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 3fic_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 R N 0.081 120.578 120.500 -0.005 0.000 2.075 3 R HA -0.054 4.286 4.340 0.000 0.000 0.232 3 R C 2.024 178.318 176.300 -0.010 0.000 1.126 3 R CA 1.696 57.792 56.100 -0.006 0.000 0.963 3 R CB -0.127 30.172 30.300 -0.002 0.000 0.858 3 R HN 0.817 nan 8.270 nan 0.000 0.435 4 R N 0.244 120.739 120.500 -0.009 0.000 2.213 4 R HA -0.059 4.281 4.340 0.000 0.000 0.198 4 R C 0.678 176.971 176.300 -0.013 0.000 1.047 4 R CA 0.927 57.021 56.100 -0.009 0.000 0.951 4 R CB -0.433 29.862 30.300 -0.008 0.000 0.730 4 R HN -0.033 nan 8.270 nan 0.000 0.493 5 R N 0.907 121.400 120.500 -0.012 0.000 2.707 5 R HA 0.049 4.389 4.340 0.000 0.000 0.270 5 R C 1.264 177.553 176.300 -0.018 0.000 1.083 5 R CA 0.324 56.415 56.100 -0.014 0.000 1.182 5 R CB 0.161 30.453 30.300 -0.013 0.000 1.084 5 R HN 0.276 nan 8.270 nan 0.000 0.528 6 R N 1.136 121.624 120.500 -0.021 0.000 2.276 6 R HA 0.122 4.462 4.340 0.000 0.000 0.203 6 R C -0.611 175.675 176.300 -0.024 0.000 1.017 6 R CA 0.933 57.017 56.100 -0.026 0.000 1.010 6 R CB 0.045 30.329 30.300 -0.027 0.000 0.900 6 R HN 0.728 nan 8.270 nan 0.000 0.469 7 A N 1.454 124.262 122.820 -0.019 0.000 2.416 7 A HA -0.171 4.149 4.320 0.000 0.000 0.679 7 A C -0.892 176.682 177.584 -0.018 0.000 0.152 7 A CA 0.564 52.590 52.037 -0.018 0.000 0.074 7 A CB -0.695 18.294 19.000 -0.018 0.000 3.935 7 A HN 0.583 nan 8.150 nan 0.000 0.542 8 E N 1.385 121.575 120.200 -0.015 0.000 2.204 8 E HA 0.495 4.845 4.350 0.000 0.000 0.276 8 E C 0.059 176.650 176.600 -0.015 0.000 0.974 8 E CA -1.025 55.366 56.400 -0.015 0.000 0.815 8 E CB 1.842 31.535 29.700 -0.012 0.000 1.119 8 E HN 0.622 nan 8.360 nan 0.000 0.393 9 V N 3.283 123.188 119.914 -0.015 0.000 2.540 9 V HA -0.033 4.087 4.120 0.000 0.000 0.297 9 V C 0.783 176.870 176.094 -0.013 0.000 1.024 9 V CA 0.310 62.601 62.300 -0.015 0.000 1.105 9 V CB 0.201 32.015 31.823 -0.016 0.000 0.938 9 V HN 0.608 nan 8.190 nan 0.000 0.482 10 R N 3.636 124.129 120.500 -0.013 0.000 2.537 10 R HA 0.179 4.519 4.340 0.000 0.000 0.280 10 R C -0.087 176.207 176.300 -0.009 0.000 1.058 10 R CA -0.353 55.740 56.100 -0.011 0.000 1.057 10 R CB 0.469 30.762 30.300 -0.012 0.000 0.973 10 R HN 0.721 nan 8.270 nan 0.000 0.438 11 Q N 2.831 122.627 119.800 -0.006 0.000 2.205 11 Q HA 0.448 4.788 4.340 0.000 0.000 0.249 11 Q C -1.011 174.988 176.000 -0.002 0.000 0.948 11 Q CA -0.366 55.435 55.803 -0.003 0.000 0.895 11 Q CB 1.452 30.190 28.738 -0.001 0.000 1.249 11 Q HN 0.584 nan 8.270 nan 0.000 0.458 12 L N 1.126 122.350 121.223 0.001 0.000 2.319 12 L HA 0.495 4.835 4.340 0.000 0.000 0.267 12 L C -0.323 176.552 176.870 0.008 0.000 1.011 12 L CA -0.957 53.884 54.840 0.002 0.000 0.818 12 L CB 2.002 44.062 42.059 0.001 0.000 1.316 12 L HN 0.555 nan 8.230 nan 0.000 0.432 13 Q N 2.295 122.101 119.800 0.009 0.000 2.279 13 Q HA 0.319 4.659 4.340 0.000 0.000 0.256 13 Q C -2.319 173.696 176.000 0.024 0.000 0.937 13 Q CA -1.643 54.170 55.803 0.016 0.000 0.933 13 Q CB 1.405 30.152 28.738 0.015 0.000 1.189 13 Q HN 0.247 nan 8.270 nan 0.000 0.417 14 P HA -0.104 nan 4.420 nan 0.000 0.266 14 P C -0.703 176.635 177.300 0.063 0.000 1.193 14 P CA -0.018 63.110 63.100 0.047 0.000 0.770 14 P CB 0.483 32.212 31.700 0.048 0.000 0.836 15 D N 0.883 121.337 120.400 0.089 0.000 2.341 15 D HA -0.042 4.598 4.640 0.000 0.000 0.235 15 D C 0.887 177.268 176.300 0.135 0.000 1.265 15 D CA 0.475 54.559 54.000 0.139 0.000 0.888 15 D CB 0.484 41.415 40.800 0.218 0.000 1.192 15 D HN 0.218 nan 8.370 nan 0.000 0.462 16 L N 1.182 122.498 121.223 0.155 0.000 2.515 16 L HA 0.072 4.412 4.340 0.000 0.000 0.223 16 L C 1.785 178.685 176.870 0.050 0.000 1.079 16 L CA -0.116 54.772 54.840 0.081 0.000 0.857 16 L CB 0.208 42.298 42.059 0.051 0.000 1.050 16 L HN 0.248 nan 8.230 nan 0.000 0.476 17 V N -1.657 118.332 119.914 0.125 0.000 2.521 17 V HA -0.075 4.045 4.120 0.000 0.000 0.239 17 V C 1.528 177.645 176.094 0.038 0.000 1.053 17 V CA 1.086 63.401 62.300 0.025 0.000 1.073 17 V CB -0.222 31.586 31.823 -0.024 0.000 0.746 17 V HN 0.235 nan 8.190 nan 0.000 0.476 18 Y N 0.698 121.086 120.300 0.147 0.000 2.458 18 Y HA 0.540 5.090 4.550 0.000 0.000 0.254 18 Y C 1.705 177.662 175.900 0.095 0.000 1.120 18 Y CA -0.152 58.023 58.100 0.125 0.000 1.282 18 Y CB -0.285 38.278 38.460 0.171 0.000 1.109 18 Y HN 0.314 nan 8.280 nan 0.000 0.526 19 G N 2.024 110.973 108.800 0.248 0.000 2.381 19 G HA2 -0.232 3.728 3.960 0.000 0.000 0.281 19 G HA3 -0.232 3.728 3.960 0.000 0.000 0.281 19 G C -0.725 174.259 174.900 0.141 0.000 0.984 19 G CA 0.629 45.820 45.100 0.151 0.000 1.339 19 G HN 0.346 nan 8.290 nan 0.000 0.485 20 D N 0.283 120.762 120.400 0.133 0.000 2.891 20 D HA 0.291 4.931 4.640 0.000 0.000 0.224 20 D C 1.492 177.833 176.300 0.068 0.000 1.321 20 D CA 0.056 54.119 54.000 0.104 0.000 0.929 20 D CB 1.693 42.573 40.800 0.134 0.000 1.551 20 D HN 0.579 nan 8.370 nan 0.000 0.574 21 V N 3.080 123.027 119.914 0.056 0.000 2.332 21 V HA -0.200 3.920 4.120 0.000 0.000 0.248 21 V C 2.400 178.522 176.094 0.047 0.000 1.055 21 V CA 1.460 63.782 62.300 0.037 0.000 1.038 21 V CB -0.960 30.881 31.823 0.030 0.000 0.651 21 V HN 0.569 nan 8.190 nan 0.000 0.450 22 L N -0.096 121.175 121.223 0.080 0.000 2.349 22 L HA -0.086 4.254 4.340 0.000 0.000 0.220 22 L C 2.164 179.171 176.870 0.228 0.000 1.130 22 L CA 1.826 56.746 54.840 0.134 0.000 0.791 22 L CB -0.307 41.834 42.059 0.135 0.000 0.918 22 L HN 0.259 nan 8.230 nan 0.000 0.444 23 V N -1.171 118.784 119.914 0.068 0.000 2.326 23 V HA -0.201 3.919 4.120 0.000 0.000 0.238 23 V C 2.588 178.514 176.094 -0.280 0.000 1.038 23 V CA 1.694 63.839 62.300 -0.258 0.000 1.032 23 V CB -1.108 30.529 31.823 -0.310 0.000 0.675 23 V HN 0.662 nan 8.190 nan 0.000 0.467 24 T N 0.314 114.775 114.554 -0.156 0.000 2.649 24 T HA -0.338 4.012 4.350 0.000 0.000 0.268 24 T C 1.939 176.580 174.700 -0.098 0.000 1.036 24 T CA 2.165 64.190 62.100 -0.126 0.000 1.157 24 T CB -0.918 67.925 68.868 -0.042 0.000 0.861 24 T HN 0.543 nan 8.240 nan 0.000 0.445 25 A N 1.641 124.446 122.820 -0.025 0.000 1.870 25 A HA -0.103 4.217 4.320 0.000 0.000 0.219 25 A C 2.067 179.665 177.584 0.024 0.000 1.224 25 A CA 2.213 54.258 52.037 0.013 0.000 0.650 25 A CB -1.510 17.526 19.000 0.060 0.000 0.836 25 A HN 0.503 nan 8.150 nan 0.000 0.454 26 F N 0.207 120.094 119.950 -0.106 0.000 2.025 26 F HA -0.231 4.296 4.527 0.000 0.000 0.297 26 F C 2.035 177.693 175.800 -0.236 0.000 1.132 26 F CA 2.037 59.964 58.000 -0.122 0.000 1.191 26 F CB -0.701 38.237 39.000 -0.103 0.000 0.963 26 F HN 0.183 nan 8.300 nan 0.000 0.481 27 I N 1.026 121.386 120.570 -0.351 0.000 2.143 27 I HA -0.442 3.728 4.170 0.000 0.000 0.245 27 I C 2.167 178.130 176.117 -0.257 0.000 1.068 27 I CA 1.697 62.768 61.300 -0.381 0.000 1.326 27 I CB -1.191 36.599 38.000 -0.350 0.000 1.028 27 I HN 0.241 nan 8.210 nan 0.000 0.412 28 N N 0.754 119.344 118.700 -0.184 0.000 2.013 28 N HA -0.188 4.552 4.740 0.000 0.000 0.195 28 N C 1.804 177.219 175.510 -0.158 0.000 1.051 28 N CA 1.286 54.258 53.050 -0.130 0.000 0.851 28 N CB -0.481 37.954 38.487 -0.086 0.000 1.044 28 N HN 0.288 nan 8.380 nan 0.000 0.422 29 K N 0.940 121.229 120.400 -0.186 0.000 2.218 29 K HA -0.071 4.249 4.320 0.000 0.000 0.205 29 K C 1.885 178.326 176.600 -0.266 0.000 1.046 29 K CA 0.576 56.741 56.287 -0.203 0.000 0.933 29 K CB -0.432 31.944 32.500 -0.206 0.000 0.728 29 K HN 0.294 nan 8.250 nan 0.000 0.454 30 I N 0.436 120.783 120.570 -0.372 0.000 2.353 30 I HA -0.064 4.106 4.170 0.000 0.000 0.248 30 I C 1.503 177.514 176.117 -0.176 0.000 1.119 30 I CA 0.206 61.309 61.300 -0.328 0.000 1.417 30 I CB -0.930 36.850 38.000 -0.367 0.000 1.078 30 I HN 0.190 nan 8.210 nan 0.000 0.421 31 M N 2.353 121.865 119.600 -0.148 0.000 2.269 31 M HA 0.009 4.489 4.480 0.000 0.000 0.350 31 M C 0.277 176.535 176.300 -0.070 0.000 1.429 31 M CA 0.576 55.823 55.300 -0.089 0.000 1.063 31 M CB 0.345 32.901 32.600 -0.074 0.000 1.841 31 M HN 0.054 nan 8.290 nan 0.000 0.455 32 R N 4.863 125.333 120.500 -0.050 0.000 2.371 32 R HA 0.189 4.529 4.340 0.000 0.000 0.312 32 R C -1.097 175.188 176.300 -0.025 0.000 0.980 32 R CA -0.139 55.939 56.100 -0.037 0.000 0.867 32 R CB 0.567 30.847 30.300 -0.034 0.000 1.163 32 R HN 0.918 nan 8.270 nan 0.000 0.492 33 D N 3.072 123.458 120.400 -0.023 0.000 3.108 33 D HA -0.114 4.526 4.640 0.000 0.000 0.214 33 D C -0.091 176.200 176.300 -0.015 0.000 1.098 33 D CA 1.311 55.301 54.000 -0.016 0.000 0.901 33 D CB -1.085 39.707 40.800 -0.012 0.000 1.091 33 D HN 1.048 nan 8.370 nan 0.000 0.435 34 G N 1.061 109.850 108.800 -0.018 0.000 2.387 34 G HA2 -0.297 3.663 3.960 0.000 0.000 0.270 34 G HA3 -0.297 3.663 3.960 0.000 0.000 0.270 34 G C 0.353 175.247 174.900 -0.010 0.000 0.957 34 G CA 0.761 45.852 45.100 -0.015 0.000 1.352 34 G HN 0.419 nan 8.290 nan 0.000 0.457 35 K N 0.500 120.893 120.400 -0.011 0.000 2.932 35 K HA 0.196 4.516 4.320 0.000 0.000 0.194 35 K C 1.606 178.207 176.600 0.002 0.000 1.132 35 K CA -0.052 56.233 56.287 -0.004 0.000 1.071 35 K CB 0.675 33.172 32.500 -0.004 0.000 0.727 35 K HN 0.355 nan 8.250 nan 0.000 0.441 36 K N 1.654 122.053 120.400 -0.001 0.000 2.162 36 K HA -0.374 3.946 4.320 0.000 0.000 0.219 36 K C 1.416 178.036 176.600 0.032 0.000 1.038 36 K CA 2.395 58.687 56.287 0.008 0.000 0.946 36 K CB -0.096 32.411 32.500 0.012 0.000 0.783 36 K HN 0.218 nan 8.250 nan 0.000 0.470 37 N N 0.437 119.159 118.700 0.037 0.000 2.096 37 N HA -0.226 4.514 4.740 0.000 0.000 0.195 37 N C 1.731 177.277 175.510 0.059 0.000 1.017 37 N CA 1.727 54.809 53.050 0.052 0.000 0.870 37 N CB -0.354 38.155 38.487 0.037 0.000 1.024 37 N HN 0.274 nan 8.380 nan 0.000 0.434 38 L N 0.813 122.058 121.223 0.037 0.000 2.179 38 L HA 0.113 4.453 4.340 0.000 0.000 0.208 38 L C 2.149 179.037 176.870 0.030 0.000 1.096 38 L CA 1.216 56.075 54.840 0.032 0.000 0.779 38 L CB -0.703 41.364 42.059 0.014 0.000 0.922 38 L HN 0.083 nan 8.230 nan 0.000 0.443 39 A N -0.266 122.563 122.820 0.015 0.000 1.873 39 A HA -0.019 4.301 4.320 0.000 0.000 0.215 39 A C 2.436 180.031 177.584 0.018 0.000 1.186 39 A CA 1.697 53.726 52.037 -0.014 0.000 0.616 39 A CB -1.163 17.809 19.000 -0.047 0.000 0.823 39 A HN 0.534 nan 8.150 nan 0.000 0.442 40 A N -0.247 122.618 122.820 0.074 0.000 1.835 40 A HA -0.156 4.164 4.320 0.000 0.000 0.215 40 A C 2.196 179.947 177.584 0.278 0.000 1.199 40 A CA 1.597 53.743 52.037 0.182 0.000 0.615 40 A CB -0.671 18.527 19.000 0.330 0.000 0.838 40 A HN 0.512 nan 8.150 nan 0.000 0.444 41 R N -0.582 120.074 120.500 0.260 0.000 2.179 41 R HA -0.250 4.090 4.340 0.000 0.000 0.238 41 R C 2.054 178.453 176.300 0.165 0.000 1.119 41 R CA 2.207 58.443 56.100 0.226 0.000 0.915 41 R CB -1.010 29.366 30.300 0.126 0.000 0.870 41 R HN 0.623 nan 8.270 nan 0.000 0.432 42 I N -0.090 120.540 120.570 0.100 0.000 2.132 42 I HA -0.422 3.748 4.170 0.000 0.000 0.238 42 I C 2.366 178.524 176.117 0.069 0.000 1.012 42 I CA 1.984 63.324 61.300 0.067 0.000 1.288 42 I CB -0.620 37.406 38.000 0.044 0.000 0.997 42 I HN 0.186 nan 8.210 nan 0.000 0.402 43 F N 1.289 121.172 119.950 -0.112 0.000 2.032 43 F HA -0.348 4.179 4.527 0.000 0.000 0.297 43 F C 2.490 178.158 175.800 -0.220 0.000 1.125 43 F CA 1.855 59.724 58.000 -0.217 0.000 1.202 43 F CB -1.126 37.600 39.000 -0.456 0.000 0.958 43 F HN 0.014 nan 8.300 nan 0.000 0.491 44 Y N 0.396 120.613 120.300 -0.138 0.000 2.128 44 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 44 Y C 2.529 178.336 175.900 -0.155 0.000 1.154 44 Y CA 1.335 59.293 58.100 -0.237 0.000 1.149 44 Y CB -0.906 37.563 38.460 0.014 0.000 0.976 44 Y HN 0.075 nan 8.280 nan 0.000 0.505 45 D N -0.117 120.333 120.400 0.084 0.000 2.190 45 D HA -0.208 4.432 4.640 0.000 0.000 0.200 45 D C 2.129 178.422 176.300 -0.012 0.000 0.992 45 D CA 1.286 55.312 54.000 0.042 0.000 0.854 45 D CB -0.404 40.423 40.800 0.046 0.000 0.936 45 D HN 0.397 nan 8.370 nan 0.000 0.462 46 A N -0.134 122.645 122.820 -0.068 0.000 1.930 46 A HA -0.167 4.153 4.320 0.000 0.000 0.217 46 A C 2.462 179.988 177.584 -0.096 0.000 1.175 46 A CA 1.179 53.172 52.037 -0.074 0.000 0.627 46 A CB -0.743 18.213 19.000 -0.073 0.000 0.815 46 A HN 0.375 nan 8.150 nan 0.000 0.443 47 C N -0.510 118.676 119.300 -0.189 0.000 2.435 47 C HA 0.003 4.463 4.460 0.000 0.000 0.279 47 C C 2.412 177.392 174.990 -0.017 0.000 1.321 47 C CA 0.932 59.874 59.018 -0.126 0.000 1.752 47 C CB -1.032 26.612 27.740 -0.160 0.000 1.959 47 C HN 0.556 nan 8.230 nan 0.000 0.500 48 K N 0.682 121.082 120.400 0.000 0.000 2.515 48 K HA 0.032 4.352 4.320 0.000 0.000 0.196 48 K C 0.594 177.205 176.600 0.019 0.000 1.038 48 K CA 0.683 56.983 56.287 0.021 0.000 0.967 48 K CB 0.057 32.572 32.500 0.026 0.000 0.780 48 K HN 0.461 nan 8.250 nan 0.000 0.483 49 I N 0.828 121.407 120.570 0.015 0.000 3.707 49 I HA 0.060 4.230 4.170 0.000 0.000 0.330 49 I C 0.692 176.837 176.117 0.046 0.000 1.572 49 I CA 0.207 61.528 61.300 0.034 0.000 1.104 49 I CB 0.131 38.153 38.000 0.037 0.000 1.240 49 I HN -0.009 nan 8.210 nan 0.000 0.475 50 I N 0.254 120.842 120.570 0.030 0.000 3.136 50 I HA 0.011 4.181 4.170 0.000 0.000 0.262 50 I C 2.273 178.409 176.117 0.032 0.000 1.132 50 I CA 0.762 62.081 61.300 0.032 0.000 1.450 50 I CB -0.627 37.384 38.000 0.019 0.000 1.315 50 I HN 0.159 nan 8.210 nan 0.000 0.460 51 Q N 1.279 121.097 119.800 0.030 0.000 2.112 51 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 51 Q C 1.909 177.923 176.000 0.023 0.000 0.987 51 Q CA 1.477 57.296 55.803 0.026 0.000 0.858 51 Q CB -0.270 28.482 28.738 0.024 0.000 0.905 51 Q HN 0.504 nan 8.270 nan 0.000 0.420 52 E N 0.834 121.050 120.200 0.026 0.000 2.001 52 E HA -0.103 4.247 4.350 0.000 0.000 0.193 52 E C 1.742 178.355 176.600 0.022 0.000 0.994 52 E CA 0.792 57.207 56.400 0.025 0.000 0.815 52 E CB -0.187 29.532 29.700 0.032 0.000 0.770 52 E HN 0.226 nan 8.360 nan 0.000 0.453 53 K N 0.516 120.933 120.400 0.029 0.000 2.519 53 K HA -0.020 4.300 4.320 0.000 0.000 0.196 53 K C 0.781 177.382 176.600 0.003 0.000 1.041 53 K CA 0.442 56.736 56.287 0.012 0.000 0.954 53 K CB -0.132 32.378 32.500 0.016 0.000 0.774 53 K HN 0.146 nan 8.250 nan 0.000 0.480 54 T N -1.964 112.597 114.554 0.012 0.000 3.486 54 T HA 0.300 4.650 4.350 0.000 0.000 0.375 54 T C -0.041 174.669 174.700 0.017 0.000 1.459 54 T CA -0.375 61.732 62.100 0.011 0.000 1.151 54 T CB 1.115 69.990 68.868 0.011 0.000 1.336 54 T HN 0.100 nan 8.240 nan 0.000 0.477 55 G N 3.265 112.073 108.800 0.014 0.000 3.295 55 G HA2 0.215 4.175 3.960 0.000 0.000 0.231 55 G HA3 0.215 4.175 3.960 0.000 0.000 0.231 55 G C 0.395 175.308 174.900 0.021 0.000 1.277 55 G CA -0.003 45.107 45.100 0.017 0.000 1.013 55 G HN 0.590 nan 8.290 nan 0.000 0.509 56 Q N 0.548 120.363 119.800 0.026 0.000 2.221 56 Q HA 0.204 4.544 4.340 0.000 0.000 0.242 56 Q C -0.088 175.940 176.000 0.047 0.000 0.940 56 Q CA -0.230 55.593 55.803 0.033 0.000 0.896 56 Q CB 1.332 30.088 28.738 0.030 0.000 1.226 56 Q HN 0.472 nan 8.270 nan 0.000 0.463 57 E N 3.518 123.752 120.200 0.057 0.000 2.265 57 E HA -0.001 4.349 4.350 0.000 0.000 0.272 57 E C -1.398 175.267 176.600 0.108 0.000 1.067 57 E CA -1.313 55.139 56.400 0.086 0.000 0.900 57 E CB 0.494 30.247 29.700 0.089 0.000 1.017 57 E HN 0.313 nan 8.360 nan 0.000 0.431 58 P HA -0.279 nan 4.420 nan 0.000 0.216 58 P C 1.535 178.897 177.300 0.102 0.000 1.167 58 P CA 1.059 64.218 63.100 0.100 0.000 0.914 58 P CB 0.153 31.926 31.700 0.121 0.000 0.793 59 L N 0.215 121.552 121.223 0.190 0.000 2.064 59 L HA -0.200 4.140 4.340 0.000 0.000 0.216 59 L C 2.470 179.443 176.870 0.172 0.000 1.077 59 L CA 2.351 57.293 54.840 0.171 0.000 0.766 59 L CB -1.442 40.810 42.059 0.322 0.000 0.890 59 L HN -0.129 nan 8.230 nan 0.000 0.435 60 K N -1.133 119.345 120.400 0.130 0.000 2.155 60 K HA -0.011 4.309 4.320 0.000 0.000 0.203 60 K C 1.762 178.396 176.600 0.058 0.000 1.052 60 K CA 1.513 57.851 56.287 0.085 0.000 0.948 60 K CB -0.288 32.251 32.500 0.065 0.000 0.728 60 K HN 0.330 nan 8.250 nan 0.000 0.448 61 V N 0.778 120.734 119.914 0.069 0.000 2.307 61 V HA -0.169 3.951 4.120 0.000 0.000 0.245 61 V C 2.073 178.189 176.094 0.036 0.000 1.045 61 V CA 1.840 64.167 62.300 0.045 0.000 1.024 61 V CB -0.790 31.063 31.823 0.050 0.000 0.651 61 V HN 0.277 nan 8.190 nan 0.000 0.449 62 F N 2.287 122.187 119.950 -0.083 0.000 2.095 62 F HA -0.245 4.282 4.527 0.000 0.000 0.298 62 F C 2.461 178.181 175.800 -0.133 0.000 1.104 62 F CA 2.430 60.342 58.000 -0.147 0.000 1.232 62 F CB -0.417 38.492 39.000 -0.152 0.000 0.987 62 F HN 0.109 nan 8.300 nan 0.000 0.475 63 K N 0.587 120.902 120.400 -0.141 0.000 2.063 63 K HA -0.267 4.053 4.320 0.000 0.000 0.208 63 K C 2.125 178.597 176.600 -0.212 0.000 1.048 63 K CA 2.029 58.189 56.287 -0.211 0.000 0.928 63 K CB -0.799 31.691 32.500 -0.015 0.000 0.713 63 K HN 0.410 nan 8.250 nan 0.000 0.442 64 Q N 0.114 119.839 119.800 -0.125 0.000 2.016 64 Q HA 0.079 4.419 4.340 0.000 0.000 0.200 64 Q C 1.977 177.902 176.000 -0.125 0.000 0.978 64 Q CA 2.272 58.020 55.803 -0.093 0.000 0.833 64 Q CB -0.854 27.858 28.738 -0.044 0.000 0.895 64 Q HN 0.346 nan 8.270 nan 0.000 0.427 65 A N -0.140 122.595 122.820 -0.142 0.000 1.929 65 A HA -0.273 4.047 4.320 0.000 0.000 0.221 65 A C 2.295 179.777 177.584 -0.170 0.000 1.211 65 A CA 2.251 54.209 52.037 -0.133 0.000 0.657 65 A CB -1.343 17.570 19.000 -0.144 0.000 0.827 65 A HN 0.301 nan 8.150 nan 0.000 0.462 66 V N -0.371 119.350 119.914 -0.321 0.000 2.220 66 V HA -0.307 3.814 4.120 0.000 0.000 0.246 66 V C 2.568 178.574 176.094 -0.145 0.000 1.049 66 V CA 2.633 64.757 62.300 -0.294 0.000 1.003 66 V CB -0.897 30.652 31.823 -0.456 0.000 0.634 66 V HN 0.729 nan 8.190 nan 0.000 0.444 67 E N 0.900 121.019 120.200 -0.135 0.000 2.114 67 E HA -0.240 4.110 4.350 0.000 0.000 0.199 67 E C 1.812 178.392 176.600 -0.033 0.000 1.008 67 E CA 1.692 58.050 56.400 -0.071 0.000 0.810 67 E CB -0.422 29.241 29.700 -0.063 0.000 0.739 67 E HN 0.605 nan 8.360 nan 0.000 0.456 68 N N -0.674 118.005 118.700 -0.034 0.000 2.609 68 N HA -0.080 4.660 4.740 0.000 0.000 0.190 68 N C 0.588 176.116 175.510 0.030 0.000 1.157 68 N CA 0.831 53.879 53.050 -0.005 0.000 0.918 68 N CB 0.613 39.093 38.487 -0.011 0.000 0.978 68 N HN 0.131 nan 8.380 nan 0.000 0.448 69 V N -0.481 119.464 119.914 0.052 0.000 3.426 69 V HA 0.063 4.183 4.120 0.000 0.000 0.271 69 V C 0.544 176.763 176.094 0.208 0.000 1.530 69 V CA -0.198 62.193 62.300 0.151 0.000 1.021 69 V CB 0.583 32.529 31.823 0.205 0.000 0.824 69 V HN 0.021 nan 8.190 nan 0.000 0.432 70 K N 4.055 124.511 120.400 0.093 0.000 2.367 70 K HA 0.060 4.380 4.320 0.000 0.000 0.275 70 K C -2.304 174.374 176.600 0.131 0.000 1.125 70 K CA -0.689 55.640 56.287 0.070 0.000 1.133 70 K CB 0.188 32.692 32.500 0.006 0.000 0.875 70 K HN 0.285 nan 8.250 nan 0.000 0.467 71 P HA 0.015 nan 4.420 nan 0.000 0.269 71 P C 0.030 177.406 177.300 0.128 0.000 1.252 71 P CA -0.111 63.129 63.100 0.233 0.000 0.780 71 P CB 1.206 33.166 31.700 0.432 0.000 0.829 72 R N 4.343 124.896 120.500 0.088 0.000 2.159 72 R HA 0.041 4.381 4.340 0.000 0.000 0.237 72 R C 0.671 177.010 176.300 0.065 0.000 1.131 72 R CA 1.641 57.776 56.100 0.060 0.000 0.982 72 R CB -0.214 30.112 30.300 0.043 0.000 0.868 72 R HN 0.539 nan 8.270 nan 0.000 0.453 73 M N -0.655 118.995 119.600 0.082 0.000 2.490 73 M HA 0.187 4.667 4.480 0.000 0.000 0.286 73 M C -1.589 174.773 176.300 0.103 0.000 1.185 73 M CA -0.716 54.635 55.300 0.084 0.000 0.912 73 M CB 2.807 35.446 32.600 0.065 0.000 1.744 73 M HN 0.148 nan 8.290 nan 0.000 0.494 74 E N 0.965 121.232 120.200 0.111 0.000 2.433 74 E HA 0.776 5.126 4.350 0.000 0.000 0.273 74 E C -1.332 175.338 176.600 0.116 0.000 0.950 74 E CA -1.071 55.403 56.400 0.123 0.000 0.796 74 E CB 2.263 32.059 29.700 0.161 0.000 1.330 74 E HN 0.444 nan 8.360 nan 0.000 0.455 75 V N -0.969 119.014 119.914 0.114 0.000 2.435 75 V HA 0.679 4.800 4.120 0.000 0.000 0.290 75 V C -0.565 175.603 176.094 0.124 0.000 1.030 75 V CA -0.862 61.509 62.300 0.118 0.000 0.881 75 V CB 1.078 32.962 31.823 0.102 0.000 0.983 75 V HN 0.650 nan 8.190 nan 0.000 0.445 76 R N 3.026 123.611 120.500 0.142 0.000 2.480 76 R HA 0.578 4.918 4.340 0.000 0.000 0.306 76 R C 0.266 176.627 176.300 0.102 0.000 0.958 76 R CA -0.400 55.786 56.100 0.142 0.000 0.861 76 R CB 2.041 32.464 30.300 0.205 0.000 1.171 76 R HN 0.951 nan 8.270 nan 0.000 0.445 77 S N 1.534 117.273 115.700 0.064 0.000 2.622 77 S HA 0.083 4.553 4.470 0.000 0.000 0.251 77 S C -0.001 174.546 174.600 -0.089 0.000 1.402 77 S CA 0.494 58.698 58.200 0.007 0.000 0.972 77 S CB 0.480 63.682 63.200 0.003 0.000 0.913 77 S HN 0.610 nan 8.310 nan 0.000 0.573 78 R N 0.508 120.917 120.500 -0.152 0.000 2.833 78 R HA 0.362 4.702 4.340 0.000 0.000 0.259 78 R C -1.840 174.295 176.300 -0.276 0.000 1.047 78 R CA -0.526 55.384 56.100 -0.317 0.000 0.916 78 R CB 0.516 30.552 30.300 -0.441 0.000 1.259 78 R HN 0.606 nan 8.270 nan 0.000 0.482 79 R N 2.438 122.749 120.500 -0.316 0.000 2.668 79 R HA 0.703 5.043 4.340 0.000 0.000 0.279 79 R C -0.585 175.499 176.300 -0.361 0.000 0.976 79 R CA -0.390 55.539 56.100 -0.285 0.000 0.978 79 R CB 1.947 32.124 30.300 -0.205 0.000 1.133 79 R HN 0.521 nan 8.270 nan 0.000 0.484 80 V N -0.390 119.296 119.914 -0.380 0.000 3.744 80 V HA 0.377 4.497 4.120 0.000 0.000 0.183 80 V C 0.110 176.027 176.094 -0.294 0.000 1.397 80 V CA 0.383 62.440 62.300 -0.405 0.000 1.244 80 V CB 0.884 32.346 31.823 -0.602 0.000 1.227 80 V HN 0.887 nan 8.190 nan 0.000 0.569 81 G N -1.348 107.278 108.800 -0.289 0.000 2.146 81 G HA2 0.559 4.519 3.960 0.000 0.000 0.261 81 G HA3 0.559 4.519 3.960 0.000 0.000 0.261 81 G C 0.448 175.258 174.900 -0.150 0.000 1.745 81 G CA 0.372 45.362 45.100 -0.182 0.000 0.905 81 G HN 1.315 nan 8.290 nan 0.000 0.746 82 G N 0.091 108.833 108.800 -0.096 0.000 2.383 82 G HA2 0.368 4.328 3.960 0.000 0.000 0.229 82 G HA3 0.368 4.328 3.960 0.000 0.000 0.229 82 G C 0.842 175.717 174.900 -0.042 0.000 1.089 82 G CA 1.596 46.665 45.100 -0.051 0.000 0.640 82 G HN 2.788 nan 8.290 nan 0.000 0.510 83 A N -0.888 121.880 122.820 -0.086 0.000 2.540 83 A HA 0.687 5.007 4.320 0.000 0.000 0.291 83 A C -1.097 176.396 177.584 -0.153 0.000 1.083 83 A CA 0.038 52.045 52.037 -0.050 0.000 0.650 83 A CB 0.317 19.357 19.000 0.068 0.000 1.292 83 A HN 0.646 nan 8.150 nan 0.000 0.435 84 N N 0.578 119.237 118.700 -0.068 0.000 2.417 84 N HA 0.473 5.213 4.740 0.000 0.000 0.274 84 N C -1.472 174.075 175.510 0.061 0.000 0.987 84 N CA -0.245 52.742 53.050 -0.105 0.000 0.912 84 N CB 1.199 39.640 38.487 -0.077 0.000 1.177 84 N HN 0.601 nan 8.380 nan 0.000 0.490 85 Y N 0.888 121.064 120.300 -0.206 0.000 2.299 85 Y HA 0.141 4.691 4.550 -0.000 0.000 0.326 85 Y C 0.625 176.462 175.900 -0.105 0.000 1.164 85 Y CA -0.980 56.944 58.100 -0.294 0.000 1.234 85 Y CB 1.128 39.319 38.460 -0.450 0.000 1.219 85 Y HN 0.234 nan 8.280 nan 0.000 0.497 86 Q N 2.947 122.840 119.800 0.155 0.000 2.421 86 Q HA 0.276 4.616 4.340 0.000 0.000 0.242 86 Q C -0.838 175.275 176.000 0.187 0.000 1.024 86 Q CA -0.599 55.289 55.803 0.141 0.000 0.891 86 Q CB 1.371 30.185 28.738 0.127 0.000 1.222 86 Q HN 0.422 nan 8.270 nan 0.000 0.483 87 V N 5.231 125.240 119.914 0.160 0.000 2.614 87 V HA 0.252 4.372 4.120 0.000 0.000 0.291 87 V C -1.841 174.353 176.094 0.166 0.000 1.049 87 V CA -1.305 61.104 62.300 0.182 0.000 1.038 87 V CB 0.727 32.659 31.823 0.181 0.000 0.980 87 V HN 0.640 nan 8.190 nan 0.000 0.481 88 P HA 0.594 nan 4.420 nan 0.000 0.301 88 P C -1.150 176.230 177.300 0.134 0.000 1.337 88 P CA -0.586 62.588 63.100 0.124 0.000 0.889 88 P CB 1.744 33.497 31.700 0.088 0.000 1.050 89 M N -0.499 119.178 119.600 0.130 0.000 2.682 89 M HA 0.490 4.970 4.480 0.000 0.000 0.272 89 M C -0.540 175.815 176.300 0.091 0.000 1.232 89 M CA -1.026 54.346 55.300 0.120 0.000 0.849 89 M CB 1.938 34.634 32.600 0.160 0.000 1.695 89 M HN 0.079 nan 8.290 nan 0.000 0.481 90 E N 0.624 120.867 120.200 0.070 0.000 2.492 90 E HA 0.245 4.595 4.350 0.000 0.000 0.266 90 E C -0.926 175.702 176.600 0.047 0.000 1.187 90 E CA 0.074 56.505 56.400 0.051 0.000 1.036 90 E CB 0.519 30.240 29.700 0.035 0.000 0.994 90 E HN 0.427 nan 8.360 nan 0.000 0.468 91 V N 1.325 121.261 119.914 0.035 0.000 2.577 91 V HA 0.087 4.207 4.120 0.000 0.000 0.294 91 V C -0.198 175.901 176.094 0.008 0.000 1.052 91 V CA -0.771 61.545 62.300 0.027 0.000 0.891 91 V CB 1.720 33.568 31.823 0.041 0.000 1.017 91 V HN 0.630 nan 8.190 nan 0.000 0.436 92 S N 6.789 122.486 115.700 -0.005 0.000 2.562 92 S HA 0.243 4.713 4.470 0.000 0.000 0.281 92 S C -0.501 174.086 174.600 -0.021 0.000 1.333 92 S CA -0.748 57.443 58.200 -0.014 0.000 1.052 92 S CB 1.134 64.322 63.200 -0.021 0.000 0.884 92 S HN 0.692 nan 8.310 nan 0.000 0.506 93 P HA -0.249 nan 4.420 nan 0.000 0.218 93 P C 1.157 178.432 177.300 -0.042 0.000 1.154 93 P CA 1.484 64.566 63.100 -0.030 0.000 0.872 93 P CB 0.006 31.691 31.700 -0.024 0.000 0.790 94 R N -0.263 120.215 120.500 -0.037 0.000 2.168 94 R HA -0.201 4.139 4.340 0.000 0.000 0.242 94 R C 2.796 179.060 176.300 -0.059 0.000 1.123 94 R CA 2.298 58.373 56.100 -0.042 0.000 0.928 94 R CB -0.830 29.449 30.300 -0.035 0.000 0.873 94 R HN 0.180 nan 8.270 nan 0.000 0.434 95 R N 0.783 121.248 120.500 -0.059 0.000 2.090 95 R HA -0.116 4.224 4.340 0.000 0.000 0.228 95 R C 2.326 178.552 176.300 -0.123 0.000 1.110 95 R CA 1.345 57.396 56.100 -0.081 0.000 0.973 95 R CB 0.040 30.307 30.300 -0.054 0.000 0.869 95 R HN 0.361 nan 8.270 nan 0.000 0.440 96 Q N 0.278 120.023 119.800 -0.093 0.000 1.985 96 Q HA -0.310 4.030 4.340 0.000 0.000 0.207 96 Q C 2.176 178.082 176.000 -0.156 0.000 0.996 96 Q CA 2.223 57.962 55.803 -0.107 0.000 0.851 96 Q CB -0.246 28.461 28.738 -0.051 0.000 0.921 96 Q HN 0.453 nan 8.270 nan 0.000 0.418 97 Q N 0.294 120.026 119.800 -0.113 0.000 2.062 97 Q HA -0.223 4.117 4.340 0.000 0.000 0.209 97 Q C 2.168 178.081 176.000 -0.146 0.000 0.996 97 Q CA 2.133 57.870 55.803 -0.111 0.000 0.859 97 Q CB -0.014 28.680 28.738 -0.073 0.000 0.920 97 Q HN 0.258 nan 8.270 nan 0.000 0.415 98 S N 0.887 116.498 115.700 -0.149 0.000 2.377 98 S HA -0.234 4.237 4.470 0.000 0.000 0.224 98 S C 1.924 176.341 174.600 -0.305 0.000 1.042 98 S CA 1.631 59.728 58.200 -0.172 0.000 1.086 98 S CB -0.682 62.429 63.200 -0.148 0.000 0.995 98 S HN 0.357 nan 8.310 nan 0.000 0.428 99 L N 1.390 122.331 121.223 -0.469 0.000 1.951 99 L HA -0.282 4.058 4.340 0.000 0.000 0.222 99 L C 2.855 179.087 176.870 -1.063 0.000 1.078 99 L CA 1.518 55.752 54.840 -1.010 0.000 0.778 99 L CB -1.157 40.163 42.059 -1.230 0.000 0.893 99 L HN 0.396 nan 8.230 nan 0.000 0.436 100 A N 0.361 122.791 122.820 -0.650 0.000 1.879 100 A HA -0.311 4.009 4.320 0.000 0.000 0.222 100 A C 2.189 179.726 177.584 -0.078 0.000 1.368 100 A CA 2.591 54.519 52.037 -0.182 0.000 0.707 100 A CB -1.317 17.629 19.000 -0.090 0.000 0.846 100 A HN 0.424 nan 8.150 nan 0.000 0.468 101 L N -1.408 119.774 121.223 -0.068 0.000 2.011 101 L HA -0.347 3.993 4.340 0.000 0.000 0.225 101 L C 2.825 179.762 176.870 0.110 0.000 1.084 101 L CA 2.409 57.310 54.840 0.101 0.000 0.791 101 L CB -0.708 41.406 42.059 0.093 0.000 0.898 101 L HN 0.553 nan 8.230 nan 0.000 0.440 102 R N -0.514 119.941 120.500 -0.075 0.000 2.113 102 R HA -0.237 4.103 4.340 0.000 0.000 0.231 102 R C 2.279 178.638 176.300 0.099 0.000 1.129 102 R CA 2.461 58.522 56.100 -0.065 0.000 0.915 102 R CB -0.442 29.730 30.300 -0.214 0.000 0.837 102 R HN 0.327 nan 8.270 nan 0.000 0.430 103 W N 0.743 122.076 121.300 0.056 0.000 2.274 103 W HA -0.285 4.375 4.660 0.000 0.000 0.314 103 W C 2.060 178.627 176.519 0.080 0.000 1.254 103 W CA 0.693 58.070 57.345 0.053 0.000 1.265 103 W CB -1.179 28.306 29.460 0.041 0.000 1.141 103 W HN 0.262 nan 8.180 nan 0.000 0.505 104 L N -0.256 121.175 121.223 0.347 0.000 1.956 104 L HA -0.244 4.096 4.340 0.000 0.000 0.216 104 L C 2.392 179.433 176.870 0.285 0.000 1.073 104 L CA 1.871 56.909 54.840 0.330 0.000 0.762 104 L CB -1.965 40.367 42.059 0.455 0.000 0.889 104 L HN -0.098 nan 8.230 nan 0.000 0.433 105 V N -0.188 119.856 119.914 0.217 0.000 2.231 105 V HA -0.352 3.768 4.120 0.000 0.000 0.248 105 V C 2.628 178.765 176.094 0.071 0.000 1.054 105 V CA 1.848 64.176 62.300 0.048 0.000 1.015 105 V CB -0.825 30.935 31.823 -0.105 0.000 0.638 105 V HN 0.520 nan 8.190 nan 0.000 0.444 106 Q N 0.068 119.926 119.800 0.096 0.000 2.014 106 Q HA -0.286 4.054 4.340 0.000 0.000 0.207 106 Q C 2.480 178.536 176.000 0.092 0.000 0.993 106 Q CA 2.077 57.936 55.803 0.093 0.000 0.850 106 Q CB -0.653 28.166 28.738 0.136 0.000 0.916 106 Q HN 0.659 nan 8.270 nan 0.000 0.417 107 A N 1.485 124.378 122.820 0.122 0.000 1.896 107 A HA -0.300 4.020 4.320 0.000 0.000 0.220 107 A C 2.370 180.006 177.584 0.087 0.000 1.206 107 A CA 2.376 54.471 52.037 0.098 0.000 0.647 107 A CB -1.303 17.767 19.000 0.117 0.000 0.828 107 A HN 0.484 nan 8.150 nan 0.000 0.455 108 A N 0.263 123.148 122.820 0.109 0.000 1.859 108 A HA -0.317 4.003 4.320 0.000 0.000 0.218 108 A C 1.875 179.494 177.584 0.058 0.000 1.242 108 A CA 2.088 54.182 52.037 0.096 0.000 0.661 108 A CB -1.071 17.998 19.000 0.116 0.000 0.842 108 A HN 0.643 nan 8.150 nan 0.000 0.455 109 N N -0.158 118.568 118.700 0.044 0.000 2.334 109 N HA -0.196 4.544 4.740 0.000 0.000 0.187 109 N C 1.740 177.266 175.510 0.027 0.000 1.016 109 N CA 1.560 54.625 53.050 0.026 0.000 0.879 109 N CB -0.352 38.144 38.487 0.016 0.000 0.965 109 N HN 0.712 nan 8.380 nan 0.000 0.438 110 Q N 0.179 120.001 119.800 0.036 0.000 2.311 110 Q HA 0.064 4.404 4.340 0.000 0.000 0.203 110 Q C 0.618 176.635 176.000 0.029 0.000 0.954 110 Q CA 0.269 56.090 55.803 0.031 0.000 0.885 110 Q CB 0.256 29.014 28.738 0.033 0.000 0.963 110 Q HN 0.287 nan 8.270 nan 0.000 0.471 111 R N 1.369 121.890 120.500 0.036 0.000 2.827 111 R HA -0.022 4.318 4.340 0.000 0.000 0.269 111 R C -1.603 174.712 176.300 0.025 0.000 1.048 111 R CA -0.676 55.446 56.100 0.037 0.000 1.173 111 R CB 0.187 30.515 30.300 0.047 0.000 1.070 111 R HN 0.031 nan 8.270 nan 0.000 0.498 112 P HA 0.042 nan 4.420 nan 0.000 0.261 112 P C -0.919 176.388 177.300 0.011 0.000 1.268 112 P CA 0.280 63.392 63.100 0.019 0.000 0.833 112 P CB 0.472 32.186 31.700 0.024 0.000 1.231 113 E N 1.246 121.447 120.200 0.001 0.000 2.417 113 E HA 0.024 4.374 4.350 0.000 0.000 0.261 113 E C 1.421 178.005 176.600 -0.026 0.000 1.000 113 E CA 0.020 56.402 56.400 -0.029 0.000 0.919 113 E CB 0.613 30.255 29.700 -0.097 0.000 0.955 113 E HN 0.171 nan 8.360 nan 0.000 0.455 114 R N 2.358 122.846 120.500 -0.020 0.000 2.083 114 R HA -0.097 4.243 4.340 0.000 0.000 0.237 114 R C 0.858 177.147 176.300 -0.019 0.000 1.137 114 R CA 1.133 57.225 56.100 -0.014 0.000 0.951 114 R CB -0.188 30.107 30.300 -0.008 0.000 0.851 114 R HN 0.398 nan 8.270 nan 0.000 0.434 115 R N -0.413 120.069 120.500 -0.030 0.000 2.577 115 R HA 0.272 4.612 4.340 0.000 0.000 0.269 115 R C 1.196 177.476 176.300 -0.033 0.000 1.084 115 R CA 0.122 56.205 56.100 -0.029 0.000 1.163 115 R CB 0.625 30.906 30.300 -0.032 0.000 1.100 115 R HN 0.118 nan 8.270 nan 0.000 0.547 116 A N 1.019 123.827 122.820 -0.021 0.000 1.943 116 A HA 0.026 4.346 4.320 0.000 0.000 0.213 116 A C 2.042 179.618 177.584 -0.013 0.000 1.181 116 A CA 1.130 53.158 52.037 -0.014 0.000 0.653 116 A CB -0.471 18.525 19.000 -0.006 0.000 0.833 116 A HN 0.793 nan 8.150 nan 0.000 0.451 117 A N 0.492 123.303 122.820 -0.014 0.000 1.865 117 A HA -0.097 4.223 4.320 0.000 0.000 0.217 117 A C 2.334 179.894 177.584 -0.040 0.000 1.191 117 A CA 2.710 54.740 52.037 -0.010 0.000 0.623 117 A CB -1.509 17.486 19.000 -0.009 0.000 0.826 117 A HN 1.096 nan 8.150 nan 0.000 0.444 118 V N -1.393 118.462 119.914 -0.097 0.000 2.282 118 V HA -0.346 3.774 4.120 0.000 0.000 0.249 118 V C 2.311 178.247 176.094 -0.262 0.000 1.057 118 V CA 2.266 64.418 62.300 -0.245 0.000 1.032 118 V CB -1.258 30.379 31.823 -0.310 0.000 0.645 118 V HN 0.544 nan 8.190 nan 0.000 0.447 119 R N 0.270 120.690 120.500 -0.133 0.000 2.088 119 R HA -0.105 4.235 4.340 0.000 0.000 0.232 119 R C 2.461 178.788 176.300 0.045 0.000 1.136 119 R CA 2.182 58.257 56.100 -0.043 0.000 0.926 119 R CB -0.689 29.607 30.300 -0.006 0.000 0.837 119 R HN 0.486 nan 8.270 nan 0.000 0.429 120 I N 1.154 121.770 120.570 0.077 0.000 2.194 120 I HA -0.277 3.893 4.170 0.000 0.000 0.246 120 I C 2.540 178.762 176.117 0.175 0.000 1.093 120 I CA 1.485 62.894 61.300 0.182 0.000 1.355 120 I CB -1.883 36.247 38.000 0.217 0.000 1.046 120 I HN 0.183 nan 8.210 nan 0.000 0.413 121 A N 1.276 124.153 122.820 0.096 0.000 1.873 121 A HA -0.257 4.063 4.320 0.000 0.000 0.211 121 A C 2.245 179.944 177.584 0.192 0.000 1.218 121 A CA 1.977 54.077 52.037 0.105 0.000 0.659 121 A CB -1.652 17.381 19.000 0.055 0.000 0.853 121 A HN 0.524 nan 8.150 nan 0.000 0.466 122 H N -1.227 117.872 119.070 0.049 0.000 2.272 122 H HA -0.262 4.294 4.556 0.000 0.000 0.289 122 H C 2.217 177.578 175.328 0.055 0.000 1.100 122 H CA 1.662 57.736 56.048 0.044 0.000 1.209 122 H CB -0.104 29.680 29.762 0.037 0.000 1.348 122 H HN 0.663 nan 8.280 nan 0.000 0.481 123 E N 1.270 121.596 120.200 0.211 0.000 2.108 123 E HA -0.208 4.142 4.350 0.000 0.000 0.203 123 E C 2.268 178.951 176.600 0.138 0.000 1.022 123 E CA 1.272 57.766 56.400 0.157 0.000 0.823 123 E CB -0.515 29.283 29.700 0.163 0.000 0.744 123 E HN 0.429 nan 8.360 nan 0.000 0.456 124 L N -0.628 120.686 121.223 0.151 0.000 1.989 124 L HA -0.245 4.095 4.340 0.000 0.000 0.211 124 L C 2.641 179.554 176.870 0.072 0.000 1.071 124 L CA 1.828 56.735 54.840 0.111 0.000 0.749 124 L CB -0.310 41.824 42.059 0.125 0.000 0.890 124 L HN 0.336 nan 8.230 nan 0.000 0.431 125 M N -0.650 118.997 119.600 0.078 0.000 2.082 125 M HA -0.290 4.191 4.480 0.000 0.000 0.258 125 M C 1.864 178.180 176.300 0.027 0.000 1.071 125 M CA 2.008 57.334 55.300 0.043 0.000 1.103 125 M CB -0.772 31.845 32.600 0.029 0.000 1.307 125 M HN 0.217 nan 8.290 nan 0.000 0.409 126 D N 0.696 121.116 120.400 0.034 0.000 2.127 126 D HA -0.179 4.461 4.640 0.000 0.000 0.190 126 D C 1.989 178.302 176.300 0.021 0.000 1.000 126 D CA 1.983 55.997 54.000 0.023 0.000 0.839 126 D CB -0.646 40.175 40.800 0.036 0.000 0.955 126 D HN 0.407 nan 8.370 nan 0.000 0.446 127 A N 1.297 124.136 122.820 0.033 0.000 1.859 127 A HA -0.190 4.130 4.320 0.000 0.000 0.218 127 A C 2.392 179.977 177.584 0.001 0.000 1.209 127 A CA 3.360 55.411 52.037 0.022 0.000 0.639 127 A CB -1.299 17.720 19.000 0.031 0.000 0.835 127 A HN 0.274 nan 8.150 nan 0.000 0.450 128 A N -0.679 122.138 122.820 -0.005 0.000 1.915 128 A HA -0.316 4.004 4.320 0.000 0.000 0.220 128 A C 2.062 179.640 177.584 -0.009 0.000 1.198 128 A CA 2.413 54.440 52.037 -0.016 0.000 0.647 128 A CB -0.775 18.222 19.000 -0.005 0.000 0.825 128 A HN 0.755 nan 8.150 nan 0.000 0.456 129 E N -1.478 118.720 120.200 -0.002 0.000 2.001 129 E HA 0.088 4.438 4.350 0.000 0.000 0.195 129 E C 1.002 177.600 176.600 -0.004 0.000 1.002 129 E CA 1.163 57.561 56.400 -0.003 0.000 0.819 129 E CB -0.173 29.525 29.700 -0.004 0.000 0.769 129 E HN 0.835 nan 8.360 nan 0.000 0.454 130 G N 0.414 109.213 108.800 -0.002 0.000 2.465 130 G HA2 -0.062 3.898 3.960 0.000 0.000 0.230 130 G HA3 -0.062 3.898 3.960 0.000 0.000 0.230 130 G C -0.395 174.504 174.900 -0.002 0.000 1.324 130 G CA -0.015 45.084 45.100 -0.002 0.000 0.878 130 G HN 0.286 nan 8.290 nan 0.000 0.497 131 K N -0.855 119.546 120.400 0.001 0.000 3.564 131 K HA 0.459 4.779 4.320 0.000 0.000 0.157 131 K C 0.379 176.982 176.600 0.005 0.000 1.017 131 K CA -0.217 56.069 56.287 -0.001 0.000 0.802 131 K CB 0.198 32.696 32.500 -0.004 0.000 0.764 131 K HN 0.891 nan 8.250 nan 0.000 0.460 132 G N -0.585 108.222 108.800 0.012 0.000 2.509 132 G HA2 0.497 4.457 3.960 0.000 0.000 0.328 132 G HA3 0.497 4.457 3.960 0.000 0.000 0.328 132 G C 0.873 175.780 174.900 0.013 0.000 1.194 132 G CA -0.493 44.622 45.100 0.024 0.000 0.967 132 G HN 0.181 nan 8.290 nan 0.000 0.488 133 G N -0.019 108.794 108.800 0.022 0.000 2.503 133 G HA2 -0.052 3.908 3.960 0.000 0.000 0.221 133 G HA3 -0.052 3.908 3.960 0.000 0.000 0.221 133 G C 1.864 176.751 174.900 -0.023 0.000 1.131 133 G CA 2.029 47.130 45.100 0.001 0.000 0.756 133 G HN 0.972 nan 8.290 nan 0.000 0.572 134 A N 0.231 123.067 122.820 0.028 0.000 1.841 134 A HA 0.065 4.385 4.320 0.000 0.000 0.214 134 A C 2.607 180.172 177.584 -0.032 0.000 1.195 134 A CA 1.997 54.060 52.037 0.045 0.000 0.611 134 A CB -0.928 18.172 19.000 0.167 0.000 0.835 134 A HN 0.356 nan 8.150 nan 0.000 0.443 135 V N 0.721 120.637 119.914 0.003 0.000 2.277 135 V HA -0.382 3.738 4.120 0.000 0.000 0.255 135 V C 2.650 178.702 176.094 -0.070 0.000 1.074 135 V CA 2.583 64.873 62.300 -0.017 0.000 1.058 135 V CB -0.772 31.047 31.823 -0.006 0.000 0.656 135 V HN 0.466 nan 8.190 nan 0.000 0.449 136 K N -0.006 120.345 120.400 -0.082 0.000 1.985 136 K HA -0.131 4.189 4.320 0.000 0.000 0.210 136 K C 2.146 178.628 176.600 -0.195 0.000 1.047 136 K CA 1.317 57.539 56.287 -0.108 0.000 0.932 136 K CB -0.460 31.990 32.500 -0.083 0.000 0.716 136 K HN 0.387 nan 8.250 nan 0.000 0.439 137 K N 1.089 121.321 120.400 -0.280 0.000 2.360 137 K HA -0.176 4.144 4.320 0.000 0.000 0.201 137 K C 2.007 178.148 176.600 -0.765 0.000 1.046 137 K CA 0.921 56.897 56.287 -0.520 0.000 0.940 137 K CB 0.059 32.157 32.500 -0.670 0.000 0.748 137 K HN 0.186 nan 8.250 nan 0.000 0.465 138 K N 1.337 121.430 120.400 -0.512 0.000 2.063 138 K HA -0.073 4.247 4.320 0.000 0.000 0.204 138 K C 1.639 178.119 176.600 -0.200 0.000 1.039 138 K CA 0.716 56.778 56.287 -0.374 0.000 0.957 138 K CB 0.133 32.593 32.500 -0.068 0.000 0.764 138 K HN 0.016 nan 8.250 nan 0.000 0.447 139 E N 0.970 121.088 120.200 -0.137 0.000 2.086 139 E HA -0.268 4.082 4.350 0.000 0.000 0.200 139 E C 1.694 178.237 176.600 -0.094 0.000 1.012 139 E CA 1.919 58.268 56.400 -0.085 0.000 0.812 139 E CB -0.192 29.467 29.700 -0.068 0.000 0.743 139 E HN 0.406 nan 8.360 nan 0.000 0.453 140 D N 0.130 120.449 120.400 -0.135 0.000 2.108 140 D HA -0.181 4.459 4.640 0.000 0.000 0.190 140 D C 1.971 178.215 176.300 -0.092 0.000 0.995 140 D CA 1.870 55.801 54.000 -0.114 0.000 0.834 140 D CB -0.046 40.668 40.800 -0.144 0.000 0.967 140 D HN -0.044 nan 8.370 nan 0.000 0.446 141 V N 0.592 120.427 119.914 -0.131 0.000 2.317 141 V HA -0.319 3.801 4.120 0.000 0.000 0.251 141 V C 2.319 178.409 176.094 -0.008 0.000 1.065 141 V CA 2.334 64.603 62.300 -0.052 0.000 1.049 141 V CB -0.759 31.046 31.823 -0.030 0.000 0.651 141 V HN 0.325 nan 8.190 nan 0.000 0.450 142 E N -0.066 120.123 120.200 -0.019 0.000 2.023 142 E HA -0.248 4.102 4.350 0.000 0.000 0.196 142 E C 2.447 179.045 176.600 -0.004 0.000 1.003 142 E CA 1.560 57.961 56.400 0.002 0.000 0.809 142 E CB -0.297 29.400 29.700 -0.005 0.000 0.755 142 E HN 0.562 nan 8.360 nan 0.000 0.449 143 R N 0.200 120.689 120.500 -0.019 0.000 2.136 143 R HA -0.218 4.122 4.340 0.000 0.000 0.242 143 R C 2.486 178.781 176.300 -0.010 0.000 1.131 143 R CA 1.851 57.941 56.100 -0.018 0.000 0.937 143 R CB -0.446 29.838 30.300 -0.026 0.000 0.863 143 R HN 0.213 nan 8.270 nan 0.000 0.435 144 M N 0.672 120.269 119.600 -0.005 0.000 2.113 144 M HA -0.179 4.302 4.480 0.000 0.000 0.255 144 M C 1.572 177.883 176.300 0.018 0.000 1.073 144 M CA 1.678 56.984 55.300 0.010 0.000 1.091 144 M CB -1.312 31.300 32.600 0.020 0.000 1.309 144 M HN 0.236 nan 8.290 nan 0.000 0.407 145 A N -0.614 122.221 122.820 0.025 0.000 2.281 145 A HA 0.161 4.481 4.320 0.000 0.000 0.271 145 A C 1.348 178.937 177.584 0.008 0.000 1.196 145 A CA 0.240 52.295 52.037 0.030 0.000 0.807 145 A CB 0.163 19.189 19.000 0.043 0.000 1.138 145 A HN 0.589 nan 8.150 nan 0.000 0.506 146 E N -2.746 117.457 120.200 0.004 0.000 4.474 146 E HA -0.388 3.962 4.350 0.000 0.000 0.187 146 E C 1.692 178.269 176.600 -0.040 0.000 1.300 146 E CA 2.425 58.816 56.400 -0.015 0.000 2.301 146 E CB -1.895 27.797 29.700 -0.012 0.000 1.864 146 E HN 1.209 nan 8.360 nan 0.000 0.361 147 A N 0.871 123.669 122.820 -0.037 0.000 2.024 147 A HA -0.158 4.162 4.320 0.000 0.000 0.220 147 A C 1.504 179.031 177.584 -0.095 0.000 1.164 147 A CA 1.880 53.883 52.037 -0.058 0.000 0.643 147 A CB -0.602 18.374 19.000 -0.039 0.000 0.806 147 A HN 0.479 nan 8.150 nan 0.000 0.451 148 N N -1.310 117.346 118.700 -0.075 0.000 2.279 148 N HA 0.102 4.842 4.740 0.000 0.000 0.226 148 N C 1.246 176.671 175.510 -0.141 0.000 1.126 148 N CA -0.182 52.798 53.050 -0.117 0.000 0.846 148 N CB 0.181 38.681 38.487 0.023 0.000 1.050 148 N HN 0.457 nan 8.380 nan 0.000 0.502 149 R N 1.492 121.917 120.500 -0.125 0.000 2.159 149 R HA -0.149 4.191 4.340 0.000 0.000 0.237 149 R C 2.093 178.302 176.300 -0.152 0.000 1.131 149 R CA 1.310 57.352 56.100 -0.096 0.000 0.982 149 R CB -0.061 30.193 30.300 -0.078 0.000 0.868 149 R HN 0.228 nan 8.270 nan 0.000 0.453 150 A N 0.563 123.204 122.820 -0.298 0.000 1.852 150 A HA -0.242 4.078 4.320 0.000 0.000 0.217 150 A C 1.853 179.288 177.584 -0.249 0.000 1.215 150 A CA 1.769 53.576 52.037 -0.384 0.000 0.641 150 A CB -1.321 17.267 19.000 -0.686 0.000 0.838 150 A HN 0.599 nan 8.150 nan 0.000 0.450 151 Y N -0.026 120.187 120.300 -0.145 0.000 2.651 151 Y HA 0.022 4.572 4.550 -0.000 0.000 0.296 151 Y C 2.615 178.383 175.900 -0.220 0.000 1.150 151 Y CA -0.040 57.913 58.100 -0.245 0.000 1.348 151 Y CB -0.441 37.908 38.460 -0.184 0.000 0.983 151 Y HN 0.392 nan 8.280 nan 0.000 0.555 152 A N 0.702 123.550 122.820 0.047 0.000 2.032 152 A HA -0.254 4.066 4.320 0.000 0.000 0.221 152 A C 1.618 179.266 177.584 0.106 0.000 1.165 152 A CA 1.691 53.773 52.037 0.075 0.000 0.645 152 A CB -1.037 17.994 19.000 0.052 0.000 0.807 152 A HN 0.671 nan 8.150 nan 0.000 0.453 153 H N -2.368 116.637 119.070 -0.107 0.000 2.832 153 H HA 0.080 4.636 4.556 -0.000 0.000 0.297 153 H C -0.163 175.316 175.328 0.251 0.000 1.103 153 H CA 0.061 56.118 56.048 0.014 0.000 1.201 153 H CB -1.276 28.483 29.762 -0.005 0.000 1.291 153 H HN 0.723 nan 8.280 nan 0.000 0.614 154 Y N 0.171 120.445 120.300 -0.043 0.000 2.719 154 Y HA 0.244 4.794 4.550 -0.000 0.000 0.251 154 Y C 1.488 177.463 175.900 0.124 0.000 1.159 154 Y CA -0.829 57.232 58.100 -0.064 0.000 1.166 154 Y CB 0.531 38.913 38.460 -0.130 0.000 1.219 154 Y HN 0.153 nan 8.280 nan 0.000 0.551 155 R N 1.063 121.755 120.500 0.320 0.000 2.246 155 R HA -0.275 4.065 4.340 0.000 0.000 0.266 155 R C 0.748 177.352 176.300 0.507 0.000 1.163 155 R CA 2.011 58.312 56.100 0.336 0.000 0.992 155 R CB -0.535 29.887 30.300 0.204 0.000 0.895 155 R HN 0.568 nan 8.270 nan 0.000 0.465 156 W N 0.000 121.337 121.300 0.061 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.361 57.345 0.026 0.000 1.226 156 W CB 0.000 29.463 29.460 0.005 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535