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 3ggd_1_A DATA FIRST_RESID 2 DATA SEQUENCE EKLSAIKKPD INVADAWEQY WNKTLVNSTP VLWDANVERA VVVDLPRFEL DATA SEQUENCE LFNPELPLID FACGNGTQTK FLSQFFPRVI GLDVSKSALE IAAKENTAAN DATA SEQUENCE ISYRLLDGLV PEQAAQIHSE IGDANIYXRT GFHHIPVEKR ELLGQSLRIL DATA SEQUENCE LGKQGAXYLI ELGTGCIDFF NSLLEKYGQL PYELLLVXEH GIRPGIFTAE DATA SEQUENCE DIELYFPDFE ILSQGEGLFQ SIHKLPDGNY ATPPAFWAVI KHR 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.608 176.600 0.013 0.000 1.382 2 E CA 0.000 56.405 56.400 0.008 0.000 0.976 2 E CB 0.000 29.703 29.700 0.005 0.000 0.812 3 K N 0.618 121.029 120.400 0.018 0.000 2.401 3 K HA 0.436 4.754 4.320 -0.002 0.000 0.278 3 K C -0.044 176.574 176.600 0.030 0.000 1.018 3 K CA -0.167 56.136 56.287 0.028 0.000 0.981 3 K CB 0.002 32.518 32.500 0.026 0.000 0.933 3 K HN 0.488 nan 8.250 nan 0.000 0.477 4 L N 2.387 123.638 121.223 0.046 0.000 2.426 4 L HA 0.064 4.402 4.340 -0.002 0.000 0.271 4 L C 0.544 177.445 176.870 0.053 0.000 1.169 4 L CA 0.049 54.918 54.840 0.049 0.000 0.836 4 L CB 1.333 43.439 42.059 0.078 0.000 1.112 4 L HN 0.596 nan 8.230 nan 0.000 0.465 5 S N 1.211 116.937 115.700 0.043 0.000 2.509 5 S HA 0.556 5.025 4.470 -0.002 0.000 0.297 5 S C 0.707 175.338 174.600 0.051 0.000 1.118 5 S CA -0.098 58.126 58.200 0.041 0.000 1.074 5 S CB 1.830 65.046 63.200 0.027 0.000 1.038 5 S HN 0.675 nan 8.310 nan 0.000 0.498 6 A N 4.549 127.398 122.820 0.048 0.000 1.874 6 A HA 0.243 4.562 4.320 -0.002 0.000 0.214 6 A C 2.186 179.793 177.584 0.038 0.000 1.189 6 A CA 1.640 53.707 52.037 0.050 0.000 0.615 6 A CB -1.406 17.618 19.000 0.040 0.000 0.830 6 A HN 1.200 nan 8.150 nan 0.000 0.443 7 I N -0.212 120.375 120.570 0.027 0.000 2.490 7 I HA 0.466 4.635 4.170 -0.002 0.000 0.234 7 I C 1.757 177.887 176.117 0.022 0.000 1.066 7 I CA 1.525 62.837 61.300 0.020 0.000 1.405 7 I CB -1.861 36.145 38.000 0.012 0.000 1.191 7 I HN 0.579 nan 8.210 nan 0.000 0.433 8 K N 2.531 122.942 120.400 0.018 0.000 2.489 8 K HA 0.448 4.767 4.320 -0.002 0.000 0.278 8 K C 0.061 176.672 176.600 0.018 0.000 1.000 8 K CA 0.192 56.488 56.287 0.015 0.000 1.012 8 K CB -0.480 32.027 32.500 0.011 0.000 0.903 8 K HN 0.784 nan 8.250 nan 0.000 0.485 9 K N 1.785 122.194 120.400 0.015 0.000 2.551 9 K HA 0.467 4.785 4.320 -0.002 0.000 0.269 9 K C -2.791 173.812 176.600 0.005 0.000 0.949 9 K CA -1.811 54.484 56.287 0.012 0.000 0.849 9 K CB 1.449 33.963 32.500 0.022 0.000 1.411 9 K HN 0.566 nan 8.250 nan 0.000 0.432 10 P HA 0.112 nan 4.420 nan 0.000 0.271 10 P C -0.744 176.555 177.300 -0.001 0.000 1.216 10 P CA -0.138 62.957 63.100 -0.008 0.000 0.776 10 P CB 0.395 32.082 31.700 -0.023 0.000 0.881 11 D N 2.351 122.752 120.400 0.002 0.000 2.317 11 D HA 0.286 4.925 4.640 -0.002 0.000 0.252 11 D C -0.241 176.064 176.300 0.009 0.000 1.174 11 D CA -0.143 53.863 54.000 0.009 0.000 0.866 11 D CB -0.037 40.768 40.800 0.009 0.000 1.127 11 D HN 0.311 nan 8.370 nan 0.000 0.467 12 I N 0.256 120.836 120.570 0.016 0.000 3.042 12 I HA 0.480 4.649 4.170 -0.002 0.000 0.310 12 I C -0.389 175.748 176.117 0.034 0.000 1.117 12 I CA -1.224 60.087 61.300 0.018 0.000 1.003 12 I CB 1.977 39.981 38.000 0.006 0.000 1.228 12 I HN 0.093 nan 8.210 nan 0.000 0.443 13 N N 2.668 121.390 118.700 0.038 0.000 2.437 13 N HA 0.195 4.934 4.740 -0.002 0.000 0.243 13 N C 0.647 176.205 175.510 0.080 0.000 1.041 13 N CA -0.119 52.963 53.050 0.053 0.000 0.940 13 N CB 1.776 40.291 38.487 0.047 0.000 1.133 13 N HN 0.659 nan 8.380 nan 0.000 0.506 14 V N 4.199 124.180 119.914 0.111 0.000 2.287 14 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 14 V C 2.406 178.661 176.094 0.269 0.000 1.053 14 V CA 2.351 64.773 62.300 0.203 0.000 1.027 14 V CB -0.923 31.022 31.823 0.203 0.000 0.646 14 V HN 0.784 nan 8.190 nan 0.000 0.447 15 A N 0.013 122.938 122.820 0.176 0.000 1.883 15 A HA -0.278 4.040 4.320 -0.002 0.000 0.217 15 A C 2.002 179.688 177.584 0.171 0.000 1.186 15 A CA 2.216 54.352 52.037 0.164 0.000 0.624 15 A CB -0.738 18.318 19.000 0.093 0.000 0.822 15 A HN 0.545 nan 8.150 nan 0.000 0.444 16 D N -0.048 120.423 120.400 0.118 0.000 2.117 16 D HA -0.046 4.593 4.640 -0.002 0.000 0.197 16 D C 2.249 178.598 176.300 0.082 0.000 0.987 16 D CA 1.588 55.643 54.000 0.091 0.000 0.829 16 D CB -0.498 40.340 40.800 0.063 0.000 0.961 16 D HN 0.425 nan 8.370 nan 0.000 0.460 17 A N 0.041 122.898 122.820 0.061 0.000 1.877 17 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 17 A C 2.177 179.688 177.584 -0.122 0.000 1.186 17 A CA 1.215 53.227 52.037 -0.042 0.000 0.620 17 A CB -1.211 17.717 19.000 -0.119 0.000 0.822 17 A HN 0.295 nan 8.150 nan 0.000 0.443 18 W N -0.332 120.980 121.300 0.019 0.000 2.381 18 W HA -0.062 4.597 4.660 -0.002 0.000 0.301 18 W C 2.318 178.945 176.519 0.179 0.000 1.205 18 W CA 1.314 58.697 57.345 0.064 0.000 1.285 18 W CB -0.086 29.428 29.460 0.090 0.000 1.133 18 W HN 0.473 nan 8.180 nan 0.000 0.521 19 E N 0.528 120.933 120.200 0.342 0.000 2.106 19 E HA -0.256 4.093 4.350 -0.002 0.000 0.192 19 E C 2.019 178.692 176.600 0.123 0.000 0.984 19 E CA 1.730 58.282 56.400 0.253 0.000 0.806 19 E CB -0.521 29.275 29.700 0.160 0.000 0.750 19 E HN 0.346 nan 8.360 nan 0.000 0.458 20 Q N -1.207 118.599 119.800 0.010 0.000 2.084 20 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 20 Q C 2.014 177.765 176.000 -0.415 0.000 0.978 20 Q CA 1.660 57.392 55.803 -0.119 0.000 0.844 20 Q CB -0.345 28.366 28.738 -0.045 0.000 0.898 20 Q HN 0.510 nan 8.270 nan 0.000 0.426 21 Y N -0.671 119.156 120.300 -0.788 0.000 2.145 21 Y HA -0.248 4.300 4.550 -0.002 0.000 0.286 21 Y C 1.497 177.199 175.900 -0.329 0.000 1.145 21 Y CA 1.986 59.554 58.100 -0.886 0.000 1.148 21 Y CB -0.657 37.335 38.460 -0.780 0.000 0.981 21 Y HN 0.191 nan 8.280 nan 0.000 0.507 22 W N 0.900 122.136 121.300 -0.107 0.000 2.388 22 W HA -0.153 4.507 4.660 -0.001 0.000 0.294 22 W C 2.653 179.075 176.519 -0.162 0.000 1.212 22 W CA 1.098 58.375 57.345 -0.113 0.000 1.271 22 W CB -0.423 29.109 29.460 0.121 0.000 1.126 22 W HN 0.131 nan 8.180 nan 0.000 0.535 23 N N 1.223 119.987 118.700 0.108 0.000 2.188 23 N HA -0.217 4.522 4.740 -0.002 0.000 0.184 23 N C 1.853 177.346 175.510 -0.028 0.000 1.018 23 N CA 1.273 54.347 53.050 0.040 0.000 0.858 23 N CB -0.244 38.263 38.487 0.032 0.000 0.989 23 N HN 0.184 nan 8.380 nan 0.000 0.426 24 K N 0.335 120.673 120.400 -0.103 0.000 2.057 24 K HA -0.093 4.226 4.320 -0.002 0.000 0.207 24 K C 1.695 178.208 176.600 -0.145 0.000 1.049 24 K CA 1.556 57.782 56.287 -0.103 0.000 0.931 24 K CB -0.120 32.331 32.500 -0.082 0.000 0.714 24 K HN 0.094 nan 8.250 nan 0.000 0.440 25 T N 2.269 116.658 114.554 -0.276 0.000 2.708 25 T HA -0.171 4.178 4.350 -0.002 0.000 0.266 25 T C 1.743 176.418 174.700 -0.042 0.000 1.037 25 T CA 1.369 63.332 62.100 -0.229 0.000 1.146 25 T CB -0.265 68.365 68.868 -0.396 0.000 0.865 25 T HN 0.200 nan 8.240 nan 0.000 0.435 26 L N 1.478 122.715 121.223 0.023 0.000 1.989 26 L HA -0.054 4.285 4.340 -0.002 0.000 0.211 26 L C 2.462 179.337 176.870 0.008 0.000 1.071 26 L CA 1.639 56.498 54.840 0.033 0.000 0.749 26 L CB -0.913 41.169 42.059 0.038 0.000 0.890 26 L HN 0.085 nan 8.230 nan 0.000 0.431 27 V N 0.466 120.379 119.914 -0.002 0.000 2.343 27 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 27 V C 1.949 178.042 176.094 -0.002 0.000 1.051 27 V CA 2.168 64.467 62.300 -0.001 0.000 1.036 27 V CB -0.750 31.072 31.823 -0.000 0.000 0.654 27 V HN 0.583 nan 8.190 nan 0.000 0.451 28 N N -1.206 117.487 118.700 -0.010 0.000 2.205 28 N HA 0.071 4.810 4.740 -0.002 0.000 0.201 28 N C 0.441 175.951 175.510 -0.000 0.000 1.128 28 N CA 0.546 53.594 53.050 -0.003 0.000 0.867 28 N CB 0.888 39.372 38.487 -0.004 0.000 0.996 28 N HN 0.363 nan 8.380 nan 0.000 0.503 29 S N 0.914 116.610 115.700 -0.005 0.000 3.628 29 S HA -0.133 4.335 4.470 -0.002 0.000 0.373 29 S C 0.396 174.997 174.600 0.002 0.000 0.968 29 S CA 0.764 58.966 58.200 0.004 0.000 1.215 29 S CB -1.770 61.438 63.200 0.014 0.000 0.912 29 S HN 0.601 nan 8.310 nan 0.000 0.495 30 T N -0.657 113.878 114.554 -0.031 0.000 2.927 30 T HA 0.684 5.033 4.350 -0.002 0.000 0.281 30 T C -2.476 172.187 174.700 -0.061 0.000 0.998 30 T CA -2.073 60.010 62.100 -0.029 0.000 1.019 30 T CB 0.846 69.676 68.868 -0.064 0.000 1.061 30 T HN 0.023 nan 8.240 nan 0.000 0.518 31 P HA 0.384 nan 4.420 nan 0.000 0.272 31 P C -1.118 176.081 177.300 -0.169 0.000 1.223 31 P CA -0.572 62.491 63.100 -0.061 0.000 0.784 31 P CB 0.426 32.132 31.700 0.010 0.000 0.923 32 V N 3.931 123.715 119.914 -0.218 0.000 2.349 32 V HA 0.065 4.184 4.120 -0.002 0.000 0.284 32 V C 1.429 177.174 176.094 -0.582 0.000 1.014 32 V CA -0.444 61.564 62.300 -0.488 0.000 0.826 32 V CB 1.008 32.572 31.823 -0.431 0.000 1.009 32 V HN 0.522 nan 8.190 nan 0.000 0.431 33 L N 5.404 126.268 121.223 -0.599 0.000 2.021 33 L HA -0.133 4.206 4.340 -0.002 0.000 0.215 33 L C 1.860 178.732 176.870 0.002 0.000 1.074 33 L CA 2.653 57.380 54.840 -0.188 0.000 0.760 33 L CB -0.337 41.724 42.059 0.004 0.000 0.889 33 L HN 0.871 nan 8.230 nan 0.000 0.433 34 W N -2.180 119.271 121.300 0.252 0.000 3.290 34 W HA 0.271 4.929 4.660 -0.003 0.000 0.287 34 W C 0.751 177.391 176.519 0.202 0.000 1.288 34 W CA -0.361 57.185 57.345 0.335 0.000 1.725 34 W CB -0.965 28.789 29.460 0.490 0.000 1.103 34 W HN 0.117 nan 8.180 nan 0.000 0.670 35 D N 2.040 122.410 120.400 -0.050 0.000 2.845 35 D HA 0.308 4.947 4.640 -0.002 0.000 0.235 35 D C 0.394 176.706 176.300 0.020 0.000 1.158 35 D CA -0.139 53.899 54.000 0.064 0.000 0.990 35 D CB -0.349 40.441 40.800 -0.016 0.000 1.094 35 D HN 0.130 nan 8.370 nan 0.000 0.486 36 A N 2.263 125.080 122.820 -0.004 0.000 2.386 36 A HA 0.239 4.558 4.320 -0.002 0.000 0.248 36 A C 0.818 178.356 177.584 -0.076 0.000 1.082 36 A CA -0.724 51.244 52.037 -0.115 0.000 0.789 36 A CB 0.203 19.077 19.000 -0.210 0.000 1.025 36 A HN 0.621 nan 8.150 nan 0.000 0.490 37 N N 1.262 119.902 118.700 -0.099 0.000 2.395 37 N HA -0.024 4.715 4.740 -0.002 0.000 0.246 37 N C 1.251 176.705 175.510 -0.093 0.000 1.246 37 N CA 0.383 53.396 53.050 -0.063 0.000 0.879 37 N CB 0.623 39.079 38.487 -0.051 0.000 1.098 37 N HN 0.813 nan 8.380 nan 0.000 0.444 38 V N -0.624 119.237 119.914 -0.087 0.000 2.453 38 V HA -0.272 3.847 4.120 -0.002 0.000 0.252 38 V C 1.718 177.654 176.094 -0.265 0.000 1.068 38 V CA 1.814 63.995 62.300 -0.198 0.000 1.070 38 V CB -1.027 30.662 31.823 -0.223 0.000 0.664 38 V HN 0.602 nan 8.190 nan 0.000 0.461 39 E N 0.715 120.813 120.200 -0.170 0.000 2.267 39 E HA -0.097 4.252 4.350 -0.002 0.000 0.197 39 E C 2.212 178.720 176.600 -0.153 0.000 0.998 39 E CA 1.265 57.575 56.400 -0.150 0.000 0.830 39 E CB -0.296 29.359 29.700 -0.074 0.000 0.751 39 E HN 0.664 nan 8.360 nan 0.000 0.491 40 R N -0.937 119.469 120.500 -0.157 0.000 2.397 40 R HA 0.424 4.763 4.340 -0.002 0.000 0.241 40 R C 0.646 176.834 176.300 -0.187 0.000 0.914 40 R CA 0.407 56.412 56.100 -0.158 0.000 1.071 40 R CB 0.942 31.138 30.300 -0.174 0.000 1.116 40 R HN 0.098 nan 8.270 nan 0.000 0.524 41 A N 0.032 122.737 122.820 -0.193 0.000 2.290 41 A HA 0.130 4.448 4.320 -0.002 0.000 0.204 41 A C 1.278 178.774 177.584 -0.148 0.000 2.001 41 A CA -0.225 51.720 52.037 -0.153 0.000 1.643 41 A CB -0.713 18.226 19.000 -0.102 0.000 1.293 41 A HN -0.036 nan 8.150 nan 0.000 0.474 42 V N 0.668 120.470 119.914 -0.186 0.000 2.568 42 V HA -0.159 3.960 4.120 -0.002 0.000 0.253 42 V C 2.283 178.045 176.094 -0.552 0.000 1.072 42 V CA 2.399 64.526 62.300 -0.290 0.000 1.084 42 V CB -0.279 31.314 31.823 -0.383 0.000 0.676 42 V HN 0.370 nan 8.190 nan 0.000 0.469 43 V N -0.468 119.031 119.914 -0.692 0.000 2.407 43 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 43 V C 2.417 178.303 176.094 -0.346 0.000 1.055 43 V CA 2.063 64.019 62.300 -0.573 0.000 1.049 43 V CB -0.198 31.366 31.823 -0.432 0.000 0.662 43 V HN 0.477 nan 8.190 nan 0.000 0.455 44 V N -0.033 119.713 119.914 -0.281 0.000 2.453 44 V HA -0.179 3.940 4.120 -0.002 0.000 0.247 44 V C 2.204 178.127 176.094 -0.286 0.000 1.048 44 V CA 1.900 64.063 62.300 -0.229 0.000 1.049 44 V CB -0.577 31.146 31.823 -0.167 0.000 0.672 44 V HN 0.570 nan 8.190 nan 0.000 0.457 45 D N 0.017 120.256 120.400 -0.267 0.000 2.117 45 D HA -0.127 4.512 4.640 -0.002 0.000 0.198 45 D C 2.023 177.968 176.300 -0.592 0.000 0.982 45 D CA 0.955 54.736 54.000 -0.365 0.000 0.828 45 D CB -0.213 40.567 40.800 -0.033 0.000 0.967 45 D HN 0.312 nan 8.370 nan 0.000 0.464 46 L N 1.430 122.297 121.223 -0.594 0.000 2.042 46 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 46 L C -1.034 175.282 176.870 -0.924 0.000 1.076 46 L CA 1.978 56.223 54.840 -0.992 0.000 0.749 46 L CB -1.495 40.167 42.059 -0.660 0.000 0.893 46 L HN -0.036 nan 8.230 nan 0.000 0.432 47 P HA -0.152 nan 4.420 nan 0.000 0.221 47 P C 1.269 178.339 177.300 -0.383 0.000 1.145 47 P CA 1.466 64.318 63.100 -0.413 0.000 0.795 47 P CB -0.125 31.408 31.700 -0.279 0.000 0.775 48 R N -1.413 118.809 120.500 -0.463 0.000 2.189 48 R HA 0.005 4.344 4.340 -0.002 0.000 0.218 48 R C 1.548 177.793 176.300 -0.092 0.000 1.074 48 R CA 1.233 57.144 56.100 -0.314 0.000 0.991 48 R CB -0.441 29.500 30.300 -0.599 0.000 0.883 48 R HN 0.389 nan 8.270 nan 0.000 0.457 49 F N -1.354 118.376 119.950 -0.366 0.000 2.880 49 F HA 0.288 4.814 4.527 -0.002 0.000 0.346 49 F C 1.516 177.070 175.800 -0.411 0.000 1.054 49 F CA -0.659 57.114 58.000 -0.379 0.000 1.151 49 F CB -0.132 38.482 39.000 -0.644 0.000 1.066 49 F HN -0.149 nan 8.300 nan 0.000 0.566 50 E N 2.165 121.978 120.200 -0.644 0.000 2.204 50 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 50 E C 1.473 178.013 176.600 -0.099 0.000 0.990 50 E CA 1.654 57.825 56.400 -0.382 0.000 0.821 50 E CB -0.540 28.887 29.700 -0.456 0.000 0.750 50 E HN 0.588 nan 8.360 nan 0.000 0.477 51 L N 0.487 121.669 121.223 -0.067 0.000 2.558 51 L HA 0.109 4.448 4.340 -0.002 0.000 0.225 51 L C 1.931 178.867 176.870 0.110 0.000 1.128 51 L CA 0.147 54.997 54.840 0.017 0.000 0.868 51 L CB -0.031 42.029 42.059 0.002 0.000 1.006 51 L HN 0.181 nan 8.230 nan 0.000 0.454 52 L N -1.716 119.615 121.223 0.181 0.000 2.556 52 L HA 0.195 4.534 4.340 -0.002 0.000 0.226 52 L C 0.149 177.315 176.870 0.493 0.000 1.089 52 L CA -0.153 54.868 54.840 0.301 0.000 0.864 52 L CB 0.226 42.486 42.059 0.333 0.000 1.067 52 L HN -0.003 nan 8.230 nan 0.000 0.477 53 F N 1.191 121.288 119.950 0.245 0.000 2.394 53 F HA 0.236 4.762 4.527 -0.002 0.000 0.340 53 F C 0.787 176.713 175.800 0.211 0.000 1.105 53 F CA -1.709 56.448 58.000 0.262 0.000 1.124 53 F CB 0.371 39.616 39.000 0.409 0.000 1.145 53 F HN -0.102 nan 8.300 nan 0.000 0.505 54 N N 5.794 124.667 118.700 0.289 0.000 2.431 54 N HA 0.129 4.868 4.740 -0.002 0.000 0.265 54 N C -1.908 173.750 175.510 0.247 0.000 1.184 54 N CA -1.778 51.394 53.050 0.204 0.000 0.943 54 N CB 1.038 39.595 38.487 0.117 0.000 1.080 54 N HN 0.181 nan 8.380 nan 0.000 0.477 55 P HA 0.048 nan 4.420 nan 0.000 0.236 55 P C 0.734 178.156 177.300 0.203 0.000 1.177 55 P CA 0.730 64.011 63.100 0.302 0.000 0.773 55 P CB 0.059 31.859 31.700 0.167 0.000 0.878 56 E N 0.594 120.872 120.200 0.130 0.000 2.409 56 E HA -0.030 4.319 4.350 -0.002 0.000 0.198 56 E C 1.113 177.757 176.600 0.073 0.000 1.024 56 E CA 0.587 57.037 56.400 0.085 0.000 0.861 56 E CB -0.819 28.915 29.700 0.057 0.000 0.788 56 E HN 0.302 nan 8.360 nan 0.000 0.521 57 L N 0.533 121.807 121.223 0.085 0.000 2.379 57 L HA 0.403 4.742 4.340 -0.002 0.000 0.269 57 L C -2.189 174.713 176.870 0.052 0.000 1.084 57 L CA -2.426 52.439 54.840 0.043 0.000 0.802 57 L CB 1.498 43.563 42.059 0.010 0.000 1.175 57 L HN 0.043 nan 8.230 nan 0.000 0.448 58 P HA 0.070 nan 4.420 nan 0.000 0.269 58 P C -0.939 176.350 177.300 -0.018 0.000 1.215 58 P CA -0.349 62.756 63.100 0.008 0.000 0.780 58 P CB 0.951 32.642 31.700 -0.016 0.000 0.898 59 L N 3.661 124.862 121.223 -0.037 0.000 2.287 59 L HA 0.448 4.787 4.340 -0.002 0.000 0.287 59 L C -0.542 176.295 176.870 -0.055 0.000 1.022 59 L CA -0.535 54.242 54.840 -0.105 0.000 0.814 59 L CB 0.360 42.237 42.059 -0.304 0.000 1.217 59 L HN 0.230 nan 8.230 nan 0.000 0.420 60 I N 4.377 124.939 120.570 -0.014 0.000 2.336 60 I HA 0.234 4.403 4.170 -0.002 0.000 0.292 60 I C -0.420 175.759 176.117 0.103 0.000 0.991 60 I CA -0.487 60.836 61.300 0.039 0.000 1.227 60 I CB 1.409 39.461 38.000 0.087 0.000 1.366 60 I HN 0.548 nan 8.210 nan 0.000 0.466 61 D N 7.188 127.652 120.400 0.106 0.000 2.441 61 D HA 0.101 4.739 4.640 -0.002 0.000 0.221 61 D C -0.841 175.535 176.300 0.127 0.000 1.156 61 D CA -0.253 53.869 54.000 0.204 0.000 0.896 61 D CB 0.306 41.227 40.800 0.201 0.000 1.028 61 D HN 0.151 nan 8.370 nan 0.000 0.509 62 F N 3.344 123.311 119.950 0.028 0.000 2.445 62 F HA 0.404 4.930 4.527 -0.002 0.000 0.359 62 F C 0.866 176.620 175.800 -0.078 0.000 1.101 62 F CA -0.157 57.815 58.000 -0.046 0.000 1.177 62 F CB 0.647 39.589 39.000 -0.097 0.000 1.110 62 F HN 0.537 nan 8.300 nan 0.000 0.522 63 A N 3.571 126.070 122.820 -0.536 0.000 2.815 63 A HA -0.271 4.048 4.320 -0.002 0.000 0.292 63 A C 1.388 178.898 177.584 -0.124 0.000 1.457 63 A CA 0.704 52.557 52.037 -0.307 0.000 0.735 63 A CB -2.617 16.290 19.000 -0.156 0.000 1.056 63 A HN 1.541 nan 8.150 nan 0.000 0.474 64 C N -1.510 117.738 119.300 -0.088 0.000 2.472 64 C HA 0.450 4.909 4.460 -0.002 0.000 0.278 64 C C 2.451 177.468 174.990 0.045 0.000 1.447 64 C CA 0.498 59.546 59.018 0.050 0.000 1.773 64 C CB -1.643 26.166 27.740 0.115 0.000 1.793 64 C HN 2.707 nan 8.230 nan 0.000 0.544 65 G N 2.782 111.546 108.800 -0.061 0.000 2.611 65 G HA2 -0.405 3.554 3.960 -0.002 0.000 0.301 65 G HA3 -0.405 3.554 3.960 -0.002 0.000 0.301 65 G C 0.443 175.098 174.900 -0.408 0.000 1.233 65 G CA 0.891 45.929 45.100 -0.104 0.000 0.993 65 G HN 0.962 nan 8.290 nan 0.000 0.553 66 N N 2.295 120.827 118.700 -0.280 0.000 2.449 66 N HA 0.370 5.109 4.740 -0.002 0.000 0.191 66 N C 1.679 177.127 175.510 -0.104 0.000 1.161 66 N CA 1.436 54.319 53.050 -0.277 0.000 0.863 66 N CB -0.041 38.399 38.487 -0.079 0.000 0.980 66 N HN 2.397 nan 8.380 nan 0.000 0.458 67 G N -0.989 107.818 108.800 0.011 0.000 2.143 67 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.249 67 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.249 67 G C 0.928 175.937 174.900 0.182 0.000 0.981 67 G CA 0.727 45.911 45.100 0.140 0.000 0.665 67 G HN 0.373 nan 8.290 nan 0.000 0.528 68 T N 0.529 115.187 114.554 0.174 0.000 2.720 68 T HA -0.132 4.217 4.350 -0.002 0.000 0.268 68 T C 2.356 177.163 174.700 0.179 0.000 1.037 68 T CA 1.889 64.088 62.100 0.167 0.000 1.144 68 T CB -0.146 68.821 68.868 0.166 0.000 0.864 68 T HN 0.436 nan 8.240 nan 0.000 0.444 69 Q N 0.631 120.553 119.800 0.202 0.000 2.187 69 Q HA 0.039 4.378 4.340 -0.002 0.000 0.199 69 Q C 2.585 178.693 176.000 0.180 0.000 0.957 69 Q CA 1.032 56.939 55.803 0.173 0.000 0.857 69 Q CB -1.061 27.814 28.738 0.228 0.000 0.929 69 Q HN 0.534 nan 8.270 nan 0.000 0.453 70 T N 1.709 116.383 114.554 0.199 0.000 2.684 70 T HA -0.179 4.170 4.350 -0.002 0.000 0.267 70 T C 1.835 176.634 174.700 0.165 0.000 1.036 70 T CA 1.772 63.976 62.100 0.172 0.000 1.148 70 T CB -0.095 68.909 68.868 0.228 0.000 0.863 70 T HN 0.117 nan 8.240 nan 0.000 0.436 71 K N 1.146 121.663 120.400 0.195 0.000 2.032 71 K HA -0.085 4.234 4.320 -0.002 0.000 0.209 71 K C 1.849 178.565 176.600 0.194 0.000 1.048 71 K CA 1.341 57.730 56.287 0.170 0.000 0.927 71 K CB -0.895 31.707 32.500 0.170 0.000 0.712 71 K HN 0.366 nan 8.250 nan 0.000 0.441 72 F N 0.822 120.830 119.950 0.097 0.000 2.102 72 F HA -0.101 4.426 4.527 -0.001 0.000 0.298 72 F C 1.621 177.550 175.800 0.214 0.000 1.105 72 F CA 1.525 59.608 58.000 0.138 0.000 1.239 72 F CB -0.327 38.720 39.000 0.078 0.000 0.991 72 F HN 0.004 nan 8.300 nan 0.000 0.474 73 L N 0.276 121.696 121.223 0.329 0.000 2.081 73 L HA -0.282 4.057 4.340 -0.002 0.000 0.212 73 L C 2.744 179.775 176.870 0.268 0.000 1.080 73 L CA 1.725 56.733 54.840 0.279 0.000 0.754 73 L CB -1.065 41.069 42.059 0.125 0.000 0.893 73 L HN 0.407 nan 8.230 nan 0.000 0.433 74 S N -1.079 114.707 115.700 0.143 0.000 2.447 74 S HA -0.197 4.271 4.470 -0.002 0.000 0.233 74 S C 1.774 176.388 174.600 0.024 0.000 1.006 74 S CA 0.737 58.990 58.200 0.088 0.000 0.957 74 S CB -0.198 63.020 63.200 0.031 0.000 0.773 74 S HN 0.498 nan 8.310 nan 0.000 0.507 75 Q N -0.710 119.065 119.800 -0.042 0.000 2.378 75 Q HA 0.202 4.541 4.340 -0.002 0.000 0.205 75 Q C 0.896 176.633 176.000 -0.437 0.000 0.954 75 Q CA 1.062 56.718 55.803 -0.245 0.000 0.901 75 Q CB -0.118 28.424 28.738 -0.326 0.000 0.981 75 Q HN 0.703 nan 8.270 nan 0.000 0.483 76 F N -1.848 117.954 119.950 -0.247 0.000 2.653 76 F HA 0.220 4.746 4.527 -0.002 0.000 0.288 76 F C 0.236 175.811 175.800 -0.374 0.000 1.121 76 F CA -0.143 57.654 58.000 -0.338 0.000 1.384 76 F CB 0.720 39.456 39.000 -0.439 0.000 1.115 76 F HN -0.151 nan 8.300 nan 0.000 0.599 77 F N 1.133 121.126 119.950 0.072 0.000 2.480 77 F HA 0.373 4.899 4.527 -0.002 0.000 0.329 77 F C -1.436 174.373 175.800 0.015 0.000 1.091 77 F CA -2.494 55.545 58.000 0.064 0.000 0.972 77 F CB 0.876 39.939 39.000 0.106 0.000 1.150 77 F HN -0.316 nan 8.300 nan 0.000 0.467 78 P HA -0.092 nan 4.420 nan 0.000 0.218 78 P C -0.448 176.899 177.300 0.080 0.000 1.149 78 P CA 1.295 64.447 63.100 0.085 0.000 0.817 78 P CB 0.368 32.106 31.700 0.063 0.000 0.785 79 R N -0.613 119.955 120.500 0.114 0.000 2.502 79 R HA 0.552 4.891 4.340 -0.002 0.000 0.298 79 R C -1.376 174.948 176.300 0.039 0.000 1.018 79 R CA -0.542 55.589 56.100 0.052 0.000 0.899 79 R CB 2.492 32.813 30.300 0.034 0.000 1.181 79 R HN -0.221 nan 8.270 nan 0.000 0.444 80 V N 4.806 124.716 119.914 -0.007 0.000 2.604 80 V HA 0.556 4.674 4.120 -0.002 0.000 0.305 80 V C -0.292 175.740 176.094 -0.104 0.000 1.043 80 V CA -0.735 61.538 62.300 -0.045 0.000 0.888 80 V CB 2.175 33.977 31.823 -0.034 0.000 0.995 80 V HN 0.628 nan 8.190 nan 0.000 0.429 81 I N 3.277 123.792 120.570 -0.092 0.000 2.418 81 I HA 0.588 4.757 4.170 -0.002 0.000 0.287 81 I C 0.635 176.694 176.117 -0.096 0.000 1.008 81 I CA -0.343 60.889 61.300 -0.113 0.000 1.104 81 I CB 1.937 39.900 38.000 -0.062 0.000 1.264 81 I HN 0.738 nan 8.210 nan 0.000 0.438 82 G N 7.520 116.232 108.800 -0.147 0.000 2.329 82 G HA2 0.663 4.622 3.960 -0.002 0.000 0.309 82 G HA3 0.663 4.622 3.960 -0.002 0.000 0.309 82 G C -0.717 174.205 174.900 0.036 0.000 1.110 82 G CA -0.364 44.743 45.100 0.012 0.000 0.923 82 G HN 0.419 nan 8.290 nan 0.000 0.430 83 L N 2.598 123.767 121.223 -0.090 0.000 2.329 83 L HA 0.624 4.963 4.340 -0.002 0.000 0.279 83 L C -0.579 176.090 176.870 -0.335 0.000 1.014 83 L CA -0.825 53.883 54.840 -0.221 0.000 0.814 83 L CB 2.248 44.095 42.059 -0.353 0.000 1.257 83 L HN 0.415 nan 8.230 nan 0.000 0.424 84 D N 0.956 121.187 120.400 -0.281 0.000 2.655 84 D HA 0.080 4.719 4.640 -0.002 0.000 0.229 84 D C -0.045 176.125 176.300 -0.217 0.000 1.229 84 D CA -0.466 53.356 54.000 -0.297 0.000 0.807 84 D CB 3.485 44.127 40.800 -0.263 0.000 1.514 84 D HN 0.251 nan 8.370 nan 0.000 0.444 85 V N 1.973 121.774 119.914 -0.187 0.000 2.809 85 V HA -0.027 4.092 4.120 -0.002 0.000 0.256 85 V C 0.813 176.892 176.094 -0.024 0.000 1.080 85 V CA 1.517 63.766 62.300 -0.086 0.000 1.102 85 V CB 0.142 31.938 31.823 -0.045 0.000 0.705 85 V HN 0.444 nan 8.190 nan 0.000 0.475 86 S N -0.185 115.497 115.700 -0.030 0.000 2.429 86 S HA 0.255 4.724 4.470 -0.002 0.000 0.302 86 S C 1.169 175.724 174.600 -0.076 0.000 1.115 86 S CA -0.455 57.760 58.200 0.024 0.000 1.095 86 S CB 1.241 64.537 63.200 0.161 0.000 0.987 86 S HN 0.630 nan 8.310 nan 0.000 0.474 87 K N 3.252 123.633 120.400 -0.032 0.000 2.148 87 K HA -0.013 4.305 4.320 -0.002 0.000 0.204 87 K C 1.724 178.273 176.600 -0.085 0.000 1.050 87 K CA 1.544 57.795 56.287 -0.059 0.000 0.942 87 K CB -0.393 32.092 32.500 -0.024 0.000 0.724 87 K HN 0.440 nan 8.250 nan 0.000 0.446 88 S N 1.298 116.975 115.700 -0.039 0.000 2.383 88 S HA -0.032 4.437 4.470 -0.002 0.000 0.227 88 S C 2.242 176.737 174.600 -0.176 0.000 1.026 88 S CA 0.912 59.092 58.200 -0.034 0.000 0.981 88 S CB -0.288 62.962 63.200 0.083 0.000 0.818 88 S HN 0.538 nan 8.310 nan 0.000 0.472 89 A N 1.806 124.387 122.820 -0.398 0.000 1.883 89 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 89 A C 2.064 179.271 177.584 -0.628 0.000 1.186 89 A CA 1.338 52.792 52.037 -0.971 0.000 0.624 89 A CB -0.822 17.266 19.000 -1.520 0.000 0.822 89 A HN 0.471 nan 8.150 nan 0.000 0.444 90 L N -1.020 119.936 121.223 -0.446 0.000 2.201 90 L HA -0.142 4.197 4.340 -0.002 0.000 0.212 90 L C 2.567 179.226 176.870 -0.353 0.000 1.105 90 L CA 1.478 56.064 54.840 -0.424 0.000 0.775 90 L CB -0.494 41.410 42.059 -0.260 0.000 0.913 90 L HN 0.613 nan 8.230 nan 0.000 0.440 91 E N 1.120 121.176 120.200 -0.240 0.000 2.072 91 E HA -0.207 4.142 4.350 -0.002 0.000 0.191 91 E C 2.286 178.782 176.600 -0.173 0.000 0.985 91 E CA 1.076 57.378 56.400 -0.163 0.000 0.801 91 E CB 0.040 29.682 29.700 -0.097 0.000 0.750 91 E HN 0.467 nan 8.360 nan 0.000 0.452 92 I N 1.066 121.513 120.570 -0.205 0.000 2.179 92 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 92 I C 2.653 178.638 176.117 -0.221 0.000 1.088 92 I CA 1.056 62.254 61.300 -0.169 0.000 1.357 92 I CB -0.448 37.465 38.000 -0.144 0.000 1.051 92 I HN 0.167 nan 8.210 nan 0.000 0.409 93 A N 0.941 123.526 122.820 -0.392 0.000 1.892 93 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 93 A C 2.479 179.804 177.584 -0.431 0.000 1.188 93 A CA 2.175 53.885 52.037 -0.546 0.000 0.631 93 A CB -0.994 17.305 19.000 -1.168 0.000 0.822 93 A HN 0.455 nan 8.150 nan 0.000 0.447 94 A N -1.284 121.296 122.820 -0.401 0.000 2.172 94 A HA -0.044 4.275 4.320 -0.002 0.000 0.216 94 A C 2.047 179.613 177.584 -0.029 0.000 1.154 94 A CA 1.723 53.699 52.037 -0.103 0.000 0.701 94 A CB -0.282 18.688 19.000 -0.049 0.000 0.789 94 A HN 0.562 nan 8.150 nan 0.000 0.465 95 K N -0.938 119.424 120.400 -0.063 0.000 2.214 95 K HA 0.009 4.327 4.320 -0.002 0.000 0.201 95 K C 1.148 177.746 176.600 -0.003 0.000 1.049 95 K CA 0.764 57.036 56.287 -0.024 0.000 0.978 95 K CB 0.149 32.630 32.500 -0.033 0.000 0.842 95 K HN 0.266 nan 8.250 nan 0.000 0.474 96 E N 0.287 120.479 120.200 -0.013 0.000 2.364 96 E HA 0.060 4.408 4.350 -0.002 0.000 0.196 96 E C 0.087 176.714 176.600 0.045 0.000 0.990 96 E CA 0.381 56.790 56.400 0.014 0.000 0.886 96 E CB 0.531 30.237 29.700 0.009 0.000 0.866 96 E HN 0.202 nan 8.360 nan 0.000 0.493 97 N N 1.317 120.057 118.700 0.067 0.000 2.628 97 N HA 0.050 4.789 4.740 -0.002 0.000 0.299 97 N C -0.633 175.013 175.510 0.228 0.000 1.834 97 N CA 0.083 53.215 53.050 0.137 0.000 0.871 97 N CB 1.374 39.956 38.487 0.157 0.000 1.377 97 N HN 0.022 nan 8.380 nan 0.000 0.493 98 T N -1.338 113.317 114.554 0.168 0.000 2.899 98 T HA 0.859 5.207 4.350 -0.002 0.000 0.284 98 T C 0.225 174.973 174.700 0.080 0.000 1.004 98 T CA -0.651 61.547 62.100 0.163 0.000 1.043 98 T CB 2.498 71.434 68.868 0.113 0.000 1.013 98 T HN 0.177 nan 8.240 nan 0.000 0.518 99 A N 0.131 122.972 122.820 0.036 0.000 2.608 99 A HA 0.803 5.122 4.320 -0.002 0.000 0.292 99 A C 1.065 178.640 177.584 -0.015 0.000 1.066 99 A CA -0.470 51.570 52.037 0.006 0.000 0.676 99 A CB 0.438 19.436 19.000 -0.002 0.000 1.277 99 A HN 1.350 nan 8.150 nan 0.000 0.413 100 A N 0.999 123.809 122.820 -0.016 0.000 1.986 100 A HA -0.141 4.178 4.320 -0.002 0.000 0.220 100 A C 1.263 178.828 177.584 -0.031 0.000 1.171 100 A CA 2.187 54.212 52.037 -0.021 0.000 0.640 100 A CB -0.614 18.375 19.000 -0.019 0.000 0.811 100 A HN 1.329 nan 8.150 nan 0.000 0.451 101 N N -0.605 118.073 118.700 -0.036 0.000 2.279 101 N HA 0.219 4.958 4.740 -0.002 0.000 0.226 101 N C -0.351 175.118 175.510 -0.067 0.000 1.126 101 N CA -0.117 52.910 53.050 -0.038 0.000 0.846 101 N CB -0.112 38.364 38.487 -0.019 0.000 1.050 101 N HN 0.438 nan 8.380 nan 0.000 0.502 102 I N 0.197 120.701 120.570 -0.111 0.000 2.441 102 I HA 0.226 4.395 4.170 -0.002 0.000 0.295 102 I C -0.328 175.629 176.117 -0.266 0.000 0.994 102 I CA -0.861 60.301 61.300 -0.229 0.000 1.144 102 I CB 1.968 39.760 38.000 -0.347 0.000 1.314 102 I HN -0.043 nan 8.210 nan 0.000 0.445 103 S N 5.655 121.177 115.700 -0.298 0.000 2.596 103 S HA 0.524 4.993 4.470 -0.002 0.000 0.318 103 S C -1.105 173.324 174.600 -0.285 0.000 1.097 103 S CA -0.393 57.678 58.200 -0.215 0.000 1.080 103 S CB 0.313 63.446 63.200 -0.111 0.000 0.991 103 S HN 0.311 nan 8.310 nan 0.000 0.471 104 Y N 3.378 123.656 120.300 -0.037 0.000 2.320 104 Y HA 0.613 5.162 4.550 -0.002 0.000 0.334 104 Y C 0.671 176.534 175.900 -0.062 0.000 1.055 104 Y CA -0.539 57.526 58.100 -0.057 0.000 1.143 104 Y CB 1.113 39.533 38.460 -0.066 0.000 1.193 104 Y HN 0.661 nan 8.280 nan 0.000 0.477 105 R N 2.854 123.404 120.500 0.083 0.000 2.626 105 R HA 0.540 4.879 4.340 -0.002 0.000 0.274 105 R C -2.148 174.136 176.300 -0.027 0.000 1.031 105 R CA -1.040 55.068 56.100 0.014 0.000 0.898 105 R CB 1.240 31.535 30.300 -0.008 0.000 1.222 105 R HN 0.688 nan 8.270 nan 0.000 0.455 106 L N 4.838 126.041 121.223 -0.034 0.000 2.360 106 L HA 0.479 4.818 4.340 -0.002 0.000 0.276 106 L C -1.197 175.636 176.870 -0.062 0.000 1.121 106 L CA 0.244 55.050 54.840 -0.057 0.000 0.845 106 L CB 0.944 42.980 42.059 -0.038 0.000 1.143 106 L HN 0.669 nan 8.230 nan 0.000 0.452 107 L N 4.405 125.568 121.223 -0.100 0.000 2.513 107 L HA 0.490 4.829 4.340 -0.002 0.000 0.261 107 L C -1.708 175.101 176.870 -0.102 0.000 0.945 107 L CA -0.534 54.252 54.840 -0.089 0.000 0.848 107 L CB 1.986 43.986 42.059 -0.099 0.000 1.334 107 L HN 0.520 nan 8.230 nan 0.000 0.407 108 D N 2.679 123.057 120.400 -0.037 0.000 2.392 108 D HA 0.336 4.975 4.640 -0.002 0.000 0.228 108 D C 1.002 177.322 176.300 0.035 0.000 1.074 108 D CA 0.132 54.123 54.000 -0.015 0.000 0.838 108 D CB 2.114 42.915 40.800 0.002 0.000 1.067 108 D HN 0.737 nan 8.370 nan 0.000 0.511 109 G N 3.085 111.939 108.800 0.089 0.000 2.498 109 G HA2 -0.148 3.810 3.960 -0.002 0.000 0.219 109 G HA3 -0.148 3.810 3.960 -0.002 0.000 0.219 109 G C 1.329 176.237 174.900 0.014 0.000 1.119 109 G CA 0.326 45.528 45.100 0.169 0.000 0.766 109 G HN 0.581 nan 8.290 nan 0.000 0.552 110 L N 0.499 121.722 121.223 -0.001 0.000 2.611 110 L HA 0.213 4.552 4.340 -0.002 0.000 0.229 110 L C -0.100 176.769 176.870 -0.003 0.000 1.137 110 L CA -0.122 54.707 54.840 -0.019 0.000 0.901 110 L CB 0.580 42.633 42.059 -0.011 0.000 1.098 110 L HN -0.054 nan 8.230 nan 0.000 0.456 111 V N 0.095 120.015 119.914 0.010 0.000 2.315 111 V HA 0.207 4.326 4.120 -0.002 0.000 0.265 111 V C -1.744 174.362 176.094 0.019 0.000 1.019 111 V CA -0.820 61.488 62.300 0.013 0.000 0.824 111 V CB 1.196 33.029 31.823 0.015 0.000 1.072 111 V HN -0.014 nan 8.190 nan 0.000 0.448 112 P HA -0.139 nan 4.420 nan 0.000 0.221 112 P C 1.644 178.959 177.300 0.025 0.000 1.145 112 P CA 1.112 64.223 63.100 0.018 0.000 0.795 112 P CB 0.400 32.105 31.700 0.007 0.000 0.775 113 E N 0.005 120.218 120.200 0.022 0.000 2.160 113 E HA -0.266 4.083 4.350 -0.002 0.000 0.195 113 E C 1.920 178.538 176.600 0.031 0.000 0.991 113 E CA 1.387 57.801 56.400 0.024 0.000 0.810 113 E CB -1.030 28.682 29.700 0.019 0.000 0.742 113 E HN 0.466 nan 8.360 nan 0.000 0.466 114 Q N -0.671 119.148 119.800 0.032 0.000 2.079 114 Q HA 0.009 4.348 4.340 -0.002 0.000 0.200 114 Q C 2.558 178.590 176.000 0.052 0.000 0.974 114 Q CA 1.374 57.198 55.803 0.035 0.000 0.840 114 Q CB -0.339 28.415 28.738 0.027 0.000 0.898 114 Q HN 0.576 nan 8.270 nan 0.000 0.430 115 A N 1.348 124.208 122.820 0.067 0.000 1.902 115 A HA -0.147 4.171 4.320 -0.002 0.000 0.217 115 A C 2.333 179.972 177.584 0.091 0.000 1.181 115 A CA 1.614 53.705 52.037 0.090 0.000 0.623 115 A CB -0.799 18.254 19.000 0.089 0.000 0.818 115 A HN 0.396 nan 8.150 nan 0.000 0.443 116 A N -0.875 121.984 122.820 0.065 0.000 1.908 116 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 116 A C 2.157 179.792 177.584 0.085 0.000 1.181 116 A CA 2.244 54.320 52.037 0.066 0.000 0.627 116 A CB -0.522 18.500 19.000 0.037 0.000 0.818 116 A HN 0.561 nan 8.150 nan 0.000 0.445 117 Q N 0.012 119.850 119.800 0.063 0.000 2.020 117 Q HA -0.123 4.215 4.340 -0.002 0.000 0.202 117 Q C 1.847 177.880 176.000 0.055 0.000 0.982 117 Q CA 1.806 57.639 55.803 0.050 0.000 0.838 117 Q CB -0.376 28.382 28.738 0.034 0.000 0.899 117 Q HN 0.556 nan 8.270 nan 0.000 0.423 118 I N 0.554 121.161 120.570 0.061 0.000 2.127 118 I HA -0.307 3.862 4.170 -0.002 0.000 0.241 118 I C 2.479 178.631 176.117 0.059 0.000 1.075 118 I CA 1.964 63.296 61.300 0.052 0.000 1.334 118 I CB -1.328 36.709 38.000 0.062 0.000 1.040 118 I HN 0.515 nan 8.210 nan 0.000 0.405 119 H N 1.302 120.384 119.070 0.020 0.000 2.421 119 H HA -0.126 4.429 4.556 -0.002 0.000 0.298 119 H C 2.336 177.670 175.328 0.010 0.000 1.087 119 H CA 1.910 57.968 56.048 0.017 0.000 1.330 119 H CB 0.269 30.043 29.762 0.021 0.000 1.388 119 H HN 0.389 nan 8.280 nan 0.000 0.526 120 S N -0.105 115.665 115.700 0.116 0.000 2.419 120 S HA -0.108 4.361 4.470 -0.002 0.000 0.233 120 S C 1.837 176.430 174.600 -0.012 0.000 1.016 120 S CA 1.198 59.438 58.200 0.067 0.000 0.974 120 S CB -0.109 63.131 63.200 0.066 0.000 0.786 120 S HN 0.551 nan 8.310 nan 0.000 0.492 121 E N 1.067 121.252 120.200 -0.025 0.000 2.086 121 E HA 0.141 4.490 4.350 -0.002 0.000 0.190 121 E C 2.020 178.577 176.600 -0.073 0.000 0.975 121 E CA 1.244 57.622 56.400 -0.038 0.000 0.813 121 E CB -0.121 29.567 29.700 -0.021 0.000 0.768 121 E HN 0.875 nan 8.360 nan 0.000 0.457 122 I N -3.616 116.884 120.570 -0.117 0.000 4.139 122 I HA 0.412 4.580 4.170 -0.002 0.000 0.335 122 I C 0.958 176.950 176.117 -0.208 0.000 1.327 122 I CA 0.122 61.346 61.300 -0.126 0.000 1.112 122 I CB 0.583 38.533 38.000 -0.083 0.000 1.058 122 I HN 0.077 nan 8.210 nan 0.000 0.396 123 G N 2.059 110.611 108.800 -0.414 0.000 2.693 123 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.226 123 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.226 123 G C -1.021 173.527 174.900 -0.587 0.000 1.354 123 G CA -0.054 44.691 45.100 -0.591 0.000 0.873 123 G HN 0.407 nan 8.290 nan 0.000 0.562 124 D N 1.106 121.383 120.400 -0.204 0.000 2.455 124 D HA 0.547 5.186 4.640 -0.002 0.000 0.241 124 D C 0.732 177.029 176.300 -0.005 0.000 1.138 124 D CA 1.374 55.414 54.000 0.068 0.000 0.877 124 D CB 1.200 42.060 40.800 0.100 0.000 1.187 124 D HN 1.113 nan 8.370 nan 0.000 0.451 125 A N 2.753 125.587 122.820 0.024 0.000 2.413 125 A HA 0.492 4.811 4.320 -0.002 0.000 0.307 125 A C -0.097 177.434 177.584 -0.090 0.000 1.087 125 A CA -0.895 51.126 52.037 -0.027 0.000 0.750 125 A CB 1.134 20.132 19.000 -0.003 0.000 1.296 125 A HN 0.429 nan 8.150 nan 0.000 0.423 126 N N 0.153 118.745 118.700 -0.180 0.000 2.483 126 N HA 0.538 5.277 4.740 -0.002 0.000 0.269 126 N C -0.871 174.495 175.510 -0.240 0.000 1.209 126 N CA 0.185 52.988 53.050 -0.411 0.000 0.969 126 N CB 1.036 39.081 38.487 -0.736 0.000 1.173 126 N HN 0.557 nan 8.380 nan 0.000 0.475 127 I N 1.348 121.778 120.570 -0.233 0.000 2.533 127 I HA 0.240 4.409 4.170 -0.002 0.000 0.290 127 I C -0.802 175.373 176.117 0.097 0.000 1.056 127 I CA -0.813 60.472 61.300 -0.025 0.000 1.057 127 I CB 1.605 39.573 38.000 -0.053 0.000 1.240 127 I HN 0.445 nan 8.210 nan 0.000 0.423 131 T N -0.419 114.121 114.554 -0.022 0.000 3.803 131 T HA -0.188 4.161 4.350 -0.002 0.000 0.376 131 T C 0.604 175.281 174.700 -0.038 0.000 0.761 131 T CA 1.025 63.120 62.100 -0.008 0.000 1.962 131 T CB -1.747 67.063 68.868 -0.097 0.000 1.780 131 T HN 0.875 nan 8.240 nan 0.000 0.771 132 G N -1.530 107.202 108.800 -0.113 0.000 3.126 132 G HA2 0.471 4.430 3.960 -0.002 0.000 0.224 132 G HA3 0.471 4.430 3.960 -0.002 0.000 0.224 132 G C 0.539 175.169 174.900 -0.450 0.000 1.142 132 G CA 0.014 45.007 45.100 -0.179 0.000 0.759 132 G HN 0.531 nan 8.290 nan 0.000 0.550 133 F N 0.104 119.725 119.950 -0.549 0.000 2.619 133 F HA 0.176 4.701 4.527 -0.002 0.000 0.281 133 F C 2.405 177.891 175.800 -0.523 0.000 1.065 133 F CA 0.160 57.807 58.000 -0.588 0.000 1.304 133 F CB -0.139 38.420 39.000 -0.735 0.000 1.059 133 F HN 0.329 nan 8.300 nan 0.000 0.648 134 H N -1.338 117.649 119.070 -0.137 0.000 2.421 134 H HA -0.156 4.399 4.556 -0.002 0.000 0.298 134 H C 1.649 176.977 175.328 -0.001 0.000 1.087 134 H CA 2.397 58.452 56.048 0.011 0.000 1.330 134 H CB -1.173 28.608 29.762 0.032 0.000 1.388 134 H HN 0.425 nan 8.280 nan 0.000 0.526 135 H N -0.379 118.268 119.070 -0.705 0.000 2.551 135 H HA 0.221 4.776 4.556 -0.002 0.000 0.266 135 H C 0.303 175.592 175.328 -0.065 0.000 0.977 135 H CA -0.232 55.615 56.048 -0.335 0.000 1.163 135 H CB -0.142 29.428 29.762 -0.321 0.000 1.381 135 H HN 0.229 nan 8.280 nan 0.000 0.581 136 I N 3.284 123.702 120.570 -0.252 0.000 2.598 136 I HA 0.090 4.259 4.170 -0.002 0.000 0.284 136 I C -2.063 174.075 176.117 0.034 0.000 1.140 136 I CA -2.468 58.803 61.300 -0.047 0.000 1.420 136 I CB 0.328 38.244 38.000 -0.139 0.000 1.387 136 I HN 0.101 nan 8.210 nan 0.000 0.553 137 P HA -0.018 nan 4.420 nan 0.000 0.264 137 P C 1.231 178.561 177.300 0.049 0.000 1.183 137 P CA 0.009 63.142 63.100 0.053 0.000 0.763 137 P CB 0.680 32.410 31.700 0.049 0.000 0.807 138 V N 3.465 123.414 119.914 0.059 0.000 2.324 138 V HA -0.251 3.868 4.120 -0.002 0.000 0.250 138 V C 2.172 178.311 176.094 0.075 0.000 1.060 138 V CA 2.267 64.615 62.300 0.079 0.000 1.042 138 V CB -1.086 30.782 31.823 0.074 0.000 0.650 138 V HN 0.709 nan 8.190 nan 0.000 0.450 139 E N 0.624 120.855 120.200 0.052 0.000 2.472 139 E HA -0.216 4.133 4.350 -0.002 0.000 0.200 139 E C 1.548 178.166 176.600 0.029 0.000 1.046 139 E CA 1.054 57.480 56.400 0.044 0.000 0.871 139 E CB -0.174 29.545 29.700 0.031 0.000 0.806 139 E HN 0.577 nan 8.360 nan 0.000 0.533 140 K N 0.181 120.590 120.400 0.015 0.000 2.358 140 K HA 0.253 4.572 4.320 -0.002 0.000 0.200 140 K C 1.923 178.487 176.600 -0.061 0.000 1.030 140 K CA -0.269 56.011 56.287 -0.012 0.000 1.097 140 K CB 0.522 33.019 32.500 -0.005 0.000 0.862 140 K HN -0.050 nan 8.250 nan 0.000 0.534 141 R N 0.938 121.391 120.500 -0.078 0.000 2.115 141 R HA -0.148 4.191 4.340 -0.002 0.000 0.230 141 R C 1.956 178.046 176.300 -0.350 0.000 1.111 141 R CA 1.393 57.367 56.100 -0.210 0.000 0.976 141 R CB 0.030 30.096 30.300 -0.391 0.000 0.870 141 R HN 0.115 nan 8.270 nan 0.000 0.445 142 E N 1.310 121.403 120.200 -0.177 0.000 2.153 142 E HA -0.149 4.199 4.350 -0.002 0.000 0.194 142 E C 1.714 178.262 176.600 -0.086 0.000 0.988 142 E CA 1.157 57.524 56.400 -0.055 0.000 0.811 142 E CB -0.207 29.546 29.700 0.089 0.000 0.746 142 E HN 0.276 nan 8.360 nan 0.000 0.466 143 L N -0.188 120.984 121.223 -0.085 0.000 2.046 143 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 143 L C 2.432 179.226 176.870 -0.126 0.000 1.077 143 L CA 0.937 55.732 54.840 -0.076 0.000 0.747 143 L CB -0.541 41.486 42.059 -0.054 0.000 0.896 143 L HN 0.268 nan 8.230 nan 0.000 0.432 144 L N 0.188 121.279 121.223 -0.219 0.000 2.056 144 L HA -0.040 4.299 4.340 -0.002 0.000 0.207 144 L C 2.362 179.050 176.870 -0.303 0.000 1.078 144 L CA 2.054 56.679 54.840 -0.358 0.000 0.749 144 L CB -1.188 40.456 42.059 -0.692 0.000 0.901 144 L HN 0.134 nan 8.230 nan 0.000 0.433 145 G N -1.271 107.406 108.800 -0.205 0.000 2.440 145 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.218 145 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.218 145 G C 1.436 176.309 174.900 -0.045 0.000 1.154 145 G CA 0.876 45.880 45.100 -0.159 0.000 0.767 145 G HN 0.550 nan 8.290 nan 0.000 0.552 146 Q N 0.302 120.069 119.800 -0.055 0.000 2.030 146 Q HA -0.115 4.224 4.340 -0.002 0.000 0.204 146 Q C 3.045 179.048 176.000 0.004 0.000 0.986 146 Q CA 1.738 57.541 55.803 -0.000 0.000 0.843 146 Q CB -0.272 28.462 28.738 -0.008 0.000 0.904 146 Q HN 0.451 nan 8.270 nan 0.000 0.420 147 S N 0.982 116.657 115.700 -0.041 0.000 2.359 147 S HA -0.151 4.318 4.470 -0.002 0.000 0.224 147 S C 1.981 176.547 174.600 -0.057 0.000 1.035 147 S CA 1.121 59.299 58.200 -0.036 0.000 1.018 147 S CB -0.303 62.872 63.200 -0.041 0.000 0.876 147 S HN 0.254 nan 8.310 nan 0.000 0.448 148 L N 0.927 122.073 121.223 -0.129 0.000 2.046 148 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 148 L C 2.715 179.601 176.870 0.027 0.000 1.077 148 L CA 1.322 56.078 54.840 -0.141 0.000 0.747 148 L CB -0.468 41.482 42.059 -0.181 0.000 0.896 148 L HN 0.257 nan 8.230 nan 0.000 0.432 149 R N 0.846 121.438 120.500 0.153 0.000 2.091 149 R HA -0.180 4.159 4.340 -0.002 0.000 0.238 149 R C 2.293 178.690 176.300 0.163 0.000 1.136 149 R CA 1.615 57.892 56.100 0.294 0.000 0.959 149 R CB -0.282 30.225 30.300 0.344 0.000 0.856 149 R HN 0.288 nan 8.270 nan 0.000 0.437 150 I N 0.856 121.464 120.570 0.063 0.000 2.179 150 I HA -0.307 3.861 4.170 -0.002 0.000 0.242 150 I C 2.221 178.314 176.117 -0.041 0.000 1.088 150 I CA 1.226 62.504 61.300 -0.037 0.000 1.357 150 I CB -0.197 37.793 38.000 -0.017 0.000 1.051 150 I HN 0.231 nan 8.210 nan 0.000 0.409 151 L N -0.017 121.245 121.223 0.066 0.000 2.093 151 L HA -0.203 4.135 4.340 -0.002 0.000 0.208 151 L C 2.459 179.441 176.870 0.185 0.000 1.085 151 L CA 1.230 56.164 54.840 0.156 0.000 0.755 151 L CB -0.442 41.684 42.059 0.112 0.000 0.904 151 L HN 0.265 nan 8.230 nan 0.000 0.435 152 L N -0.880 120.415 121.223 0.119 0.000 2.109 152 L HA 0.036 4.375 4.340 -0.002 0.000 0.207 152 L C 1.706 178.651 176.870 0.125 0.000 1.086 152 L CA 0.672 55.585 54.840 0.121 0.000 0.760 152 L CB -0.974 41.199 42.059 0.190 0.000 0.910 152 L HN 0.441 nan 8.230 nan 0.000 0.437 153 G N 0.443 109.291 108.800 0.080 0.000 2.581 153 G HA2 -0.470 3.489 3.960 -0.002 0.000 0.291 153 G HA3 -0.470 3.489 3.960 -0.002 0.000 0.291 153 G C 0.652 175.530 174.900 -0.036 0.000 1.277 153 G CA 0.872 45.967 45.100 -0.008 0.000 0.959 153 G HN 0.224 nan 8.290 nan 0.000 0.554 154 K N -0.172 120.184 120.400 -0.074 0.000 2.137 154 K HA 0.165 4.483 4.320 -0.002 0.000 0.202 154 K C 2.595 179.176 176.600 -0.031 0.000 1.052 154 K CA 2.269 58.488 56.287 -0.113 0.000 0.961 154 K CB -0.156 32.272 32.500 -0.121 0.000 0.741 154 K HN 0.611 nan 8.250 nan 0.000 0.452 155 Q N -0.415 119.385 119.800 0.001 0.000 2.402 155 Q HA 0.187 4.526 4.340 -0.002 0.000 0.206 155 Q C 0.534 176.534 176.000 -0.001 0.000 0.919 155 Q CA 0.354 56.161 55.803 0.008 0.000 0.923 155 Q CB 0.508 29.254 28.738 0.013 0.000 1.048 155 Q HN 0.277 nan 8.270 nan 0.000 0.515 156 G N 0.643 109.442 108.800 -0.001 0.000 2.483 156 G HA2 0.439 4.398 3.960 -0.002 0.000 0.248 156 G HA3 0.439 4.398 3.960 -0.002 0.000 0.248 156 G C -0.710 174.146 174.900 -0.073 0.000 1.248 156 G CA 0.124 45.185 45.100 -0.064 0.000 0.838 156 G HN 0.241 nan 8.290 nan 0.000 0.566 160 L N 6.426 127.251 121.223 -0.664 0.000 2.388 160 L HA 0.872 5.211 4.340 -0.002 0.000 0.264 160 L C -1.779 174.674 176.870 -0.695 0.000 0.998 160 L CA -1.087 53.402 54.840 -0.585 0.000 0.817 160 L CB 2.598 44.458 42.059 -0.332 0.000 1.338 160 L HN 0.763 nan 8.230 nan 0.000 0.414 161 I N 1.891 122.219 120.570 -0.404 0.000 2.499 161 I HA 0.559 4.727 4.170 -0.002 0.000 0.288 161 I C -1.107 175.000 176.117 -0.015 0.000 1.048 161 I CA 0.013 61.243 61.300 -0.117 0.000 1.062 161 I CB 1.756 39.803 38.000 0.079 0.000 1.238 161 I HN 0.783 nan 8.210 nan 0.000 0.426 162 E N 6.481 126.712 120.200 0.051 0.000 2.433 162 E HA 0.480 4.829 4.350 -0.002 0.000 0.273 162 E C -1.148 175.419 176.600 -0.054 0.000 0.950 162 E CA -0.816 55.588 56.400 0.007 0.000 0.796 162 E CB 2.531 32.299 29.700 0.113 0.000 1.330 162 E HN 0.552 nan 8.360 nan 0.000 0.455 163 L N 1.143 122.193 121.223 -0.288 0.000 2.380 163 L HA 0.401 4.740 4.340 -0.002 0.000 0.273 163 L C 0.962 177.823 176.870 -0.015 0.000 1.138 163 L CA -0.076 54.602 54.840 -0.270 0.000 0.832 163 L CB 0.455 42.191 42.059 -0.538 0.000 1.124 163 L HN 0.530 nan 8.230 nan 0.000 0.454 164 G N 1.464 110.282 108.800 0.031 0.000 2.795 164 G HA2 0.382 4.341 3.960 -0.002 0.000 0.267 164 G HA3 0.382 4.341 3.960 -0.002 0.000 0.267 164 G C -0.536 174.377 174.900 0.022 0.000 1.362 164 G CA -0.498 44.644 45.100 0.070 0.000 1.048 164 G HN 0.465 nan 8.290 nan 0.000 0.547 165 T N -0.023 114.530 114.554 -0.002 0.000 2.905 165 T HA 0.360 4.709 4.350 -0.002 0.000 0.299 165 T C 1.476 176.187 174.700 0.018 0.000 1.024 165 T CA 1.857 63.952 62.100 -0.007 0.000 1.151 165 T CB 0.558 69.408 68.868 -0.030 0.000 0.987 165 T HN 1.897 nan 8.240 nan 0.000 0.535 166 G N 1.071 109.891 108.800 0.034 0.000 2.213 166 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.226 166 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.226 166 G C 1.509 176.459 174.900 0.084 0.000 0.992 166 G CA 0.280 45.415 45.100 0.058 0.000 0.632 166 G HN 0.902 nan 8.290 nan 0.000 0.511 167 C N 0.788 120.129 119.300 0.068 0.000 2.393 167 C HA -0.060 4.398 4.460 -0.002 0.000 0.276 167 C C 2.688 177.825 174.990 0.246 0.000 1.215 167 C CA 1.865 60.942 59.018 0.099 0.000 1.743 167 C CB -1.008 26.801 27.740 0.116 0.000 2.044 167 C HN 0.505 nan 8.230 nan 0.000 0.464 168 I N 1.094 121.799 120.570 0.226 0.000 2.252 168 I HA -0.081 4.088 4.170 -0.002 0.000 0.245 168 I C 2.242 178.485 176.117 0.211 0.000 1.102 168 I CA 1.686 63.137 61.300 0.253 0.000 1.385 168 I CB -1.705 36.394 38.000 0.165 0.000 1.064 168 I HN 0.390 nan 8.210 nan 0.000 0.414 169 D N 0.601 121.089 120.400 0.148 0.000 2.123 169 D HA -0.232 4.407 4.640 -0.002 0.000 0.196 169 D C 2.070 178.432 176.300 0.104 0.000 0.992 169 D CA 1.061 55.126 54.000 0.108 0.000 0.833 169 D CB -0.470 40.380 40.800 0.083 0.000 0.954 169 D HN 0.284 nan 8.370 nan 0.000 0.455 170 F N 0.581 120.510 119.950 -0.036 0.000 2.069 170 F HA -0.245 4.282 4.527 0.001 0.000 0.298 170 F C 2.029 177.753 175.800 -0.126 0.000 1.113 170 F CA 1.424 59.343 58.000 -0.135 0.000 1.214 170 F CB -0.383 38.441 39.000 -0.294 0.000 0.978 170 F HN -0.161 nan 8.300 nan 0.000 0.474 171 F N 0.852 120.911 119.950 0.183 0.000 2.186 171 F HA -0.155 4.371 4.527 -0.002 0.000 0.299 171 F C 2.294 178.085 175.800 -0.016 0.000 1.090 171 F CA 1.323 59.362 58.000 0.066 0.000 1.307 171 F CB -1.200 37.902 39.000 0.171 0.000 1.019 171 F HN 0.003 nan 8.300 nan 0.000 0.489 172 N N -0.076 118.731 118.700 0.178 0.000 2.309 172 N HA -0.139 4.600 4.740 -0.002 0.000 0.182 172 N C 2.079 177.599 175.510 0.017 0.000 1.018 172 N CA 1.455 54.560 53.050 0.091 0.000 0.876 172 N CB -0.609 37.927 38.487 0.081 0.000 0.972 172 N HN 0.322 nan 8.380 nan 0.000 0.434 173 S N 0.398 116.071 115.700 -0.045 0.000 2.406 173 S HA 0.022 4.491 4.470 -0.002 0.000 0.228 173 S C 2.091 176.624 174.600 -0.111 0.000 1.020 173 S CA 0.400 58.543 58.200 -0.095 0.000 0.965 173 S CB -0.538 62.584 63.200 -0.131 0.000 0.798 173 S HN 0.203 nan 8.310 nan 0.000 0.488 174 L N 0.270 121.430 121.223 -0.105 0.000 2.017 174 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 174 L C 2.659 179.601 176.870 0.121 0.000 1.073 174 L CA 1.086 55.959 54.840 0.055 0.000 0.745 174 L CB -0.664 41.438 42.059 0.072 0.000 0.894 174 L HN 0.318 nan 8.230 nan 0.000 0.432 175 L N 0.269 121.540 121.223 0.081 0.000 2.012 175 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 175 L C 2.685 179.574 176.870 0.032 0.000 1.073 175 L CA 2.191 57.076 54.840 0.074 0.000 0.748 175 L CB -0.791 41.306 42.059 0.064 0.000 0.891 175 L HN 0.216 nan 8.230 nan 0.000 0.431 176 E N -0.328 119.867 120.200 -0.009 0.000 2.051 176 E HA -0.302 4.046 4.350 -0.002 0.000 0.192 176 E C 2.440 178.983 176.600 -0.095 0.000 0.991 176 E CA 1.728 58.104 56.400 -0.040 0.000 0.799 176 E CB -0.355 29.317 29.700 -0.047 0.000 0.748 176 E HN 0.656 nan 8.360 nan 0.000 0.449 177 K N -1.886 118.400 120.400 -0.190 0.000 2.062 177 K HA -0.085 4.234 4.320 -0.002 0.000 0.205 177 K C 1.587 177.919 176.600 -0.446 0.000 1.051 177 K CA 1.668 57.710 56.287 -0.408 0.000 0.941 177 K CB -0.133 31.948 32.500 -0.698 0.000 0.719 177 K HN 0.439 nan 8.250 nan 0.000 0.440 178 Y N -1.263 119.040 120.300 0.005 0.000 2.481 178 Y HA 0.294 4.845 4.550 0.001 0.000 0.247 178 Y C 1.293 177.204 175.900 0.018 0.000 1.151 178 Y CA 0.110 58.220 58.100 0.017 0.000 1.238 178 Y CB 1.260 39.741 38.460 0.035 0.000 1.179 178 Y HN 0.310 nan 8.280 nan 0.000 0.524 179 G N 0.590 109.463 108.800 0.121 0.000 2.234 179 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.260 179 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.260 179 G C 0.103 175.051 174.900 0.081 0.000 0.987 179 G CA 0.471 45.620 45.100 0.082 0.000 0.625 179 G HN 0.463 nan 8.290 nan 0.000 0.532 180 Q N -0.836 119.028 119.800 0.108 0.000 2.534 180 Q HA 0.773 5.112 4.340 -0.002 0.000 0.290 180 Q C -0.405 175.647 176.000 0.087 0.000 0.991 180 Q CA -1.292 54.558 55.803 0.080 0.000 0.783 180 Q CB 1.326 30.102 28.738 0.064 0.000 1.470 180 Q HN 0.237 nan 8.270 nan 0.000 0.406 181 L N 1.071 122.327 121.223 0.055 0.000 2.464 181 L HA 0.390 4.729 4.340 -0.002 0.000 0.264 181 L C -2.002 174.861 176.870 -0.012 0.000 1.199 181 L CA -1.937 52.923 54.840 0.034 0.000 0.818 181 L CB 0.121 42.178 42.059 -0.004 0.000 1.102 181 L HN 0.477 nan 8.230 nan 0.000 0.473 182 P HA -0.112 nan 4.420 nan 0.000 0.264 182 P C 0.037 177.302 177.300 -0.058 0.000 1.193 182 P CA 0.141 63.044 63.100 -0.329 0.000 0.763 182 P CB 0.250 31.558 31.700 -0.653 0.000 0.810 183 Y N 4.429 124.710 120.300 -0.032 0.000 2.096 183 Y HA -0.327 4.222 4.550 -0.002 0.000 0.278 183 Y C 1.634 177.542 175.900 0.013 0.000 1.192 183 Y CA 2.169 60.281 58.100 0.020 0.000 1.143 183 Y CB -0.617 37.885 38.460 0.071 0.000 0.963 183 Y HN 0.398 nan 8.280 nan 0.000 0.505 184 E N -0.348 119.816 120.200 -0.060 0.000 2.268 184 E HA -0.118 4.231 4.350 -0.002 0.000 0.195 184 E C 1.949 178.447 176.600 -0.170 0.000 0.995 184 E CA 1.051 57.332 56.400 -0.199 0.000 0.836 184 E CB -0.440 29.248 29.700 -0.019 0.000 0.763 184 E HN 0.497 nan 8.360 nan 0.000 0.491 185 L N 0.006 121.155 121.223 -0.124 0.000 2.095 185 L HA 0.021 4.359 4.340 -0.002 0.000 0.204 185 L C 1.739 178.510 176.870 -0.164 0.000 1.080 185 L CA 1.333 56.084 54.840 -0.148 0.000 0.759 185 L CB -0.240 41.685 42.059 -0.222 0.000 0.914 185 L HN 0.128 nan 8.230 nan 0.000 0.439 186 L N -0.917 120.222 121.223 -0.140 0.000 2.079 186 L HA -0.257 4.081 4.340 -0.002 0.000 0.210 186 L C 2.505 179.287 176.870 -0.147 0.000 1.081 186 L CA 1.238 56.009 54.840 -0.115 0.000 0.752 186 L CB -0.601 41.438 42.059 -0.033 0.000 0.896 186 L HN 0.317 nan 8.230 nan 0.000 0.433 187 L N -0.483 120.609 121.223 -0.219 0.000 2.127 187 L HA -0.127 4.212 4.340 -0.002 0.000 0.211 187 L C 1.353 178.243 176.870 0.033 0.000 1.089 187 L CA 0.544 55.290 54.840 -0.156 0.000 0.757 187 L CB -0.587 41.310 42.059 -0.271 0.000 0.899 187 L HN 0.236 nan 8.230 nan 0.000 0.434 191 H N -0.371 118.613 119.070 -0.144 0.000 2.517 191 H HA 0.421 4.975 4.556 -0.002 0.000 0.282 191 H C 1.158 176.379 175.328 -0.177 0.000 1.023 191 H CA 0.846 56.800 56.048 -0.157 0.000 1.169 191 H CB 1.111 30.756 29.762 -0.195 0.000 1.454 191 H HN 0.357 nan 8.280 nan 0.000 0.556 192 G N 1.458 110.185 108.800 -0.121 0.000 2.199 192 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.254 192 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.254 192 G C 0.360 175.181 174.900 -0.131 0.000 0.982 192 G CA 0.089 45.127 45.100 -0.102 0.000 0.632 192 G HN 0.328 nan 8.290 nan 0.000 0.529 193 I N 1.445 121.879 120.570 -0.226 0.000 2.634 193 I HA 0.441 4.610 4.170 -0.002 0.000 0.284 193 I C 0.714 176.724 176.117 -0.179 0.000 1.124 193 I CA -0.144 60.983 61.300 -0.288 0.000 1.417 193 I CB 0.613 38.209 38.000 -0.675 0.000 1.396 193 I HN -0.019 nan 8.210 nan 0.000 0.571 194 R N 5.952 126.405 120.500 -0.079 0.000 2.673 194 R HA 0.493 4.832 4.340 -0.002 0.000 0.281 194 R C -2.643 173.696 176.300 0.066 0.000 0.991 194 R CA -1.974 54.111 56.100 -0.025 0.000 0.896 194 R CB 1.709 32.011 30.300 0.003 0.000 1.201 194 R HN 0.298 nan 8.270 nan 0.000 0.457 195 P HA 0.291 nan 4.420 nan 0.000 0.274 195 P C -0.236 177.248 177.300 0.306 0.000 1.231 195 P CA -0.097 63.188 63.100 0.308 0.000 0.790 195 P CB 1.162 32.986 31.700 0.207 0.000 0.951 196 G N 0.763 109.863 108.800 0.500 0.000 3.058 196 G HA2 0.739 4.697 3.960 -0.002 0.000 0.282 196 G HA3 0.739 4.697 3.960 -0.002 0.000 0.282 196 G C -0.978 174.089 174.900 0.278 0.000 1.248 196 G CA -0.954 44.326 45.100 0.299 0.000 0.822 196 G HN 0.664 nan 8.290 nan 0.000 0.579 197 I N -3.235 117.448 120.570 0.188 0.000 2.892 197 I HA 0.901 5.069 4.170 -0.002 0.000 0.306 197 I C -1.880 174.329 176.117 0.153 0.000 1.078 197 I CA -1.225 60.157 61.300 0.138 0.000 1.032 197 I CB 2.766 40.796 38.000 0.050 0.000 1.229 197 I HN 0.388 nan 8.210 nan 0.000 0.435 198 F N 3.086 123.000 119.950 -0.059 0.000 2.561 198 F HA 0.711 5.236 4.527 -0.002 0.000 0.313 198 F C -0.295 175.274 175.800 -0.384 0.000 1.126 198 F CA 0.085 57.982 58.000 -0.171 0.000 0.918 198 F CB 2.102 41.038 39.000 -0.107 0.000 1.199 198 F HN 0.871 nan 8.300 nan 0.000 0.444 199 T N 1.496 115.473 114.554 -0.961 0.000 2.888 199 T HA 0.665 5.013 4.350 -0.002 0.000 0.288 199 T C 0.809 174.714 174.700 -1.324 0.000 1.063 199 T CA -0.211 61.236 62.100 -1.089 0.000 1.010 199 T CB 1.429 69.925 68.868 -0.619 0.000 1.214 199 T HN 0.712 nan 8.240 nan 0.000 0.533 200 A N 0.326 122.496 122.820 -1.084 0.000 1.940 200 A HA -0.050 4.269 4.320 -0.002 0.000 0.219 200 A C 1.985 179.348 177.584 -0.368 0.000 1.176 200 A CA 1.942 53.690 52.037 -0.482 0.000 0.631 200 A CB -1.167 17.741 19.000 -0.152 0.000 0.814 200 A HN 0.894 nan 8.150 nan 0.000 0.446 201 E N 0.476 120.433 120.200 -0.406 0.000 2.204 201 E HA -0.106 4.243 4.350 -0.002 0.000 0.194 201 E C 1.384 177.723 176.600 -0.436 0.000 0.989 201 E CA 1.110 57.307 56.400 -0.338 0.000 0.824 201 E CB -0.187 29.338 29.700 -0.291 0.000 0.756 201 E HN 0.571 nan 8.360 nan 0.000 0.477 202 D N 0.051 120.062 120.400 -0.648 0.000 2.178 202 D HA -0.096 4.543 4.640 -0.002 0.000 0.202 202 D C 1.728 177.752 176.300 -0.459 0.000 0.974 202 D CA 0.571 54.102 54.000 -0.781 0.000 0.841 202 D CB 0.070 39.986 40.800 -1.473 0.000 0.953 202 D HN 0.149 nan 8.370 nan 0.000 0.478 203 I N 1.083 121.496 120.570 -0.263 0.000 2.226 203 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 203 I C 2.435 178.605 176.117 0.089 0.000 1.100 203 I CA 1.064 62.461 61.300 0.161 0.000 1.374 203 I CB -0.909 37.207 38.000 0.193 0.000 1.057 203 I HN -0.010 nan 8.210 nan 0.000 0.413 204 E N 1.348 121.508 120.200 -0.067 0.000 2.110 204 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 204 E C 2.062 178.562 176.600 -0.167 0.000 0.988 204 E CA 1.089 57.443 56.400 -0.077 0.000 0.804 204 E CB -0.339 29.297 29.700 -0.107 0.000 0.745 204 E HN 0.304 nan 8.360 nan 0.000 0.458 205 L N -0.536 120.480 121.223 -0.345 0.000 2.005 205 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 205 L C 1.713 178.228 176.870 -0.593 0.000 1.072 205 L CA 1.805 56.319 54.840 -0.544 0.000 0.744 205 L CB -0.641 40.904 42.059 -0.857 0.000 0.895 205 L HN 0.199 nan 8.230 nan 0.000 0.433 206 Y N -2.053 118.066 120.300 -0.303 0.000 2.490 206 Y HA 0.169 4.718 4.550 -0.002 0.000 0.285 206 Y C 0.577 176.031 175.900 -0.744 0.000 1.117 206 Y CA -0.019 57.751 58.100 -0.550 0.000 1.262 206 Y CB -0.038 37.971 38.460 -0.752 0.000 1.043 206 Y HN 0.049 nan 8.280 nan 0.000 0.553 207 F N 0.450 120.434 119.950 0.056 0.000 2.577 207 F HA 0.379 4.904 4.527 -0.002 0.000 0.342 207 F C -1.921 173.955 175.800 0.127 0.000 1.479 207 F CA -2.620 55.419 58.000 0.065 0.000 1.110 207 F CB 0.602 39.516 39.000 -0.144 0.000 1.306 207 F HN -0.150 nan 8.300 nan 0.000 0.554 208 P HA -0.140 nan 4.420 nan 0.000 0.222 208 P C 0.657 178.016 177.300 0.099 0.000 1.147 208 P CA 1.315 64.473 63.100 0.097 0.000 0.790 208 P CB 0.168 31.880 31.700 0.020 0.000 0.780 209 D N -1.449 119.035 120.400 0.140 0.000 2.328 209 D HA 0.002 4.641 4.640 -0.002 0.000 0.226 209 D C 0.043 176.112 176.300 -0.386 0.000 1.066 209 D CA -0.176 53.745 54.000 -0.133 0.000 0.861 209 D CB -0.695 39.990 40.800 -0.192 0.000 0.912 209 D HN 0.104 nan 8.370 nan 0.000 0.521 210 F N 0.958 120.826 119.950 -0.136 0.000 2.492 210 F HA 0.398 4.924 4.527 -0.002 0.000 0.327 210 F C 0.734 176.506 175.800 -0.046 0.000 1.079 210 F CA -1.137 56.799 58.000 -0.107 0.000 0.967 210 F CB 1.542 40.523 39.000 -0.032 0.000 1.169 210 F HN -0.307 nan 8.300 nan 0.000 0.472 211 E N 2.240 122.499 120.200 0.099 0.000 2.191 211 E HA 0.435 4.784 4.350 -0.002 0.000 0.278 211 E C -0.856 175.821 176.600 0.128 0.000 0.972 211 E CA -0.577 55.875 56.400 0.088 0.000 0.804 211 E CB 1.742 31.468 29.700 0.044 0.000 1.110 211 E HN 0.405 nan 8.360 nan 0.000 0.394 212 I N 4.706 125.339 120.570 0.105 0.000 2.322 212 I HA 0.009 4.178 4.170 -0.002 0.000 0.292 212 I C 1.140 177.315 176.117 0.098 0.000 1.060 212 I CA -0.003 61.358 61.300 0.102 0.000 1.309 212 I CB 0.543 38.589 38.000 0.078 0.000 1.415 212 I HN 0.529 nan 8.210 nan 0.000 0.492 213 L N 4.024 125.324 121.223 0.129 0.000 2.240 213 L HA 0.080 4.418 4.340 -0.002 0.000 0.211 213 L C 0.930 177.883 176.870 0.139 0.000 1.106 213 L CA 0.793 55.716 54.840 0.139 0.000 0.793 213 L CB -0.170 41.998 42.059 0.182 0.000 0.927 213 L HN 0.641 nan 8.230 nan 0.000 0.446 214 S N -0.921 114.866 115.700 0.145 0.000 2.558 214 S HA 0.471 4.940 4.470 -0.002 0.000 0.277 214 S C -1.705 172.883 174.600 -0.021 0.000 1.143 214 S CA -0.747 57.535 58.200 0.137 0.000 0.865 214 S CB 1.652 65.046 63.200 0.322 0.000 1.102 214 S HN 0.315 nan 8.310 nan 0.000 0.454 215 Q N 1.895 121.484 119.800 -0.350 0.000 2.630 215 Q HA 0.830 5.169 4.340 -0.002 0.000 0.295 215 Q C -0.361 174.762 176.000 -1.461 0.000 0.944 215 Q CA -1.022 54.209 55.803 -0.953 0.000 0.766 215 Q CB 1.191 29.628 28.738 -0.501 0.000 1.471 215 Q HN 1.065 nan 8.270 nan 0.000 0.416 216 G N -0.088 107.468 108.800 -2.073 0.000 2.561 216 G HA2 0.417 4.375 3.960 -0.002 0.000 0.310 216 G HA3 0.417 4.375 3.960 -0.002 0.000 0.310 216 G C -1.113 173.237 174.900 -0.917 0.000 1.292 216 G CA -0.304 44.059 45.100 -1.229 0.000 0.811 216 G HN 0.619 nan 8.290 nan 0.000 0.482 217 E N -1.296 118.762 120.200 -0.238 0.000 3.130 217 E HA 0.497 4.846 4.350 -0.002 0.000 0.264 217 E C 1.107 177.855 176.600 0.246 0.000 1.006 217 E CA 0.020 56.437 56.400 0.028 0.000 0.973 217 E CB 0.638 30.370 29.700 0.053 0.000 3.001 217 E HN 1.488 nan 8.360 nan 0.000 0.586 218 G N 1.377 110.293 108.800 0.193 0.000 2.598 218 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.244 218 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.244 218 G C -0.594 174.394 174.900 0.147 0.000 1.302 218 G CA -0.110 45.102 45.100 0.186 0.000 0.903 218 G HN 0.188 nan 8.290 nan 0.000 0.575 219 L N -0.863 120.438 121.223 0.129 0.000 2.319 219 L HA 0.780 5.118 4.340 -0.002 0.000 0.267 219 L C -0.395 176.562 176.870 0.145 0.000 1.011 219 L CA -0.889 54.008 54.840 0.094 0.000 0.818 219 L CB 2.023 44.113 42.059 0.053 0.000 1.316 219 L HN 0.569 nan 8.230 nan 0.000 0.432 220 F N 1.296 121.234 119.950 -0.020 0.000 2.458 220 F HA 0.378 4.903 4.527 -0.003 0.000 0.336 220 F C -0.277 175.535 175.800 0.020 0.000 1.114 220 F CA -0.458 57.549 58.000 0.012 0.000 0.987 220 F CB 1.354 40.356 39.000 0.003 0.000 1.130 220 F HN 0.335 nan 8.300 nan 0.000 0.458 221 Q N 4.518 123.943 119.800 -0.625 0.000 2.303 221 Q HA 0.296 4.635 4.340 -0.002 0.000 0.257 221 Q C -0.270 175.550 176.000 -0.300 0.000 0.941 221 Q CA -0.375 55.217 55.803 -0.353 0.000 0.931 221 Q CB 1.691 30.233 28.738 -0.328 0.000 1.215 221 Q HN 0.780 nan 8.270 nan 0.000 0.437 222 S N 1.220 116.925 115.700 0.008 0.000 2.747 222 S HA 0.559 5.028 4.470 -0.002 0.000 0.300 222 S C 0.827 175.436 174.600 0.014 0.000 1.121 222 S CA -0.776 57.516 58.200 0.153 0.000 0.995 222 S CB 0.691 64.115 63.200 0.375 0.000 1.113 222 S HN 0.673 nan 8.310 nan 0.000 0.547 223 I N -1.989 118.637 120.570 0.093 0.000 3.956 223 I HA 0.387 4.555 4.170 -0.002 0.000 0.333 223 I C 0.490 176.833 176.117 0.377 0.000 1.302 223 I CA -0.340 61.013 61.300 0.087 0.000 1.122 223 I CB -0.559 37.467 38.000 0.044 0.000 1.013 223 I HN 0.703 nan 8.210 nan 0.000 0.405 224 H N 3.480 122.733 119.070 0.306 0.000 2.899 224 H HA 0.330 4.884 4.556 -0.003 0.000 0.303 224 H C -0.434 175.064 175.328 0.285 0.000 1.042 224 H CA 0.143 56.355 56.048 0.274 0.000 1.479 224 H CB 0.612 30.523 29.762 0.249 0.000 1.493 224 H HN 0.173 nan 8.280 nan 0.000 0.534 225 K N 6.045 126.192 120.400 -0.422 0.000 2.227 225 K HA 0.227 4.546 4.320 -0.002 0.000 0.280 225 K C -0.295 175.992 176.600 -0.521 0.000 1.041 225 K CA -0.528 55.505 56.287 -0.424 0.000 0.905 225 K CB 1.326 33.598 32.500 -0.380 0.000 1.068 225 K HN 0.518 nan 8.250 nan 0.000 0.470 226 L N 4.174 125.248 121.223 -0.248 0.000 2.456 226 L HA 0.167 4.506 4.340 -0.002 0.000 0.257 226 L C -1.416 175.349 176.870 -0.176 0.000 1.162 226 L CA -1.940 52.801 54.840 -0.166 0.000 0.808 226 L CB 0.422 42.481 42.059 -0.000 0.000 1.136 226 L HN 0.411 nan 8.230 nan 0.000 0.466 227 P HA -0.155 nan 4.420 nan 0.000 0.219 227 P C 0.323 177.593 177.300 -0.050 0.000 1.146 227 P CA 1.048 64.088 63.100 -0.100 0.000 0.808 227 P CB -0.098 31.569 31.700 -0.055 0.000 0.779 228 D N -2.138 118.249 120.400 -0.021 0.000 2.352 228 D HA 0.131 4.769 4.640 -0.002 0.000 0.232 228 D C 1.502 177.772 176.300 -0.051 0.000 1.055 228 D CA 0.635 54.628 54.000 -0.012 0.000 0.891 228 D CB -0.976 39.839 40.800 0.026 0.000 0.897 228 D HN 0.170 nan 8.370 nan 0.000 0.529 229 G N -0.155 108.584 108.800 -0.101 0.000 2.284 229 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.261 229 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.261 229 G C 0.282 175.046 174.900 -0.227 0.000 0.997 229 G CA 0.099 45.105 45.100 -0.158 0.000 0.621 229 G HN 0.398 nan 8.290 nan 0.000 0.534 230 N N 0.064 118.679 118.700 -0.141 0.000 2.467 230 N HA 0.418 5.157 4.740 -0.002 0.000 0.262 230 N C -0.151 175.271 175.510 -0.147 0.000 1.234 230 N CA -0.009 52.972 53.050 -0.115 0.000 0.952 230 N CB 0.298 38.794 38.487 0.015 0.000 1.158 230 N HN 0.209 nan 8.380 nan 0.000 0.463 231 Y N 0.219 120.551 120.300 0.053 0.000 2.304 231 Y HA 0.297 4.846 4.550 -0.001 0.000 0.327 231 Y C 0.848 176.844 175.900 0.160 0.000 1.209 231 Y CA -0.712 57.437 58.100 0.082 0.000 1.299 231 Y CB 0.554 39.055 38.460 0.070 0.000 1.249 231 Y HN 0.460 nan 8.280 nan 0.000 0.519 232 A N 1.855 124.936 122.820 0.435 0.000 2.451 232 A HA 0.414 4.733 4.320 -0.002 0.000 0.266 232 A C 0.087 177.901 177.584 0.382 0.000 1.119 232 A CA -0.066 52.264 52.037 0.488 0.000 0.786 232 A CB -0.623 18.740 19.000 0.605 0.000 1.061 232 A HN 0.766 nan 8.150 nan 0.000 0.503 233 T N 2.260 116.982 114.554 0.279 0.000 3.150 233 T HA 0.564 4.913 4.350 -0.002 0.000 0.383 233 T C -2.618 171.837 174.700 -0.409 0.000 1.313 233 T CA -1.745 60.377 62.100 0.038 0.000 1.235 233 T CB 0.978 69.891 68.868 0.075 0.000 1.088 233 T HN 0.455 nan 8.240 nan 0.000 0.556 234 P HA 0.278 nan 4.420 nan 0.000 0.270 234 P C -2.615 174.390 177.300 -0.491 0.000 1.223 234 P CA -1.499 60.804 63.100 -1.328 0.000 0.785 234 P CB -0.222 30.907 31.700 -0.951 0.000 0.923 235 P HA 0.177 nan 4.420 nan 0.000 0.271 235 P C -0.759 176.529 177.300 -0.020 0.000 1.216 235 P CA 0.169 63.202 63.100 -0.111 0.000 0.776 235 P CB 0.484 32.148 31.700 -0.061 0.000 0.881 236 A N 3.189 126.062 122.820 0.088 0.000 2.330 236 A HA 0.779 5.098 4.320 -0.002 0.000 0.329 236 A C -1.395 176.323 177.584 0.225 0.000 1.135 236 A CA -0.587 51.552 52.037 0.170 0.000 0.817 236 A CB 0.986 20.147 19.000 0.269 0.000 1.269 236 A HN 0.520 nan 8.150 nan 0.000 0.469 237 F N 2.418 122.427 119.950 0.098 0.000 2.547 237 F HA 0.756 5.282 4.527 -0.003 0.000 0.316 237 F C -1.113 174.759 175.800 0.121 0.000 1.121 237 F CA -0.836 57.194 58.000 0.049 0.000 0.911 237 F CB 1.322 40.343 39.000 0.036 0.000 1.179 237 F HN 0.760 nan 8.300 nan 0.000 0.443 238 W N 4.867 125.578 121.300 -0.982 0.000 3.033 238 W HA 0.904 5.563 4.660 -0.003 0.000 0.336 238 W C -2.059 173.885 176.519 -0.959 0.000 1.173 238 W CA -1.459 55.375 57.345 -0.852 0.000 1.185 238 W CB 1.140 30.351 29.460 -0.415 0.000 1.425 238 W HN 0.960 nan 8.180 nan 0.000 0.536 239 A N 1.447 124.055 122.820 -0.352 0.000 2.594 239 A HA 0.696 5.015 4.320 -0.002 0.000 0.295 239 A C -2.022 175.625 177.584 0.106 0.000 1.071 239 A CA -0.723 51.219 52.037 -0.157 0.000 0.685 239 A CB 1.696 20.608 19.000 -0.148 0.000 1.285 239 A HN 0.558 nan 8.150 nan 0.000 0.405 240 V N 2.590 122.658 119.914 0.256 0.000 2.384 240 V HA 0.608 4.727 4.120 -0.002 0.000 0.287 240 V C -0.111 176.097 176.094 0.191 0.000 1.020 240 V CA -0.219 62.259 62.300 0.296 0.000 0.850 240 V CB 0.956 33.040 31.823 0.436 0.000 0.987 240 V HN 0.870 nan 8.190 nan 0.000 0.436 241 I N 1.922 122.576 120.570 0.139 0.000 2.785 241 I HA 0.852 5.021 4.170 -0.002 0.000 0.302 241 I C -0.865 175.393 176.117 0.235 0.000 1.069 241 I CA -0.861 60.526 61.300 0.145 0.000 1.045 241 I CB 2.283 40.290 38.000 0.012 0.000 1.236 241 I HN 0.597 nan 8.210 nan 0.000 0.429 242 K N 3.049 123.635 120.400 0.310 0.000 2.523 242 K HA 0.293 4.612 4.320 -0.002 0.000 0.257 242 K C -0.976 175.626 176.600 0.003 0.000 0.932 242 K CA -0.727 55.703 56.287 0.237 0.000 0.812 242 K CB 1.463 34.044 32.500 0.135 0.000 1.326 242 K HN 0.813 nan 8.250 nan 0.000 0.433 243 H N 4.317 123.083 119.070 -0.507 0.000 3.064 243 H HA -0.020 4.535 4.556 -0.002 0.000 0.329 243 H C 0.084 175.185 175.328 -0.378 0.000 1.020 243 H CA 1.012 56.487 56.048 -0.954 0.000 1.402 243 H CB 0.662 29.928 29.762 -0.826 0.000 1.379 243 H HN 0.662 nan 8.280 nan 0.000 0.594 244 R N 0.000 120.265 120.500 -0.391 0.000 2.786 244 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 244 R CA 0.000 56.036 56.100 -0.107 0.000 0.921 244 R CB 0.000 30.213 30.300 -0.145 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535