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 3aac_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYYLGKELQK RSEELSRGFY ELVYPPVDMY EEGGYLVVVA DLAGFNKEKI DATA SEQUENCE KARVSGQNEL IIEAEREITE PGVKYLTQRP KYVRKVIRLP YNVAKDAEIS DATA SEQUENCE GKYENGVLTI RIPIAGTSVF KFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 Y N 0.474 120.772 120.300 -0.003 0.000 2.861 2 Y HA 0.494 5.058 4.550 0.022 0.000 0.091 2 Y C 1.317 177.215 175.900 -0.005 0.000 1.957 2 Y CA 1.364 59.462 58.100 -0.003 0.000 1.092 2 Y CB -2.822 35.636 38.460 -0.003 0.000 1.742 2 Y HN 3.352 nan 8.280 nan 0.000 0.314 3 Y N -1.063 119.234 120.300 -0.005 0.000 2.947 3 Y HA 0.303 4.866 4.550 0.022 0.000 0.124 3 Y C 2.252 178.147 175.900 -0.008 0.000 1.908 3 Y CA 1.218 59.313 58.100 -0.007 0.000 0.975 3 Y CB -1.670 36.785 38.460 -0.008 0.000 1.591 3 Y HN 2.800 nan 8.280 nan 0.000 0.340 4 L N 1.505 122.724 121.223 -0.007 0.000 2.187 4 L HA 0.158 4.511 4.340 0.022 0.000 0.213 4 L C 2.790 179.654 176.870 -0.010 0.000 1.100 4 L CA 3.011 57.847 54.840 -0.007 0.000 0.765 4 L CB -1.087 40.969 42.059 -0.005 0.000 0.904 4 L HN 2.162 nan 8.230 nan 0.000 0.437 5 G N -0.565 108.228 108.800 -0.013 0.000 2.422 5 G HA2 -0.165 3.809 3.960 0.022 0.000 0.218 5 G HA3 -0.165 3.809 3.960 0.022 0.000 0.218 5 G C 1.971 176.859 174.900 -0.021 0.000 1.146 5 G CA 1.984 47.073 45.100 -0.018 0.000 0.769 5 G HN 0.814 nan 8.290 nan 0.000 0.547 6 K N 0.691 121.081 120.400 -0.017 0.000 1.984 6 K HA 0.011 4.345 4.320 0.022 0.000 0.209 6 K C 2.252 178.844 176.600 -0.013 0.000 1.046 6 K CA 1.954 58.231 56.287 -0.016 0.000 0.934 6 K CB -0.848 31.645 32.500 -0.013 0.000 0.717 6 K HN 0.377 nan 8.250 nan 0.000 0.438 7 E N 0.527 120.722 120.200 -0.010 0.000 2.150 7 E HA -0.023 4.340 4.350 0.022 0.000 0.193 7 E C 2.186 178.782 176.600 -0.006 0.000 0.985 7 E CA 1.607 58.003 56.400 -0.006 0.000 0.814 7 E CB -0.651 29.047 29.700 -0.004 0.000 0.752 7 E HN 0.415 nan 8.360 nan 0.000 0.466 8 L N 0.534 121.752 121.223 -0.009 0.000 1.955 8 L HA -0.211 4.142 4.340 0.022 0.000 0.213 8 L C 2.721 179.583 176.870 -0.013 0.000 1.072 8 L CA 3.677 58.511 54.840 -0.010 0.000 0.755 8 L CB -2.353 39.698 42.059 -0.013 0.000 0.888 8 L HN 0.500 nan 8.230 nan 0.000 0.432 9 Q N -0.311 119.476 119.800 -0.022 0.000 2.197 9 Q HA -0.249 4.104 4.340 0.022 0.000 0.207 9 Q C 2.485 178.474 176.000 -0.017 0.000 0.984 9 Q CA 4.156 59.942 55.803 -0.028 0.000 0.869 9 Q CB -1.411 27.301 28.738 -0.043 0.000 0.906 9 Q HN 1.071 nan 8.270 nan 0.000 0.426 10 K N 0.792 121.185 120.400 -0.011 0.000 2.031 10 K HA 0.006 4.339 4.320 0.022 0.000 0.205 10 K C 2.177 178.779 176.600 0.004 0.000 1.049 10 K CA 1.302 57.587 56.287 -0.004 0.000 0.939 10 K CB -0.570 31.928 32.500 -0.003 0.000 0.717 10 K HN 0.663 nan 8.250 nan 0.000 0.438 11 R N 1.148 121.651 120.500 0.004 0.000 2.083 11 R HA -0.132 4.221 4.340 0.022 0.000 0.237 11 R C 2.400 178.709 176.300 0.014 0.000 1.137 11 R CA 2.262 58.367 56.100 0.010 0.000 0.951 11 R CB -0.364 29.940 30.300 0.007 0.000 0.851 11 R HN 0.570 nan 8.270 nan 0.000 0.434 12 S N -0.645 115.060 115.700 0.008 0.000 2.660 12 S HA -0.008 4.475 4.470 0.022 0.000 0.223 12 S C 1.313 175.924 174.600 0.017 0.000 0.963 12 S CA 0.289 58.495 58.200 0.011 0.000 0.932 12 S CB 0.262 63.463 63.200 0.002 0.000 0.775 12 S HN 0.436 nan 8.310 nan 0.000 0.531 13 E N 1.478 121.690 120.200 0.020 0.000 2.062 13 E HA -0.005 4.359 4.350 0.022 0.000 0.196 13 E C 1.646 178.274 176.600 0.048 0.000 0.949 13 E CA 0.442 56.857 56.400 0.026 0.000 0.889 13 E CB -0.134 29.574 29.700 0.014 0.000 0.928 13 E HN 0.477 nan 8.360 nan 0.000 0.476 14 E N 1.199 121.427 120.200 0.046 0.000 2.463 14 E HA -0.139 4.224 4.350 0.022 0.000 0.201 14 E C 1.962 178.608 176.600 0.078 0.000 1.045 14 E CA 0.493 56.931 56.400 0.063 0.000 0.872 14 E CB -0.321 29.410 29.700 0.052 0.000 0.797 14 E HN 0.379 nan 8.360 nan 0.000 0.538 15 L N -1.149 120.117 121.223 0.071 0.000 2.253 15 L HA 0.114 4.467 4.340 0.022 0.000 0.205 15 L C 2.138 179.079 176.870 0.119 0.000 1.078 15 L CA 1.228 56.118 54.840 0.083 0.000 0.805 15 L CB -0.547 41.547 42.059 0.058 0.000 0.963 15 L HN 0.181 nan 8.230 nan 0.000 0.459 16 S N -0.136 115.623 115.700 0.100 0.000 2.388 16 S HA -0.039 4.444 4.470 0.022 0.000 0.223 16 S C 2.102 176.837 174.600 0.225 0.000 1.034 16 S CA 0.322 58.588 58.200 0.110 0.000 0.963 16 S CB -0.437 62.785 63.200 0.037 0.000 0.827 16 S HN 0.470 nan 8.310 nan 0.000 0.481 17 R N 1.026 121.633 120.500 0.178 0.000 2.083 17 R HA -0.018 4.336 4.340 0.022 0.000 0.237 17 R C 2.706 179.146 176.300 0.233 0.000 1.137 17 R CA 1.387 57.606 56.100 0.198 0.000 0.951 17 R CB -1.214 29.154 30.300 0.114 0.000 0.851 17 R HN 0.606 nan 8.270 nan 0.000 0.434 18 G N 0.954 109.862 108.800 0.181 0.000 2.469 18 G HA2 -0.329 3.644 3.960 0.022 0.000 0.220 18 G HA3 -0.329 3.644 3.960 0.022 0.000 0.220 18 G C 1.273 176.272 174.900 0.165 0.000 1.136 18 G CA 0.732 45.924 45.100 0.154 0.000 0.759 18 G HN 0.355 nan 8.290 nan 0.000 0.562 19 F N 0.411 120.374 119.950 0.022 0.000 2.063 19 F HA -0.220 4.320 4.527 0.023 0.000 0.298 19 F C 2.445 178.188 175.800 -0.095 0.000 1.109 19 F CA 1.859 59.817 58.000 -0.070 0.000 1.212 19 F CB -0.201 38.711 39.000 -0.146 0.000 0.973 19 F HN 0.174 nan 8.300 nan 0.000 0.480 20 Y N 0.766 121.283 120.300 0.362 0.000 2.314 20 Y HA -0.069 4.494 4.550 0.021 0.000 0.293 20 Y C 2.297 178.242 175.900 0.075 0.000 1.129 20 Y CA 1.470 59.683 58.100 0.189 0.000 1.201 20 Y CB -0.657 37.912 38.460 0.182 0.000 0.999 20 Y HN 0.198 nan 8.280 nan 0.000 0.541 21 E N -0.378 119.951 120.200 0.215 0.000 2.401 21 E HA -0.170 4.193 4.350 0.022 0.000 0.199 21 E C 1.341 178.004 176.600 0.106 0.000 1.023 21 E CA 0.535 57.033 56.400 0.163 0.000 0.859 21 E CB -0.080 29.712 29.700 0.153 0.000 0.780 21 E HN 0.359 nan 8.360 nan 0.000 0.523 22 L N -0.274 120.969 121.223 0.034 0.000 2.116 22 L HA -0.065 4.288 4.340 0.022 0.000 0.200 22 L C 1.664 178.524 176.870 -0.016 0.000 1.084 22 L CA 0.882 55.706 54.840 -0.028 0.000 0.766 22 L CB -0.547 41.439 42.059 -0.121 0.000 0.930 22 L HN 0.009 nan 8.230 nan 0.000 0.453 23 V N -2.279 117.596 119.914 -0.065 0.000 2.743 23 V HA 0.170 4.304 4.120 0.022 0.000 0.356 23 V C -0.710 175.497 176.094 0.187 0.000 1.594 23 V CA -0.274 62.018 62.300 -0.014 0.000 1.652 23 V CB -1.876 29.865 31.823 -0.137 0.000 1.389 23 V HN 0.297 nan 8.190 nan 0.000 0.514 24 Y N 1.449 121.759 120.300 0.017 0.000 2.480 24 Y HA 0.692 5.255 4.550 0.021 0.000 0.329 24 Y C -3.035 172.854 175.900 -0.019 0.000 1.127 24 Y CA -1.906 56.223 58.100 0.048 0.000 1.037 24 Y CB 2.760 41.297 38.460 0.129 0.000 1.320 24 Y HN 0.220 nan 8.280 nan 0.000 0.446 25 P HA 0.373 nan 4.420 nan 0.000 0.280 25 P C -2.891 174.219 177.300 -0.317 0.000 1.272 25 P CA -1.878 60.658 63.100 -0.940 0.000 0.819 25 P CB 0.480 31.646 31.700 -0.889 0.000 1.122 26 P HA 0.077 nan 4.420 nan 0.000 0.271 26 P C -0.751 176.501 177.300 -0.080 0.000 1.220 26 P CA 0.358 63.419 63.100 -0.065 0.000 0.768 26 P CB 0.460 32.160 31.700 0.001 0.000 0.848 27 V N 4.075 123.957 119.914 -0.053 0.000 2.555 27 V HA 0.313 4.447 4.120 0.022 0.000 0.302 27 V C -0.234 175.857 176.094 -0.006 0.000 1.038 27 V CA -0.359 61.914 62.300 -0.044 0.000 0.887 27 V CB 2.061 33.848 31.823 -0.059 0.000 0.991 27 V HN 0.462 nan 8.190 nan 0.000 0.434 28 D N 4.214 124.624 120.400 0.017 0.000 2.256 28 D HA 0.597 5.250 4.640 0.022 0.000 0.246 28 D C -0.492 175.839 176.300 0.052 0.000 1.042 28 D CA -0.156 53.884 54.000 0.066 0.000 0.841 28 D CB 2.029 42.903 40.800 0.124 0.000 1.223 28 D HN 0.482 nan 8.370 nan 0.000 0.470 29 M N 3.377 123.015 119.600 0.063 0.000 2.213 29 M HA 0.412 4.905 4.480 0.022 0.000 0.286 29 M C -1.939 174.407 176.300 0.076 0.000 1.008 29 M CA -0.600 54.692 55.300 -0.013 0.000 0.937 29 M CB 1.179 33.761 32.600 -0.031 0.000 1.600 29 M HN 0.492 nan 8.290 nan 0.000 0.450 30 Y N 1.000 121.319 120.300 0.032 0.000 2.876 30 Y HA 0.812 5.377 4.550 0.025 0.000 0.317 30 Y C -1.467 174.474 175.900 0.068 0.000 1.369 30 Y CA -1.105 57.020 58.100 0.042 0.000 1.101 30 Y CB 0.948 39.428 38.460 0.033 0.000 1.346 30 Y HN 0.669 nan 8.280 nan 0.000 0.505 31 E N 0.953 121.352 120.200 0.331 0.000 2.263 31 E HA 0.439 4.802 4.350 0.022 0.000 0.268 31 E C -1.850 174.915 176.600 0.275 0.000 0.884 31 E CA -0.610 55.926 56.400 0.226 0.000 0.766 31 E CB 2.140 31.958 29.700 0.197 0.000 1.196 31 E HN 0.775 nan 8.360 nan 0.000 0.416 32 E N 2.458 122.803 120.200 0.243 0.000 2.363 32 E HA 0.383 4.746 4.350 0.022 0.000 0.281 32 E C -0.267 176.451 176.600 0.197 0.000 0.953 32 E CA -0.062 56.464 56.400 0.208 0.000 0.778 32 E CB 1.349 31.196 29.700 0.244 0.000 1.220 32 E HN 0.786 nan 8.360 nan 0.000 0.431 33 G N 1.967 110.850 108.800 0.138 0.000 2.283 33 G HA2 -0.256 3.717 3.960 0.022 0.000 0.280 33 G HA3 -0.256 3.717 3.960 0.022 0.000 0.280 33 G C 0.923 175.832 174.900 0.015 0.000 1.029 33 G CA 1.049 46.228 45.100 0.132 0.000 0.840 33 G HN 1.503 nan 8.290 nan 0.000 0.505 34 G N -2.412 106.351 108.800 -0.062 0.000 2.189 34 G HA2 -0.305 3.668 3.960 0.022 0.000 0.267 34 G HA3 -0.305 3.668 3.960 0.022 0.000 0.267 34 G C 0.264 174.969 174.900 -0.324 0.000 0.975 34 G CA 0.921 45.883 45.100 -0.229 0.000 0.644 34 G HN 1.296 nan 8.290 nan 0.000 0.537 35 Y N -0.595 119.690 120.300 -0.025 0.000 2.353 35 Y HA 0.585 5.147 4.550 0.019 0.000 0.340 35 Y C 0.577 176.450 175.900 -0.044 0.000 0.972 35 Y CA -1.186 56.893 58.100 -0.035 0.000 1.157 35 Y CB 1.415 39.860 38.460 -0.025 0.000 1.157 35 Y HN 0.132 nan 8.280 nan 0.000 0.495 36 L N 5.570 126.845 121.223 0.087 0.000 2.530 36 L HA 0.249 4.602 4.340 0.022 0.000 0.273 36 L C -0.625 176.220 176.870 -0.042 0.000 1.141 36 L CA 0.238 55.102 54.840 0.040 0.000 0.905 36 L CB -0.208 41.894 42.059 0.071 0.000 1.202 36 L HN 0.381 nan 8.230 nan 0.000 0.473 37 V N 5.844 125.624 119.914 -0.223 0.000 2.513 37 V HA 0.558 4.691 4.120 0.022 0.000 0.299 37 V C -0.310 175.550 176.094 -0.390 0.000 1.035 37 V CA -0.747 61.326 62.300 -0.378 0.000 0.889 37 V CB 1.929 33.329 31.823 -0.704 0.000 0.988 37 V HN 0.412 nan 8.190 nan 0.000 0.440 38 V N 5.022 124.801 119.914 -0.226 0.000 2.483 38 V HA 0.525 4.658 4.120 0.022 0.000 0.297 38 V C -0.473 175.567 176.094 -0.091 0.000 1.027 38 V CA -0.494 61.720 62.300 -0.144 0.000 0.855 38 V CB 2.116 33.883 31.823 -0.093 0.000 0.995 38 V HN 0.626 nan 8.190 nan 0.000 0.424 39 V N 3.751 123.638 119.914 -0.045 0.000 2.555 39 V HA 0.937 5.071 4.120 0.022 0.000 0.302 39 V C 0.104 176.191 176.094 -0.013 0.000 1.038 39 V CA -0.401 61.899 62.300 0.001 0.000 0.887 39 V CB 1.789 33.653 31.823 0.067 0.000 0.991 39 V HN 1.018 nan 8.190 nan 0.000 0.434 40 A N 2.608 125.415 122.820 -0.022 0.000 2.455 40 A HA 0.685 5.018 4.320 0.022 0.000 0.300 40 A C -1.112 176.442 177.584 -0.050 0.000 1.040 40 A CA -0.668 51.329 52.037 -0.066 0.000 0.697 40 A CB 1.284 20.213 19.000 -0.118 0.000 1.265 40 A HN 0.707 nan 8.150 nan 0.000 0.407 41 D N 2.382 122.731 120.400 -0.085 0.000 2.435 41 D HA 0.288 4.941 4.640 0.022 0.000 0.230 41 D C -0.511 175.725 176.300 -0.106 0.000 1.215 41 D CA 0.455 54.430 54.000 -0.041 0.000 0.947 41 D CB 0.987 41.784 40.800 -0.005 0.000 1.048 41 D HN 0.294 nan 8.370 nan 0.000 0.512 42 L N 2.301 123.550 121.223 0.044 0.000 2.892 42 L HA 0.386 4.739 4.340 0.022 0.000 0.251 42 L C -0.001 177.161 176.870 0.488 0.000 1.339 42 L CA -0.563 54.327 54.840 0.083 0.000 0.900 42 L CB 0.335 42.315 42.059 -0.131 0.000 1.246 42 L HN 0.171 nan 8.230 nan 0.000 0.524 43 A N 0.495 123.613 122.820 0.497 0.000 2.445 43 A HA 0.523 4.856 4.320 0.022 0.000 0.242 43 A C 1.268 179.127 177.584 0.458 0.000 1.075 43 A CA 0.382 52.680 52.037 0.435 0.000 0.777 43 A CB -0.182 18.968 19.000 0.251 0.000 1.013 43 A HN 1.400 nan 8.150 nan 0.000 0.493 44 G N 0.012 108.997 108.800 0.308 0.000 2.298 44 G HA2 -0.168 3.805 3.960 0.022 0.000 0.287 44 G HA3 -0.168 3.805 3.960 0.022 0.000 0.287 44 G C -0.406 174.400 174.900 -0.156 0.000 1.075 44 G CA 0.468 45.605 45.100 0.062 0.000 0.960 44 G HN 0.713 nan 8.290 nan 0.000 0.502 45 F N -0.515 119.545 119.950 0.184 0.000 2.588 45 F HA 0.486 5.027 4.527 0.024 0.000 0.314 45 F C 0.354 176.192 175.800 0.064 0.000 1.069 45 F CA -1.200 56.838 58.000 0.065 0.000 0.931 45 F CB 1.650 40.619 39.000 -0.051 0.000 1.260 45 F HN 0.074 nan 8.300 nan 0.000 0.465 46 N N 2.401 121.217 118.700 0.194 0.000 2.422 46 N HA 0.059 4.812 4.740 0.022 0.000 0.264 46 N C 0.778 176.331 175.510 0.071 0.000 1.063 46 N CA -0.112 53.015 53.050 0.129 0.000 0.959 46 N CB 1.137 39.678 38.487 0.090 0.000 1.087 46 N HN 0.834 nan 8.380 nan 0.000 0.483 47 K N 2.718 123.154 120.400 0.060 0.000 2.360 47 K HA -0.059 4.274 4.320 0.022 0.000 0.201 47 K C 0.653 177.245 176.600 -0.014 0.000 1.046 47 K CA 1.021 57.290 56.287 -0.029 0.000 0.945 47 K CB 0.235 32.781 32.500 0.077 0.000 0.750 47 K HN 0.455 nan 8.250 nan 0.000 0.464 48 E N 1.279 121.492 120.200 0.023 0.000 2.511 48 E HA -0.017 4.346 4.350 0.022 0.000 0.196 48 E C 0.165 176.777 176.600 0.020 0.000 1.066 48 E CA 0.593 57.006 56.400 0.021 0.000 0.871 48 E CB 0.312 30.031 29.700 0.032 0.000 0.863 48 E HN 0.434 nan 8.360 nan 0.000 0.520 49 K N 0.249 120.660 120.400 0.018 0.000 2.676 49 K HA 0.328 4.661 4.320 0.022 0.000 0.205 49 K C 0.003 176.592 176.600 -0.018 0.000 1.084 49 K CA -0.046 56.262 56.287 0.034 0.000 1.057 49 K CB 1.114 33.670 32.500 0.092 0.000 0.791 49 K HN -0.062 nan 8.250 nan 0.000 0.484 50 I N 2.355 122.877 120.570 -0.079 0.000 2.420 50 I HA 0.199 4.383 4.170 0.022 0.000 0.282 50 I C -0.647 175.404 176.117 -0.110 0.000 1.019 50 I CA -0.785 60.419 61.300 -0.160 0.000 1.130 50 I CB 1.239 39.070 38.000 -0.282 0.000 1.262 50 I HN 0.000 nan 8.210 nan 0.000 0.454 51 K N 5.676 126.022 120.400 -0.091 0.000 2.259 51 K HA 0.888 5.222 4.320 0.022 0.000 0.249 51 K C -1.226 175.333 176.600 -0.069 0.000 0.942 51 K CA -0.543 55.709 56.287 -0.058 0.000 0.816 51 K CB 2.317 34.803 32.500 -0.023 0.000 1.155 51 K HN 0.562 nan 8.250 nan 0.000 0.428 52 A N 4.448 127.236 122.820 -0.052 0.000 2.363 52 A HA 0.466 4.800 4.320 0.022 0.000 0.296 52 A C -0.885 176.681 177.584 -0.029 0.000 1.237 52 A CA -0.948 51.058 52.037 -0.050 0.000 0.773 52 A CB 0.527 19.494 19.000 -0.054 0.000 1.153 52 A HN 0.840 nan 8.150 nan 0.000 0.473 53 R N 0.702 121.187 120.500 -0.024 0.000 2.596 53 R HA 0.676 5.029 4.340 0.022 0.000 0.267 53 R C -1.006 175.285 176.300 -0.014 0.000 1.026 53 R CA -0.748 55.344 56.100 -0.013 0.000 1.087 53 R CB 1.662 31.959 30.300 -0.006 0.000 1.132 53 R HN 0.344 nan 8.270 nan 0.000 0.531 54 V N 1.225 121.134 119.914 -0.009 0.000 2.380 54 V HA 0.123 4.256 4.120 0.022 0.000 0.286 54 V C -0.135 175.956 176.094 -0.006 0.000 1.015 54 V CA -0.613 61.683 62.300 -0.007 0.000 0.834 54 V CB 1.412 33.233 31.823 -0.004 0.000 1.009 54 V HN 0.781 nan 8.190 nan 0.000 0.428 55 S N 4.202 119.898 115.700 -0.006 0.000 2.481 55 S HA 0.445 4.929 4.470 0.022 0.000 0.276 55 S C 1.219 175.816 174.600 -0.005 0.000 1.247 55 S CA 0.485 58.682 58.200 -0.005 0.000 1.053 55 S CB 0.335 63.532 63.200 -0.005 0.000 0.925 55 S HN 1.841 nan 8.310 nan 0.000 0.491 56 G N 4.682 113.478 108.800 -0.006 0.000 2.396 56 G HA2 -0.303 3.670 3.960 0.022 0.000 0.288 56 G HA3 -0.303 3.670 3.960 0.022 0.000 0.288 56 G C 0.485 175.383 174.900 -0.003 0.000 0.926 56 G CA 1.118 46.215 45.100 -0.006 0.000 1.211 56 G HN 1.117 nan 8.290 nan 0.000 0.496 57 Q N -2.179 117.620 119.800 -0.002 0.000 2.281 57 Q HA -0.321 4.032 4.340 0.022 0.000 0.148 57 Q C 1.528 177.534 176.000 0.010 0.000 1.069 57 Q CA 2.153 57.959 55.803 0.005 0.000 1.297 57 Q CB -1.356 27.385 28.738 0.005 0.000 1.268 57 Q HN 0.683 nan 8.270 nan 0.000 0.952 58 N N -0.011 118.692 118.700 0.004 0.000 2.482 58 N HA 0.006 4.759 4.740 0.022 0.000 0.179 58 N C -0.430 175.077 175.510 -0.004 0.000 1.039 58 N CA 0.120 53.171 53.050 0.002 0.000 0.884 58 N CB 0.568 39.052 38.487 -0.005 0.000 1.113 58 N HN 0.205 nan 8.380 nan 0.000 0.440 59 E N 1.588 121.784 120.200 -0.007 0.000 2.115 59 E HA 0.126 4.490 4.350 0.022 0.000 0.282 59 E C -1.065 175.527 176.600 -0.013 0.000 0.987 59 E CA -0.489 55.903 56.400 -0.012 0.000 0.797 59 E CB 1.802 31.495 29.700 -0.012 0.000 1.086 59 E HN 0.130 nan 8.360 nan 0.000 0.397 60 L N 5.402 126.614 121.223 -0.019 0.000 2.305 60 L HA 0.386 4.739 4.340 0.022 0.000 0.281 60 L C -1.030 175.820 176.870 -0.034 0.000 1.085 60 L CA 0.133 54.958 54.840 -0.025 0.000 0.813 60 L CB 0.467 42.509 42.059 -0.029 0.000 1.157 60 L HN 0.476 nan 8.230 nan 0.000 0.436 61 I N 6.750 127.298 120.570 -0.037 0.000 2.468 61 I HA 0.350 4.534 4.170 0.022 0.000 0.285 61 I C -0.700 175.378 176.117 -0.065 0.000 1.039 61 I CA -0.402 60.871 61.300 -0.045 0.000 1.074 61 I CB 1.614 39.598 38.000 -0.027 0.000 1.228 61 I HN 0.517 nan 8.210 nan 0.000 0.436 62 I N 5.794 126.307 120.570 -0.094 0.000 2.353 62 I HA 0.348 4.531 4.170 0.022 0.000 0.293 62 I C 0.006 176.020 176.117 -0.172 0.000 0.992 62 I CA -0.185 61.035 61.300 -0.133 0.000 1.268 62 I CB 1.395 39.299 38.000 -0.160 0.000 1.387 62 I HN 0.598 nan 8.210 nan 0.000 0.478 63 E N 5.423 125.517 120.200 -0.178 0.000 2.256 63 E HA 0.801 5.164 4.350 0.022 0.000 0.268 63 E C -1.679 174.776 176.600 -0.242 0.000 0.877 63 E CA -0.689 55.585 56.400 -0.211 0.000 0.757 63 E CB 2.147 31.807 29.700 -0.067 0.000 1.183 63 E HN 0.735 nan 8.360 nan 0.000 0.418 64 A N 3.778 126.390 122.820 -0.347 0.000 2.587 64 A HA 0.684 5.017 4.320 0.022 0.000 0.293 64 A C -1.460 176.099 177.584 -0.043 0.000 1.087 64 A CA -0.648 51.220 52.037 -0.282 0.000 0.692 64 A CB 1.955 20.537 19.000 -0.696 0.000 1.291 64 A HN 0.658 nan 8.150 nan 0.000 0.407 65 E N 0.687 121.026 120.200 0.232 0.000 2.354 65 E HA 0.606 4.969 4.350 0.022 0.000 0.283 65 E C -1.215 175.611 176.600 0.376 0.000 0.938 65 E CA -0.653 55.983 56.400 0.393 0.000 0.777 65 E CB 1.662 31.588 29.700 0.377 0.000 1.222 65 E HN 0.944 nan 8.360 nan 0.000 0.423 66 R N 1.936 122.604 120.500 0.280 0.000 2.781 66 R HA 0.615 4.968 4.340 0.022 0.000 0.269 66 R C -1.186 175.134 176.300 0.034 0.000 1.025 66 R CA -1.007 55.140 56.100 0.077 0.000 0.914 66 R CB 1.388 31.570 30.300 -0.197 0.000 1.236 66 R HN 0.379 nan 8.270 nan 0.000 0.465 67 E N 0.755 120.949 120.200 -0.010 0.000 2.221 67 E HA 0.463 4.827 4.350 0.022 0.000 0.268 67 E C -1.031 175.542 176.600 -0.046 0.000 0.933 67 E CA -0.959 55.434 56.400 -0.011 0.000 0.809 67 E CB 1.415 31.115 29.700 0.001 0.000 1.190 67 E HN 0.500 nan 8.360 nan 0.000 0.406 68 I N 3.016 123.564 120.570 -0.035 0.000 2.389 68 I HA 0.174 4.358 4.170 0.022 0.000 0.288 68 I C -0.028 176.070 176.117 -0.031 0.000 0.999 68 I CA -0.703 60.569 61.300 -0.047 0.000 1.129 68 I CB 1.003 38.974 38.000 -0.048 0.000 1.288 68 I HN 0.640 nan 8.210 nan 0.000 0.444 69 T N 2.890 117.426 114.554 -0.031 0.000 2.933 69 T HA 0.183 4.546 4.350 0.022 0.000 0.263 69 T C 0.329 175.018 174.700 -0.018 0.000 0.925 69 T CA -0.557 61.530 62.100 -0.021 0.000 1.156 69 T CB -0.692 68.165 68.868 -0.018 0.000 0.916 69 T HN 0.641 nan 8.240 nan 0.000 0.601 70 E N 3.101 123.291 120.200 -0.016 0.000 2.261 70 E HA 0.317 4.680 4.350 0.022 0.000 0.239 70 E C -2.091 174.501 176.600 -0.015 0.000 0.991 70 E CA -1.902 54.489 56.400 -0.015 0.000 0.847 70 E CB 0.456 30.146 29.700 -0.017 0.000 1.223 70 E HN 0.400 nan 8.360 nan 0.000 0.446 71 P HA 0.149 nan 4.420 nan 0.000 0.198 71 P C 0.145 177.435 177.300 -0.017 0.000 1.020 71 P CA 0.283 63.378 63.100 -0.010 0.000 0.835 71 P CB 0.126 31.824 31.700 -0.002 0.000 0.659 72 G N -2.193 106.599 108.800 -0.013 0.000 2.429 72 G HA2 0.414 4.387 3.960 0.022 0.000 0.300 72 G HA3 0.414 4.387 3.960 0.022 0.000 0.300 72 G C -1.735 173.165 174.900 0.000 0.000 1.598 72 G CA -0.672 44.410 45.100 -0.030 0.000 0.863 72 G HN 0.170 nan 8.290 nan 0.000 0.614 73 V N 1.485 121.401 119.914 0.004 0.000 2.509 73 V HA 0.403 4.536 4.120 0.022 0.000 0.284 73 V C 0.646 176.612 176.094 -0.213 0.000 1.047 73 V CA -0.711 61.510 62.300 -0.133 0.000 0.952 73 V CB 1.375 33.069 31.823 -0.215 0.000 0.988 73 V HN 0.713 nan 8.190 nan 0.000 0.469 74 K N 2.890 123.134 120.400 -0.261 0.000 2.258 74 K HA 0.328 4.661 4.320 0.022 0.000 0.264 74 K C -0.555 175.773 176.600 -0.453 0.000 1.007 74 K CA 0.190 56.356 56.287 -0.202 0.000 0.941 74 K CB 0.758 33.184 32.500 -0.123 0.000 0.966 74 K HN 0.675 nan 8.250 nan 0.000 0.480 75 Y N 0.068 120.360 120.300 -0.013 0.000 2.619 75 Y HA 0.254 4.817 4.550 0.022 0.000 0.273 75 Y C -0.052 175.839 175.900 -0.016 0.000 1.175 75 Y CA -0.360 57.732 58.100 -0.013 0.000 1.157 75 Y CB 0.914 39.366 38.460 -0.014 0.000 1.329 75 Y HN 0.235 nan 8.280 nan 0.000 0.503 76 L N 0.943 122.246 121.223 0.133 0.000 2.410 76 L HA 0.550 4.904 4.340 0.022 0.000 0.270 76 L C -0.816 176.070 176.870 0.026 0.000 0.983 76 L CA -0.490 54.386 54.840 0.060 0.000 0.822 76 L CB 2.285 44.371 42.059 0.045 0.000 1.285 76 L HN 0.064 nan 8.230 nan 0.000 0.409 77 T N -1.470 113.092 114.554 0.014 0.000 3.305 77 T HA 0.329 4.692 4.350 0.022 0.000 0.348 77 T C 0.056 174.766 174.700 0.017 0.000 1.394 77 T CA -0.636 61.467 62.100 0.005 0.000 1.549 77 T CB 0.922 69.793 68.868 0.006 0.000 0.962 77 T HN 0.612 nan 8.240 nan 0.000 0.609 78 Q N 0.773 120.564 119.800 -0.015 0.000 2.394 78 Q HA 0.211 4.565 4.340 0.022 0.000 0.218 78 Q C 0.580 176.529 176.000 -0.086 0.000 0.907 78 Q CA 0.023 55.831 55.803 0.008 0.000 0.919 78 Q CB 0.531 29.213 28.738 -0.093 0.000 1.051 78 Q HN 0.539 nan 8.270 nan 0.000 0.538 79 R N 2.579 122.985 120.500 -0.156 0.000 2.446 79 R HA 0.084 4.437 4.340 0.022 0.000 0.314 79 R C -2.410 173.826 176.300 -0.107 0.000 1.003 79 R CA -1.265 54.713 56.100 -0.202 0.000 1.018 79 R CB -0.269 29.925 30.300 -0.177 0.000 0.945 79 R HN 0.010 nan 8.270 nan 0.000 0.419 80 P HA 0.004 nan 4.420 nan 0.000 0.269 80 P C -0.209 177.142 177.300 0.085 0.000 1.209 80 P CA 0.011 63.120 63.100 0.015 0.000 0.776 80 P CB 0.834 32.528 31.700 -0.011 0.000 0.876 81 K N 1.215 121.701 120.400 0.142 0.000 2.262 81 K HA 0.049 4.382 4.320 0.022 0.000 0.200 81 K C 0.082 176.879 176.600 0.328 0.000 1.058 81 K CA 0.714 57.108 56.287 0.179 0.000 0.974 81 K CB 0.155 32.733 32.500 0.130 0.000 0.910 81 K HN 0.405 nan 8.250 nan 0.000 0.484 82 Y N 1.596 121.995 120.300 0.164 0.000 2.345 82 Y HA 0.309 4.868 4.550 0.015 0.000 0.331 82 Y C -1.153 174.830 175.900 0.139 0.000 0.959 82 Y CA -1.163 57.026 58.100 0.148 0.000 1.204 82 Y CB 1.016 39.530 38.460 0.091 0.000 1.135 82 Y HN -0.340 nan 8.280 nan 0.000 0.477 83 V N 7.736 127.379 119.914 -0.451 0.000 2.398 83 V HA 0.564 4.697 4.120 0.022 0.000 0.286 83 V C -0.482 175.213 176.094 -0.666 0.000 1.026 83 V CA -0.778 61.293 62.300 -0.381 0.000 0.868 83 V CB 1.501 33.201 31.823 -0.205 0.000 0.982 83 V HN 0.726 nan 8.190 nan 0.000 0.443 84 R N 3.715 123.961 120.500 -0.423 0.000 2.631 84 R HA 0.436 4.789 4.340 0.022 0.000 0.289 84 R C -1.087 175.132 176.300 -0.135 0.000 1.303 84 R CA -0.728 55.199 56.100 -0.288 0.000 0.989 84 R CB 1.184 31.358 30.300 -0.209 0.000 1.208 84 R HN 0.679 nan 8.270 nan 0.000 0.461 85 K N 2.819 123.141 120.400 -0.131 0.000 2.185 85 K HA 0.372 4.706 4.320 0.022 0.000 0.269 85 K C -1.179 175.379 176.600 -0.070 0.000 0.987 85 K CA -0.498 55.734 56.287 -0.091 0.000 0.865 85 K CB 1.847 34.281 32.500 -0.111 0.000 1.090 85 K HN 0.240 nan 8.250 nan 0.000 0.450 86 V N 6.516 126.400 119.914 -0.049 0.000 2.370 86 V HA 0.435 4.568 4.120 0.022 0.000 0.283 86 V C -0.311 175.760 176.094 -0.038 0.000 1.023 86 V CA -0.638 61.640 62.300 -0.038 0.000 0.857 86 V CB 1.015 32.824 31.823 -0.024 0.000 0.985 86 V HN 0.690 nan 8.190 nan 0.000 0.443 87 I N 5.089 125.636 120.570 -0.039 0.000 2.389 87 I HA 0.507 4.691 4.170 0.022 0.000 0.288 87 I C 0.197 176.295 176.117 -0.032 0.000 0.999 87 I CA -0.654 60.624 61.300 -0.037 0.000 1.129 87 I CB 1.774 39.749 38.000 -0.042 0.000 1.288 87 I HN 0.556 nan 8.210 nan 0.000 0.444 88 R N 6.406 126.887 120.500 -0.032 0.000 2.490 88 R HA 0.534 4.887 4.340 0.022 0.000 0.280 88 R C -1.236 175.041 176.300 -0.038 0.000 1.077 88 R CA -0.202 55.879 56.100 -0.033 0.000 1.065 88 R CB 0.712 30.990 30.300 -0.035 0.000 1.003 88 R HN 0.594 nan 8.270 nan 0.000 0.470 89 L N 6.292 127.494 121.223 -0.035 0.000 2.317 89 L HA 0.386 4.739 4.340 0.022 0.000 0.281 89 L C -1.574 175.240 176.870 -0.093 0.000 1.024 89 L CA -2.339 52.480 54.840 -0.035 0.000 0.810 89 L CB 2.039 44.105 42.059 0.011 0.000 1.240 89 L HN 0.638 nan 8.230 nan 0.000 0.427 90 P HA -0.032 nan 4.420 nan 0.000 0.236 90 P C -1.056 175.806 177.300 -0.729 0.000 1.172 90 P CA 1.197 64.017 63.100 -0.467 0.000 0.759 90 P CB 0.075 31.409 31.700 -0.610 0.000 0.843 91 Y N -2.470 117.820 120.300 -0.016 0.000 2.677 91 Y HA 0.322 4.884 4.550 0.020 0.000 0.334 91 Y C 0.410 176.299 175.900 -0.018 0.000 1.154 91 Y CA -1.250 56.840 58.100 -0.017 0.000 1.070 91 Y CB 0.730 39.177 38.460 -0.021 0.000 1.294 91 Y HN -0.394 nan 8.280 nan 0.000 0.475 92 N N 0.878 119.677 118.700 0.165 0.000 2.645 92 N HA 0.330 5.083 4.740 0.022 0.000 0.233 92 N C -1.291 174.253 175.510 0.057 0.000 1.058 92 N CA -0.231 52.865 53.050 0.077 0.000 0.942 92 N CB 0.830 39.346 38.487 0.047 0.000 1.210 92 N HN 0.208 nan 8.380 nan 0.000 0.512 93 V N 2.051 121.995 119.914 0.051 0.000 2.673 93 V HA 0.025 4.159 4.120 0.022 0.000 0.303 93 V C 1.028 177.124 176.094 0.004 0.000 1.046 93 V CA -0.391 61.923 62.300 0.022 0.000 1.126 93 V CB 0.564 32.400 31.823 0.022 0.000 0.934 93 V HN 0.567 nan 8.190 nan 0.000 0.487 94 A N 4.717 127.531 122.820 -0.009 0.000 2.483 94 A HA 0.186 4.519 4.320 0.022 0.000 0.238 94 A C 1.206 178.781 177.584 -0.014 0.000 1.070 94 A CA -0.146 51.882 52.037 -0.015 0.000 0.770 94 A CB -0.012 18.975 19.000 -0.023 0.000 1.008 94 A HN 0.940 nan 8.150 nan 0.000 0.497 95 K N 0.461 120.850 120.400 -0.019 0.000 2.515 95 K HA -0.077 4.256 4.320 0.022 0.000 0.196 95 K C -0.052 176.533 176.600 -0.025 0.000 1.038 95 K CA 1.069 57.342 56.287 -0.022 0.000 0.967 95 K CB 0.061 32.542 32.500 -0.031 0.000 0.780 95 K HN 0.613 nan 8.250 nan 0.000 0.483 96 D N 1.170 121.557 120.400 -0.022 0.000 2.349 96 D HA 0.024 4.678 4.640 0.022 0.000 0.224 96 D C -0.016 176.282 176.300 -0.005 0.000 1.029 96 D CA 0.146 54.135 54.000 -0.017 0.000 0.879 96 D CB -0.110 40.680 40.800 -0.016 0.000 0.906 96 D HN 0.124 nan 8.370 nan 0.000 0.528 97 A N 1.938 124.756 122.820 -0.004 0.000 2.550 97 A HA -0.132 4.201 4.320 0.022 0.000 0.273 97 A C 0.721 178.313 177.584 0.014 0.000 1.017 97 A CA 0.326 52.366 52.037 0.004 0.000 0.910 97 A CB -0.620 18.382 19.000 0.004 0.000 0.891 97 A HN 0.300 nan 8.150 nan 0.000 0.507 98 E N 3.919 124.134 120.200 0.024 0.000 2.232 98 E HA 0.322 4.685 4.350 0.022 0.000 0.296 98 E C -0.287 176.338 176.600 0.041 0.000 1.372 98 E CA -0.788 55.633 56.400 0.035 0.000 1.527 98 E CB 0.067 29.794 29.700 0.045 0.000 1.424 98 E HN 0.510 nan 8.360 nan 0.000 0.485 99 I N 2.786 123.373 120.570 0.028 0.000 2.741 99 I HA -0.055 4.128 4.170 0.022 0.000 0.288 99 I C 0.828 176.955 176.117 0.017 0.000 1.192 99 I CA 0.461 61.774 61.300 0.022 0.000 1.426 99 I CB -0.376 37.629 38.000 0.008 0.000 1.367 99 I HN 0.516 nan 8.210 nan 0.000 0.563 100 S N 4.725 120.432 115.700 0.011 0.000 2.806 100 S HA 1.016 5.499 4.470 0.022 0.000 0.315 100 S C -0.140 174.452 174.600 -0.014 0.000 1.127 100 S CA -0.168 58.032 58.200 -0.001 0.000 0.918 100 S CB 2.667 65.863 63.200 -0.007 0.000 1.240 100 S HN 1.066 nan 8.310 nan 0.000 0.552 101 G N -0.225 108.567 108.800 -0.013 0.000 2.321 101 G HA2 0.468 4.441 3.960 0.022 0.000 0.298 101 G HA3 0.468 4.441 3.960 0.022 0.000 0.298 101 G C -2.037 172.871 174.900 0.014 0.000 1.385 101 G CA -0.523 44.572 45.100 -0.009 0.000 0.856 101 G HN 1.013 nan 8.290 nan 0.000 0.584 102 K N -1.613 118.807 120.400 0.033 0.000 2.466 102 K HA 0.795 5.128 4.320 0.022 0.000 0.260 102 K C -2.002 174.686 176.600 0.147 0.000 1.011 102 K CA -1.197 55.130 56.287 0.067 0.000 0.871 102 K CB 2.771 35.291 32.500 0.033 0.000 1.404 102 K HN 0.793 nan 8.250 nan 0.000 0.450 103 Y N 0.800 121.098 120.300 -0.002 0.000 2.333 103 Y HA 0.364 4.930 4.550 0.027 0.000 0.324 103 Y C -1.731 174.178 175.900 0.015 0.000 1.033 103 Y CA -0.518 57.586 58.100 0.006 0.000 1.224 103 Y CB 1.707 40.175 38.460 0.014 0.000 1.120 103 Y HN 0.770 nan 8.280 nan 0.000 0.457 104 E N 4.663 124.658 120.200 -0.341 0.000 2.275 104 E HA 0.239 4.602 4.350 0.022 0.000 0.270 104 E C -0.593 175.804 176.600 -0.339 0.000 0.882 104 E CA -0.971 55.246 56.400 -0.306 0.000 0.758 104 E CB 1.653 31.277 29.700 -0.126 0.000 1.195 104 E HN 0.708 nan 8.360 nan 0.000 0.419 105 N N 2.118 120.635 118.700 -0.306 0.000 2.716 105 N HA -0.312 4.441 4.740 0.022 0.000 0.250 105 N C 0.620 176.019 175.510 -0.183 0.000 1.033 105 N CA 0.931 53.865 53.050 -0.193 0.000 0.727 105 N CB -0.692 37.734 38.487 -0.103 0.000 0.950 105 N HN 1.038 nan 8.380 nan 0.000 0.541 106 G N -1.938 106.658 108.800 -0.340 0.000 2.253 106 G HA2 -0.316 3.658 3.960 0.022 0.000 0.251 106 G HA3 -0.316 3.658 3.960 0.022 0.000 0.251 106 G C 0.071 175.020 174.900 0.081 0.000 0.998 106 G CA 0.338 45.405 45.100 -0.054 0.000 0.621 106 G HN 0.471 nan 8.290 nan 0.000 0.524 107 V N 1.966 121.841 119.914 -0.065 0.000 2.461 107 V HA 0.630 4.763 4.120 0.022 0.000 0.275 107 V C 0.415 176.614 176.094 0.176 0.000 1.047 107 V CA -0.353 61.980 62.300 0.055 0.000 0.955 107 V CB 1.482 33.309 31.823 0.007 0.000 0.988 107 V HN 0.513 nan 8.190 nan 0.000 0.471 108 L N 5.758 127.122 121.223 0.235 0.000 2.275 108 L HA 0.649 5.003 4.340 0.022 0.000 0.288 108 L C 0.138 177.048 176.870 0.065 0.000 1.046 108 L CA 0.769 55.730 54.840 0.201 0.000 0.805 108 L CB 1.652 43.756 42.059 0.075 0.000 1.193 108 L HN 0.701 nan 8.230 nan 0.000 0.426 109 T N 6.992 121.576 114.554 0.050 0.000 2.812 109 T HA 0.602 4.965 4.350 0.022 0.000 0.282 109 T C -0.482 174.209 174.700 -0.015 0.000 0.990 109 T CA -0.256 61.847 62.100 0.005 0.000 0.960 109 T CB 1.020 69.891 68.868 0.006 0.000 0.948 109 T HN 0.647 nan 8.240 nan 0.000 0.438 110 I N 0.727 121.272 120.570 -0.042 0.000 2.646 110 I HA 0.806 4.990 4.170 0.022 0.000 0.299 110 I C -1.004 175.079 176.117 -0.057 0.000 1.036 110 I CA -1.209 60.065 61.300 -0.043 0.000 1.074 110 I CB 2.069 40.045 38.000 -0.041 0.000 1.258 110 I HN 0.409 nan 8.210 nan 0.000 0.430 111 R N 6.008 126.484 120.500 -0.039 0.000 2.599 111 R HA 0.720 5.073 4.340 0.022 0.000 0.295 111 R C -1.299 175.036 176.300 0.058 0.000 0.963 111 R CA -0.717 55.373 56.100 -0.016 0.000 0.883 111 R CB 2.502 32.746 30.300 -0.094 0.000 1.171 111 R HN 0.637 nan 8.270 nan 0.000 0.450 112 I N 3.688 124.322 120.570 0.106 0.000 2.418 112 I HA 0.411 4.595 4.170 0.022 0.000 0.287 112 I C -2.393 173.805 176.117 0.135 0.000 1.008 112 I CA -2.444 58.916 61.300 0.100 0.000 1.104 112 I CB 2.060 40.087 38.000 0.046 0.000 1.264 112 I HN 0.279 nan 8.210 nan 0.000 0.438 113 P HA 0.577 nan 4.420 nan 0.000 0.284 113 P C -0.799 176.394 177.300 -0.178 0.000 1.292 113 P CA -0.611 62.401 63.100 -0.147 0.000 0.800 113 P CB 1.182 32.833 31.700 -0.082 0.000 1.188 114 I N -0.854 119.553 120.570 -0.272 0.000 2.588 114 I HA 0.502 4.686 4.170 0.022 0.000 0.278 114 I C -0.091 175.903 176.117 -0.205 0.000 1.144 114 I CA -0.235 60.930 61.300 -0.224 0.000 1.074 114 I CB 1.217 39.037 38.000 -0.301 0.000 1.235 114 I HN 0.324 nan 8.210 nan 0.000 0.472 115 A N 4.045 126.779 122.820 -0.143 0.000 3.907 115 A HA 1.053 5.386 4.320 0.022 0.000 0.166 115 A C -0.027 177.513 177.584 -0.074 0.000 0.948 115 A CA -0.356 51.619 52.037 -0.104 0.000 1.077 115 A CB 0.940 19.894 19.000 -0.078 0.000 1.553 115 A HN 0.646 nan 8.150 nan 0.000 0.740 116 G N -2.879 105.894 108.800 -0.044 0.000 2.720 116 G HA2 0.697 4.671 3.960 0.022 0.000 0.295 116 G HA3 0.697 4.671 3.960 0.022 0.000 0.295 116 G C -0.514 174.379 174.900 -0.012 0.000 1.437 116 G CA 0.548 45.635 45.100 -0.022 0.000 0.886 116 G HN 1.218 nan 8.290 nan 0.000 0.509 117 T N -1.773 112.781 114.554 -0.000 0.000 2.910 117 T HA 0.934 5.297 4.350 0.022 0.000 0.279 117 T C 0.463 175.174 174.700 0.018 0.000 0.989 117 T CA 0.088 62.191 62.100 0.007 0.000 0.968 117 T CB 1.084 69.960 68.868 0.013 0.000 1.135 117 T HN 1.873 nan 8.240 nan 0.000 0.562 118 S N 0.692 116.407 115.700 0.025 0.000 2.721 118 S HA 0.735 5.218 4.470 0.022 0.000 0.264 118 S C 0.322 174.962 174.600 0.067 0.000 1.161 118 S CA 0.026 58.248 58.200 0.037 0.000 1.113 118 S CB 0.077 63.284 63.200 0.012 0.000 1.079 118 S HN 2.113 nan 8.310 nan 0.000 0.479 119 V N 1.963 121.934 119.914 0.096 0.000 0.855 119 V HA -0.293 3.840 4.120 0.022 0.000 0.100 119 V C 0.875 177.097 176.094 0.214 0.000 0.982 119 V CA 2.854 65.243 62.300 0.147 0.000 3.011 119 V CB -0.634 31.288 31.823 0.166 0.000 0.429 119 V HN 1.996 nan 8.190 nan 0.000 0.116 120 F N 0.159 120.146 119.950 0.061 0.000 1.975 120 F HA 0.345 4.885 4.527 0.021 0.000 0.259 120 F C 1.674 177.516 175.800 0.071 0.000 1.011 120 F CA 0.768 58.799 58.000 0.052 0.000 1.196 120 F CB -0.259 38.761 39.000 0.034 0.000 1.427 120 F HN 0.548 nan 8.300 nan 0.000 0.669 121 K N 0.584 121.203 120.400 0.364 0.000 2.458 121 K HA 0.040 4.374 4.320 0.022 0.000 0.194 121 K C 0.732 177.414 176.600 0.137 0.000 1.024 121 K CA 0.128 56.546 56.287 0.218 0.000 1.108 121 K CB -0.492 32.218 32.500 0.350 0.000 0.846 121 K HN 0.286 nan 8.250 nan 0.000 0.518 122 F N 2.482 122.431 119.950 -0.002 0.000 2.381 122 F HA 0.210 4.740 4.527 0.005 0.000 0.244 122 F C 1.031 176.805 175.800 -0.044 0.000 1.263 122 F CA 0.877 58.871 58.000 -0.011 0.000 1.004 122 F CB -0.615 38.387 39.000 0.003 0.000 1.025 122 F HN 0.419 nan 8.300 nan 0.000 0.595 123 E N 0.000 120.316 120.200 0.193 0.000 2.725 123 E HA 0.000 4.363 4.350 0.022 0.000 0.291 123 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 123 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440