 18 E N 1.710 121.953 120.200 0.072 0.000 2.301 18 E HA 0.084 4.434 4.350 -0.001 0.000 0.275 18 E C -0.746 175.900 176.600 0.075 0.000 1.030 18 E CA -0.400 56.036 56.400 0.060 0.000 0.852 18 E CB 1.428 31.149 29.700 0.034 0.000 1.060 18 E HN 0.213 nan 8.360 nan 0.000 0.401 19 K N 4.325 124.762 120.400 0.062 0.000 2.416 19 K HA 0.104 4.423 4.320 -0.001 0.000 0.283 19 K C -1.981 174.628 176.600 0.015 0.000 1.037 19 K CA -1.214 55.102 56.287 0.047 0.000 0.995 19 K CB 0.351 32.821 32.500 -0.051 0.000 0.938 19 K HN 0.268 nan 8.250 nan 0.000 0.475 20 P HA 0.147 nan 4.420 nan 0.000 0.274 20 P C -1.403 175.912 177.300 0.024 0.000 1.231 20 P CA -0.546 62.581 63.100 0.045 0.000 0.790 20 P CB 1.354 33.122 31.700 0.114 0.000 0.951 21 A N 3.046 125.882 122.820 0.026 0.000 2.340 21 A HA 0.733 5.053 4.320 -0.001 0.000 0.331 21 A C -2.405 175.245 177.584 0.110 0.000 1.140 21 A CA -1.602 50.452 52.037 0.028 0.000 0.801 21 A CB 0.732 19.730 19.000 -0.003 0.000 1.234 21 A HN 0.459 nan 8.150 nan 0.000 0.469 22 P HA 0.423 nan 4.420 nan 0.000 0.286 22 P C 0.216 177.585 177.300 0.114 0.000 1.261 22 P CA 0.023 63.227 63.100 0.173 0.000 0.821 22 P CB 1.600 33.336 31.700 0.060 0.000 1.013 23 G N 1.992 110.889 108.800 0.162 0.000 2.557 23 G HA2 0.302 4.262 3.960 -0.001 0.000 0.292 23 G HA3 0.302 4.262 3.960 -0.001 0.000 0.292 23 G C -1.453 173.445 174.900 -0.004 0.000 1.237 23 G CA -1.279 43.871 45.100 0.083 0.000 0.978 23 G HN 0.317 nan 8.290 nan 0.000 0.498 24 P HA -0.087 nan 4.420 nan 0.000 0.219 24 P C 0.616 177.636 177.300 -0.466 0.000 1.146 24 P CA 1.301 64.179 63.100 -0.370 0.000 0.808 24 P CB 0.066 31.407 31.700 -0.599 0.000 0.779 25 F N -0.904 119.073 119.950 0.045 0.000 2.678 25 F HA 0.234 4.760 4.527 -0.001 0.000 0.305 25 F C 0.980 176.797 175.800 0.028 0.000 1.090 25 F CA -0.408 57.617 58.000 0.043 0.000 1.272 25 F CB -0.151 38.879 39.000 0.051 0.000 1.060 25 F HN -0.200 nan 8.300 nan 0.000 0.576 26 D N 0.296 120.783 120.400 0.146 0.000 2.478 26 D HA 0.704 5.343 4.640 -0.001 0.000 0.263 26 D C -0.196 176.073 176.300 -0.051 0.000 1.153 26 D CA -0.335 53.678 54.000 0.022 0.000 1.038 26 D CB 1.514 42.339 40.800 0.042 0.000 1.120 26 D HN 0.016 nan 8.370 nan 0.000 0.564 27 A N -0.011 122.703 122.820 -0.177 0.000 2.594 27 A HA 0.571 4.890 4.320 -0.001 0.000 0.295 27 A C -1.585 175.890 177.584 -0.182 0.000 1.071 27 A CA -0.632 51.324 52.037 -0.134 0.000 0.685 27 A CB 1.317 20.247 19.000 -0.117 0.000 1.285 27 A HN 0.341 nan 8.150 nan 0.000 0.405 28 I N 1.802 122.299 120.570 -0.122 0.000 2.378 28 I HA 0.557 4.726 4.170 -0.001 0.000 0.291 28 I C -0.450 175.564 176.117 -0.170 0.000 0.992 28 I CA -0.585 60.641 61.300 -0.123 0.000 1.154 28 I CB 1.091 39.033 38.000 -0.096 0.000 1.315 28 I HN 0.348 nan 8.210 nan 0.000 0.448 29 V N 6.744 126.437 119.914 -0.368 0.000 2.823 29 V HA 0.583 4.703 4.120 -0.001 0.000 0.312 29 V C -0.090 175.716 176.094 -0.479 0.000 1.072 29 V CA -0.991 61.036 62.300 -0.454 0.000 0.937 29 V CB 2.666 34.094 31.823 -0.658 0.000 1.013 29 V HN 0.817 nan 8.190 nan 0.000 0.430 30 R N 2.543 122.956 120.500 -0.145 0.000 2.514 30 R HA 0.666 5.006 4.340 -0.001 0.000 0.301 30 R C -3.047 173.285 176.300 0.054 0.000 0.962 30 R CA -1.991 54.066 56.100 -0.072 0.000 0.882 30 R CB 1.560 31.799 30.300 -0.101 0.000 1.143 30 R HN 0.358 nan 8.270 nan 0.000 0.452 31 P HA 0.028 nan 4.420 nan 0.000 0.267 31 P C -0.120 177.278 177.300 0.165 0.000 1.205 31 P CA -0.105 63.166 63.100 0.286 0.000 0.765 31 P CB 0.734 32.630 31.700 0.327 0.000 0.828 32 L N 1.947 123.254 121.223 0.141 0.000 2.425 32 L HA 0.392 4.732 4.340 -0.001 0.000 0.215 32 L C 0.803 177.728 176.870 0.092 0.000 1.065 32 L CA 0.417 55.318 54.840 0.101 0.000 0.842 32 L CB 0.139 42.250 42.059 0.086 0.000 1.033 32 L HN 0.378 nan 8.230 nan 0.000 0.474 33 A N 0.084 122.961 122.820 0.095 0.000 2.513 33 A HA 0.603 4.922 4.320 -0.001 0.000 0.296 33 A C -0.948 176.680 177.584 0.073 0.000 1.052 33 A CA -0.458 51.623 52.037 0.073 0.000 0.714 33 A CB 1.449 20.482 19.000 0.054 0.000 1.279 33 A HN -0.099 nan 8.150 nan 0.000 0.397 34 V N -1.651 118.307 119.914 0.072 0.000 3.158 34 V HA 1.070 5.189 4.120 -0.001 0.000 0.311 34 V C -0.109 176.046 176.094 0.101 0.000 1.181 34 V CA -0.535 61.828 62.300 0.106 0.000 1.054 34 V CB 1.439 33.392 31.823 0.217 0.000 1.085 34 V HN 2.585 nan 8.190 nan 0.000 0.446 35 A N 1.626 124.544 122.820 0.163 0.000 2.555 35 A HA 0.901 5.220 4.320 -0.001 0.000 0.297 35 A C -3.292 174.416 177.584 0.208 0.000 1.060 35 A CA -1.178 50.932 52.037 0.122 0.000 0.710 35 A CB 1.851 20.868 19.000 0.029 0.000 1.282 35 A HN 0.809 nan 8.150 nan 0.000 0.399 36 P HA 0.533 nan 4.420 nan 0.000 0.281 36 P C -0.418 176.914 177.300 0.052 0.000 1.249 36 P CA -0.297 62.977 63.100 0.290 0.000 0.810 36 P CB 1.570 33.455 31.700 0.309 0.000 1.008 37 C N 1.162 120.469 119.300 0.012 0.000 2.719 37 C HA 0.406 4.866 4.460 -0.001 0.000 0.327 37 C C 2.183 177.159 174.990 -0.022 0.000 1.238 37 C CA -0.077 58.906 59.018 -0.058 0.000 1.727 37 C CB 0.566 28.207 27.740 -0.165 0.000 2.256 37 C HN 0.693 nan 8.230 nan 0.000 0.489 38 T N 1.780 116.281 114.554 -0.088 0.000 2.833 38 T HA -0.114 4.235 4.350 -0.001 0.000 0.269 38 T C 1.854 176.406 174.700 -0.247 0.000 1.054 38 T CA 2.113 64.092 62.100 -0.201 0.000 1.135 38 T CB -0.194 68.516 68.868 -0.262 0.000 0.869 38 T HN 0.798 nan 8.240 nan 0.000 0.466 39 S N 1.862 117.538 115.700 -0.040 0.000 2.368 39 S HA -0.192 4.277 4.470 -0.001 0.000 0.226 39 S C 1.825 176.590 174.600 0.275 0.000 1.044 39 S CA 1.406 59.706 58.200 0.166 0.000 1.062 39 S CB -0.503 62.850 63.200 0.254 0.000 0.931 39 S HN 0.545 nan 8.310 nan 0.000 0.440 40 D N 0.971 121.559 120.400 0.314 0.000 2.218 40 D HA -0.047 4.592 4.640 -0.001 0.000 0.204 40 D C 1.837 178.350 176.300 0.356 0.000 0.976 40 D CA 0.687 54.914 54.000 0.379 0.000 0.853 40 D CB -0.198 40.906 40.800 0.506 0.000 0.939 40 D HN 0.301 nan 8.370 nan 0.000 0.481 41 I N 0.709 121.412 120.570 0.222 0.000 2.252 41 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 41 I C 2.206 178.548 176.117 0.374 0.000 1.102 41 I CA 1.190 62.655 61.300 0.275 0.000 1.385 41 I CB -1.356 36.675 38.000 0.052 0.000 1.064 41 I HN 0.171 nan 8.210 nan 0.000 0.414 42 H N 0.618 119.797 119.070 0.181 0.000 2.353 42 H HA -0.141 4.414 4.556 -0.001 0.000 0.300 42 H C 2.328 177.745 175.328 0.148 0.000 1.090 42 H CA 1.923 58.037 56.048 0.111 0.000 1.327 42 H CB 0.113 29.865 29.762 -0.017 0.000 1.383 42 H HN 0.433 nan 8.280 nan 0.000 0.508 43 T N -1.163 113.591 114.554 0.333 0.000 2.812 43 T HA -0.090 4.259 4.350 -0.001 0.000 0.264 43 T C 2.217 176.981 174.700 0.106 0.000 1.042 43 T CA 1.098 63.332 62.100 0.222 0.000 1.140 43 T CB -0.814 68.191 68.868 0.228 0.000 0.870 43 T HN 0.043 nan 8.240 nan 0.000 0.445 44 V N 0.642 120.607 119.914 0.086 0.000 2.244 44 V HA -0.005 4.114 4.120 -0.001 0.000 0.244 44 V C 2.419 178.369 176.094 -0.240 0.000 1.042 44 V CA 1.656 63.873 62.300 -0.138 0.000 1.006 44 V CB -0.860 30.812 31.823 -0.251 0.000 0.641 44 V HN 0.388 nan 8.190 nan 0.000 0.446 45 F N -0.033 119.988 119.950 0.118 0.000 2.270 45 F HA 0.049 4.575 4.527 -0.001 0.000 0.295 45 F C 2.352 178.186 175.800 0.056 0.000 1.087 45 F CA 0.974 59.023 58.000 0.082 0.000 1.365 45 F CB -0.269 38.779 39.000 0.080 0.000 1.056 45 F HN 0.108 nan 8.300 nan 0.000 0.506 46 E N -0.309 120.027 120.200 0.226 0.000 2.447 46 E HA 0.181 4.530 4.350 -0.001 0.000 0.195 46 E C 1.601 178.242 176.600 0.069 0.000 1.028 46 E CA 0.534 57.003 56.400 0.115 0.000 0.876 46 E CB -0.240 29.492 29.700 0.055 0.000 0.885 46 E HN 0.248 nan 8.360 nan 0.000 0.500 47 G N 0.802 109.644 108.800 0.070 0.000 2.305 47 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.287 47 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.287 47 G C 1.120 176.051 174.900 0.050 0.000 1.036 47 G CA 0.516 45.639 45.100 0.038 0.000 0.887 47 G HN 0.429 nan 8.290 nan 0.000 0.505 48 A N -0.872 121.999 122.820 0.085 0.000 1.986 48 A HA 0.208 4.527 4.320 -0.001 0.000 0.220 48 A C 1.435 179.102 177.584 0.138 0.000 1.171 48 A CA 1.489 53.587 52.037 0.102 0.000 0.640 48 A CB -0.019 19.052 19.000 0.119 0.000 0.811 48 A HN 0.976 nan 8.150 nan 0.000 0.451 49 I N -0.522 120.122 120.570 0.123 0.000 2.621 49 I HA 0.414 4.583 4.170 -0.001 0.000 0.276 49 I C 1.140 177.257 176.117 0.001 0.000 1.118 49 I CA -0.027 61.317 61.300 0.074 0.000 1.159 49 I CB 0.194 38.234 38.000 0.067 0.000 1.357 49 I HN 0.452 nan 8.210 nan 0.000 0.513 50 G N 4.619 113.416 108.800 -0.005 0.000 2.594 50 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.297 50 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.297 50 G C -0.139 174.721 174.900 -0.066 0.000 1.273 50 G CA 0.235 45.313 45.100 -0.037 0.000 0.974 50 G HN 0.670 nan 8.290 nan 0.000 0.552 51 E N -0.175 119.956 120.200 -0.115 0.000 2.292 51 E HA 0.602 4.952 4.350 -0.001 0.000 0.272 51 E C -0.267 176.156 176.600 -0.295 0.000 0.881 51 E CA -1.006 55.276 56.400 -0.196 0.000 0.754 51 E CB 1.051 30.629 29.700 -0.204 0.000 1.201 51 E HN 0.506 nan 8.360 nan 0.000 0.425 52 R N 1.788 122.081 120.500 -0.346 0.000 2.902 52 R HA 0.533 4.872 4.340 -0.001 0.000 0.258 52 R C -0.830 175.182 176.300 -0.479 0.000 1.071 52 R CA -0.864 55.038 56.100 -0.330 0.000 1.024 52 R CB 1.189 31.376 30.300 -0.189 0.000 1.184 52 R HN 0.587 nan 8.270 nan 0.000 0.492 53 H N 1.279 120.309 119.070 -0.066 0.000 2.924 53 H HA 0.284 4.840 4.556 -0.001 0.000 0.333 53 H C -0.272 175.018 175.328 -0.063 0.000 0.979 53 H CA -0.633 55.377 56.048 -0.064 0.000 1.326 53 H CB 1.211 30.945 29.762 -0.048 0.000 1.600 53 H HN 0.561 nan 8.280 nan 0.000 0.520 54 N N 1.593 120.322 118.700 0.048 0.000 2.740 54 N HA -0.206 4.533 4.740 -0.001 0.000 0.248 54 N C -0.144 175.353 175.510 -0.021 0.000 1.062 54 N CA 0.458 53.505 53.050 -0.005 0.000 0.704 54 N CB -0.533 37.963 38.487 0.016 0.000 0.968 54 N HN 0.590 nan 8.380 nan 0.000 0.547 55 M N 1.297 120.865 119.600 -0.054 0.000 2.113 55 M HA 0.316 4.796 4.480 -0.001 0.000 0.352 55 M C 0.163 176.420 176.300 -0.073 0.000 1.170 55 M CA -0.461 54.806 55.300 -0.054 0.000 1.053 55 M CB 0.656 33.210 32.600 -0.076 0.000 1.601 55 M HN 0.032 nan 8.290 nan 0.000 0.459 56 I N 5.569 126.123 120.570 -0.026 0.000 2.710 56 I HA -0.012 4.157 4.170 -0.001 0.000 0.286 56 I C 0.040 176.123 176.117 -0.057 0.000 1.181 56 I CA 0.006 61.295 61.300 -0.017 0.000 1.430 56 I CB 0.372 38.416 38.000 0.074 0.000 1.367 56 I HN 0.697 nan 8.210 nan 0.000 0.577 57 L N 4.476 125.651 121.223 -0.080 0.000 2.569 57 L HA 0.743 5.082 4.340 -0.001 0.000 0.247 57 L C 0.561 177.071 176.870 -0.600 0.000 1.135 57 L CA -0.718 54.032 54.840 -0.150 0.000 0.812 57 L CB 0.714 42.762 42.059 -0.018 0.000 1.431 57 L HN 0.839 nan 8.230 nan 0.000 0.499 58 G N 0.353 108.756 108.800 -0.662 0.000 3.019 58 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.686 58 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.686 58 G C -0.383 174.218 174.900 -0.499 0.000 1.056 58 G CA -0.081 44.343 45.100 -1.127 0.000 0.774 58 G HN 1.071 nan 8.290 nan 0.000 0.583 59 H N 0.259 119.107 119.070 -0.371 0.000 2.885 59 H HA 0.403 4.958 4.556 -0.001 0.000 0.254 59 H C -0.079 175.115 175.328 -0.223 0.000 1.185 59 H CA 0.254 56.175 56.048 -0.212 0.000 1.029 59 H CB 0.717 30.583 29.762 0.173 0.000 1.743 59 H HN 0.602 nan 8.280 nan 0.000 0.632 60 E N 1.314 121.292 120.200 -0.372 0.000 2.244 60 E HA 0.726 5.075 4.350 -0.001 0.000 0.260 60 E C -1.143 175.340 176.600 -0.196 0.000 0.884 60 E CA -0.785 55.468 56.400 -0.246 0.000 0.777 60 E CB 2.423 31.989 29.700 -0.224 0.000 1.197 60 E HN 0.494 nan 8.360 nan 0.000 0.416 61 A N 1.689 124.411 122.820 -0.163 0.000 2.586 61 A HA 0.671 4.990 4.320 -0.001 0.000 0.291 61 A C -1.357 176.236 177.584 0.014 0.000 1.062 61 A CA -0.775 51.212 52.037 -0.083 0.000 0.666 61 A CB 1.246 20.143 19.000 -0.172 0.000 1.281 61 A HN 0.465 nan 8.150 nan 0.000 0.421 62 V N -1.406 118.554 119.914 0.077 0.000 2.876 62 V HA 1.069 5.188 4.120 -0.001 0.000 0.312 62 V C 0.107 176.288 176.094 0.146 0.000 1.085 62 V CA 0.271 62.633 62.300 0.103 0.000 0.945 62 V CB 1.216 33.082 31.823 0.072 0.000 1.017 62 V HN 2.475 nan 8.190 nan 0.000 0.428 63 G N 2.883 111.767 108.800 0.140 0.000 2.490 63 G HA2 0.630 4.589 3.960 -0.001 0.000 0.308 63 G HA3 0.630 4.589 3.960 -0.001 0.000 0.308 63 G C -1.511 173.436 174.900 0.079 0.000 1.286 63 G CA -0.174 45.000 45.100 0.122 0.000 0.825 63 G HN 1.284 nan 8.290 nan 0.000 0.479 64 E N -0.804 119.430 120.200 0.057 0.000 2.227 64 E HA 0.624 4.974 4.350 -0.001 0.000 0.268 64 E C -0.820 175.793 176.600 0.022 0.000 0.907 64 E CA -0.947 55.485 56.400 0.052 0.000 0.786 64 E CB 2.479 32.218 29.700 0.066 0.000 1.191 64 E HN 0.277 nan 8.360 nan 0.000 0.411 65 V N 3.677 123.608 119.914 0.028 0.000 2.485 65 V HA -0.048 4.071 4.120 -0.001 0.000 0.287 65 V C 0.988 177.099 176.094 0.027 0.000 1.022 65 V CA -0.055 62.248 62.300 0.006 0.000 1.067 65 V CB 0.796 32.644 31.823 0.041 0.000 0.967 65 V HN 0.741 nan 8.190 nan 0.000 0.479 66 V N 4.075 123.996 119.914 0.012 0.000 2.374 66 V HA 0.068 4.187 4.120 -0.001 0.000 0.241 66 V C 0.767 176.855 176.094 -0.010 0.000 1.034 66 V CA 1.335 63.650 62.300 0.026 0.000 1.037 66 V CB -0.223 31.626 31.823 0.043 0.000 0.682 66 V HN 1.073 nan 8.190 nan 0.000 0.463 67 E N 0.126 120.305 120.200 -0.036 0.000 2.390 67 E HA 0.615 4.964 4.350 -0.001 0.000 0.277 67 E C -1.425 175.160 176.600 -0.026 0.000 0.939 67 E CA -0.726 55.654 56.400 -0.033 0.000 0.769 67 E CB 2.635 32.300 29.700 -0.058 0.000 1.251 67 E HN 0.069 nan 8.360 nan 0.000 0.450 68 V N -1.471 118.438 119.914 -0.009 0.000 3.074 68 V HA 0.885 5.004 4.120 -0.001 0.000 0.314 68 V C 0.457 176.544 176.094 -0.011 0.000 1.117 68 V CA -0.276 62.025 62.300 0.000 0.000 1.014 68 V CB 1.366 33.213 31.823 0.039 0.000 1.057 68 V HN 0.873 nan 8.190 nan 0.000 0.438 69 G N 0.837 109.628 108.800 -0.015 0.000 2.599 69 G HA2 0.396 4.355 3.960 -0.001 0.000 0.264 69 G HA3 0.396 4.355 3.960 -0.001 0.000 0.264 69 G C 1.020 175.876 174.900 -0.073 0.000 1.200 69 G CA 0.139 45.208 45.100 -0.051 0.000 0.896 69 G HN 1.595 nan 8.290 nan 0.000 0.536 70 S N -0.552 115.082 115.700 -0.111 0.000 2.440 70 S HA -0.102 4.368 4.470 -0.001 0.000 0.238 70 S C 1.425 175.954 174.600 -0.119 0.000 1.010 70 S CA 1.496 59.633 58.200 -0.105 0.000 0.972 70 S CB -0.019 63.114 63.200 -0.111 0.000 0.774 70 S HN 0.578 nan 8.310 nan 0.000 0.501 71 E N 0.997 121.074 120.200 -0.204 0.000 2.400 71 E HA 0.209 4.559 4.350 -0.001 0.000 0.195 71 E C 0.101 176.709 176.600 0.014 0.000 1.012 71 E CA 0.001 56.305 56.400 -0.160 0.000 0.875 71 E CB -0.018 29.391 29.700 -0.485 0.000 0.859 71 E HN 0.375 nan 8.360 nan 0.000 0.498 72 V N 3.907 123.840 119.914 0.031 0.000 2.420 72 V HA -0.097 4.022 4.120 -0.001 0.000 0.274 72 V C 1.005 177.151 176.094 0.087 0.000 1.003 72 V CA 0.559 62.926 62.300 0.111 0.000 1.092 72 V CB -0.082 31.812 31.823 0.118 0.000 1.002 72 V HN 0.203 nan 8.190 nan 0.000 0.473 73 K N 1.842 122.293 120.400 0.085 0.000 2.358 73 K HA 0.255 4.574 4.320 -0.001 0.000 0.197 73 K C 0.485 177.076 176.600 -0.014 0.000 1.025 73 K CA 0.283 56.591 56.287 0.035 0.000 1.104 73 K CB 0.324 32.840 32.500 0.027 0.000 0.855 73 K HN 0.437 nan 8.250 nan 0.000 0.531 74 D N -0.450 119.929 120.400 -0.036 0.000 2.449 74 D HA 0.201 4.841 4.640 -0.001 0.000 0.210 74 D C -0.868 175.091 176.300 -0.569 0.000 1.094 74 D CA 0.199 54.027 54.000 -0.286 0.000 0.846 74 D CB 0.463 41.027 40.800 -0.394 0.000 1.003 74 D HN 0.089 nan 8.370 nan 0.000 0.504 75 F N 0.895 120.880 119.950 0.058 0.000 2.556 75 F HA 0.410 4.936 4.527 -0.001 0.000 0.314 75 F C 0.334 176.163 175.800 0.048 0.000 1.106 75 F CA -0.845 57.193 58.000 0.062 0.000 0.911 75 F CB 1.991 40.979 39.000 -0.020 0.000 1.190 75 F HN -0.561 nan 8.300 nan 0.000 0.448 76 K N 2.378 122.907 120.400 0.215 0.000 2.350 76 K HA 0.589 4.908 4.320 -0.001 0.000 0.241 76 K C -2.866 173.807 176.600 0.121 0.000 0.994 76 K CA -2.194 54.168 56.287 0.125 0.000 0.839 76 K CB 1.629 34.176 32.500 0.078 0.000 1.244 76 K HN 0.182 nan 8.250 nan 0.000 0.443 77 P HA 0.007 nan 4.420 nan 0.000 0.268 77 P C 0.445 177.787 177.300 0.070 0.000 1.205 77 P CA 0.825 63.962 63.100 0.062 0.000 0.771 77 P CB 0.640 32.363 31.700 0.038 0.000 0.858 78 G N 1.820 110.663 108.800 0.072 0.000 2.279 78 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.223 78 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.223 78 G C -0.099 174.857 174.900 0.093 0.000 1.015 78 G CA -0.345 44.799 45.100 0.072 0.000 0.621 78 G HN 0.514 nan 8.290 nan 0.000 0.506 79 D N 1.497 121.975 120.400 0.130 0.000 2.455 79 D HA 0.405 5.044 4.640 -0.001 0.000 0.241 79 D C 0.951 177.352 176.300 0.168 0.000 1.138 79 D CA 0.288 54.401 54.000 0.188 0.000 0.877 79 D CB 0.487 41.479 40.800 0.319 0.000 1.187 79 D HN 0.405 nan 8.370 nan 0.000 0.451 80 R N 0.962 121.565 120.500 0.170 0.000 2.254 80 R HA 0.477 4.816 4.340 -0.001 0.000 0.318 80 R C -0.191 176.200 176.300 0.152 0.000 1.031 80 R CA -0.695 55.485 56.100 0.134 0.000 0.905 80 R CB 1.100 31.468 30.300 0.113 0.000 1.050 80 R HN 0.295 nan 8.270 nan 0.000 0.456 81 V N -0.420 119.550 119.914 0.093 0.000 3.102 81 V HA 0.631 4.750 4.120 -0.001 0.000 0.312 81 V C -0.509 175.615 176.094 0.050 0.000 1.135 81 V CA -1.004 61.326 62.300 0.050 0.000 1.022 81 V CB 2.242 34.009 31.823 -0.094 0.000 1.056 81 V HN 0.341 nan 8.190 nan 0.000 0.436 82 V N 1.823 121.758 119.914 0.035 0.000 2.370 82 V HA 0.526 4.645 4.120 -0.001 0.000 0.283 82 V C -0.058 176.058 176.094 0.038 0.000 1.023 82 V CA -0.507 61.820 62.300 0.045 0.000 0.857 82 V CB 1.288 33.138 31.823 0.045 0.000 0.985 82 V HN 0.736 nan 8.190 nan 0.000 0.443 83 V N 7.850 127.807 119.914 0.072 0.000 2.350 83 V HA 0.352 4.471 4.120 -0.001 0.000 0.276 83 V C -1.917 174.244 176.094 0.111 0.000 1.028 83 V CA -1.693 60.676 62.300 0.116 0.000 0.860 83 V CB 1.582 33.533 31.823 0.213 0.000 0.990 83 V HN 0.740 nan 8.190 nan 0.000 0.453 84 P HA 0.171 nan 4.420 nan 0.000 0.275 84 P C 0.474 177.895 177.300 0.202 0.000 1.228 84 P CA -0.198 62.973 63.100 0.117 0.000 0.786 84 P CB 1.521 33.279 31.700 0.097 0.000 0.927 85 A N 3.869 126.793 122.820 0.173 0.000 2.015 85 A HA -0.016 4.303 4.320 -0.001 0.000 0.219 85 A C 1.184 178.929 177.584 0.268 0.000 1.163 85 A CA 1.079 53.288 52.037 0.287 0.000 0.646 85 A CB -0.508 18.629 19.000 0.229 0.000 0.806 85 A HN 0.469 nan 8.150 nan 0.000 0.448 86 I N 1.852 122.505 120.570 0.138 0.000 2.306 86 I HA 0.214 4.383 4.170 -0.001 0.000 0.288 86 I C -0.148 175.998 176.117 0.049 0.000 1.036 86 I CA 0.210 61.561 61.300 0.085 0.000 1.221 86 I CB 0.382 38.413 38.000 0.052 0.000 1.385 86 I HN 0.187 nan 8.210 nan 0.000 0.472 87 T N 4.975 119.514 114.554 -0.025 0.000 3.250 87 T HA 0.428 4.777 4.350 -0.001 0.000 0.391 87 T C -2.413 172.213 174.700 -0.123 0.000 1.502 87 T CA -1.760 60.311 62.100 -0.049 0.000 1.320 87 T CB 1.079 69.878 68.868 -0.116 0.000 1.102 87 T HN 0.287 nan 8.240 nan 0.000 0.610 88 P HA 0.313 nan 4.420 nan 0.000 0.274 88 P C -0.878 176.166 177.300 -0.425 0.000 1.246 88 P CA -0.319 62.550 63.100 -0.386 0.000 0.795 88 P CB 0.914 32.238 31.700 -0.627 0.000 1.006 89 D N 0.980 121.182 120.400 -0.329 0.000 2.380 89 D HA 0.063 4.702 4.640 -0.001 0.000 0.230 89 D C 0.472 176.622 176.300 -0.250 0.000 1.154 89 D CA 0.041 53.934 54.000 -0.179 0.000 0.859 89 D CB 0.219 40.960 40.800 -0.098 0.000 1.045 89 D HN 0.414 nan 8.370 nan 0.000 0.495 90 W N 1.614 122.885 121.300 -0.047 0.000 2.848 90 W HA -0.017 4.642 4.660 -0.001 0.000 0.241 90 W C 0.994 177.491 176.519 -0.036 0.000 1.289 90 W CA -0.251 57.070 57.345 -0.041 0.000 1.396 90 W CB 0.077 29.499 29.460 -0.062 0.000 1.138 90 W HN -0.020 nan 8.180 nan 0.000 0.677 91 R N 1.047 121.594 120.500 0.079 0.000 2.860 91 R HA 0.223 4.563 4.340 -0.001 0.000 0.282 91 R C -0.090 176.220 176.300 0.016 0.000 1.408 91 R CA 0.073 56.202 56.100 0.048 0.000 1.636 91 R CB 0.196 30.506 30.300 0.016 0.000 1.187 91 R HN -0.083 nan 8.270 nan 0.000 0.611 92 T N -3.660 110.903 114.554 0.016 0.000 2.841 92 T HA 0.171 4.520 4.350 -0.001 0.000 0.296 92 T C 1.286 176.001 174.700 0.024 0.000 1.166 92 T CA -0.648 61.455 62.100 0.005 0.000 1.007 92 T CB 1.690 70.546 68.868 -0.020 0.000 1.253 92 T HN 0.124 nan 8.240 nan 0.000 0.511 93 S N 0.360 116.074 115.700 0.023 0.000 2.383 93 S HA -0.121 4.348 4.470 -0.001 0.000 0.227 93 S C 1.581 176.211 174.600 0.050 0.000 1.026 93 S CA 1.164 59.384 58.200 0.034 0.000 0.981 93 S CB -0.779 62.437 63.200 0.026 0.000 0.818 93 S HN 0.770 nan 8.310 nan 0.000 0.472 94 E N 1.405 121.634 120.200 0.048 0.000 2.130 94 E HA -0.068 4.281 4.350 -0.001 0.000 0.196 94 E C 2.074 178.733 176.600 0.098 0.000 0.998 94 E CA 1.127 57.577 56.400 0.083 0.000 0.806 94 E CB -0.715 29.030 29.700 0.076 0.000 0.738 94 E HN 0.410 nan 8.360 nan 0.000 0.459 95 V N 0.859 120.810 119.914 0.061 0.000 2.407 95 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 95 V C 2.126 178.286 176.094 0.110 0.000 1.055 95 V CA 1.811 64.162 62.300 0.084 0.000 1.049 95 V CB -0.446 31.431 31.823 0.089 0.000 0.662 95 V HN 0.318 nan 8.190 nan 0.000 0.455 96 Q N -0.591 119.262 119.800 0.090 0.000 2.167 96 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 96 Q C 2.450 178.499 176.000 0.082 0.000 0.970 96 Q CA 1.036 56.887 55.803 0.080 0.000 0.855 96 Q CB -0.147 28.629 28.738 0.063 0.000 0.911 96 Q HN 0.575 nan 8.270 nan 0.000 0.438 97 R N -0.816 119.744 120.500 0.100 0.000 2.148 97 R HA -0.046 4.294 4.340 -0.001 0.000 0.223 97 R C 1.169 177.542 176.300 0.121 0.000 1.088 97 R CA 1.008 57.187 56.100 0.131 0.000 0.985 97 R CB 0.245 30.654 30.300 0.180 0.000 0.880 97 R HN 0.424 nan 8.270 nan 0.000 0.451 98 G N -0.878 107.968 108.800 0.077 0.000 2.183 98 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.168 98 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.168 98 G C -0.405 174.316 174.900 -0.298 0.000 1.008 98 G CA -0.611 44.438 45.100 -0.085 0.000 0.677 98 G HN 0.279 nan 8.290 nan 0.000 0.498 99 Y N 2.373 122.685 120.300 0.019 0.000 2.915 99 Y HA 0.335 4.885 4.550 -0.001 0.000 0.350 99 Y C 1.791 177.623 175.900 -0.113 0.000 1.061 99 Y CA -0.374 57.705 58.100 -0.035 0.000 1.179 99 Y CB -0.134 38.377 38.460 0.084 0.000 1.180 99 Y HN 0.484 nan 8.280 nan 0.000 0.605 100 H N -0.895 118.135 119.070 -0.066 0.000 2.518 100 H HA -0.130 4.425 4.556 -0.001 0.000 0.289 100 H C 0.564 175.715 175.328 -0.295 0.000 1.051 100 H CA 1.305 57.175 56.048 -0.297 0.000 1.280 100 H CB 0.312 29.712 29.762 -0.603 0.000 1.380 100 H HN 0.479 nan 8.280 nan 0.000 0.566 101 Q N 0.780 120.304 119.800 -0.461 0.000 2.291 101 Q HA -0.059 4.281 4.340 -0.001 0.000 0.205 101 Q C 0.538 176.186 176.000 -0.587 0.000 0.970 101 Q CA 1.257 56.776 55.803 -0.474 0.000 0.876 101 Q CB 0.056 28.418 28.738 -0.626 0.000 0.935 101 Q HN 0.784 nan 8.270 nan 0.000 0.455 102 H N -1.698 117.346 119.070 -0.045 0.000 2.467 102 H HA 0.311 4.867 4.556 -0.001 0.000 0.275 102 H C -0.553 174.746 175.328 -0.049 0.000 1.131 102 H CA -0.326 55.698 56.048 -0.039 0.000 0.989 102 H CB 0.680 30.417 29.762 -0.041 0.000 1.696 102 H HN -0.077 nan 8.280 nan 0.000 0.574 103 S N 0.940 116.612 115.700 -0.046 0.000 2.465 103 S HA 0.316 4.785 4.470 -0.001 0.000 0.307 103 S C 1.407 175.968 174.600 -0.065 0.000 1.187 103 S CA 0.839 58.993 58.200 -0.076 0.000 1.141 103 S CB -0.583 62.498 63.200 -0.197 0.000 1.108 103 S HN 0.897 nan 8.310 nan 0.000 0.525 104 G N 2.818 111.600 108.800 -0.030 0.000 2.195 104 G HA2 0.092 4.051 3.960 -0.001 0.000 0.224 104 G HA3 0.092 4.051 3.960 -0.001 0.000 0.224 104 G C 0.641 175.530 174.900 -0.018 0.000 0.990 104 G CA -0.226 44.855 45.100 -0.032 0.000 0.639 104 G HN 1.726 nan 8.290 nan 0.000 0.514 105 G N -1.183 107.621 108.800 0.007 0.000 2.356 105 G HA2 0.499 4.459 3.960 -0.001 0.000 0.300 105 G HA3 0.499 4.459 3.960 -0.001 0.000 0.300 105 G C -0.375 174.568 174.900 0.072 0.000 1.331 105 G CA 0.042 45.152 45.100 0.016 0.000 0.905 105 G HN 1.190 nan 8.290 nan 0.000 0.587 106 M N 1.514 121.151 119.600 0.062 0.000 2.364 106 M HA 0.442 4.922 4.480 -0.001 0.000 0.342 106 M C 1.007 177.413 176.300 0.176 0.000 1.601 106 M CA 0.376 55.761 55.300 0.141 0.000 1.156 106 M CB -0.653 31.965 32.600 0.030 0.000 1.912 106 M HN 0.978 nan 8.290 nan 0.000 0.460 107 L N 3.325 124.727 121.223 0.298 0.000 4.759 107 L HA -0.298 4.041 4.340 -0.001 0.000 0.419 107 L C 1.268 178.152 176.870 0.023 0.000 1.093 107 L CA 0.381 55.279 54.840 0.096 0.000 1.037 107 L CB -2.363 39.777 42.059 0.134 0.000 2.095 107 L HN 0.883 nan 8.230 nan 0.000 0.739 108 A N 0.299 123.114 122.820 -0.009 0.000 2.070 108 A HA 0.100 4.419 4.320 -0.001 0.000 0.220 108 A C 2.142 179.674 177.584 -0.086 0.000 1.159 108 A CA 1.865 53.867 52.037 -0.058 0.000 0.656 108 A CB -0.485 18.485 19.000 -0.051 0.000 0.800 108 A HN 0.621 nan 8.150 nan 0.000 0.453 109 G N -1.928 106.815 108.800 -0.095 0.000 2.509 109 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.218 109 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.218 109 G C 0.417 175.315 174.900 -0.003 0.000 1.124 109 G CA 0.517 45.560 45.100 -0.095 0.000 0.776 109 G HN 0.575 nan 8.290 nan 0.000 0.547 110 W N 2.204 123.391 121.300 -0.189 0.000 2.367 110 W HA 0.572 5.231 4.660 -0.001 0.000 0.329 110 W C 0.772 177.179 176.519 -0.187 0.000 1.066 110 W CA -1.881 55.352 57.345 -0.187 0.000 1.435 110 W CB 0.530 29.866 29.460 -0.208 0.000 1.296 110 W HN -0.054 nan 8.180 nan 0.000 0.401 111 K N 3.870 124.135 120.400 -0.225 0.000 2.172 111 K HA 0.071 4.391 4.320 -0.001 0.000 0.203 111 K C 0.366 176.739 176.600 -0.378 0.000 1.040 111 K CA 0.147 56.205 56.287 -0.382 0.000 0.974 111 K CB -0.288 31.992 32.500 -0.367 0.000 0.857 111 K HN -0.011 nan 8.250 nan 0.000 0.464 112 F N 3.222 123.106 119.950 -0.111 0.000 2.635 112 F HA -0.156 4.370 4.527 -0.001 0.000 0.379 112 F C 1.153 176.860 175.800 -0.156 0.000 1.094 112 F CA 0.685 58.645 58.000 -0.067 0.000 1.300 112 F CB -0.302 38.731 39.000 0.054 0.000 1.035 112 F HN 0.315 nan 8.300 nan 0.000 0.581 113 S N 0.222 115.962 115.700 0.067 0.000 3.581 113 S HA -0.347 4.122 4.470 -0.001 0.000 0.354 113 S C 0.417 174.845 174.600 -0.286 0.000 1.059 113 S CA 1.205 59.382 58.200 -0.038 0.000 1.060 113 S CB -1.812 61.458 63.200 0.117 0.000 0.908 113 S HN 0.916 nan 8.310 nan 0.000 0.475 114 N N 0.362 118.774 118.700 -0.480 0.000 3.137 114 N HA 0.163 4.902 4.740 -0.001 0.000 0.265 114 N C 0.818 176.076 175.510 -0.420 0.000 0.926 114 N CA 1.277 53.903 53.050 -0.707 0.000 1.169 114 N CB 0.069 37.696 38.487 -1.434 0.000 1.394 114 N HN 0.967 nan 8.380 nan 0.000 1.009 115 V N -1.798 117.891 119.914 -0.376 0.000 3.166 115 V HA 0.580 4.699 4.120 -0.001 0.000 0.332 115 V C 0.023 176.016 176.094 -0.168 0.000 1.434 115 V CA -0.264 61.894 62.300 -0.237 0.000 1.121 115 V CB -0.141 31.548 31.823 -0.224 0.000 1.062 115 V HN 0.295 nan 8.190 nan 0.000 0.489 116 K N 0.097 120.409 120.400 -0.147 0.000 2.568 116 K HA 0.393 4.712 4.320 -0.001 0.000 0.273 116 K C -1.588 175.037 176.600 0.041 0.000 0.951 116 K CA -0.648 55.609 56.287 -0.049 0.000 0.854 116 K CB 2.255 34.708 32.500 -0.077 0.000 1.424 116 K HN 0.134 nan 8.250 nan 0.000 0.427 117 D N 1.528 121.995 120.400 0.110 0.000 2.458 117 D HA 0.111 4.751 4.640 -0.001 0.000 0.243 117 D C 0.526 176.962 176.300 0.228 0.000 1.146 117 D CA 0.531 54.615 54.000 0.139 0.000 0.877 117 D CB 1.188 42.082 40.800 0.157 0.000 1.176 117 D HN 0.670 nan 8.370 nan 0.000 0.461 118 G N 0.340 109.183 108.800 0.073 0.000 2.486 118 G HA2 0.209 4.169 3.960 -0.001 0.000 0.272 118 G HA3 0.209 4.169 3.960 -0.001 0.000 0.272 118 G C 1.201 175.899 174.900 -0.336 0.000 1.426 118 G CA 0.055 45.082 45.100 -0.122 0.000 1.058 118 G HN 0.383 nan 8.290 nan 0.000 0.531 119 V N -3.517 115.990 119.914 -0.679 0.000 3.506 119 V HA 0.300 4.420 4.120 -0.001 0.000 0.263 119 V C 0.925 176.975 176.094 -0.074 0.000 1.203 119 V CA 0.211 62.093 62.300 -0.696 0.000 1.133 119 V CB -0.643 30.558 31.823 -1.036 0.000 0.802 119 V HN 0.294 nan 8.190 nan 0.000 0.459 120 F N 3.297 123.190 119.950 -0.095 0.000 2.625 120 F HA 0.721 5.248 4.527 -0.001 0.000 0.373 120 F C 1.086 176.946 175.800 0.101 0.000 1.158 120 F CA -0.441 57.520 58.000 -0.065 0.000 1.354 120 F CB -0.786 38.157 39.000 -0.094 0.000 1.692 120 F HN 0.338 nan 8.300 nan 0.000 0.634 121 G N -0.507 108.562 108.800 0.448 0.000 2.692 121 G HA2 0.291 4.250 3.960 -0.001 0.000 0.291 121 G HA3 0.291 4.250 3.960 -0.001 0.000 0.291 121 G C 0.382 175.636 174.900 0.589 0.000 1.423 121 G CA -0.627 44.833 45.100 0.599 0.000 0.843 121 G HN 0.167 nan 8.290 nan 0.000 0.486 122 E N -0.945 119.464 120.200 0.347 0.000 2.209 122 E HA -0.050 4.299 4.350 -0.001 0.000 0.196 122 E C -0.349 175.928 176.600 -0.537 0.000 0.993 122 E CA 1.291 57.568 56.400 -0.206 0.000 0.819 122 E CB -0.032 29.416 29.700 -0.419 0.000 0.745 122 E HN 0.341 nan 8.360 nan 0.000 0.477 123 F N -1.252 118.834 119.950 0.227 0.000 2.668 123 F HA 0.404 4.930 4.527 -0.001 0.000 0.309 123 F C -0.725 175.228 175.800 0.255 0.000 1.117 123 F CA -1.443 56.632 58.000 0.124 0.000 0.951 123 F CB 1.521 40.548 39.000 0.044 0.000 1.323 123 F HN -0.195 nan 8.300 nan 0.000 0.451 124 F N -1.035 119.116 119.950 0.334 0.000 2.645 124 F HA 0.651 5.177 4.527 -0.001 0.000 0.310 124 F C -1.380 174.604 175.800 0.306 0.000 1.102 124 F CA -1.207 56.958 58.000 0.276 0.000 0.952 124 F CB 1.308 40.396 39.000 0.147 0.000 1.326 124 F HN 0.553 nan 8.300 nan 0.000 0.456 125 H N 0.829 120.178 119.070 0.465 0.000 2.489 125 H HA 0.758 5.313 4.556 -0.001 0.000 0.322 125 H C -1.605 173.965 175.328 0.405 0.000 1.091 125 H CA -0.598 55.632 56.048 0.303 0.000 1.291 125 H CB 1.606 31.487 29.762 0.198 0.000 1.436 125 H HN 0.673 nan 8.280 nan 0.000 0.480 126 V N 6.937 126.716 119.914 -0.225 0.000 2.409 126 V HA 0.178 4.297 4.120 -0.001 0.000 0.291 126 V C -0.330 175.579 176.094 -0.309 0.000 1.020 126 V CA -1.087 61.174 62.300 -0.066 0.000 0.848 126 V CB 1.248 33.107 31.823 0.060 0.000 0.990 126 V HN 0.954 nan 8.190 nan 0.000 0.430 127 N N 3.100 121.738 118.700 -0.104 0.000 2.518 127 N HA 0.143 4.883 4.740 -0.001 0.000 0.283 127 N C -0.172 175.369 175.510 0.052 0.000 1.119 127 N CA -0.328 52.731 53.050 0.016 0.000 0.983 127 N CB 1.299 39.848 38.487 0.103 0.000 1.139 127 N HN 0.640 nan 8.380 nan 0.000 0.465 128 D N -0.069 120.395 120.400 0.106 0.000 2.927 128 D HA -0.171 4.468 4.640 -0.001 0.000 0.236 128 D C 1.115 177.461 176.300 0.075 0.000 1.163 128 D CA 0.712 54.788 54.000 0.126 0.000 0.801 128 D CB -0.752 40.154 40.800 0.176 0.000 0.975 128 D HN 0.740 nan 8.370 nan 0.000 0.413 129 A N 1.652 124.502 122.820 0.050 0.000 1.873 129 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 129 A C 1.827 179.424 177.584 0.022 0.000 1.193 129 A CA 1.992 54.006 52.037 -0.038 0.000 0.629 129 A CB -0.115 18.872 19.000 -0.022 0.000 0.826 129 A HN 0.450 nan 8.150 nan 0.000 0.447 130 D N -0.959 119.551 120.400 0.183 0.000 2.309 130 D HA -0.091 4.548 4.640 -0.001 0.000 0.212 130 D C 1.622 177.968 176.300 0.076 0.000 0.968 130 D CA 0.921 55.073 54.000 0.253 0.000 0.882 130 D CB -0.102 40.794 40.800 0.160 0.000 0.918 130 D HN 0.363 nan 8.370 nan 0.000 0.503 131 M N -0.479 119.099 119.600 -0.037 0.000 2.491 131 M HA 0.068 4.547 4.480 -0.001 0.000 0.259 131 M C 0.537 176.754 176.300 -0.138 0.000 1.163 131 M CA 0.428 55.577 55.300 -0.251 0.000 1.109 131 M CB 0.282 32.612 32.600 -0.450 0.000 1.353 131 M HN -0.137 nan 8.290 nan 0.000 0.500 132 N N 0.370 119.069 118.700 -0.001 0.000 2.235 132 N HA 0.373 5.112 4.740 -0.001 0.000 0.231 132 N C -0.496 174.984 175.510 -0.050 0.000 1.177 132 N CA 0.155 53.234 53.050 0.048 0.000 0.874 132 N CB 1.786 40.347 38.487 0.124 0.000 1.097 132 N HN 0.239 nan 8.380 nan 0.000 0.518 133 L N 0.185 121.309 121.223 -0.166 0.000 2.371 133 L HA 0.829 5.168 4.340 -0.001 0.000 0.262 133 L C -0.806 175.968 176.870 -0.160 0.000 1.006 133 L CA -0.982 53.645 54.840 -0.355 0.000 0.818 133 L CB 2.299 43.752 42.059 -1.009 0.000 1.354 133 L HN -0.116 nan 8.230 nan 0.000 0.415 134 A N 0.270 123.032 122.820 -0.097 0.000 2.422 134 A HA 0.616 4.935 4.320 -0.001 0.000 0.302 134 A C -1.358 176.284 177.584 0.096 0.000 1.041 134 A CA -0.554 51.529 52.037 0.077 0.000 0.708 134 A CB 0.745 19.786 19.000 0.068 0.000 1.257 134 A HN 0.803 nan 8.150 nan 0.000 0.414 135 H N 0.661 119.901 119.070 0.283 0.000 2.886 135 H HA 0.300 4.856 4.556 -0.001 0.000 0.329 135 H C -0.154 175.236 175.328 0.103 0.000 1.044 135 H CA 0.386 56.557 56.048 0.205 0.000 1.456 135 H CB 0.797 30.633 29.762 0.123 0.000 1.464 135 H HN 0.510 nan 8.280 nan 0.000 0.573 136 L N 6.758 128.106 121.223 0.208 0.000 2.260 136 L HA 0.357 4.697 4.340 -0.001 0.000 0.289 136 L C -2.392 174.550 176.870 0.119 0.000 1.057 136 L CA -2.088 52.833 54.840 0.134 0.000 0.811 136 L CB 0.518 42.643 42.059 0.110 0.000 1.184 136 L HN 0.469 nan 8.230 nan 0.000 0.429 137 P HA 0.127 nan 4.420 nan 0.000 0.268 137 P C -0.083 177.287 177.300 0.117 0.000 1.204 137 P CA -0.005 63.152 63.100 0.094 0.000 0.768 137 P CB 0.475 32.240 31.700 0.109 0.000 0.842 138 K N 1.683 122.142 120.400 0.098 0.000 2.519 138 K HA -0.166 4.154 4.320 -0.001 0.000 0.196 138 K C 0.978 177.626 176.600 0.079 0.000 1.041 138 K CA 1.192 57.528 56.287 0.081 0.000 0.954 138 K CB -0.037 32.501 32.500 0.063 0.000 0.774 138 K HN 0.482 nan 8.250 nan 0.000 0.480 139 E N 0.514 120.780 120.200 0.109 0.000 2.358 139 E HA 0.024 4.373 4.350 -0.001 0.000 0.195 139 E C 0.074 176.699 176.600 0.042 0.000 1.010 139 E CA 0.424 56.863 56.400 0.064 0.000 0.856 139 E CB 0.189 29.919 29.700 0.049 0.000 0.795 139 E HN 0.235 nan 8.360 nan 0.000 0.504 140 I N 2.448 123.067 120.570 0.081 0.000 2.325 140 I HA 0.187 4.356 4.170 -0.001 0.000 0.291 140 I C -2.147 174.000 176.117 0.050 0.000 1.019 140 I CA -2.322 59.017 61.300 0.065 0.000 1.302 140 I CB 0.840 38.898 38.000 0.096 0.000 1.401 140 I HN -0.218 nan 8.210 nan 0.000 0.485 141 P HA 0.099 nan 4.420 nan 0.000 0.268 141 P C 0.850 178.169 177.300 0.031 0.000 1.205 141 P CA -0.186 62.930 63.100 0.027 0.000 0.771 141 P CB 0.725 32.435 31.700 0.016 0.000 0.858 142 L N 2.235 123.477 121.223 0.031 0.000 1.990 142 L HA -0.252 4.087 4.340 -0.001 0.000 0.213 142 L C 2.407 179.292 176.870 0.026 0.000 1.072 142 L CA 1.716 56.576 54.840 0.034 0.000 0.755 142 L CB -0.905 41.176 42.059 0.036 0.000 0.889 142 L HN 0.539 nan 8.230 nan 0.000 0.432 143 E N 0.899 121.108 120.200 0.015 0.000 2.160 143 E HA -0.252 4.098 4.350 -0.001 0.000 0.195 143 E C 2.061 178.667 176.600 0.010 0.000 0.991 143 E CA 1.622 58.026 56.400 0.006 0.000 0.810 143 E CB -0.358 29.337 29.700 -0.008 0.000 0.742 143 E HN 0.516 nan 8.360 nan 0.000 0.466 144 A N 1.857 124.687 122.820 0.018 0.000 1.898 144 A HA 0.238 4.557 4.320 -0.001 0.000 0.214 144 A C 2.517 180.114 177.584 0.022 0.000 1.183 144 A CA 1.688 53.740 52.037 0.026 0.000 0.622 144 A CB -0.601 18.421 19.000 0.036 0.000 0.824 144 A HN 0.374 nan 8.150 nan 0.000 0.444 145 A N -0.711 122.126 122.820 0.028 0.000 1.972 145 A HA -0.004 4.315 4.320 -0.001 0.000 0.219 145 A C 2.123 179.715 177.584 0.013 0.000 1.169 145 A CA 1.558 53.612 52.037 0.029 0.000 0.635 145 A CB -0.870 18.157 19.000 0.044 0.000 0.810 145 A HN 0.727 nan 8.150 nan 0.000 0.446 146 V N -0.250 119.670 119.914 0.010 0.000 3.305 146 V HA -0.099 4.021 4.120 -0.001 0.000 0.269 146 V C 1.769 177.847 176.094 -0.027 0.000 1.157 146 V CA 1.374 63.672 62.300 -0.003 0.000 1.157 146 V CB -0.549 31.278 31.823 0.005 0.000 0.772 146 V HN 0.515 nan 8.190 nan 0.000 0.498 147 M N -1.042 118.540 119.600 -0.030 0.000 2.541 147 M HA 0.187 4.666 4.480 -0.001 0.000 0.252 147 M C 1.819 178.065 176.300 -0.089 0.000 1.125 147 M CA 1.102 56.368 55.300 -0.056 0.000 1.091 147 M CB -0.348 32.226 32.600 -0.044 0.000 1.420 147 M HN 0.325 nan 8.290 nan 0.000 0.486 148 I N 0.481 121.009 120.570 -0.069 0.000 2.353 148 I HA -0.148 4.021 4.170 -0.001 0.000 0.248 148 I C -0.542 175.531 176.117 -0.073 0.000 1.119 148 I CA 1.023 62.273 61.300 -0.083 0.000 1.417 148 I CB -1.825 36.153 38.000 -0.037 0.000 1.078 148 I HN 0.129 nan 8.210 nan 0.000 0.421 149 P HA -0.181 nan 4.420 nan 0.000 0.216 149 P C 0.806 178.084 177.300 -0.037 0.000 1.153 149 P CA 1.762 64.846 63.100 -0.026 0.000 0.858 149 P CB 0.172 31.854 31.700 -0.031 0.000 0.789 150 D N -3.844 116.512 120.400 -0.074 0.000 3.195 150 D HA 0.049 4.688 4.640 -0.001 0.000 0.245 150 D C 1.811 178.047 176.300 -0.107 0.000 1.462 150 D CA 0.126 54.077 54.000 -0.081 0.000 1.259 150 D CB -0.575 40.169 40.800 -0.093 0.000 1.199 150 D HN -0.337 nan 8.370 nan 0.000 0.345 151 M N 0.526 120.056 119.600 -0.118 0.000 2.151 151 M HA -0.212 4.267 4.480 -0.001 0.000 0.256 151 M C 2.411 178.602 176.300 -0.182 0.000 1.072 151 M CA 1.689 56.914 55.300 -0.124 0.000 1.090 151 M CB -1.306 31.227 32.600 -0.112 0.000 1.294 151 M HN 0.304 nan 8.290 nan 0.000 0.415 152 M N -0.734 118.704 119.600 -0.270 0.000 2.086 152 M HA -0.199 4.281 4.480 -0.001 0.000 0.261 152 M C 2.326 178.305 176.300 -0.535 0.000 1.067 152 M CA 2.184 57.156 55.300 -0.548 0.000 1.116 152 M CB -0.288 31.966 32.600 -0.577 0.000 1.348 152 M HN 0.398 nan 8.290 nan 0.000 0.407 153 T N -0.486 113.906 114.554 -0.270 0.000 2.833 153 T HA -0.127 4.222 4.350 -0.001 0.000 0.269 153 T C 1.431 176.126 174.700 -0.008 0.000 1.054 153 T CA 2.097 64.131 62.100 -0.110 0.000 1.135 153 T CB -0.242 68.590 68.868 -0.059 0.000 0.869 153 T HN 0.531 nan 8.240 nan 0.000 0.466 154 T N 0.268 114.802 114.554 -0.033 0.000 2.770 154 T HA 0.099 4.448 4.350 -0.001 0.000 0.263 154 T C 2.066 176.826 174.700 0.100 0.000 1.039 154 T CA 1.124 63.244 62.100 0.033 0.000 1.142 154 T CB -0.968 67.886 68.868 -0.022 0.000 0.868 154 T HN 0.489 nan 8.240 nan 0.000 0.435 155 G N 1.231 110.065 108.800 0.057 0.000 2.446 155 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.217 155 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.217 155 G C 1.243 176.329 174.900 0.311 0.000 1.168 155 G CA 0.507 45.688 45.100 0.136 0.000 0.771 155 G HN 0.364 nan 8.290 nan 0.000 0.551 156 F N 0.522 120.491 119.950 0.031 0.000 2.216 156 F HA 0.007 4.533 4.527 -0.001 0.000 0.300 156 F C 2.269 178.124 175.800 0.092 0.000 1.085 156 F CA 0.702 58.730 58.000 0.047 0.000 1.326 156 F CB -1.144 37.886 39.000 0.050 0.000 1.027 156 F HN 0.334 nan 8.300 nan 0.000 0.497 157 H N -0.338 118.853 119.070 0.201 0.000 2.423 157 H HA -0.077 4.478 4.556 -0.001 0.000 0.297 157 H C 2.365 177.746 175.328 0.087 0.000 1.075 157 H CA 0.982 57.100 56.048 0.117 0.000 1.342 157 H CB -0.143 29.667 29.762 0.080 0.000 1.395 157 H HN 0.307 nan 8.280 nan 0.000 0.530 158 G N 0.174 109.008 108.800 0.058 0.000 2.418 158 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 158 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 158 G C 1.880 176.762 174.900 -0.031 0.000 1.158 158 G CA 0.763 45.853 45.100 -0.017 0.000 0.771 158 G HN 0.497 nan 8.290 nan 0.000 0.545 159 A N 0.789 123.612 122.820 0.006 0.000 1.969 159 A HA 0.038 4.357 4.320 -0.001 0.000 0.218 159 A C 2.154 179.717 177.584 -0.035 0.000 1.169 159 A CA 1.820 53.844 52.037 -0.021 0.000 0.635 159 A CB -0.292 18.679 19.000 -0.049 0.000 0.810 159 A HN 0.467 nan 8.150 nan 0.000 0.445 160 E N -0.087 120.094 120.200 -0.031 0.000 2.072 160 E HA -0.093 4.257 4.350 -0.001 0.000 0.191 160 E C 1.815 178.375 176.600 -0.068 0.000 0.985 160 E CA 1.028 57.412 56.400 -0.027 0.000 0.801 160 E CB -0.262 29.462 29.700 0.040 0.000 0.750 160 E HN 0.612 nan 8.360 nan 0.000 0.452 161 L N 0.498 121.628 121.223 -0.155 0.000 2.201 161 L HA -0.060 4.280 4.340 -0.001 0.000 0.212 161 L C 2.365 179.206 176.870 -0.049 0.000 1.105 161 L CA 0.539 55.300 54.840 -0.131 0.000 0.775 161 L CB -0.289 41.645 42.059 -0.210 0.000 0.913 161 L HN 0.122 nan 8.230 nan 0.000 0.440 162 A N -1.377 121.420 122.820 -0.039 0.000 2.209 162 A HA -0.136 4.184 4.320 -0.001 0.000 0.212 162 A C 0.539 178.123 177.584 -0.000 0.000 1.158 162 A CA 0.446 52.477 52.037 -0.010 0.000 0.742 162 A CB -0.268 18.728 19.000 -0.007 0.000 0.790 162 A HN 0.482 nan 8.150 nan 0.000 0.472 163 D N -0.642 119.755 120.400 -0.004 0.000 2.697 163 D HA -0.154 4.486 4.640 -0.001 0.000 0.238 163 D C -0.306 175.995 176.300 0.001 0.000 1.152 163 D CA 0.841 54.843 54.000 0.003 0.000 0.666 163 D CB -1.401 39.407 40.800 0.014 0.000 1.037 163 D HN 0.585 nan 8.370 nan 0.000 0.423 164 I N 0.796 121.362 120.570 -0.007 0.000 2.556 164 I HA -0.008 4.161 4.170 -0.001 0.000 0.284 164 I C 1.306 177.417 176.117 -0.009 0.000 1.114 164 I CA 0.484 61.779 61.300 -0.009 0.000 1.418 164 I CB 0.568 38.557 38.000 -0.018 0.000 1.394 164 I HN -0.086 nan 8.210 nan 0.000 0.552 165 E N 5.734 125.930 120.200 -0.006 0.000 2.222 165 E HA 0.444 4.794 4.350 -0.001 0.000 0.267 165 E C -0.815 175.780 176.600 -0.009 0.000 0.963 165 E CA -1.027 55.370 56.400 -0.006 0.000 0.837 165 E CB 1.874 31.571 29.700 -0.004 0.000 1.183 165 E HN 0.429 nan 8.360 nan 0.000 0.403 166 L N 1.754 122.971 121.223 -0.009 0.000 2.628 166 L HA -0.011 4.329 4.340 -0.001 0.000 0.274 166 L C 1.314 178.179 176.870 -0.008 0.000 1.209 166 L CA 0.976 55.809 54.840 -0.010 0.000 0.930 166 L CB -0.359 41.694 42.059 -0.010 0.000 1.183 166 L HN 1.055 nan 8.230 nan 0.000 0.492 167 G N 2.100 110.895 108.800 -0.008 0.000 2.217 167 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.246 167 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.246 167 G C 0.480 175.378 174.900 -0.003 0.000 0.990 167 G CA -0.038 45.059 45.100 -0.006 0.000 0.627 167 G HN 0.965 nan 8.290 nan 0.000 0.522 168 A N 0.669 123.487 122.820 -0.003 0.000 2.466 168 A HA 0.585 4.904 4.320 -0.001 0.000 0.238 168 A C 0.994 178.579 177.584 0.002 0.000 1.074 168 A CA 1.436 53.473 52.037 0.000 0.000 0.774 168 A CB 0.089 19.089 19.000 0.000 0.000 1.015 168 A HN 1.805 nan 8.150 nan 0.000 0.498 169 T N -0.120 114.438 114.554 0.006 0.000 2.744 169 T HA 0.569 4.918 4.350 -0.001 0.000 0.291 169 T C -0.319 174.388 174.700 0.013 0.000 0.957 169 T CA -0.660 61.446 62.100 0.010 0.000 1.002 169 T CB 0.664 69.539 68.868 0.012 0.000 0.919 169 T HN 0.535 nan 8.240 nan 0.000 0.468 170 V N 2.204 122.126 119.914 0.014 0.000 2.628 170 V HA 0.827 4.947 4.120 -0.001 0.000 0.306 170 V C 0.217 176.325 176.094 0.023 0.000 1.045 170 V CA -1.172 61.138 62.300 0.016 0.000 0.905 170 V CB 1.653 33.483 31.823 0.011 0.000 0.997 170 V HN 1.248 nan 8.190 nan 0.000 0.436 171 A N 3.564 126.400 122.820 0.027 0.000 2.318 171 A HA 0.826 5.145 4.320 -0.001 0.000 0.317 171 A C -0.890 176.714 177.584 0.033 0.000 1.159 171 A CA -0.531 51.525 52.037 0.032 0.000 0.799 171 A CB 1.475 20.495 19.000 0.033 0.000 1.194 171 A HN 0.678 nan 8.150 nan 0.000 0.479 172 V N 4.163 124.099 119.914 0.037 0.000 2.334 172 V HA 0.281 4.400 4.120 -0.001 0.000 0.281 172 V C -0.283 175.833 176.094 0.038 0.000 1.016 172 V CA -0.201 62.122 62.300 0.038 0.000 0.832 172 V CB 1.054 32.903 31.823 0.044 0.000 0.999 172 V HN 0.742 nan 8.190 nan 0.000 0.439 173 L N 5.202 126.442 121.223 0.028 0.000 2.268 173 L HA 0.751 5.091 4.340 -0.001 0.000 0.289 173 L C 0.792 177.664 176.870 0.004 0.000 1.064 173 L CA -0.097 54.752 54.840 0.015 0.000 0.824 173 L CB 0.668 42.733 42.059 0.010 0.000 1.202 173 L HN 0.913 nan 8.230 nan 0.000 0.433 174 G N 4.116 112.924 108.800 0.013 0.000 3.434 174 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.686 174 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.686 174 G C -0.527 174.396 174.900 0.039 0.000 1.099 174 G CA -0.547 44.561 45.100 0.013 0.000 0.931 174 G HN 0.814 nan 8.290 nan 0.000 0.520 175 I N 1.174 121.783 120.570 0.064 0.000 3.137 175 I HA 0.591 4.761 4.170 -0.001 0.000 0.343 175 I C 0.937 177.095 176.117 0.067 0.000 1.394 175 I CA -0.286 61.057 61.300 0.073 0.000 0.952 175 I CB 0.259 38.316 38.000 0.094 0.000 1.921 175 I HN 0.632 nan 8.210 nan 0.000 0.530 176 G N 2.531 111.357 108.800 0.043 0.000 2.508 176 G HA2 0.336 4.295 3.960 -0.001 0.000 0.278 176 G HA3 0.336 4.295 3.960 -0.001 0.000 0.278 176 G C -1.299 173.619 174.900 0.030 0.000 1.389 176 G CA -0.846 44.274 45.100 0.033 0.000 1.050 176 G HN 0.213 nan 8.290 nan 0.000 0.522 177 P HA -0.109 nan 4.420 nan 0.000 0.216 177 P C 1.948 179.236 177.300 -0.019 0.000 1.150 177 P CA 1.000 64.103 63.100 0.006 0.000 0.837 177 P CB 0.023 31.717 31.700 -0.010 0.000 0.786 178 V N 0.505 120.406 119.914 -0.022 0.000 2.379 178 V HA -0.109 4.010 4.120 -0.001 0.000 0.245 178 V C 2.916 179.009 176.094 -0.001 0.000 1.044 178 V CA 2.368 64.653 62.300 -0.024 0.000 1.036 178 V CB -1.875 29.932 31.823 -0.027 0.000 0.664 178 V HN 0.162 nan 8.190 nan 0.000 0.453 179 G N -0.091 108.716 108.800 0.010 0.000 2.418 179 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 179 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 179 G C 1.582 176.506 174.900 0.040 0.000 1.158 179 G CA 0.858 45.975 45.100 0.028 0.000 0.771 179 G HN 0.468 nan 8.290 nan 0.000 0.545 180 L N -0.090 121.156 121.223 0.039 0.000 2.131 180 L HA -0.030 4.309 4.340 -0.001 0.000 0.210 180 L C 2.973 179.782 176.870 -0.100 0.000 1.092 180 L CA 0.608 55.474 54.840 0.044 0.000 0.759 180 L CB -0.284 41.843 42.059 0.113 0.000 0.903 180 L HN 0.155 nan 8.230 nan 0.000 0.435 181 M N -0.753 118.795 119.600 -0.087 0.000 2.349 181 M HA -0.051 4.428 4.480 -0.001 0.000 0.266 181 M C 2.501 178.892 176.300 0.153 0.000 1.076 181 M CA 1.417 56.696 55.300 -0.035 0.000 1.126 181 M CB -1.003 31.548 32.600 -0.082 0.000 1.392 181 M HN 0.266 nan 8.290 nan 0.000 0.440 182 A N -0.223 122.653 122.820 0.093 0.000 1.930 182 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 182 A C 2.373 179.990 177.584 0.054 0.000 1.175 182 A CA 1.350 53.443 52.037 0.095 0.000 0.627 182 A CB -0.796 18.241 19.000 0.061 0.000 0.815 182 A HN 0.270 nan 8.150 nan 0.000 0.443 183 V N -0.064 119.879 119.914 0.049 0.000 2.261 183 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 183 V C 3.070 179.184 176.094 0.033 0.000 1.047 183 V CA 2.002 64.334 62.300 0.054 0.000 1.015 183 V CB -1.271 30.615 31.823 0.105 0.000 0.642 183 V HN 0.597 nan 8.190 nan 0.000 0.446 184 A N 0.419 123.252 122.820 0.022 0.000 1.933 184 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 184 A C 2.386 179.884 177.584 -0.142 0.000 1.175 184 A CA 1.966 54.005 52.037 0.004 0.000 0.628 184 A CB -1.172 17.820 19.000 -0.014 0.000 0.814 184 A HN 0.547 nan 8.150 nan 0.000 0.444 185 G N -0.485 108.203 108.800 -0.188 0.000 2.421 185 G HA2 0.011 3.970 3.960 -0.001 0.000 0.216 185 G HA3 0.011 3.970 3.960 -0.001 0.000 0.216 185 G C 1.777 176.521 174.900 -0.260 0.000 1.171 185 G CA 1.408 46.220 45.100 -0.479 0.000 0.775 185 G HN 0.795 nan 8.290 nan 0.000 0.543 186 A N 0.739 123.490 122.820 -0.115 0.000 1.908 186 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 186 A C 2.218 179.757 177.584 -0.075 0.000 1.181 186 A CA 2.218 54.212 52.037 -0.072 0.000 0.627 186 A CB -0.459 18.525 19.000 -0.026 0.000 0.818 186 A HN 0.414 nan 8.150 nan 0.000 0.445 187 K N -0.360 119.997 120.400 -0.071 0.000 2.097 187 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 187 K C 1.692 178.242 176.600 -0.083 0.000 1.049 187 K CA 1.274 57.528 56.287 -0.056 0.000 0.933 187 K CB -0.271 32.210 32.500 -0.032 0.000 0.717 187 K HN 0.496 nan 8.250 nan 0.000 0.442 188 L N 0.512 121.648 121.223 -0.145 0.000 2.376 188 L HA -0.039 4.300 4.340 -0.001 0.000 0.219 188 L C 1.886 178.681 176.870 -0.126 0.000 1.133 188 L CA 0.373 55.118 54.840 -0.159 0.000 0.816 188 L CB -0.036 41.849 42.059 -0.289 0.000 0.933 188 L HN 0.047 nan 8.230 nan 0.000 0.449 189 R N 0.009 120.441 120.500 -0.114 0.000 2.334 189 R HA 0.222 4.561 4.340 -0.001 0.000 0.216 189 R C 1.150 177.421 176.300 -0.048 0.000 0.905 189 R CA 0.654 56.708 56.100 -0.076 0.000 1.064 189 R CB 0.232 30.489 30.300 -0.072 0.000 1.046 189 R HN 0.332 nan 8.270 nan 0.000 0.508 190 G N 0.292 109.064 108.800 -0.046 0.000 2.134 190 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.209 190 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.209 190 G C 0.307 175.193 174.900 -0.024 0.000 0.993 190 G CA 0.033 45.115 45.100 -0.031 0.000 0.669 190 G HN 0.530 nan 8.290 nan 0.000 0.519 191 A N -0.218 122.586 122.820 -0.026 0.000 2.466 191 A HA 0.698 5.017 4.320 -0.001 0.000 0.238 191 A C 1.556 179.133 177.584 -0.011 0.000 1.074 191 A CA 1.391 53.418 52.037 -0.016 0.000 0.774 191 A CB 0.443 19.434 19.000 -0.015 0.000 1.015 191 A HN 1.507 nan 8.150 nan 0.000 0.498 192 G N 0.431 109.228 108.800 -0.006 0.000 2.680 192 G HA2 0.210 4.169 3.960 -0.001 0.000 0.224 192 G HA3 0.210 4.169 3.960 -0.001 0.000 0.224 192 G C 0.715 175.616 174.900 0.001 0.000 1.454 192 G CA -0.038 45.060 45.100 -0.003 0.000 0.900 192 G HN 0.806 nan 8.290 nan 0.000 0.570 193 R N 0.356 120.859 120.500 0.005 0.000 2.265 193 R HA 0.519 4.859 4.340 -0.001 0.000 0.314 193 R C -1.068 175.240 176.300 0.013 0.000 1.053 193 R CA -0.204 55.901 56.100 0.009 0.000 0.931 193 R CB 0.324 30.630 30.300 0.011 0.000 1.024 193 R HN 0.205 nan 8.270 nan 0.000 0.457 194 I N 6.616 127.197 120.570 0.018 0.000 2.410 194 I HA 0.304 4.473 4.170 -0.001 0.000 0.286 194 I C -0.389 175.747 176.117 0.032 0.000 1.009 194 I CA -0.635 60.679 61.300 0.024 0.000 1.111 194 I CB 1.886 39.902 38.000 0.027 0.000 1.262 194 I HN 0.501 nan 8.210 nan 0.000 0.443 195 I N 5.662 126.252 120.570 0.034 0.000 2.336 195 I HA 0.576 4.745 4.170 -0.001 0.000 0.292 195 I C 0.265 176.411 176.117 0.048 0.000 0.991 195 I CA -0.373 60.950 61.300 0.040 0.000 1.227 195 I CB 1.680 39.702 38.000 0.037 0.000 1.366 195 I HN 0.589 nan 8.210 nan 0.000 0.466 196 A N 6.525 129.380 122.820 0.057 0.000 2.330 196 A HA 0.764 5.083 4.320 -0.001 0.000 0.327 196 A C -0.687 176.944 177.584 0.078 0.000 1.155 196 A CA -0.509 51.569 52.037 0.068 0.000 0.803 196 A CB 1.302 20.349 19.000 0.078 0.000 1.208 196 A HN 0.452 nan 8.150 nan 0.000 0.477 197 V N 2.341 122.306 119.914 0.084 0.000 2.357 197 V HA 0.782 4.901 4.120 -0.001 0.000 0.284 197 V C 0.705 176.898 176.094 0.164 0.000 1.018 197 V CA 0.610 62.981 62.300 0.117 0.000 0.841 197 V CB 0.743 32.619 31.823 0.088 0.000 0.991 197 V HN 1.403 nan 8.190 nan 0.000 0.437 198 G N 3.028 111.967 108.800 0.232 0.000 2.561 198 G HA2 0.594 4.553 3.960 -0.001 0.000 0.310 198 G HA3 0.594 4.553 3.960 -0.001 0.000 0.310 198 G C 0.023 175.031 174.900 0.180 0.000 1.292 198 G CA 0.355 45.629 45.100 0.290 0.000 0.811 198 G HN 0.774 nan 8.290 nan 0.000 0.482 199 S N -1.629 114.115 115.700 0.072 0.000 3.552 199 S HA 0.264 4.734 4.470 -0.001 0.000 0.251 199 S C 0.589 175.161 174.600 -0.046 0.000 1.119 199 S CA -0.265 57.870 58.200 -0.109 0.000 0.830 199 S CB 0.170 63.148 63.200 -0.370 0.000 0.946 199 S HN 0.540 nan 8.310 nan 0.000 0.470 200 R N 2.863 123.361 120.500 -0.003 0.000 2.480 200 R HA 0.171 4.510 4.340 -0.001 0.000 0.303 200 R C -1.999 174.308 176.300 0.012 0.000 0.985 200 R CA -0.914 55.189 56.100 0.005 0.000 1.051 200 R CB -0.111 30.204 30.300 0.024 0.000 0.935 200 R HN 0.288 nan 8.270 nan 0.000 0.410 201 P HA -0.235 nan 4.420 nan 0.000 0.216 201 P C 1.187 178.494 177.300 0.011 0.000 1.154 201 P CA 1.079 64.180 63.100 0.003 0.000 0.865 201 P CB 0.170 31.867 31.700 -0.005 0.000 0.789 202 V N -0.840 119.083 119.914 0.014 0.000 2.287 202 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 202 V C 2.510 178.623 176.094 0.032 0.000 1.053 202 V CA 2.206 64.515 62.300 0.016 0.000 1.027 202 V CB -1.766 30.071 31.823 0.024 0.000 0.646 202 V HN 0.216 nan 8.190 nan 0.000 0.447 203 C N -0.482 118.847 119.300 0.047 0.000 2.440 203 C HA -0.059 4.401 4.460 -0.001 0.000 0.278 203 C C 2.803 177.839 174.990 0.077 0.000 1.295 203 C CA 0.537 59.598 59.018 0.072 0.000 1.738 203 C CB -0.906 26.880 27.740 0.076 0.000 1.987 203 C HN 0.447 nan 8.230 nan 0.000 0.492 204 V N 1.528 121.475 119.914 0.056 0.000 2.287 204 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 204 V C 2.212 178.337 176.094 0.053 0.000 1.053 204 V CA 2.298 64.630 62.300 0.053 0.000 1.027 204 V CB -0.689 31.154 31.823 0.033 0.000 0.646 204 V HN 0.523 nan 8.190 nan 0.000 0.447 205 D N 0.275 120.695 120.400 0.034 0.000 2.117 205 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 205 D C 2.239 178.560 176.300 0.034 0.000 0.987 205 D CA 1.676 55.689 54.000 0.021 0.000 0.829 205 D CB -0.213 40.580 40.800 -0.011 0.000 0.961 205 D HN 0.459 nan 8.370 nan 0.000 0.460 206 A N 1.401 124.247 122.820 0.043 0.000 1.902 206 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 206 A C 2.374 180.068 177.584 0.183 0.000 1.181 206 A CA 2.209 54.288 52.037 0.070 0.000 0.623 206 A CB -0.681 18.406 19.000 0.144 0.000 0.818 206 A HN 0.241 nan 8.150 nan 0.000 0.443 207 A N -0.004 122.928 122.820 0.187 0.000 1.883 207 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 207 A C 2.122 179.800 177.584 0.157 0.000 1.186 207 A CA 1.971 54.128 52.037 0.200 0.000 0.624 207 A CB -0.512 18.569 19.000 0.136 0.000 0.822 207 A HN 0.558 nan 8.150 nan 0.000 0.444 208 K N -1.835 118.627 120.400 0.104 0.000 2.057 208 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 208 K C 2.005 178.640 176.600 0.058 0.000 1.049 208 K CA 1.724 58.053 56.287 0.071 0.000 0.931 208 K CB -0.422 32.111 32.500 0.055 0.000 0.714 208 K HN 0.615 nan 8.250 nan 0.000 0.440 209 Y N 0.401 120.644 120.300 -0.094 0.000 2.165 209 Y HA -0.275 4.274 4.550 -0.001 0.000 0.286 209 Y C 1.648 177.435 175.900 -0.188 0.000 1.155 209 Y CA 1.534 59.514 58.100 -0.201 0.000 1.164 209 Y CB -0.216 38.020 38.460 -0.374 0.000 0.978 209 Y HN 0.037 nan 8.280 nan 0.000 0.513 210 Y N -0.375 119.939 120.300 0.023 0.000 2.561 210 Y HA 0.198 4.747 4.550 -0.001 0.000 0.291 210 Y C 2.070 177.932 175.900 -0.063 0.000 1.141 210 Y CA 0.754 58.826 58.100 -0.047 0.000 1.303 210 Y CB 0.008 38.522 38.460 0.090 0.000 1.015 210 Y HN 0.300 nan 8.280 nan 0.000 0.547 211 G N -1.565 107.279 108.800 0.073 0.000 2.425 211 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.177 211 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.177 211 G C 0.181 175.108 174.900 0.044 0.000 0.999 211 G CA -0.444 44.678 45.100 0.037 0.000 0.723 211 G HN 0.446 nan 8.290 nan 0.000 0.491 212 A N 1.298 124.160 122.820 0.069 0.000 2.522 212 A HA 0.552 4.871 4.320 -0.001 0.000 0.256 212 A C 1.591 179.199 177.584 0.040 0.000 1.086 212 A CA 1.640 53.712 52.037 0.059 0.000 0.763 212 A CB 0.174 19.220 19.000 0.077 0.000 1.024 212 A HN 1.267 nan 8.150 nan 0.000 0.502 213 T N -0.598 113.975 114.554 0.031 0.000 3.051 213 T HA 0.171 4.520 4.350 -0.001 0.000 0.255 213 T C 0.190 174.905 174.700 0.025 0.000 1.085 213 T CA 0.714 62.827 62.100 0.023 0.000 1.109 213 T CB 0.030 68.908 68.868 0.017 0.000 0.921 213 T HN 0.618 nan 8.240 nan 0.000 0.488 214 D N 0.921 121.339 120.400 0.031 0.000 2.857 214 D HA 0.421 5.060 4.640 -0.001 0.000 0.227 214 D C -1.127 175.196 176.300 0.040 0.000 1.192 214 D CA -0.558 53.461 54.000 0.031 0.000 0.857 214 D CB 2.500 43.317 40.800 0.029 0.000 1.645 214 D HN 0.077 nan 8.370 nan 0.000 0.482 215 I N 1.796 122.389 120.570 0.039 0.000 2.406 215 I HA 0.302 4.471 4.170 -0.001 0.000 0.290 215 I C -0.081 176.065 176.117 0.047 0.000 0.999 215 I CA -0.800 60.528 61.300 0.047 0.000 1.124 215 I CB 1.682 39.707 38.000 0.042 0.000 1.289 215 I HN 0.063 nan 8.210 nan 0.000 0.441 216 V N 6.718 126.670 119.914 0.063 0.000 2.384 216 V HA 0.359 4.478 4.120 -0.001 0.000 0.287 216 V C 0.232 176.384 176.094 0.096 0.000 1.020 216 V CA -0.724 61.618 62.300 0.070 0.000 0.850 216 V CB 1.894 33.763 31.823 0.076 0.000 0.987 216 V HN 0.753 nan 8.190 nan 0.000 0.436 217 N N 3.968 122.707 118.700 0.064 0.000 2.424 217 N HA 0.269 5.008 4.740 -0.001 0.000 0.271 217 N C -0.810 174.725 175.510 0.041 0.000 0.985 217 N CA -0.609 52.456 53.050 0.025 0.000 0.921 217 N CB 1.333 39.786 38.487 -0.057 0.000 1.149 217 N HN 0.712 nan 8.380 nan 0.000 0.492 218 Y N 4.052 124.361 120.300 0.016 0.000 2.576 218 Y HA 0.257 4.807 4.550 -0.001 0.000 0.348 218 Y C 0.918 176.825 175.900 0.012 0.000 1.212 218 Y CA -0.329 57.780 58.100 0.015 0.000 1.683 218 Y CB 0.196 38.666 38.460 0.017 0.000 1.484 218 Y HN 0.575 nan 8.280 nan 0.000 0.477 219 K N 1.776 122.164 120.400 -0.020 0.000 2.469 219 K HA -0.058 4.262 4.320 -0.001 0.000 0.143 219 K C -0.195 176.397 176.600 -0.013 0.000 2.062 219 K CA 0.757 57.012 56.287 -0.053 0.000 1.292 219 K CB -0.429 31.990 32.500 -0.135 0.000 2.267 219 K HN 0.596 nan 8.250 nan 0.000 0.535 220 D N 1.489 121.885 120.400 -0.006 0.000 2.363 220 D HA 0.208 4.847 4.640 -0.001 0.000 0.226 220 D C 0.738 177.051 176.300 0.021 0.000 1.020 220 D CA 1.318 55.321 54.000 0.005 0.000 0.892 220 D CB 0.715 41.518 40.800 0.005 0.000 0.900 220 D HN 0.575 nan 8.370 nan 0.000 0.531 221 G N -0.401 108.421 108.800 0.036 0.000 2.369 221 G HA2 0.046 4.005 3.960 -0.001 0.000 0.295 221 G HA3 0.046 4.005 3.960 -0.001 0.000 0.295 221 G C -2.929 172.009 174.900 0.063 0.000 1.298 221 G CA -1.292 43.833 45.100 0.042 0.000 0.940 221 G HN -0.210 nan 8.290 nan 0.000 0.536 222 P HA 0.375 nan 4.420 nan 0.000 0.271 222 P C 1.261 178.597 177.300 0.059 0.000 1.216 222 P CA -0.436 62.698 63.100 0.056 0.000 0.771 222 P CB 0.595 32.318 31.700 0.039 0.000 0.864 223 I N 2.432 123.040 120.570 0.064 0.000 2.091 223 I HA -0.299 3.871 4.170 -0.001 0.000 0.239 223 I C 2.332 178.475 176.117 0.044 0.000 1.061 223 I CA 1.602 62.938 61.300 0.059 0.000 1.317 223 I CB -0.695 37.331 38.000 0.043 0.000 1.031 223 I HN 0.500 nan 8.210 nan 0.000 0.401 224 E N 0.872 121.092 120.200 0.034 0.000 2.130 224 E HA -0.280 4.069 4.350 -0.001 0.000 0.196 224 E C 2.122 178.740 176.600 0.030 0.000 0.998 224 E CA 1.995 58.413 56.400 0.030 0.000 0.806 224 E CB -0.808 28.908 29.700 0.026 0.000 0.738 224 E HN 0.429 nan 8.360 nan 0.000 0.459 225 S N 0.765 116.483 115.700 0.030 0.000 2.356 225 S HA -0.186 4.284 4.470 -0.001 0.000 0.223 225 S C 2.120 176.737 174.600 0.028 0.000 1.032 225 S CA 1.491 59.708 58.200 0.028 0.000 1.005 225 S CB -0.102 63.114 63.200 0.027 0.000 0.867 225 S HN 0.368 nan 8.310 nan 0.000 0.449 226 Q N 0.248 120.068 119.800 0.034 0.000 2.020 226 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 226 Q C 2.278 178.297 176.000 0.032 0.000 0.982 226 Q CA 1.813 57.636 55.803 0.034 0.000 0.838 226 Q CB -0.355 28.408 28.738 0.042 0.000 0.899 226 Q HN 0.581 nan 8.270 nan 0.000 0.423 227 I N 0.313 120.904 120.570 0.034 0.000 2.163 227 I HA -0.288 3.881 4.170 -0.001 0.000 0.243 227 I C 2.352 178.485 176.117 0.027 0.000 1.085 227 I CA 0.857 62.176 61.300 0.032 0.000 1.347 227 I CB -0.291 37.729 38.000 0.034 0.000 1.044 227 I HN 0.310 nan 8.210 nan 0.000 0.408 228 M N 0.212 119.828 119.600 0.027 0.000 2.149 228 M HA -0.235 4.245 4.480 -0.001 0.000 0.261 228 M C 2.094 178.406 176.300 0.021 0.000 1.064 228 M CA 1.576 56.891 55.300 0.023 0.000 1.102 228 M CB -1.705 30.909 32.600 0.023 0.000 1.369 228 M HN 0.411 nan 8.290 nan 0.000 0.408 229 N N 0.715 119.427 118.700 0.021 0.000 2.058 229 N HA -0.136 4.604 4.740 -0.001 0.000 0.191 229 N C 1.864 177.385 175.510 0.018 0.000 1.037 229 N CA 1.177 54.238 53.050 0.018 0.000 0.848 229 N CB -0.023 38.475 38.487 0.019 0.000 1.021 229 N HN 0.307 nan 8.380 nan 0.000 0.422 230 L N 0.473 121.707 121.223 0.020 0.000 2.129 230 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 230 L C 1.976 178.856 176.870 0.017 0.000 1.087 230 L CA 1.720 56.571 54.840 0.019 0.000 0.757 230 L CB -0.544 41.528 42.059 0.022 0.000 0.896 230 L HN 0.425 nan 8.230 nan 0.000 0.434 231 T N -4.428 110.136 114.554 0.018 0.000 3.163 231 T HA 0.124 4.474 4.350 -0.001 0.000 0.252 231 T C 0.483 175.191 174.700 0.014 0.000 1.056 231 T CA -0.316 61.794 62.100 0.016 0.000 0.947 231 T CB -0.044 68.835 68.868 0.018 0.000 1.016 231 T HN 0.359 nan 8.240 nan 0.000 0.554 232 E N 0.583 120.791 120.200 0.013 0.000 2.320 232 E HA -0.214 4.135 4.350 -0.001 0.000 0.234 232 E C 1.117 177.724 176.600 0.012 0.000 1.183 232 E CA 0.261 56.668 56.400 0.012 0.000 0.713 232 E CB -1.889 27.817 29.700 0.009 0.000 1.226 232 E HN 0.876 nan 8.360 nan 0.000 0.382 233 G N -0.146 108.663 108.800 0.014 0.000 2.189 233 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.267 233 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.267 233 G C 0.889 175.798 174.900 0.015 0.000 0.975 233 G CA 1.088 46.196 45.100 0.014 0.000 0.644 233 G HN 0.421 nan 8.290 nan 0.000 0.537 234 K N 0.274 120.682 120.400 0.014 0.000 2.167 234 K HA 0.387 4.706 4.320 -0.001 0.000 0.203 234 K C 1.718 178.329 176.600 0.017 0.000 1.052 234 K CA 0.770 57.065 56.287 0.013 0.000 0.956 234 K CB -0.104 32.402 32.500 0.011 0.000 0.735 234 K HN 1.529 nan 8.250 nan 0.000 0.451 235 G N 0.791 109.603 108.800 0.020 0.000 2.698 235 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.225 235 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.225 235 G C -0.419 174.495 174.900 0.023 0.000 1.345 235 G CA -0.456 44.658 45.100 0.024 0.000 0.871 235 G HN 0.271 nan 8.290 nan 0.000 0.540 236 V N -2.828 117.102 119.914 0.027 0.000 2.850 236 V HA 0.772 4.892 4.120 -0.001 0.000 0.315 236 V C 0.928 177.037 176.094 0.026 0.000 1.064 236 V CA 0.327 62.642 62.300 0.025 0.000 0.979 236 V CB 1.932 33.772 31.823 0.027 0.000 1.039 236 V HN 0.709 nan 8.190 nan 0.000 0.452 237 D N 1.622 122.035 120.400 0.021 0.000 2.194 237 D HA 0.258 4.897 4.640 -0.001 0.000 0.204 237 D C 0.680 176.996 176.300 0.026 0.000 0.964 237 D CA 1.954 55.966 54.000 0.020 0.000 0.846 237 D CB 0.783 41.591 40.800 0.013 0.000 0.962 237 D HN 0.943 nan 8.370 nan 0.000 0.490 238 A N -0.288 122.547 122.820 0.025 0.000 2.594 238 A HA 0.697 5.017 4.320 -0.001 0.000 0.295 238 A C -1.579 176.022 177.584 0.029 0.000 1.071 238 A CA -0.354 51.700 52.037 0.028 0.000 0.685 238 A CB 2.026 21.038 19.000 0.019 0.000 1.285 238 A HN 0.035 nan 8.150 nan 0.000 0.405 239 A N 1.240 124.080 122.820 0.034 0.000 2.374 239 A HA 0.757 5.077 4.320 -0.001 0.000 0.305 239 A C -1.019 176.585 177.584 0.033 0.000 1.053 239 A CA -0.304 51.754 52.037 0.034 0.000 0.726 239 A CB 0.687 19.711 19.000 0.040 0.000 1.229 239 A HN 0.772 nan 8.150 nan 0.000 0.431 240 I N 3.306 123.894 120.570 0.030 0.000 2.355 240 I HA 0.312 4.482 4.170 -0.001 0.000 0.288 240 I C -0.606 175.530 176.117 0.032 0.000 0.999 240 I CA -0.330 60.987 61.300 0.029 0.000 1.163 240 I CB 1.540 39.554 38.000 0.024 0.000 1.316 240 I HN 0.512 nan 8.210 nan 0.000 0.454 241 I N 6.065 126.659 120.570 0.039 0.000 2.322 241 I HA 0.274 4.443 4.170 -0.001 0.000 0.292 241 I C 0.908 177.024 176.117 -0.001 0.000 1.060 241 I CA 0.159 61.481 61.300 0.036 0.000 1.309 241 I CB 1.243 39.298 38.000 0.093 0.000 1.415 241 I HN 0.707 nan 8.210 nan 0.000 0.492 242 A N 5.159 127.971 122.820 -0.015 0.000 2.564 242 A HA 0.731 5.050 4.320 -0.001 0.000 0.279 242 A C 0.580 178.129 177.584 -0.057 0.000 1.232 242 A CA 0.047 52.066 52.037 -0.030 0.000 0.950 242 A CB 0.229 19.228 19.000 -0.001 0.000 1.138 242 A HN 0.846 nan 8.150 nan 0.000 0.526 243 G N -2.531 106.218 108.800 -0.084 0.000 2.328 243 G HA2 0.641 4.600 3.960 -0.001 0.000 0.295 243 G HA3 0.641 4.600 3.960 -0.001 0.000 0.295 243 G C -0.101 174.745 174.900 -0.090 0.000 1.413 243 G CA 0.292 45.333 45.100 -0.098 0.000 0.817 243 G HN 2.029 nan 8.290 nan 0.000 0.546 244 G N -0.585 108.168 108.800 -0.079 0.000 2.525 244 G HA2 0.258 4.217 3.960 -0.001 0.000 0.685 244 G HA3 0.258 4.217 3.960 -0.001 0.000 0.685 244 G C -0.611 174.313 174.900 0.041 0.000 1.290 244 G CA -0.042 45.030 45.100 -0.045 0.000 0.915 244 G HN 1.046 nan 8.290 nan 0.000 0.548 245 N N -0.448 118.291 118.700 0.065 0.000 2.418 245 N HA 0.575 5.315 4.740 -0.001 0.000 0.283 245 N C 1.874 177.510 175.510 0.210 0.000 1.267 245 N CA 0.279 53.398 53.050 0.116 0.000 0.975 245 N CB 0.740 39.245 38.487 0.030 0.000 1.167 245 N HN 1.164 nan 8.380 nan 0.000 0.581 246 A N 0.179 123.051 122.820 0.087 0.000 1.940 246 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 246 A C 1.290 178.803 177.584 -0.118 0.000 1.176 246 A CA 2.225 54.189 52.037 -0.123 0.000 0.631 246 A CB -0.818 18.087 19.000 -0.158 0.000 0.814 246 A HN 0.815 nan 8.150 nan 0.000 0.446 247 D N -0.613 119.757 120.400 -0.049 0.000 2.350 247 D HA -0.085 4.554 4.640 -0.001 0.000 0.216 247 D C 1.280 177.564 176.300 -0.027 0.000 0.968 247 D CA 0.615 54.586 54.000 -0.048 0.000 0.894 247 D CB -0.401 40.379 40.800 -0.034 0.000 0.909 247 D HN 0.355 nan 8.370 nan 0.000 0.520 248 I N -0.131 120.448 120.570 0.015 0.000 2.614 248 I HA -0.080 4.089 4.170 -0.001 0.000 0.258 248 I C 1.943 178.078 176.117 0.029 0.000 1.189 248 I CA 0.703 62.024 61.300 0.035 0.000 1.462 248 I CB -0.184 37.869 38.000 0.088 0.000 1.092 248 I HN 0.024 nan 8.210 nan 0.000 0.442 249 M N 0.573 120.165 119.600 -0.013 0.000 2.132 249 M HA -0.053 4.426 4.480 -0.001 0.000 0.263 249 M C 2.230 178.494 176.300 -0.060 0.000 1.065 249 M CA 2.155 57.422 55.300 -0.055 0.000 1.122 249 M CB -0.738 31.758 32.600 -0.173 0.000 1.365 249 M HN 0.233 nan 8.290 nan 0.000 0.411 250 A N -1.097 121.684 122.820 -0.065 0.000 1.902 250 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 250 A C 2.205 179.780 177.584 -0.016 0.000 1.181 250 A CA 2.340 54.348 52.037 -0.049 0.000 0.623 250 A CB -1.449 17.523 19.000 -0.046 0.000 0.818 250 A HN 0.571 nan 8.150 nan 0.000 0.443 251 T N 0.343 114.892 114.554 -0.009 0.000 2.708 251 T HA -0.049 4.301 4.350 -0.001 0.000 0.266 251 T C 2.240 176.950 174.700 0.017 0.000 1.037 251 T CA 1.681 63.785 62.100 0.006 0.000 1.146 251 T CB -0.511 68.358 68.868 0.002 0.000 0.865 251 T HN 0.616 nan 8.240 nan 0.000 0.435 252 A N 1.089 123.919 122.820 0.018 0.000 1.883 252 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 252 A C 2.597 180.205 177.584 0.040 0.000 1.186 252 A CA 1.689 53.744 52.037 0.030 0.000 0.624 252 A CB -1.135 17.885 19.000 0.034 0.000 0.822 252 A HN 0.359 nan 8.150 nan 0.000 0.444 253 V N 0.203 120.136 119.914 0.032 0.000 2.407 253 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 253 V C 2.367 178.510 176.094 0.082 0.000 1.055 253 V CA 2.353 64.695 62.300 0.070 0.000 1.049 253 V CB -0.735 31.113 31.823 0.043 0.000 0.662 253 V HN 0.556 nan 8.190 nan 0.000 0.455 254 K N 0.287 120.719 120.400 0.054 0.000 2.211 254 K HA -0.032 4.287 4.320 -0.001 0.000 0.203 254 K C 1.901 178.529 176.600 0.048 0.000 1.050 254 K CA 1.689 58.007 56.287 0.050 0.000 0.945 254 K CB -0.183 32.338 32.500 0.035 0.000 0.732 254 K HN 0.699 nan 8.250 nan 0.000 0.451 255 I N -1.718 118.879 120.570 0.045 0.000 3.783 255 I HA 0.057 4.227 4.170 -0.001 0.000 0.310 255 I C 0.488 176.632 176.117 0.045 0.000 1.274 255 I CA -0.497 60.828 61.300 0.041 0.000 1.294 255 I CB 0.294 38.316 38.000 0.036 0.000 1.051 255 I HN -0.270 nan 8.210 nan 0.000 0.435 256 V N 1.484 121.431 119.914 0.056 0.000 2.509 256 V HA 0.381 4.500 4.120 -0.001 0.000 0.284 256 V C 0.394 176.522 176.094 0.057 0.000 1.047 256 V CA -0.957 61.377 62.300 0.057 0.000 0.952 256 V CB 0.880 32.745 31.823 0.070 0.000 0.988 256 V HN 0.410 nan 8.190 nan 0.000 0.469 257 K N 3.723 124.149 120.400 0.043 0.000 2.219 257 K HA 0.435 4.754 4.320 -0.001 0.000 0.258 257 K C -2.645 173.979 176.600 0.039 0.000 1.008 257 K CA -1.435 54.873 56.287 0.035 0.000 0.928 257 K CB -0.212 32.302 32.500 0.023 0.000 0.983 257 K HN 0.455 nan 8.250 nan 0.000 0.484 258 P HA -0.037 nan 4.420 nan 0.000 0.262 258 P C 0.446 177.762 177.300 0.027 0.000 1.182 258 P CA 1.300 64.418 63.100 0.029 0.000 0.761 258 P CB 0.558 32.265 31.700 0.011 0.000 0.795 259 G N 1.921 110.755 108.800 0.056 0.000 2.175 259 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.244 259 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.244 259 G C 0.630 175.561 174.900 0.051 0.000 0.982 259 G CA -0.208 44.919 45.100 0.046 0.000 0.641 259 G HN 0.871 nan 8.290 nan 0.000 0.527 260 G N -0.890 107.945 108.800 0.058 0.000 2.588 260 G HA2 0.608 4.567 3.960 -0.001 0.000 0.281 260 G HA3 0.608 4.567 3.960 -0.001 0.000 0.281 260 G C -0.148 174.797 174.900 0.074 0.000 1.236 260 G CA 0.673 45.807 45.100 0.057 0.000 0.969 260 G HN 0.706 nan 8.290 nan 0.000 0.504 261 T N -0.029 114.563 114.554 0.063 0.000 2.863 261 T HA 0.520 4.870 4.350 -0.001 0.000 0.285 261 T C -0.338 174.399 174.700 0.062 0.000 1.009 261 T CA -0.161 61.980 62.100 0.068 0.000 0.989 261 T CB 1.546 70.443 68.868 0.048 0.000 1.004 261 T HN 0.318 nan 8.240 nan 0.000 0.455 262 I N 2.322 122.934 120.570 0.069 0.000 2.382 262 I HA 0.578 4.748 4.170 -0.001 0.000 0.285 262 I C -0.025 176.121 176.117 0.047 0.000 1.007 262 I CA -0.932 60.403 61.300 0.058 0.000 1.142 262 I CB 1.277 39.314 38.000 0.062 0.000 1.289 262 I HN 0.679 nan 8.210 nan 0.000 0.453 263 A N 5.210 128.051 122.820 0.035 0.000 2.273 263 A HA 0.552 4.871 4.320 -0.001 0.000 0.315 263 A C -0.600 177.005 177.584 0.036 0.000 1.256 263 A CA -0.543 51.507 52.037 0.021 0.000 0.851 263 A CB 0.679 19.672 19.000 -0.011 0.000 1.172 263 A HN 0.725 nan 8.150 nan 0.000 0.508 264 N N 1.415 120.149 118.700 0.057 0.000 2.430 264 N HA 0.480 5.220 4.740 -0.001 0.000 0.292 264 N C 0.174 175.724 175.510 0.067 0.000 1.051 264 N CA -0.108 52.993 53.050 0.085 0.000 0.917 264 N CB 1.667 40.258 38.487 0.173 0.000 1.164 264 N HN 0.572 nan 8.380 nan 0.000 0.484 265 V N -0.371 119.564 119.914 0.036 0.000 3.337 265 V HA 0.418 4.537 4.120 -0.001 0.000 0.307 265 V C 0.184 176.262 176.094 -0.027 0.000 1.505 265 V CA -0.643 61.675 62.300 0.031 0.000 1.072 265 V CB -0.738 31.112 31.823 0.046 0.000 0.929 265 V HN 0.592 nan 8.190 nan 0.000 0.455 266 N N 1.385 120.019 118.700 -0.110 0.000 2.529 266 N HA 0.204 4.943 4.740 -0.001 0.000 0.278 266 N C -0.927 174.403 175.510 -0.299 0.000 1.146 266 N CA -0.379 52.505 53.050 -0.276 0.000 0.980 266 N CB 0.800 38.971 38.487 -0.526 0.000 1.124 266 N HN 0.424 nan 8.380 nan 0.000 0.458 267 Y N 4.739 124.845 120.300 -0.323 0.000 2.518 267 Y HA 0.373 4.923 4.550 -0.001 0.000 0.344 267 Y C -1.179 174.620 175.900 -0.168 0.000 0.982 267 Y CA -1.695 56.312 58.100 -0.156 0.000 1.234 267 Y CB -0.684 37.761 38.460 -0.025 0.000 1.114 267 Y HN 0.361 nan 8.280 nan 0.000 0.515 268 F N 4.428 124.460 119.950 0.137 0.000 2.466 268 F HA 0.310 4.837 4.527 -0.000 0.000 0.363 268 F C 1.397 177.060 175.800 -0.229 0.000 1.109 268 F CA 0.388 58.349 58.000 -0.065 0.000 1.161 268 F CB 0.943 39.940 39.000 -0.004 0.000 1.117 268 F HN 0.718 nan 8.300 nan 0.000 0.539 269 G N 2.529 111.140 108.800 -0.316 0.000 2.796 269 G HA2 0.100 4.059 3.960 -0.001 0.000 0.210 269 G HA3 0.100 4.059 3.960 -0.001 0.000 0.210 269 G C 0.282 175.070 174.900 -0.186 0.000 1.146 269 G CA -0.035 44.817 45.100 -0.412 0.000 0.779 269 G HN 0.524 nan 8.290 nan 0.000 0.535 270 E N -1.106 119.029 120.200 -0.109 0.000 2.320 270 E HA 0.555 4.904 4.350 -0.001 0.000 0.264 270 E C 0.044 176.626 176.600 -0.030 0.000 0.923 270 E CA -0.378 55.983 56.400 -0.065 0.000 0.796 270 E CB 2.403 32.059 29.700 -0.073 0.000 1.262 270 E HN 0.327 nan 8.360 nan 0.000 0.428 271 G N 0.826 109.604 108.800 -0.037 0.000 2.619 271 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.686 271 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.686 271 G C 0.054 174.927 174.900 -0.045 0.000 1.256 271 G CA 0.067 45.139 45.100 -0.047 0.000 0.826 271 G HN 0.660 nan 8.290 nan 0.000 0.619 272 E N -1.572 118.595 120.200 -0.054 0.000 2.256 272 E HA 0.401 4.750 4.350 -0.001 0.000 0.198 272 E C 1.157 177.718 176.600 -0.066 0.000 0.908 272 E CA 1.083 57.454 56.400 -0.048 0.000 0.915 272 E CB 0.560 30.235 29.700 -0.041 0.000 0.890 272 E HN 1.393 nan 8.360 nan 0.000 0.484 273 V N -0.433 119.427 119.914 -0.089 0.000 2.925 273 V HA 0.509 4.628 4.120 -0.001 0.000 0.311 273 V C -0.737 175.258 176.094 -0.164 0.000 1.104 273 V CA -1.113 61.118 62.300 -0.116 0.000 0.954 273 V CB 1.741 33.505 31.823 -0.098 0.000 1.022 273 V HN 0.020 nan 8.190 nan 0.000 0.427 274 L N 4.694 125.788 121.223 -0.216 0.000 2.264 274 L HA 0.561 4.900 4.340 -0.001 0.000 0.289 274 L C -2.050 174.683 176.870 -0.227 0.000 1.044 274 L CA -1.467 53.199 54.840 -0.290 0.000 0.807 274 L CB 1.710 43.520 42.059 -0.415 0.000 1.192 274 L HN 0.568 nan 8.230 nan 0.000 0.425 275 P HA 0.167 nan 4.420 nan 0.000 0.282 275 P C -0.805 176.385 177.300 -0.184 0.000 1.262 275 P CA -0.265 62.739 63.100 -0.161 0.000 0.773 275 P CB 1.818 33.448 31.700 -0.117 0.000 0.879 276 V N 6.362 126.150 119.914 -0.209 0.000 2.313 276 V HA 0.214 4.334 4.120 -0.001 0.000 0.278 276 V C -2.057 173.941 176.094 -0.159 0.000 1.017 276 V CA -1.742 60.391 62.300 -0.278 0.000 0.823 276 V CB 1.050 32.563 31.823 -0.518 0.000 1.010 276 V HN 0.523 nan 8.190 nan 0.000 0.443 277 P HA 0.095 nan 4.420 nan 0.000 0.258 277 P C 0.875 178.221 177.300 0.077 0.000 1.187 277 P CA 0.196 63.297 63.100 0.002 0.000 0.767 277 P CB 0.505 32.218 31.700 0.022 0.000 0.770 278 R N 3.651 124.195 120.500 0.074 0.000 2.080 278 R HA -0.133 4.206 4.340 -0.001 0.000 0.236 278 R C 1.716 178.099 176.300 0.138 0.000 1.137 278 R CA 1.477 57.654 56.100 0.128 0.000 0.943 278 R CB -0.497 29.851 30.300 0.079 0.000 0.846 278 R HN 0.404 nan 8.270 nan 0.000 0.431 279 L N 0.396 121.672 121.223 0.088 0.000 2.017 279 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 279 L C 2.240 179.163 176.870 0.087 0.000 1.073 279 L CA 1.510 56.392 54.840 0.071 0.000 0.745 279 L CB -0.355 41.732 42.059 0.046 0.000 0.894 279 L HN 0.207 nan 8.230 nan 0.000 0.432 280 E N -1.264 118.999 120.200 0.104 0.000 2.268 280 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 280 E C 1.298 178.016 176.600 0.197 0.000 0.995 280 E CA 0.648 57.119 56.400 0.117 0.000 0.836 280 E CB -0.109 29.649 29.700 0.097 0.000 0.763 280 E HN 0.418 nan 8.360 nan 0.000 0.491 281 W N 0.572 121.870 121.300 -0.005 0.000 3.400 281 W HA 0.284 4.943 4.660 -0.002 0.000 0.347 281 W C 0.841 177.357 176.519 -0.006 0.000 1.218 281 W CA 0.519 57.859 57.345 -0.007 0.000 1.837 281 W CB -0.090 29.360 29.460 -0.016 0.000 1.067 281 W HN 0.112 nan 8.180 nan 0.000 0.701 282 G N 0.793 109.611 108.800 0.030 0.000 2.249 282 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.273 282 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.273 282 G C 0.759 175.619 174.900 -0.066 0.000 1.036 282 G CA -0.008 45.060 45.100 -0.054 0.000 0.824 282 G HN 0.569 nan 8.290 nan 0.000 0.504 283 C N -2.550 116.762 119.300 0.021 0.000 4.397 283 C HA 0.036 4.496 4.460 -0.001 0.000 0.291 283 C C 2.402 177.386 174.990 -0.010 0.000 1.408 283 C CA 1.578 60.617 59.018 0.034 0.000 1.971 283 C CB -1.724 26.020 27.740 0.005 0.000 1.258 283 C HN 2.763 nan 8.230 nan 0.000 0.795 284 G N -0.787 107.951 108.800 -0.103 0.000 2.176 284 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.232 284 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.232 284 G C 0.103 174.603 174.900 -0.667 0.000 0.986 284 G CA 0.465 45.330 45.100 -0.392 0.000 0.643 284 G HN 1.233 nan 8.290 nan 0.000 0.522 285 M N -1.340 117.947 119.600 -0.522 0.000 2.848 285 M HA 0.708 5.188 4.480 -0.001 0.000 0.420 285 M C 1.252 177.348 176.300 -0.341 0.000 1.304 285 M CA 0.283 55.319 55.300 -0.441 0.000 0.844 285 M CB 1.017 33.473 32.600 -0.241 0.000 1.451 285 M HN 0.481 nan 8.290 nan 0.000 0.511 286 A N -0.679 121.882 122.820 -0.430 0.000 2.238 286 A HA 0.094 4.413 4.320 -0.001 0.000 0.208 286 A C 0.847 178.385 177.584 -0.077 0.000 1.177 286 A CA 0.286 52.201 52.037 -0.202 0.000 0.804 286 A CB -0.760 18.136 19.000 -0.173 0.000 0.823 286 A HN 0.758 nan 8.150 nan 0.000 0.482 287 H N -1.071 117.830 119.070 -0.282 0.000 2.899 287 H HA -0.116 4.439 4.556 -0.001 0.000 0.282 287 H C -0.560 174.724 175.328 -0.073 0.000 1.198 287 H CA 1.322 57.274 56.048 -0.159 0.000 1.140 287 H CB -1.389 28.316 29.762 -0.096 0.000 1.317 287 H HN 0.611 nan 8.280 nan 0.000 0.375 288 K N 1.791 122.190 120.400 -0.001 0.000 2.250 288 K HA 0.212 4.531 4.320 -0.001 0.000 0.280 288 K C 0.289 177.065 176.600 0.293 0.000 1.098 288 K CA -0.141 56.248 56.287 0.170 0.000 0.916 288 K CB 0.941 33.599 32.500 0.262 0.000 1.209 288 K HN 0.032 nan 8.250 nan 0.000 0.461 289 T N 3.769 118.439 114.554 0.194 0.000 2.870 289 T HA 0.226 4.576 4.350 -0.001 0.000 0.300 289 T C 0.484 175.284 174.700 0.165 0.000 0.989 289 T CA -0.072 62.138 62.100 0.184 0.000 1.139 289 T CB 0.399 69.338 68.868 0.119 0.000 0.920 289 T HN 0.337 nan 8.240 nan 0.000 0.537 290 I N 3.679 124.339 120.570 0.151 0.000 2.378 290 I HA 0.436 4.605 4.170 -0.001 0.000 0.291 290 I C 0.254 176.403 176.117 0.053 0.000 0.992 290 I CA -0.734 60.610 61.300 0.074 0.000 1.154 290 I CB 1.327 39.324 38.000 -0.004 0.000 1.315 290 I HN 0.417 nan 8.210 nan 0.000 0.448 291 K N 3.914 124.341 120.400 0.046 0.000 2.444 291 K HA 0.879 5.198 4.320 -0.001 0.000 0.252 291 K C -0.598 176.034 176.600 0.052 0.000 0.993 291 K CA -1.047 55.266 56.287 0.044 0.000 0.847 291 K CB 2.785 35.307 32.500 0.037 0.000 1.340 291 K HN 0.777 nan 8.250 nan 0.000 0.446 292 G N -0.005 108.835 108.800 0.066 0.000 2.596 292 G HA2 0.552 4.511 3.960 -0.001 0.000 0.300 292 G HA3 0.552 4.511 3.960 -0.001 0.000 0.300 292 G C -1.247 173.727 174.900 0.124 0.000 1.370 292 G CA -0.507 44.651 45.100 0.096 0.000 1.170 292 G HN 0.719 nan 8.290 nan 0.000 0.594 293 G N 0.276 109.174 108.800 0.163 0.000 2.720 293 G HA2 0.650 4.609 3.960 -0.001 0.000 0.295 293 G HA3 0.650 4.609 3.960 -0.001 0.000 0.295 293 G C -1.226 173.801 174.900 0.212 0.000 1.437 293 G CA -0.869 44.373 45.100 0.236 0.000 0.886 293 G HN 1.022 nan 8.290 nan 0.000 0.509 294 L N 1.663 122.955 121.223 0.115 0.000 2.485 294 L HA 0.413 4.753 4.340 -0.001 0.000 0.275 294 L C 1.465 178.258 176.870 -0.128 0.000 1.207 294 L CA -0.717 54.095 54.840 -0.047 0.000 0.855 294 L CB 0.181 42.151 42.059 -0.149 0.000 1.114 294 L HN 0.835 nan 8.230 nan 0.000 0.485 295 C N 4.370 123.579 119.300 -0.153 0.000 2.679 295 C HA 0.419 4.878 4.460 -0.001 0.000 0.417 295 C C -1.943 172.892 174.990 -0.257 0.000 1.302 295 C CA -1.355 57.522 59.018 -0.236 0.000 1.973 295 C CB -0.427 27.244 27.740 -0.114 0.000 2.715 295 C HN 0.742 nan 8.230 nan 0.000 0.628 296 P HA 0.571 nan 4.420 nan 0.000 0.273 296 P C 0.419 177.800 177.300 0.134 0.000 1.250 296 P CA 0.544 63.633 63.100 -0.017 0.000 0.793 296 P CB 0.589 32.281 31.700 -0.014 0.000 1.011 297 G N -1.805 107.182 108.800 0.310 0.000 2.815 297 G HA2 0.648 4.608 3.960 -0.001 0.000 0.305 297 G HA3 0.648 4.608 3.960 -0.001 0.000 0.305 297 G C -0.548 174.382 174.900 0.050 0.000 1.277 297 G CA -0.347 44.825 45.100 0.120 0.000 0.795 297 G HN 0.798 nan 8.290 nan 0.000 0.528 298 G N -1.217 107.642 108.800 0.099 0.000 2.756 298 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.678 298 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.678 298 G C 0.750 175.679 174.900 0.047 0.000 1.349 298 G CA 0.706 45.907 45.100 0.169 0.000 0.847 298 G HN 0.960 nan 8.290 nan 0.000 0.548 299 R N -0.316 120.166 120.500 -0.029 0.000 2.070 299 R HA -0.004 4.335 4.340 -0.001 0.000 0.233 299 R C 2.793 179.084 176.300 -0.016 0.000 1.137 299 R CA 2.158 58.241 56.100 -0.029 0.000 0.945 299 R CB -0.413 29.854 30.300 -0.055 0.000 0.845 299 R HN 0.657 nan 8.270 nan 0.000 0.430 300 L N 1.327 122.516 121.223 -0.056 0.000 2.013 300 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 300 L C 2.539 179.427 176.870 0.030 0.000 1.073 300 L CA 1.953 56.782 54.840 -0.019 0.000 0.753 300 L CB -0.645 41.390 42.059 -0.041 0.000 0.890 300 L HN 0.146 nan 8.230 nan 0.000 0.432 301 R N -0.788 119.740 120.500 0.046 0.000 2.080 301 R HA -0.182 4.157 4.340 -0.001 0.000 0.236 301 R C 2.082 178.420 176.300 0.064 0.000 1.137 301 R CA 2.178 58.323 56.100 0.074 0.000 0.943 301 R CB -0.510 29.844 30.300 0.089 0.000 0.846 301 R HN 0.308 nan 8.270 nan 0.000 0.431 302 M N 0.565 120.194 119.600 0.050 0.000 2.117 302 M HA -0.102 4.378 4.480 -0.001 0.000 0.262 302 M C 1.986 178.319 176.300 0.054 0.000 1.065 302 M CA 1.686 57.013 55.300 0.046 0.000 1.114 302 M CB -1.074 31.549 32.600 0.040 0.000 1.361 302 M HN 0.259 nan 8.290 nan 0.000 0.408 303 E N -0.070 120.162 120.200 0.053 0.000 2.085 303 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 303 E C 2.248 178.887 176.600 0.066 0.000 0.994 303 E CA 1.078 57.511 56.400 0.055 0.000 0.801 303 E CB -0.144 29.584 29.700 0.046 0.000 0.743 303 E HN 0.503 nan 8.360 nan 0.000 0.453 304 R N 0.383 120.928 120.500 0.076 0.000 2.075 304 R HA -0.049 4.291 4.340 -0.001 0.000 0.232 304 R C 2.485 178.863 176.300 0.130 0.000 1.126 304 R CA 0.820 56.982 56.100 0.102 0.000 0.963 304 R CB -0.212 30.148 30.300 0.101 0.000 0.858 304 R HN 0.189 nan 8.270 nan 0.000 0.435 305 L N 0.377 121.670 121.223 0.117 0.000 2.141 305 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 305 L C 2.291 179.229 176.870 0.113 0.000 1.094 305 L CA 1.052 55.964 54.840 0.121 0.000 0.763 305 L CB -0.330 41.758 42.059 0.048 0.000 0.908 305 L HN 0.209 nan 8.230 nan 0.000 0.437 306 I N -0.138 120.489 120.570 0.094 0.000 2.315 306 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 306 I C 1.980 178.173 176.117 0.127 0.000 1.117 306 I CA 1.114 62.470 61.300 0.094 0.000 1.404 306 I CB -0.245 37.793 38.000 0.064 0.000 1.071 306 I HN 0.209 nan 8.210 nan 0.000 0.419 307 D N 0.854 121.332 120.400 0.131 0.000 2.144 307 D HA -0.136 4.504 4.640 -0.001 0.000 0.199 307 D C 2.313 178.798 176.300 0.309 0.000 0.984 307 D CA 1.133 55.255 54.000 0.202 0.000 0.834 307 D CB -0.173 40.772 40.800 0.241 0.000 0.955 307 D HN 0.234 nan 8.370 nan 0.000 0.465 308 L N -0.119 121.257 121.223 0.255 0.000 2.017 308 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 308 L C 2.407 179.417 176.870 0.234 0.000 1.073 308 L CA 0.705 55.700 54.840 0.259 0.000 0.745 308 L CB -0.362 41.857 42.059 0.268 0.000 0.894 308 L HN -0.003 nan 8.230 nan 0.000 0.432 309 V N -0.811 119.220 119.914 0.196 0.000 2.358 309 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 309 V C 2.194 178.365 176.094 0.129 0.000 1.047 309 V CA 1.716 64.108 62.300 0.153 0.000 1.035 309 V CB -0.609 31.287 31.823 0.122 0.000 0.658 309 V HN 0.308 nan 8.190 nan 0.000 0.452 310 F N 0.217 120.144 119.950 -0.037 0.000 2.134 310 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 310 F C 1.851 177.517 175.800 -0.224 0.000 1.097 310 F CA 1.606 59.497 58.000 -0.182 0.000 1.264 310 F CB -0.168 38.629 39.000 -0.339 0.000 1.001 310 F HN 0.196 nan 8.300 nan 0.000 0.479 311 Y N 1.245 121.689 120.300 0.241 0.000 2.496 311 Y HA 0.186 4.735 4.550 -0.001 0.000 0.313 311 Y C 0.691 176.624 175.900 0.056 0.000 1.184 311 Y CA -0.433 57.746 58.100 0.131 0.000 1.275 311 Y CB -1.089 37.481 38.460 0.183 0.000 1.103 311 Y HN 0.034 nan 8.280 nan 0.000 0.513 312 K N -0.595 119.879 120.400 0.122 0.000 3.035 312 K HA -0.277 4.042 4.320 -0.001 0.000 0.262 312 K C 0.949 177.622 176.600 0.122 0.000 1.024 312 K CA 0.245 56.589 56.287 0.095 0.000 0.748 312 K CB -0.537 31.994 32.500 0.052 0.000 1.247 312 K HN 0.251 nan 8.250 nan 0.000 0.482 313 R N -0.295 120.299 120.500 0.157 0.000 2.161 313 R HA 0.074 4.413 4.340 -0.001 0.000 0.213 313 R C 0.873 177.258 176.300 0.142 0.000 1.055 313 R CA 0.851 57.032 56.100 0.136 0.000 0.996 313 R CB 0.285 30.675 30.300 0.150 0.000 0.901 313 R HN 0.154 nan 8.270 nan 0.000 0.456 314 V N 0.342 120.363 119.914 0.179 0.000 3.049 314 V HA 0.262 4.381 4.120 -0.001 0.000 0.309 314 V C -1.392 174.834 176.094 0.219 0.000 1.148 314 V CA -1.280 61.154 62.300 0.224 0.000 0.990 314 V CB 2.765 34.764 31.823 0.293 0.000 1.039 314 V HN -0.081 nan 8.190 nan 0.000 0.430 315 D N 3.085 123.664 120.400 0.299 0.000 2.375 315 D HA 0.456 5.095 4.640 -0.001 0.000 0.259 315 D C -1.591 174.923 176.300 0.356 0.000 1.235 315 D CA -1.627 52.541 54.000 0.279 0.000 0.924 315 D CB 2.214 43.182 40.800 0.281 0.000 1.143 315 D HN 0.293 nan 8.370 nan 0.000 0.529 316 P HA -0.090 nan 4.420 nan 0.000 0.233 316 P C 1.094 178.488 177.300 0.157 0.000 1.167 316 P CA 0.379 63.584 63.100 0.175 0.000 0.770 316 P CB 0.216 31.947 31.700 0.052 0.000 0.837 317 S N 0.686 116.459 115.700 0.121 0.000 2.419 317 S HA -0.141 4.329 4.470 -0.001 0.000 0.235 317 S C 1.796 176.416 174.600 0.033 0.000 1.019 317 S CA 0.843 59.077 58.200 0.055 0.000 0.982 317 S CB -0.853 62.362 63.200 0.025 0.000 0.789 317 S HN 0.072 nan 8.310 nan 0.000 0.490 318 K N 1.314 121.749 120.400 0.058 0.000 2.442 318 K HA 0.174 4.493 4.320 -0.001 0.000 0.198 318 K C 1.722 178.354 176.600 0.053 0.000 1.044 318 K CA 0.480 56.742 56.287 -0.042 0.000 0.948 318 K CB -0.571 31.778 32.500 -0.252 0.000 0.762 318 K HN 0.504 nan 8.250 nan 0.000 0.472 319 L N 0.470 121.768 121.223 0.125 0.000 2.270 319 L HA -0.008 4.332 4.340 -0.001 0.000 0.210 319 L C 0.625 177.521 176.870 0.044 0.000 1.104 319 L CA 0.137 55.039 54.840 0.103 0.000 0.804 319 L CB 0.003 42.115 42.059 0.088 0.000 0.937 319 L HN -0.234 nan 8.230 nan 0.000 0.450 320 V N 0.970 120.894 119.914 0.017 0.000 2.370 320 V HA 0.004 4.124 4.120 -0.001 0.000 0.257 320 V C 1.364 177.431 176.094 -0.044 0.000 1.064 320 V CA 0.556 62.851 62.300 -0.009 0.000 0.975 320 V CB 0.318 32.126 31.823 -0.025 0.000 1.067 320 V HN 0.396 nan 8.190 nan 0.000 0.485 321 T N 0.327 114.873 114.554 -0.014 0.000 3.044 321 T HA 0.183 4.532 4.350 -0.001 0.000 0.250 321 T C 0.344 174.807 174.700 -0.395 0.000 1.081 321 T CA 0.245 62.268 62.100 -0.130 0.000 1.040 321 T CB -0.065 68.785 68.868 -0.030 0.000 0.962 321 T HN 0.653 nan 8.240 nan 0.000 0.506 322 H N -0.106 118.846 119.070 -0.197 0.000 2.877 322 H HA 0.675 5.231 4.556 -0.001 0.000 0.347 322 H C -1.422 173.606 175.328 -0.499 0.000 1.042 322 H CA -0.722 55.101 56.048 -0.375 0.000 1.276 322 H CB 1.966 31.493 29.762 -0.392 0.000 1.681 322 H HN 0.025 nan 8.280 nan 0.000 0.521 323 V N 4.157 123.780 119.914 -0.484 0.000 2.540 323 V HA 0.481 4.600 4.120 -0.001 0.000 0.302 323 V C -0.859 174.928 176.094 -0.512 0.000 1.035 323 V CA -0.691 61.378 62.300 -0.385 0.000 0.873 323 V CB 0.997 32.711 31.823 -0.181 0.000 0.992 323 V HN 0.501 nan 8.190 nan 0.000 0.428 324 F N 2.747 122.701 119.950 0.006 0.000 2.579 324 F HA 0.818 5.344 4.527 -0.001 0.000 0.324 324 F C 0.139 175.934 175.800 -0.008 0.000 1.058 324 F CA -1.118 56.879 58.000 -0.005 0.000 0.944 324 F CB 2.018 41.004 39.000 -0.023 0.000 1.245 324 F HN 0.250 nan 8.300 nan 0.000 0.477 325 R N 0.302 120.929 120.500 0.211 0.000 2.534 325 R HA 0.741 5.080 4.340 -0.001 0.000 0.301 325 R C -0.658 175.696 176.300 0.091 0.000 0.961 325 R CA -0.509 55.660 56.100 0.114 0.000 0.871 325 R CB 1.628 31.976 30.300 0.080 0.000 1.170 325 R HN 0.962 nan 8.270 nan 0.000 0.446 326 G N 2.139 110.988 108.800 0.082 0.000 2.770 326 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.686 326 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.686 326 G C -0.087 174.872 174.900 0.099 0.000 1.180 326 G CA -0.568 44.583 45.100 0.084 0.000 0.767 326 G HN 0.529 nan 8.290 nan 0.000 0.646 327 F N 0.736 120.675 119.950 -0.019 0.000 2.154 327 F HA -0.085 4.442 4.527 -0.001 0.000 0.301 327 F C 2.344 178.161 175.800 0.028 0.000 1.087 327 F CA 2.483 60.486 58.000 0.005 0.000 1.274 327 F CB 0.217 39.202 39.000 -0.026 0.000 1.009 327 F HN 0.580 nan 8.300 nan 0.000 0.485 328 D N -0.297 120.156 120.400 0.089 0.000 2.218 328 D HA -0.170 4.469 4.640 -0.001 0.000 0.204 328 D C 1.582 177.882 176.300 -0.001 0.000 0.976 328 D CA 0.814 54.811 54.000 -0.005 0.000 0.853 328 D CB -0.357 40.396 40.800 -0.079 0.000 0.939 328 D HN 0.346 nan 8.370 nan 0.000 0.481 329 N N 0.873 119.518 118.700 -0.093 0.000 2.512 329 N HA -0.023 4.717 4.740 -0.001 0.000 0.183 329 N C 1.930 177.243 175.510 -0.328 0.000 1.073 329 N CA 0.022 52.932 53.050 -0.234 0.000 0.911 329 N CB 0.060 38.416 38.487 -0.218 0.000 0.964 329 N HN 0.353 nan 8.380 nan 0.000 0.447 330 I N 1.062 121.414 120.570 -0.364 0.000 2.208 330 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 330 I C 2.420 178.018 176.117 -0.864 0.000 1.097 330 I CA 1.220 62.109 61.300 -0.685 0.000 1.363 330 I CB -0.156 37.285 38.000 -0.932 0.000 1.051 330 I HN 0.227 nan 8.210 nan 0.000 0.413 331 E N 1.472 121.153 120.200 -0.865 0.000 2.077 331 E HA -0.292 4.057 4.350 -0.001 0.000 0.193 331 E C 2.248 178.627 176.600 -0.368 0.000 0.989 331 E CA 1.378 57.209 56.400 -0.948 0.000 0.800 331 E CB 0.019 29.443 29.700 -0.460 0.000 0.746 331 E HN 0.337 nan 8.360 nan 0.000 0.452 332 K N 0.094 120.301 120.400 -0.322 0.000 2.026 332 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 332 K C 2.086 178.523 176.600 -0.272 0.000 1.048 332 K CA 1.237 57.339 56.287 -0.308 0.000 0.929 332 K CB -0.228 31.971 32.500 -0.501 0.000 0.713 332 K HN 0.163 nan 8.250 nan 0.000 0.439 333 A N 0.609 123.255 122.820 -0.290 0.000 1.933 333 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 333 A C 1.991 179.556 177.584 -0.032 0.000 1.175 333 A CA 1.344 53.344 52.037 -0.061 0.000 0.628 333 A CB -0.777 18.234 19.000 0.018 0.000 0.814 333 A HN 0.524 nan 8.150 nan 0.000 0.444 334 F N 0.050 119.869 119.950 -0.219 0.000 2.075 334 F HA -0.184 4.342 4.527 -0.001 0.000 0.297 334 F C 2.283 178.080 175.800 -0.005 0.000 1.113 334 F CA 2.008 59.960 58.000 -0.080 0.000 1.218 334 F CB -0.185 38.768 39.000 -0.079 0.000 0.984 334 F HN 0.091 nan 8.300 nan 0.000 0.472 335 M N -0.242 119.411 119.600 0.090 0.000 2.149 335 M HA -0.173 4.306 4.480 -0.001 0.000 0.261 335 M C 2.273 178.516 176.300 -0.095 0.000 1.064 335 M CA 1.281 56.590 55.300 0.016 0.000 1.102 335 M CB -1.646 30.994 32.600 0.065 0.000 1.369 335 M HN 0.336 nan 8.290 nan 0.000 0.408 336 L N -0.014 121.154 121.223 -0.092 0.000 2.083 336 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 336 L C 2.365 179.152 176.870 -0.137 0.000 1.083 336 L CA 1.595 56.374 54.840 -0.102 0.000 0.752 336 L CB -0.593 41.420 42.059 -0.076 0.000 0.899 336 L HN 0.228 nan 8.230 nan 0.000 0.433 337 M N -1.253 118.247 119.600 -0.168 0.000 2.394 337 M HA -0.122 4.357 4.480 -0.001 0.000 0.264 337 M C 2.006 178.174 176.300 -0.221 0.000 1.073 337 M CA 1.414 56.601 55.300 -0.189 0.000 1.111 337 M CB -0.371 32.104 32.600 -0.209 0.000 1.401 337 M HN 0.078 nan 8.290 nan 0.000 0.448 338 K N 0.668 120.908 120.400 -0.266 0.000 1.995 338 K HA -0.061 4.258 4.320 -0.001 0.000 0.207 338 K C -0.266 176.219 176.600 -0.191 0.000 1.041 338 K CA 1.580 57.707 56.287 -0.266 0.000 0.942 338 K CB -0.489 31.815 32.500 -0.327 0.000 0.731 338 K HN 0.509 nan 8.250 nan 0.000 0.439 339 D N 2.268 122.574 120.400 -0.157 0.000 2.713 339 D HA 0.038 4.677 4.640 -0.001 0.000 0.229 339 D C -0.490 175.756 176.300 -0.089 0.000 1.136 339 D CA -0.260 53.673 54.000 -0.113 0.000 1.010 339 D CB 0.094 40.839 40.800 -0.091 0.000 1.084 339 D HN -0.218 nan 8.370 nan 0.000 0.495 340 K N 3.200 123.548 120.400 -0.087 0.000 2.272 340 K HA -0.011 4.309 4.320 -0.001 0.000 0.259 340 K C -1.836 174.737 176.600 -0.046 0.000 1.280 340 K CA -0.367 55.880 56.287 -0.067 0.000 1.275 340 K CB -0.371 32.099 32.500 -0.050 0.000 0.800 340 K HN 0.502 nan 8.250 nan 0.000 0.484 341 P HA 0.077 nan 4.420 nan 0.000 0.275 341 P C 0.498 177.798 177.300 -0.000 0.000 1.227 341 P CA -0.300 62.788 63.100 -0.021 0.000 0.781 341 P CB 0.907 32.595 31.700 -0.019 0.000 0.906 342 K N 1.610 122.015 120.400 0.008 0.000 2.442 342 K HA -0.162 4.158 4.320 -0.001 0.000 0.200 342 K C 0.940 177.559 176.600 0.030 0.000 1.045 342 K CA 1.539 57.834 56.287 0.014 0.000 0.937 342 K CB -0.033 32.471 32.500 0.007 0.000 0.757 342 K HN 0.531 nan 8.250 nan 0.000 0.474 343 D N -0.041 120.392 120.400 0.055 0.000 2.424 343 D HA -0.020 4.619 4.640 -0.001 0.000 0.220 343 D C -0.088 176.315 176.300 0.172 0.000 1.150 343 D CA -0.322 53.730 54.000 0.085 0.000 0.831 343 D CB 0.071 40.920 40.800 0.081 0.000 0.981 343 D HN 0.042 nan 8.370 nan 0.000 0.500 344 L N 0.538 121.835 121.223 0.124 0.000 2.309 344 L HA 0.439 4.779 4.340 -0.001 0.000 0.282 344 L C 0.194 177.105 176.870 0.068 0.000 1.036 344 L CA -0.484 54.428 54.840 0.119 0.000 0.806 344 L CB 1.673 43.683 42.059 -0.081 0.000 1.220 344 L HN -0.121 nan 8.230 nan 0.000 0.429 345 I N 1.626 122.248 120.570 0.087 0.000 3.632 345 I HA 0.314 4.483 4.170 -0.001 0.000 0.246 345 I C -0.304 175.833 176.117 0.033 0.000 1.125 345 I CA -0.245 61.088 61.300 0.054 0.000 1.519 345 I CB 0.392 38.430 38.000 0.064 0.000 1.555 345 I HN 0.497 nan 8.210 nan 0.000 0.452 346 K N 2.170 122.600 120.400 0.049 0.000 2.588 346 K HA 0.386 4.705 4.320 -0.001 0.000 0.250 346 K C -2.887 173.735 176.600 0.036 0.000 0.972 346 K CA -1.893 54.408 56.287 0.022 0.000 0.821 346 K CB 2.102 34.609 32.500 0.011 0.000 1.249 346 K HN -0.188 nan 8.250 nan 0.000 0.442 347 P HA 0.378 nan 4.420 nan 0.000 0.290 347 P C -0.982 176.331 177.300 0.022 0.000 1.275 347 P CA -0.649 62.462 63.100 0.019 0.000 0.841 347 P CB 1.721 33.447 31.700 0.043 0.000 1.042 348 V N 2.507 122.417 119.914 -0.007 0.000 2.789 348 V HA 0.363 4.482 4.120 -0.001 0.000 0.311 348 V C -0.131 175.988 176.094 0.042 0.000 1.073 348 V CA -0.802 61.505 62.300 0.012 0.000 0.921 348 V CB 2.566 34.384 31.823 -0.009 0.000 1.009 348 V HN 0.257 nan 8.190 nan 0.000 0.426 349 V N 5.156 125.105 119.914 0.059 0.000 2.407 349 V HA 0.487 4.607 4.120 -0.001 0.000 0.291 349 V C -0.219 175.907 176.094 0.054 0.000 1.018 349 V CA -0.373 61.975 62.300 0.080 0.000 0.842 349 V CB 1.605 33.436 31.823 0.014 0.000 0.996 349 V HN 0.658 nan 8.190 nan 0.000 0.426 350 I N 5.649 126.256 120.570 0.063 0.000 2.325 350 I HA 0.252 4.421 4.170 -0.001 0.000 0.291 350 I C 0.921 177.081 176.117 0.071 0.000 1.019 350 I CA -0.149 61.185 61.300 0.057 0.000 1.302 350 I CB 1.467 39.493 38.000 0.044 0.000 1.401 350 I HN 0.583 nan 8.210 nan 0.000 0.485 351 L N 5.767 127.040 121.223 0.083 0.000 2.354 351 L HA 0.338 4.677 4.340 -0.001 0.000 0.212 351 L C 0.933 177.855 176.870 0.086 0.000 1.091 351 L CA 0.345 55.251 54.840 0.110 0.000 0.828 351 L CB -0.112 42.043 42.059 0.161 0.000 0.973 351 L HN 0.736 nan 8.230 nan 0.000 0.461 352 A N 0.000 122.860 122.820 0.067 0.000 2.254 352 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 352 A CA 0.000 52.067 52.037 0.049 0.000 0.836 352 A CB 0.000 19.026 19.000 0.044 0.000 0.831 352 A HN 0.000 nan 8.150 nan 0.000 0.486