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 3hoz_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSNTLFDDIF QVSEVDPGRY NKVCRIEAAS TTQDQCKLTL DINVELFPVA DATA SEQUENCE AQDSLTVTIA SSLNLXXXXX XXXXXTRSWR PPQAGDRSLA DDYDYVMYGT DATA SEQUENCE AYKFEEVSKD LIAVYYSFGG LLMRLEGNYR NLNNLKQENA YLLIRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 S N 0.533 116.239 115.700 0.009 0.000 2.761 2 S HA 0.831 5.301 4.470 -0.000 0.000 0.290 2 S C -1.735 172.874 174.600 0.016 0.000 1.222 2 S CA -0.283 57.928 58.200 0.018 0.000 0.954 2 S CB 1.937 65.147 63.200 0.017 0.000 1.281 2 S HN 0.764 nan 8.310 nan 0.000 0.527 3 N N -0.797 117.918 118.700 0.024 0.000 3.465 3 N HA 0.309 5.049 4.740 -0.000 0.000 0.244 3 N C -1.157 174.379 175.510 0.044 0.000 1.454 3 N CA 0.184 53.252 53.050 0.029 0.000 0.865 3 N CB 1.357 39.863 38.487 0.033 0.000 1.439 3 N HN 0.639 nan 8.380 nan 0.000 0.480 4 T N -0.032 114.554 114.554 0.054 0.000 2.748 4 T HA 0.400 4.750 4.350 -0.000 0.000 0.304 4 T C 0.660 175.422 174.700 0.103 0.000 1.041 4 T CA 0.299 62.446 62.100 0.078 0.000 1.033 4 T CB -0.027 68.894 68.868 0.089 0.000 0.995 4 T HN 0.355 nan 8.240 nan 0.000 0.536 5 L N 1.345 122.654 121.223 0.145 0.000 3.360 5 L HA 0.512 4.852 4.340 -0.000 0.000 0.303 5 L C -0.418 176.632 176.870 0.301 0.000 1.218 5 L CA -0.285 54.666 54.840 0.185 0.000 1.059 5 L CB 0.550 42.713 42.059 0.173 0.000 1.468 5 L HN 0.646 nan 8.230 nan 0.000 0.614 6 F N 0.084 120.087 119.950 0.090 0.000 2.686 6 F HA 0.431 4.958 4.527 -0.000 0.000 0.315 6 F C -2.251 173.621 175.800 0.120 0.000 1.088 6 F CA -0.766 57.305 58.000 0.118 0.000 1.034 6 F CB 1.360 40.432 39.000 0.120 0.000 1.280 6 F HN -0.230 nan 8.300 nan 0.000 0.463 7 D N 4.086 124.340 120.400 -0.244 0.000 2.927 7 D HA 0.477 5.117 4.640 -0.000 0.000 0.219 7 D C -2.139 174.026 176.300 -0.225 0.000 1.248 7 D CA 0.195 54.171 54.000 -0.039 0.000 0.861 7 D CB 2.578 43.394 40.800 0.027 0.000 1.677 7 D HN 0.713 nan 8.370 nan 0.000 0.511 8 D N 1.545 121.986 120.400 0.068 0.000 3.058 8 D HA 0.220 4.860 4.640 -0.000 0.000 0.275 8 D C -1.507 174.943 176.300 0.249 0.000 1.089 8 D CA -0.402 53.603 54.000 0.008 0.000 0.722 8 D CB 0.686 41.343 40.800 -0.238 0.000 1.454 8 D HN 0.299 nan 8.370 nan 0.000 0.453 9 I N 1.894 122.510 120.570 0.076 0.000 2.525 9 I HA 0.581 4.751 4.170 -0.000 0.000 0.301 9 I C -0.288 175.910 176.117 0.135 0.000 0.992 9 I CA -0.696 60.752 61.300 0.247 0.000 1.162 9 I CB 1.012 39.090 38.000 0.131 0.000 1.332 9 I HN 0.191 nan 8.210 nan 0.000 0.458 10 F N 1.850 121.849 119.950 0.082 0.000 2.654 10 F HA 0.544 5.071 4.527 -0.000 0.000 0.334 10 F C -0.094 175.738 175.800 0.054 0.000 1.078 10 F CA -0.961 57.081 58.000 0.070 0.000 0.986 10 F CB 1.159 40.206 39.000 0.079 0.000 1.362 10 F HN 0.296 nan 8.300 nan 0.000 0.498 11 Q N 0.597 120.548 119.800 0.252 0.000 2.321 11 Q HA 0.536 4.876 4.340 -0.000 0.000 0.270 11 Q C -1.567 174.507 176.000 0.123 0.000 1.032 11 Q CA -0.749 55.141 55.803 0.146 0.000 0.784 11 Q CB 2.121 30.913 28.738 0.091 0.000 1.264 11 Q HN 0.540 nan 8.270 nan 0.000 0.448 12 V N 4.008 123.973 119.914 0.085 0.000 2.519 12 V HA -0.113 4.007 4.120 -0.000 0.000 0.258 12 V C 1.493 177.612 176.094 0.043 0.000 0.989 12 V CA 1.191 63.521 62.300 0.051 0.000 1.170 12 V CB -0.148 31.688 31.823 0.022 0.000 1.066 12 V HN 0.940 nan 8.190 nan 0.000 0.469 13 S N 3.235 118.965 115.700 0.050 0.000 2.359 13 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 13 S C 0.814 175.430 174.600 0.026 0.000 1.035 13 S CA 1.683 59.907 58.200 0.040 0.000 1.018 13 S CB 0.102 63.328 63.200 0.044 0.000 0.876 13 S HN 0.855 nan 8.310 nan 0.000 0.448 14 E N -0.860 119.351 120.200 0.019 0.000 2.389 14 E HA 0.357 4.707 4.350 -0.000 0.000 0.281 14 E C -2.092 174.508 176.600 0.001 0.000 1.072 14 E CA -0.465 55.941 56.400 0.010 0.000 0.845 14 E CB 2.059 31.767 29.700 0.014 0.000 1.239 14 E HN 0.110 nan 8.360 nan 0.000 0.434 15 V N 1.940 121.851 119.914 -0.004 0.000 2.487 15 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 15 V C -0.547 175.547 176.094 0.000 0.000 1.028 15 V CA -0.826 61.467 62.300 -0.013 0.000 0.860 15 V CB 1.653 33.458 31.823 -0.030 0.000 0.991 15 V HN 0.593 nan 8.190 nan 0.000 0.427 16 D N 5.790 126.195 120.400 0.007 0.000 2.502 16 D HA 0.574 5.214 4.640 -0.000 0.000 0.249 16 D C -2.657 173.671 176.300 0.047 0.000 1.092 16 D CA -1.879 52.137 54.000 0.026 0.000 0.839 16 D CB 3.169 43.988 40.800 0.033 0.000 1.264 16 D HN 0.370 nan 8.370 nan 0.000 0.511 17 P HA 0.292 nan 4.420 nan 0.000 0.202 17 P C 0.119 177.507 177.300 0.147 0.000 1.871 17 P CA -0.483 62.686 63.100 0.116 0.000 1.068 17 P CB 0.536 32.284 31.700 0.081 0.000 1.818 18 G N 2.687 111.593 108.800 0.176 0.000 2.428 18 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.290 18 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.290 18 G C 0.680 175.622 174.900 0.071 0.000 0.996 18 G CA -0.259 44.917 45.100 0.128 0.000 1.406 18 G HN 0.258 nan 8.290 nan 0.000 0.445 19 R N 0.539 121.026 120.500 -0.021 0.000 3.525 19 R HA -0.193 4.147 4.340 -0.000 0.000 0.276 19 R C -0.993 175.123 176.300 -0.306 0.000 1.116 19 R CA 0.879 56.883 56.100 -0.160 0.000 0.745 19 R CB -2.404 27.749 30.300 -0.244 0.000 1.185 19 R HN 0.763 nan 8.270 nan 0.000 0.454 20 Y N -0.050 120.254 120.300 0.007 0.000 2.584 20 Y HA 0.205 4.755 4.550 -0.000 0.000 0.358 20 Y C 1.129 177.034 175.900 0.010 0.000 1.028 20 Y CA -0.819 57.286 58.100 0.010 0.000 1.148 20 Y CB 0.767 39.236 38.460 0.014 0.000 1.126 20 Y HN -0.044 nan 8.280 nan 0.000 0.658 21 N N 1.103 119.873 118.700 0.118 0.000 2.200 21 N HA -0.271 4.469 4.740 -0.000 0.000 0.199 21 N C 0.748 176.312 175.510 0.090 0.000 0.987 21 N CA 1.815 54.913 53.050 0.080 0.000 0.908 21 N CB 0.027 38.544 38.487 0.050 0.000 1.035 21 N HN 0.542 nan 8.380 nan 0.000 0.481 22 K N -0.799 119.675 120.400 0.123 0.000 2.483 22 K HA 0.307 4.627 4.320 -0.000 0.000 0.206 22 K C -0.731 175.915 176.600 0.077 0.000 1.086 22 K CA -0.017 56.323 56.287 0.087 0.000 1.052 22 K CB 1.740 34.283 32.500 0.072 0.000 0.904 22 K HN -0.125 nan 8.250 nan 0.000 0.557 23 V N 0.734 120.699 119.914 0.085 0.000 2.971 23 V HA 0.352 4.472 4.120 -0.000 0.000 0.309 23 V C -0.997 175.087 176.094 -0.016 0.000 1.130 23 V CA -0.944 61.355 62.300 -0.002 0.000 0.964 23 V CB 2.285 34.031 31.823 -0.129 0.000 1.029 23 V HN 0.115 nan 8.190 nan 0.000 0.427 24 C N 2.924 122.204 119.300 -0.033 0.000 2.609 24 C HA 0.607 5.067 4.460 -0.000 0.000 0.313 24 C C 0.046 175.009 174.990 -0.045 0.000 1.175 24 C CA -0.873 58.130 59.018 -0.024 0.000 1.434 24 C CB 1.750 29.483 27.740 -0.010 0.000 2.005 24 C HN 0.969 nan 8.230 nan 0.000 0.471 25 R N 2.735 123.214 120.500 -0.036 0.000 2.254 25 R HA 0.738 5.078 4.340 -0.000 0.000 0.318 25 R C -0.944 175.344 176.300 -0.019 0.000 1.031 25 R CA -0.123 55.960 56.100 -0.029 0.000 0.905 25 R CB 0.496 30.787 30.300 -0.014 0.000 1.050 25 R HN 0.845 nan 8.270 nan 0.000 0.456 26 I N 2.406 122.958 120.570 -0.030 0.000 2.957 26 I HA 0.393 4.563 4.170 -0.000 0.000 0.310 26 I C -0.982 175.118 176.117 -0.029 0.000 1.063 26 I CA -0.797 60.484 61.300 -0.031 0.000 1.033 26 I CB 2.127 40.096 38.000 -0.052 0.000 1.230 26 I HN 0.715 nan 8.210 nan 0.000 0.447 27 E N 4.105 124.297 120.200 -0.014 0.000 2.291 27 E HA 0.675 5.024 4.350 -0.000 0.000 0.276 27 E C -1.679 174.939 176.600 0.031 0.000 0.896 27 E CA -0.722 55.677 56.400 -0.001 0.000 0.774 27 E CB 2.217 31.924 29.700 0.012 0.000 1.227 27 E HN 0.642 nan 8.360 nan 0.000 0.413 28 A N 1.497 124.354 122.820 0.062 0.000 2.566 28 A HA 0.927 5.247 4.320 -0.000 0.000 0.292 28 A C -1.406 176.350 177.584 0.286 0.000 1.112 28 A CA -0.419 51.708 52.037 0.151 0.000 0.707 28 A CB 1.668 20.772 19.000 0.173 0.000 1.302 28 A HN 0.576 nan 8.150 nan 0.000 0.409 29 A N -0.028 122.956 122.820 0.274 0.000 2.299 29 A HA 0.793 5.113 4.320 -0.000 0.000 0.332 29 A C 0.398 178.048 177.584 0.110 0.000 1.131 29 A CA 0.077 52.254 52.037 0.234 0.000 0.844 29 A CB 0.916 19.980 19.000 0.106 0.000 1.251 29 A HN 1.830 nan 8.150 nan 0.000 0.486 30 S N -0.334 115.286 115.700 -0.133 0.000 2.548 30 S HA 0.305 4.775 4.470 -0.000 0.000 0.277 30 S C 0.417 174.857 174.600 -0.267 0.000 1.315 30 S CA -0.025 57.867 58.200 -0.514 0.000 1.050 30 S CB 0.094 63.040 63.200 -0.422 0.000 0.918 30 S HN 0.632 nan 8.310 nan 0.000 0.497 31 T N 5.326 119.708 114.554 -0.287 0.000 3.341 31 T HA 0.323 4.673 4.350 -0.000 0.000 0.234 31 T C 0.225 174.832 174.700 -0.155 0.000 0.890 31 T CA -0.242 61.767 62.100 -0.153 0.000 0.952 31 T CB -0.535 68.270 68.868 -0.104 0.000 1.146 31 T HN 0.740 nan 8.240 nan 0.000 0.591 32 T N -0.293 114.161 114.554 -0.167 0.000 2.702 32 T HA 0.108 4.458 4.350 -0.000 0.000 0.168 32 T C -0.795 173.825 174.700 -0.133 0.000 0.892 32 T CA -0.862 61.143 62.100 -0.159 0.000 1.103 32 T CB 0.130 68.870 68.868 -0.214 0.000 2.052 32 T HN 0.087 nan 8.240 nan 0.000 0.374 33 Q N 2.647 122.355 119.800 -0.154 0.000 2.286 33 Q HA 0.158 4.498 4.340 -0.000 0.000 0.290 33 Q C -0.267 175.720 176.000 -0.022 0.000 1.049 33 Q CA 0.512 56.265 55.803 -0.082 0.000 0.923 33 Q CB 0.171 28.874 28.738 -0.058 0.000 1.183 33 Q HN 0.354 nan 8.270 nan 0.000 0.383 34 D N 2.846 123.244 120.400 -0.003 0.000 2.519 34 D HA -0.018 4.622 4.640 -0.000 0.000 0.238 34 D C 0.289 176.617 176.300 0.047 0.000 1.192 34 D CA 0.356 54.364 54.000 0.015 0.000 0.835 34 D CB 0.491 41.295 40.800 0.007 0.000 0.975 34 D HN 0.586 nan 8.370 nan 0.000 0.490 35 Q N -0.571 119.279 119.800 0.083 0.000 2.462 35 Q HA 0.065 4.405 4.340 -0.000 0.000 0.224 35 Q C 0.891 176.978 176.000 0.144 0.000 0.911 35 Q CA 0.125 56.001 55.803 0.121 0.000 0.925 35 Q CB 0.586 29.439 28.738 0.192 0.000 1.063 35 Q HN 0.145 nan 8.270 nan 0.000 0.572 36 C N 4.009 123.428 119.300 0.199 0.000 2.663 36 C HA 0.149 4.609 4.460 -0.000 0.000 0.379 36 C C 0.211 175.354 174.990 0.255 0.000 1.255 36 C CA -0.206 58.964 59.018 0.253 0.000 1.503 36 C CB -1.524 26.408 27.740 0.319 0.000 2.187 36 C HN 0.162 nan 8.230 nan 0.000 0.580 37 K N 3.842 124.363 120.400 0.201 0.000 2.109 37 K HA 0.788 5.108 4.320 -0.000 0.000 0.243 37 K C -0.929 175.782 176.600 0.185 0.000 1.006 37 K CA -0.758 55.635 56.287 0.176 0.000 0.917 37 K CB 1.192 33.737 32.500 0.075 0.000 1.081 37 K HN 0.410 nan 8.250 nan 0.000 0.468 38 L N 0.266 121.555 121.223 0.111 0.000 2.513 38 L HA 0.349 4.689 4.340 -0.000 0.000 0.261 38 L C -1.580 175.253 176.870 -0.063 0.000 0.945 38 L CA 0.017 54.834 54.840 -0.038 0.000 0.848 38 L CB 2.594 44.508 42.059 -0.241 0.000 1.334 38 L HN 0.662 nan 8.230 nan 0.000 0.407 39 T N 4.808 119.308 114.554 -0.089 0.000 2.841 39 T HA 0.772 5.122 4.350 -0.000 0.000 0.285 39 T C -1.457 173.213 174.700 -0.050 0.000 0.991 39 T CA -0.330 61.740 62.100 -0.050 0.000 0.966 39 T CB 1.425 70.281 68.868 -0.020 0.000 0.962 39 T HN 0.508 nan 8.240 nan 0.000 0.438 40 L N 2.814 124.011 121.223 -0.042 0.000 2.543 40 L HA 0.487 4.827 4.340 -0.000 0.000 0.265 40 L C -1.562 175.296 176.870 -0.020 0.000 0.945 40 L CA -0.445 54.383 54.840 -0.020 0.000 0.869 40 L CB 1.831 43.840 42.059 -0.083 0.000 1.294 40 L HN 0.498 nan 8.230 nan 0.000 0.405 41 D N 5.264 125.677 120.400 0.022 0.000 2.304 41 D HA 0.540 5.180 4.640 -0.000 0.000 0.247 41 D C -0.420 175.881 176.300 0.002 0.000 1.089 41 D CA 0.376 54.372 54.000 -0.006 0.000 0.910 41 D CB 2.100 42.892 40.800 -0.013 0.000 1.199 41 D HN 0.465 nan 8.370 nan 0.000 0.426 42 I N 1.440 122.007 120.570 -0.004 0.000 2.752 42 I HA 0.028 4.198 4.170 -0.000 0.000 0.295 42 I C -0.175 176.028 176.117 0.145 0.000 1.219 42 I CA -0.841 60.494 61.300 0.059 0.000 1.030 42 I CB 2.384 40.339 38.000 -0.075 0.000 1.259 42 I HN 0.106 nan 8.210 nan 0.000 0.423 43 N N 5.109 124.002 118.700 0.321 0.000 2.498 43 N HA 0.045 4.785 4.740 -0.000 0.000 0.277 43 N C 0.279 175.922 175.510 0.222 0.000 1.208 43 N CA 0.143 53.319 53.050 0.210 0.000 1.029 43 N CB 0.528 39.102 38.487 0.144 0.000 1.403 43 N HN 0.369 nan 8.380 nan 0.000 0.500 44 V N 2.418 122.397 119.914 0.108 0.000 3.515 44 V HA -0.020 4.100 4.120 -0.000 0.000 0.298 44 V C 1.631 177.749 176.094 0.040 0.000 1.206 44 V CA 0.632 62.955 62.300 0.038 0.000 1.253 44 V CB -1.017 30.796 31.823 -0.018 0.000 1.035 44 V HN 0.654 nan 8.190 nan 0.000 0.428 45 E N 0.092 120.337 120.200 0.075 0.000 2.354 45 E HA 0.141 4.491 4.350 -0.000 0.000 0.203 45 E C 1.553 178.196 176.600 0.072 0.000 0.841 45 E CA -0.012 56.422 56.400 0.056 0.000 1.046 45 E CB 0.322 30.050 29.700 0.046 0.000 1.040 45 E HN 0.578 nan 8.360 nan 0.000 0.504 46 L N 0.940 122.219 121.223 0.094 0.000 2.653 46 L HA 0.290 4.630 4.340 -0.000 0.000 0.231 46 L C -0.438 176.573 176.870 0.235 0.000 1.153 46 L CA -0.140 54.753 54.840 0.088 0.000 0.933 46 L CB 0.520 42.569 42.059 -0.017 0.000 1.175 46 L HN 0.129 nan 8.230 nan 0.000 0.473 47 F N 0.139 120.150 119.950 0.103 0.000 3.833 47 F HA 0.296 4.823 4.527 -0.000 0.000 0.423 47 F C -2.960 172.922 175.800 0.137 0.000 0.885 47 F CA -1.787 56.312 58.000 0.166 0.000 1.668 47 F CB 0.153 39.380 39.000 0.379 0.000 2.448 47 F HN -0.180 nan 8.300 nan 0.000 0.840 48 P HA 0.389 nan 4.420 nan 0.000 0.270 48 P C -1.122 175.803 177.300 -0.625 0.000 1.227 48 P CA -0.061 62.851 63.100 -0.313 0.000 0.788 48 P CB 1.029 32.641 31.700 -0.147 0.000 0.926 49 V N 0.436 120.119 119.914 -0.384 0.000 2.653 49 V HA 0.558 4.678 4.120 -0.000 0.000 0.298 49 V C -0.496 175.500 176.094 -0.164 0.000 1.097 49 V CA -0.698 61.397 62.300 -0.342 0.000 0.908 49 V CB 1.711 33.325 31.823 -0.349 0.000 1.024 49 V HN 0.673 nan 8.190 nan 0.000 0.435 50 A N 3.658 126.409 122.820 -0.115 0.000 2.317 50 A HA 0.946 5.266 4.320 -0.000 0.000 0.327 50 A C 0.525 178.087 177.584 -0.036 0.000 1.178 50 A CA 0.056 52.057 52.037 -0.060 0.000 0.817 50 A CB 1.324 20.298 19.000 -0.043 0.000 1.189 50 A HN 1.762 nan 8.150 nan 0.000 0.489 51 A N 2.128 124.935 122.820 -0.021 0.000 2.644 51 A HA 0.345 4.665 4.320 -0.000 0.000 0.230 51 A C 0.397 177.985 177.584 0.006 0.000 1.080 51 A CA 0.736 52.770 52.037 -0.005 0.000 0.773 51 A CB -0.261 18.740 19.000 0.001 0.000 1.007 51 A HN 1.478 nan 8.150 nan 0.000 0.512 52 Q N 0.150 119.961 119.800 0.019 0.000 2.416 52 Q HA -0.129 4.211 4.340 -0.000 0.000 0.353 52 Q C -0.879 175.140 176.000 0.032 0.000 1.408 52 Q CA 1.375 57.195 55.803 0.027 0.000 0.939 52 Q CB -1.270 27.480 28.738 0.021 0.000 1.112 52 Q HN 0.862 nan 8.270 nan 0.000 0.321 53 D N -0.046 120.383 120.400 0.048 0.000 2.837 53 D HA 0.237 4.877 4.640 -0.000 0.000 0.220 53 D C -0.952 175.401 176.300 0.088 0.000 1.236 53 D CA -0.274 53.761 54.000 0.058 0.000 0.838 53 D CB 1.709 42.535 40.800 0.044 0.000 1.647 53 D HN 0.137 nan 8.370 nan 0.000 0.486 54 S N 2.907 118.661 115.700 0.090 0.000 2.485 54 S HA 0.485 4.955 4.470 -0.000 0.000 0.312 54 S C -0.574 174.109 174.600 0.138 0.000 1.102 54 S CA -0.405 57.859 58.200 0.107 0.000 1.066 54 S CB -0.507 62.740 63.200 0.078 0.000 1.102 54 S HN 0.280 nan 8.310 nan 0.000 0.519 55 L N 4.669 125.999 121.223 0.179 0.000 2.356 55 L HA 0.439 4.779 4.340 -0.000 0.000 0.277 55 L C 0.108 177.124 176.870 0.242 0.000 0.996 55 L CA -0.578 54.378 54.840 0.193 0.000 0.822 55 L CB 2.295 44.455 42.059 0.168 0.000 1.256 55 L HN 0.437 nan 8.230 nan 0.000 0.413 56 T N 2.675 117.360 114.554 0.218 0.000 2.780 56 T HA 0.473 4.823 4.350 -0.000 0.000 0.294 56 T C -0.028 174.835 174.700 0.272 0.000 0.949 56 T CA -0.382 61.876 62.100 0.264 0.000 1.074 56 T CB 1.260 70.263 68.868 0.225 0.000 0.910 56 T HN 0.176 nan 8.240 nan 0.000 0.501 57 V N 3.634 123.742 119.914 0.324 0.000 2.628 57 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 57 V C 0.262 176.526 176.094 0.282 0.000 1.045 57 V CA -0.696 61.723 62.300 0.198 0.000 0.905 57 V CB 2.156 34.020 31.823 0.067 0.000 0.997 57 V HN 1.020 nan 8.190 nan 0.000 0.436 58 T N 3.345 117.956 114.554 0.094 0.000 2.778 58 T HA 0.740 5.090 4.350 -0.000 0.000 0.293 58 T C -0.156 174.556 174.700 0.021 0.000 1.144 58 T CA -0.349 61.831 62.100 0.134 0.000 1.010 58 T CB 2.123 70.998 68.868 0.013 0.000 1.325 58 T HN 0.411 nan 8.240 nan 0.000 0.515 59 I N -0.217 120.393 120.570 0.066 0.000 3.228 59 I HA 0.684 4.854 4.170 -0.000 0.000 0.157 59 I C -0.371 175.767 176.117 0.035 0.000 0.440 59 I CA -0.851 60.447 61.300 -0.004 0.000 2.985 59 I CB 0.399 38.389 38.000 -0.017 0.000 1.400 59 I HN 0.937 nan 8.210 nan 0.000 0.501 60 A N 1.013 123.879 122.820 0.075 0.000 2.437 60 A HA -0.080 4.240 4.320 -0.000 0.000 0.686 60 A C -0.019 177.639 177.584 0.123 0.000 0.140 60 A CA 0.091 52.181 52.037 0.088 0.000 0.026 60 A CB -1.379 17.653 19.000 0.054 0.000 3.974 60 A HN 0.930 nan 8.150 nan 0.000 0.548 61 S N 0.525 116.298 115.700 0.121 0.000 2.835 61 S HA 0.711 5.181 4.470 -0.000 0.000 0.194 61 S C 0.025 174.695 174.600 0.116 0.000 1.364 61 S CA 0.730 59.030 58.200 0.167 0.000 1.167 61 S CB 0.085 63.374 63.200 0.148 0.000 1.223 61 S HN 2.527 nan 8.310 nan 0.000 0.512 62 S N 0.815 116.510 115.700 -0.008 0.000 2.711 62 S HA 0.421 4.891 4.470 -0.000 0.000 0.282 62 S C -1.186 173.068 174.600 -0.576 0.000 1.196 62 S CA -0.501 57.557 58.200 -0.238 0.000 1.192 62 S CB -0.465 62.677 63.200 -0.096 0.000 1.254 62 S HN 0.582 nan 8.310 nan 0.000 0.439 63 L N 1.457 122.438 121.223 -0.404 0.000 4.639 63 L HA 0.282 4.622 4.340 -0.000 0.000 0.462 63 L C -0.485 176.273 176.870 -0.187 0.000 1.019 63 L CA -0.264 54.361 54.840 -0.357 0.000 1.733 63 L CB 0.395 42.147 42.059 -0.511 0.000 1.673 63 L HN 0.723 nan 8.230 nan 0.000 0.613 64 N N 1.277 119.890 118.700 -0.145 0.000 2.453 64 N HA 0.682 5.422 4.740 -0.000 0.000 0.290 64 N C -0.798 174.678 175.510 -0.057 0.000 1.250 64 N CA -0.679 52.319 53.050 -0.087 0.000 0.815 64 N CB 2.133 40.572 38.487 -0.079 0.000 1.381 64 N HN 0.042 nan 8.380 nan 0.000 0.510 77 R N -1.227 119.368 120.500 0.159 0.000 3.975 77 R HA 0.332 4.672 4.340 -0.000 0.000 0.248 77 R C -1.137 175.254 176.300 0.153 0.000 0.848 77 R CA 0.021 56.197 56.100 0.126 0.000 0.718 77 R CB -0.650 29.704 30.300 0.090 0.000 1.776 77 R HN 1.070 nan 8.270 nan 0.000 0.427 78 S N 0.322 116.098 115.700 0.126 0.000 2.626 78 S HA 0.002 4.472 4.470 -0.000 0.000 0.303 78 S C -0.608 174.120 174.600 0.213 0.000 1.256 78 S CA 0.227 58.520 58.200 0.156 0.000 1.069 78 S CB 0.057 63.323 63.200 0.109 0.000 0.807 78 S HN 0.350 nan 8.310 nan 0.000 0.500 79 W N 6.485 127.820 121.300 0.059 0.000 2.266 79 W HA 0.392 5.052 4.660 -0.000 0.000 0.317 79 W C 0.321 176.868 176.519 0.047 0.000 1.310 79 W CA -0.692 56.693 57.345 0.067 0.000 1.207 79 W CB 0.459 29.963 29.460 0.072 0.000 1.199 79 W HN 0.622 nan 8.180 nan 0.000 0.544 80 R N 6.076 126.258 120.500 -0.529 0.000 2.668 80 R HA 0.421 4.761 4.340 -0.000 0.000 0.279 80 R C -1.930 173.654 176.300 -1.193 0.000 0.976 80 R CA -1.643 54.131 56.100 -0.544 0.000 0.978 80 R CB 0.970 31.069 30.300 -0.335 0.000 1.133 80 R HN 0.288 nan 8.270 nan 0.000 0.484 81 P HA -0.004 nan 4.420 nan 0.000 0.310 81 P C -1.755 175.281 177.300 -0.440 0.000 1.309 81 P CA -0.568 62.228 63.100 -0.506 0.000 0.753 81 P CB -0.195 31.446 31.700 -0.098 0.000 1.491 82 P HA -0.241 nan 4.420 nan 0.000 0.199 82 P C 0.988 178.202 177.300 -0.143 0.000 1.146 82 P CA 1.356 64.376 63.100 -0.134 0.000 0.905 82 P CB -0.221 31.450 31.700 -0.048 0.000 0.737 83 Q N -1.966 117.779 119.800 -0.092 0.000 2.451 83 Q HA -0.296 4.044 4.340 -0.000 0.000 0.176 83 Q C 1.425 177.382 176.000 -0.071 0.000 2.730 83 Q CA 1.496 57.252 55.803 -0.079 0.000 0.574 83 Q CB -2.174 26.503 28.738 -0.101 0.000 0.548 83 Q HN 0.352 nan 8.270 nan 0.000 0.607 84 A N 0.643 123.410 122.820 -0.089 0.000 2.207 84 A HA 0.195 4.515 4.320 -0.000 0.000 0.205 84 A C 1.608 179.162 177.584 -0.051 0.000 1.310 84 A CA 1.450 53.443 52.037 -0.074 0.000 0.926 84 A CB -1.023 17.923 19.000 -0.090 0.000 0.778 84 A HN 0.725 nan 8.150 nan 0.000 0.497 85 G N -0.264 108.511 108.800 -0.043 0.000 2.597 85 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.222 85 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.222 85 G C 0.671 175.554 174.900 -0.029 0.000 1.135 85 G CA 1.153 46.235 45.100 -0.030 0.000 0.759 85 G HN 0.572 nan 8.290 nan 0.000 0.595 86 D N -0.598 119.782 120.400 -0.032 0.000 2.346 86 D HA 0.461 5.101 4.640 -0.000 0.000 0.255 86 D C -0.242 176.036 176.300 -0.037 0.000 1.276 86 D CA -0.331 53.650 54.000 -0.030 0.000 0.941 86 D CB 0.747 41.532 40.800 -0.025 0.000 1.199 86 D HN 0.124 nan 8.370 nan 0.000 0.537 87 R N 0.212 120.687 120.500 -0.041 0.000 2.766 87 R HA 0.349 4.689 4.340 -0.000 0.000 0.270 87 R C -0.201 176.072 176.300 -0.045 0.000 1.035 87 R CA -0.760 55.312 56.100 -0.047 0.000 0.911 87 R CB 1.637 31.900 30.300 -0.062 0.000 1.243 87 R HN 0.306 nan 8.270 nan 0.000 0.460 88 S N 0.932 116.603 115.700 -0.049 0.000 2.579 88 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 88 S C -0.175 174.391 174.600 -0.057 0.000 1.345 88 S CA -0.470 57.702 58.200 -0.048 0.000 1.031 88 S CB 0.153 63.323 63.200 -0.051 0.000 0.892 88 S HN 0.420 nan 8.310 nan 0.000 0.529 89 L N -1.525 119.668 121.223 -0.050 0.000 2.588 89 L HA 0.583 4.923 4.340 -0.000 0.000 0.256 89 L C 0.354 177.205 176.870 -0.031 0.000 1.083 89 L CA -0.783 54.027 54.840 -0.050 0.000 0.909 89 L CB 0.272 42.310 42.059 -0.035 0.000 1.121 89 L HN 0.703 nan 8.230 nan 0.000 0.470 90 A N 0.429 123.217 122.820 -0.052 0.000 2.208 90 A HA -0.114 4.206 4.320 -0.000 0.000 0.202 90 A C 1.597 179.232 177.584 0.085 0.000 1.327 90 A CA 1.043 53.080 52.037 -0.000 0.000 0.930 90 A CB -0.578 18.387 19.000 -0.059 0.000 0.757 90 A HN 0.871 nan 8.150 nan 0.000 0.507 91 D N -0.171 120.261 120.400 0.054 0.000 2.379 91 D HA -0.123 4.517 4.640 -0.000 0.000 0.243 91 D C -0.216 176.178 176.300 0.158 0.000 1.088 91 D CA 0.228 54.286 54.000 0.097 0.000 0.925 91 D CB -0.386 40.433 40.800 0.031 0.000 0.888 91 D HN 0.287 nan 8.370 nan 0.000 0.529 92 D N 0.205 120.695 120.400 0.150 0.000 2.801 92 D HA -0.035 4.605 4.640 -0.000 0.000 0.249 92 D C -0.570 175.507 176.300 -0.371 0.000 1.273 92 D CA 0.513 54.455 54.000 -0.096 0.000 0.953 92 D CB -0.313 40.358 40.800 -0.215 0.000 1.134 92 D HN 0.367 nan 8.370 nan 0.000 0.449 93 Y N -1.027 119.244 120.300 -0.048 0.000 2.896 93 Y HA 0.187 4.737 4.550 -0.000 0.000 0.317 93 Y C 0.357 176.202 175.900 -0.092 0.000 1.444 93 Y CA -1.277 56.783 58.100 -0.068 0.000 1.084 93 Y CB 0.797 39.215 38.460 -0.070 0.000 1.382 93 Y HN -0.198 nan 8.280 nan 0.000 0.471 94 D N -0.289 120.126 120.400 0.026 0.000 2.804 94 D HA 0.185 4.825 4.640 -0.000 0.000 0.308 94 D C -1.219 174.945 176.300 -0.227 0.000 1.371 94 D CA 0.078 54.013 54.000 -0.108 0.000 0.823 94 D CB 0.739 41.462 40.800 -0.128 0.000 1.126 94 D HN 0.585 nan 8.370 nan 0.000 0.467 95 Y N 0.085 120.218 120.300 -0.277 0.000 2.072 95 Y HA 0.176 4.726 4.550 -0.000 0.000 0.311 95 Y C -2.280 173.489 175.900 -0.218 0.000 1.223 95 Y CA -0.768 57.161 58.100 -0.286 0.000 1.599 95 Y CB 0.597 38.752 38.460 -0.508 0.000 1.302 95 Y HN -0.135 nan 8.280 nan 0.000 0.372 96 V N 7.691 127.604 119.914 -0.000 0.000 2.398 96 V HA 0.406 4.526 4.120 -0.000 0.000 0.282 96 V C 0.067 176.147 176.094 -0.023 0.000 1.014 96 V CA -0.309 61.983 62.300 -0.013 0.000 0.838 96 V CB 1.289 33.095 31.823 -0.028 0.000 1.018 96 V HN 0.777 nan 8.190 nan 0.000 0.432 97 M N 3.440 122.996 119.600 -0.073 0.000 2.336 97 M HA 0.615 5.095 4.480 -0.000 0.000 0.256 97 M C -0.877 175.402 176.300 -0.036 0.000 1.176 97 M CA -0.578 54.624 55.300 -0.164 0.000 0.948 97 M CB 1.252 33.535 32.600 -0.528 0.000 1.393 97 M HN 0.573 nan 8.290 nan 0.000 0.528 98 Y N -0.788 119.457 120.300 -0.092 0.000 2.521 98 Y HA 0.653 5.203 4.550 -0.000 0.000 0.332 98 Y C -0.829 175.306 175.900 0.392 0.000 1.121 98 Y CA -0.883 57.225 58.100 0.012 0.000 1.037 98 Y CB 1.453 39.785 38.460 -0.215 0.000 1.330 98 Y HN 0.729 nan 8.280 nan 0.000 0.452 99 G N 1.661 110.801 108.800 0.566 0.000 2.588 99 G HA2 0.547 4.507 3.960 -0.000 0.000 0.281 99 G HA3 0.547 4.507 3.960 -0.000 0.000 0.281 99 G C -1.617 173.308 174.900 0.041 0.000 1.223 99 G CA -0.519 44.663 45.100 0.137 0.000 0.871 99 G HN 0.606 nan 8.290 nan 0.000 0.492 100 T N -0.085 114.468 114.554 -0.003 0.000 2.903 100 T HA 0.687 5.037 4.350 -0.000 0.000 0.299 100 T C -0.429 174.351 174.700 0.133 0.000 1.093 100 T CA 0.269 62.436 62.100 0.111 0.000 1.002 100 T CB 1.766 70.638 68.868 0.007 0.000 1.127 100 T HN 1.292 nan 8.240 nan 0.000 0.488 101 A N 1.654 124.493 122.820 0.032 0.000 2.252 101 A HA 0.594 4.914 4.320 -0.000 0.000 0.309 101 A C 0.386 177.966 177.584 -0.007 0.000 1.285 101 A CA -0.604 51.183 52.037 -0.417 0.000 0.900 101 A CB -0.226 18.407 19.000 -0.611 0.000 1.157 101 A HN 1.025 nan 8.150 nan 0.000 0.536 102 Y N 1.945 122.112 120.300 -0.222 0.000 2.239 102 Y HA 0.410 4.960 4.550 -0.000 0.000 0.293 102 Y C 0.946 176.831 175.900 -0.024 0.000 1.126 102 Y CA 0.191 58.231 58.100 -0.100 0.000 1.128 102 Y CB 0.002 38.386 38.460 -0.127 0.000 1.066 102 Y HN 0.435 nan 8.280 nan 0.000 0.516 103 K N 0.124 120.321 120.400 -0.338 0.000 2.318 103 K HA 0.400 4.720 4.320 -0.000 0.000 0.249 103 K C -2.133 174.343 176.600 -0.207 0.000 0.942 103 K CA -0.957 55.252 56.287 -0.129 0.000 0.808 103 K CB 1.340 33.726 32.500 -0.190 0.000 1.189 103 K HN 0.057 nan 8.250 nan 0.000 0.428 104 F N 2.357 122.263 119.950 -0.074 0.000 2.366 104 F HA 0.248 4.775 4.527 -0.000 0.000 0.357 104 F C 0.418 176.204 175.800 -0.024 0.000 1.107 104 F CA -0.616 57.345 58.000 -0.066 0.000 1.208 104 F CB 0.982 39.939 39.000 -0.072 0.000 1.464 104 F HN 0.548 nan 8.300 nan 0.000 0.501 105 E N 1.547 121.789 120.200 0.071 0.000 2.391 105 E HA 0.174 4.524 4.350 -0.000 0.000 0.255 105 E C -0.529 176.094 176.600 0.039 0.000 1.187 105 E CA -0.125 56.322 56.400 0.079 0.000 0.941 105 E CB 0.742 30.531 29.700 0.149 0.000 1.010 105 E HN 0.495 nan 8.360 nan 0.000 0.458 106 E N 1.783 122.004 120.200 0.035 0.000 2.675 106 E HA 0.152 4.502 4.350 -0.000 0.000 0.236 106 E C -0.828 175.781 176.600 0.014 0.000 1.059 106 E CA -0.292 56.121 56.400 0.021 0.000 0.775 106 E CB 1.464 31.180 29.700 0.028 0.000 1.356 106 E HN 0.276 nan 8.360 nan 0.000 0.403 107 V N 2.585 122.501 119.914 0.002 0.000 2.428 107 V HA -0.136 3.984 4.120 -0.000 0.000 0.297 107 V C 0.531 176.630 176.094 0.008 0.000 1.731 107 V CA 0.551 62.853 62.300 0.004 0.000 1.687 107 V CB -2.604 29.215 31.823 -0.008 0.000 1.394 107 V HN 0.834 nan 8.190 nan 0.000 0.474 108 S N -0.402 115.305 115.700 0.012 0.000 3.457 108 S HA -0.314 4.156 4.470 -0.000 0.000 0.661 108 S C 0.636 175.245 174.600 0.014 0.000 2.434 108 S CA 0.979 59.187 58.200 0.013 0.000 2.585 108 S CB -0.447 62.761 63.200 0.013 0.000 0.323 108 S HN 1.089 nan 8.310 nan 0.000 1.673 109 K N 0.209 120.618 120.400 0.015 0.000 3.004 109 K HA -0.315 4.005 4.320 -0.000 0.000 0.165 109 K C -0.123 176.488 176.600 0.019 0.000 0.948 109 K CA 2.126 58.423 56.287 0.017 0.000 0.428 109 K CB -1.840 30.671 32.500 0.019 0.000 0.735 109 K HN 1.268 nan 8.250 nan 0.000 0.723 110 D N 0.649 121.062 120.400 0.022 0.000 2.822 110 D HA 0.185 4.825 4.640 -0.000 0.000 0.327 110 D C -0.435 175.877 176.300 0.019 0.000 1.577 110 D CA -0.143 53.871 54.000 0.024 0.000 0.785 110 D CB -0.178 40.642 40.800 0.034 0.000 1.199 110 D HN 0.257 nan 8.370 nan 0.000 0.443 111 L N 1.608 122.837 121.223 0.011 0.000 2.321 111 L HA 0.483 4.823 4.340 -0.000 0.000 0.272 111 L C 0.185 177.041 176.870 -0.024 0.000 1.050 111 L CA -0.623 54.215 54.840 -0.003 0.000 0.893 111 L CB 1.523 43.587 42.059 0.007 0.000 1.272 111 L HN 0.036 nan 8.230 nan 0.000 0.435 112 I N 2.095 122.639 120.570 -0.043 0.000 2.612 112 I HA 0.679 4.849 4.170 -0.000 0.000 0.295 112 I C 0.133 176.184 176.117 -0.111 0.000 1.011 112 I CA -0.132 61.138 61.300 -0.049 0.000 1.326 112 I CB 1.408 39.399 38.000 -0.015 0.000 1.427 112 I HN 0.655 nan 8.210 nan 0.000 0.537 113 A N 6.684 129.411 122.820 -0.155 0.000 2.449 113 A HA 0.717 5.037 4.320 -0.000 0.000 0.302 113 A C -1.152 176.152 177.584 -0.468 0.000 1.048 113 A CA -0.494 51.359 52.037 -0.307 0.000 0.708 113 A CB 1.676 20.471 19.000 -0.343 0.000 1.274 113 A HN 0.640 nan 8.150 nan 0.000 0.410 114 V N -0.820 118.706 119.914 -0.645 0.000 2.914 114 V HA 0.871 4.991 4.120 -0.000 0.000 0.314 114 V C -1.382 174.161 176.094 -0.919 0.000 1.084 114 V CA -0.973 60.787 62.300 -0.901 0.000 0.963 114 V CB 1.331 32.507 31.823 -1.078 0.000 1.025 114 V HN 0.744 nan 8.190 nan 0.000 0.432 115 Y N 2.087 121.853 120.300 -0.890 0.000 2.393 115 Y HA 0.761 5.311 4.550 -0.000 0.000 0.341 115 Y C -0.717 174.663 175.900 -0.867 0.000 0.988 115 Y CA -0.650 56.950 58.100 -0.832 0.000 1.078 115 Y CB 2.043 39.773 38.460 -1.217 0.000 1.203 115 Y HN 0.690 nan 8.280 nan 0.000 0.453 116 Y N 0.751 120.928 120.300 -0.205 0.000 2.425 116 Y HA 0.512 5.062 4.550 -0.000 0.000 0.344 116 Y C -0.100 175.606 175.900 -0.324 0.000 0.969 116 Y CA -0.716 57.234 58.100 -0.250 0.000 1.052 116 Y CB 2.451 40.660 38.460 -0.419 0.000 1.215 116 Y HN 0.523 nan 8.280 nan 0.000 0.451 117 S N 3.509 119.092 115.700 -0.195 0.000 2.482 117 S HA 0.643 5.113 4.470 -0.000 0.000 0.303 117 S C -1.417 172.866 174.600 -0.528 0.000 1.091 117 S CA -0.526 57.472 58.200 -0.337 0.000 1.057 117 S CB 0.274 63.298 63.200 -0.294 0.000 1.031 117 S HN 0.478 nan 8.310 nan 0.000 0.485 118 F N 2.979 122.954 119.950 0.043 0.000 2.310 118 F HA 0.423 4.950 4.527 -0.000 0.000 0.365 118 F C 1.401 177.176 175.800 -0.042 0.000 1.080 118 F CA -0.562 57.440 58.000 0.004 0.000 1.187 118 F CB 0.933 39.959 39.000 0.043 0.000 1.465 118 F HN 0.891 nan 8.300 nan 0.000 0.496 119 G N 1.659 110.465 108.800 0.010 0.000 2.424 119 G HA2 0.034 3.994 3.960 -0.000 0.000 0.294 119 G HA3 0.034 3.994 3.960 -0.000 0.000 0.294 119 G C 1.034 175.922 174.900 -0.020 0.000 0.939 119 G CA 0.791 45.870 45.100 -0.034 0.000 1.143 119 G HN 1.464 nan 8.290 nan 0.000 0.507 120 G N -1.151 107.623 108.800 -0.044 0.000 2.604 120 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.205 120 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.205 120 G C 0.532 175.424 174.900 -0.013 0.000 1.186 120 G CA -0.132 44.945 45.100 -0.038 0.000 0.753 120 G HN 1.182 nan 8.290 nan 0.000 0.526 121 L N 2.607 123.865 121.223 0.057 0.000 2.418 121 L HA 0.469 4.809 4.340 -0.000 0.000 0.274 121 L C 0.902 177.860 176.870 0.146 0.000 1.135 121 L CA -0.186 54.720 54.840 0.111 0.000 0.870 121 L CB 0.627 42.807 42.059 0.201 0.000 1.154 121 L HN 0.239 nan 8.230 nan 0.000 0.462 122 L N 4.302 125.582 121.223 0.095 0.000 2.416 122 L HA 0.674 5.014 4.340 -0.000 0.000 0.263 122 L C -0.066 176.891 176.870 0.145 0.000 1.065 122 L CA -0.551 54.350 54.840 0.102 0.000 0.798 122 L CB 1.739 43.870 42.059 0.119 0.000 1.267 122 L HN 0.652 nan 8.230 nan 0.000 0.467 123 M N 1.250 120.927 119.600 0.129 0.000 2.490 123 M HA 0.393 4.873 4.480 -0.000 0.000 0.286 123 M C -1.946 174.354 176.300 -0.001 0.000 1.185 123 M CA -0.570 54.785 55.300 0.093 0.000 0.912 123 M CB 2.616 35.327 32.600 0.185 0.000 1.744 123 M HN 0.569 nan 8.290 nan 0.000 0.494 124 R N 3.352 123.790 120.500 -0.103 0.000 2.575 124 R HA 0.735 5.075 4.340 -0.000 0.000 0.293 124 R C -2.295 173.837 176.300 -0.280 0.000 0.983 124 R CA -0.609 55.301 56.100 -0.316 0.000 0.887 124 R CB 2.130 32.240 30.300 -0.317 0.000 1.184 124 R HN 0.749 nan 8.270 nan 0.000 0.445 125 L N 1.845 122.856 121.223 -0.354 0.000 2.303 125 L HA 0.633 4.973 4.340 -0.000 0.000 0.266 125 L C -0.842 175.897 176.870 -0.218 0.000 1.011 125 L CA -0.175 54.516 54.840 -0.248 0.000 0.818 125 L CB 1.991 43.874 42.059 -0.293 0.000 1.326 125 L HN 0.730 nan 8.230 nan 0.000 0.435 126 E N 0.451 120.602 120.200 -0.082 0.000 2.454 126 E HA 0.664 5.014 4.350 -0.000 0.000 0.279 126 E C -0.827 175.752 176.600 -0.035 0.000 1.029 126 E CA -0.201 56.158 56.400 -0.069 0.000 0.831 126 E CB 2.198 31.879 29.700 -0.031 0.000 1.405 126 E HN 0.869 nan 8.360 nan 0.000 0.463 127 G N 1.202 109.950 108.800 -0.087 0.000 2.055 127 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.160 127 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.160 127 G C -0.520 174.205 174.900 -0.292 0.000 1.087 127 G CA 0.007 44.999 45.100 -0.179 0.000 1.269 127 G HN 0.642 nan 8.290 nan 0.000 0.461 128 N N -1.040 117.210 118.700 -0.749 0.000 3.873 128 N HA -0.025 4.715 4.740 -0.000 0.000 0.108 128 N C 0.037 175.451 175.510 -0.161 0.000 0.818 128 N CA 0.726 53.584 53.050 -0.321 0.000 3.310 128 N CB -0.759 37.698 38.487 -0.049 0.000 1.214 128 N HN 0.723 nan 8.380 nan 0.000 0.815 129 Y N -1.572 118.780 120.300 0.088 0.000 2.448 129 Y HA 0.453 5.003 4.550 -0.000 0.000 0.257 129 Y C 0.847 176.801 175.900 0.090 0.000 1.089 129 Y CA -0.585 57.553 58.100 0.065 0.000 1.245 129 Y CB 0.154 38.631 38.460 0.029 0.000 1.282 129 Y HN -0.099 nan 8.280 nan 0.000 0.529 130 R N 2.080 122.627 120.500 0.079 0.000 4.609 130 R HA 0.183 4.523 4.340 -0.000 0.000 0.235 130 R C 0.478 176.847 176.300 0.115 0.000 1.836 130 R CA -0.169 56.021 56.100 0.151 0.000 1.564 130 R CB -1.031 29.395 30.300 0.210 0.000 1.382 130 R HN 0.376 nan 8.270 nan 0.000 0.776 131 N N -0.052 118.706 118.700 0.097 0.000 2.216 131 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 131 N C 0.760 176.312 175.510 0.071 0.000 1.017 131 N CA 1.069 54.165 53.050 0.076 0.000 0.861 131 N CB 0.342 38.871 38.487 0.069 0.000 0.986 131 N HN 0.310 nan 8.380 nan 0.000 0.428 132 L N -0.021 121.249 121.223 0.080 0.000 2.959 132 L HA 0.242 4.582 4.340 -0.000 0.000 0.259 132 L C 1.076 177.999 176.870 0.087 0.000 1.185 132 L CA -0.116 54.765 54.840 0.068 0.000 0.998 132 L CB 0.291 42.384 42.059 0.057 0.000 1.337 132 L HN -0.013 nan 8.230 nan 0.000 0.555 133 N N -0.173 118.598 118.700 0.118 0.000 2.652 133 N HA 0.064 4.804 4.740 -0.000 0.000 0.226 133 N C 0.606 176.223 175.510 0.180 0.000 1.023 133 N CA 0.265 53.402 53.050 0.146 0.000 1.126 133 N CB 0.201 38.793 38.487 0.175 0.000 1.476 133 N HN 0.077 nan 8.380 nan 0.000 0.537 134 N N 2.805 121.639 118.700 0.223 0.000 2.657 134 N HA -0.007 4.733 4.740 -0.000 0.000 0.308 134 N C -0.340 175.369 175.510 0.332 0.000 1.212 134 N CA 0.199 53.425 53.050 0.294 0.000 1.157 134 N CB -0.685 37.980 38.487 0.298 0.000 1.462 134 N HN 0.227 nan 8.380 nan 0.000 0.509 135 L N 1.592 122.963 121.223 0.246 0.000 2.503 135 L HA -0.099 4.241 4.340 -0.000 0.000 0.287 135 L C 1.579 178.582 176.870 0.222 0.000 1.252 135 L CA 0.555 55.489 54.840 0.158 0.000 0.835 135 L CB 0.433 42.574 42.059 0.136 0.000 1.099 135 L HN 0.150 nan 8.230 nan 0.000 0.516 136 K N -0.061 120.302 120.400 -0.063 0.000 2.444 136 K HA 0.029 4.349 4.320 -0.000 0.000 0.193 136 K C 0.080 176.736 176.600 0.093 0.000 1.024 136 K CA 0.033 56.206 56.287 -0.191 0.000 1.077 136 K CB -0.132 31.920 32.500 -0.747 0.000 0.833 136 K HN 0.553 nan 8.250 nan 0.000 0.517 137 Q N 0.679 120.557 119.800 0.130 0.000 2.524 137 Q HA 0.000 4.340 4.340 -0.000 0.000 0.246 137 Q C 0.867 176.991 176.000 0.207 0.000 1.063 137 Q CA -0.170 55.719 55.803 0.143 0.000 0.945 137 Q CB 0.552 29.372 28.738 0.137 0.000 1.292 137 Q HN -0.029 nan 8.270 nan 0.000 0.518 138 E N 1.785 122.086 120.200 0.167 0.000 2.028 138 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 138 E C -0.005 176.754 176.600 0.266 0.000 0.988 138 E CA 0.618 57.120 56.400 0.170 0.000 0.799 138 E CB -0.293 29.467 29.700 0.101 0.000 0.755 138 E HN 0.680 nan 8.360 nan 0.000 0.447 139 N N 0.783 119.642 118.700 0.265 0.000 2.098 139 N HA -0.049 4.690 4.740 -0.000 0.000 0.268 139 N C -0.872 174.827 175.510 0.314 0.000 1.238 139 N CA 1.561 54.792 53.050 0.302 0.000 0.822 139 N CB 0.198 38.818 38.487 0.221 0.000 1.063 139 N HN 0.337 nan 8.380 nan 0.000 0.471 140 A N 3.160 126.119 122.820 0.233 0.000 1.258 140 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 140 A C -1.784 175.845 177.584 0.076 0.000 1.002 140 A CA -0.683 51.444 52.037 0.149 0.000 0.761 140 A CB -0.918 18.167 19.000 0.142 0.000 0.750 140 A HN 0.470 nan 8.150 nan 0.000 0.345 141 Y N 1.085 121.332 120.300 -0.088 0.000 2.323 141 Y HA 0.663 5.213 4.550 -0.000 0.000 0.331 141 Y C 0.331 176.147 175.900 -0.139 0.000 1.092 141 Y CA -0.623 57.397 58.100 -0.135 0.000 1.150 141 Y CB 1.621 39.934 38.460 -0.244 0.000 1.200 141 Y HN 0.718 nan 8.280 nan 0.000 0.472 142 L N 4.350 125.541 121.223 -0.054 0.000 2.331 142 L HA 0.761 5.101 4.340 -0.000 0.000 0.275 142 L C -1.576 175.151 176.870 -0.240 0.000 1.022 142 L CA -0.553 54.168 54.840 -0.198 0.000 0.812 142 L CB 1.098 42.935 42.059 -0.370 0.000 1.257 142 L HN 0.509 nan 8.230 nan 0.000 0.435 143 L N 5.120 126.141 121.223 -0.337 0.000 2.434 143 L HA 0.678 5.018 4.340 -0.000 0.000 0.260 143 L C -1.029 175.593 176.870 -0.414 0.000 0.983 143 L CA -0.326 54.197 54.840 -0.528 0.000 0.820 143 L CB 1.920 43.278 42.059 -1.168 0.000 1.361 143 L HN 0.389 nan 8.230 nan 0.000 0.410 144 I N 1.414 121.856 120.570 -0.214 0.000 2.656 144 I HA 0.685 4.855 4.170 -0.000 0.000 0.292 144 I C -0.873 175.328 176.117 0.141 0.000 1.144 144 I CA -0.687 60.603 61.300 -0.016 0.000 1.038 144 I CB 2.390 40.281 38.000 -0.181 0.000 1.244 144 I HN 0.727 nan 8.210 nan 0.000 0.420 145 R N 4.697 125.328 120.500 0.218 0.000 2.725 145 R HA 0.921 5.260 4.340 -0.000 0.000 0.277 145 R C -0.535 175.822 176.300 0.095 0.000 0.987 145 R CA -0.883 55.276 56.100 0.099 0.000 0.901 145 R CB 2.758 33.056 30.300 -0.003 0.000 1.207 145 R HN 0.773 nan 8.270 nan 0.000 0.463 146 R N 0.000 120.551 120.500 0.086 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.176 56.100 0.126 0.000 0.921 146 R CB 0.000 30.359 30.300 0.098 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535