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 3jse_1_D DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.359 177.584 -0.376 0.000 1.274 7 A CA 0.000 51.808 52.037 -0.382 0.000 0.836 7 A CB 0.000 18.634 19.000 -0.610 0.000 0.831 8 Y N 1.534 121.840 120.300 0.010 0.000 2.596 8 Y HA 0.381 4.931 4.550 0.000 0.000 0.316 8 Y C 1.235 177.174 175.900 0.064 0.000 1.156 8 Y CA 0.571 58.704 58.100 0.055 0.000 1.300 8 Y CB 0.242 38.772 38.460 0.117 0.000 1.130 8 Y HN 0.469 nan 8.280 nan 0.000 0.518 9 D N -0.546 119.906 120.400 0.088 0.000 2.479 9 D HA 0.125 4.765 4.640 0.000 0.000 0.216 9 D C 1.532 177.861 176.300 0.048 0.000 1.110 9 D CA 0.433 54.459 54.000 0.043 0.000 0.841 9 D CB 0.442 41.250 40.800 0.013 0.000 1.040 9 D HN 0.125 nan 8.370 nan 0.000 0.505 10 R N -0.533 119.989 120.500 0.037 0.000 2.535 10 R HA 0.575 4.915 4.340 0.000 0.000 0.323 10 R C -0.721 175.590 176.300 0.018 0.000 0.979 10 R CA 0.044 56.165 56.100 0.035 0.000 1.120 10 R CB 1.463 31.773 30.300 0.017 0.000 1.306 10 R HN 0.014 nan 8.270 nan 0.000 0.540 11 A N 0.039 122.861 122.820 0.004 0.000 2.517 11 A HA 0.261 4.581 4.320 0.000 0.000 0.297 11 A C -0.024 177.532 177.584 -0.047 0.000 1.050 11 A CA -0.631 51.397 52.037 -0.015 0.000 0.694 11 A CB 0.898 19.890 19.000 -0.014 0.000 1.277 11 A HN 0.136 nan 8.150 nan 0.000 0.400 12 I N 2.045 122.581 120.570 -0.057 0.000 2.530 12 I HA -0.143 4.027 4.170 0.000 0.000 0.257 12 I C 2.233 178.259 176.117 -0.151 0.000 1.179 12 I CA 2.668 63.912 61.300 -0.094 0.000 1.440 12 I CB 0.102 38.065 38.000 -0.063 0.000 1.087 12 I HN 0.750 nan 8.210 nan 0.000 0.440 13 T N -2.939 111.540 114.554 -0.124 0.000 3.144 13 T HA 0.225 4.575 4.350 0.000 0.000 0.249 13 T C 0.451 175.063 174.700 -0.147 0.000 1.089 13 T CA -0.167 61.844 62.100 -0.148 0.000 0.989 13 T CB -0.658 68.155 68.868 -0.092 0.000 0.992 13 T HN -0.057 nan 8.240 nan 0.000 0.540 14 V N 2.051 121.882 119.914 -0.138 0.000 2.398 14 V HA 0.496 4.616 4.120 0.000 0.000 0.286 14 V C -0.493 175.536 176.094 -0.107 0.000 1.026 14 V CA -1.219 61.057 62.300 -0.040 0.000 0.868 14 V CB 0.761 32.623 31.823 0.065 0.000 0.982 14 V HN 0.303 nan 8.190 nan 0.000 0.443 15 F N 2.782 122.746 119.950 0.024 0.000 2.375 15 F HA 0.432 4.959 4.527 0.000 0.000 0.333 15 F C 1.173 176.954 175.800 -0.031 0.000 1.104 15 F CA 0.079 58.066 58.000 -0.022 0.000 1.149 15 F CB 1.533 40.499 39.000 -0.057 0.000 1.190 15 F HN 0.602 nan 8.300 nan 0.000 0.533 16 S N 2.581 118.370 115.700 0.149 0.000 2.614 16 S HA 0.304 4.774 4.470 0.000 0.000 0.265 16 S C -2.000 172.467 174.600 -0.222 0.000 1.303 16 S CA -1.086 57.042 58.200 -0.120 0.000 1.000 16 S CB 1.201 64.503 63.200 0.170 0.000 0.935 16 S HN 0.384 nan 8.310 nan 0.000 0.551 17 P HA -0.017 nan 4.420 nan 0.000 0.221 17 P C 0.261 177.486 177.300 -0.124 0.000 1.145 17 P CA 1.009 63.959 63.100 -0.250 0.000 0.795 17 P CB -0.051 31.497 31.700 -0.253 0.000 0.775 18 D N -1.578 118.777 120.400 -0.074 0.000 2.349 18 D HA 0.148 4.788 4.640 0.000 0.000 0.224 18 D C 1.211 177.480 176.300 -0.051 0.000 1.029 18 D CA 0.666 54.641 54.000 -0.042 0.000 0.879 18 D CB -0.512 40.289 40.800 0.000 0.000 0.906 18 D HN 0.085 nan 8.370 nan 0.000 0.528 19 G N 1.403 110.178 108.800 -0.041 0.000 2.248 19 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 19 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 19 G C 0.070 175.054 174.900 0.141 0.000 1.085 19 G CA -0.362 44.727 45.100 -0.018 0.000 0.845 19 G HN 0.272 nan 8.290 nan 0.000 0.494 20 R N -1.173 119.373 120.500 0.077 0.000 2.832 20 R HA 0.735 5.075 4.340 0.000 0.000 0.271 20 R C 0.050 176.194 176.300 -0.260 0.000 0.996 20 R CA -0.982 55.004 56.100 -0.190 0.000 0.977 20 R CB 1.413 31.358 30.300 -0.593 0.000 1.168 20 R HN 0.154 nan 8.270 nan 0.000 0.482 21 L N 3.168 124.161 121.223 -0.384 0.000 2.371 21 L HA 0.286 4.626 4.340 0.000 0.000 0.262 21 L C 0.226 176.863 176.870 -0.389 0.000 1.054 21 L CA -0.276 54.339 54.840 -0.375 0.000 0.924 21 L CB 0.479 42.320 42.059 -0.364 0.000 1.295 21 L HN 0.665 nan 8.230 nan 0.000 0.441 22 F N 0.547 120.338 119.950 -0.265 0.000 2.171 22 F HA -0.214 4.313 4.527 0.000 0.000 0.300 22 F C 2.498 177.852 175.800 -0.743 0.000 1.090 22 F CA 1.168 58.871 58.000 -0.495 0.000 1.293 22 F CB -0.068 38.609 39.000 -0.540 0.000 1.013 22 F HN 0.482 nan 8.300 nan 0.000 0.486 23 Q N 0.325 119.933 119.800 -0.320 0.000 2.234 23 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 23 Q C 2.067 178.015 176.000 -0.087 0.000 0.980 23 Q CA 1.338 57.019 55.803 -0.204 0.000 0.869 23 Q CB -0.380 28.310 28.738 -0.079 0.000 0.912 23 Q HN 0.290 nan 8.270 nan 0.000 0.436 24 V N 0.021 119.867 119.914 -0.113 0.000 2.488 24 V HA -0.159 3.961 4.120 0.000 0.000 0.246 24 V C 1.863 177.956 176.094 -0.002 0.000 1.046 24 V CA 1.731 64.005 62.300 -0.044 0.000 1.053 24 V CB -0.404 31.377 31.823 -0.069 0.000 0.679 24 V HN 0.375 nan 8.190 nan 0.000 0.458 25 E N -0.663 119.508 120.200 -0.049 0.000 2.110 25 E HA -0.207 4.143 4.350 0.000 0.000 0.193 25 E C 2.108 178.858 176.600 0.251 0.000 0.988 25 E CA 1.587 58.021 56.400 0.057 0.000 0.804 25 E CB -0.202 29.508 29.700 0.017 0.000 0.745 25 E HN 0.730 nan 8.360 nan 0.000 0.458 26 Y N 0.108 120.461 120.300 0.089 0.000 2.220 26 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 26 Y C 2.612 178.542 175.900 0.051 0.000 1.129 26 Y CA -0.028 58.117 58.100 0.075 0.000 1.161 26 Y CB -0.090 38.417 38.460 0.078 0.000 0.997 26 Y HN 0.100 nan 8.280 nan 0.000 0.522 27 A N 1.052 124.000 122.820 0.213 0.000 1.948 27 A HA -0.271 4.049 4.320 0.000 0.000 0.220 27 A C 2.089 179.738 177.584 0.107 0.000 1.177 27 A CA 1.865 53.979 52.037 0.130 0.000 0.636 27 A CB -0.682 18.378 19.000 0.099 0.000 0.815 27 A HN 0.429 nan 8.150 nan 0.000 0.449 28 R N -0.530 120.036 120.500 0.110 0.000 2.152 28 R HA -0.091 4.249 4.340 0.000 0.000 0.232 28 R C 1.819 178.167 176.300 0.080 0.000 1.117 28 R CA 1.200 57.351 56.100 0.086 0.000 0.981 28 R CB -0.162 30.187 30.300 0.082 0.000 0.870 28 R HN 0.514 nan 8.270 nan 0.000 0.451 29 E N 0.513 120.771 120.200 0.097 0.000 2.208 29 E HA -0.094 4.256 4.350 0.000 0.000 0.193 29 E C 1.972 178.596 176.600 0.040 0.000 0.988 29 E CA 1.023 57.460 56.400 0.063 0.000 0.828 29 E CB -0.103 29.628 29.700 0.051 0.000 0.763 29 E HN 0.341 nan 8.360 nan 0.000 0.478 30 A N 1.128 123.977 122.820 0.047 0.000 1.940 30 A HA -0.151 4.169 4.320 0.000 0.000 0.219 30 A C 2.533 180.132 177.584 0.025 0.000 1.176 30 A CA 1.376 53.433 52.037 0.033 0.000 0.631 30 A CB -0.600 18.425 19.000 0.042 0.000 0.814 30 A HN 0.145 nan 8.150 nan 0.000 0.446 31 V N 0.081 120.013 119.914 0.030 0.000 2.626 31 V HA -0.241 3.879 4.120 0.000 0.000 0.252 31 V C 2.222 178.320 176.094 0.007 0.000 1.067 31 V CA 2.135 64.445 62.300 0.017 0.000 1.081 31 V CB -0.699 31.136 31.823 0.021 0.000 0.686 31 V HN 0.553 nan 8.190 nan 0.000 0.468 32 K N 0.284 120.691 120.400 0.012 0.000 2.283 32 K HA -0.083 4.238 4.320 0.000 0.000 0.202 32 K C 1.920 178.519 176.600 -0.001 0.000 1.048 32 K CA 0.810 57.101 56.287 0.005 0.000 0.948 32 K CB -0.126 32.381 32.500 0.012 0.000 0.742 32 K HN 0.462 nan 8.250 nan 0.000 0.458 33 K N 0.781 121.180 120.400 -0.000 0.000 2.486 33 K HA 0.015 4.335 4.320 0.000 0.000 0.194 33 K C 1.074 177.669 176.600 -0.009 0.000 1.033 33 K CA 0.161 56.445 56.287 -0.005 0.000 1.004 33 K CB 0.252 32.750 32.500 -0.003 0.000 0.798 33 K HN 0.102 nan 8.250 nan 0.000 0.495 34 G N 0.822 109.614 108.800 -0.012 0.000 2.537 34 G HA2 0.109 4.070 3.960 0.000 0.000 0.273 34 G HA3 0.109 4.070 3.960 0.000 0.000 0.273 34 G C -0.342 174.544 174.900 -0.025 0.000 1.189 34 G CA -0.569 44.520 45.100 -0.019 0.000 0.881 34 G HN -0.004 nan 8.290 nan 0.000 0.535 35 S N -0.544 115.139 115.700 -0.029 0.000 2.563 35 S HA 0.176 4.646 4.470 0.000 0.000 0.284 35 S C 0.802 175.376 174.600 -0.043 0.000 1.331 35 S CA -0.007 58.172 58.200 -0.035 0.000 1.047 35 S CB 0.505 63.683 63.200 -0.038 0.000 0.859 35 S HN 0.634 nan 8.310 nan 0.000 0.514 36 T N 2.988 117.514 114.554 -0.047 0.000 2.884 36 T HA 0.538 4.889 4.350 0.000 0.000 0.298 36 T C 0.143 174.803 174.700 -0.067 0.000 0.998 36 T CA -0.287 61.780 62.100 -0.056 0.000 1.124 36 T CB 0.751 69.585 68.868 -0.056 0.000 0.931 36 T HN 0.736 nan 8.240 nan 0.000 0.531 37 A N 2.742 125.517 122.820 -0.076 0.000 2.515 37 A HA 0.876 5.196 4.320 0.000 0.000 0.296 37 A C -1.304 176.223 177.584 -0.095 0.000 1.094 37 A CA -0.983 51.002 52.037 -0.086 0.000 0.718 37 A CB 1.258 20.205 19.000 -0.088 0.000 1.307 37 A HN 0.834 nan 8.150 nan 0.000 0.408 38 L N -1.487 119.679 121.223 -0.095 0.000 2.415 38 L HA 1.037 5.377 4.340 0.000 0.000 0.256 38 L C -0.165 176.656 176.870 -0.082 0.000 1.010 38 L CA -0.292 54.488 54.840 -0.099 0.000 0.826 38 L CB 1.635 43.639 42.059 -0.092 0.000 1.405 38 L HN 1.162 nan 8.230 nan 0.000 0.410 39 G N 1.501 110.252 108.800 -0.083 0.000 2.563 39 G HA2 0.802 4.762 3.960 0.000 0.000 0.302 39 G HA3 0.802 4.762 3.960 0.000 0.000 0.302 39 G C -1.266 173.616 174.900 -0.030 0.000 1.301 39 G CA -0.624 44.455 45.100 -0.036 0.000 0.965 39 G HN 1.179 nan 8.290 nan 0.000 0.480 40 M N -0.068 119.557 119.600 0.041 0.000 2.471 40 M HA 0.594 5.074 4.480 0.000 0.000 0.284 40 M C -1.631 174.769 176.300 0.166 0.000 1.203 40 M CA -0.971 54.373 55.300 0.073 0.000 0.915 40 M CB 2.293 34.984 32.600 0.152 0.000 1.734 40 M HN 0.275 nan 8.290 nan 0.000 0.485 41 K N 2.474 122.963 120.400 0.148 0.000 2.218 41 K HA 0.655 4.975 4.320 0.000 0.000 0.276 41 K C -1.106 175.659 176.600 0.275 0.000 1.022 41 K CA -0.167 56.183 56.287 0.104 0.000 0.946 41 K CB 0.857 33.392 32.500 0.059 0.000 1.000 41 K HN 0.590 nan 8.250 nan 0.000 0.468 42 F N -1.050 118.967 119.950 0.112 0.000 2.849 42 F HA 0.634 5.161 4.527 0.000 0.000 0.341 42 F C -0.783 175.044 175.800 0.045 0.000 1.185 42 F CA -1.717 56.328 58.000 0.075 0.000 1.007 42 F CB 0.220 39.256 39.000 0.060 0.000 1.454 42 F HN 0.400 nan 8.300 nan 0.000 0.518 43 A N 1.291 124.329 122.820 0.363 0.000 2.526 43 A HA 0.198 4.518 4.320 0.000 0.000 0.267 43 A C 0.267 177.893 177.584 0.070 0.000 1.095 43 A CA 0.604 52.749 52.037 0.179 0.000 0.775 43 A CB -2.008 17.111 19.000 0.199 0.000 1.036 43 A HN 0.945 nan 8.150 nan 0.000 0.510 44 N N 0.311 118.970 118.700 -0.068 0.000 2.725 44 N HA -0.177 4.563 4.740 0.000 0.000 0.249 44 N C 0.285 175.632 175.510 -0.273 0.000 1.103 44 N CA 1.127 54.109 53.050 -0.113 0.000 0.707 44 N CB -0.878 37.601 38.487 -0.013 0.000 1.043 44 N HN 1.362 nan 8.380 nan 0.000 0.553 45 G N -1.878 106.544 108.800 -0.630 0.000 2.430 45 G HA2 0.606 4.566 3.960 0.000 0.000 0.300 45 G HA3 0.606 4.566 3.960 0.000 0.000 0.300 45 G C -1.878 172.379 174.900 -1.072 0.000 1.330 45 G CA -0.019 44.543 45.100 -0.896 0.000 0.813 45 G HN 0.430 nan 8.290 nan 0.000 0.487 46 V N -0.407 119.105 119.914 -0.670 0.000 3.087 46 V HA 0.834 4.954 4.120 0.000 0.000 0.306 46 V C -1.550 174.605 176.094 0.103 0.000 1.187 46 V CA -0.510 61.656 62.300 -0.224 0.000 0.999 46 V CB 1.946 33.719 31.823 -0.082 0.000 1.049 46 V HN 1.622 nan 8.190 nan 0.000 0.431 47 L N 4.067 125.426 121.223 0.226 0.000 2.376 47 L HA 0.867 5.207 4.340 0.000 0.000 0.258 47 L C -1.550 175.382 176.870 0.103 0.000 1.013 47 L CA -0.644 54.318 54.840 0.204 0.000 0.822 47 L CB 2.027 44.202 42.059 0.193 0.000 1.388 47 L HN 0.560 nan 8.230 nan 0.000 0.413 48 L N 2.075 123.330 121.223 0.053 0.000 2.370 48 L HA 0.716 5.056 4.340 0.000 0.000 0.266 48 L C -0.960 175.854 176.870 -0.094 0.000 1.002 48 L CA -0.546 54.287 54.840 -0.012 0.000 0.818 48 L CB 2.299 44.359 42.059 0.001 0.000 1.325 48 L HN 0.608 nan 8.230 nan 0.000 0.418 49 I N 1.038 121.544 120.570 -0.106 0.000 2.607 49 I HA 0.382 4.552 4.170 0.000 0.000 0.290 49 I C -0.699 175.353 176.117 -0.108 0.000 1.129 49 I CA -0.229 60.989 61.300 -0.137 0.000 1.042 49 I CB 2.355 40.262 38.000 -0.156 0.000 1.242 49 I HN 0.435 nan 8.210 nan 0.000 0.421 50 S N 3.378 119.018 115.700 -0.100 0.000 2.538 50 S HA 0.400 4.870 4.470 0.000 0.000 0.288 50 S C -0.918 173.639 174.600 -0.072 0.000 1.108 50 S CA -0.570 57.580 58.200 -0.084 0.000 0.971 50 S CB 1.586 64.739 63.200 -0.079 0.000 1.041 50 S HN 0.616 nan 8.310 nan 0.000 0.483 51 D N 2.079 122.439 120.400 -0.066 0.000 2.393 51 D HA 0.464 5.104 4.640 0.000 0.000 0.246 51 D C -0.570 175.703 176.300 -0.045 0.000 1.275 51 D CA 0.198 54.166 54.000 -0.053 0.000 0.979 51 D CB 0.548 41.318 40.800 -0.051 0.000 1.101 51 D HN 0.639 nan 8.370 nan 0.000 0.505 52 K N -0.127 120.252 120.400 -0.035 0.000 2.606 52 K HA 0.297 4.617 4.320 0.000 0.000 0.259 52 K C -0.963 175.623 176.600 -0.023 0.000 1.001 52 K CA -0.924 55.345 56.287 -0.030 0.000 0.881 52 K CB 0.998 33.481 32.500 -0.028 0.000 1.288 52 K HN 0.039 nan 8.250 nan 0.000 0.452 53 K N 1.991 122.378 120.400 -0.022 0.000 2.473 53 K HA -0.002 4.318 4.320 0.000 0.000 0.277 53 K C -0.347 176.245 176.600 -0.014 0.000 1.052 53 K CA 0.134 56.411 56.287 -0.017 0.000 1.114 53 K CB 0.347 32.838 32.500 -0.016 0.000 0.869 53 K HN 0.377 nan 8.250 nan 0.000 0.481 54 V N 5.235 125.142 119.914 -0.012 0.000 2.257 54 V HA 0.118 4.238 4.120 0.000 0.000 0.269 54 V C 1.356 177.445 176.094 -0.008 0.000 1.040 54 V CA -0.602 61.693 62.300 -0.009 0.000 0.813 54 V CB 0.785 32.604 31.823 -0.008 0.000 1.065 54 V HN 0.719 nan 8.190 nan 0.000 0.457 55 R N 1.663 122.158 120.500 -0.008 0.000 2.316 55 R HA -0.055 4.285 4.340 0.000 0.000 0.232 55 R C 0.744 177.041 176.300 -0.005 0.000 1.137 55 R CA 1.147 57.243 56.100 -0.007 0.000 1.012 55 R CB 0.167 30.463 30.300 -0.006 0.000 0.859 55 R HN 0.737 nan 8.270 nan 0.000 0.474 56 S N -2.447 113.251 115.700 -0.005 0.000 2.690 56 S HA 0.119 4.590 4.470 0.000 0.000 0.264 56 S C -0.415 174.183 174.600 -0.003 0.000 1.040 56 S CA -0.449 57.749 58.200 -0.003 0.000 0.869 56 S CB 0.333 63.531 63.200 -0.003 0.000 1.132 56 S HN 0.320 nan 8.310 nan 0.000 0.474 57 R N 1.033 121.532 120.500 -0.002 0.000 2.362 57 R HA 0.494 4.834 4.340 0.000 0.000 0.227 57 R C 1.162 177.461 176.300 -0.001 0.000 0.905 57 R CA 0.414 56.513 56.100 -0.001 0.000 1.067 57 R CB -0.447 29.852 30.300 -0.001 0.000 1.078 57 R HN 0.465 nan 8.270 nan 0.000 0.516 58 L N 0.536 121.758 121.223 -0.002 0.000 2.558 58 L HA 0.237 4.577 4.340 0.000 0.000 0.225 58 L C 0.546 177.415 176.870 -0.002 0.000 1.128 58 L CA -0.147 54.692 54.840 -0.001 0.000 0.868 58 L CB -0.119 41.939 42.059 -0.001 0.000 1.006 58 L HN 0.191 nan 8.230 nan 0.000 0.454 59 I N 0.428 120.996 120.570 -0.002 0.000 2.882 59 I HA 0.003 4.173 4.170 0.000 0.000 0.286 59 I C 0.774 176.890 176.117 -0.002 0.000 1.139 59 I CA 0.328 61.627 61.300 -0.003 0.000 1.379 59 I CB 0.586 38.583 38.000 -0.004 0.000 1.410 59 I HN 0.063 nan 8.210 nan 0.000 0.594 60 E N 4.325 124.524 120.200 -0.002 0.000 2.109 60 E HA 0.064 4.414 4.350 0.000 0.000 0.278 60 E C 0.664 177.262 176.600 -0.003 0.000 0.954 60 E CA -0.355 56.044 56.400 -0.002 0.000 0.779 60 E CB 1.559 31.258 29.700 -0.002 0.000 1.093 60 E HN 0.435 nan 8.360 nan 0.000 0.401 61 Q N 3.658 123.457 119.800 -0.001 0.000 2.002 61 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 61 Q C 0.369 176.367 176.000 -0.002 0.000 0.988 61 Q CA 1.488 57.290 55.803 -0.002 0.000 0.843 61 Q CB 0.019 28.758 28.738 0.001 0.000 0.908 61 Q HN 0.424 nan 8.270 nan 0.000 0.420 62 N N 0.724 119.424 118.700 0.000 0.000 2.938 62 N HA 0.030 4.770 4.740 0.000 0.000 0.286 62 N C -0.841 174.667 175.510 -0.003 0.000 1.316 62 N CA 0.127 53.178 53.050 0.000 0.000 1.063 62 N CB 0.156 38.645 38.487 0.003 0.000 1.388 62 N HN -0.039 nan 8.380 nan 0.000 0.545 63 S N -0.516 115.181 115.700 -0.006 0.000 2.596 63 S HA 0.499 4.969 4.470 0.000 0.000 0.270 63 S C -0.967 173.626 174.600 -0.011 0.000 1.155 63 S CA -0.950 57.245 58.200 -0.008 0.000 0.827 63 S CB 0.548 63.745 63.200 -0.006 0.000 1.130 63 S HN 0.161 nan 8.310 nan 0.000 0.467 64 I N 2.282 122.844 120.570 -0.013 0.000 3.642 64 I HA -0.173 3.998 4.170 0.000 0.000 0.126 64 I C -0.172 175.931 176.117 -0.023 0.000 1.001 64 I CA 0.899 62.189 61.300 -0.017 0.000 2.743 64 I CB -0.735 37.257 38.000 -0.014 0.000 1.244 64 I HN 0.401 nan 8.210 nan 0.000 0.343 65 E N 6.373 126.556 120.200 -0.028 0.000 2.301 65 E HA 0.238 4.588 4.350 0.000 0.000 0.275 65 E C 1.104 177.675 176.600 -0.048 0.000 1.030 65 E CA -0.594 55.784 56.400 -0.036 0.000 0.852 65 E CB 0.914 30.591 29.700 -0.037 0.000 1.060 65 E HN 0.303 nan 8.360 nan 0.000 0.401 66 K N 1.217 121.586 120.400 -0.052 0.000 2.167 66 K HA 0.137 4.457 4.320 0.000 0.000 0.203 66 K C 0.733 177.282 176.600 -0.085 0.000 1.052 66 K CA 0.540 56.788 56.287 -0.065 0.000 0.956 66 K CB 0.209 32.672 32.500 -0.061 0.000 0.735 66 K HN 0.486 nan 8.250 nan 0.000 0.451 67 I N 2.914 123.433 120.570 -0.085 0.000 2.312 67 I HA 0.061 4.231 4.170 0.000 0.000 0.291 67 I C -0.074 175.975 176.117 -0.113 0.000 1.031 67 I CA -0.236 60.999 61.300 -0.108 0.000 1.293 67 I CB 1.014 38.952 38.000 -0.104 0.000 1.403 67 I HN -0.068 nan 8.210 nan 0.000 0.484 68 Q N 6.995 126.714 119.800 -0.135 0.000 2.330 68 Q HA 0.513 4.853 4.340 0.000 0.000 0.269 68 Q C -0.754 175.156 176.000 -0.149 0.000 1.022 68 Q CA -0.830 54.902 55.803 -0.118 0.000 0.796 68 Q CB 3.212 31.893 28.738 -0.094 0.000 1.271 68 Q HN 0.598 nan 8.270 nan 0.000 0.450 69 L N 3.312 124.448 121.223 -0.145 0.000 2.367 69 L HA 0.137 4.477 4.340 0.000 0.000 0.275 69 L C 1.197 178.023 176.870 -0.072 0.000 1.129 69 L CA -0.259 54.483 54.840 -0.163 0.000 0.839 69 L CB 0.456 42.428 42.059 -0.146 0.000 1.133 69 L HN 0.568 nan 8.230 nan 0.000 0.453 70 I N 0.791 121.343 120.570 -0.029 0.000 2.628 70 I HA 0.041 4.211 4.170 0.000 0.000 0.255 70 I C 0.708 176.845 176.117 0.033 0.000 1.119 70 I CA 0.965 62.288 61.300 0.039 0.000 1.448 70 I CB -0.787 37.290 38.000 0.129 0.000 1.133 70 I HN 0.696 nan 8.210 nan 0.000 0.438 71 D N -1.166 119.258 120.400 0.039 0.000 3.009 71 D HA 0.069 4.709 4.640 0.000 0.000 0.318 71 D C 0.274 176.567 176.300 -0.011 0.000 1.273 71 D CA -0.366 53.650 54.000 0.027 0.000 1.001 71 D CB 0.409 41.255 40.800 0.076 0.000 1.411 71 D HN -0.301 nan 8.370 nan 0.000 0.577 72 D N -1.436 118.896 120.400 -0.113 0.000 2.264 72 D HA -0.044 4.596 4.640 0.000 0.000 0.208 72 D C 0.629 176.761 176.300 -0.279 0.000 0.966 72 D CA 1.217 55.035 54.000 -0.304 0.000 0.864 72 D CB -0.074 40.360 40.800 -0.609 0.000 0.933 72 D HN 0.396 nan 8.370 nan 0.000 0.499 73 Y N -0.826 119.603 120.300 0.216 0.000 2.481 73 Y HA 0.296 4.846 4.550 0.000 0.000 0.247 73 Y C 0.114 176.227 175.900 0.355 0.000 1.151 73 Y CA -0.378 57.872 58.100 0.250 0.000 1.238 73 Y CB 1.055 39.588 38.460 0.121 0.000 1.179 73 Y HN -0.320 nan 8.280 nan 0.000 0.524 74 V N 0.266 120.433 119.914 0.421 0.000 2.808 74 V HA 0.873 4.993 4.120 0.000 0.000 0.308 74 V C -0.506 175.645 176.094 0.094 0.000 1.099 74 V CA -1.174 61.333 62.300 0.344 0.000 0.920 74 V CB 1.535 33.511 31.823 0.255 0.000 1.014 74 V HN 0.085 nan 8.190 nan 0.000 0.425 75 A N 2.857 125.691 122.820 0.022 0.000 2.515 75 A HA 1.069 5.389 4.320 0.000 0.000 0.296 75 A C -0.688 176.854 177.584 -0.069 0.000 1.094 75 A CA -0.251 51.654 52.037 -0.221 0.000 0.718 75 A CB 2.125 20.683 19.000 -0.735 0.000 1.307 75 A HN 1.811 nan 8.150 nan 0.000 0.408 76 A N 0.114 122.826 122.820 -0.181 0.000 2.449 76 A HA 0.766 5.086 4.320 0.000 0.000 0.302 76 A C -0.508 176.917 177.584 -0.264 0.000 1.048 76 A CA -0.104 51.730 52.037 -0.339 0.000 0.708 76 A CB 1.278 19.926 19.000 -0.588 0.000 1.274 76 A HN 2.185 nan 8.150 nan 0.000 0.410 77 V N -0.263 119.497 119.914 -0.257 0.000 2.667 77 V HA 0.968 5.089 4.120 0.000 0.000 0.308 77 V C -0.023 175.950 176.094 -0.202 0.000 1.048 77 V CA 0.031 62.219 62.300 -0.187 0.000 0.928 77 V CB 1.215 32.957 31.823 -0.136 0.000 1.004 77 V HN 1.438 nan 8.190 nan 0.000 0.444 78 T N -0.149 114.315 114.554 -0.150 0.000 2.896 78 T HA 0.796 5.147 4.350 0.000 0.000 0.297 78 T C -0.491 174.158 174.700 -0.085 0.000 1.108 78 T CA -0.352 61.671 62.100 -0.129 0.000 1.004 78 T CB 1.786 70.579 68.868 -0.125 0.000 1.159 78 T HN 1.399 nan 8.240 nan 0.000 0.499 79 S N -0.017 115.644 115.700 -0.065 0.000 2.546 79 S HA 0.865 5.335 4.470 0.000 0.000 0.274 79 S C 0.118 174.704 174.600 -0.023 0.000 1.121 79 S CA 0.668 58.842 58.200 -0.043 0.000 0.887 79 S CB 0.918 64.092 63.200 -0.043 0.000 1.094 79 S HN 2.293 nan 8.310 nan 0.000 0.474 80 G N 2.409 111.202 108.800 -0.013 0.000 2.295 80 G HA2 -0.025 3.935 3.960 0.000 0.000 0.195 80 G HA3 -0.025 3.935 3.960 0.000 0.000 0.195 80 G C -1.360 173.544 174.900 0.006 0.000 1.269 80 G CA -0.569 44.532 45.100 0.003 0.000 1.170 80 G HN 1.026 nan 8.290 nan 0.000 0.511 81 L N 1.746 122.981 121.223 0.020 0.000 2.534 81 L HA 0.203 4.543 4.340 0.000 0.000 0.271 81 L C 2.372 179.252 176.870 0.017 0.000 1.178 81 L CA 0.215 55.068 54.840 0.021 0.000 0.907 81 L CB 0.892 42.970 42.059 0.033 0.000 1.164 81 L HN 0.873 nan 8.230 nan 0.000 0.482 82 V N 1.356 121.275 119.914 0.008 0.000 2.358 82 V HA -0.219 3.901 4.120 0.000 0.000 0.246 82 V C 2.261 178.362 176.094 0.011 0.000 1.047 82 V CA 1.636 63.938 62.300 0.003 0.000 1.035 82 V CB -0.901 30.920 31.823 -0.004 0.000 0.658 82 V HN 0.901 nan 8.190 nan 0.000 0.452 83 A N 0.749 123.581 122.820 0.019 0.000 1.902 83 A HA -0.210 4.110 4.320 0.000 0.000 0.217 83 A C 1.901 179.515 177.584 0.050 0.000 1.181 83 A CA 2.030 54.084 52.037 0.028 0.000 0.623 83 A CB -0.908 18.108 19.000 0.026 0.000 0.818 83 A HN 0.566 nan 8.150 nan 0.000 0.443 84 D N 0.237 120.678 120.400 0.069 0.000 2.104 84 D HA -0.087 4.553 4.640 0.000 0.000 0.194 84 D C 2.198 178.546 176.300 0.079 0.000 0.994 84 D CA 1.672 55.754 54.000 0.137 0.000 0.830 84 D CB -0.483 40.427 40.800 0.182 0.000 0.959 84 D HN 0.430 nan 8.370 nan 0.000 0.452 85 A N 0.618 123.456 122.820 0.029 0.000 1.933 85 A HA -0.191 4.129 4.320 0.000 0.000 0.218 85 A C 2.162 179.735 177.584 -0.020 0.000 1.175 85 A CA 1.566 53.592 52.037 -0.018 0.000 0.628 85 A CB -0.463 18.519 19.000 -0.031 0.000 0.814 85 A HN 0.128 nan 8.150 nan 0.000 0.444 86 R N -0.379 120.122 120.500 0.001 0.000 2.070 86 R HA -0.100 4.240 4.340 0.000 0.000 0.233 86 R C 1.972 178.284 176.300 0.019 0.000 1.137 86 R CA 1.839 57.942 56.100 0.005 0.000 0.945 86 R CB -0.529 29.778 30.300 0.011 0.000 0.845 86 R HN 0.265 nan 8.270 nan 0.000 0.430 87 V N 1.577 121.514 119.914 0.038 0.000 2.324 87 V HA -0.289 3.831 4.120 0.000 0.000 0.250 87 V C 2.370 178.483 176.094 0.032 0.000 1.060 87 V CA 1.860 64.197 62.300 0.060 0.000 1.042 87 V CB -0.383 31.505 31.823 0.109 0.000 0.650 87 V HN 0.368 nan 8.190 nan 0.000 0.450 88 L N -0.988 120.202 121.223 -0.055 0.000 2.109 88 L HA -0.103 4.237 4.340 0.000 0.000 0.207 88 L C 2.433 179.327 176.870 0.038 0.000 1.086 88 L CA 0.871 55.638 54.840 -0.121 0.000 0.760 88 L CB -0.485 41.410 42.059 -0.273 0.000 0.910 88 L HN 0.177 nan 8.230 nan 0.000 0.437 89 V N -0.167 119.758 119.914 0.020 0.000 2.407 89 V HA -0.298 3.822 4.120 0.000 0.000 0.248 89 V C 2.008 178.147 176.094 0.075 0.000 1.055 89 V CA 1.849 64.174 62.300 0.042 0.000 1.049 89 V CB -0.455 31.361 31.823 -0.011 0.000 0.662 89 V HN 0.478 nan 8.190 nan 0.000 0.455 90 D N -0.953 119.490 120.400 0.072 0.000 2.183 90 D HA -0.131 4.509 4.640 0.000 0.000 0.203 90 D C 1.937 178.289 176.300 0.086 0.000 0.969 90 D CA 1.021 55.059 54.000 0.065 0.000 0.842 90 D CB -0.045 40.786 40.800 0.051 0.000 0.957 90 D HN 0.491 nan 8.370 nan 0.000 0.484 91 F N 2.322 122.261 119.950 -0.019 0.000 2.102 91 F HA -0.196 4.331 4.527 0.000 0.000 0.298 91 F C 2.341 178.134 175.800 -0.013 0.000 1.105 91 F CA 1.626 59.611 58.000 -0.025 0.000 1.239 91 F CB -0.078 38.886 39.000 -0.061 0.000 0.991 91 F HN -0.101 nan 8.300 nan 0.000 0.474 92 A N 0.572 123.530 122.820 0.231 0.000 1.908 92 A HA -0.212 4.108 4.320 0.000 0.000 0.218 92 A C 2.283 179.876 177.584 0.015 0.000 1.181 92 A CA 1.921 54.048 52.037 0.150 0.000 0.627 92 A CB -0.746 18.428 19.000 0.290 0.000 0.818 92 A HN 0.480 nan 8.150 nan 0.000 0.445 93 R N -0.728 119.782 120.500 0.016 0.000 2.066 93 R HA -0.008 4.332 4.340 0.000 0.000 0.232 93 R C 2.030 178.291 176.300 -0.066 0.000 1.131 93 R CA 1.608 57.701 56.100 -0.012 0.000 0.955 93 R CB -0.487 29.812 30.300 -0.001 0.000 0.851 93 R HN 0.560 nan 8.270 nan 0.000 0.432 94 I N 0.096 120.599 120.570 -0.111 0.000 2.264 94 I HA -0.305 3.865 4.170 0.000 0.000 0.248 94 I C 2.513 178.497 176.117 -0.222 0.000 1.111 94 I CA 1.164 62.371 61.300 -0.155 0.000 1.382 94 I CB -0.262 37.633 38.000 -0.176 0.000 1.060 94 I HN 0.149 nan 8.210 nan 0.000 0.418 95 S N 0.136 115.632 115.700 -0.339 0.000 2.368 95 S HA -0.157 4.314 4.470 0.000 0.000 0.225 95 S C 2.226 176.733 174.600 -0.155 0.000 1.030 95 S CA 1.324 59.327 58.200 -0.328 0.000 0.999 95 S CB -0.216 62.726 63.200 -0.430 0.000 0.844 95 S HN 0.492 nan 8.310 nan 0.000 0.459 96 A N 1.172 123.930 122.820 -0.103 0.000 1.877 96 A HA -0.126 4.194 4.320 0.000 0.000 0.216 96 A C 2.184 179.754 177.584 -0.024 0.000 1.186 96 A CA 1.483 53.495 52.037 -0.041 0.000 0.620 96 A CB -0.680 18.317 19.000 -0.006 0.000 0.822 96 A HN 0.508 nan 8.150 nan 0.000 0.443 97 Q N -0.413 119.364 119.800 -0.038 0.000 2.119 97 Q HA -0.188 4.152 4.340 0.000 0.000 0.201 97 Q C 2.114 178.091 176.000 -0.039 0.000 0.972 97 Q CA 1.723 57.510 55.803 -0.028 0.000 0.847 97 Q CB -0.502 28.217 28.738 -0.031 0.000 0.903 97 Q HN 0.831 nan 8.270 nan 0.000 0.433 98 Q N 0.512 120.273 119.800 -0.066 0.000 2.096 98 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 98 Q C 2.015 177.986 176.000 -0.049 0.000 0.982 98 Q CA 1.630 57.391 55.803 -0.070 0.000 0.850 98 Q CB -0.053 28.628 28.738 -0.095 0.000 0.901 98 Q HN 0.457 nan 8.270 nan 0.000 0.422 99 E N 0.609 120.803 120.200 -0.010 0.000 2.072 99 E HA -0.199 4.151 4.350 0.000 0.000 0.191 99 E C 1.619 178.278 176.600 0.097 0.000 0.985 99 E CA 0.963 57.411 56.400 0.079 0.000 0.801 99 E CB 0.179 29.941 29.700 0.103 0.000 0.750 99 E HN 0.183 nan 8.360 nan 0.000 0.452 100 K N 0.055 120.487 120.400 0.053 0.000 2.097 100 K HA -0.094 4.226 4.320 0.000 0.000 0.205 100 K C 2.167 178.781 176.600 0.022 0.000 1.050 100 K CA 1.173 57.494 56.287 0.057 0.000 0.938 100 K CB 0.008 32.535 32.500 0.046 0.000 0.718 100 K HN 0.078 nan 8.250 nan 0.000 0.442 101 V N 1.329 121.233 119.914 -0.016 0.000 2.358 101 V HA -0.223 3.897 4.120 0.000 0.000 0.246 101 V C 2.129 178.166 176.094 -0.095 0.000 1.047 101 V CA 1.991 64.265 62.300 -0.044 0.000 1.035 101 V CB -0.519 31.274 31.823 -0.050 0.000 0.658 101 V HN 0.393 nan 8.190 nan 0.000 0.452 102 T N -0.962 113.488 114.554 -0.174 0.000 2.777 102 T HA -0.137 4.213 4.350 0.000 0.000 0.266 102 T C 1.480 175.910 174.700 -0.451 0.000 1.040 102 T CA 1.806 63.666 62.100 -0.400 0.000 1.141 102 T CB -0.228 68.223 68.868 -0.695 0.000 0.868 102 T HN 0.563 nan 8.240 nan 0.000 0.444 103 Y N -0.482 119.809 120.300 -0.016 0.000 2.453 103 Y HA 0.459 5.009 4.550 0.000 0.000 0.247 103 Y C 1.923 177.816 175.900 -0.011 0.000 1.124 103 Y CA -0.256 57.835 58.100 -0.014 0.000 1.243 103 Y CB 0.355 38.805 38.460 -0.017 0.000 1.213 103 Y HN 0.293 nan 8.280 nan 0.000 0.523 104 G N 0.649 109.517 108.800 0.113 0.000 2.199 104 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 104 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 104 G C 0.286 175.229 174.900 0.072 0.000 0.982 104 G CA 0.430 45.573 45.100 0.072 0.000 0.632 104 G HN 0.759 nan 8.290 nan 0.000 0.529 105 S N -1.856 113.901 115.700 0.095 0.000 2.643 105 S HA 0.633 5.103 4.470 0.000 0.000 0.266 105 S C -1.135 173.497 174.600 0.052 0.000 1.130 105 S CA -0.369 57.866 58.200 0.058 0.000 0.817 105 S CB 1.554 64.765 63.200 0.019 0.000 1.107 105 S HN 1.107 nan 8.310 nan 0.000 0.471 106 L N 2.802 124.038 121.223 0.021 0.000 2.371 106 L HA 0.464 4.804 4.340 0.000 0.000 0.262 106 L C 0.651 177.500 176.870 -0.036 0.000 1.054 106 L CA -0.486 54.356 54.840 0.004 0.000 0.924 106 L CB 0.732 42.807 42.059 0.028 0.000 1.295 106 L HN 0.766 nan 8.230 nan 0.000 0.441 107 V N 2.113 121.985 119.914 -0.069 0.000 2.343 107 V HA -0.134 3.986 4.120 0.000 0.000 0.247 107 V C 0.906 176.962 176.094 -0.062 0.000 1.051 107 V CA 1.386 63.639 62.300 -0.078 0.000 1.036 107 V CB -0.412 31.345 31.823 -0.110 0.000 0.654 107 V HN 0.726 nan 8.190 nan 0.000 0.451 108 N N -0.760 117.899 118.700 -0.068 0.000 2.504 108 N HA 0.319 5.059 4.740 0.000 0.000 0.280 108 N C 0.353 175.823 175.510 -0.066 0.000 1.052 108 N CA -0.279 52.742 53.050 -0.047 0.000 0.887 108 N CB 1.600 40.054 38.487 -0.056 0.000 1.323 108 N HN 0.128 nan 8.380 nan 0.000 0.509 109 I N 1.573 122.125 120.570 -0.031 0.000 2.423 109 I HA -0.220 3.951 4.170 0.000 0.000 0.254 109 I C 2.091 178.025 176.117 -0.305 0.000 1.151 109 I CA 0.885 62.130 61.300 -0.091 0.000 1.421 109 I CB 0.113 38.139 38.000 0.044 0.000 1.079 109 I HN 0.653 nan 8.210 nan 0.000 0.431 110 E N 1.256 121.266 120.200 -0.317 0.000 2.130 110 E HA -0.266 4.084 4.350 0.000 0.000 0.196 110 E C 1.730 178.077 176.600 -0.421 0.000 0.998 110 E CA 1.736 57.775 56.400 -0.603 0.000 0.806 110 E CB 0.023 29.580 29.700 -0.239 0.000 0.738 110 E HN 0.589 nan 8.360 nan 0.000 0.459 111 N N 0.197 118.746 118.700 -0.251 0.000 2.106 111 N HA -0.149 4.591 4.740 0.000 0.000 0.188 111 N C 1.735 177.126 175.510 -0.198 0.000 1.029 111 N CA 0.858 53.797 53.050 -0.184 0.000 0.848 111 N CB -0.212 38.201 38.487 -0.122 0.000 1.007 111 N HN 0.070 nan 8.380 nan 0.000 0.423 112 L N 0.977 122.068 121.223 -0.221 0.000 1.997 112 L HA -0.191 4.149 4.340 0.000 0.000 0.216 112 L C 1.807 178.465 176.870 -0.353 0.000 1.074 112 L CA 1.595 56.288 54.840 -0.244 0.000 0.763 112 L CB -0.692 41.211 42.059 -0.260 0.000 0.890 112 L HN 0.026 nan 8.230 nan 0.000 0.434 113 V N -0.264 119.318 119.914 -0.553 0.000 2.287 113 V HA -0.339 3.781 4.120 0.000 0.000 0.248 113 V C 2.619 178.515 176.094 -0.329 0.000 1.053 113 V CA 2.272 64.182 62.300 -0.649 0.000 1.027 113 V CB -0.758 30.582 31.823 -0.806 0.000 0.646 113 V HN 0.483 nan 8.190 nan 0.000 0.447 114 K N -0.232 120.006 120.400 -0.271 0.000 2.074 114 K HA -0.204 4.116 4.320 0.000 0.000 0.209 114 K C 2.384 178.945 176.600 -0.065 0.000 1.048 114 K CA 1.633 57.837 56.287 -0.138 0.000 0.926 114 K CB -0.299 32.132 32.500 -0.116 0.000 0.713 114 K HN 0.415 nan 8.250 nan 0.000 0.444 115 R N 0.470 120.943 120.500 -0.045 0.000 2.091 115 R HA -0.123 4.217 4.340 0.000 0.000 0.238 115 R C 2.331 178.718 176.300 0.144 0.000 1.136 115 R CA 1.415 57.554 56.100 0.066 0.000 0.959 115 R CB -0.523 29.823 30.300 0.077 0.000 0.856 115 R HN 0.045 nan 8.270 nan 0.000 0.437 116 V N 0.935 120.907 119.914 0.097 0.000 2.358 116 V HA -0.201 3.920 4.120 0.000 0.000 0.246 116 V C 2.440 178.484 176.094 -0.084 0.000 1.047 116 V CA 1.879 64.208 62.300 0.048 0.000 1.035 116 V CB -0.650 31.224 31.823 0.086 0.000 0.658 116 V HN 0.388 nan 8.190 nan 0.000 0.452 117 A N -0.348 122.444 122.820 -0.047 0.000 2.015 117 A HA -0.205 4.115 4.320 0.000 0.000 0.219 117 A C 1.957 179.529 177.584 -0.020 0.000 1.163 117 A CA 1.801 53.821 52.037 -0.029 0.000 0.646 117 A CB -0.454 18.537 19.000 -0.014 0.000 0.806 117 A HN 0.528 nan 8.150 nan 0.000 0.448 118 D N -0.982 119.411 120.400 -0.011 0.000 2.123 118 D HA -0.103 4.537 4.640 0.000 0.000 0.200 118 D C 2.071 178.385 176.300 0.022 0.000 0.976 118 D CA 1.518 55.532 54.000 0.024 0.000 0.831 118 D CB -0.327 40.499 40.800 0.044 0.000 0.974 118 D HN 0.514 nan 8.370 nan 0.000 0.469 119 Q N 0.276 120.030 119.800 -0.077 0.000 2.135 119 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 119 Q C 2.013 177.970 176.000 -0.071 0.000 0.981 119 Q CA 1.415 57.111 55.803 -0.177 0.000 0.856 119 Q CB -0.178 28.140 28.738 -0.701 0.000 0.902 119 Q HN 0.270 nan 8.270 nan 0.000 0.425 120 M N -0.583 118.951 119.600 -0.110 0.000 2.156 120 M HA -0.128 4.352 4.480 0.000 0.000 0.264 120 M C 2.261 178.652 176.300 0.152 0.000 1.067 120 M CA 1.459 56.772 55.300 0.022 0.000 1.131 120 M CB -0.292 32.276 32.600 -0.054 0.000 1.368 120 M HN 0.256 nan 8.290 nan 0.000 0.416 121 Q N 1.104 120.969 119.800 0.107 0.000 2.084 121 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 121 Q C 1.820 177.929 176.000 0.181 0.000 0.978 121 Q CA 1.855 57.729 55.803 0.118 0.000 0.844 121 Q CB -0.332 28.456 28.738 0.084 0.000 0.898 121 Q HN 0.645 nan 8.270 nan 0.000 0.426 122 Q N -0.850 119.095 119.800 0.242 0.000 2.181 122 Q HA -0.187 4.153 4.340 0.000 0.000 0.205 122 Q C 0.977 177.210 176.000 0.388 0.000 0.980 122 Q CA 1.447 57.455 55.803 0.342 0.000 0.862 122 Q CB -0.111 28.809 28.738 0.303 0.000 0.905 122 Q HN 0.411 nan 8.270 nan 0.000 0.429 123 Y N -0.077 120.307 120.300 0.140 0.000 2.529 123 Y HA 0.025 4.575 4.550 0.000 0.000 0.290 123 Y C 1.710 177.640 175.900 0.050 0.000 1.177 123 Y CA 1.183 59.335 58.100 0.087 0.000 1.305 123 Y CB 0.290 38.764 38.460 0.023 0.000 1.047 123 Y HN 0.262 nan 8.280 nan 0.000 0.522 124 T N -3.987 110.664 114.554 0.162 0.000 3.176 124 T HA 0.141 4.491 4.350 0.000 0.000 0.263 124 T C 1.123 175.799 174.700 -0.041 0.000 1.021 124 T CA 0.099 62.225 62.100 0.043 0.000 0.905 124 T CB 0.284 69.168 68.868 0.027 0.000 1.057 124 T HN 0.365 nan 8.240 nan 0.000 0.558 125 Q N -0.678 119.099 119.800 -0.037 0.000 2.279 125 Q HA 0.314 4.654 4.340 0.000 0.000 0.261 125 Q C -0.970 174.792 176.000 -0.397 0.000 0.796 125 Q CA -0.268 55.395 55.803 -0.235 0.000 0.971 125 Q CB 0.893 29.440 28.738 -0.318 0.000 1.179 125 Q HN 0.636 nan 8.270 nan 0.000 0.505 126 Y N -0.012 120.236 120.300 -0.087 0.000 2.341 126 Y HA 0.585 5.136 4.550 0.000 0.000 0.337 126 Y C 0.774 176.604 175.900 -0.116 0.000 1.014 126 Y CA -0.681 57.359 58.100 -0.099 0.000 1.111 126 Y CB 1.612 39.998 38.460 -0.125 0.000 1.194 126 Y HN 0.047 nan 8.280 nan 0.000 0.462 127 G N 0.531 109.344 108.800 0.021 0.000 2.636 127 G HA2 0.392 4.352 3.960 0.000 0.000 0.246 127 G HA3 0.392 4.352 3.960 0.000 0.000 0.246 127 G C 0.862 175.752 174.900 -0.016 0.000 1.216 127 G CA 0.101 45.193 45.100 -0.013 0.000 0.854 127 G HN 1.247 nan 8.290 nan 0.000 0.572 128 G N -1.927 106.853 108.800 -0.034 0.000 2.194 128 G HA2 0.021 3.981 3.960 0.000 0.000 0.236 128 G HA3 0.021 3.981 3.960 0.000 0.000 0.236 128 G C 0.279 175.133 174.900 -0.077 0.000 0.987 128 G CA 0.818 45.890 45.100 -0.046 0.000 0.635 128 G HN 2.113 nan 8.290 nan 0.000 0.520 129 V N -1.926 117.927 119.914 -0.102 0.000 2.962 129 V HA 0.937 5.057 4.120 0.000 0.000 0.313 129 V C -0.009 176.048 176.094 -0.062 0.000 1.099 129 V CA -0.817 61.405 62.300 -0.130 0.000 0.971 129 V CB 1.667 33.273 31.823 -0.363 0.000 1.028 129 V HN 0.910 nan 8.190 nan 0.000 0.430 130 R N 1.893 122.378 120.500 -0.024 0.000 2.643 130 R HA 0.800 5.140 4.340 0.000 0.000 0.272 130 R C -2.775 173.540 176.300 0.025 0.000 0.995 130 R CA -1.750 54.350 56.100 0.000 0.000 1.032 130 R CB 0.895 31.193 30.300 -0.004 0.000 1.126 130 R HN 0.496 nan 8.270 nan 0.000 0.505 131 P HA -0.014 nan 4.420 nan 0.000 0.271 131 P C -1.156 176.124 177.300 -0.032 0.000 1.233 131 P CA -0.111 63.023 63.100 0.057 0.000 0.789 131 P CB 0.184 31.937 31.700 0.088 0.000 0.951 132 Y N -0.306 119.994 120.300 -0.000 0.000 2.436 132 Y HA 0.318 4.868 4.550 0.000 0.000 0.336 132 Y C 1.819 177.713 175.900 -0.009 0.000 1.049 132 Y CA 0.171 58.247 58.100 -0.039 0.000 1.294 132 Y CB -0.129 38.264 38.460 -0.111 0.000 1.179 132 Y HN 0.376 nan 8.280 nan 0.000 0.520 133 G N 3.612 112.492 108.800 0.133 0.000 3.316 133 G HA2 0.413 4.374 3.960 0.000 0.000 0.255 133 G HA3 0.413 4.374 3.960 0.000 0.000 0.255 133 G C -0.862 174.083 174.900 0.075 0.000 0.880 133 G CA -0.117 45.038 45.100 0.090 0.000 1.956 133 G HN 0.416 nan 8.290 nan 0.000 0.634 134 V N -0.057 119.903 119.914 0.075 0.000 2.888 134 V HA 0.536 4.656 4.120 0.000 0.000 0.309 134 V C -0.195 175.906 176.094 0.013 0.000 1.114 134 V CA -0.827 61.491 62.300 0.029 0.000 0.940 134 V CB 2.167 33.994 31.823 0.007 0.000 1.021 134 V HN 0.327 nan 8.190 nan 0.000 0.426 135 S N 3.495 119.191 115.700 -0.006 0.000 2.593 135 S HA 0.913 5.383 4.470 0.000 0.000 0.297 135 S C -0.909 173.657 174.600 -0.057 0.000 1.112 135 S CA -0.492 57.700 58.200 -0.012 0.000 1.043 135 S CB 1.450 64.646 63.200 -0.007 0.000 1.054 135 S HN 0.468 nan 8.310 nan 0.000 0.516 136 L N 2.102 123.288 121.223 -0.061 0.000 2.388 136 L HA 0.654 4.994 4.340 0.000 0.000 0.264 136 L C -0.902 175.883 176.870 -0.142 0.000 0.998 136 L CA -0.355 54.374 54.840 -0.184 0.000 0.817 136 L CB 1.272 43.125 42.059 -0.343 0.000 1.338 136 L HN 0.526 nan 8.230 nan 0.000 0.414 137 I N 1.723 122.159 120.570 -0.224 0.000 2.378 137 I HA 0.433 4.603 4.170 0.000 0.000 0.291 137 I C -1.061 174.941 176.117 -0.190 0.000 0.992 137 I CA -0.194 61.048 61.300 -0.098 0.000 1.154 137 I CB 1.216 39.170 38.000 -0.076 0.000 1.315 137 I HN 0.336 nan 8.210 nan 0.000 0.448 138 F N 4.812 124.840 119.950 0.130 0.000 2.443 138 F HA 0.743 5.270 4.527 0.000 0.000 0.335 138 F C 0.376 176.293 175.800 0.195 0.000 1.104 138 F CA -0.507 57.580 58.000 0.146 0.000 1.013 138 F CB 1.826 40.923 39.000 0.161 0.000 1.136 138 F HN 0.411 nan 8.300 nan 0.000 0.470 139 A N 2.098 125.131 122.820 0.355 0.000 2.422 139 A HA 0.928 5.248 4.320 0.000 0.000 0.302 139 A C -0.485 177.331 177.584 0.387 0.000 1.041 139 A CA -0.181 52.043 52.037 0.312 0.000 0.708 139 A CB 1.450 20.593 19.000 0.240 0.000 1.257 139 A HN 1.057 nan 8.150 nan 0.000 0.414 140 G N 0.362 109.338 108.800 0.293 0.000 2.488 140 G HA2 0.533 4.493 3.960 0.000 0.000 0.301 140 G HA3 0.533 4.493 3.960 0.000 0.000 0.301 140 G C -1.697 173.282 174.900 0.133 0.000 1.339 140 G CA -0.597 44.672 45.100 0.281 0.000 0.803 140 G HN 0.635 nan 8.290 nan 0.000 0.482 141 I N 1.772 122.409 120.570 0.110 0.000 2.441 141 I HA 0.506 4.676 4.170 0.000 0.000 0.295 141 I C -0.690 175.439 176.117 0.019 0.000 0.994 141 I CA -0.559 60.759 61.300 0.030 0.000 1.144 141 I CB 1.242 39.234 38.000 -0.014 0.000 1.314 141 I HN 0.833 nan 8.210 nan 0.000 0.445 142 D N 3.708 124.106 120.400 -0.005 0.000 2.837 142 D HA 0.222 4.862 4.640 0.000 0.000 0.294 142 D C 0.174 176.444 176.300 -0.050 0.000 1.158 142 D CA -0.479 53.502 54.000 -0.033 0.000 1.073 142 D CB 0.699 41.502 40.800 0.005 0.000 1.419 142 D HN 0.382 nan 8.370 nan 0.000 0.584 143 Q N -0.938 118.831 119.800 -0.052 0.000 2.436 143 Q HA 0.096 4.436 4.340 0.000 0.000 0.209 143 Q C 1.495 177.474 176.000 -0.035 0.000 0.965 143 Q CA 0.570 56.342 55.803 -0.052 0.000 0.910 143 Q CB -0.050 28.655 28.738 -0.056 0.000 0.980 143 Q HN 0.427 nan 8.270 nan 0.000 0.491 144 I N -0.566 119.992 120.570 -0.020 0.000 2.333 144 I HA -0.039 4.131 4.170 0.000 0.000 0.246 144 I C 1.269 177.376 176.117 -0.017 0.000 1.106 144 I CA 1.324 62.617 61.300 -0.012 0.000 1.411 144 I CB -0.022 37.983 38.000 0.009 0.000 1.082 144 I HN 0.227 nan 8.210 nan 0.000 0.420 145 G N -1.180 107.610 108.800 -0.018 0.000 2.332 145 G HA2 0.099 4.059 3.960 0.000 0.000 0.265 145 G HA3 0.099 4.059 3.960 0.000 0.000 0.265 145 G C -3.021 171.861 174.900 -0.029 0.000 1.329 145 G CA -0.930 44.151 45.100 -0.031 0.000 0.949 145 G HN -0.217 nan 8.290 nan 0.000 0.476 146 P HA 0.472 nan 4.420 nan 0.000 0.276 146 P C -0.632 176.646 177.300 -0.036 0.000 1.235 146 P CA -0.048 63.014 63.100 -0.064 0.000 0.772 146 P CB 0.710 32.326 31.700 -0.141 0.000 0.871 147 R N 2.894 123.405 120.500 0.017 0.000 2.711 147 R HA 0.742 5.082 4.340 0.000 0.000 0.284 147 R C -1.043 175.269 176.300 0.021 0.000 0.968 147 R CA -1.109 55.003 56.100 0.019 0.000 0.924 147 R CB 1.308 31.746 30.300 0.230 0.000 1.162 147 R HN 0.373 nan 8.270 nan 0.000 0.465 148 L N 2.181 123.302 121.223 -0.169 0.000 2.541 148 L HA 0.529 4.870 4.340 0.000 0.000 0.266 148 L C -1.802 174.947 176.870 -0.202 0.000 0.966 148 L CA -0.269 54.541 54.840 -0.050 0.000 0.871 148 L CB 1.108 43.153 42.059 -0.024 0.000 1.232 148 L HN 0.507 nan 8.230 nan 0.000 0.408 149 F N 2.560 122.643 119.950 0.221 0.000 2.577 149 F HA 0.654 5.181 4.527 0.000 0.000 0.318 149 F C -0.106 175.864 175.800 0.284 0.000 1.065 149 F CA -0.464 57.693 58.000 0.262 0.000 0.929 149 F CB 1.973 41.100 39.000 0.212 0.000 1.237 149 F HN 0.605 nan 8.300 nan 0.000 0.468 150 D N 0.095 120.800 120.400 0.508 0.000 2.467 150 D HA 0.601 5.241 4.640 0.000 0.000 0.245 150 D C -1.327 175.166 176.300 0.322 0.000 1.038 150 D CA -0.801 53.397 54.000 0.331 0.000 1.038 150 D CB 1.810 42.718 40.800 0.180 0.000 1.278 150 D HN 0.679 nan 8.370 nan 0.000 0.564 151 C N 1.614 121.044 119.300 0.216 0.000 3.146 151 C HA 0.547 5.007 4.460 0.000 0.000 0.405 151 C C -1.852 173.200 174.990 0.104 0.000 1.012 151 C CA -0.421 58.702 59.018 0.175 0.000 1.217 151 C CB 0.469 28.346 27.740 0.229 0.000 1.599 151 C HN 0.837 nan 8.230 nan 0.000 0.567 152 D N 4.687 125.137 120.400 0.084 0.000 2.525 152 D HA 0.574 5.214 4.640 0.000 0.000 0.249 152 D C -2.258 174.076 176.300 0.056 0.000 1.072 152 D CA -1.465 52.572 54.000 0.062 0.000 1.067 152 D CB 0.919 41.758 40.800 0.066 0.000 1.282 152 D HN 0.232 nan 8.370 nan 0.000 0.587 153 P HA 0.003 nan 4.420 nan 0.000 0.221 153 P C 0.972 178.318 177.300 0.078 0.000 1.145 153 P CA 2.024 65.173 63.100 0.082 0.000 0.795 153 P CB -0.012 31.739 31.700 0.084 0.000 0.775 154 A N -0.971 121.883 122.820 0.058 0.000 2.167 154 A HA 0.364 4.684 4.320 0.000 0.000 0.214 154 A C 1.755 179.369 177.584 0.050 0.000 1.151 154 A CA 1.014 53.078 52.037 0.045 0.000 0.735 154 A CB -1.226 17.791 19.000 0.029 0.000 0.802 154 A HN 0.251 nan 8.150 nan 0.000 0.467 155 G N -1.440 107.391 108.800 0.052 0.000 2.141 155 G HA2 -0.211 3.749 3.960 0.000 0.000 0.242 155 G HA3 -0.211 3.749 3.960 0.000 0.000 0.242 155 G C 0.308 175.237 174.900 0.047 0.000 0.982 155 G CA 0.350 45.477 45.100 0.044 0.000 0.662 155 G HN 0.615 nan 8.290 nan 0.000 0.527 156 T N 0.805 115.393 114.554 0.056 0.000 2.884 156 T HA 0.592 4.942 4.350 0.000 0.000 0.298 156 T C 0.525 175.280 174.700 0.093 0.000 0.998 156 T CA 0.369 62.507 62.100 0.064 0.000 1.124 156 T CB 1.639 70.545 68.868 0.063 0.000 0.931 156 T HN 0.332 nan 8.240 nan 0.000 0.531 157 I N 2.991 123.620 120.570 0.098 0.000 2.608 157 I HA 0.436 4.606 4.170 0.000 0.000 0.295 157 I C -0.327 175.886 176.117 0.159 0.000 1.049 157 I CA -0.840 60.551 61.300 0.150 0.000 1.063 157 I CB 2.172 40.238 38.000 0.109 0.000 1.248 157 I HN 0.630 nan 8.210 nan 0.000 0.424 158 N N 3.122 121.960 118.700 0.230 0.000 2.277 158 N HA 0.308 5.048 4.740 0.000 0.000 0.286 158 N C -1.572 173.950 175.510 0.020 0.000 1.140 158 N CA -0.878 52.193 53.050 0.036 0.000 0.799 158 N CB 2.270 40.635 38.487 -0.203 0.000 1.596 158 N HN 0.503 nan 8.380 nan 0.000 0.473 159 E N 1.147 121.197 120.200 -0.250 0.000 2.191 159 E HA 0.354 4.704 4.350 0.000 0.000 0.278 159 E C -1.274 175.027 176.600 -0.499 0.000 0.972 159 E CA -0.336 55.776 56.400 -0.480 0.000 0.804 159 E CB 0.845 30.178 29.700 -0.611 0.000 1.110 159 E HN 0.440 nan 8.360 nan 0.000 0.394 160 Y N 1.667 121.811 120.300 -0.261 0.000 2.630 160 Y HA 0.285 4.835 4.550 0.000 0.000 0.337 160 Y C 0.935 176.719 175.900 -0.194 0.000 1.051 160 Y CA -0.735 57.255 58.100 -0.183 0.000 1.121 160 Y CB 1.509 39.881 38.460 -0.147 0.000 1.299 160 Y HN 0.434 nan 8.280 nan 0.000 0.498 161 K N 0.818 121.213 120.400 -0.008 0.000 2.202 161 K HA 0.495 4.816 4.320 0.000 0.000 0.201 161 K C -0.222 176.184 176.600 -0.323 0.000 1.051 161 K CA 0.771 56.980 56.287 -0.130 0.000 0.977 161 K CB 0.532 32.950 32.500 -0.136 0.000 0.792 161 K HN 0.557 nan 8.250 nan 0.000 0.469 162 A N 0.187 122.796 122.820 -0.353 0.000 2.572 162 A HA 0.649 4.969 4.320 0.000 0.000 0.295 162 A C -0.829 176.597 177.584 -0.263 0.000 1.072 162 A CA -0.497 51.336 52.037 -0.339 0.000 0.691 162 A CB 2.058 20.714 19.000 -0.572 0.000 1.291 162 A HN -0.039 nan 8.150 nan 0.000 0.404 163 T N -1.045 113.318 114.554 -0.318 0.000 2.693 163 T HA 0.824 5.174 4.350 0.000 0.000 0.304 163 T C -1.393 173.128 174.700 -0.297 0.000 1.471 163 T CA 0.454 62.269 62.100 -0.475 0.000 0.993 163 T CB 1.412 69.558 68.868 -1.205 0.000 1.554 163 T HN 2.464 nan 8.240 nan 0.000 0.496 164 A N 0.820 123.475 122.820 -0.275 0.000 2.599 164 A HA 0.904 5.224 4.320 0.000 0.000 0.290 164 A C -1.540 175.957 177.584 -0.144 0.000 1.101 164 A CA -0.661 51.274 52.037 -0.170 0.000 0.674 164 A CB 1.069 19.998 19.000 -0.118 0.000 1.277 164 A HN 1.359 nan 8.150 nan 0.000 0.419 165 I N -2.590 117.917 120.570 -0.104 0.000 3.006 165 I HA 0.932 5.102 4.170 0.000 0.000 0.306 165 I C 0.174 176.255 176.117 -0.060 0.000 1.250 165 I CA -0.289 60.966 61.300 -0.076 0.000 0.996 165 I CB 2.034 39.990 38.000 -0.074 0.000 1.261 165 I HN 2.211 nan 8.210 nan 0.000 0.442 166 G N 2.672 111.447 108.800 -0.041 0.000 2.409 166 G HA2 -0.109 3.851 3.960 0.000 0.000 0.421 166 G HA3 -0.109 3.851 3.960 0.000 0.000 0.421 166 G C 0.258 175.143 174.900 -0.025 0.000 1.259 166 G CA 0.030 45.110 45.100 -0.034 0.000 1.011 166 G HN 1.382 nan 8.290 nan 0.000 0.497 167 S N -0.825 114.862 115.700 -0.022 0.000 2.355 167 S HA 0.120 4.590 4.470 0.000 0.000 0.222 167 S C 2.399 176.990 174.600 -0.015 0.000 1.031 167 S CA 2.143 60.334 58.200 -0.015 0.000 0.993 167 S CB -0.594 62.598 63.200 -0.014 0.000 0.859 167 S HN 2.181 nan 8.310 nan 0.000 0.453 168 G N 1.881 110.667 108.800 -0.024 0.000 3.061 168 G HA2 0.032 3.993 3.960 0.000 0.000 0.208 168 G HA3 0.032 3.993 3.960 0.000 0.000 0.208 168 G C 1.061 175.946 174.900 -0.024 0.000 1.175 168 G CA 0.369 45.455 45.100 -0.024 0.000 0.812 168 G HN 0.687 nan 8.290 nan 0.000 0.523 169 K N 0.697 121.082 120.400 -0.025 0.000 2.034 169 K HA -0.210 4.110 4.320 0.000 0.000 0.214 169 K C 1.599 178.192 176.600 -0.013 0.000 1.051 169 K CA 1.993 58.262 56.287 -0.030 0.000 0.931 169 K CB -0.162 32.321 32.500 -0.028 0.000 0.715 169 K HN 0.130 nan 8.250 nan 0.000 0.446 170 D N 0.390 120.791 120.400 0.002 0.000 2.117 170 D HA -0.083 4.557 4.640 0.000 0.000 0.198 170 D C 1.972 178.290 176.300 0.031 0.000 0.982 170 D CA 1.353 55.364 54.000 0.017 0.000 0.828 170 D CB -0.390 40.422 40.800 0.021 0.000 0.967 170 D HN 0.439 nan 8.370 nan 0.000 0.464 171 A N 0.918 123.754 122.820 0.027 0.000 1.859 171 A HA -0.209 4.111 4.320 0.000 0.000 0.217 171 A C 2.553 180.179 177.584 0.069 0.000 1.198 171 A CA 1.971 54.035 52.037 0.045 0.000 0.629 171 A CB -0.995 18.018 19.000 0.021 0.000 0.830 171 A HN 0.156 nan 8.150 nan 0.000 0.446 172 V N -0.448 119.480 119.914 0.024 0.000 2.407 172 V HA -0.214 3.906 4.120 0.000 0.000 0.248 172 V C 2.514 178.652 176.094 0.073 0.000 1.055 172 V CA 1.901 64.212 62.300 0.018 0.000 1.049 172 V CB -0.746 31.049 31.823 -0.047 0.000 0.662 172 V HN 0.375 nan 8.190 nan 0.000 0.455 173 V N 0.071 120.011 119.914 0.043 0.000 2.453 173 V HA -0.181 3.939 4.120 0.000 0.000 0.247 173 V C 2.500 178.642 176.094 0.080 0.000 1.048 173 V CA 2.056 64.381 62.300 0.041 0.000 1.049 173 V CB -0.457 31.373 31.823 0.011 0.000 0.672 173 V HN 0.597 nan 8.190 nan 0.000 0.457 174 S N 0.250 116.005 115.700 0.092 0.000 2.348 174 S HA -0.202 4.268 4.470 0.000 0.000 0.221 174 S C 1.825 176.497 174.600 0.120 0.000 1.033 174 S CA 1.719 59.972 58.200 0.089 0.000 1.010 174 S CB -0.574 62.674 63.200 0.080 0.000 0.891 174 S HN 0.547 nan 8.310 nan 0.000 0.442 175 F N 2.329 122.290 119.950 0.018 0.000 2.120 175 F HA -0.119 4.408 4.527 0.000 0.000 0.300 175 F C 1.866 177.692 175.800 0.044 0.000 1.095 175 F CA 1.282 59.298 58.000 0.026 0.000 1.249 175 F CB -0.385 38.627 39.000 0.021 0.000 0.995 175 F HN 0.089 nan 8.300 nan 0.000 0.480 176 L N -0.374 121.054 121.223 0.341 0.000 2.109 176 L HA -0.155 4.185 4.340 0.000 0.000 0.207 176 L C 2.345 179.300 176.870 0.142 0.000 1.086 176 L CA 1.296 56.292 54.840 0.261 0.000 0.760 176 L CB -0.657 41.510 42.059 0.180 0.000 0.910 176 L HN 0.109 nan 8.230 nan 0.000 0.437 177 E N -0.056 120.197 120.200 0.087 0.000 2.118 177 E HA -0.230 4.120 4.350 0.000 0.000 0.195 177 E C 2.340 178.958 176.600 0.031 0.000 0.992 177 E CA 1.213 57.649 56.400 0.060 0.000 0.804 177 E CB 0.115 29.842 29.700 0.045 0.000 0.741 177 E HN 0.345 nan 8.360 nan 0.000 0.458 178 R N -0.157 120.326 120.500 -0.029 0.000 2.093 178 R HA -0.019 4.321 4.340 0.000 0.000 0.224 178 R C 1.684 177.924 176.300 -0.101 0.000 1.101 178 R CA 0.879 56.926 56.100 -0.089 0.000 0.979 178 R CB 0.185 30.379 30.300 -0.177 0.000 0.877 178 R HN 0.085 nan 8.270 nan 0.000 0.441 179 E N -0.533 119.596 120.200 -0.117 0.000 2.413 179 E HA -0.002 4.348 4.350 0.000 0.000 0.203 179 E C -0.223 176.410 176.600 0.055 0.000 0.957 179 E CA -0.098 56.238 56.400 -0.106 0.000 0.950 179 E CB 0.102 29.625 29.700 -0.295 0.000 0.957 179 E HN 0.163 nan 8.360 nan 0.000 0.497 180 Y N 2.824 123.137 120.300 0.022 0.000 2.511 180 Y HA 0.060 4.610 4.550 0.000 0.000 0.332 180 Y C -0.055 175.869 175.900 0.039 0.000 1.177 180 Y CA 0.275 58.409 58.100 0.057 0.000 1.422 180 Y CB 0.406 38.910 38.460 0.073 0.000 1.271 180 Y HN -0.296 nan 8.280 nan 0.000 0.550 181 K N 4.827 124.860 120.400 -0.613 0.000 2.385 181 K HA 0.344 4.665 4.320 0.000 0.000 0.248 181 K C -1.035 175.037 176.600 -0.881 0.000 0.955 181 K CA -1.038 54.917 56.287 -0.553 0.000 0.816 181 K CB 2.134 34.488 32.500 -0.243 0.000 1.250 181 K HN 0.627 nan 8.250 nan 0.000 0.434 182 E N 1.469 121.409 120.200 -0.433 0.000 2.373 182 E HA 0.088 4.438 4.350 0.000 0.000 0.263 182 E C -0.281 176.261 176.600 -0.096 0.000 1.073 182 E CA -0.467 55.817 56.400 -0.194 0.000 0.894 182 E CB 0.323 30.029 29.700 0.010 0.000 1.008 182 E HN 0.520 nan 8.360 nan 0.000 0.420 183 N N 0.416 119.120 118.700 0.008 0.000 2.741 183 N HA -0.204 4.536 4.740 0.000 0.000 0.250 183 N C -0.477 175.070 175.510 0.062 0.000 1.115 183 N CA 0.594 53.676 53.050 0.054 0.000 0.724 183 N CB -1.550 36.953 38.487 0.028 0.000 1.090 183 N HN 0.439 nan 8.380 nan 0.000 0.558 184 L N 0.628 121.878 121.223 0.046 0.000 2.483 184 L HA 0.126 4.466 4.340 0.000 0.000 0.275 184 L C -1.483 175.442 176.870 0.091 0.000 1.220 184 L CA -0.922 53.940 54.840 0.036 0.000 0.833 184 L CB -0.076 41.983 42.059 -0.001 0.000 1.102 184 L HN -0.148 nan 8.230 nan 0.000 0.490 185 P HA 0.023 nan 4.420 nan 0.000 0.272 185 P C 0.315 177.501 177.300 -0.190 0.000 1.230 185 P CA -0.344 62.755 63.100 -0.000 0.000 0.788 185 P CB 0.610 32.311 31.700 0.001 0.000 0.949 186 E N 1.644 121.618 120.200 -0.376 0.000 2.049 186 E HA -0.300 4.050 4.350 0.000 0.000 0.198 186 E C 1.608 178.001 176.600 -0.344 0.000 1.007 186 E CA 1.703 57.617 56.400 -0.810 0.000 0.809 186 E CB -0.100 29.270 29.700 -0.551 0.000 0.749 186 E HN 0.278 nan 8.360 nan 0.000 0.450 187 K N 0.093 120.444 120.400 -0.082 0.000 2.063 187 K HA -0.201 4.119 4.320 0.000 0.000 0.208 187 K C 2.079 178.762 176.600 0.138 0.000 1.048 187 K CA 1.896 58.260 56.287 0.128 0.000 0.928 187 K CB 0.028 32.602 32.500 0.123 0.000 0.713 187 K HN 0.204 nan 8.250 nan 0.000 0.442 188 E N -0.324 119.897 120.200 0.035 0.000 2.107 188 E HA -0.154 4.196 4.350 0.000 0.000 0.191 188 E C 1.973 178.588 176.600 0.026 0.000 0.982 188 E CA 0.806 57.233 56.400 0.045 0.000 0.809 188 E CB -0.059 29.652 29.700 0.018 0.000 0.756 188 E HN 0.346 nan 8.360 nan 0.000 0.459 189 A N 1.192 123.982 122.820 -0.049 0.000 1.865 189 A HA -0.181 4.139 4.320 0.000 0.000 0.217 189 A C 2.542 180.094 177.584 -0.052 0.000 1.191 189 A CA 1.456 53.471 52.037 -0.036 0.000 0.623 189 A CB -0.867 18.058 19.000 -0.126 0.000 0.826 189 A HN 0.123 nan 8.150 nan 0.000 0.444 190 V N -0.212 119.609 119.914 -0.154 0.000 2.332 190 V HA -0.249 3.871 4.120 0.000 0.000 0.248 190 V C 2.721 178.719 176.094 -0.159 0.000 1.055 190 V CA 2.505 64.635 62.300 -0.283 0.000 1.038 190 V CB -1.362 30.100 31.823 -0.602 0.000 0.651 190 V HN 0.625 nan 8.190 nan 0.000 0.450 191 T N 0.330 114.922 114.554 0.063 0.000 2.777 191 T HA -0.149 4.201 4.350 0.000 0.000 0.266 191 T C 1.903 176.659 174.700 0.093 0.000 1.040 191 T CA 1.600 63.806 62.100 0.176 0.000 1.141 191 T CB -0.338 68.665 68.868 0.225 0.000 0.868 191 T HN 0.287 nan 8.240 nan 0.000 0.444 192 L N 1.617 122.896 121.223 0.094 0.000 2.042 192 L HA 0.027 4.367 4.340 0.000 0.000 0.210 192 L C 2.520 179.425 176.870 0.059 0.000 1.076 192 L CA 2.085 57.010 54.840 0.142 0.000 0.749 192 L CB -1.274 40.889 42.059 0.173 0.000 0.893 192 L HN 0.296 nan 8.230 nan 0.000 0.432 193 G N -0.210 108.592 108.800 0.003 0.000 2.421 193 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 193 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 193 G C 1.544 176.364 174.900 -0.133 0.000 1.171 193 G CA 0.930 45.990 45.100 -0.065 0.000 0.775 193 G HN 0.369 nan 8.290 nan 0.000 0.543 194 I N 0.964 121.465 120.570 -0.116 0.000 2.226 194 I HA -0.111 4.059 4.170 0.000 0.000 0.245 194 I C 2.551 178.580 176.117 -0.147 0.000 1.100 194 I CA 1.295 62.531 61.300 -0.107 0.000 1.374 194 I CB -0.889 37.092 38.000 -0.030 0.000 1.057 194 I HN 0.222 nan 8.210 nan 0.000 0.413 195 K N 0.893 121.206 120.400 -0.145 0.000 2.063 195 K HA -0.175 4.145 4.320 0.000 0.000 0.208 195 K C 2.213 178.402 176.600 -0.684 0.000 1.048 195 K CA 1.640 57.788 56.287 -0.231 0.000 0.928 195 K CB 0.007 32.496 32.500 -0.017 0.000 0.713 195 K HN 0.272 nan 8.250 nan 0.000 0.442 196 A N 1.124 123.409 122.820 -0.891 0.000 1.877 196 A HA -0.165 4.155 4.320 0.000 0.000 0.216 196 A C 2.013 179.268 177.584 -0.548 0.000 1.186 196 A CA 1.219 52.555 52.037 -1.168 0.000 0.620 196 A CB -0.655 18.025 19.000 -0.533 0.000 0.822 196 A HN 0.333 nan 8.150 nan 0.000 0.443 197 L N 0.064 121.092 121.223 -0.326 0.000 2.013 197 L HA -0.196 4.144 4.340 0.000 0.000 0.212 197 L C 2.286 179.053 176.870 -0.173 0.000 1.073 197 L CA 2.302 57.024 54.840 -0.197 0.000 0.753 197 L CB -0.623 41.348 42.059 -0.147 0.000 0.890 197 L HN 0.376 nan 8.230 nan 0.000 0.432 198 K N -0.841 119.449 120.400 -0.183 0.000 2.063 198 K HA -0.181 4.140 4.320 0.000 0.000 0.208 198 K C 2.155 178.688 176.600 -0.112 0.000 1.048 198 K CA 1.631 57.845 56.287 -0.122 0.000 0.928 198 K CB -0.424 32.018 32.500 -0.095 0.000 0.713 198 K HN 0.560 nan 8.250 nan 0.000 0.442 199 S N 0.734 116.326 115.700 -0.180 0.000 2.465 199 S HA -0.142 4.328 4.470 0.000 0.000 0.241 199 S C 1.884 176.464 174.600 -0.033 0.000 1.000 199 S CA 1.720 59.875 58.200 -0.075 0.000 0.964 199 S CB -0.280 62.898 63.200 -0.036 0.000 0.763 199 S HN 0.343 nan 8.310 nan 0.000 0.512 200 S N 0.478 116.140 115.700 -0.063 0.000 2.486 200 S HA 0.324 4.794 4.470 0.000 0.000 0.220 200 S C 0.747 175.331 174.600 -0.026 0.000 1.011 200 S CA -0.531 57.648 58.200 -0.034 0.000 0.921 200 S CB -0.669 62.503 63.200 -0.046 0.000 0.785 200 S HN 0.497 nan 8.310 nan 0.000 0.517 201 L N 1.959 123.162 121.223 -0.034 0.000 2.472 201 L HA 0.180 4.521 4.340 0.000 0.000 0.273 201 L C 0.260 177.124 176.870 -0.010 0.000 1.254 201 L CA 0.155 54.981 54.840 -0.023 0.000 0.823 201 L CB 0.181 42.225 42.059 -0.026 0.000 1.096 201 L HN 0.362 nan 8.230 nan 0.000 0.521 202 E N 0.514 120.710 120.200 -0.007 0.000 2.092 202 E HA 0.214 4.564 4.350 0.000 0.000 0.271 202 E C -0.893 175.707 176.600 -0.000 0.000 0.919 202 E CA -0.821 55.579 56.400 -0.001 0.000 0.760 202 E CB 0.913 30.613 29.700 -0.001 0.000 1.106 202 E HN 0.382 nan 8.360 nan 0.000 0.408 203 E N 1.961 122.163 120.200 0.003 0.000 2.459 203 E HA 0.173 4.523 4.350 0.000 0.000 0.264 203 E C 1.082 177.685 176.600 0.003 0.000 1.055 203 E CA 0.548 56.951 56.400 0.004 0.000 0.957 203 E CB 0.172 29.877 29.700 0.009 0.000 0.952 203 E HN 0.700 nan 8.360 nan 0.000 0.448 204 G N 1.322 110.124 108.800 0.003 0.000 3.922 204 G HA2 -0.360 3.600 3.960 0.000 0.000 0.208 204 G HA3 -0.360 3.600 3.960 0.000 0.000 0.208 204 G C 0.068 174.968 174.900 -0.000 0.000 1.491 204 G CA -0.011 45.090 45.100 0.002 0.000 1.017 204 G HN 0.814 nan 8.290 nan 0.000 0.603 205 E N 2.214 122.412 120.200 -0.002 0.000 2.558 205 E HA 0.313 4.663 4.350 0.000 0.000 0.255 205 E C -0.204 176.392 176.600 -0.006 0.000 0.968 205 E CA 0.556 56.953 56.400 -0.005 0.000 0.939 205 E CB 0.133 29.829 29.700 -0.007 0.000 0.921 205 E HN 0.494 nan 8.360 nan 0.000 0.477 206 E N 3.240 123.436 120.200 -0.006 0.000 2.256 206 E HA 0.206 4.556 4.350 0.000 0.000 0.267 206 E C -1.043 175.551 176.600 -0.009 0.000 0.892 206 E CA -1.091 55.305 56.400 -0.006 0.000 0.775 206 E CB 1.653 31.352 29.700 -0.002 0.000 1.207 206 E HN 0.340 nan 8.360 nan 0.000 0.420 207 L N 3.657 124.874 121.223 -0.011 0.000 2.385 207 L HA 0.156 4.497 4.340 0.000 0.000 0.281 207 L C -0.007 176.859 176.870 -0.007 0.000 1.106 207 L CA 0.380 55.211 54.840 -0.015 0.000 0.856 207 L CB -0.124 41.921 42.059 -0.023 0.000 1.186 207 L HN 0.373 nan 8.230 nan 0.000 0.453 208 K N 3.539 123.934 120.400 -0.008 0.000 2.332 208 K HA 0.477 4.797 4.320 0.000 0.000 0.246 208 K C 0.186 176.786 176.600 0.000 0.000 1.066 208 K CA -0.232 56.054 56.287 -0.002 0.000 0.898 208 K CB 0.129 32.627 32.500 -0.003 0.000 1.192 208 K HN 0.713 nan 8.250 nan 0.000 0.509 209 A N 2.738 125.561 122.820 0.006 0.000 2.496 209 A HA 0.124 4.444 4.320 0.000 0.000 0.278 209 A C -1.974 175.608 177.584 -0.003 0.000 1.137 209 A CA -0.796 51.248 52.037 0.011 0.000 0.805 209 A CB -0.885 18.126 19.000 0.019 0.000 1.077 209 A HN 0.340 nan 8.150 nan 0.000 0.513 210 P HA 0.389 nan 4.420 nan 0.000 0.283 210 P C -0.551 176.725 177.300 -0.041 0.000 1.278 210 P CA -0.648 62.430 63.100 -0.036 0.000 0.834 210 P CB 1.036 32.702 31.700 -0.057 0.000 1.150 211 E N 0.129 120.294 120.200 -0.057 0.000 2.266 211 E HA 0.517 4.867 4.350 0.000 0.000 0.277 211 E C -0.472 176.058 176.600 -0.115 0.000 1.018 211 E CA -0.505 55.859 56.400 -0.060 0.000 0.840 211 E CB 0.836 30.504 29.700 -0.054 0.000 1.082 211 E HN 0.351 nan 8.360 nan 0.000 0.395 212 I N 2.078 122.563 120.570 -0.142 0.000 2.512 212 I HA 0.440 4.611 4.170 0.000 0.000 0.287 212 I C -0.752 175.212 176.117 -0.255 0.000 1.069 212 I CA -0.622 60.484 61.300 -0.323 0.000 1.056 212 I CB 1.831 39.426 38.000 -0.674 0.000 1.229 212 I HN 0.475 nan 8.210 nan 0.000 0.429 213 A N 4.453 127.188 122.820 -0.142 0.000 2.380 213 A HA 0.945 5.265 4.320 0.000 0.000 0.315 213 A C -0.512 177.167 177.584 0.159 0.000 1.101 213 A CA -0.506 51.586 52.037 0.092 0.000 0.771 213 A CB 1.935 21.016 19.000 0.135 0.000 1.287 213 A HN 0.712 nan 8.150 nan 0.000 0.436 214 S N 0.775 116.660 115.700 0.308 0.000 2.550 214 S HA 0.764 5.234 4.470 0.000 0.000 0.270 214 S C -1.089 173.493 174.600 -0.030 0.000 1.145 214 S CA -0.510 57.818 58.200 0.213 0.000 0.852 214 S CB 1.202 64.576 63.200 0.291 0.000 1.119 214 S HN 1.466 nan 8.310 nan 0.000 0.465 215 I N 2.288 122.703 120.570 -0.259 0.000 2.686 215 I HA 0.705 4.876 4.170 0.000 0.000 0.295 215 I C -0.881 175.151 176.117 -0.141 0.000 1.114 215 I CA -0.276 60.799 61.300 -0.376 0.000 1.038 215 I CB 2.302 39.742 38.000 -0.932 0.000 1.238 215 I HN 1.084 nan 8.210 nan 0.000 0.420 216 T N 3.416 117.943 114.554 -0.046 0.000 2.908 216 T HA 0.556 4.906 4.350 0.000 0.000 0.290 216 T C -0.296 174.390 174.700 -0.023 0.000 1.034 216 T CA -0.706 61.380 62.100 -0.023 0.000 1.010 216 T CB 1.655 70.579 68.868 0.094 0.000 1.068 216 T HN 0.311 nan 8.240 nan 0.000 0.481 217 V N 2.314 122.204 119.914 -0.040 0.000 2.720 217 V HA 0.341 4.462 4.120 0.000 0.000 0.307 217 V C 1.905 178.000 176.094 0.002 0.000 1.071 217 V CA 1.703 63.986 62.300 -0.028 0.000 1.199 217 V CB -0.052 31.749 31.823 -0.036 0.000 0.900 217 V HN 1.586 nan 8.190 nan 0.000 0.494 218 G N 3.503 112.304 108.800 0.002 0.000 2.184 218 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 218 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 218 G C 0.006 174.951 174.900 0.076 0.000 0.975 218 G CA 0.454 45.569 45.100 0.024 0.000 0.642 218 G HN 0.727 nan 8.290 nan 0.000 0.536 219 N N -0.603 118.159 118.700 0.103 0.000 2.545 219 N HA 0.674 5.414 4.740 0.000 0.000 0.289 219 N C 0.052 175.689 175.510 0.211 0.000 1.279 219 N CA -0.680 52.449 53.050 0.132 0.000 0.824 219 N CB 0.997 39.530 38.487 0.076 0.000 1.395 219 N HN 0.261 nan 8.380 nan 0.000 0.526 220 K N -0.196 120.275 120.400 0.118 0.000 2.177 220 K HA 0.356 4.676 4.320 0.000 0.000 0.238 220 K C -0.511 176.106 176.600 0.029 0.000 1.015 220 K CA -0.547 55.742 56.287 0.004 0.000 0.922 220 K CB 0.591 33.025 32.500 -0.110 0.000 1.127 220 K HN 0.374 nan 8.250 nan 0.000 0.469 221 Y N 0.858 121.147 120.300 -0.018 0.000 2.459 221 Y HA -0.007 4.543 4.550 0.000 0.000 0.349 221 Y C 0.530 176.459 175.900 0.049 0.000 1.266 221 Y CA 0.692 58.814 58.100 0.038 0.000 1.483 221 Y CB 0.670 39.142 38.460 0.020 0.000 1.362 221 Y HN 0.414 nan 8.280 nan 0.000 0.628 222 R N 3.343 124.034 120.500 0.319 0.000 2.531 222 R HA 0.366 4.706 4.340 0.000 0.000 0.293 222 R C -2.303 174.187 176.300 0.317 0.000 1.124 222 R CA -0.517 55.724 56.100 0.235 0.000 0.945 222 R CB 0.449 30.858 30.300 0.182 0.000 1.195 222 R HN 0.540 nan 8.270 nan 0.000 0.433 223 I N 5.134 125.844 120.570 0.233 0.000 2.325 223 I HA 0.215 4.385 4.170 0.000 0.000 0.291 223 I C -0.217 176.067 176.117 0.279 0.000 1.019 223 I CA -0.717 60.720 61.300 0.228 0.000 1.302 223 I CB 0.470 38.540 38.000 0.115 0.000 1.401 223 I HN 0.566 nan 8.210 nan 0.000 0.485 224 Y N 4.177 124.500 120.300 0.039 0.000 2.442 224 Y HA 0.072 4.622 4.550 0.000 0.000 0.330 224 Y C 0.866 176.782 175.900 0.028 0.000 1.129 224 Y CA -0.983 57.137 58.100 0.034 0.000 1.365 224 Y CB 0.137 38.606 38.460 0.015 0.000 1.233 224 Y HN 0.605 nan 8.280 nan 0.000 0.529 225 D N 0.800 121.284 120.400 0.141 0.000 2.383 225 D HA 0.045 4.685 4.640 0.000 0.000 0.248 225 D C 1.106 177.468 176.300 0.103 0.000 1.170 225 D CA -0.603 53.452 54.000 0.092 0.000 0.977 225 D CB 0.686 41.517 40.800 0.051 0.000 1.120 225 D HN 0.482 nan 8.370 nan 0.000 0.481 226 Q N 0.594 120.437 119.800 0.072 0.000 2.234 226 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 226 Q C 1.081 177.127 176.000 0.077 0.000 0.980 226 Q CA 1.636 57.480 55.803 0.069 0.000 0.869 226 Q CB -0.475 28.290 28.738 0.044 0.000 0.912 226 Q HN 0.780 nan 8.270 nan 0.000 0.436 227 E N 1.037 121.276 120.200 0.066 0.000 2.051 227 E HA -0.142 4.208 4.350 0.000 0.000 0.189 227 E C 1.964 178.613 176.600 0.081 0.000 0.979 227 E CA 0.870 57.304 56.400 0.057 0.000 0.803 227 E CB -0.068 29.651 29.700 0.032 0.000 0.761 227 E HN 0.563 nan 8.360 nan 0.000 0.451 228 E N 0.889 121.144 120.200 0.092 0.000 2.085 228 E HA -0.186 4.164 4.350 0.000 0.000 0.194 228 E C 2.127 178.920 176.600 0.321 0.000 0.994 228 E CA 1.128 57.611 56.400 0.138 0.000 0.801 228 E CB 0.161 29.891 29.700 0.051 0.000 0.743 228 E HN -0.000 nan 8.360 nan 0.000 0.453 229 V N 0.718 120.811 119.914 0.298 0.000 2.407 229 V HA -0.241 3.879 4.120 0.000 0.000 0.248 229 V C 2.299 178.572 176.094 0.299 0.000 1.055 229 V CA 1.922 64.408 62.300 0.309 0.000 1.049 229 V CB -0.409 31.509 31.823 0.158 0.000 0.662 229 V HN 0.172 nan 8.190 nan 0.000 0.455 230 K N 0.527 121.039 120.400 0.186 0.000 2.057 230 K HA -0.147 4.173 4.320 0.000 0.000 0.207 230 K C 2.015 178.679 176.600 0.107 0.000 1.049 230 K CA 1.295 57.654 56.287 0.119 0.000 0.931 230 K CB -0.247 32.293 32.500 0.068 0.000 0.714 230 K HN 0.369 nan 8.250 nan 0.000 0.440 231 K N -0.780 119.668 120.400 0.081 0.000 2.442 231 K HA -0.159 4.161 4.320 0.000 0.000 0.200 231 K C 0.877 177.359 176.600 -0.198 0.000 1.045 231 K CA 1.019 57.258 56.287 -0.079 0.000 0.937 231 K CB -0.099 32.295 32.500 -0.177 0.000 0.757 231 K HN 0.169 nan 8.250 nan 0.000 0.474 232 F N 0.020 119.987 119.950 0.028 0.000 2.678 232 F HA 0.193 4.720 4.527 0.000 0.000 0.305 232 F C 0.883 176.687 175.800 0.006 0.000 1.090 232 F CA -0.366 57.646 58.000 0.020 0.000 1.272 232 F CB 0.254 39.270 39.000 0.027 0.000 1.060 232 F HN -0.175 nan 8.300 nan 0.000 0.576 233 L N 0.000 121.314 121.223 0.151 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.893 54.840 0.088 0.000 0.813 233 L CB 0.000 42.099 42.059 0.067 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502