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 3kpw_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWKLRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.735 177.584 0.251 0.000 1.274 24 A CA 0.000 52.157 52.037 0.200 0.000 0.836 24 A CB 0.000 19.070 19.000 0.116 0.000 0.831 25 S N 1.204 117.008 115.700 0.173 0.000 2.453 25 S HA 0.203 4.674 4.470 0.001 0.000 0.231 25 S C 2.009 176.690 174.600 0.134 0.000 1.005 25 S CA 1.331 59.622 58.200 0.151 0.000 0.949 25 S CB -0.191 63.068 63.200 0.097 0.000 0.774 25 S HN 1.167 nan 8.310 nan 0.000 0.510 26 A N 0.555 123.437 122.820 0.103 0.000 1.933 26 A HA -0.073 4.247 4.320 0.001 0.000 0.218 26 A C 1.627 179.215 177.584 0.006 0.000 1.175 26 A CA 1.117 53.159 52.037 0.008 0.000 0.628 26 A CB -0.861 18.092 19.000 -0.078 0.000 0.814 26 A HN 0.560 nan 8.150 nan 0.000 0.444 27 Y N -0.028 120.360 120.300 0.146 0.000 2.632 27 Y HA -0.085 4.466 4.550 0.001 0.000 0.301 27 Y C 2.325 178.350 175.900 0.208 0.000 1.172 27 Y CA 0.895 59.111 58.100 0.193 0.000 1.328 27 Y CB 0.220 38.773 38.460 0.154 0.000 1.016 27 Y HN 0.321 nan 8.280 nan 0.000 0.529 28 Q N -0.328 119.630 119.800 0.263 0.000 2.331 28 Q HA 0.027 4.368 4.340 0.001 0.000 0.203 28 Q C 1.591 177.689 176.000 0.164 0.000 0.944 28 Q CA 0.856 56.778 55.803 0.199 0.000 0.892 28 Q CB 0.074 28.901 28.738 0.148 0.000 0.983 28 Q HN 0.514 nan 8.270 nan 0.000 0.482 29 R N -0.727 119.859 120.500 0.143 0.000 2.317 29 R HA 0.133 4.473 4.340 0.001 0.000 0.208 29 R C 0.223 176.605 176.300 0.138 0.000 0.914 29 R CA -0.396 55.766 56.100 0.103 0.000 1.060 29 R CB 0.040 30.365 30.300 0.040 0.000 1.015 29 R HN 0.047 nan 8.270 nan 0.000 0.498 30 F N 3.454 123.428 119.950 0.041 0.000 2.539 30 F HA -0.086 4.441 4.527 0.001 0.000 0.393 30 F C 0.016 175.866 175.800 0.082 0.000 1.032 30 F CA 0.379 58.414 58.000 0.057 0.000 1.120 30 F CB 0.309 39.404 39.000 0.158 0.000 1.014 30 F HN -0.040 nan 8.300 nan 0.000 0.546 31 E N 8.777 128.881 120.200 -0.161 0.000 2.014 31 E HA 0.111 4.461 4.350 0.001 0.000 0.275 31 E C -1.774 174.759 176.600 -0.112 0.000 0.997 31 E CA -1.701 54.669 56.400 -0.050 0.000 0.804 31 E CB 0.879 30.551 29.700 -0.045 0.000 1.090 31 E HN 0.488 nan 8.360 nan 0.000 0.401 32 P HA -0.244 nan 4.420 nan 0.000 0.216 32 P C 1.121 178.510 177.300 0.148 0.000 1.157 32 P CA 1.211 64.470 63.100 0.265 0.000 0.880 32 P CB 0.266 32.138 31.700 0.287 0.000 0.791 33 R N -0.675 119.885 120.500 0.100 0.000 2.092 33 R HA 0.038 4.379 4.340 0.001 0.000 0.231 33 R C 2.220 178.547 176.300 0.045 0.000 1.119 33 R CA 1.560 57.708 56.100 0.080 0.000 0.970 33 R CB -1.736 28.617 30.300 0.089 0.000 0.864 33 R HN 0.188 nan 8.270 nan 0.000 0.440 34 A N 0.303 123.130 122.820 0.012 0.000 1.969 34 A HA -0.177 4.143 4.320 0.001 0.000 0.218 34 A C 2.052 179.627 177.584 -0.015 0.000 1.169 34 A CA 0.953 52.980 52.037 -0.017 0.000 0.635 34 A CB -0.593 18.378 19.000 -0.049 0.000 0.810 34 A HN 0.386 nan 8.150 nan 0.000 0.445 35 Y N 0.503 120.711 120.300 -0.153 0.000 2.163 35 Y HA -0.119 4.432 4.550 0.001 0.000 0.288 35 Y C 1.915 177.825 175.900 0.017 0.000 1.136 35 Y CA 1.780 59.828 58.100 -0.088 0.000 1.147 35 Y CB -0.335 38.058 38.460 -0.112 0.000 0.987 35 Y HN 0.204 nan 8.280 nan 0.000 0.509 36 L N 0.227 121.464 121.223 0.023 0.000 2.012 36 L HA -0.283 4.058 4.340 0.001 0.000 0.210 36 L C 2.762 179.578 176.870 -0.090 0.000 1.073 36 L CA 2.059 56.811 54.840 -0.148 0.000 0.748 36 L CB -0.688 41.087 42.059 -0.473 0.000 0.891 36 L HN 0.162 nan 8.230 nan 0.000 0.431 37 R N 0.182 120.665 120.500 -0.027 0.000 2.103 37 R HA -0.196 4.144 4.340 0.001 0.000 0.242 37 R C 2.040 178.295 176.300 -0.075 0.000 1.142 37 R CA 1.918 58.017 56.100 -0.001 0.000 0.960 37 R CB -0.144 30.162 30.300 0.010 0.000 0.858 37 R HN 0.387 nan 8.270 nan 0.000 0.439 38 N N 0.124 118.739 118.700 -0.141 0.000 2.331 38 N HA -0.069 4.671 4.740 0.001 0.000 0.180 38 N C 0.583 175.908 175.510 -0.308 0.000 1.019 38 N CA 1.032 53.972 53.050 -0.183 0.000 0.881 38 N CB 0.035 38.428 38.487 -0.156 0.000 0.972 38 N HN 0.370 nan 8.380 nan 0.000 0.435 39 N N -1.459 116.961 118.700 -0.467 0.000 2.193 39 N HA 0.097 4.838 4.740 0.001 0.000 0.210 39 N C -0.132 174.779 175.510 -0.999 0.000 1.215 39 N CA 0.160 52.725 53.050 -0.808 0.000 0.901 39 N CB 0.748 38.514 38.487 -1.201 0.000 1.060 39 N HN 0.242 nan 8.380 nan 0.000 0.508 40 Y N 0.265 120.446 120.300 -0.197 0.000 2.767 40 Y HA 0.507 5.058 4.550 0.001 0.000 0.254 40 Y C 0.323 176.270 175.900 0.079 0.000 1.133 40 Y CA -0.520 57.545 58.100 -0.058 0.000 1.225 40 Y CB 1.029 39.352 38.460 -0.229 0.000 1.312 40 Y HN -0.087 nan 8.280 nan 0.000 0.560 41 A N 0.176 123.043 122.820 0.078 0.000 2.384 41 A HA 0.763 5.084 4.320 0.001 0.000 0.312 41 A C -2.805 174.769 177.584 -0.015 0.000 1.113 41 A CA -2.100 49.970 52.037 0.056 0.000 0.779 41 A CB 0.793 19.826 19.000 0.054 0.000 1.307 41 A HN -0.135 nan 8.150 nan 0.000 0.436 42 P HA 0.024 nan 4.420 nan 0.000 0.264 42 P C -1.654 175.624 177.300 -0.036 0.000 1.173 42 P CA -0.278 62.803 63.100 -0.032 0.000 0.761 42 P CB 0.274 31.957 31.700 -0.029 0.000 0.794 43 P HA 0.055 nan 4.420 nan 0.000 0.226 43 P C 1.067 178.346 177.300 -0.035 0.000 1.161 43 P CA 1.078 64.174 63.100 -0.007 0.000 0.804 43 P CB 0.333 32.061 31.700 0.047 0.000 0.829 44 R N -0.104 120.340 120.500 -0.094 0.000 2.193 44 R HA 0.010 4.351 4.340 0.001 0.000 0.229 44 R C 2.201 178.429 176.300 -0.120 0.000 1.110 44 R CA 1.398 57.409 56.100 -0.148 0.000 0.988 44 R CB -0.819 29.324 30.300 -0.262 0.000 0.871 44 R HN 0.242 nan 8.270 nan 0.000 0.458 45 G N 0.523 109.282 108.800 -0.069 0.000 3.088 45 G HA2 -0.110 3.850 3.960 0.001 0.000 0.217 45 G HA3 -0.110 3.850 3.960 0.001 0.000 0.217 45 G C -0.347 174.493 174.900 -0.100 0.000 1.159 45 G CA -0.359 44.746 45.100 0.009 0.000 0.760 45 G HN 0.159 nan 8.290 nan 0.000 0.550 46 D N 0.709 121.051 120.400 -0.097 0.000 2.346 46 D HA 0.153 4.793 4.640 0.001 0.000 0.260 46 D C 1.463 177.646 176.300 -0.194 0.000 1.252 46 D CA -0.166 53.761 54.000 -0.122 0.000 0.895 46 D CB 0.470 41.232 40.800 -0.064 0.000 1.097 46 D HN 0.019 nan 8.370 nan 0.000 0.489 47 L N 3.219 124.246 121.223 -0.326 0.000 2.567 47 L HA 0.034 4.374 4.340 0.001 0.000 0.225 47 L C 1.947 178.584 176.870 -0.388 0.000 1.119 47 L CA -0.229 54.286 54.840 -0.542 0.000 0.871 47 L CB -0.102 41.331 42.059 -1.043 0.000 1.036 47 L HN 0.576 nan 8.230 nan 0.000 0.459 48 C N -0.122 119.088 119.300 -0.151 0.000 2.425 48 C HA -0.097 4.364 4.460 0.001 0.000 0.277 48 C C 1.560 176.558 174.990 0.013 0.000 1.280 48 C CA 0.306 59.322 59.018 -0.003 0.000 1.744 48 C CB -0.880 26.859 27.740 -0.001 0.000 1.989 48 C HN 0.461 nan 8.230 nan 0.000 0.491 49 N N 0.936 119.628 118.700 -0.013 0.000 2.408 49 N HA 0.122 4.862 4.740 0.001 0.000 0.257 49 N C -1.756 173.775 175.510 0.036 0.000 1.064 49 N CA -1.224 51.836 53.050 0.017 0.000 0.952 49 N CB 1.403 39.900 38.487 0.017 0.000 1.093 49 N HN 0.191 nan 8.380 nan 0.000 0.490 50 P HA -0.021 nan 4.420 nan 0.000 0.222 50 P C 0.383 177.753 177.300 0.117 0.000 1.147 50 P CA 0.893 64.041 63.100 0.081 0.000 0.790 50 P CB 0.420 32.170 31.700 0.083 0.000 0.780 51 N N -0.463 118.315 118.700 0.130 0.000 2.461 51 N HA 0.042 4.782 4.740 0.001 0.000 0.188 51 N C 1.166 176.828 175.510 0.254 0.000 1.134 51 N CA 0.388 53.555 53.050 0.195 0.000 0.878 51 N CB -0.284 38.300 38.487 0.161 0.000 0.972 51 N HN 0.143 nan 8.380 nan 0.000 0.456 52 G N -0.451 108.444 108.800 0.159 0.000 2.580 52 G HA2 0.206 4.166 3.960 0.001 0.000 0.278 52 G HA3 0.206 4.166 3.960 0.001 0.000 0.278 52 G C 1.124 175.955 174.900 -0.114 0.000 1.212 52 G CA -0.511 44.650 45.100 0.101 0.000 0.939 52 G HN 0.051 nan 8.290 nan 0.000 0.513 53 V N 1.244 120.992 119.914 -0.278 0.000 2.427 53 V HA -0.021 4.100 4.120 0.001 0.000 0.248 53 V C 2.626 178.598 176.094 -0.205 0.000 1.051 53 V CA 2.978 64.921 62.300 -0.595 0.000 1.048 53 V CB -0.830 30.751 31.823 -0.403 0.000 0.666 53 V HN 0.835 nan 8.190 nan 0.000 0.456 54 G N 0.122 108.861 108.800 -0.102 0.000 2.480 54 G HA2 -0.192 3.768 3.960 0.001 0.000 0.216 54 G HA3 -0.192 3.768 3.960 0.001 0.000 0.216 54 G C -0.147 174.767 174.900 0.024 0.000 1.200 54 G CA 1.164 46.268 45.100 0.007 0.000 0.782 54 G HN 0.527 nan 8.290 nan 0.000 0.554 55 P HA -0.159 nan 4.420 nan 0.000 0.216 55 P C 1.336 178.670 177.300 0.056 0.000 1.153 55 P CA 1.215 64.319 63.100 0.006 0.000 0.858 55 P CB -0.129 31.575 31.700 0.007 0.000 0.789 56 W N 1.286 122.494 121.300 -0.152 0.000 2.335 56 W HA -0.177 4.483 4.660 0.000 0.000 0.311 56 W C 2.087 178.528 176.519 -0.129 0.000 1.213 56 W CA 1.772 59.020 57.345 -0.163 0.000 1.274 56 W CB -0.440 28.811 29.460 -0.350 0.000 1.148 56 W HN -0.187 nan 8.180 nan 0.000 0.498 57 K N -0.036 120.487 120.400 0.205 0.000 2.009 57 K HA -0.207 4.113 4.320 0.001 0.000 0.210 57 K C 1.976 178.562 176.600 -0.023 0.000 1.049 57 K CA 2.022 58.380 56.287 0.118 0.000 0.929 57 K CB -0.918 31.779 32.500 0.329 0.000 0.714 57 K HN 0.276 nan 8.250 nan 0.000 0.440 58 L N 0.570 121.837 121.223 0.073 0.000 2.127 58 L HA -0.186 4.155 4.340 0.001 0.000 0.211 58 L C 2.645 179.474 176.870 -0.068 0.000 1.089 58 L CA 1.139 56.023 54.840 0.074 0.000 0.757 58 L CB -0.377 41.772 42.059 0.150 0.000 0.899 58 L HN 0.176 nan 8.230 nan 0.000 0.434 59 R N -0.811 119.587 120.500 -0.170 0.000 2.066 59 R HA -0.142 4.198 4.340 0.001 0.000 0.232 59 R C 2.487 178.525 176.300 -0.436 0.000 1.131 59 R CA 1.773 57.722 56.100 -0.251 0.000 0.955 59 R CB -0.480 29.663 30.300 -0.262 0.000 0.851 59 R HN 0.406 nan 8.270 nan 0.000 0.432 60 C N 0.614 119.461 119.300 -0.754 0.000 2.413 60 C HA -0.108 4.353 4.460 0.001 0.000 0.276 60 C C 2.583 177.020 174.990 -0.920 0.000 1.236 60 C CA 0.632 58.930 59.018 -1.199 0.000 1.735 60 C CB -0.953 25.582 27.740 -2.009 0.000 2.031 60 C HN 0.453 nan 8.230 nan 0.000 0.474 61 L N 1.039 121.970 121.223 -0.486 0.000 1.976 61 L HA -0.160 4.180 4.340 0.001 0.000 0.209 61 L C 2.950 179.816 176.870 -0.006 0.000 1.071 61 L CA 1.777 56.549 54.840 -0.113 0.000 0.746 61 L CB -0.999 41.117 42.059 0.094 0.000 0.890 61 L HN 0.334 nan 8.230 nan 0.000 0.432 62 A N -0.356 122.455 122.820 -0.014 0.000 1.873 62 A HA -0.299 4.021 4.320 0.001 0.000 0.218 62 A C 2.205 179.769 177.584 -0.033 0.000 1.193 62 A CA 1.992 54.050 52.037 0.036 0.000 0.629 62 A CB -0.696 18.310 19.000 0.010 0.000 0.826 62 A HN 0.502 nan 8.150 nan 0.000 0.447 63 Q N -1.070 118.644 119.800 -0.144 0.000 2.096 63 Q HA -0.149 4.192 4.340 0.001 0.000 0.204 63 Q C 2.271 178.149 176.000 -0.202 0.000 0.982 63 Q CA 2.083 57.794 55.803 -0.153 0.000 0.850 63 Q CB -0.480 28.141 28.738 -0.195 0.000 0.901 63 Q HN 0.706 nan 8.270 nan 0.000 0.422 64 T N 0.553 114.902 114.554 -0.342 0.000 2.674 64 T HA -0.146 4.204 4.350 0.001 0.000 0.265 64 T C 1.428 175.721 174.700 -0.677 0.000 1.039 64 T CA 1.378 63.121 62.100 -0.594 0.000 1.150 64 T CB -0.411 68.029 68.868 -0.713 0.000 0.864 64 T HN 0.209 nan 8.240 nan 0.000 0.427 65 F N 1.466 121.169 119.950 -0.413 0.000 2.293 65 F HA 0.077 4.605 4.527 0.001 0.000 0.300 65 F C 2.571 178.186 175.800 -0.308 0.000 1.086 65 F CA 0.565 58.271 58.000 -0.491 0.000 1.375 65 F CB -0.425 38.204 39.000 -0.617 0.000 1.045 65 F HN 0.121 nan 8.300 nan 0.000 0.516 66 A N -0.125 122.691 122.820 -0.006 0.000 2.216 66 A HA -0.127 4.194 4.320 0.001 0.000 0.214 66 A C 2.131 179.723 177.584 0.014 0.000 1.160 66 A CA 1.602 53.667 52.037 0.047 0.000 0.725 66 A CB -1.292 17.728 19.000 0.033 0.000 0.784 66 A HN 0.411 nan 8.150 nan 0.000 0.472 67 T N -3.942 110.579 114.554 -0.054 0.000 3.085 67 T HA 0.286 4.636 4.350 0.001 0.000 0.263 67 T C 1.521 176.230 174.700 0.014 0.000 1.127 67 T CA 1.109 63.199 62.100 -0.016 0.000 1.103 67 T CB -0.497 68.359 68.868 -0.020 0.000 0.921 67 T HN 1.598 nan 8.240 nan 0.000 0.510 68 G N 1.263 110.069 108.800 0.010 0.000 2.203 68 G HA2 -0.287 3.674 3.960 0.001 0.000 0.263 68 G HA3 -0.287 3.674 3.960 0.001 0.000 0.263 68 G C 0.441 175.361 174.900 0.033 0.000 1.012 68 G CA 0.571 45.701 45.100 0.051 0.000 0.749 68 G HN 0.621 nan 8.290 nan 0.000 0.512 69 E N -1.379 118.811 120.200 -0.017 0.000 2.476 69 E HA 0.271 4.622 4.350 0.001 0.000 0.199 69 E C 0.335 176.868 176.600 -0.112 0.000 1.021 69 E CA 0.049 56.468 56.400 0.032 0.000 0.907 69 E CB 0.860 30.672 29.700 0.187 0.000 0.974 69 E HN 0.295 nan 8.360 nan 0.000 0.489 70 V N 2.120 121.896 119.914 -0.230 0.000 2.304 70 V HA 0.259 4.379 4.120 0.001 0.000 0.278 70 V C -0.474 175.697 176.094 0.128 0.000 1.018 70 V CA -0.387 61.780 62.300 -0.222 0.000 0.814 70 V CB 0.924 32.432 31.823 -0.525 0.000 1.021 70 V HN 0.135 nan 8.190 nan 0.000 0.440 71 S N 2.798 118.608 115.700 0.182 0.000 2.596 71 S HA 1.022 5.493 4.470 0.001 0.000 0.270 71 S C -0.332 174.231 174.600 -0.061 0.000 1.155 71 S CA -0.197 57.943 58.200 -0.101 0.000 0.827 71 S CB 2.460 65.639 63.200 -0.036 0.000 1.130 71 S HN 1.457 nan 8.310 nan 0.000 0.467 72 G N 0.393 108.971 108.800 -0.370 0.000 2.343 72 G HA2 0.345 4.306 3.960 0.001 0.000 0.289 72 G HA3 0.345 4.306 3.960 0.001 0.000 0.289 72 G C -0.438 174.397 174.900 -0.110 0.000 1.295 72 G CA -0.256 44.819 45.100 -0.042 0.000 0.869 72 G HN 0.787 nan 8.290 nan 0.000 0.522 73 R N -0.997 119.590 120.500 0.145 0.000 2.195 73 R HA 0.308 4.649 4.340 0.001 0.000 0.197 73 R C 0.998 177.466 176.300 0.279 0.000 0.990 73 R CA 1.584 57.766 56.100 0.136 0.000 1.048 73 R CB 0.221 30.572 30.300 0.085 0.000 0.997 73 R HN 0.852 nan 8.270 nan 0.000 0.502 74 T N -1.449 113.318 114.554 0.354 0.000 2.893 74 T HA 0.571 4.921 4.350 0.001 0.000 0.291 74 T C -0.842 173.932 174.700 0.124 0.000 1.028 74 T CA -0.802 61.438 62.100 0.234 0.000 0.995 74 T CB 2.101 71.038 68.868 0.114 0.000 1.051 74 T HN 0.089 nan 8.240 nan 0.000 0.470 75 L N 2.375 123.565 121.223 -0.055 0.000 2.434 75 L HA 0.800 5.141 4.340 0.001 0.000 0.260 75 L C -1.816 174.964 176.870 -0.150 0.000 0.983 75 L CA -1.250 53.420 54.840 -0.282 0.000 0.820 75 L CB 1.871 43.545 42.059 -0.642 0.000 1.361 75 L HN 0.812 nan 8.230 nan 0.000 0.410 76 I N 2.456 122.940 120.570 -0.144 0.000 2.498 76 I HA 0.331 4.502 4.170 0.001 0.000 0.290 76 I C -1.370 174.679 176.117 -0.113 0.000 1.032 76 I CA -0.525 60.715 61.300 -0.100 0.000 1.073 76 I CB 2.002 39.963 38.000 -0.066 0.000 1.251 76 I HN 0.499 nan 8.210 nan 0.000 0.426 77 D N 7.078 127.412 120.400 -0.110 0.000 2.329 77 D HA 0.365 5.005 4.640 0.001 0.000 0.232 77 D C -0.656 175.582 176.300 -0.104 0.000 1.088 77 D CA -0.301 53.626 54.000 -0.122 0.000 0.835 77 D CB 0.964 41.676 40.800 -0.146 0.000 1.078 77 D HN 0.149 nan 8.370 nan 0.000 0.495 78 I N 3.429 123.939 120.570 -0.101 0.000 2.325 78 I HA 0.341 4.512 4.170 0.001 0.000 0.291 78 I C 1.380 177.440 176.117 -0.095 0.000 1.019 78 I CA -0.458 60.787 61.300 -0.092 0.000 1.302 78 I CB 0.438 38.384 38.000 -0.090 0.000 1.401 78 I HN 0.782 nan 8.210 nan 0.000 0.485 79 G N 4.587 113.329 108.800 -0.096 0.000 2.298 79 G HA2 -0.260 3.701 3.960 0.001 0.000 0.287 79 G HA3 -0.260 3.701 3.960 0.001 0.000 0.287 79 G C 0.895 175.741 174.900 -0.090 0.000 1.075 79 G CA 0.452 45.490 45.100 -0.103 0.000 0.960 79 G HN 0.622 nan 8.290 nan 0.000 0.502 80 S N -0.367 115.274 115.700 -0.099 0.000 2.419 80 S HA 0.201 4.671 4.470 0.001 0.000 0.235 80 S C 2.544 177.094 174.600 -0.084 0.000 1.019 80 S CA 1.495 59.627 58.200 -0.112 0.000 0.982 80 S CB -0.432 62.696 63.200 -0.120 0.000 0.789 80 S HN 2.404 nan 8.310 nan 0.000 0.490 81 G N 1.934 110.681 108.800 -0.088 0.000 2.582 81 G HA2 -0.273 3.688 3.960 0.001 0.000 0.288 81 G HA3 -0.273 3.688 3.960 0.001 0.000 0.288 81 G C -2.517 172.378 174.900 -0.008 0.000 1.247 81 G CA 0.223 45.276 45.100 -0.078 0.000 0.972 81 G HN 0.395 nan 8.290 nan 0.000 0.557 82 P HA 0.281 nan 4.420 nan 0.000 0.257 82 P C 0.075 177.427 177.300 0.086 0.000 1.737 82 P CA 0.931 64.098 63.100 0.111 0.000 1.130 82 P CB 0.232 32.044 31.700 0.187 0.000 1.572 83 T N -3.092 111.416 114.554 -0.077 0.000 2.887 83 T HA 0.460 4.810 4.350 0.001 0.000 0.288 83 T C 0.665 174.895 174.700 -0.784 0.000 1.021 83 T CA -0.626 61.234 62.100 -0.399 0.000 1.000 83 T CB 2.020 70.728 68.868 -0.268 0.000 1.034 83 T HN -0.152 nan 8.240 nan 0.000 0.467 84 V N 0.253 119.279 119.914 -1.480 0.000 3.604 84 V HA 0.209 4.330 4.120 0.001 0.000 0.277 84 V C 1.833 177.327 176.094 -1.000 0.000 1.399 84 V CA 0.440 62.051 62.300 -1.148 0.000 1.034 84 V CB -1.698 29.361 31.823 -1.274 0.000 0.824 84 V HN 0.944 nan 8.190 nan 0.000 0.439 85 Y N 2.783 122.389 120.300 -1.157 0.000 2.298 85 Y HA -0.172 4.378 4.550 0.001 0.000 0.287 85 Y C 2.296 178.027 175.900 -0.281 0.000 1.164 85 Y CA 1.762 59.502 58.100 -0.601 0.000 1.229 85 Y CB -0.783 37.362 38.460 -0.525 0.000 0.977 85 Y HN 0.457 nan 8.280 nan 0.000 0.538 86 Q N 1.188 120.258 119.800 -1.216 0.000 2.482 86 Q HA 0.018 4.359 4.340 0.001 0.000 0.209 86 Q C 1.144 176.930 176.000 -0.357 0.000 0.961 86 Q CA 1.010 56.334 55.803 -0.798 0.000 0.945 86 Q CB -0.267 27.936 28.738 -0.891 0.000 1.012 86 Q HN 0.725 nan 8.270 nan 0.000 0.515 87 L N -0.228 120.795 121.223 -0.333 0.000 2.731 87 L HA 0.187 4.528 4.340 0.001 0.000 0.240 87 L C 1.943 178.724 176.870 -0.149 0.000 1.120 87 L CA -0.125 54.588 54.840 -0.212 0.000 0.913 87 L CB 0.005 41.941 42.059 -0.205 0.000 1.213 87 L HN 0.041 nan 8.230 nan 0.000 0.515 88 L N -0.243 120.916 121.223 -0.108 0.000 2.013 88 L HA -0.225 4.115 4.340 0.001 0.000 0.212 88 L C 2.521 179.375 176.870 -0.025 0.000 1.073 88 L CA 1.489 56.319 54.840 -0.016 0.000 0.753 88 L CB -0.462 41.637 42.059 0.066 0.000 0.890 88 L HN 0.213 nan 8.230 nan 0.000 0.432 89 S N -0.682 114.985 115.700 -0.055 0.000 2.425 89 S HA 0.025 4.495 4.470 0.001 0.000 0.225 89 S C 2.150 176.492 174.600 -0.430 0.000 1.024 89 S CA 0.778 58.916 58.200 -0.104 0.000 0.951 89 S CB -0.053 63.162 63.200 0.025 0.000 0.796 89 S HN 0.456 nan 8.310 nan 0.000 0.498 90 A N 1.208 123.654 122.820 -0.623 0.000 1.933 90 A HA -0.167 4.154 4.320 0.001 0.000 0.218 90 A C 2.449 179.877 177.584 -0.260 0.000 1.175 90 A CA 1.613 53.090 52.037 -0.933 0.000 0.628 90 A CB -1.380 17.342 19.000 -0.462 0.000 0.814 90 A HN 0.803 nan 8.150 nan 0.000 0.444 91 C N -0.182 119.043 119.300 -0.126 0.000 2.422 91 C HA 0.033 4.493 4.460 0.001 0.000 0.286 91 C C 2.617 177.607 174.990 0.000 0.000 1.412 91 C CA 0.891 59.901 59.018 -0.013 0.000 1.786 91 C CB -1.749 25.989 27.740 -0.003 0.000 1.835 91 C HN 0.693 nan 8.230 nan 0.000 0.533 92 S N -0.770 114.907 115.700 -0.038 0.000 2.593 92 S HA 0.082 4.552 4.470 0.001 0.000 0.217 92 S C 0.791 175.181 174.600 -0.351 0.000 0.966 92 S CA 0.422 58.519 58.200 -0.170 0.000 0.914 92 S CB -0.847 62.218 63.200 -0.226 0.000 0.776 92 S HN 0.829 nan 8.310 nan 0.000 0.523 93 H N -0.303 118.682 119.070 -0.141 0.000 2.893 93 H HA 0.504 5.060 4.556 0.001 0.000 0.270 93 H C -1.099 173.840 175.328 -0.647 0.000 1.095 93 H CA -0.435 55.428 56.048 -0.308 0.000 1.186 93 H CB 0.244 29.845 29.762 -0.268 0.000 1.562 93 H HN 0.376 nan 8.280 nan 0.000 0.536 94 F N 0.450 120.416 119.950 0.026 0.000 2.607 94 F HA 0.169 4.696 4.527 0.001 0.000 0.322 94 F C 0.874 176.672 175.800 -0.004 0.000 1.176 94 F CA -0.994 57.020 58.000 0.022 0.000 0.977 94 F CB 1.769 40.785 39.000 0.027 0.000 1.242 94 F HN 0.108 nan 8.300 nan 0.000 0.465 95 E N 0.318 120.593 120.200 0.126 0.000 2.230 95 E HA -0.053 4.297 4.350 0.001 0.000 0.192 95 E C -0.225 176.421 176.600 0.077 0.000 0.987 95 E CA 0.581 57.022 56.400 0.067 0.000 0.841 95 E CB 0.558 30.274 29.700 0.027 0.000 0.783 95 E HN 0.422 nan 8.360 nan 0.000 0.481 96 D N 1.038 121.504 120.400 0.110 0.000 2.471 96 D HA 0.297 4.938 4.640 0.001 0.000 0.245 96 D C -0.982 175.362 176.300 0.075 0.000 1.116 96 D CA -0.515 53.531 54.000 0.077 0.000 0.853 96 D CB 0.980 41.819 40.800 0.064 0.000 1.123 96 D HN 0.111 nan 8.370 nan 0.000 0.540 97 I N 2.399 122.994 120.570 0.041 0.000 2.465 97 I HA 0.220 4.391 4.170 0.001 0.000 0.291 97 I C 0.047 176.159 176.117 -0.008 0.000 1.014 97 I CA -0.611 60.693 61.300 0.005 0.000 1.093 97 I CB 2.322 40.322 38.000 -0.001 0.000 1.267 97 I HN 0.126 nan 8.210 nan 0.000 0.431 98 T N 7.017 121.553 114.554 -0.029 0.000 2.797 98 T HA 0.592 4.942 4.350 0.001 0.000 0.279 98 T C -0.148 174.523 174.700 -0.048 0.000 0.991 98 T CA -0.531 61.551 62.100 -0.030 0.000 0.979 98 T CB 1.230 70.081 68.868 -0.028 0.000 0.943 98 T HN 0.378 nan 8.240 nan 0.000 0.444 99 M N 2.581 122.156 119.600 -0.041 0.000 2.598 99 M HA 0.628 5.108 4.480 0.001 0.000 0.317 99 M C 0.188 176.457 176.300 -0.051 0.000 1.201 99 M CA -0.819 54.447 55.300 -0.057 0.000 0.971 99 M CB 2.212 34.779 32.600 -0.054 0.000 1.657 99 M HN 0.756 nan 8.290 nan 0.000 0.470 100 T N -1.803 112.713 114.554 -0.063 0.000 2.868 100 T HA 0.766 5.117 4.350 0.001 0.000 0.306 100 T C -1.607 173.054 174.700 -0.065 0.000 1.224 100 T CA -0.768 61.298 62.100 -0.056 0.000 1.012 100 T CB 2.618 71.453 68.868 -0.055 0.000 1.221 100 T HN 0.742 nan 8.240 nan 0.000 0.499 101 D N -0.708 119.658 120.400 -0.058 0.000 2.694 101 D HA 0.388 5.028 4.640 0.001 0.000 0.260 101 D C -0.295 175.986 176.300 -0.032 0.000 1.250 101 D CA -0.677 53.285 54.000 -0.064 0.000 0.763 101 D CB 1.353 42.099 40.800 -0.091 0.000 1.311 101 D HN 0.415 nan 8.370 nan 0.000 0.420 102 F N 1.267 121.096 119.950 -0.203 0.000 2.259 102 F HA 0.356 4.883 4.527 0.001 0.000 0.298 102 F C 0.014 175.726 175.800 -0.147 0.000 1.088 102 F CA 0.763 58.651 58.000 -0.187 0.000 1.358 102 F CB 0.221 39.064 39.000 -0.262 0.000 1.040 102 F HN 0.234 nan 8.300 nan 0.000 0.505 103 L N 0.952 122.080 121.223 -0.159 0.000 2.289 103 L HA 0.191 4.531 4.340 0.001 0.000 0.285 103 L C 1.403 178.197 176.870 -0.127 0.000 1.049 103 L CA -0.384 54.347 54.840 -0.180 0.000 0.804 103 L CB 1.559 43.551 42.059 -0.112 0.000 1.195 103 L HN -0.013 nan 8.230 nan 0.000 0.428 104 E N 2.644 122.771 120.200 -0.122 0.000 2.058 104 E HA -0.207 4.143 4.350 0.001 0.000 0.194 104 E C 1.661 178.256 176.600 -0.010 0.000 0.997 104 E CA 2.133 58.494 56.400 -0.064 0.000 0.801 104 E CB 0.014 29.680 29.700 -0.058 0.000 0.746 104 E HN 0.557 nan 8.360 nan 0.000 0.450 105 V N -0.604 119.321 119.914 0.020 0.000 2.392 105 V HA -0.284 3.836 4.120 0.001 0.000 0.249 105 V C 1.914 178.059 176.094 0.085 0.000 1.059 105 V CA 2.343 64.685 62.300 0.070 0.000 1.051 105 V CB -1.101 30.792 31.823 0.117 0.000 0.658 105 V HN 0.249 nan 8.190 nan 0.000 0.455 106 N N 0.279 119.013 118.700 0.057 0.000 2.142 106 N HA -0.104 4.636 4.740 0.001 0.000 0.186 106 N C 2.117 177.652 175.510 0.042 0.000 1.023 106 N CA 1.349 54.431 53.050 0.054 0.000 0.852 106 N CB -0.189 38.281 38.487 -0.029 0.000 0.998 106 N HN 0.483 nan 8.380 nan 0.000 0.424 107 R N 0.902 121.409 120.500 0.011 0.000 2.096 107 R HA -0.114 4.226 4.340 0.001 0.000 0.235 107 R C 2.063 178.392 176.300 0.047 0.000 1.127 107 R CA 1.126 57.236 56.100 0.015 0.000 0.968 107 R CB -0.156 30.137 30.300 -0.011 0.000 0.861 107 R HN 0.405 nan 8.270 nan 0.000 0.440 108 Q N 0.046 119.878 119.800 0.054 0.000 2.119 108 Q HA -0.196 4.144 4.340 0.001 0.000 0.201 108 Q C 1.907 177.971 176.000 0.107 0.000 0.972 108 Q CA 1.393 57.239 55.803 0.071 0.000 0.847 108 Q CB 0.052 28.829 28.738 0.066 0.000 0.903 108 Q HN 0.216 nan 8.270 nan 0.000 0.433 109 E N 0.743 121.017 120.200 0.124 0.000 2.106 109 E HA -0.131 4.220 4.350 0.001 0.000 0.192 109 E C 1.722 178.450 176.600 0.213 0.000 0.984 109 E CA 0.752 57.255 56.400 0.171 0.000 0.806 109 E CB -0.091 29.714 29.700 0.174 0.000 0.750 109 E HN 0.275 nan 8.360 nan 0.000 0.458 110 L N -0.445 120.880 121.223 0.170 0.000 2.046 110 L HA -0.102 4.238 4.340 0.001 0.000 0.208 110 L C 2.491 179.503 176.870 0.237 0.000 1.077 110 L CA 1.316 56.272 54.840 0.193 0.000 0.747 110 L CB -0.803 41.318 42.059 0.102 0.000 0.896 110 L HN 0.341 nan 8.230 nan 0.000 0.432 111 G N -0.548 108.350 108.800 0.162 0.000 2.422 111 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 111 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 111 G C 1.741 176.734 174.900 0.155 0.000 1.146 111 G CA 0.339 45.519 45.100 0.134 0.000 0.769 111 G HN 0.251 nan 8.290 nan 0.000 0.547 112 R N -1.311 119.299 120.500 0.184 0.000 2.105 112 R HA -0.131 4.210 4.340 0.001 0.000 0.239 112 R C 2.215 178.667 176.300 0.254 0.000 1.135 112 R CA 1.463 57.678 56.100 0.191 0.000 0.967 112 R CB -0.289 30.132 30.300 0.202 0.000 0.861 112 R HN 0.585 nan 8.270 nan 0.000 0.442 113 W N 0.541 121.935 121.300 0.157 0.000 2.539 113 W HA 0.051 4.712 4.660 0.001 0.000 0.281 113 W C 1.504 178.102 176.519 0.132 0.000 1.220 113 W CA 0.557 58.016 57.345 0.189 0.000 1.332 113 W CB -0.057 29.578 29.460 0.292 0.000 1.095 113 W HN -0.083 nan 8.180 nan 0.000 0.571 114 L N 0.585 121.963 121.223 0.259 0.000 2.083 114 L HA -0.217 4.123 4.340 0.001 0.000 0.209 114 L C 1.996 178.809 176.870 -0.095 0.000 1.083 114 L CA 1.027 55.898 54.840 0.051 0.000 0.752 114 L CB -0.707 41.436 42.059 0.140 0.000 0.899 114 L HN -0.002 nan 8.230 nan 0.000 0.433 115 Q N 0.012 119.791 119.800 -0.035 0.000 2.280 115 Q HA 0.026 4.367 4.340 0.001 0.000 0.201 115 Q C 0.089 176.046 176.000 -0.072 0.000 0.890 115 Q CA 0.029 55.806 55.803 -0.044 0.000 0.947 115 Q CB 0.220 28.960 28.738 0.003 0.000 1.081 115 Q HN 0.468 nan 8.270 nan 0.000 0.502 116 E N 0.593 120.710 120.200 -0.138 0.000 2.494 116 E HA -0.239 4.112 4.350 0.001 0.000 0.249 116 E C -0.557 176.028 176.600 -0.025 0.000 1.184 116 E CA 0.532 56.858 56.400 -0.123 0.000 0.727 116 E CB -1.262 28.355 29.700 -0.138 0.000 1.281 116 E HN 0.520 nan 8.360 nan 0.000 0.405 117 E N 0.453 120.663 120.200 0.017 0.000 2.416 117 E HA 0.145 4.496 4.350 0.001 0.000 0.254 117 E C -2.184 174.453 176.600 0.061 0.000 1.241 117 E CA -1.540 54.884 56.400 0.041 0.000 0.969 117 E CB 0.265 30.000 29.700 0.058 0.000 0.999 117 E HN -0.035 nan 8.360 nan 0.000 0.481 118 P HA 0.081 nan 4.420 nan 0.000 0.271 118 P C 0.157 177.506 177.300 0.081 0.000 1.220 118 P CA 0.552 63.688 63.100 0.060 0.000 0.768 118 P CB 0.653 32.381 31.700 0.047 0.000 0.848 119 G N 1.886 110.737 108.800 0.084 0.000 2.159 119 G HA2 -0.183 3.778 3.960 0.001 0.000 0.256 119 G HA3 -0.183 3.778 3.960 0.001 0.000 0.256 119 G C 0.512 175.498 174.900 0.143 0.000 0.977 119 G CA -0.032 45.125 45.100 0.096 0.000 0.652 119 G HN 0.849 nan 8.290 nan 0.000 0.531 120 A N -0.323 122.603 122.820 0.176 0.000 2.547 120 A HA 0.485 4.805 4.320 0.001 0.000 0.233 120 A C 0.372 178.131 177.584 0.292 0.000 1.067 120 A CA 0.327 52.535 52.037 0.285 0.000 0.763 120 A CB 0.158 19.360 19.000 0.338 0.000 1.007 120 A HN 1.347 nan 8.150 nan 0.000 0.506 121 F N 1.428 121.493 119.950 0.192 0.000 2.518 121 F HA 0.219 4.746 4.527 0.001 0.000 0.359 121 F C 0.784 176.591 175.800 0.013 0.000 1.118 121 F CA 0.119 58.111 58.000 -0.013 0.000 1.287 121 F CB 0.470 39.357 39.000 -0.189 0.000 1.132 121 F HN 0.643 nan 8.300 nan 0.000 0.587 122 N N 5.171 123.374 118.700 -0.829 0.000 2.469 122 N HA 0.065 4.806 4.740 0.001 0.000 0.239 122 N C -0.452 174.748 175.510 -0.517 0.000 1.053 122 N CA -0.313 52.478 53.050 -0.432 0.000 0.937 122 N CB -0.037 38.219 38.487 -0.385 0.000 1.163 122 N HN 0.658 nan 8.380 nan 0.000 0.509 123 W N 1.748 123.098 121.300 0.084 0.000 3.290 123 W HA 0.069 4.730 4.660 0.001 0.000 0.287 123 W C 2.163 178.792 176.519 0.184 0.000 1.288 123 W CA -0.045 57.377 57.345 0.129 0.000 1.725 123 W CB 0.130 29.518 29.460 -0.120 0.000 1.103 123 W HN 0.639 nan 8.180 nan 0.000 0.670 124 S N 0.199 116.022 115.700 0.204 0.000 2.400 124 S HA -0.275 4.195 4.470 0.001 0.000 0.232 124 S C 1.869 176.348 174.600 -0.201 0.000 1.025 124 S CA 1.235 59.357 58.200 -0.130 0.000 0.993 124 S CB -0.375 62.449 63.200 -0.628 0.000 0.808 124 S HN 0.070 nan 8.310 nan 0.000 0.478 125 M N 0.466 120.014 119.600 -0.086 0.000 2.149 125 M HA -0.034 4.447 4.480 0.001 0.000 0.261 125 M C 2.005 178.323 176.300 0.030 0.000 1.064 125 M CA 1.437 56.688 55.300 -0.081 0.000 1.102 125 M CB -1.729 30.772 32.600 -0.165 0.000 1.369 125 M HN 0.408 nan 8.290 nan 0.000 0.408 126 Y N 0.447 120.852 120.300 0.175 0.000 2.184 126 Y HA -0.092 4.459 4.550 0.001 0.000 0.290 126 Y C 2.773 178.812 175.900 0.233 0.000 1.129 126 Y CA 1.481 59.727 58.100 0.243 0.000 1.144 126 Y CB -0.972 37.712 38.460 0.373 0.000 0.995 126 Y HN 0.228 nan 8.280 nan 0.000 0.513 127 S N 0.191 116.128 115.700 0.395 0.000 2.368 127 S HA -0.341 4.129 4.470 0.001 0.000 0.226 127 S C 1.903 176.674 174.600 0.285 0.000 1.044 127 S CA 1.955 60.366 58.200 0.352 0.000 1.062 127 S CB -0.593 62.894 63.200 0.479 0.000 0.931 127 S HN 0.532 nan 8.310 nan 0.000 0.440 128 Q N -0.127 119.770 119.800 0.161 0.000 2.084 128 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 128 Q C 2.141 178.164 176.000 0.039 0.000 0.978 128 Q CA 1.342 57.190 55.803 0.076 0.000 0.844 128 Q CB -0.227 28.424 28.738 -0.145 0.000 0.898 128 Q HN 0.656 nan 8.270 nan 0.000 0.426 129 H N -0.539 118.553 119.070 0.036 0.000 2.395 129 H HA 0.026 4.582 4.556 0.001 0.000 0.299 129 H C 2.082 177.451 175.328 0.068 0.000 1.070 129 H CA 1.074 57.139 56.048 0.027 0.000 1.356 129 H CB 0.148 29.893 29.762 -0.027 0.000 1.401 129 H HN 0.315 nan 8.280 nan 0.000 0.524 130 A N 0.612 123.561 122.820 0.215 0.000 1.908 130 A HA -0.186 4.135 4.320 0.001 0.000 0.218 130 A C 2.780 180.434 177.584 0.116 0.000 1.181 130 A CA 1.547 53.681 52.037 0.162 0.000 0.627 130 A CB -1.122 17.981 19.000 0.172 0.000 0.818 130 A HN 0.474 nan 8.150 nan 0.000 0.445 131 C N -1.435 117.940 119.300 0.125 0.000 2.432 131 C HA -0.083 4.377 4.460 0.001 0.000 0.277 131 C C 2.519 177.539 174.990 0.051 0.000 1.249 131 C CA 1.073 60.150 59.018 0.098 0.000 1.725 131 C CB -1.473 26.351 27.740 0.140 0.000 2.028 131 C HN 0.590 nan 8.230 nan 0.000 0.477 132 L N 0.658 121.886 121.223 0.009 0.000 1.990 132 L HA -0.157 4.184 4.340 0.001 0.000 0.213 132 L C 2.260 179.131 176.870 0.003 0.000 1.072 132 L CA 1.873 56.694 54.840 -0.032 0.000 0.755 132 L CB -0.777 41.198 42.059 -0.141 0.000 0.889 132 L HN 0.346 nan 8.230 nan 0.000 0.432 133 I N -1.236 119.352 120.570 0.030 0.000 2.202 133 I HA -0.271 3.899 4.170 0.001 0.000 0.242 133 I C 2.296 178.431 176.117 0.030 0.000 1.091 133 I CA 1.117 62.438 61.300 0.035 0.000 1.368 133 I CB -0.329 37.702 38.000 0.050 0.000 1.058 133 I HN 0.317 nan 8.210 nan 0.000 0.410 134 E N 0.725 120.951 120.200 0.042 0.000 2.204 134 E HA -0.110 4.240 4.350 0.001 0.000 0.195 134 E C 1.348 177.967 176.600 0.032 0.000 0.990 134 E CA 0.716 57.142 56.400 0.043 0.000 0.821 134 E CB -0.148 29.586 29.700 0.056 0.000 0.750 134 E HN 0.610 nan 8.360 nan 0.000 0.477 135 G N 1.556 110.372 108.800 0.027 0.000 2.273 135 G HA2 -0.329 3.632 3.960 0.001 0.000 0.280 135 G HA3 -0.329 3.632 3.960 0.001 0.000 0.280 135 G C 0.337 175.247 174.900 0.018 0.000 1.047 135 G CA 0.848 45.960 45.100 0.019 0.000 0.869 135 G HN 0.255 nan 8.290 nan 0.000 0.502 136 K N -0.412 120.000 120.400 0.019 0.000 2.414 136 K HA 0.466 4.786 4.320 0.001 0.000 0.204 136 K C 1.732 178.338 176.600 0.010 0.000 1.026 136 K CA 0.128 56.422 56.287 0.012 0.000 1.108 136 K CB 0.732 33.237 32.500 0.008 0.000 0.855 136 K HN 1.216 nan 8.250 nan 0.000 0.517 137 G N 2.270 111.079 108.800 0.015 0.000 2.203 137 G HA2 -0.354 3.606 3.960 0.001 0.000 0.263 137 G HA3 -0.354 3.606 3.960 0.001 0.000 0.263 137 G C -0.199 174.711 174.900 0.017 0.000 1.012 137 G CA 0.437 45.546 45.100 0.015 0.000 0.749 137 G HN 0.498 nan 8.290 nan 0.000 0.512 138 E N 0.149 120.364 120.200 0.024 0.000 2.373 138 E HA 0.389 4.739 4.350 0.001 0.000 0.267 138 E C 1.418 178.045 176.600 0.045 0.000 1.032 138 E CA -0.322 56.093 56.400 0.024 0.000 0.889 138 E CB 0.316 30.032 29.700 0.027 0.000 0.984 138 E HN 0.677 nan 8.360 nan 0.000 0.425 139 C N 5.390 124.698 119.300 0.012 0.000 2.604 139 C HA 0.289 4.749 4.460 0.001 0.000 0.396 139 C C 1.830 176.835 174.990 0.025 0.000 1.282 139 C CA -0.741 58.278 59.018 0.000 0.000 2.292 139 C CB -0.349 27.324 27.740 -0.112 0.000 2.633 139 C HN 1.064 nan 8.230 nan 0.000 0.620 140 W N 1.658 122.988 121.300 0.049 0.000 2.402 140 W HA -0.047 4.614 4.660 0.001 0.000 0.286 140 W C 1.416 177.991 176.519 0.093 0.000 1.221 140 W CA 1.238 58.633 57.345 0.082 0.000 1.257 140 W CB -1.151 28.369 29.460 0.101 0.000 1.120 140 W HN 0.771 nan 8.180 nan 0.000 0.551 141 Q N 1.301 120.680 119.800 -0.701 0.000 2.124 141 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 141 Q C 1.673 177.556 176.000 -0.195 0.000 0.977 141 Q CA 2.246 57.714 55.803 -0.558 0.000 0.850 141 Q CB -0.622 27.675 28.738 -0.734 0.000 0.901 141 Q HN 0.132 nan 8.270 nan 0.000 0.429 142 D N 0.121 120.431 120.400 -0.150 0.000 2.144 142 D HA -0.148 4.492 4.640 0.001 0.000 0.199 142 D C 1.672 177.971 176.300 -0.002 0.000 0.984 142 D CA 1.115 55.073 54.000 -0.071 0.000 0.834 142 D CB -0.075 40.689 40.800 -0.061 0.000 0.955 142 D HN 0.095 nan 8.370 nan 0.000 0.465 143 K N 1.265 121.698 120.400 0.056 0.000 2.026 143 K HA -0.125 4.196 4.320 0.001 0.000 0.208 143 K C 1.763 178.458 176.600 0.158 0.000 1.048 143 K CA 1.365 57.721 56.287 0.115 0.000 0.929 143 K CB -0.109 32.500 32.500 0.182 0.000 0.713 143 K HN 0.095 nan 8.250 nan 0.000 0.439 144 E N 0.019 120.352 120.200 0.221 0.000 2.072 144 E HA -0.191 4.159 4.350 0.001 0.000 0.191 144 E C 2.212 178.878 176.600 0.110 0.000 0.985 144 E CA 0.914 57.491 56.400 0.294 0.000 0.801 144 E CB -0.168 29.762 29.700 0.383 0.000 0.750 144 E HN 0.303 nan 8.360 nan 0.000 0.452 145 R N 1.344 121.857 120.500 0.021 0.000 2.091 145 R HA -0.247 4.094 4.340 0.001 0.000 0.238 145 R C 2.359 178.656 176.300 -0.004 0.000 1.136 145 R CA 2.022 58.103 56.100 -0.031 0.000 0.959 145 R CB -0.148 30.119 30.300 -0.055 0.000 0.856 145 R HN 0.183 nan 8.270 nan 0.000 0.437 146 Q N 0.196 120.008 119.800 0.018 0.000 2.079 146 Q HA -0.171 4.170 4.340 0.001 0.000 0.200 146 Q C 2.164 178.187 176.000 0.039 0.000 0.974 146 Q CA 1.414 57.227 55.803 0.016 0.000 0.840 146 Q CB -0.118 28.625 28.738 0.008 0.000 0.898 146 Q HN 0.342 nan 8.270 nan 0.000 0.430 147 L N 1.038 122.311 121.223 0.083 0.000 2.017 147 L HA -0.159 4.182 4.340 0.001 0.000 0.208 147 L C 2.242 179.183 176.870 0.117 0.000 1.073 147 L CA 1.847 56.758 54.840 0.117 0.000 0.745 147 L CB -0.451 41.735 42.059 0.212 0.000 0.894 147 L HN 0.138 nan 8.230 nan 0.000 0.432 148 R N -0.748 119.808 120.500 0.093 0.000 2.127 148 R HA -0.117 4.224 4.340 0.001 0.000 0.238 148 R C 2.126 178.432 176.300 0.010 0.000 1.134 148 R CA 1.202 57.314 56.100 0.020 0.000 0.975 148 R CB -0.501 29.719 30.300 -0.133 0.000 0.865 148 R HN 0.556 nan 8.270 nan 0.000 0.447 149 A N 0.770 123.593 122.820 0.006 0.000 1.935 149 A HA -0.053 4.267 4.320 0.001 0.000 0.214 149 A C 1.936 179.527 177.584 0.012 0.000 1.178 149 A CA 0.692 52.728 52.037 -0.001 0.000 0.640 149 A CB -0.064 18.931 19.000 -0.009 0.000 0.825 149 A HN 0.169 nan 8.150 nan 0.000 0.447 150 R N -0.577 119.937 120.500 0.024 0.000 2.200 150 R HA 0.101 4.441 4.340 0.001 0.000 0.208 150 R C -0.195 176.125 176.300 0.033 0.000 1.033 150 R CA 0.180 56.298 56.100 0.030 0.000 1.000 150 R CB -0.097 30.226 30.300 0.038 0.000 0.906 150 R HN 0.270 nan 8.270 nan 0.000 0.462 151 V N 3.267 123.203 119.914 0.037 0.000 2.403 151 V HA -0.022 4.099 4.120 0.001 0.000 0.265 151 V C 0.885 176.994 176.094 0.025 0.000 1.034 151 V CA 0.504 62.823 62.300 0.033 0.000 1.036 151 V CB 0.907 32.761 31.823 0.052 0.000 1.032 151 V HN 0.146 nan 8.190 nan 0.000 0.478 152 K N 4.727 125.138 120.400 0.018 0.000 2.166 152 K HA 0.120 4.440 4.320 0.001 0.000 0.201 152 K C 0.804 177.411 176.600 0.011 0.000 1.052 152 K CA 0.819 57.115 56.287 0.014 0.000 0.969 152 K CB 0.150 32.658 32.500 0.013 0.000 0.761 152 K HN 0.777 nan 8.250 nan 0.000 0.459 153 R N -0.755 119.750 120.500 0.008 0.000 2.643 153 R HA 0.483 4.823 4.340 0.001 0.000 0.269 153 R C -1.345 174.955 176.300 0.001 0.000 1.037 153 R CA -0.690 55.413 56.100 0.004 0.000 0.894 153 R CB 1.353 31.652 30.300 -0.000 0.000 1.238 153 R HN -0.262 nan 8.270 nan 0.000 0.459 154 V N 4.099 124.014 119.914 0.002 0.000 2.357 154 V HA 0.435 4.556 4.120 0.001 0.000 0.284 154 V C -0.205 175.880 176.094 -0.014 0.000 1.018 154 V CA -0.633 61.664 62.300 -0.005 0.000 0.841 154 V CB 1.258 33.085 31.823 0.007 0.000 0.991 154 V HN 0.546 nan 8.190 nan 0.000 0.437 155 L N 6.514 127.723 121.223 -0.024 0.000 2.342 155 L HA 0.613 4.954 4.340 0.001 0.000 0.271 155 L C -2.575 174.272 176.870 -0.038 0.000 1.008 155 L CA -2.122 52.701 54.840 -0.028 0.000 0.818 155 L CB 2.573 44.617 42.059 -0.025 0.000 1.296 155 L HN 0.363 nan 8.230 nan 0.000 0.427 156 P HA 0.339 nan 4.420 nan 0.000 0.272 156 P C -1.001 176.281 177.300 -0.030 0.000 1.223 156 P CA -0.020 63.045 63.100 -0.058 0.000 0.784 156 P CB 1.044 32.696 31.700 -0.080 0.000 0.923 157 I N 0.823 121.392 120.570 -0.001 0.000 2.842 157 I HA 0.425 4.596 4.170 0.001 0.000 0.297 157 I C -2.059 174.119 176.117 0.102 0.000 1.380 157 I CA -0.629 60.682 61.300 0.018 0.000 1.018 157 I CB 2.479 40.468 38.000 -0.018 0.000 1.311 157 I HN 0.175 nan 8.210 nan 0.000 0.439 158 D N 5.222 125.656 120.400 0.057 0.000 2.686 158 D HA 0.266 4.906 4.640 0.001 0.000 0.249 158 D C 0.503 176.736 176.300 -0.111 0.000 1.260 158 D CA -0.414 53.589 54.000 0.004 0.000 0.910 158 D CB 2.211 43.084 40.800 0.122 0.000 1.323 158 D HN 0.374 nan 8.370 nan 0.000 0.561 159 V N 2.552 122.314 119.914 -0.253 0.000 2.970 159 V HA -0.048 4.072 4.120 0.001 0.000 0.260 159 V C 1.618 177.727 176.094 0.026 0.000 1.100 159 V CA 1.004 63.212 62.300 -0.153 0.000 1.122 159 V CB -0.761 30.933 31.823 -0.215 0.000 0.721 159 V HN 0.526 nan 8.190 nan 0.000 0.483 160 H N 0.335 119.440 119.070 0.059 0.000 2.457 160 H HA 0.116 4.673 4.556 0.001 0.000 0.294 160 H C 0.865 176.151 175.328 -0.070 0.000 1.064 160 H CA 0.824 56.939 56.048 0.112 0.000 1.330 160 H CB -0.178 29.592 29.762 0.013 0.000 1.395 160 H HN 0.509 nan 8.280 nan 0.000 0.541 161 Q N 1.320 121.083 119.800 -0.061 0.000 2.304 161 Q HA 0.078 4.418 4.340 0.001 0.000 0.260 161 Q C -1.642 174.049 176.000 -0.514 0.000 0.965 161 Q CA -1.924 53.753 55.803 -0.211 0.000 0.898 161 Q CB 0.643 29.329 28.738 -0.087 0.000 1.196 161 Q HN 0.151 nan 8.270 nan 0.000 0.402 162 P HA -0.129 nan 4.420 nan 0.000 0.221 162 P C -0.208 176.971 177.300 -0.201 0.000 1.145 162 P CA 1.363 64.156 63.100 -0.511 0.000 0.795 162 P CB 0.445 31.996 31.700 -0.248 0.000 0.775 163 Q N -0.987 118.724 119.800 -0.149 0.000 2.700 163 Q HA 0.192 4.532 4.340 0.001 0.000 0.249 163 Q C -2.029 173.933 176.000 -0.064 0.000 1.033 163 Q CA -1.716 54.042 55.803 -0.075 0.000 0.804 163 Q CB 1.198 29.905 28.738 -0.051 0.000 1.164 163 Q HN 0.159 nan 8.270 nan 0.000 0.500 164 P HA -0.128 nan 4.420 nan 0.000 0.220 164 P C 0.731 178.016 177.300 -0.025 0.000 1.148 164 P CA 1.004 64.079 63.100 -0.041 0.000 0.803 164 P CB 0.365 32.050 31.700 -0.025 0.000 0.782 165 L N -2.223 118.985 121.223 -0.024 0.000 2.628 165 L HA 0.287 4.628 4.340 0.001 0.000 0.229 165 L C 1.172 178.031 176.870 -0.018 0.000 1.137 165 L CA -0.012 54.816 54.840 -0.020 0.000 0.909 165 L CB -0.833 41.215 42.059 -0.019 0.000 1.137 165 L HN 0.111 nan 8.230 nan 0.000 0.470 166 G N -0.071 108.717 108.800 -0.020 0.000 2.693 166 G HA2 -0.267 3.693 3.960 0.001 0.000 0.226 166 G HA3 -0.267 3.693 3.960 0.001 0.000 0.226 166 G C 0.504 175.393 174.900 -0.018 0.000 1.354 166 G CA -0.090 45.000 45.100 -0.018 0.000 0.873 166 G HN 0.220 nan 8.290 nan 0.000 0.562 167 A N -0.790 122.021 122.820 -0.015 0.000 1.864 167 A HA 0.569 4.889 4.320 0.001 0.000 0.213 167 A C 2.347 179.924 177.584 -0.011 0.000 1.266 167 A CA 1.992 54.021 52.037 -0.013 0.000 0.612 167 A CB -0.674 18.319 19.000 -0.012 0.000 0.940 167 A HN 2.379 nan 8.150 nan 0.000 0.463 168 G N 1.433 110.227 108.800 -0.010 0.000 3.581 168 G HA2 0.375 4.335 3.960 0.001 0.000 0.255 168 G HA3 0.375 4.335 3.960 0.001 0.000 0.255 168 G C 0.352 175.247 174.900 -0.008 0.000 1.121 168 G CA 0.494 45.589 45.100 -0.008 0.000 1.739 168 G HN 0.668 nan 8.290 nan 0.000 0.646 169 S N 0.567 116.262 115.700 -0.009 0.000 2.516 169 S HA 0.230 4.701 4.470 0.001 0.000 0.282 169 S C -1.072 173.524 174.600 -0.006 0.000 1.286 169 S CA -0.880 57.315 58.200 -0.009 0.000 1.066 169 S CB 1.765 64.959 63.200 -0.010 0.000 0.884 169 S HN 0.112 nan 8.310 nan 0.000 0.491 170 P HA 0.147 nan 4.420 nan 0.000 0.226 170 P C 0.315 177.614 177.300 -0.002 0.000 1.153 170 P CA 0.662 63.760 63.100 -0.003 0.000 0.777 170 P CB -0.164 31.533 31.700 -0.004 0.000 0.794 171 A N 1.333 124.151 122.820 -0.004 0.000 2.488 171 A HA 0.347 4.667 4.320 0.001 0.000 0.249 171 A C -2.208 175.377 177.584 0.002 0.000 1.083 171 A CA -1.038 50.997 52.037 -0.002 0.000 0.768 171 A CB -0.755 18.239 19.000 -0.009 0.000 1.017 171 A HN 0.037 nan 8.150 nan 0.000 0.496 172 P HA 0.344 nan 4.420 nan 0.000 0.276 172 P C -0.875 176.434 177.300 0.014 0.000 1.264 172 P CA 0.321 63.429 63.100 0.014 0.000 0.769 172 P CB 0.421 32.135 31.700 0.024 0.000 0.840 173 L N 5.451 126.681 121.223 0.011 0.000 2.333 173 L HA 0.613 4.953 4.340 0.001 0.000 0.269 173 L C -1.792 175.086 176.870 0.013 0.000 1.010 173 L CA -2.057 52.789 54.840 0.010 0.000 0.818 173 L CB 1.364 43.425 42.059 0.003 0.000 1.306 173 L HN 0.251 nan 8.230 nan 0.000 0.430 174 P HA 0.461 nan 4.420 nan 0.000 0.278 174 P C -0.964 176.352 177.300 0.027 0.000 1.258 174 P CA -0.589 62.520 63.100 0.015 0.000 0.811 174 P CB 0.858 32.564 31.700 0.011 0.000 1.063 175 A N 0.706 123.541 122.820 0.025 0.000 2.371 175 A HA 0.167 4.487 4.320 0.001 0.000 0.257 175 A C 0.901 178.524 177.584 0.064 0.000 1.089 175 A CA -0.326 51.731 52.037 0.033 0.000 0.794 175 A CB -0.086 18.914 19.000 0.000 0.000 1.029 175 A HN 0.577 nan 8.150 nan 0.000 0.488 176 D N 0.308 120.778 120.400 0.117 0.000 2.269 176 D HA 0.224 4.864 4.640 0.001 0.000 0.208 176 D C 0.600 177.016 176.300 0.193 0.000 0.963 176 D CA 1.868 55.986 54.000 0.198 0.000 0.864 176 D CB 0.181 41.194 40.800 0.355 0.000 0.936 176 D HN 0.728 nan 8.370 nan 0.000 0.505 177 A N -0.112 122.741 122.820 0.055 0.000 2.605 177 A HA 0.619 4.939 4.320 0.001 0.000 0.294 177 A C -1.572 175.951 177.584 -0.102 0.000 1.062 177 A CA -0.642 51.385 52.037 -0.015 0.000 0.682 177 A CB 1.032 19.942 19.000 -0.151 0.000 1.278 177 A HN 0.032 nan 8.150 nan 0.000 0.410 178 L N 1.072 122.263 121.223 -0.053 0.000 2.354 178 L HA 0.794 5.135 4.340 0.001 0.000 0.269 178 L C -0.815 175.997 176.870 -0.096 0.000 1.005 178 L CA -1.145 53.648 54.840 -0.077 0.000 0.819 178 L CB 2.084 44.122 42.059 -0.035 0.000 1.311 178 L HN 0.482 nan 8.230 nan 0.000 0.423 179 V N 0.885 120.731 119.914 -0.113 0.000 2.769 179 V HA 0.676 4.796 4.120 0.001 0.000 0.312 179 V C -0.503 175.518 176.094 -0.121 0.000 1.061 179 V CA -0.448 61.785 62.300 -0.112 0.000 0.931 179 V CB 2.079 33.839 31.823 -0.105 0.000 1.010 179 V HN 0.771 nan 8.190 nan 0.000 0.433 180 S N 2.367 117.990 115.700 -0.128 0.000 2.626 180 S HA 0.765 5.236 4.470 0.001 0.000 0.275 180 S C -0.970 173.547 174.600 -0.138 0.000 1.175 180 S CA 0.057 58.185 58.200 -0.120 0.000 0.982 180 S CB 1.318 64.454 63.200 -0.107 0.000 1.093 180 S HN 1.314 nan 8.310 nan 0.000 0.472 181 A N 3.247 126.004 122.820 -0.106 0.000 2.304 181 A HA 0.795 5.116 4.320 0.001 0.000 0.314 181 A C -0.043 177.576 177.584 0.058 0.000 1.187 181 A CA -0.529 51.425 52.037 -0.138 0.000 0.810 181 A CB -0.382 18.632 19.000 0.023 0.000 1.183 181 A HN 1.477 nan 8.150 nan 0.000 0.487 182 F N 0.307 120.270 119.950 0.022 0.000 3.057 182 F HA -0.310 4.217 4.527 0.001 0.000 0.287 182 F C 1.567 177.395 175.800 0.048 0.000 0.834 182 F CA 0.752 58.778 58.000 0.043 0.000 1.147 182 F CB -1.774 37.281 39.000 0.091 0.000 1.245 182 F HN 0.678 nan 8.300 nan 0.000 0.509 183 C N 0.176 119.555 119.300 0.131 0.000 3.096 183 C HA 0.118 4.578 4.460 0.001 0.000 0.284 183 C C 2.624 177.665 174.990 0.086 0.000 1.379 183 C CA 0.954 60.009 59.018 0.062 0.000 1.686 183 C CB -1.073 26.647 27.740 -0.034 0.000 2.129 183 C HN 0.488 nan 8.230 nan 0.000 0.586 184 L N 2.246 123.504 121.223 0.059 0.000 1.997 184 L HA -0.170 4.170 4.340 0.001 0.000 0.216 184 L C 2.847 179.911 176.870 0.323 0.000 1.074 184 L CA 2.503 57.365 54.840 0.037 0.000 0.763 184 L CB -1.306 40.574 42.059 -0.297 0.000 0.890 184 L HN 0.606 nan 8.230 nan 0.000 0.434 185 E N 1.265 121.789 120.200 0.541 0.000 2.204 185 E HA -0.208 4.142 4.350 0.001 0.000 0.195 185 E C 1.951 178.755 176.600 0.340 0.000 0.990 185 E CA 1.531 58.220 56.400 0.483 0.000 0.821 185 E CB -0.235 29.668 29.700 0.339 0.000 0.750 185 E HN 0.460 nan 8.360 nan 0.000 0.477 186 A N 1.446 124.458 122.820 0.321 0.000 2.169 186 A HA 0.080 4.401 4.320 0.001 0.000 0.212 186 A C 2.092 179.932 177.584 0.427 0.000 1.153 186 A CA 0.962 53.231 52.037 0.387 0.000 0.756 186 A CB -0.095 19.125 19.000 0.367 0.000 0.813 186 A HN 0.284 nan 8.150 nan 0.000 0.471 187 V N -4.080 115.999 119.914 0.276 0.000 3.276 187 V HA 0.427 4.547 4.120 0.001 0.000 0.319 187 V C 0.055 176.327 176.094 0.298 0.000 1.427 187 V CA -0.009 62.422 62.300 0.219 0.000 1.102 187 V CB -0.184 31.582 31.823 -0.095 0.000 1.020 187 V HN 0.126 nan 8.190 nan 0.000 0.456 188 S N 2.166 118.038 115.700 0.287 0.000 2.561 188 S HA 0.608 5.078 4.470 0.001 0.000 0.303 188 S C -2.077 172.641 174.600 0.196 0.000 1.110 188 S CA -0.668 57.685 58.200 0.255 0.000 1.034 188 S CB 2.316 65.701 63.200 0.308 0.000 1.010 188 S HN 0.262 nan 8.310 nan 0.000 0.482 189 P HA 0.034 nan 4.420 nan 0.000 0.221 189 P C -0.243 177.112 177.300 0.092 0.000 1.150 189 P CA 1.102 64.263 63.100 0.101 0.000 0.800 189 P CB -0.092 31.643 31.700 0.059 0.000 0.787 190 D N -4.036 116.422 120.400 0.097 0.000 2.692 190 D HA 0.089 4.730 4.640 0.001 0.000 0.290 190 D C 0.835 177.191 176.300 0.093 0.000 1.281 190 D CA -0.856 53.187 54.000 0.072 0.000 0.804 190 D CB -0.033 40.797 40.800 0.049 0.000 1.331 190 D HN -0.254 nan 8.370 nan 0.000 0.432 191 L N 0.035 121.287 121.223 0.050 0.000 1.978 191 L HA -0.259 4.081 4.340 0.001 0.000 0.218 191 L C 2.489 179.437 176.870 0.130 0.000 1.075 191 L CA 2.520 57.395 54.840 0.057 0.000 0.767 191 L CB -0.728 41.333 42.059 0.004 0.000 0.890 191 L HN 0.709 nan 8.230 nan 0.000 0.434 192 A N -1.625 121.244 122.820 0.081 0.000 1.933 192 A HA -0.215 4.106 4.320 0.001 0.000 0.218 192 A C 2.482 180.108 177.584 0.071 0.000 1.175 192 A CA 2.068 54.145 52.037 0.066 0.000 0.628 192 A CB -0.566 18.456 19.000 0.037 0.000 0.814 192 A HN 0.391 nan 8.150 nan 0.000 0.444 193 S N -1.690 114.063 115.700 0.088 0.000 2.368 193 S HA -0.101 4.370 4.470 0.001 0.000 0.224 193 S C 1.643 176.312 174.600 0.116 0.000 1.029 193 S CA 1.268 59.517 58.200 0.081 0.000 0.988 193 S CB -0.469 62.776 63.200 0.076 0.000 0.838 193 S HN 0.615 nan 8.310 nan 0.000 0.462 194 F N 2.307 122.269 119.950 0.020 0.000 2.126 194 F HA -0.188 4.340 4.527 0.001 0.000 0.299 194 F C 2.400 178.186 175.800 -0.023 0.000 1.096 194 F CA 2.138 60.148 58.000 0.016 0.000 1.255 194 F CB -0.500 38.512 39.000 0.020 0.000 0.997 194 F HN 0.223 nan 8.300 nan 0.000 0.479 195 Q N 0.758 120.655 119.800 0.161 0.000 2.050 195 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 195 Q C 2.348 178.277 176.000 -0.119 0.000 0.980 195 Q CA 1.906 57.734 55.803 0.041 0.000 0.840 195 Q CB -0.354 28.431 28.738 0.078 0.000 0.898 195 Q HN 0.370 nan 8.270 nan 0.000 0.424 196 R N -0.337 120.078 120.500 -0.143 0.000 2.083 196 R HA -0.107 4.234 4.340 0.001 0.000 0.237 196 R C 2.300 178.204 176.300 -0.659 0.000 1.137 196 R CA 1.212 57.106 56.100 -0.343 0.000 0.951 196 R CB -0.651 29.504 30.300 -0.242 0.000 0.851 196 R HN 0.387 nan 8.270 nan 0.000 0.434 197 A N 1.476 124.057 122.820 -0.399 0.000 1.892 197 A HA -0.212 4.108 4.320 0.001 0.000 0.218 197 A C 2.119 179.525 177.584 -0.297 0.000 1.188 197 A CA 1.424 53.280 52.037 -0.301 0.000 0.631 197 A CB -0.654 18.242 19.000 -0.173 0.000 0.822 197 A HN 0.274 nan 8.150 nan 0.000 0.447 198 L N 0.237 121.247 121.223 -0.355 0.000 2.043 198 L HA -0.223 4.118 4.340 0.001 0.000 0.212 198 L C 1.734 178.540 176.870 -0.107 0.000 1.075 198 L CA 2.700 57.388 54.840 -0.252 0.000 0.752 198 L CB -0.756 41.134 42.059 -0.281 0.000 0.891 198 L HN 0.393 nan 8.230 nan 0.000 0.432 199 D N -1.101 119.207 120.400 -0.152 0.000 2.104 199 D HA -0.222 4.418 4.640 0.001 0.000 0.194 199 D C 1.991 178.287 176.300 -0.007 0.000 0.994 199 D CA 2.045 55.993 54.000 -0.088 0.000 0.830 199 D CB -0.420 40.305 40.800 -0.125 0.000 0.959 199 D HN 0.615 nan 8.370 nan 0.000 0.452 200 H N 0.687 119.740 119.070 -0.028 0.000 2.290 200 H HA -0.091 4.466 4.556 0.001 0.000 0.298 200 H C 2.471 177.780 175.328 -0.032 0.000 1.087 200 H CA 1.261 57.292 56.048 -0.028 0.000 1.291 200 H CB -0.223 29.520 29.762 -0.030 0.000 1.369 200 H HN 0.247 nan 8.280 nan 0.000 0.492 201 I N -0.807 119.806 120.570 0.072 0.000 2.394 201 I HA -0.161 4.009 4.170 0.001 0.000 0.251 201 I C 1.840 177.984 176.117 0.045 0.000 1.136 201 I CA 1.523 62.840 61.300 0.028 0.000 1.425 201 I CB -0.496 37.491 38.000 -0.021 0.000 1.079 201 I HN 0.051 nan 8.210 nan 0.000 0.425 202 T N 1.338 115.931 114.554 0.065 0.000 2.849 202 T HA -0.164 4.187 4.350 0.001 0.000 0.270 202 T C 1.935 176.642 174.700 0.012 0.000 1.066 202 T CA 2.211 64.357 62.100 0.076 0.000 1.130 202 T CB -0.704 68.185 68.868 0.036 0.000 0.864 202 T HN 0.741 nan 8.240 nan 0.000 0.481 203 T N 0.749 115.313 114.554 0.016 0.000 3.007 203 T HA 0.057 4.408 4.350 0.001 0.000 0.270 203 T C 1.807 176.508 174.700 0.002 0.000 1.107 203 T CA 0.656 62.758 62.100 0.003 0.000 1.118 203 T CB -0.598 68.279 68.868 0.015 0.000 0.889 203 T HN 0.359 nan 8.240 nan 0.000 0.506 204 L N -0.429 120.800 121.223 0.010 0.000 2.418 204 L HA 0.367 4.707 4.340 0.001 0.000 0.218 204 L C 0.888 177.764 176.870 0.010 0.000 1.125 204 L CA -0.141 54.703 54.840 0.006 0.000 0.835 204 L CB -0.288 41.772 42.059 0.002 0.000 0.953 204 L HN 0.270 nan 8.230 nan 0.000 0.454 205 L N 1.017 122.250 121.223 0.017 0.000 2.292 205 L HA 0.274 4.614 4.340 0.001 0.000 0.284 205 L C 0.589 177.460 176.870 0.001 0.000 1.065 205 L CA -0.195 54.660 54.840 0.025 0.000 0.806 205 L CB 0.728 42.828 42.059 0.069 0.000 1.175 205 L HN 0.072 nan 8.230 nan 0.000 0.431 206 R N 5.895 126.402 120.500 0.011 0.000 2.623 206 R HA 0.226 4.567 4.340 0.001 0.000 0.271 206 R C -2.362 173.924 176.300 -0.024 0.000 1.043 206 R CA -1.107 54.994 56.100 0.001 0.000 1.083 206 R CB 0.297 30.612 30.300 0.025 0.000 0.974 206 R HN 0.483 nan 8.270 nan 0.000 0.436 207 P HA 0.047 nan 4.420 nan 0.000 0.265 207 P C 0.250 177.516 177.300 -0.056 0.000 1.193 207 P CA 1.041 64.104 63.100 -0.062 0.000 0.765 207 P CB 0.722 32.390 31.700 -0.052 0.000 0.823 208 G N 1.642 110.390 108.800 -0.087 0.000 2.225 208 G HA2 -0.193 3.768 3.960 0.001 0.000 0.254 208 G HA3 -0.193 3.768 3.960 0.001 0.000 0.254 208 G C 0.701 175.482 174.900 -0.198 0.000 0.988 208 G CA -0.019 45.019 45.100 -0.103 0.000 0.625 208 G HN 0.886 nan 8.290 nan 0.000 0.527 209 G N -0.690 108.029 108.800 -0.134 0.000 2.611 209 G HA2 0.506 4.467 3.960 0.001 0.000 0.273 209 G HA3 0.506 4.467 3.960 0.001 0.000 0.273 209 G C -0.332 174.418 174.900 -0.250 0.000 1.305 209 G CA -0.112 44.920 45.100 -0.112 0.000 1.010 209 G HN 0.503 nan 8.290 nan 0.000 0.509 210 H N -1.179 118.005 119.070 0.191 0.000 2.572 210 H HA 0.453 5.009 4.556 0.001 0.000 0.359 210 H C -1.059 174.347 175.328 0.129 0.000 1.134 210 H CA -0.523 55.659 56.048 0.224 0.000 1.187 210 H CB 2.262 32.179 29.762 0.259 0.000 1.597 210 H HN 0.346 nan 8.280 nan 0.000 0.524 211 L N 3.354 124.708 121.223 0.218 0.000 2.349 211 L HA 0.378 4.718 4.340 0.001 0.000 0.278 211 L C -1.463 175.370 176.870 -0.061 0.000 0.996 211 L CA -0.452 54.392 54.840 0.007 0.000 0.825 211 L CB 1.024 42.980 42.059 -0.172 0.000 1.243 211 L HN 0.450 nan 8.230 nan 0.000 0.412 212 L N 6.169 127.309 121.223 -0.139 0.000 2.265 212 L HA 0.518 4.859 4.340 0.001 0.000 0.289 212 L C -0.895 175.819 176.870 -0.261 0.000 1.033 212 L CA -0.618 54.061 54.840 -0.268 0.000 0.814 212 L CB 1.530 43.450 42.059 -0.230 0.000 1.203 212 L HN 0.569 nan 8.230 nan 0.000 0.423 213 L N 5.365 126.390 121.223 -0.331 0.000 2.362 213 L HA 0.662 5.003 4.340 0.001 0.000 0.275 213 L C -0.898 175.831 176.870 -0.235 0.000 0.998 213 L CA 0.008 54.736 54.840 -0.186 0.000 0.820 213 L CB 1.813 43.840 42.059 -0.053 0.000 1.270 213 L HN 0.416 nan 8.230 nan 0.000 0.415 214 I N 4.025 124.373 120.570 -0.370 0.000 2.608 214 I HA 0.881 5.051 4.170 0.001 0.000 0.295 214 I C 0.132 175.539 176.117 -1.183 0.000 1.049 214 I CA -0.458 60.413 61.300 -0.715 0.000 1.063 214 I CB 2.192 39.924 38.000 -0.446 0.000 1.248 214 I HN 0.765 nan 8.210 nan 0.000 0.424 215 G N 3.024 110.741 108.800 -1.806 0.000 2.559 215 G HA2 0.661 4.621 3.960 0.001 0.000 0.291 215 G HA3 0.661 4.621 3.960 0.001 0.000 0.291 215 G C -1.824 172.779 174.900 -0.495 0.000 1.424 215 G CA -0.521 43.888 45.100 -1.152 0.000 0.786 215 G HN 0.746 nan 8.290 nan 0.000 0.485 216 A N -0.432 122.485 122.820 0.162 0.000 2.354 216 A HA 0.744 5.064 4.320 0.001 0.000 0.269 216 A C -0.188 177.552 177.584 0.261 0.000 1.109 216 A CA -0.221 51.973 52.037 0.261 0.000 0.800 216 A CB 0.399 19.536 19.000 0.228 0.000 1.045 216 A HN 0.683 nan 8.150 nan 0.000 0.489 217 L N 1.968 123.307 121.223 0.193 0.000 2.296 217 L HA 0.376 4.717 4.340 0.001 0.000 0.286 217 L C 0.012 176.913 176.870 0.051 0.000 1.023 217 L CA -0.399 54.530 54.840 0.147 0.000 0.812 217 L CB 1.198 43.339 42.059 0.138 0.000 1.223 217 L HN 0.870 nan 8.230 nan 0.000 0.421 218 E N 0.852 121.065 120.200 0.022 0.000 2.586 218 E HA -0.245 4.106 4.350 0.001 0.000 0.259 218 E C -0.086 176.510 176.600 -0.006 0.000 1.107 218 E CA 0.836 57.234 56.400 -0.002 0.000 0.754 218 E CB -1.032 28.660 29.700 -0.012 0.000 1.335 218 E HN 0.782 nan 8.360 nan 0.000 0.411 219 E N 0.166 120.369 120.200 0.006 0.000 2.231 219 E HA 0.408 4.758 4.350 0.001 0.000 0.277 219 E C 0.840 177.456 176.600 0.028 0.000 0.999 219 E CA 0.416 56.800 56.400 -0.026 0.000 0.827 219 E CB 0.896 30.582 29.700 -0.024 0.000 1.101 219 E HN 0.072 nan 8.360 nan 0.000 0.393 220 S N 3.908 119.623 115.700 0.026 0.000 2.589 220 S HA 0.213 4.684 4.470 0.001 0.000 0.235 220 S C -0.184 174.601 174.600 0.308 0.000 1.051 220 S CA -0.753 57.545 58.200 0.162 0.000 0.978 220 S CB 0.091 63.411 63.200 0.200 0.000 0.929 220 S HN 0.634 nan 8.310 nan 0.000 0.523 221 W N 0.487 121.872 121.300 0.142 0.000 3.137 221 W HA 0.693 5.353 4.660 0.001 0.000 0.324 221 W C -1.925 174.745 176.519 0.252 0.000 1.253 221 W CA -1.644 55.793 57.345 0.153 0.000 1.183 221 W CB 0.225 29.720 29.460 0.059 0.000 1.424 221 W HN 0.187 nan 8.180 nan 0.000 0.566 222 Y N -0.069 120.402 120.300 0.284 0.000 2.638 222 Y HA 0.804 5.355 4.550 0.001 0.000 0.335 222 Y C -1.866 174.218 175.900 0.307 0.000 1.155 222 Y CA -1.749 56.441 58.100 0.150 0.000 1.046 222 Y CB 1.462 39.927 38.460 0.009 0.000 1.303 222 Y HN 0.358 nan 8.280 nan 0.000 0.460 223 L N 2.487 123.808 121.223 0.163 0.000 2.334 223 L HA 0.889 5.230 4.340 0.001 0.000 0.276 223 L C -0.367 176.468 176.870 -0.058 0.000 1.014 223 L CA -1.243 53.600 54.840 0.005 0.000 0.815 223 L CB 2.224 44.360 42.059 0.128 0.000 1.268 223 L HN 0.925 nan 8.230 nan 0.000 0.428 224 A N 2.192 124.897 122.820 -0.192 0.000 3.258 224 A HA 0.676 4.997 4.320 0.001 0.000 0.318 224 A C 0.468 177.924 177.584 -0.213 0.000 0.990 224 A CA 0.121 52.002 52.037 -0.260 0.000 0.885 224 A CB 0.100 18.686 19.000 -0.690 0.000 1.090 224 A HN 1.015 nan 8.150 nan 0.000 0.479 225 G N 0.889 109.624 108.800 -0.108 0.000 2.536 225 G HA2 -0.277 3.683 3.960 0.001 0.000 0.277 225 G HA3 -0.277 3.683 3.960 0.001 0.000 0.277 225 G C 0.739 175.601 174.900 -0.063 0.000 1.155 225 G CA 0.368 45.425 45.100 -0.071 0.000 0.960 225 G HN 0.427 nan 8.290 nan 0.000 0.544 226 E N 1.595 121.765 120.200 -0.051 0.000 2.347 226 E HA 0.287 4.638 4.350 0.001 0.000 0.196 226 E C 1.637 178.201 176.600 -0.059 0.000 1.008 226 E CA 0.939 57.314 56.400 -0.042 0.000 0.852 226 E CB -0.298 29.390 29.700 -0.020 0.000 0.783 226 E HN 0.996 nan 8.360 nan 0.000 0.505 227 A N 1.840 124.610 122.820 -0.084 0.000 2.366 227 A HA 0.288 4.609 4.320 0.001 0.000 0.272 227 A C 0.323 177.810 177.584 -0.162 0.000 1.135 227 A CA -0.252 51.716 52.037 -0.114 0.000 0.804 227 A CB 0.468 19.401 19.000 -0.112 0.000 1.064 227 A HN -0.095 nan 8.150 nan 0.000 0.499 228 R N 3.635 124.041 120.500 -0.155 0.000 2.320 228 R HA 0.388 4.729 4.340 0.001 0.000 0.319 228 R C -1.609 174.586 176.300 -0.175 0.000 0.969 228 R CA -0.505 55.507 56.100 -0.147 0.000 0.857 228 R CB 0.564 30.794 30.300 -0.117 0.000 1.160 228 R HN 0.610 nan 8.270 nan 0.000 0.491 229 L N 3.011 124.074 121.223 -0.267 0.000 2.322 229 L HA 0.458 4.798 4.340 0.001 0.000 0.279 229 L C 0.736 177.621 176.870 0.026 0.000 1.036 229 L CA -0.509 54.173 54.840 -0.262 0.000 0.807 229 L CB 1.463 43.176 42.059 -0.576 0.000 1.226 229 L HN 0.448 nan 8.230 nan 0.000 0.433 230 T N 2.251 116.862 114.554 0.095 0.000 2.909 230 T HA 0.608 4.959 4.350 0.001 0.000 0.289 230 T C 0.022 174.880 174.700 0.264 0.000 1.005 230 T CA -0.223 61.989 62.100 0.187 0.000 1.084 230 T CB 1.534 70.482 68.868 0.133 0.000 0.975 230 T HN 0.310 nan 8.240 nan 0.000 0.509 231 V N 2.754 122.828 119.914 0.267 0.000 2.876 231 V HA 0.498 4.618 4.120 0.001 0.000 0.312 231 V C -0.192 176.011 176.094 0.181 0.000 1.085 231 V CA -0.989 61.467 62.300 0.260 0.000 0.945 231 V CB 2.125 34.105 31.823 0.262 0.000 1.017 231 V HN 0.652 nan 8.190 nan 0.000 0.428 232 V N 5.969 125.978 119.914 0.158 0.000 2.408 232 V HA 0.473 4.594 4.120 0.001 0.000 0.267 232 V C -2.231 173.884 176.094 0.035 0.000 1.047 232 V CA -1.976 60.376 62.300 0.087 0.000 0.937 232 V CB 1.533 33.398 31.823 0.070 0.000 0.999 232 V HN 0.843 nan 8.190 nan 0.000 0.472 233 P HA 0.224 nan 4.420 nan 0.000 0.276 233 P C -0.613 176.648 177.300 -0.066 0.000 1.264 233 P CA 0.248 63.346 63.100 -0.003 0.000 0.769 233 P CB 0.845 32.552 31.700 0.011 0.000 0.840 234 V N 1.183 121.034 119.914 -0.105 0.000 2.815 234 V HA 0.841 4.962 4.120 0.001 0.000 0.314 234 V C 0.093 176.105 176.094 -0.137 0.000 1.064 234 V CA -0.958 61.224 62.300 -0.197 0.000 0.952 234 V CB 1.787 33.356 31.823 -0.424 0.000 1.020 234 V HN 0.556 nan 8.190 nan 0.000 0.439 235 S N 0.986 116.593 115.700 -0.154 0.000 2.690 235 S HA 0.425 4.895 4.470 0.001 0.000 0.291 235 S C 0.857 175.360 174.600 -0.162 0.000 1.138 235 S CA 0.244 58.376 58.200 -0.113 0.000 1.013 235 S CB 1.565 64.715 63.200 -0.084 0.000 1.053 235 S HN 1.026 nan 8.310 nan 0.000 0.539 236 E N 0.616 120.752 120.200 -0.107 0.000 2.070 236 E HA -0.236 4.114 4.350 0.001 0.000 0.197 236 E C 1.416 177.934 176.600 -0.136 0.000 1.004 236 E CA 1.707 58.034 56.400 -0.122 0.000 0.805 236 E CB -0.151 29.533 29.700 -0.026 0.000 0.744 236 E HN 0.717 nan 8.360 nan 0.000 0.451 237 E N 0.623 120.768 120.200 -0.093 0.000 2.085 237 E HA -0.213 4.138 4.350 0.001 0.000 0.194 237 E C 2.000 178.540 176.600 -0.100 0.000 0.994 237 E CA 1.174 57.527 56.400 -0.078 0.000 0.801 237 E CB -0.273 29.395 29.700 -0.053 0.000 0.743 237 E HN 0.461 nan 8.360 nan 0.000 0.453 238 E N 0.409 120.530 120.200 -0.130 0.000 2.051 238 E HA -0.128 4.223 4.350 0.001 0.000 0.192 238 E C 2.258 178.752 176.600 -0.177 0.000 0.991 238 E CA 1.113 57.424 56.400 -0.148 0.000 0.799 238 E CB -0.007 29.582 29.700 -0.185 0.000 0.748 238 E HN -0.006 nan 8.360 nan 0.000 0.449 239 V N 1.261 121.006 119.914 -0.281 0.000 2.255 239 V HA -0.318 3.802 4.120 0.001 0.000 0.247 239 V C 2.479 178.469 176.094 -0.172 0.000 1.051 239 V CA 2.192 64.297 62.300 -0.324 0.000 1.018 239 V CB -0.534 30.848 31.823 -0.736 0.000 0.641 239 V HN 0.261 nan 8.190 nan 0.000 0.445 240 R N 0.223 120.629 120.500 -0.157 0.000 2.097 240 R HA -0.252 4.089 4.340 0.001 0.000 0.236 240 R C 2.279 178.553 176.300 -0.042 0.000 1.135 240 R CA 2.462 58.510 56.100 -0.087 0.000 0.934 240 R CB -0.392 29.867 30.300 -0.067 0.000 0.846 240 R HN 0.649 nan 8.270 nan 0.000 0.431 241 E N 0.027 120.204 120.200 -0.040 0.000 2.085 241 E HA -0.217 4.134 4.350 0.001 0.000 0.194 241 E C 2.008 178.617 176.600 0.015 0.000 0.994 241 E CA 1.347 57.738 56.400 -0.014 0.000 0.801 241 E CB -0.206 29.481 29.700 -0.021 0.000 0.743 241 E HN 0.540 nan 8.360 nan 0.000 0.453 242 A N 1.096 123.936 122.820 0.033 0.000 1.902 242 A HA -0.173 4.148 4.320 0.001 0.000 0.217 242 A C 2.199 179.837 177.584 0.091 0.000 1.181 242 A CA 1.151 53.243 52.037 0.092 0.000 0.623 242 A CB -0.617 18.516 19.000 0.222 0.000 0.818 242 A HN 0.132 nan 8.150 nan 0.000 0.443 243 L N -0.723 120.540 121.223 0.067 0.000 2.017 243 L HA -0.161 4.180 4.340 0.001 0.000 0.208 243 L C 2.553 179.538 176.870 0.192 0.000 1.073 243 L CA 1.095 56.003 54.840 0.114 0.000 0.745 243 L CB -0.621 41.421 42.059 -0.029 0.000 0.894 243 L HN 0.239 nan 8.230 nan 0.000 0.432 244 V N -0.142 119.825 119.914 0.089 0.000 2.255 244 V HA -0.326 3.795 4.120 0.001 0.000 0.247 244 V C 2.607 178.727 176.094 0.043 0.000 1.051 244 V CA 1.853 64.188 62.300 0.058 0.000 1.018 244 V CB -0.657 31.178 31.823 0.021 0.000 0.641 244 V HN 0.411 nan 8.190 nan 0.000 0.445 245 R N -0.219 120.304 120.500 0.038 0.000 2.170 245 R HA -0.134 4.206 4.340 0.001 0.000 0.242 245 R C 2.281 178.589 176.300 0.013 0.000 1.145 245 R CA 1.600 57.712 56.100 0.021 0.000 0.984 245 R CB -0.332 29.982 30.300 0.024 0.000 0.869 245 R HN 0.435 nan 8.270 nan 0.000 0.455 246 S N -1.406 114.324 115.700 0.049 0.000 2.548 246 S HA 0.128 4.598 4.470 0.001 0.000 0.215 246 S C 0.990 175.506 174.600 -0.140 0.000 0.976 246 S CA 0.684 58.894 58.200 0.016 0.000 0.908 246 S CB 1.196 64.486 63.200 0.151 0.000 0.781 246 S HN 0.658 nan 8.310 nan 0.000 0.519 247 G N 0.380 109.101 108.800 -0.131 0.000 2.148 247 G HA2 -0.182 3.778 3.960 0.001 0.000 0.157 247 G HA3 -0.182 3.778 3.960 0.001 0.000 0.157 247 G C -0.346 174.368 174.900 -0.312 0.000 1.012 247 G CA -0.663 44.294 45.100 -0.238 0.000 0.677 247 G HN 0.418 nan 8.290 nan 0.000 0.506 248 Y N 0.444 120.714 120.300 -0.049 0.000 2.361 248 Y HA 0.607 5.158 4.550 0.001 0.000 0.332 248 Y C 0.705 176.564 175.900 -0.068 0.000 1.101 248 Y CA -0.730 57.335 58.100 -0.059 0.000 1.137 248 Y CB 1.345 39.773 38.460 -0.053 0.000 1.207 248 Y HN 0.091 nan 8.280 nan 0.000 0.463 249 K N 2.274 122.718 120.400 0.072 0.000 2.227 249 K HA 0.460 4.780 4.320 0.001 0.000 0.280 249 K C -1.345 175.229 176.600 -0.043 0.000 1.041 249 K CA -0.464 55.820 56.287 -0.005 0.000 0.905 249 K CB 0.682 33.151 32.500 -0.051 0.000 1.068 249 K HN 0.532 nan 8.250 nan 0.000 0.470 250 V N 7.052 126.929 119.914 -0.061 0.000 2.387 250 V HA 0.112 4.232 4.120 0.001 0.000 0.260 250 V C 1.249 177.235 176.094 -0.181 0.000 1.054 250 V CA -0.327 61.910 62.300 -0.106 0.000 0.967 250 V CB 0.696 32.481 31.823 -0.064 0.000 1.036 250 V HN 0.825 nan 8.190 nan 0.000 0.481 251 R N 2.540 122.829 120.500 -0.353 0.000 2.127 251 R HA 0.164 4.505 4.340 0.001 0.000 0.217 251 R C 0.067 176.207 176.300 -0.266 0.000 1.074 251 R CA 0.449 56.242 56.100 -0.512 0.000 0.991 251 R CB 0.232 29.749 30.300 -1.304 0.000 0.895 251 R HN 0.731 nan 8.270 nan 0.000 0.450 252 D N -0.770 119.575 120.400 -0.092 0.000 2.803 252 D HA 0.367 5.007 4.640 0.001 0.000 0.218 252 D C -2.072 174.331 176.300 0.172 0.000 1.245 252 D CA -0.554 53.525 54.000 0.132 0.000 0.821 252 D CB 1.507 42.526 40.800 0.366 0.000 1.626 252 D HN -0.159 nan 8.370 nan 0.000 0.487 253 L N 3.055 124.394 121.223 0.193 0.000 2.596 253 L HA 0.560 4.901 4.340 0.001 0.000 0.265 253 L C -1.548 175.490 176.870 0.280 0.000 0.962 253 L CA -0.144 54.825 54.840 0.216 0.000 0.891 253 L CB 1.339 43.458 42.059 0.100 0.000 1.248 253 L HN 0.494 nan 8.230 nan 0.000 0.410 254 R N 2.644 123.402 120.500 0.431 0.000 2.803 254 R HA 0.854 5.194 4.340 0.001 0.000 0.276 254 R C -0.901 175.752 176.300 0.588 0.000 0.978 254 R CA -0.957 55.427 56.100 0.474 0.000 0.939 254 R CB 2.266 32.869 30.300 0.505 0.000 1.179 254 R HN 0.486 nan 8.270 nan 0.000 0.472 255 T N 1.470 116.285 114.554 0.435 0.000 2.829 255 T HA 0.265 4.616 4.350 0.001 0.000 0.280 255 T C -1.582 173.128 174.700 0.016 0.000 0.999 255 T CA -0.521 61.724 62.100 0.243 0.000 0.983 255 T CB 0.855 69.797 68.868 0.123 0.000 0.968 255 T HN 0.421 nan 8.240 nan 0.000 0.446 256 Y N 3.915 123.849 120.300 -0.611 0.000 2.331 256 Y HA 0.621 5.172 4.550 0.001 0.000 0.338 256 Y C -0.662 174.956 175.900 -0.469 0.000 0.976 256 Y CA -1.132 56.407 58.100 -0.936 0.000 1.137 256 Y CB 0.454 37.679 38.460 -2.059 0.000 1.172 256 Y HN 0.564 nan 8.280 nan 0.000 0.478 257 I N 7.431 127.531 120.570 -0.784 0.000 2.395 257 I HA 0.145 4.316 4.170 0.001 0.000 0.289 257 I C -0.096 175.526 176.117 -0.826 0.000 1.023 257 I CA -0.597 60.351 61.300 -0.587 0.000 1.350 257 I CB 1.210 38.991 38.000 -0.364 0.000 1.409 257 I HN 0.668 nan 8.210 nan 0.000 0.507 258 M N 10.581 129.913 119.600 -0.448 0.000 2.156 258 M HA 0.291 4.771 4.480 0.001 0.000 0.345 258 M C -2.249 173.886 176.300 -0.276 0.000 1.398 258 M CA -1.599 53.517 55.300 -0.307 0.000 1.148 258 M CB 0.187 32.700 32.600 -0.145 0.000 1.663 258 M HN 0.200 nan 8.290 nan 0.000 0.464 259 P HA 0.141 nan 4.420 nan 0.000 0.272 259 P C -0.122 177.058 177.300 -0.201 0.000 1.230 259 P CA -0.046 62.925 63.100 -0.214 0.000 0.788 259 P CB 0.442 32.038 31.700 -0.175 0.000 0.949 260 A N 2.451 125.211 122.820 -0.099 0.000 1.884 260 A HA -0.275 4.045 4.320 0.001 0.000 0.219 260 A C 2.045 179.593 177.584 -0.061 0.000 1.197 260 A CA 2.580 54.582 52.037 -0.058 0.000 0.637 260 A CB -2.297 16.702 19.000 -0.003 0.000 0.827 260 A HN 0.852 nan 8.150 nan 0.000 0.450 261 H N -1.370 117.679 119.070 -0.034 0.000 2.518 261 H HA 0.140 4.696 4.556 0.001 0.000 0.289 261 H C 1.185 176.492 175.328 -0.035 0.000 1.051 261 H CA 1.421 57.452 56.048 -0.030 0.000 1.280 261 H CB -0.354 29.394 29.762 -0.024 0.000 1.380 261 H HN 0.390 nan 8.280 nan 0.000 0.566 262 L N 0.392 121.342 121.223 -0.454 0.000 2.667 262 L HA 0.184 4.525 4.340 0.001 0.000 0.232 262 L C 0.003 176.760 176.870 -0.188 0.000 1.138 262 L CA 0.002 54.654 54.840 -0.313 0.000 0.921 262 L CB 0.113 41.957 42.059 -0.357 0.000 1.180 262 L HN 0.342 nan 8.230 nan 0.000 0.487 263 Q N 0.821 120.533 119.800 -0.145 0.000 2.377 263 Q HA 0.144 4.485 4.340 0.001 0.000 0.249 263 Q C 0.562 176.519 176.000 -0.071 0.000 1.005 263 Q CA -0.109 55.628 55.803 -0.110 0.000 0.912 263 Q CB 0.855 29.540 28.738 -0.089 0.000 1.223 263 Q HN 0.123 nan 8.270 nan 0.000 0.459 264 T N -1.650 112.859 114.554 -0.075 0.000 3.339 264 T HA 0.371 4.721 4.350 0.001 0.000 0.292 264 T C 1.107 175.805 174.700 -0.003 0.000 1.012 264 T CA 0.099 62.174 62.100 -0.041 0.000 0.937 264 T CB 0.562 69.394 68.868 -0.061 0.000 1.164 264 T HN 0.754 nan 8.240 nan 0.000 0.509 265 G N 1.538 110.356 108.800 0.031 0.000 2.284 265 G HA2 -0.385 3.576 3.960 0.001 0.000 0.261 265 G HA3 -0.385 3.576 3.960 0.001 0.000 0.261 265 G C 1.054 176.068 174.900 0.190 0.000 0.997 265 G CA 0.797 45.976 45.100 0.132 0.000 0.621 265 G HN 1.453 nan 8.290 nan 0.000 0.534 266 V N -1.202 118.744 119.914 0.053 0.000 3.306 266 V HA 0.473 4.594 4.120 0.001 0.000 0.264 266 V C 0.508 176.573 176.094 -0.049 0.000 1.149 266 V CA 1.747 64.088 62.300 0.067 0.000 1.143 266 V CB -0.534 31.277 31.823 -0.020 0.000 0.767 266 V HN 1.045 nan 8.190 nan 0.000 0.476 267 D N -0.659 119.483 120.400 -0.430 0.000 3.010 267 D HA 0.203 4.843 4.640 0.001 0.000 0.353 267 D C -0.815 174.825 176.300 -1.100 0.000 1.415 267 D CA 0.259 53.593 54.000 -1.109 0.000 0.864 267 D CB -0.146 40.359 40.800 -0.492 0.000 1.445 267 D HN 0.167 nan 8.370 nan 0.000 0.516 268 D N -0.230 119.571 120.400 -0.998 0.000 2.760 268 D HA 0.190 4.830 4.640 0.001 0.000 0.314 268 D C -0.181 175.939 176.300 -0.299 0.000 1.464 268 D CA -0.372 53.306 54.000 -0.535 0.000 0.797 268 D CB -0.140 40.384 40.800 -0.461 0.000 1.149 268 D HN 0.323 nan 8.370 nan 0.000 0.455 269 V N 1.113 120.865 119.914 -0.269 0.000 2.788 269 V HA 0.029 4.149 4.120 0.001 0.000 0.307 269 V C 0.911 176.937 176.094 -0.114 0.000 1.069 269 V CA 0.426 62.636 62.300 -0.150 0.000 1.173 269 V CB 1.108 32.852 31.823 -0.131 0.000 0.925 269 V HN 0.092 nan 8.190 nan 0.000 0.492 270 K N 4.517 124.875 120.400 -0.071 0.000 2.313 270 K HA 0.378 4.698 4.320 0.001 0.000 0.197 270 K C 0.499 177.048 176.600 -0.085 0.000 1.061 270 K CA 0.974 57.216 56.287 -0.075 0.000 0.980 270 K CB 0.817 33.283 32.500 -0.057 0.000 0.888 270 K HN 0.857 nan 8.250 nan 0.000 0.502 271 G N 0.076 108.849 108.800 -0.045 0.000 2.600 271 G HA2 0.486 4.447 3.960 0.001 0.000 0.293 271 G HA3 0.486 4.447 3.960 0.001 0.000 0.293 271 G C -1.681 173.241 174.900 0.036 0.000 1.408 271 G CA -0.489 44.580 45.100 -0.052 0.000 0.782 271 G HN -0.148 nan 8.290 nan 0.000 0.482 272 V N 0.414 120.338 119.914 0.017 0.000 2.709 272 V HA 0.691 4.811 4.120 0.001 0.000 0.308 272 V C -0.803 175.323 176.094 0.054 0.000 1.062 272 V CA -0.715 61.603 62.300 0.030 0.000 0.901 272 V CB 1.414 33.255 31.823 0.030 0.000 1.003 272 V HN 0.853 nan 8.190 nan 0.000 0.425 273 F N 3.221 123.256 119.950 0.141 0.000 2.458 273 F HA 0.852 5.380 4.527 0.001 0.000 0.330 273 F C -1.144 174.909 175.800 0.422 0.000 1.082 273 F CA -1.547 56.604 58.000 0.253 0.000 0.995 273 F CB 1.314 40.388 39.000 0.124 0.000 1.170 273 F HN 0.397 nan 8.300 nan 0.000 0.478 274 F N 2.774 123.066 119.950 0.569 0.000 2.477 274 F HA 0.807 5.335 4.527 0.001 0.000 0.335 274 F C -1.115 174.893 175.800 0.346 0.000 1.130 274 F CA -0.917 57.268 58.000 0.309 0.000 0.948 274 F CB 1.237 40.284 39.000 0.078 0.000 1.154 274 F HN 0.923 nan 8.300 nan 0.000 0.439 275 A N 5.606 128.226 122.820 -0.334 0.000 2.343 275 A HA 0.565 4.885 4.320 0.001 0.000 0.316 275 A C -2.272 174.972 177.584 -0.567 0.000 1.104 275 A CA -0.470 51.401 52.037 -0.277 0.000 0.768 275 A CB 0.617 19.591 19.000 -0.044 0.000 1.213 275 A HN 0.840 nan 8.150 nan 0.000 0.456 276 W N 3.390 124.412 121.300 -0.462 0.000 2.296 276 W HA 0.679 5.340 4.660 0.001 0.000 0.316 276 W C -0.543 175.891 176.519 -0.142 0.000 1.022 276 W CA -1.275 55.893 57.345 -0.296 0.000 1.324 276 W CB 0.861 30.268 29.460 -0.088 0.000 1.227 276 W HN 0.924 nan 8.180 nan 0.000 0.409 277 A N 5.039 127.923 122.820 0.105 0.000 2.374 277 A HA 0.711 5.032 4.320 0.001 0.000 0.317 277 A C -1.320 176.355 177.584 0.152 0.000 1.094 277 A CA -0.739 51.262 52.037 -0.060 0.000 0.765 277 A CB 1.858 20.648 19.000 -0.349 0.000 1.268 277 A HN 0.606 nan 8.150 nan 0.000 0.438 278 Q N 1.092 120.988 119.800 0.160 0.000 2.325 278 Q HA 0.365 4.706 4.340 0.001 0.000 0.270 278 Q C -0.746 175.345 176.000 0.152 0.000 1.020 278 Q CA -0.600 55.283 55.803 0.134 0.000 0.785 278 Q CB 1.348 30.073 28.738 -0.021 0.000 1.259 278 Q HN 0.713 nan 8.270 nan 0.000 0.452 279 K N 2.510 122.948 120.400 0.062 0.000 2.412 279 K HA 0.304 4.625 4.320 0.001 0.000 0.281 279 K C -1.067 175.438 176.600 -0.158 0.000 1.027 279 K CA -0.048 56.111 56.287 -0.213 0.000 0.989 279 K CB 0.723 33.086 32.500 -0.228 0.000 0.935 279 K HN 0.447 nan 8.250 nan 0.000 0.475 280 V N 0.000 119.809 119.914 -0.175 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.232 62.300 -0.114 0.000 1.235 280 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556