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 3f65_1_E DATA FIRST_RESID 1 DATA SEQUENCE SLAVDQTRYI FRGDEDALTI TVTNNDKERT FGGQAWVDNI VEKDTRPTFV DATA SEQUENCE VTPSFFKVKP NGQQTLRIIM ASDHLPKDKE SVYWLNLQDI PPALEGSGIA DATA SEQUENCE VALRTKLKLF YRPKALLEGR KGAEEGISLQ SRPDGRTMLV NTTPYIFAIG DATA SEQUENCE SXXXXXXXXX ATDNGTTQKL LMFMPGDEVQ VKGNVVKVDS LNDYGXLQTW DATA SEQUENCE TINK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.253 174.600 -0.579 0.000 1.055 1 S CA 0.000 57.537 58.200 -1.105 0.000 1.107 1 S CB 0.000 62.940 63.200 -0.434 0.000 0.593 2 L N 3.339 124.333 121.223 -0.382 0.000 2.326 2 L HA 0.801 5.142 4.340 0.001 0.000 0.278 2 L C 0.502 177.339 176.870 -0.054 0.000 1.092 2 L CA -0.312 54.451 54.840 -0.128 0.000 0.810 2 L CB 1.158 43.225 42.059 0.012 0.000 1.153 2 L HN 0.837 nan 8.230 nan 0.000 0.439 3 A N 2.712 125.523 122.820 -0.015 0.000 2.566 3 A HA 0.839 5.160 4.320 0.001 0.000 0.292 3 A C -0.767 176.846 177.584 0.048 0.000 1.112 3 A CA -0.560 51.485 52.037 0.014 0.000 0.707 3 A CB 2.027 21.024 19.000 -0.004 0.000 1.302 3 A HN 0.492 nan 8.150 nan 0.000 0.409 4 V N -1.097 118.865 119.914 0.079 0.000 3.096 4 V HA 0.563 4.684 4.120 0.001 0.000 0.319 4 V C 0.588 176.762 176.094 0.134 0.000 1.103 4 V CA -0.059 62.318 62.300 0.129 0.000 1.016 4 V CB 1.745 33.696 31.823 0.214 0.000 1.090 4 V HN 0.921 nan 8.190 nan 0.000 0.449 5 D N 0.429 120.933 120.400 0.173 0.000 2.269 5 D HA -0.071 4.569 4.640 0.001 0.000 0.208 5 D C 0.657 176.981 176.300 0.040 0.000 0.963 5 D CA 1.001 55.063 54.000 0.103 0.000 0.864 5 D CB 0.291 41.154 40.800 0.105 0.000 0.936 5 D HN 0.891 nan 8.370 nan 0.000 0.505 6 Q N -0.487 119.315 119.800 0.003 0.000 2.943 6 Q HA 0.404 4.745 4.340 0.001 0.000 0.328 6 Q C 0.093 176.012 176.000 -0.134 0.000 0.934 6 Q CA -0.665 55.044 55.803 -0.157 0.000 0.782 6 Q CB 0.729 29.258 28.738 -0.347 0.000 1.470 6 Q HN -0.065 nan 8.270 nan 0.000 0.503 7 T N -2.470 112.006 114.554 -0.130 0.000 3.022 7 T HA 0.246 4.597 4.350 0.001 0.000 0.250 7 T C 0.460 175.159 174.700 -0.002 0.000 1.060 7 T CA 0.051 62.136 62.100 -0.024 0.000 1.013 7 T CB -0.048 68.829 68.868 0.015 0.000 0.982 7 T HN 0.660 nan 8.240 nan 0.000 0.508 8 R N -0.649 119.775 120.500 -0.127 0.000 2.663 8 R HA 0.576 4.916 4.340 0.001 0.000 0.267 8 R C -2.226 173.947 176.300 -0.212 0.000 1.038 8 R CA -0.984 55.124 56.100 0.013 0.000 0.886 8 R CB 0.879 31.315 30.300 0.227 0.000 1.249 8 R HN 0.141 nan 8.270 nan 0.000 0.463 9 Y N 1.163 121.566 120.300 0.173 0.000 2.499 9 Y HA 0.539 5.090 4.550 0.001 0.000 0.347 9 Y C 0.009 176.041 175.900 0.220 0.000 0.987 9 Y CA -1.178 57.005 58.100 0.139 0.000 1.044 9 Y CB 2.284 40.782 38.460 0.063 0.000 1.245 9 Y HN 0.353 nan 8.280 nan 0.000 0.461 10 I N 3.256 124.001 120.570 0.291 0.000 2.362 10 I HA 0.151 4.322 4.170 0.001 0.000 0.289 10 I C -0.824 175.407 176.117 0.190 0.000 0.994 10 I CA -0.713 60.729 61.300 0.236 0.000 1.158 10 I CB 0.893 38.949 38.000 0.092 0.000 1.315 10 I HN 0.482 nan 8.210 nan 0.000 0.451 11 F N 6.212 126.203 119.950 0.068 0.000 2.413 11 F HA 0.267 4.794 4.527 0.001 0.000 0.359 11 F C 0.739 176.510 175.800 -0.048 0.000 1.122 11 F CA -0.378 57.646 58.000 0.040 0.000 1.160 11 F CB 0.455 39.499 39.000 0.074 0.000 1.146 11 F HN 0.308 nan 8.300 nan 0.000 0.514 12 R N 3.543 124.060 120.500 0.029 0.000 2.267 12 R HA 0.267 4.607 4.340 0.001 0.000 0.319 12 R C 1.440 177.806 176.300 0.110 0.000 1.067 12 R CA 0.230 56.334 56.100 0.007 0.000 0.936 12 R CB 0.377 30.652 30.300 -0.042 0.000 1.006 12 R HN 0.991 nan 8.270 nan 0.000 0.452 13 G N 1.248 110.023 108.800 -0.042 0.000 2.527 13 G HA2 -0.259 3.702 3.960 0.001 0.000 0.219 13 G HA3 -0.259 3.702 3.960 0.001 0.000 0.219 13 G C 0.792 175.790 174.900 0.163 0.000 1.117 13 G CA 0.804 45.933 45.100 0.048 0.000 0.759 13 G HN 0.791 nan 8.290 nan 0.000 0.556 14 D N -0.326 120.131 120.400 0.095 0.000 2.339 14 D HA 0.051 4.692 4.640 0.001 0.000 0.217 14 D C 0.479 176.829 176.300 0.084 0.000 1.050 14 D CA -0.024 54.024 54.000 0.081 0.000 0.856 14 D CB 0.086 40.910 40.800 0.040 0.000 0.922 14 D HN 0.218 nan 8.370 nan 0.000 0.518 15 E N 0.445 120.712 120.200 0.111 0.000 2.212 15 E HA 0.157 4.508 4.350 0.001 0.000 0.270 15 E C 0.102 176.793 176.600 0.151 0.000 0.956 15 E CA -0.580 55.852 56.400 0.054 0.000 0.825 15 E CB 1.708 31.347 29.700 -0.100 0.000 1.167 15 E HN -0.103 nan 8.360 nan 0.000 0.400 16 D N 0.264 120.721 120.400 0.095 0.000 2.194 16 D HA 0.080 4.721 4.640 0.001 0.000 0.204 16 D C 0.266 176.683 176.300 0.196 0.000 0.964 16 D CA 0.814 54.900 54.000 0.144 0.000 0.846 16 D CB 0.471 41.320 40.800 0.080 0.000 0.962 16 D HN 0.435 nan 8.370 nan 0.000 0.490 17 A N -0.170 122.666 122.820 0.026 0.000 2.602 17 A HA 0.580 4.900 4.320 0.001 0.000 0.290 17 A C -1.822 175.520 177.584 -0.402 0.000 1.114 17 A CA -0.596 51.417 52.037 -0.040 0.000 0.683 17 A CB 1.605 20.617 19.000 0.019 0.000 1.281 17 A HN 0.061 nan 8.150 nan 0.000 0.416 18 L N 1.475 122.469 121.223 -0.382 0.000 2.349 18 L HA 0.611 4.951 4.340 0.001 0.000 0.278 18 L C -0.875 175.888 176.870 -0.179 0.000 0.996 18 L CA -0.036 54.571 54.840 -0.389 0.000 0.825 18 L CB 1.481 43.269 42.059 -0.452 0.000 1.243 18 L HN 0.794 nan 8.230 nan 0.000 0.412 19 T N 6.332 120.800 114.554 -0.143 0.000 2.837 19 T HA 0.608 4.958 4.350 0.001 0.000 0.285 19 T C -0.076 174.552 174.700 -0.119 0.000 0.984 19 T CA -0.132 61.903 62.100 -0.108 0.000 1.049 19 T CB 1.234 70.058 68.868 -0.073 0.000 0.947 19 T HN 0.442 nan 8.240 nan 0.000 0.472 20 I N 2.086 122.564 120.570 -0.153 0.000 2.647 20 I HA 0.327 4.498 4.170 0.001 0.000 0.295 20 I C -0.243 175.805 176.117 -0.115 0.000 1.078 20 I CA -0.756 60.429 61.300 -0.191 0.000 1.048 20 I CB 2.595 40.343 38.000 -0.419 0.000 1.239 20 I HN 0.498 nan 8.210 nan 0.000 0.421 21 T N 5.148 119.677 114.554 -0.042 0.000 2.758 21 T HA 0.365 4.716 4.350 0.001 0.000 0.285 21 T C -0.527 174.170 174.700 -0.005 0.000 0.981 21 T CA -0.397 61.687 62.100 -0.028 0.000 0.965 21 T CB 1.534 70.403 68.868 0.002 0.000 0.927 21 T HN 0.361 nan 8.240 nan 0.000 0.448 22 V N 3.549 123.447 119.914 -0.027 0.000 2.483 22 V HA 0.907 5.028 4.120 0.001 0.000 0.295 22 V C -0.088 176.021 176.094 0.025 0.000 1.035 22 V CA -0.329 61.983 62.300 0.020 0.000 0.896 22 V CB 1.571 33.431 31.823 0.062 0.000 0.986 22 V HN 0.972 nan 8.190 nan 0.000 0.447 23 T N 2.892 117.464 114.554 0.029 0.000 2.863 23 T HA 0.447 4.797 4.350 0.001 0.000 0.285 23 T C -0.512 174.188 174.700 -0.000 0.000 1.009 23 T CA -0.697 61.414 62.100 0.018 0.000 0.989 23 T CB 1.475 70.348 68.868 0.009 0.000 1.004 23 T HN 0.896 nan 8.240 nan 0.000 0.455 24 N N 2.592 121.293 118.700 0.003 0.000 2.437 24 N HA 0.154 4.894 4.740 0.001 0.000 0.243 24 N C 0.743 176.221 175.510 -0.055 0.000 1.041 24 N CA -0.636 52.386 53.050 -0.046 0.000 0.940 24 N CB 0.548 39.052 38.487 0.028 0.000 1.133 24 N HN 0.809 nan 8.380 nan 0.000 0.506 25 N N 1.729 120.366 118.700 -0.105 0.000 2.521 25 N HA -0.070 4.671 4.740 0.001 0.000 0.188 25 N C -0.259 175.221 175.510 -0.049 0.000 1.146 25 N CA 0.173 53.183 53.050 -0.067 0.000 0.893 25 N CB 0.058 38.504 38.487 -0.069 0.000 0.975 25 N HN 0.429 nan 8.380 nan 0.000 0.451 26 D N 0.848 121.217 120.400 -0.053 0.000 2.308 26 D HA 0.100 4.740 4.640 0.001 0.000 0.251 26 D C 0.165 176.502 176.300 0.061 0.000 1.127 26 D CA -0.074 53.949 54.000 0.038 0.000 0.876 26 D CB 0.970 41.871 40.800 0.168 0.000 1.176 26 D HN 0.169 nan 8.370 nan 0.000 0.446 27 K N 2.032 122.465 120.400 0.054 0.000 2.393 27 K HA 0.016 4.336 4.320 0.001 0.000 0.193 27 K C 1.264 177.895 176.600 0.052 0.000 1.026 27 K CA 0.383 56.697 56.287 0.044 0.000 1.064 27 K CB 0.747 33.265 32.500 0.030 0.000 0.833 27 K HN 0.537 nan 8.250 nan 0.000 0.521 28 E N 1.452 121.694 120.200 0.069 0.000 2.399 28 E HA 0.115 4.466 4.350 0.001 0.000 0.206 28 E C 0.446 177.090 176.600 0.073 0.000 0.812 28 E CA -0.132 56.304 56.400 0.060 0.000 1.138 28 E CB 0.305 30.034 29.700 0.049 0.000 1.140 28 E HN 0.102 nan 8.360 nan 0.000 0.536 29 R N 1.007 121.579 120.500 0.120 0.000 2.349 29 R HA 0.481 4.821 4.340 0.001 0.000 0.299 29 R C -0.683 175.722 176.300 0.175 0.000 1.027 29 R CA -0.264 55.905 56.100 0.115 0.000 0.958 29 R CB 1.517 31.885 30.300 0.114 0.000 1.047 29 R HN 0.144 nan 8.270 nan 0.000 0.468 30 T N 3.848 118.449 114.554 0.077 0.000 2.851 30 T HA 0.207 4.557 4.350 0.001 0.000 0.298 30 T C -0.499 174.237 174.700 0.061 0.000 0.977 30 T CA 0.321 62.479 62.100 0.097 0.000 1.126 30 T CB 0.148 69.034 68.868 0.031 0.000 0.916 30 T HN 0.189 nan 8.240 nan 0.000 0.529 31 F N 1.525 121.476 119.950 0.002 0.000 2.450 31 F HA 0.572 5.099 4.527 0.001 0.000 0.332 31 F C 1.051 176.821 175.800 -0.051 0.000 1.093 31 F CA -0.692 57.301 58.000 -0.011 0.000 1.003 31 F CB 1.358 40.363 39.000 0.008 0.000 1.151 31 F HN 0.640 nan 8.300 nan 0.000 0.474 32 G N 0.680 109.493 108.800 0.021 0.000 2.539 32 G HA2 0.518 4.478 3.960 0.001 0.000 0.258 32 G HA3 0.518 4.478 3.960 0.001 0.000 0.258 32 G C -0.511 174.307 174.900 -0.137 0.000 1.202 32 G CA -0.367 44.670 45.100 -0.106 0.000 0.851 32 G HN 0.937 nan 8.290 nan 0.000 0.556 33 G N -0.697 107.796 108.800 -0.512 0.000 2.719 33 G HA2 0.564 4.524 3.960 0.001 0.000 0.298 33 G HA3 0.564 4.524 3.960 0.001 0.000 0.298 33 G C -1.326 173.114 174.900 -0.766 0.000 1.411 33 G CA -0.442 44.184 45.100 -0.790 0.000 0.991 33 G HN 0.655 nan 8.290 nan 0.000 0.509 34 Q N -0.172 119.536 119.800 -0.153 0.000 2.347 34 Q HA 0.704 5.045 4.340 0.001 0.000 0.271 34 Q C -1.088 175.180 176.000 0.448 0.000 1.064 34 Q CA -0.856 55.081 55.803 0.223 0.000 0.800 34 Q CB 2.457 31.363 28.738 0.280 0.000 1.304 34 Q HN 0.934 nan 8.270 nan 0.000 0.438 35 A N 3.070 126.240 122.820 0.583 0.000 2.449 35 A HA 0.860 5.180 4.320 0.001 0.000 0.302 35 A C -2.027 175.901 177.584 0.574 0.000 1.048 35 A CA -0.498 51.834 52.037 0.491 0.000 0.708 35 A CB 0.798 20.043 19.000 0.408 0.000 1.274 35 A HN 0.793 nan 8.150 nan 0.000 0.410 36 W N 0.275 121.659 121.300 0.139 0.000 3.059 36 W HA 0.653 5.313 4.660 0.001 0.000 0.329 36 W C -2.320 174.277 176.519 0.131 0.000 1.246 36 W CA -1.039 56.378 57.345 0.121 0.000 1.190 36 W CB 0.748 30.268 29.460 0.099 0.000 1.423 36 W HN 0.509 nan 8.180 nan 0.000 0.571 37 V N 2.745 122.788 119.914 0.215 0.000 2.495 37 V HA 0.335 4.456 4.120 0.001 0.000 0.298 37 V C -0.777 175.492 176.094 0.291 0.000 1.031 37 V CA -0.477 61.906 62.300 0.137 0.000 0.871 37 V CB 1.353 33.264 31.823 0.145 0.000 0.988 37 V HN 0.516 nan 8.190 nan 0.000 0.432 38 D N 2.877 123.454 120.400 0.294 0.000 2.175 38 D HA 0.336 4.977 4.640 0.001 0.000 0.248 38 D C -0.008 176.523 176.300 0.386 0.000 1.047 38 D CA -0.223 54.001 54.000 0.374 0.000 0.883 38 D CB 1.259 42.306 40.800 0.411 0.000 1.180 38 D HN 0.560 nan 8.370 nan 0.000 0.438 39 N N 1.051 119.959 118.700 0.346 0.000 2.479 39 N HA 0.147 4.888 4.740 0.001 0.000 0.257 39 N C 0.869 176.437 175.510 0.096 0.000 1.232 39 N CA -0.139 53.077 53.050 0.277 0.000 0.920 39 N CB 1.502 40.122 38.487 0.222 0.000 1.105 39 N HN 0.374 nan 8.380 nan 0.000 0.444 40 I N 0.608 121.101 120.570 -0.128 0.000 3.570 40 I HA -0.042 4.129 4.170 0.001 0.000 0.270 40 I C 1.427 177.480 176.117 -0.106 0.000 1.162 40 I CA 0.265 61.476 61.300 -0.147 0.000 1.413 40 I CB 0.227 37.980 38.000 -0.412 0.000 1.437 40 I HN 0.320 nan 8.210 nan 0.000 0.457 41 V N 1.267 121.080 119.914 -0.168 0.000 2.500 41 V HA -0.034 4.086 4.120 0.001 0.000 0.243 41 V C 0.858 176.930 176.094 -0.037 0.000 1.039 41 V CA 0.763 63.005 62.300 -0.096 0.000 1.053 41 V CB -0.440 31.313 31.823 -0.117 0.000 0.695 41 V HN 0.394 nan 8.190 nan 0.000 0.463 42 E N 1.048 121.241 120.200 -0.012 0.000 2.360 42 E HA 0.160 4.510 4.350 0.001 0.000 0.269 42 E C 0.826 177.431 176.600 0.009 0.000 1.022 42 E CA 0.461 56.863 56.400 0.005 0.000 0.887 42 E CB 0.977 30.692 29.700 0.026 0.000 0.990 42 E HN 0.288 nan 8.360 nan 0.000 0.426 43 K N 2.770 123.166 120.400 -0.007 0.000 2.305 43 K HA -0.053 4.267 4.320 0.001 0.000 0.199 43 K C 0.659 177.262 176.600 0.004 0.000 1.047 43 K CA 1.067 57.356 56.287 0.003 0.000 0.976 43 K CB -0.329 32.168 32.500 -0.005 0.000 0.765 43 K HN 0.635 nan 8.250 nan 0.000 0.474 44 D N 0.354 120.745 120.400 -0.014 0.000 2.400 44 D HA -0.028 4.613 4.640 0.001 0.000 0.238 44 D C 1.434 177.743 176.300 0.015 0.000 1.157 44 D CA 1.057 55.046 54.000 -0.018 0.000 0.889 44 D CB 1.522 42.286 40.800 -0.059 0.000 1.199 44 D HN 0.341 nan 8.370 nan 0.000 0.436 45 T N 0.485 115.048 114.554 0.015 0.000 3.054 45 T HA -0.023 4.327 4.350 0.001 0.000 0.259 45 T C 1.229 175.953 174.700 0.041 0.000 1.092 45 T CA -0.178 61.944 62.100 0.037 0.000 1.121 45 T CB -0.053 68.831 68.868 0.025 0.000 0.912 45 T HN 0.435 nan 8.240 nan 0.000 0.489 46 R N 3.145 123.653 120.500 0.015 0.000 2.486 46 R HA 0.034 4.375 4.340 0.001 0.000 0.304 46 R C -2.589 173.735 176.300 0.040 0.000 0.913 46 R CA -1.014 55.093 56.100 0.011 0.000 1.124 46 R CB -0.199 30.089 30.300 -0.021 0.000 0.891 46 R HN 0.177 nan 8.270 nan 0.000 0.410 47 P HA -0.011 nan 4.420 nan 0.000 0.267 47 P C 0.264 177.563 177.300 -0.001 0.000 1.209 47 P CA 0.095 63.241 63.100 0.077 0.000 0.763 47 P CB 1.245 33.002 31.700 0.096 0.000 0.816 48 T N -0.211 114.316 114.554 -0.044 0.000 3.051 48 T HA 0.159 4.510 4.350 0.001 0.000 0.255 48 T C 0.258 174.568 174.700 -0.650 0.000 1.085 48 T CA 0.459 62.387 62.100 -0.286 0.000 1.109 48 T CB -0.380 68.345 68.868 -0.238 0.000 0.921 48 T HN 0.120 nan 8.240 nan 0.000 0.488 49 F N 0.933 120.730 119.950 -0.255 0.000 2.508 49 F HA 0.686 5.213 4.527 0.001 0.000 0.325 49 F C -0.370 175.393 175.800 -0.063 0.000 1.090 49 F CA -1.283 56.589 58.000 -0.214 0.000 0.945 49 F CB 2.138 40.967 39.000 -0.285 0.000 1.156 49 F HN -0.198 nan 8.300 nan 0.000 0.463 50 V N 3.719 123.723 119.914 0.149 0.000 2.581 50 V HA 0.565 4.686 4.120 0.001 0.000 0.303 50 V C -0.635 175.548 176.094 0.149 0.000 1.041 50 V CA -0.794 61.583 62.300 0.129 0.000 0.907 50 V CB 2.078 33.948 31.823 0.078 0.000 0.994 50 V HN 0.490 nan 8.190 nan 0.000 0.442 51 V N 3.342 123.346 119.914 0.150 0.000 2.459 51 V HA 0.666 4.787 4.120 0.001 0.000 0.295 51 V C -0.026 176.144 176.094 0.126 0.000 1.029 51 V CA -0.342 62.038 62.300 0.133 0.000 0.874 51 V CB 1.870 33.786 31.823 0.156 0.000 0.985 51 V HN 0.931 nan 8.190 nan 0.000 0.438 52 T N 6.239 120.840 114.554 0.079 0.000 2.928 52 T HA 0.583 4.934 4.350 0.001 0.000 0.296 52 T C -2.977 171.722 174.700 -0.002 0.000 1.000 52 T CA -1.656 60.484 62.100 0.067 0.000 0.989 52 T CB 2.114 71.019 68.868 0.061 0.000 1.005 52 T HN 0.471 nan 8.240 nan 0.000 0.442 53 P HA 0.248 nan 4.420 nan 0.000 0.274 53 P C 0.438 177.891 177.300 0.254 0.000 1.231 53 P CA -0.385 62.784 63.100 0.115 0.000 0.790 53 P CB 0.784 32.560 31.700 0.127 0.000 0.951 54 S N 0.665 116.573 115.700 0.347 0.000 2.535 54 S HA 0.247 4.717 4.470 0.001 0.000 0.214 54 S C 0.034 174.978 174.600 0.573 0.000 0.980 54 S CA -0.132 58.321 58.200 0.421 0.000 0.907 54 S CB -0.496 62.879 63.200 0.292 0.000 0.790 54 S HN 0.493 nan 8.310 nan 0.000 0.510 55 F N 1.696 121.870 119.950 0.374 0.000 2.605 55 F HA 0.618 5.146 4.527 0.001 0.000 0.320 55 F C -1.724 174.229 175.800 0.256 0.000 1.159 55 F CA -1.502 56.593 58.000 0.158 0.000 0.999 55 F CB 1.254 40.297 39.000 0.072 0.000 1.258 55 F HN 0.205 nan 8.300 nan 0.000 0.464 56 F N 2.040 121.823 119.950 -0.279 0.000 2.858 56 F HA 0.688 5.215 4.527 0.000 0.000 0.319 56 F C -1.923 173.744 175.800 -0.220 0.000 1.166 56 F CA -1.055 56.813 58.000 -0.220 0.000 0.899 56 F CB 1.021 39.993 39.000 -0.046 0.000 1.332 56 F HN 0.279 nan 8.300 nan 0.000 0.461 57 K N -0.257 120.178 120.400 0.059 0.000 2.375 57 K HA 0.935 5.255 4.320 0.001 0.000 0.249 57 K C -2.084 174.617 176.600 0.168 0.000 0.942 57 K CA -0.697 55.606 56.287 0.026 0.000 0.806 57 K CB 1.354 33.821 32.500 -0.056 0.000 1.227 57 K HN 1.096 nan 8.250 nan 0.000 0.430 58 V N 1.259 121.276 119.914 0.172 0.000 2.531 58 V HA 0.450 4.571 4.120 0.001 0.000 0.301 58 V C -0.007 176.167 176.094 0.133 0.000 1.034 58 V CA -1.210 61.191 62.300 0.168 0.000 0.865 58 V CB 1.632 33.578 31.823 0.206 0.000 0.995 58 V HN 0.879 nan 8.190 nan 0.000 0.424 59 K N 4.157 124.612 120.400 0.092 0.000 2.286 59 K HA 0.246 4.566 4.320 0.001 0.000 0.256 59 K C -2.472 174.181 176.600 0.088 0.000 0.999 59 K CA -1.070 55.264 56.287 0.078 0.000 0.908 59 K CB 0.215 32.745 32.500 0.051 0.000 0.981 59 K HN 0.671 nan 8.250 nan 0.000 0.500 60 P HA 0.044 nan 4.420 nan 0.000 0.264 60 P C 0.065 177.396 177.300 0.052 0.000 1.183 60 P CA 0.481 63.629 63.100 0.081 0.000 0.763 60 P CB 0.202 31.944 31.700 0.071 0.000 0.807 61 N N -0.744 117.979 118.700 0.039 0.000 2.961 61 N HA -0.148 4.592 4.740 0.001 0.000 0.223 61 N C 0.797 176.321 175.510 0.024 0.000 0.866 61 N CA 1.797 54.862 53.050 0.024 0.000 1.030 61 N CB -1.823 36.677 38.487 0.022 0.000 1.037 61 N HN 0.644 nan 8.380 nan 0.000 0.608 62 G N 0.265 109.086 108.800 0.036 0.000 2.636 62 G HA2 0.358 4.318 3.960 0.001 0.000 0.246 62 G HA3 0.358 4.318 3.960 0.001 0.000 0.246 62 G C -0.116 174.803 174.900 0.031 0.000 1.216 62 G CA 0.002 45.124 45.100 0.035 0.000 0.854 62 G HN 0.214 nan 8.290 nan 0.000 0.572 63 Q N -0.724 119.088 119.800 0.020 0.000 2.375 63 Q HA 0.453 4.793 4.340 0.001 0.000 0.271 63 Q C -1.102 174.891 176.000 -0.011 0.000 1.074 63 Q CA -0.760 55.047 55.803 0.007 0.000 0.808 63 Q CB 2.530 31.266 28.738 -0.002 0.000 1.327 63 Q HN 0.504 nan 8.270 nan 0.000 0.441 64 Q N 1.122 120.896 119.800 -0.043 0.000 2.304 64 Q HA 0.348 4.689 4.340 0.001 0.000 0.270 64 Q C -1.366 174.530 176.000 -0.174 0.000 1.035 64 Q CA -0.504 55.223 55.803 -0.126 0.000 0.781 64 Q CB 1.857 30.469 28.738 -0.211 0.000 1.261 64 Q HN 0.672 nan 8.270 nan 0.000 0.444 65 T N 1.847 116.307 114.554 -0.156 0.000 2.845 65 T HA 0.659 5.009 4.350 0.001 0.000 0.288 65 T C -0.068 174.512 174.700 -0.200 0.000 0.980 65 T CA -0.683 61.329 62.100 -0.146 0.000 1.071 65 T CB 0.442 69.255 68.868 -0.092 0.000 0.941 65 T HN 0.547 nan 8.240 nan 0.000 0.487 66 L N 2.654 123.762 121.223 -0.192 0.000 2.307 66 L HA 0.574 4.915 4.340 0.001 0.000 0.284 66 L C 0.485 177.288 176.870 -0.112 0.000 1.023 66 L CA -1.038 53.693 54.840 -0.180 0.000 0.810 66 L CB 1.789 43.736 42.059 -0.186 0.000 1.231 66 L HN 0.654 nan 8.230 nan 0.000 0.423 67 R N 3.807 124.268 120.500 -0.065 0.000 2.265 67 R HA 0.586 4.927 4.340 0.001 0.000 0.328 67 R C -1.100 175.215 176.300 0.026 0.000 0.969 67 R CA -0.366 55.719 56.100 -0.025 0.000 0.832 67 R CB 0.754 31.048 30.300 -0.009 0.000 1.139 67 R HN 0.576 nan 8.270 nan 0.000 0.457 68 I N 7.084 127.685 120.570 0.051 0.000 2.339 68 I HA 0.321 4.492 4.170 0.001 0.000 0.290 68 I C -0.337 175.974 176.117 0.324 0.000 0.994 68 I CA -1.041 60.351 61.300 0.153 0.000 1.191 68 I CB 1.365 39.434 38.000 0.116 0.000 1.343 68 I HN 0.562 nan 8.210 nan 0.000 0.458 69 I N 3.658 124.418 120.570 0.316 0.000 2.785 69 I HA 0.545 4.715 4.170 0.001 0.000 0.302 69 I C -0.395 175.855 176.117 0.222 0.000 1.069 69 I CA -1.117 60.389 61.300 0.343 0.000 1.045 69 I CB 1.743 39.853 38.000 0.184 0.000 1.236 69 I HN 0.575 nan 8.210 nan 0.000 0.429 70 M N 4.126 123.750 119.600 0.040 0.000 2.184 70 M HA 0.536 5.017 4.480 0.001 0.000 0.351 70 M C 0.374 176.475 176.300 -0.332 0.000 1.395 70 M CA 0.101 55.117 55.300 -0.473 0.000 1.117 70 M CB 1.347 33.580 32.600 -0.612 0.000 1.708 70 M HN 0.977 nan 8.290 nan 0.000 0.468 71 A N 3.404 125.986 122.820 -0.397 0.000 2.140 71 A HA 0.180 4.500 4.320 0.001 0.000 0.209 71 A C 0.727 178.188 177.584 -0.206 0.000 1.181 71 A CA 0.338 52.246 52.037 -0.214 0.000 0.824 71 A CB 0.334 19.250 19.000 -0.139 0.000 0.879 71 A HN 0.686 nan 8.150 nan 0.000 0.480 72 S N 0.172 115.691 115.700 -0.300 0.000 2.756 72 S HA 0.475 4.945 4.470 0.001 0.000 0.303 72 S C -0.555 173.891 174.600 -0.257 0.000 1.135 72 S CA 0.357 58.463 58.200 -0.156 0.000 1.066 72 S CB 0.790 64.005 63.200 0.024 0.000 1.008 72 S HN 0.466 nan 8.310 nan 0.000 0.482 73 D N 3.652 123.939 120.400 -0.189 0.000 2.688 73 D HA 0.221 4.861 4.640 0.001 0.000 0.228 73 D C 0.854 177.070 176.300 -0.140 0.000 1.116 73 D CA -0.179 53.684 54.000 -0.229 0.000 1.023 73 D CB -0.517 40.198 40.800 -0.142 0.000 1.100 73 D HN 0.808 nan 8.370 nan 0.000 0.487 74 H N -1.071 117.887 119.070 -0.187 0.000 3.058 74 H HA 0.228 4.785 4.556 0.001 0.000 0.266 74 H C 0.182 175.452 175.328 -0.097 0.000 1.135 74 H CA -0.445 55.533 56.048 -0.117 0.000 1.174 74 H CB -0.066 29.636 29.762 -0.099 0.000 1.581 74 H HN 0.275 nan 8.280 nan 0.000 0.553 75 L N 3.022 123.943 121.223 -0.503 0.000 2.456 75 L HA 0.223 4.564 4.340 0.001 0.000 0.272 75 L C -1.880 174.948 176.870 -0.071 0.000 1.189 75 L CA -1.583 53.057 54.840 -0.333 0.000 0.846 75 L CB 0.154 41.943 42.059 -0.451 0.000 1.111 75 L HN 0.006 nan 8.230 nan 0.000 0.475 76 P HA 0.065 nan 4.420 nan 0.000 0.265 76 P C 0.253 177.583 177.300 0.051 0.000 1.193 76 P CA 0.207 63.322 63.100 0.027 0.000 0.765 76 P CB 0.508 32.221 31.700 0.021 0.000 0.823 77 K N 1.559 121.978 120.400 0.031 0.000 2.374 77 K HA 0.019 4.339 4.320 0.001 0.000 0.196 77 K C 0.681 177.278 176.600 -0.005 0.000 1.023 77 K CA 0.948 57.257 56.287 0.036 0.000 1.103 77 K CB -0.518 32.001 32.500 0.031 0.000 0.848 77 K HN 0.697 nan 8.250 nan 0.000 0.528 78 D N -0.286 120.098 120.400 -0.026 0.000 2.433 78 D HA 0.076 4.716 4.640 0.001 0.000 0.211 78 D C 0.245 176.473 176.300 -0.120 0.000 1.114 78 D CA 0.103 54.067 54.000 -0.060 0.000 0.837 78 D CB 0.062 40.840 40.800 -0.038 0.000 0.984 78 D HN 0.595 nan 8.370 nan 0.000 0.505 79 K N -0.692 119.635 120.400 -0.121 0.000 2.556 79 K HA 0.457 4.777 4.320 0.001 0.000 0.274 79 K C -0.646 175.867 176.600 -0.146 0.000 0.966 79 K CA -0.875 55.296 56.287 -0.193 0.000 0.865 79 K CB 1.965 34.383 32.500 -0.136 0.000 1.444 79 K HN -0.252 nan 8.250 nan 0.000 0.433 80 E N 0.729 120.803 120.200 -0.210 0.000 2.409 80 E HA 0.189 4.539 4.350 0.001 0.000 0.257 80 E C -0.590 176.034 176.600 0.040 0.000 1.150 80 E CA -0.004 56.359 56.400 -0.062 0.000 0.942 80 E CB 1.102 30.767 29.700 -0.059 0.000 0.979 80 E HN 0.477 nan 8.360 nan 0.000 0.447 81 S N -0.083 115.714 115.700 0.161 0.000 2.599 81 S HA 0.524 4.995 4.470 0.001 0.000 0.287 81 S C -1.030 173.598 174.600 0.046 0.000 1.105 81 S CA -0.904 57.358 58.200 0.103 0.000 0.899 81 S CB 1.766 65.114 63.200 0.247 0.000 1.100 81 S HN 0.368 nan 8.310 nan 0.000 0.482 82 V N 0.439 120.162 119.914 -0.318 0.000 2.823 82 V HA 0.810 4.931 4.120 0.001 0.000 0.312 82 V C -1.785 173.759 176.094 -0.916 0.000 1.072 82 V CA -0.744 61.240 62.300 -0.527 0.000 0.937 82 V CB 0.991 32.420 31.823 -0.656 0.000 1.013 82 V HN 0.886 nan 8.190 nan 0.000 0.430 83 Y N -0.089 119.933 120.300 -0.463 0.000 2.615 83 Y HA 0.601 5.151 4.550 0.001 0.000 0.341 83 Y C -1.062 174.579 175.900 -0.432 0.000 1.089 83 Y CA -0.974 56.914 58.100 -0.353 0.000 1.049 83 Y CB 1.965 40.362 38.460 -0.105 0.000 1.296 83 Y HN 0.730 nan 8.280 nan 0.000 0.470 84 W N 3.329 124.658 121.300 0.049 0.000 2.316 84 W HA 0.548 5.208 4.660 0.001 0.000 0.308 84 W C -0.825 175.635 176.519 -0.097 0.000 1.106 84 W CA -0.632 56.684 57.345 -0.049 0.000 1.262 84 W CB 1.156 30.584 29.460 -0.053 0.000 1.233 84 W HN 0.191 nan 8.180 nan 0.000 0.447 85 L N 5.936 127.244 121.223 0.141 0.000 2.281 85 L HA 0.360 4.700 4.340 0.001 0.000 0.285 85 L C -0.398 176.372 176.870 -0.168 0.000 1.074 85 L CA -0.011 54.807 54.840 -0.037 0.000 0.817 85 L CB -0.004 42.045 42.059 -0.016 0.000 1.168 85 L HN 0.344 nan 8.230 nan 0.000 0.434 86 N N 6.224 124.629 118.700 -0.492 0.000 2.362 86 N HA 0.415 5.156 4.740 0.001 0.000 0.298 86 N C -1.441 173.740 175.510 -0.547 0.000 1.048 86 N CA -0.500 52.099 53.050 -0.752 0.000 0.858 86 N CB 2.573 40.038 38.487 -1.702 0.000 1.218 86 N HN 0.572 nan 8.380 nan 0.000 0.488 87 L N 2.393 123.461 121.223 -0.258 0.000 2.372 87 L HA 0.287 4.627 4.340 0.001 0.000 0.273 87 L C -0.986 175.916 176.870 0.054 0.000 0.989 87 L CA -0.579 54.249 54.840 -0.020 0.000 0.841 87 L CB 1.652 43.736 42.059 0.043 0.000 1.225 87 L HN 0.496 nan 8.230 nan 0.000 0.414 88 Q N 3.508 123.420 119.800 0.187 0.000 2.333 88 Q HA 0.303 4.643 4.340 0.001 0.000 0.265 88 Q C -0.947 175.151 176.000 0.164 0.000 0.989 88 Q CA -0.583 55.352 55.803 0.219 0.000 0.842 88 Q CB 1.560 30.523 28.738 0.375 0.000 1.262 88 Q HN 0.643 nan 8.270 nan 0.000 0.451 89 D N 2.958 123.449 120.400 0.151 0.000 2.283 89 D HA 0.352 4.992 4.640 0.001 0.000 0.248 89 D C -0.564 175.870 176.300 0.223 0.000 1.072 89 D CA -0.277 53.843 54.000 0.200 0.000 0.929 89 D CB 0.857 41.786 40.800 0.215 0.000 1.182 89 D HN 0.594 nan 8.370 nan 0.000 0.433 90 I N 1.018 121.725 120.570 0.228 0.000 2.521 90 I HA 0.239 4.409 4.170 0.001 0.000 0.277 90 I C -2.432 173.623 176.117 -0.104 0.000 1.054 90 I CA -2.179 59.170 61.300 0.082 0.000 1.117 90 I CB 1.776 39.809 38.000 0.055 0.000 1.217 90 I HN 0.120 nan 8.210 nan 0.000 0.469 91 P HA 0.127 nan 4.420 nan 0.000 0.269 91 P C -2.320 174.703 177.300 -0.462 0.000 1.215 91 P CA -0.787 61.892 63.100 -0.702 0.000 0.780 91 P CB -0.252 31.264 31.700 -0.307 0.000 0.898 92 P HA 0.127 nan 4.420 nan 0.000 0.274 92 P C -0.524 176.674 177.300 -0.171 0.000 1.237 92 P CA -0.241 62.699 63.100 -0.266 0.000 0.793 92 P CB 0.419 31.977 31.700 -0.235 0.000 0.977 93 A N 2.408 125.163 122.820 -0.108 0.000 2.507 93 A HA 0.163 4.484 4.320 0.001 0.000 0.235 93 A C 0.423 177.968 177.584 -0.064 0.000 1.070 93 A CA -0.063 51.931 52.037 -0.072 0.000 0.768 93 A CB -0.596 18.374 19.000 -0.049 0.000 1.011 93 A HN 0.549 nan 8.150 nan 0.000 0.502 94 L N 1.012 122.207 121.223 -0.047 0.000 2.334 94 L HA 0.437 4.777 4.340 0.001 0.000 0.277 94 L C 1.939 178.793 176.870 -0.026 0.000 1.075 94 L CA 0.070 54.889 54.840 -0.035 0.000 0.804 94 L CB 0.983 43.026 42.059 -0.026 0.000 1.174 94 L HN 1.109 nan 8.230 nan 0.000 0.438 95 E N 3.046 123.233 120.200 -0.021 0.000 2.033 95 E HA -0.066 4.284 4.350 0.001 0.000 0.199 95 E C 1.051 177.643 176.600 -0.013 0.000 1.011 95 E CA 1.675 58.066 56.400 -0.016 0.000 0.815 95 E CB -0.508 29.184 29.700 -0.012 0.000 0.755 95 E HN 0.943 nan 8.360 nan 0.000 0.451 96 G N -0.736 108.058 108.800 -0.011 0.000 3.356 96 G HA2 0.424 4.385 3.960 0.001 0.000 0.178 96 G HA3 0.424 4.385 3.960 0.001 0.000 0.178 96 G C 0.581 175.476 174.900 -0.008 0.000 1.175 96 G CA 0.550 45.645 45.100 -0.008 0.000 0.840 96 G HN 0.945 nan 8.290 nan 0.000 0.658 97 S N -1.228 114.468 115.700 -0.006 0.000 2.632 97 S HA 0.743 5.214 4.470 0.001 0.000 0.267 97 S C 0.330 174.928 174.600 -0.004 0.000 1.276 97 S CA 0.626 58.823 58.200 -0.005 0.000 0.998 97 S CB 1.165 64.363 63.200 -0.003 0.000 0.953 97 S HN 2.320 nan 8.310 nan 0.000 0.547 98 G N 0.278 109.076 108.800 -0.002 0.000 2.350 98 G HA2 0.268 4.229 3.960 0.001 0.000 0.282 98 G HA3 0.268 4.229 3.960 0.001 0.000 0.282 98 G C -1.727 173.173 174.900 0.001 0.000 1.314 98 G CA -0.686 44.413 45.100 -0.000 0.000 0.915 98 G HN 0.893 nan 8.290 nan 0.000 0.499 99 I N 0.804 121.377 120.570 0.004 0.000 2.509 99 I HA 0.663 4.834 4.170 0.001 0.000 0.293 99 I C 0.309 176.432 176.117 0.010 0.000 1.020 99 I CA -0.978 60.327 61.300 0.007 0.000 1.088 99 I CB 2.093 40.100 38.000 0.012 0.000 1.267 99 I HN 0.926 nan 8.210 nan 0.000 0.430 100 A N 5.973 128.799 122.820 0.010 0.000 2.331 100 A HA 0.770 5.091 4.320 0.001 0.000 0.320 100 A C -0.827 176.779 177.584 0.036 0.000 1.138 100 A CA -0.516 51.529 52.037 0.013 0.000 0.790 100 A CB 1.368 20.359 19.000 -0.015 0.000 1.206 100 A HN 0.418 nan 8.150 nan 0.000 0.470 101 V N 1.682 121.636 119.914 0.067 0.000 2.427 101 V HA 0.682 4.802 4.120 0.001 0.000 0.286 101 V C 0.517 176.693 176.094 0.137 0.000 1.034 101 V CA -0.081 62.271 62.300 0.087 0.000 0.893 101 V CB 1.186 33.062 31.823 0.087 0.000 0.982 101 V HN 1.172 nan 8.190 nan 0.000 0.452 102 A N 5.977 128.865 122.820 0.114 0.000 2.355 102 A HA 0.894 5.214 4.320 0.001 0.000 0.317 102 A C -1.013 176.635 177.584 0.107 0.000 1.094 102 A CA -0.576 51.548 52.037 0.144 0.000 0.764 102 A CB 1.098 20.166 19.000 0.113 0.000 1.230 102 A HN 0.780 nan 8.150 nan 0.000 0.448 103 L N 2.030 123.318 121.223 0.109 0.000 2.341 103 L HA 0.620 4.960 4.340 0.001 0.000 0.278 103 L C 0.301 177.212 176.870 0.069 0.000 1.005 103 L CA -0.560 54.319 54.840 0.065 0.000 0.818 103 L CB 1.868 43.946 42.059 0.032 0.000 1.259 103 L HN 0.844 nan 8.230 nan 0.000 0.418 104 R N 1.769 122.301 120.500 0.054 0.000 2.310 104 R HA 0.414 4.755 4.340 0.001 0.000 0.324 104 R C -0.621 175.679 176.300 -0.000 0.000 0.955 104 R CA -0.305 55.823 56.100 0.048 0.000 0.830 104 R CB 1.677 32.023 30.300 0.077 0.000 1.154 104 R HN 0.680 nan 8.270 nan 0.000 0.458 105 T N 2.089 116.635 114.554 -0.014 0.000 2.829 105 T HA 0.306 4.656 4.350 0.001 0.000 0.282 105 T C -0.645 174.014 174.700 -0.069 0.000 0.990 105 T CA -0.719 61.364 62.100 -0.028 0.000 1.028 105 T CB 1.115 69.985 68.868 0.004 0.000 0.951 105 T HN 0.605 nan 8.240 nan 0.000 0.460 106 K N 4.597 124.948 120.400 -0.081 0.000 2.394 106 K HA 0.604 4.924 4.320 0.001 0.000 0.260 106 K C -1.513 175.094 176.600 0.012 0.000 0.967 106 K CA -0.810 55.408 56.287 -0.115 0.000 0.855 106 K CB 0.651 32.983 32.500 -0.279 0.000 1.101 106 K HN 0.575 nan 8.250 nan 0.000 0.433 107 L N 2.409 123.716 121.223 0.141 0.000 2.309 107 L HA 0.504 4.844 4.340 0.001 0.000 0.261 107 L C -0.437 176.626 176.870 0.322 0.000 1.021 107 L CA -0.992 53.988 54.840 0.233 0.000 0.823 107 L CB 1.430 43.613 42.059 0.207 0.000 1.366 107 L HN 0.416 nan 8.230 nan 0.000 0.423 108 K N 1.486 122.005 120.400 0.197 0.000 2.339 108 K HA 0.419 4.739 4.320 0.001 0.000 0.286 108 K C -1.053 175.441 176.600 -0.177 0.000 1.050 108 K CA -0.477 55.713 56.287 -0.162 0.000 0.956 108 K CB 1.040 33.303 32.500 -0.395 0.000 0.990 108 K HN 0.308 nan 8.250 nan 0.000 0.475 109 L N 5.145 126.203 121.223 -0.276 0.000 2.295 109 L HA 0.370 4.711 4.340 0.001 0.000 0.281 109 L C -1.349 175.400 176.870 -0.203 0.000 1.018 109 L CA -0.301 54.462 54.840 -0.128 0.000 0.841 109 L CB 0.138 42.140 42.059 -0.095 0.000 1.218 109 L HN 0.367 nan 8.230 nan 0.000 0.424 110 F N 4.478 124.468 119.950 0.067 0.000 2.396 110 F HA 0.285 4.813 4.527 0.001 0.000 0.343 110 F C -0.296 175.597 175.800 0.155 0.000 1.104 110 F CA -0.028 58.020 58.000 0.080 0.000 1.161 110 F CB 0.718 39.736 39.000 0.030 0.000 1.146 110 F HN 0.421 nan 8.300 nan 0.000 0.522 111 Y N 4.290 124.740 120.300 0.249 0.000 2.335 111 Y HA 0.440 4.990 4.550 0.001 0.000 0.339 111 Y C -0.304 175.712 175.900 0.194 0.000 0.987 111 Y CA -1.091 57.138 58.100 0.216 0.000 1.140 111 Y CB 0.672 39.263 38.460 0.219 0.000 1.173 111 Y HN 0.554 nan 8.280 nan 0.000 0.486 112 R N 8.627 128.885 120.500 -0.404 0.000 2.272 112 R HA 0.433 4.774 4.340 0.001 0.000 0.323 112 R C -2.850 173.152 176.300 -0.495 0.000 1.002 112 R CA -2.158 53.758 56.100 -0.305 0.000 0.900 112 R CB 0.755 31.000 30.300 -0.092 0.000 1.151 112 R HN 0.461 nan 8.270 nan 0.000 0.507 113 P HA -0.028 nan 4.420 nan 0.000 0.267 113 P C 0.459 177.697 177.300 -0.103 0.000 1.201 113 P CA 0.352 63.332 63.100 -0.201 0.000 0.775 113 P CB 0.734 32.428 31.700 -0.010 0.000 0.854 114 K N 2.459 122.843 120.400 -0.028 0.000 2.034 114 K HA -0.273 4.048 4.320 0.001 0.000 0.214 114 K C 2.143 178.743 176.600 0.002 0.000 1.051 114 K CA 2.715 59.002 56.287 -0.000 0.000 0.931 114 K CB -2.001 30.517 32.500 0.029 0.000 0.715 114 K HN 0.580 nan 8.250 nan 0.000 0.446 115 A N 0.460 123.281 122.820 0.002 0.000 1.986 115 A HA -0.008 4.313 4.320 0.001 0.000 0.220 115 A C 2.282 179.877 177.584 0.018 0.000 1.171 115 A CA 1.713 53.754 52.037 0.007 0.000 0.640 115 A CB -0.283 18.716 19.000 -0.001 0.000 0.811 115 A HN 0.498 nan 8.150 nan 0.000 0.451 116 L N -0.703 120.524 121.223 0.006 0.000 2.607 116 L HA 0.164 4.504 4.340 0.001 0.000 0.228 116 L C 1.664 178.619 176.870 0.142 0.000 1.123 116 L CA -0.184 54.703 54.840 0.079 0.000 0.890 116 L CB -0.134 41.870 42.059 -0.093 0.000 1.103 116 L HN 0.325 nan 8.230 nan 0.000 0.468 117 L N 0.898 122.155 121.223 0.056 0.000 2.261 117 L HA -0.202 4.138 4.340 0.001 0.000 0.216 117 L C 2.521 179.409 176.870 0.031 0.000 1.114 117 L CA 1.746 56.607 54.840 0.035 0.000 0.777 117 L CB -0.494 41.570 42.059 0.009 0.000 0.910 117 L HN 0.497 nan 8.230 nan 0.000 0.440 118 E N -0.674 119.551 120.200 0.041 0.000 2.539 118 E HA 0.208 4.559 4.350 0.001 0.000 0.215 118 E C 1.849 178.453 176.600 0.006 0.000 0.965 118 E CA 0.549 56.957 56.400 0.013 0.000 1.019 118 E CB -0.039 29.669 29.700 0.012 0.000 1.059 118 E HN 0.441 nan 8.360 nan 0.000 0.496 119 G N 0.441 109.283 108.800 0.069 0.000 2.453 119 G HA2 0.080 4.040 3.960 0.001 0.000 0.215 119 G HA3 0.080 4.040 3.960 0.001 0.000 0.215 119 G C 1.976 176.725 174.900 -0.251 0.000 1.147 119 G CA 1.509 46.649 45.100 0.067 0.000 0.802 119 G HN 0.714 nan 8.290 nan 0.000 0.535 120 R N 0.050 120.238 120.500 -0.520 0.000 2.122 120 R HA 0.043 4.383 4.340 0.001 0.000 0.236 120 R C 2.529 178.545 176.300 -0.473 0.000 1.129 120 R CA 3.613 59.102 56.100 -1.019 0.000 0.925 120 R CB -1.844 28.135 30.300 -0.535 0.000 0.850 120 R HN 1.436 nan 8.270 nan 0.000 0.431 121 K N -1.730 118.514 120.400 -0.259 0.000 3.184 121 K HA -0.063 4.258 4.320 0.001 0.000 0.301 121 K C 2.040 178.549 176.600 -0.152 0.000 1.170 121 K CA 2.038 58.230 56.287 -0.158 0.000 0.897 121 K CB -2.638 29.792 32.500 -0.117 0.000 1.218 121 K HN 2.746 nan 8.250 nan 0.000 0.441 122 G N -2.426 106.256 108.800 -0.197 0.000 2.914 122 G HA2 0.349 4.309 3.960 0.001 0.000 0.254 122 G HA3 0.349 4.309 3.960 0.001 0.000 0.254 122 G C 0.533 175.358 174.900 -0.126 0.000 1.449 122 G CA 2.256 47.264 45.100 -0.153 0.000 0.925 122 G HN 2.307 nan 8.290 nan 0.000 0.555 123 A N -2.882 119.870 122.820 -0.113 0.000 2.829 123 A HA 0.254 4.574 4.320 0.001 0.000 0.267 123 A C 1.434 178.953 177.584 -0.109 0.000 1.370 123 A CA 2.626 54.598 52.037 -0.108 0.000 0.900 123 A CB -2.371 16.581 19.000 -0.080 0.000 1.044 123 A HN 2.803 nan 8.150 nan 0.000 0.691 124 E N 0.898 121.038 120.200 -0.102 0.000 2.037 124 E HA 0.324 4.674 4.350 0.001 0.000 0.253 124 E C 0.486 177.021 176.600 -0.109 0.000 1.265 124 E CA 0.646 57.031 56.400 -0.025 0.000 0.972 124 E CB -0.878 28.939 29.700 0.195 0.000 1.054 124 E HN 1.001 nan 8.360 nan 0.000 0.432 125 E N 1.793 121.945 120.200 -0.081 0.000 2.496 125 E HA 0.219 4.569 4.350 0.001 0.000 0.202 125 E C 1.245 177.822 176.600 -0.038 0.000 1.021 125 E CA 0.126 56.463 56.400 -0.104 0.000 1.015 125 E CB 0.610 30.255 29.700 -0.090 0.000 1.102 125 E HN 0.424 nan 8.360 nan 0.000 0.452 126 G N 1.394 110.207 108.800 0.022 0.000 2.744 126 G HA2 0.029 3.989 3.960 0.001 0.000 0.211 126 G HA3 0.029 3.989 3.960 0.001 0.000 0.211 126 G C 0.904 175.840 174.900 0.059 0.000 1.143 126 G CA -0.311 44.822 45.100 0.054 0.000 0.788 126 G HN 0.193 nan 8.290 nan 0.000 0.534 127 I N 1.859 122.456 120.570 0.046 0.000 3.058 127 I HA 0.022 4.193 4.170 0.001 0.000 0.299 127 I C 0.754 176.884 176.117 0.023 0.000 1.238 127 I CA 0.704 62.030 61.300 0.045 0.000 1.423 127 I CB 0.113 38.099 38.000 -0.022 0.000 1.330 127 I HN 0.221 nan 8.210 nan 0.000 0.589 128 S N 5.603 121.320 115.700 0.029 0.000 2.569 128 S HA 0.733 5.203 4.470 0.001 0.000 0.280 128 S C -0.869 173.740 174.600 0.015 0.000 1.111 128 S CA -1.042 57.169 58.200 0.019 0.000 0.887 128 S CB 2.185 65.399 63.200 0.024 0.000 1.095 128 S HN 0.426 nan 8.310 nan 0.000 0.476 129 L N 1.837 123.065 121.223 0.008 0.000 2.287 129 L HA 0.524 4.864 4.340 0.001 0.000 0.287 129 L C -0.149 176.726 176.870 0.009 0.000 1.022 129 L CA -0.359 54.485 54.840 0.007 0.000 0.814 129 L CB 1.426 43.486 42.059 0.002 0.000 1.217 129 L HN 0.694 nan 8.230 nan 0.000 0.420 130 Q N 1.808 121.614 119.800 0.011 0.000 2.365 130 Q HA 0.479 4.820 4.340 0.001 0.000 0.269 130 Q C -0.982 175.023 176.000 0.009 0.000 1.061 130 Q CA -0.685 55.125 55.803 0.011 0.000 0.816 130 Q CB 2.873 31.619 28.738 0.013 0.000 1.325 130 Q HN 0.538 nan 8.270 nan 0.000 0.446 131 S N 1.478 117.183 115.700 0.008 0.000 2.585 131 S HA 0.514 4.985 4.470 0.001 0.000 0.277 131 S C -0.426 174.179 174.600 0.007 0.000 1.241 131 S CA -0.705 57.499 58.200 0.007 0.000 1.041 131 S CB 0.557 63.760 63.200 0.006 0.000 0.987 131 S HN 0.315 nan 8.310 nan 0.000 0.512 132 R N 1.570 122.074 120.500 0.007 0.000 2.803 132 R HA 0.387 4.727 4.340 0.001 0.000 0.276 132 R C -2.232 174.072 176.300 0.006 0.000 0.978 132 R CA -2.436 53.668 56.100 0.007 0.000 0.939 132 R CB -0.312 29.993 30.300 0.008 0.000 1.179 132 R HN 0.284 nan 8.270 nan 0.000 0.472 133 P HA -0.096 nan 4.420 nan 0.000 0.221 133 P C 0.340 177.643 177.300 0.005 0.000 1.145 133 P CA 0.940 64.043 63.100 0.005 0.000 0.795 133 P CB 0.363 32.066 31.700 0.005 0.000 0.775 134 D N -0.697 119.707 120.400 0.006 0.000 2.191 134 D HA -0.152 4.489 4.640 0.001 0.000 0.195 134 D C 1.805 178.109 176.300 0.005 0.000 1.003 134 D CA 2.143 56.147 54.000 0.006 0.000 0.867 134 D CB -0.801 40.003 40.800 0.006 0.000 0.926 134 D HN 0.260 nan 8.370 nan 0.000 0.450 135 G N -0.445 108.358 108.800 0.005 0.000 2.175 135 G HA2 -0.316 3.644 3.960 0.001 0.000 0.244 135 G HA3 -0.316 3.644 3.960 0.001 0.000 0.244 135 G C 0.416 175.319 174.900 0.005 0.000 0.982 135 G CA 0.112 45.214 45.100 0.005 0.000 0.641 135 G HN 0.354 nan 8.290 nan 0.000 0.527 136 R N 0.544 121.048 120.500 0.006 0.000 2.457 136 R HA 0.547 4.887 4.340 0.001 0.000 0.284 136 R C -0.139 176.165 176.300 0.007 0.000 1.024 136 R CA 0.003 56.107 56.100 0.007 0.000 1.025 136 R CB 0.715 31.019 30.300 0.008 0.000 1.063 136 R HN 0.166 nan 8.270 nan 0.000 0.493 137 T N 3.573 118.131 114.554 0.007 0.000 2.837 137 T HA 0.382 4.732 4.350 0.001 0.000 0.285 137 T C -0.106 174.599 174.700 0.010 0.000 0.984 137 T CA -0.466 61.639 62.100 0.007 0.000 1.049 137 T CB 0.919 69.790 68.868 0.005 0.000 0.947 137 T HN 0.194 nan 8.240 nan 0.000 0.472 138 M N 3.454 123.060 119.600 0.011 0.000 2.190 138 M HA 0.363 4.844 4.480 0.001 0.000 0.312 138 M C -0.797 175.513 176.300 0.017 0.000 0.990 138 M CA -1.111 54.198 55.300 0.015 0.000 0.927 138 M CB 1.323 33.933 32.600 0.016 0.000 1.571 138 M HN 0.426 nan 8.290 nan 0.000 0.427 139 L N 5.191 126.425 121.223 0.019 0.000 2.369 139 L HA 0.378 4.718 4.340 0.001 0.000 0.279 139 L C -0.829 176.062 176.870 0.034 0.000 1.108 139 L CA 0.169 55.023 54.840 0.023 0.000 0.852 139 L CB 0.453 42.525 42.059 0.021 0.000 1.169 139 L HN 0.486 nan 8.230 nan 0.000 0.452 140 V N 5.318 125.255 119.914 0.039 0.000 2.487 140 V HA 0.273 4.393 4.120 0.001 0.000 0.298 140 V C 0.244 176.382 176.094 0.073 0.000 1.028 140 V CA -0.818 61.511 62.300 0.049 0.000 0.860 140 V CB 1.581 33.427 31.823 0.038 0.000 0.991 140 V HN 0.779 nan 8.190 nan 0.000 0.427 141 N N 2.845 121.602 118.700 0.095 0.000 2.671 141 N HA 0.019 4.760 4.740 0.001 0.000 0.274 141 N C 1.064 176.639 175.510 0.108 0.000 1.188 141 N CA 0.120 53.257 53.050 0.146 0.000 1.065 141 N CB 0.575 39.165 38.487 0.171 0.000 1.415 141 N HN 0.873 nan 8.380 nan 0.000 0.511 142 T N -1.271 113.345 114.554 0.103 0.000 3.194 142 T HA -0.043 4.307 4.350 0.001 0.000 0.251 142 T C 1.179 175.934 174.700 0.091 0.000 1.132 142 T CA -0.175 61.970 62.100 0.075 0.000 1.028 142 T CB -0.203 68.700 68.868 0.058 0.000 0.976 142 T HN 0.446 nan 8.240 nan 0.000 0.535 143 T N -0.220 114.422 114.554 0.147 0.000 2.902 143 T HA 0.429 4.780 4.350 0.001 0.000 0.280 143 T C -2.400 172.339 174.700 0.064 0.000 0.992 143 T CA -1.870 60.337 62.100 0.178 0.000 1.015 143 T CB 1.471 70.559 68.868 0.368 0.000 1.044 143 T HN -0.152 nan 8.240 nan 0.000 0.520 144 P HA 0.242 nan 4.420 nan 0.000 0.257 144 P C -1.021 175.945 177.300 -0.556 0.000 1.325 144 P CA 0.037 62.972 63.100 -0.276 0.000 0.850 144 P CB -0.343 31.127 31.700 -0.384 0.000 1.324 145 Y N -0.517 119.613 120.300 -0.284 0.000 2.446 145 Y HA 0.405 4.955 4.550 0.001 0.000 0.345 145 Y C 0.804 176.192 175.900 -0.854 0.000 0.984 145 Y CA -1.326 56.457 58.100 -0.528 0.000 1.058 145 Y CB 1.334 39.446 38.460 -0.580 0.000 1.220 145 Y HN -0.298 nan 8.280 nan 0.000 0.455 146 I N 3.864 124.171 120.570 -0.439 0.000 2.441 146 I HA 0.206 4.376 4.170 0.001 0.000 0.287 146 I C -0.684 175.173 176.117 -0.434 0.000 1.049 146 I CA 0.198 61.311 61.300 -0.312 0.000 1.381 146 I CB 0.285 38.331 38.000 0.077 0.000 1.409 146 I HN 0.415 nan 8.210 nan 0.000 0.523 147 F N 3.728 123.717 119.950 0.064 0.000 2.594 147 F HA 0.722 5.250 4.527 0.001 0.000 0.335 147 F C 0.295 176.129 175.800 0.056 0.000 1.058 147 F CA -0.966 57.048 58.000 0.023 0.000 0.981 147 F CB 1.681 40.688 39.000 0.011 0.000 1.289 147 F HN 0.382 nan 8.300 nan 0.000 0.490 148 A N 2.408 125.385 122.820 0.263 0.000 2.893 148 A HA 0.600 4.920 4.320 0.001 0.000 0.333 148 A C -0.751 176.902 177.584 0.114 0.000 1.152 148 A CA -0.372 51.768 52.037 0.172 0.000 0.782 148 A CB -0.418 18.678 19.000 0.159 0.000 1.108 148 A HN 0.647 nan 8.150 nan 0.000 0.469 149 I N 1.185 121.813 120.570 0.098 0.000 2.638 149 I HA 0.333 4.503 4.170 0.001 0.000 0.286 149 I C 1.477 177.616 176.117 0.037 0.000 1.088 149 I CA 0.340 61.664 61.300 0.040 0.000 1.397 149 I CB 1.542 39.556 38.000 0.022 0.000 1.414 149 I HN 0.572 nan 8.210 nan 0.000 0.566 150 G N 3.272 112.082 108.800 0.017 0.000 2.789 150 G HA2 0.068 4.028 3.960 0.001 0.000 0.207 150 G HA3 0.068 4.028 3.960 0.001 0.000 0.207 150 G C 0.579 175.486 174.900 0.011 0.000 1.153 150 G CA 0.066 45.177 45.100 0.019 0.000 0.847 150 G HN 0.539 nan 8.290 nan 0.000 0.615 162 T N -2.419 112.140 114.554 0.009 0.000 2.606 162 T HA 0.477 4.828 4.350 0.001 0.000 0.246 162 T C -1.702 173.006 174.700 0.013 0.000 2.105 162 T CA 0.578 62.684 62.100 0.011 0.000 0.967 162 T CB -0.061 68.812 68.868 0.009 0.000 2.295 162 T HN 2.535 nan 8.240 nan 0.000 0.402 163 D N -0.002 120.406 120.400 0.014 0.000 5.589 163 D HA -0.077 4.564 4.640 0.001 0.000 0.228 163 D C 0.496 176.807 176.300 0.018 0.000 1.675 163 D CA 0.888 54.897 54.000 0.015 0.000 1.397 163 D CB -0.508 40.301 40.800 0.015 0.000 0.554 163 D HN 0.898 nan 8.370 nan 0.000 0.288 164 N N 2.621 121.332 118.700 0.018 0.000 2.007 164 N HA -0.141 4.600 4.740 0.001 0.000 0.197 164 N C 2.091 177.615 175.510 0.024 0.000 1.050 164 N CA 3.381 56.443 53.050 0.020 0.000 0.856 164 N CB -0.746 37.751 38.487 0.017 0.000 1.050 164 N HN 0.503 nan 8.380 nan 0.000 0.423 165 G N -1.546 107.268 108.800 0.023 0.000 2.442 165 G HA2 -0.230 3.730 3.960 0.001 0.000 0.219 165 G HA3 -0.230 3.730 3.960 0.001 0.000 0.219 165 G C 1.529 176.447 174.900 0.030 0.000 1.141 165 G CA 1.506 46.622 45.100 0.026 0.000 0.763 165 G HN 0.468 nan 8.290 nan 0.000 0.554 166 T N -0.143 114.427 114.554 0.028 0.000 2.857 166 T HA -0.089 4.262 4.350 0.001 0.000 0.266 166 T C 2.574 177.295 174.700 0.035 0.000 1.048 166 T CA 1.749 63.867 62.100 0.030 0.000 1.139 166 T CB -0.330 68.552 68.868 0.024 0.000 0.874 166 T HN 0.425 nan 8.240 nan 0.000 0.455 167 T N 1.096 115.670 114.554 0.034 0.000 2.867 167 T HA -0.116 4.234 4.350 0.001 0.000 0.268 167 T C 2.014 176.744 174.700 0.049 0.000 1.057 167 T CA 0.960 63.083 62.100 0.038 0.000 1.136 167 T CB -0.245 68.642 68.868 0.032 0.000 0.874 167 T HN 0.122 nan 8.240 nan 0.000 0.466 168 Q N 0.721 120.550 119.800 0.049 0.000 2.084 168 Q HA -0.054 4.286 4.340 0.001 0.000 0.202 168 Q C 2.819 178.861 176.000 0.070 0.000 0.978 168 Q CA 2.325 58.165 55.803 0.061 0.000 0.844 168 Q CB -0.719 28.052 28.738 0.054 0.000 0.898 168 Q HN 0.784 nan 8.270 nan 0.000 0.426 169 K N 0.536 120.971 120.400 0.060 0.000 2.211 169 K HA 0.043 4.363 4.320 0.001 0.000 0.203 169 K C 2.146 178.788 176.600 0.070 0.000 1.050 169 K CA 1.415 57.739 56.287 0.061 0.000 0.945 169 K CB -1.463 31.066 32.500 0.049 0.000 0.732 169 K HN 0.305 nan 8.250 nan 0.000 0.451 170 L N -0.252 121.013 121.223 0.069 0.000 2.270 170 L HA 0.399 4.739 4.340 0.001 0.000 0.210 170 L C 2.658 179.587 176.870 0.098 0.000 1.104 170 L CA 1.269 56.155 54.840 0.077 0.000 0.804 170 L CB -0.942 41.152 42.059 0.059 0.000 0.937 170 L HN 0.435 nan 8.230 nan 0.000 0.450 171 L N -1.415 119.866 121.223 0.097 0.000 2.217 171 L HA 0.008 4.349 4.340 0.001 0.000 0.211 171 L C 1.738 178.690 176.870 0.137 0.000 1.107 171 L CA 0.955 55.864 54.840 0.116 0.000 0.783 171 L CB 0.023 42.149 42.059 0.111 0.000 0.919 171 L HN 0.580 nan 8.230 nan 0.000 0.442 172 M N 0.136 119.807 119.600 0.119 0.000 3.074 172 M HA 0.286 4.766 4.480 0.001 0.000 0.252 172 M C -0.344 176.007 176.300 0.084 0.000 1.181 172 M CA -0.321 55.038 55.300 0.099 0.000 0.771 172 M CB 0.190 32.834 32.600 0.073 0.000 1.375 172 M HN -0.019 nan 8.290 nan 0.000 0.512 173 F N 3.315 123.336 119.950 0.118 0.000 2.464 173 F HA 0.559 5.087 4.527 0.001 0.000 0.353 173 F C -0.067 175.785 175.800 0.087 0.000 1.191 173 F CA -0.744 57.327 58.000 0.118 0.000 1.147 173 F CB -0.620 38.484 39.000 0.173 0.000 1.294 173 F HN 0.368 nan 8.300 nan 0.000 0.583 174 M N 3.851 123.474 119.600 0.038 0.000 2.359 174 M HA 0.362 4.842 4.480 0.001 0.000 0.322 174 M C -2.464 173.834 176.300 -0.003 0.000 1.166 174 M CA -1.754 53.541 55.300 -0.009 0.000 1.067 174 M CB 1.178 33.760 32.600 -0.029 0.000 1.523 174 M HN 0.242 nan 8.290 nan 0.000 0.467 175 P HA 0.009 nan 4.420 nan 0.000 0.262 175 P C 0.753 178.051 177.300 -0.003 0.000 1.182 175 P CA 1.205 64.293 63.100 -0.020 0.000 0.761 175 P CB 0.367 32.031 31.700 -0.060 0.000 0.795 176 G N 2.256 111.066 108.800 0.016 0.000 2.268 176 G HA2 -0.216 3.744 3.960 0.001 0.000 0.240 176 G HA3 -0.216 3.744 3.960 0.001 0.000 0.240 176 G C 0.143 175.056 174.900 0.021 0.000 1.010 176 G CA -0.138 44.971 45.100 0.015 0.000 0.618 176 G HN 0.498 nan 8.290 nan 0.000 0.516 177 D N 1.997 122.413 120.400 0.027 0.000 2.378 177 D HA 0.544 5.185 4.640 0.001 0.000 0.238 177 D C 0.709 177.033 176.300 0.040 0.000 1.180 177 D CA 1.360 55.379 54.000 0.032 0.000 0.895 177 D CB 0.683 41.507 40.800 0.040 0.000 1.192 177 D HN 1.083 nan 8.370 nan 0.000 0.438 178 E N -0.478 119.743 120.200 0.035 0.000 2.356 178 E HA 0.633 4.984 4.350 0.001 0.000 0.275 178 E C -1.466 175.154 176.600 0.032 0.000 0.904 178 E CA -0.826 55.594 56.400 0.034 0.000 0.757 178 E CB 1.884 31.600 29.700 0.027 0.000 1.232 178 E HN 0.228 nan 8.360 nan 0.000 0.442 179 V N 1.290 121.223 119.914 0.031 0.000 2.711 179 V HA 0.707 4.827 4.120 0.001 0.000 0.304 179 V C 0.309 176.416 176.094 0.022 0.000 1.097 179 V CA -0.234 62.083 62.300 0.028 0.000 0.906 179 V CB 1.223 33.066 31.823 0.033 0.000 1.015 179 V HN 1.299 nan 8.190 nan 0.000 0.427 180 Q N 3.185 122.996 119.800 0.019 0.000 2.255 180 Q HA 0.516 4.857 4.340 0.001 0.000 0.280 180 Q C -0.324 175.685 176.000 0.014 0.000 1.068 180 Q CA 0.425 56.237 55.803 0.015 0.000 0.911 180 Q CB 0.925 29.671 28.738 0.013 0.000 1.157 180 Q HN 1.558 nan 8.270 nan 0.000 0.380 181 V N -2.496 117.425 119.914 0.011 0.000 2.960 181 V HA 0.932 5.052 4.120 0.001 0.000 0.315 181 V C 0.757 176.855 176.094 0.006 0.000 1.087 181 V CA -0.459 61.847 62.300 0.009 0.000 0.982 181 V CB 1.390 33.217 31.823 0.007 0.000 1.039 181 V HN 0.946 nan 8.190 nan 0.000 0.437 182 K N 0.868 121.271 120.400 0.005 0.000 2.773 182 K HA 0.407 4.728 4.320 0.001 0.000 0.222 182 K C 1.755 178.356 176.600 0.002 0.000 0.985 182 K CA 1.356 57.645 56.287 0.003 0.000 1.126 182 K CB -1.192 31.309 32.500 0.003 0.000 0.919 182 K HN 2.542 nan 8.250 nan 0.000 0.487 183 G N 0.886 109.687 108.800 0.002 0.000 2.382 183 G HA2 -0.471 3.490 3.960 0.001 0.000 0.259 183 G HA3 -0.471 3.490 3.960 0.001 0.000 0.259 183 G C 1.107 176.006 174.900 -0.001 0.000 1.009 183 G CA 1.108 46.208 45.100 0.001 0.000 0.625 183 G HN 0.926 nan 8.290 nan 0.000 0.541 184 N N 0.085 118.783 118.700 -0.002 0.000 2.299 184 N HA 0.431 5.172 4.740 0.001 0.000 0.187 184 N C 1.115 176.621 175.510 -0.006 0.000 1.099 184 N CA 0.331 53.379 53.050 -0.004 0.000 0.867 184 N CB 0.239 38.725 38.487 -0.003 0.000 0.974 184 N HN 0.961 nan 8.380 nan 0.000 0.477 185 V N 1.370 121.280 119.914 -0.007 0.000 2.540 185 V HA 0.081 4.202 4.120 0.001 0.000 0.297 185 V C 1.099 177.185 176.094 -0.015 0.000 1.024 185 V CA 0.580 62.874 62.300 -0.011 0.000 1.105 185 V CB 0.867 32.684 31.823 -0.011 0.000 0.938 185 V HN 0.082 nan 8.190 nan 0.000 0.482 186 V N 3.342 123.244 119.914 -0.019 0.000 3.431 186 V HA 0.411 4.531 4.120 0.001 0.000 0.255 186 V C 0.863 176.938 176.094 -0.031 0.000 1.403 186 V CA 0.977 63.264 62.300 -0.022 0.000 1.101 186 V CB -0.285 31.527 31.823 -0.018 0.000 0.891 186 V HN 1.137 nan 8.190 nan 0.000 0.446 187 K N -0.045 120.335 120.400 -0.033 0.000 2.375 187 K HA 0.862 5.182 4.320 0.001 0.000 0.249 187 K C -1.278 175.293 176.600 -0.048 0.000 0.942 187 K CA -0.497 55.765 56.287 -0.043 0.000 0.806 187 K CB 2.405 34.883 32.500 -0.036 0.000 1.227 187 K HN -0.089 nan 8.250 nan 0.000 0.430 188 V N 2.333 122.206 119.914 -0.068 0.000 2.888 188 V HA 0.512 4.632 4.120 0.001 0.000 0.309 188 V C -1.787 174.256 176.094 -0.085 0.000 1.114 188 V CA -0.789 61.466 62.300 -0.075 0.000 0.940 188 V CB 2.290 34.053 31.823 -0.099 0.000 1.021 188 V HN 1.120 nan 8.190 nan 0.000 0.426 189 D N 2.468 122.829 120.400 -0.064 0.000 2.344 189 D HA 0.630 5.271 4.640 0.001 0.000 0.239 189 D C -0.359 175.909 176.300 -0.053 0.000 1.064 189 D CA -0.381 53.584 54.000 -0.058 0.000 0.829 189 D CB 1.801 42.581 40.800 -0.034 0.000 1.129 189 D HN 0.521 nan 8.370 nan 0.000 0.506 190 S N -0.546 115.112 115.700 -0.070 0.000 2.709 190 S HA 0.757 5.227 4.470 0.001 0.000 0.302 190 S C 0.284 174.873 174.600 -0.019 0.000 1.127 190 S CA -1.096 57.080 58.200 -0.041 0.000 0.905 190 S CB 0.767 63.913 63.200 -0.088 0.000 1.151 190 S HN 0.901 nan 8.310 nan 0.000 0.510 191 L N 0.420 121.652 121.223 0.015 0.000 2.385 191 L HA 0.723 5.064 4.340 0.001 0.000 0.281 191 L C 0.988 177.820 176.870 -0.063 0.000 1.106 191 L CA -0.087 54.748 54.840 -0.007 0.000 0.856 191 L CB -1.872 40.199 42.059 0.019 0.000 1.186 191 L HN 1.107 nan 8.230 nan 0.000 0.453 192 N N 1.501 120.140 118.700 -0.101 0.000 2.623 192 N HA 0.329 5.070 4.740 0.001 0.000 0.263 192 N C 0.796 176.055 175.510 -0.419 0.000 1.218 192 N CA 0.367 53.304 53.050 -0.187 0.000 0.949 192 N CB -0.545 37.864 38.487 -0.129 0.000 1.270 192 N HN 0.935 nan 8.380 nan 0.000 0.507 193 D N -2.434 117.724 120.400 -0.403 0.000 2.265 193 D HA -0.172 4.469 4.640 0.001 0.000 0.165 193 D C -0.068 175.923 176.300 -0.514 0.000 1.190 193 D CA 2.323 55.980 54.000 -0.571 0.000 1.121 193 D CB -0.842 39.456 40.800 -0.836 0.000 1.158 193 D HN 0.691 nan 8.370 nan 0.000 0.481 194 Y N -0.002 120.268 120.300 -0.050 0.000 2.888 194 Y HA 0.569 5.119 4.550 0.001 0.000 0.125 194 Y C 1.928 177.811 175.900 -0.028 0.000 0.880 194 Y CA 0.094 58.169 58.100 -0.042 0.000 1.860 194 Y CB -0.688 37.748 38.460 -0.041 0.000 1.224 194 Y HN -0.045 nan 8.280 nan 0.000 0.288 198 Q N -0.450 119.323 119.800 -0.045 0.000 1.804 198 Q HA 0.313 4.654 4.340 0.001 0.000 0.181 198 Q C 0.056 176.011 176.000 -0.074 0.000 0.815 198 Q CA 0.504 56.273 55.803 -0.056 0.000 0.870 198 Q CB -0.416 28.298 28.738 -0.040 0.000 1.250 198 Q HN 2.023 nan 8.270 nan 0.000 0.386 199 T N -1.889 112.614 114.554 -0.085 0.000 2.849 199 T HA 0.249 4.599 4.350 0.001 0.000 0.289 199 T C 0.551 175.180 174.700 -0.118 0.000 1.010 199 T CA 0.997 63.041 62.100 -0.094 0.000 1.161 199 T CB -0.664 68.142 68.868 -0.103 0.000 0.989 199 T HN 1.440 nan 8.240 nan 0.000 0.523 200 W N 0.423 121.667 121.300 -0.093 0.000 3.078 200 W HA 0.232 4.892 4.660 0.001 0.000 0.333 200 W C 0.511 176.983 176.519 -0.079 0.000 0.480 200 W CA -0.815 56.474 57.345 -0.094 0.000 0.459 200 W CB -2.462 26.916 29.460 -0.136 0.000 2.859 200 W HN 2.328 nan 8.180 nan 0.000 0.416 201 T N 0.847 115.364 114.554 -0.061 0.000 3.245 201 T HA 0.064 4.414 4.350 0.001 0.000 0.434 201 T C -0.205 174.460 174.700 -0.059 0.000 0.770 201 T CA 1.034 63.102 62.100 -0.052 0.000 2.278 201 T CB -1.811 67.028 68.868 -0.047 0.000 1.692 201 T HN 1.930 nan 8.240 nan 0.000 0.677 202 I N 1.316 121.854 120.570 -0.053 0.000 2.783 202 I HA 0.507 4.678 4.170 0.001 0.000 0.312 202 I C 1.469 177.568 176.117 -0.029 0.000 0.988 202 I CA -0.070 61.200 61.300 -0.051 0.000 1.182 202 I CB 0.979 38.949 38.000 -0.050 0.000 1.368 202 I HN 0.698 nan 8.210 nan 0.000 0.511 203 N N 0.162 118.850 118.700 -0.020 0.000 2.882 203 N HA -0.197 4.543 4.740 0.001 0.000 0.249 203 N C 0.099 175.606 175.510 -0.005 0.000 1.079 203 N CA 0.767 53.813 53.050 -0.006 0.000 0.800 203 N CB -0.657 37.827 38.487 -0.005 0.000 1.124 203 N HN 0.738 nan 8.380 nan 0.000 0.557 204 K N 0.000 120.395 120.400 -0.008 0.000 2.780 204 K HA 0.000 4.321 4.320 0.001 0.000 0.191 204 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 204 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543