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 2j96_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAIA AADLRGSYLS NTELQAVFGR FNRARAGLEA ARAFANNGKK DATA SEQUENCE WAEAAANHVY QKFPYTTQMQ GPQYASTPEG KAKCVRDIDH YLRTISYCCV DATA SEQUENCE VGGTGPLDDY VVAGLKEFNS ALGLSPSWYI AALEFVRDNH GLTGDVAGEA DATA SEQUENCE NTYINYAINA LS 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 K N 2.764 123.155 120.400 -0.015 0.000 2.322 2 K HA 0.508 4.830 4.320 0.004 0.000 0.283 2 K C -0.061 176.520 176.600 -0.033 0.000 1.042 2 K CA 0.010 56.286 56.287 -0.018 0.000 0.958 2 K CB 1.276 33.772 32.500 -0.007 0.000 0.984 2 K HN 0.662 nan 8.250 nan 0.000 0.473 3 T N -0.798 113.737 114.554 -0.032 0.000 2.906 3 T HA 0.366 4.718 4.350 0.004 0.000 0.295 3 T C -2.110 172.575 174.700 -0.025 0.000 1.061 3 T CA -2.095 59.980 62.100 -0.042 0.000 1.000 3 T CB 1.744 70.582 68.868 -0.049 0.000 1.103 3 T HN 0.276 nan 8.240 nan 0.000 0.486 4 P HA 0.012 nan 4.420 nan 0.000 0.230 4 P C 1.337 178.638 177.300 0.001 0.000 1.158 4 P CA 0.207 63.304 63.100 -0.005 0.000 0.769 4 P CB 0.167 31.868 31.700 0.001 0.000 0.807 5 L N 0.811 122.030 121.223 -0.007 0.000 2.249 5 L HA 0.027 4.369 4.340 0.004 0.000 0.207 5 L C 2.225 179.096 176.870 0.001 0.000 1.090 5 L CA 2.140 56.980 54.840 0.000 0.000 0.802 5 L CB -1.518 40.534 42.059 -0.012 0.000 0.947 5 L HN -0.015 nan 8.230 nan 0.000 0.453 6 T N -4.624 109.925 114.554 -0.008 0.000 3.067 6 T HA 0.000 4.353 4.350 0.004 0.000 0.261 6 T C 1.547 176.245 174.700 -0.003 0.000 1.110 6 T CA 0.570 62.666 62.100 -0.007 0.000 1.113 6 T CB -0.194 68.665 68.868 -0.015 0.000 0.917 6 T HN 0.233 nan 8.240 nan 0.000 0.499 7 E N 1.121 121.321 120.200 0.000 0.000 2.250 7 E HA 0.299 4.651 4.350 0.004 0.000 0.192 7 E C 2.406 179.012 176.600 0.010 0.000 0.986 7 E CA 0.829 57.232 56.400 0.004 0.000 0.849 7 E CB -0.205 29.499 29.700 0.005 0.000 0.797 7 E HN 0.659 nan 8.360 nan 0.000 0.482 8 A N 1.084 123.912 122.820 0.013 0.000 1.872 8 A HA -0.061 4.261 4.320 0.004 0.000 0.214 8 A C 2.250 179.846 177.584 0.020 0.000 1.187 8 A CA 0.784 52.833 52.037 0.021 0.000 0.614 8 A CB -0.456 18.562 19.000 0.029 0.000 0.826 8 A HN 0.123 nan 8.150 nan 0.000 0.442 9 I N -0.340 120.239 120.570 0.015 0.000 2.286 9 I HA -0.199 3.973 4.170 0.004 0.000 0.245 9 I C 2.956 179.074 176.117 0.002 0.000 1.104 9 I CA 0.899 62.205 61.300 0.011 0.000 1.397 9 I CB -0.255 37.750 38.000 0.009 0.000 1.072 9 I HN 0.337 nan 8.210 nan 0.000 0.417 10 A N 0.773 123.594 122.820 0.001 0.000 1.908 10 A HA -0.216 4.106 4.320 0.004 0.000 0.218 10 A C 2.511 180.094 177.584 -0.001 0.000 1.181 10 A CA 2.011 54.047 52.037 -0.003 0.000 0.627 10 A CB -0.849 18.150 19.000 -0.002 0.000 0.818 10 A HN 0.440 nan 8.150 nan 0.000 0.445 11 A N -0.381 122.442 122.820 0.004 0.000 1.898 11 A HA 0.209 4.531 4.320 0.004 0.000 0.216 11 A C 2.458 180.045 177.584 0.005 0.000 1.181 11 A CA 1.978 54.019 52.037 0.006 0.000 0.620 11 A CB -0.877 18.131 19.000 0.012 0.000 0.819 11 A HN 1.056 nan 8.150 nan 0.000 0.442 12 A N -0.595 122.229 122.820 0.006 0.000 2.016 12 A HA -0.063 4.259 4.320 0.004 0.000 0.217 12 A C 1.769 179.344 177.584 -0.016 0.000 1.162 12 A CA 1.762 53.801 52.037 0.004 0.000 0.662 12 A CB -0.458 18.551 19.000 0.015 0.000 0.812 12 A HN 0.454 nan 8.150 nan 0.000 0.450 13 D N -0.826 119.562 120.400 -0.020 0.000 2.312 13 D HA -0.049 4.593 4.640 0.004 0.000 0.211 13 D C 1.394 177.678 176.300 -0.027 0.000 0.964 13 D CA 0.623 54.603 54.000 -0.034 0.000 0.877 13 D CB -0.005 40.777 40.800 -0.029 0.000 0.924 13 D HN 0.242 nan 8.370 nan 0.000 0.515 14 L N -0.055 121.158 121.223 -0.017 0.000 2.375 14 L HA 0.205 4.547 4.340 0.004 0.000 0.215 14 L C 2.085 178.948 176.870 -0.012 0.000 1.108 14 L CA 0.827 55.659 54.840 -0.013 0.000 0.830 14 L CB -0.143 41.912 42.059 -0.007 0.000 0.959 14 L HN -0.025 nan 8.230 nan 0.000 0.457 15 R N -0.754 119.739 120.500 -0.011 0.000 2.254 15 R HA 0.294 4.636 4.340 0.004 0.000 0.195 15 R C 0.929 177.219 176.300 -0.016 0.000 0.957 15 R CA 0.635 56.730 56.100 -0.007 0.000 1.024 15 R CB 0.078 30.379 30.300 0.002 0.000 0.952 15 R HN 0.288 nan 8.270 nan 0.000 0.484 16 G N 1.752 110.532 108.800 -0.033 0.000 2.289 16 G HA2 -0.239 3.723 3.960 0.004 0.000 0.280 16 G HA3 -0.239 3.723 3.960 0.004 0.000 0.280 16 G C -0.370 174.490 174.900 -0.067 0.000 1.089 16 G CA 0.314 45.379 45.100 -0.058 0.000 0.939 16 G HN 0.280 nan 8.290 nan 0.000 0.499 17 S N -1.278 114.388 115.700 -0.057 0.000 2.599 17 S HA 0.746 5.218 4.470 0.004 0.000 0.287 17 S C -0.391 174.196 174.600 -0.022 0.000 1.105 17 S CA -0.792 57.400 58.200 -0.013 0.000 0.899 17 S CB 1.459 64.686 63.200 0.044 0.000 1.100 17 S HN 0.333 nan 8.310 nan 0.000 0.482 18 Y N 0.951 121.253 120.300 0.003 0.000 2.314 18 Y HA 0.328 4.880 4.550 0.003 0.000 0.334 18 Y C 0.486 176.390 175.900 0.006 0.000 1.266 18 Y CA -0.453 57.649 58.100 0.004 0.000 1.391 18 Y CB 0.336 38.797 38.460 0.001 0.000 1.306 18 Y HN 0.417 nan 8.280 nan 0.000 0.558 19 L N 2.702 124.040 121.223 0.192 0.000 2.462 19 L HA 0.104 4.446 4.340 0.004 0.000 0.272 19 L C 0.579 177.504 176.870 0.092 0.000 1.166 19 L CA -0.238 54.668 54.840 0.110 0.000 0.880 19 L CB 0.214 42.326 42.059 0.089 0.000 1.142 19 L HN 0.722 nan 8.230 nan 0.000 0.473 20 S N 1.811 117.551 115.700 0.067 0.000 2.600 20 S HA 0.105 4.577 4.470 0.004 0.000 0.265 20 S C 1.026 175.640 174.600 0.024 0.000 1.325 20 S CA -0.497 57.727 58.200 0.041 0.000 1.002 20 S CB 0.705 63.927 63.200 0.036 0.000 0.921 20 S HN 0.667 nan 8.310 nan 0.000 0.554 21 N N 1.261 119.963 118.700 0.003 0.000 2.091 21 N HA -0.161 4.581 4.740 0.004 0.000 0.193 21 N C 1.832 177.344 175.510 0.004 0.000 1.021 21 N CA 2.215 55.258 53.050 -0.012 0.000 0.862 21 N CB -1.000 37.474 38.487 -0.022 0.000 1.018 21 N HN 0.926 nan 8.380 nan 0.000 0.429 22 T N -2.494 112.071 114.554 0.018 0.000 3.043 22 T HA 0.110 4.463 4.350 0.004 0.000 0.263 22 T C 1.498 176.226 174.700 0.046 0.000 1.094 22 T CA 0.549 62.668 62.100 0.032 0.000 1.127 22 T CB -0.085 68.800 68.868 0.029 0.000 0.905 22 T HN 0.210 nan 8.240 nan 0.000 0.490 23 E N 0.879 121.106 120.200 0.045 0.000 2.152 23 E HA 0.135 4.488 4.350 0.004 0.000 0.192 23 E C 1.956 178.597 176.600 0.069 0.000 0.983 23 E CA 0.549 56.982 56.400 0.054 0.000 0.818 23 E CB -0.163 29.567 29.700 0.050 0.000 0.758 23 E HN 0.458 nan 8.360 nan 0.000 0.467 24 L N 0.721 121.983 121.223 0.065 0.000 2.313 24 L HA -0.099 4.243 4.340 0.004 0.000 0.214 24 L C 2.302 179.245 176.870 0.122 0.000 1.119 24 L CA 0.623 55.511 54.840 0.081 0.000 0.809 24 L CB -0.049 42.032 42.059 0.038 0.000 0.933 24 L HN 0.133 nan 8.230 nan 0.000 0.449 25 Q N -0.350 119.514 119.800 0.107 0.000 2.245 25 Q HA -0.057 4.285 4.340 0.004 0.000 0.201 25 Q C 2.095 178.208 176.000 0.188 0.000 0.955 25 Q CA 1.144 57.044 55.803 0.161 0.000 0.870 25 Q CB 0.079 28.881 28.738 0.107 0.000 0.945 25 Q HN 0.502 nan 8.270 nan 0.000 0.461 26 A N -0.161 122.740 122.820 0.135 0.000 2.238 26 A HA 0.055 4.377 4.320 0.004 0.000 0.208 26 A C 1.743 179.401 177.584 0.125 0.000 1.177 26 A CA 0.385 52.489 52.037 0.112 0.000 0.804 26 A CB 0.304 19.350 19.000 0.078 0.000 0.823 26 A HN 0.153 nan 8.150 nan 0.000 0.482 27 V N -2.149 117.871 119.914 0.176 0.000 3.048 27 V HA 0.031 4.153 4.120 0.004 0.000 0.241 27 V C 1.916 178.219 176.094 0.348 0.000 1.129 27 V CA 0.802 63.221 62.300 0.197 0.000 1.128 27 V CB -0.714 31.220 31.823 0.185 0.000 0.849 27 V HN 0.551 nan 8.190 nan 0.000 0.475 28 F N 2.938 123.007 119.950 0.198 0.000 2.084 28 F HA 0.040 4.575 4.527 0.012 0.000 0.296 28 F C 2.111 178.060 175.800 0.248 0.000 1.111 28 F CA 1.819 59.944 58.000 0.209 0.000 1.224 28 F CB -0.808 38.231 39.000 0.066 0.000 0.991 28 F HN 0.161 nan 8.300 nan 0.000 0.471 29 G N -0.210 108.652 108.800 0.103 0.000 2.882 29 G HA2 -0.100 3.863 3.960 0.004 0.000 0.206 29 G HA3 -0.100 3.863 3.960 0.004 0.000 0.206 29 G C 1.570 176.488 174.900 0.029 0.000 1.155 29 G CA -0.093 44.991 45.100 -0.027 0.000 0.800 29 G HN 0.313 nan 8.290 nan 0.000 0.524 30 R N -0.993 119.566 120.500 0.098 0.000 2.334 30 R HA 0.236 4.578 4.340 0.004 0.000 0.216 30 R C 1.222 177.512 176.300 -0.016 0.000 0.905 30 R CA -0.317 55.804 56.100 0.034 0.000 1.064 30 R CB -0.031 30.270 30.300 0.003 0.000 1.046 30 R HN 0.413 nan 8.270 nan 0.000 0.508 31 F N 1.031 120.916 119.950 -0.108 0.000 2.365 31 F HA -0.100 4.427 4.527 0.000 0.000 0.300 31 F C 1.924 177.676 175.800 -0.080 0.000 1.090 31 F CA 0.947 58.887 58.000 -0.099 0.000 1.408 31 F CB 0.101 39.010 39.000 -0.153 0.000 1.060 31 F HN 0.058 nan 8.300 nan 0.000 0.534 32 N N -0.161 118.581 118.700 0.071 0.000 2.250 32 N HA -0.084 4.659 4.740 0.004 0.000 0.181 32 N C 1.924 177.443 175.510 0.015 0.000 1.017 32 N CA 0.645 53.711 53.050 0.027 0.000 0.866 32 N CB -0.330 38.157 38.487 0.001 0.000 0.985 32 N HN 0.281 nan 8.380 nan 0.000 0.429 33 R N 0.852 121.356 120.500 0.006 0.000 2.119 33 R HA 0.132 4.474 4.340 0.004 0.000 0.222 33 R C 1.858 178.154 176.300 -0.006 0.000 1.088 33 R CA 0.769 56.873 56.100 0.006 0.000 0.984 33 R CB 0.051 30.356 30.300 0.010 0.000 0.884 33 R HN 0.123 nan 8.270 nan 0.000 0.447 34 A N 0.199 122.989 122.820 -0.050 0.000 2.067 34 A HA -0.044 4.278 4.320 0.004 0.000 0.217 34 A C 2.003 179.554 177.584 -0.055 0.000 1.156 34 A CA 0.531 52.515 52.037 -0.089 0.000 0.683 34 A CB -0.214 18.656 19.000 -0.218 0.000 0.808 34 A HN 0.206 nan 8.150 nan 0.000 0.455 35 R N -0.559 119.927 120.500 -0.023 0.000 2.119 35 R HA 0.051 4.393 4.340 0.004 0.000 0.222 35 R C 2.117 178.426 176.300 0.015 0.000 1.088 35 R CA 1.044 57.146 56.100 0.005 0.000 0.984 35 R CB -0.182 30.134 30.300 0.027 0.000 0.884 35 R HN 0.434 nan 8.270 nan 0.000 0.447 36 A N -0.280 122.551 122.820 0.019 0.000 2.067 36 A HA 0.051 4.374 4.320 0.004 0.000 0.217 36 A C 2.080 179.692 177.584 0.046 0.000 1.156 36 A CA 1.173 53.230 52.037 0.032 0.000 0.683 36 A CB -0.449 18.570 19.000 0.032 0.000 0.808 36 A HN 0.503 nan 8.150 nan 0.000 0.455 37 G N -0.279 108.541 108.800 0.034 0.000 2.421 37 G HA2 -0.036 3.927 3.960 0.004 0.000 0.217 37 G HA3 -0.036 3.927 3.960 0.004 0.000 0.217 37 G C 1.421 176.338 174.900 0.028 0.000 1.143 37 G CA 0.809 45.932 45.100 0.038 0.000 0.784 37 G HN 0.427 nan 8.290 nan 0.000 0.541 38 L N -0.197 121.037 121.223 0.019 0.000 2.341 38 L HA 0.162 4.504 4.340 0.004 0.000 0.214 38 L C 2.542 179.437 176.870 0.042 0.000 1.115 38 L CA 0.710 55.563 54.840 0.021 0.000 0.820 38 L CB -0.057 42.006 42.059 0.007 0.000 0.944 38 L HN 0.293 nan 8.230 nan 0.000 0.452 39 E N 0.634 120.865 120.200 0.051 0.000 2.170 39 E HA -0.115 4.237 4.350 0.004 0.000 0.191 39 E C 2.232 178.892 176.600 0.101 0.000 0.981 39 E CA 0.831 57.267 56.400 0.060 0.000 0.830 39 E CB 0.166 29.894 29.700 0.047 0.000 0.775 39 E HN 0.401 nan 8.360 nan 0.000 0.470 40 A N 1.109 124.008 122.820 0.131 0.000 1.930 40 A HA -0.008 4.314 4.320 0.004 0.000 0.217 40 A C 2.329 180.121 177.584 0.346 0.000 1.175 40 A CA 1.431 53.615 52.037 0.246 0.000 0.627 40 A CB -0.534 18.601 19.000 0.225 0.000 0.815 40 A HN 0.370 nan 8.150 nan 0.000 0.443 41 A N -0.421 122.498 122.820 0.165 0.000 1.930 41 A HA -0.116 4.206 4.320 0.004 0.000 0.217 41 A C 2.223 179.894 177.584 0.144 0.000 1.175 41 A CA 1.594 53.697 52.037 0.110 0.000 0.627 41 A CB -0.412 18.612 19.000 0.040 0.000 0.815 41 A HN 0.505 nan 8.150 nan 0.000 0.443 42 R N -0.637 119.930 120.500 0.111 0.000 2.092 42 R HA -0.040 4.302 4.340 0.004 0.000 0.231 42 R C 2.364 178.697 176.300 0.055 0.000 1.119 42 R CA 1.207 57.347 56.100 0.066 0.000 0.970 42 R CB -0.328 29.999 30.300 0.045 0.000 0.864 42 R HN 0.483 nan 8.270 nan 0.000 0.440 43 A N -0.168 122.713 122.820 0.101 0.000 1.902 43 A HA -0.141 4.181 4.320 0.004 0.000 0.217 43 A C 1.900 179.410 177.584 -0.123 0.000 1.181 43 A CA 1.141 53.194 52.037 0.025 0.000 0.623 43 A CB -0.600 18.469 19.000 0.116 0.000 0.818 43 A HN 0.329 nan 8.150 nan 0.000 0.443 44 F N -0.043 119.880 119.950 -0.045 0.000 2.206 44 F HA -0.019 4.501 4.527 -0.010 0.000 0.298 44 F C 2.727 178.424 175.800 -0.171 0.000 1.090 44 F CA 0.964 58.920 58.000 -0.072 0.000 1.323 44 F CB -0.143 38.893 39.000 0.060 0.000 1.028 44 F HN 0.257 nan 8.300 nan 0.000 0.492 45 A N -0.287 122.575 122.820 0.070 0.000 2.015 45 A HA -0.164 4.158 4.320 0.004 0.000 0.219 45 A C 1.891 179.423 177.584 -0.087 0.000 1.163 45 A CA 1.775 53.808 52.037 -0.006 0.000 0.646 45 A CB -0.782 18.227 19.000 0.015 0.000 0.806 45 A HN 0.472 nan 8.150 nan 0.000 0.448 46 N N -0.697 117.912 118.700 -0.152 0.000 2.278 46 N HA -0.037 4.705 4.740 0.004 0.000 0.181 46 N C 0.847 176.167 175.510 -0.317 0.000 1.023 46 N CA 0.941 53.874 53.050 -0.194 0.000 0.862 46 N CB 0.016 38.402 38.487 -0.167 0.000 1.003 46 N HN 0.451 nan 8.380 nan 0.000 0.431 47 N N 0.153 118.497 118.700 -0.592 0.000 2.250 47 N HA 0.046 4.788 4.740 0.004 0.000 0.190 47 N C 1.650 176.575 175.510 -0.974 0.000 1.116 47 N CA 0.106 52.616 53.050 -0.900 0.000 0.881 47 N CB 0.417 38.048 38.487 -1.427 0.000 1.006 47 N HN 0.140 nan 8.380 nan 0.000 0.491 48 G N 3.035 111.429 108.800 -0.677 0.000 2.703 48 G HA2 -0.331 3.631 3.960 0.004 0.000 0.222 48 G HA3 -0.331 3.631 3.960 0.004 0.000 0.222 48 G C 1.687 176.557 174.900 -0.050 0.000 1.183 48 G CA 1.030 45.989 45.100 -0.235 0.000 0.775 48 G HN 0.178 nan 8.290 nan 0.000 0.615 49 K N 0.432 120.793 120.400 -0.066 0.000 2.097 49 K HA -0.048 4.274 4.320 0.004 0.000 0.206 49 K C 2.416 179.034 176.600 0.030 0.000 1.049 49 K CA 1.051 57.343 56.287 0.008 0.000 0.933 49 K CB -0.286 32.208 32.500 -0.010 0.000 0.717 49 K HN 0.368 nan 8.250 nan 0.000 0.442 50 K N -0.296 120.078 120.400 -0.043 0.000 2.057 50 K HA -0.144 4.178 4.320 0.004 0.000 0.206 50 K C 1.866 178.571 176.600 0.175 0.000 1.050 50 K CA 0.969 57.266 56.287 0.016 0.000 0.935 50 K CB -0.046 32.409 32.500 -0.074 0.000 0.715 50 K HN 0.123 nan 8.250 nan 0.000 0.439 51 W N 0.656 121.976 121.300 0.033 0.000 2.388 51 W HA 0.041 4.693 4.660 -0.012 0.000 0.294 51 W C 2.262 178.842 176.519 0.101 0.000 1.212 51 W CA 0.851 58.222 57.345 0.044 0.000 1.271 51 W CB -1.016 28.438 29.460 -0.010 0.000 1.126 51 W HN 0.177 nan 8.180 nan 0.000 0.535 52 A N -0.233 122.779 122.820 0.320 0.000 2.066 52 A HA -0.154 4.169 4.320 0.004 0.000 0.218 52 A C 1.898 179.591 177.584 0.181 0.000 1.157 52 A CA 1.853 54.038 52.037 0.247 0.000 0.670 52 A CB -0.457 18.674 19.000 0.218 0.000 0.804 52 A HN 0.215 nan 8.150 nan 0.000 0.453 53 E N -0.090 120.211 120.200 0.167 0.000 2.076 53 E HA 0.100 4.453 4.350 0.004 0.000 0.190 53 E C 2.031 178.703 176.600 0.119 0.000 0.979 53 E CA 1.164 57.640 56.400 0.127 0.000 0.807 53 E CB -0.290 29.478 29.700 0.113 0.000 0.761 53 E HN 0.462 nan 8.360 nan 0.000 0.454 54 A N 0.279 123.214 122.820 0.192 0.000 2.014 54 A HA 0.114 4.436 4.320 0.004 0.000 0.218 54 A C 2.236 179.949 177.584 0.216 0.000 1.163 54 A CA 1.421 53.604 52.037 0.242 0.000 0.652 54 A CB -0.490 18.735 19.000 0.375 0.000 0.808 54 A HN 0.320 nan 8.150 nan 0.000 0.449 55 A N -0.071 122.892 122.820 0.239 0.000 1.898 55 A HA 0.303 4.625 4.320 0.004 0.000 0.214 55 A C 2.459 179.984 177.584 -0.097 0.000 1.183 55 A CA 1.563 53.706 52.037 0.178 0.000 0.622 55 A CB -0.917 18.234 19.000 0.253 0.000 0.824 55 A HN 0.925 nan 8.150 nan 0.000 0.444 56 A N 0.387 123.120 122.820 -0.145 0.000 1.908 56 A HA -0.207 4.115 4.320 0.004 0.000 0.218 56 A C 1.945 178.942 177.584 -0.978 0.000 1.181 56 A CA 1.759 53.522 52.037 -0.457 0.000 0.627 56 A CB -0.628 18.232 19.000 -0.233 0.000 0.818 56 A HN 0.533 nan 8.150 nan 0.000 0.445 57 N N -1.201 117.185 118.700 -0.523 0.000 2.244 57 N HA -0.156 4.586 4.740 0.004 0.000 0.183 57 N C 1.608 176.902 175.510 -0.360 0.000 1.016 57 N CA 1.564 54.391 53.050 -0.372 0.000 0.866 57 N CB -0.413 38.023 38.487 -0.086 0.000 0.980 57 N HN 0.778 nan 8.380 nan 0.000 0.430 58 H N 0.483 119.233 119.070 -0.533 0.000 2.462 58 H HA 0.104 4.663 4.556 0.006 0.000 0.292 58 H C 1.831 176.915 175.328 -0.407 0.000 1.049 58 H CA 0.815 56.508 56.048 -0.593 0.000 1.334 58 H CB 0.040 29.123 29.762 -1.133 0.000 1.404 58 H HN -0.120 nan 8.280 nan 0.000 0.544 59 V N 0.018 119.624 119.914 -0.513 0.000 2.379 59 V HA -0.227 3.896 4.120 0.004 0.000 0.245 59 V C 1.783 177.731 176.094 -0.244 0.000 1.044 59 V CA 1.529 63.614 62.300 -0.358 0.000 1.036 59 V CB -0.705 30.933 31.823 -0.307 0.000 0.664 59 V HN 0.450 nan 8.190 nan 0.000 0.453 60 Y N 0.708 120.886 120.300 -0.203 0.000 2.403 60 Y HA -0.160 4.393 4.550 0.006 0.000 0.291 60 Y C 2.501 178.291 175.900 -0.183 0.000 1.143 60 Y CA 0.748 58.733 58.100 -0.193 0.000 1.257 60 Y CB -0.913 37.457 38.460 -0.151 0.000 0.984 60 Y HN 0.381 nan 8.280 nan 0.000 0.550 61 Q N -0.708 119.020 119.800 -0.119 0.000 2.204 61 Q HA -0.056 4.286 4.340 0.004 0.000 0.198 61 Q C 2.150 178.002 176.000 -0.247 0.000 0.946 61 Q CA 0.435 56.141 55.803 -0.161 0.000 0.859 61 Q CB 0.119 28.751 28.738 -0.178 0.000 0.946 61 Q HN 0.113 nan 8.270 nan 0.000 0.474 62 K N 0.019 120.169 120.400 -0.416 0.000 2.167 62 K HA 0.028 4.350 4.320 0.004 0.000 0.203 62 K C -0.105 176.128 176.600 -0.612 0.000 1.052 62 K CA 0.773 56.708 56.287 -0.586 0.000 0.956 62 K CB 0.379 32.376 32.500 -0.839 0.000 0.735 62 K HN 0.087 nan 8.250 nan 0.000 0.451 63 F N 0.825 120.695 119.950 -0.133 0.000 2.550 63 F HA 0.264 4.793 4.527 0.003 0.000 0.348 63 F C -1.842 173.850 175.800 -0.179 0.000 1.219 63 F CA -2.013 55.929 58.000 -0.096 0.000 1.203 63 F CB 1.641 40.475 39.000 -0.277 0.000 1.436 63 F HN -0.102 nan 8.300 nan 0.000 0.541 64 P HA -0.223 nan 4.420 nan 0.000 0.223 64 P C 1.318 178.620 177.300 0.003 0.000 1.144 64 P CA 1.314 64.426 63.100 0.021 0.000 0.783 64 P CB -0.216 31.503 31.700 0.032 0.000 0.771 65 Y N -1.061 119.211 120.300 -0.046 0.000 2.373 65 Y HA -0.085 4.468 4.550 0.004 0.000 0.293 65 Y C 1.942 177.698 175.900 -0.239 0.000 1.129 65 Y CA 1.316 59.337 58.100 -0.131 0.000 1.226 65 Y CB -2.278 36.120 38.460 -0.105 0.000 1.000 65 Y HN -0.090 nan 8.280 nan 0.000 0.549 66 T N -3.395 110.679 114.554 -0.799 0.000 2.977 66 T HA -0.136 4.216 4.350 0.004 0.000 0.271 66 T C 1.426 175.907 174.700 -0.366 0.000 1.105 66 T CA 1.656 63.346 62.100 -0.683 0.000 1.116 66 T CB -0.845 67.482 68.868 -0.903 0.000 0.878 66 T HN 0.467 nan 8.240 nan 0.000 0.509 67 T N 0.796 115.168 114.554 -0.304 0.000 3.039 67 T HA 0.132 4.484 4.350 0.004 0.000 0.250 67 T C 0.825 175.410 174.700 -0.192 0.000 1.052 67 T CA 0.381 62.320 62.100 -0.269 0.000 1.125 67 T CB 0.151 68.866 68.868 -0.256 0.000 0.908 67 T HN 0.248 nan 8.240 nan 0.000 0.473 68 Q N 0.974 120.676 119.800 -0.163 0.000 2.965 68 Q HA 0.489 4.831 4.340 0.004 0.000 0.288 68 Q C -1.020 174.896 176.000 -0.139 0.000 0.974 68 Q CA 0.042 55.773 55.803 -0.121 0.000 0.849 68 Q CB 1.025 29.717 28.738 -0.076 0.000 1.280 68 Q HN 0.316 nan 8.270 nan 0.000 0.441 69 M N 0.311 119.781 119.600 -0.218 0.000 2.562 69 M HA 0.113 4.595 4.480 0.004 0.000 0.281 69 M C 0.403 176.546 176.300 -0.262 0.000 1.195 69 M CA -0.316 54.797 55.300 -0.311 0.000 0.888 69 M CB 2.162 34.408 32.600 -0.589 0.000 1.731 69 M HN 0.299 nan 8.290 nan 0.000 0.493 70 Q N 1.520 121.241 119.800 -0.131 0.000 2.766 70 Q HA -0.274 4.068 4.340 0.004 0.000 0.475 70 Q C 1.060 177.137 176.000 0.128 0.000 0.473 70 Q CA 4.015 59.851 55.803 0.054 0.000 1.025 70 Q CB -1.037 27.814 28.738 0.187 0.000 1.611 70 Q HN 1.137 nan 8.270 nan 0.000 1.129 71 G N -4.681 104.296 108.800 0.294 0.000 3.845 71 G HA2 -0.021 3.941 3.960 0.004 0.000 0.198 71 G HA3 -0.021 3.941 3.960 0.004 0.000 0.198 71 G C -1.561 173.447 174.900 0.181 0.000 0.890 71 G CA 0.194 45.422 45.100 0.213 0.000 0.885 71 G HN 0.447 nan 8.290 nan 0.000 0.407 72 P HA -0.070 nan 4.420 nan 0.000 0.214 72 P C 1.296 178.595 177.300 -0.003 0.000 1.162 72 P CA 1.675 64.810 63.100 0.059 0.000 0.879 72 P CB -0.035 31.695 31.700 0.049 0.000 0.786 73 Q N -1.746 117.965 119.800 -0.148 0.000 2.247 73 Q HA 0.072 4.415 4.340 0.004 0.000 0.211 73 Q C -0.129 175.731 176.000 -0.232 0.000 0.861 73 Q CA -0.072 55.619 55.803 -0.187 0.000 0.949 73 Q CB -0.291 28.324 28.738 -0.205 0.000 1.115 73 Q HN 0.297 nan 8.270 nan 0.000 0.507 74 Y N 0.808 121.144 120.300 0.061 0.000 2.352 74 Y HA 0.549 5.101 4.550 0.003 0.000 0.326 74 Y C 0.684 176.523 175.900 -0.101 0.000 1.166 74 Y CA -0.934 57.113 58.100 -0.088 0.000 1.182 74 Y CB 1.233 39.626 38.460 -0.112 0.000 1.216 74 Y HN 0.070 nan 8.280 nan 0.000 0.474 75 A N 0.897 123.709 122.820 -0.013 0.000 3.135 75 A HA 0.224 4.546 4.320 0.004 0.000 0.253 75 A C 0.944 178.430 177.584 -0.164 0.000 1.638 75 A CA 0.097 52.081 52.037 -0.089 0.000 1.295 75 A CB -1.207 17.719 19.000 -0.123 0.000 1.106 75 A HN 0.765 nan 8.150 nan 0.000 0.648 76 S N -0.664 114.991 115.700 -0.075 0.000 2.593 76 S HA 0.082 4.554 4.470 0.004 0.000 0.217 76 S C 0.764 175.311 174.600 -0.089 0.000 0.966 76 S CA 0.553 58.695 58.200 -0.097 0.000 0.914 76 S CB -0.399 62.772 63.200 -0.049 0.000 0.776 76 S HN 0.672 nan 8.310 nan 0.000 0.523 77 T N -0.937 113.573 114.554 -0.074 0.000 2.916 77 T HA 0.512 4.864 4.350 0.004 0.000 0.292 77 T C -2.618 172.044 174.700 -0.064 0.000 1.055 77 T CA -1.864 60.203 62.100 -0.055 0.000 1.009 77 T CB 1.822 70.677 68.868 -0.021 0.000 1.118 77 T HN -0.198 nan 8.240 nan 0.000 0.497 78 P HA -0.072 nan 4.420 nan 0.000 0.225 78 P C 0.937 178.232 177.300 -0.008 0.000 1.148 78 P CA 0.878 63.956 63.100 -0.036 0.000 0.779 78 P CB 0.413 32.100 31.700 -0.023 0.000 0.780 79 E N 0.164 120.363 120.200 -0.002 0.000 2.230 79 E HA -0.026 4.326 4.350 0.004 0.000 0.192 79 E C 2.146 178.763 176.600 0.027 0.000 0.987 79 E CA 0.804 57.214 56.400 0.017 0.000 0.841 79 E CB -0.514 29.196 29.700 0.017 0.000 0.783 79 E HN 0.155 nan 8.360 nan 0.000 0.481 80 G N 0.930 109.737 108.800 0.012 0.000 2.408 80 G HA2 -0.165 3.797 3.960 0.004 0.000 0.215 80 G HA3 -0.165 3.797 3.960 0.004 0.000 0.215 80 G C 1.498 176.417 174.900 0.033 0.000 1.156 80 G CA 0.175 45.289 45.100 0.023 0.000 0.793 80 G HN 0.082 nan 8.290 nan 0.000 0.535 81 K N 0.549 120.944 120.400 -0.008 0.000 2.148 81 K HA 0.093 4.415 4.320 0.004 0.000 0.204 81 K C 2.805 179.486 176.600 0.134 0.000 1.050 81 K CA 0.837 57.142 56.287 0.029 0.000 0.942 81 K CB -0.074 32.363 32.500 -0.105 0.000 0.724 81 K HN 0.265 nan 8.250 nan 0.000 0.446 82 A N 1.421 124.295 122.820 0.090 0.000 1.968 82 A HA -0.146 4.176 4.320 0.004 0.000 0.217 82 A C 2.004 179.659 177.584 0.118 0.000 1.169 82 A CA 1.370 53.466 52.037 0.099 0.000 0.638 82 A CB -0.147 18.894 19.000 0.068 0.000 0.812 82 A HN 0.055 nan 8.150 nan 0.000 0.446 83 K N -0.415 120.057 120.400 0.120 0.000 2.103 83 K HA -0.074 4.249 4.320 0.004 0.000 0.204 83 K C 1.872 178.589 176.600 0.194 0.000 1.052 83 K CA 1.427 57.800 56.287 0.142 0.000 0.945 83 K CB -1.008 31.569 32.500 0.128 0.000 0.722 83 K HN 0.441 nan 8.250 nan 0.000 0.443 84 C N -0.404 119.017 119.300 0.202 0.000 2.429 84 C HA -0.033 4.430 4.460 0.004 0.000 0.277 84 C C 2.344 177.468 174.990 0.222 0.000 1.262 84 C CA 0.887 60.041 59.018 0.227 0.000 1.733 84 C CB -0.773 27.104 27.740 0.228 0.000 2.010 84 C HN 0.330 nan 8.230 nan 0.000 0.483 85 V N 0.965 120.997 119.914 0.195 0.000 2.343 85 V HA -0.203 3.919 4.120 0.004 0.000 0.247 85 V C 2.684 178.895 176.094 0.195 0.000 1.051 85 V CA 2.362 64.767 62.300 0.176 0.000 1.036 85 V CB -0.904 31.008 31.823 0.149 0.000 0.654 85 V HN 0.563 nan 8.190 nan 0.000 0.451 86 R N 0.013 120.625 120.500 0.187 0.000 2.092 86 R HA -0.167 4.175 4.340 0.004 0.000 0.231 86 R C 1.968 178.417 176.300 0.249 0.000 1.119 86 R CA 1.838 58.048 56.100 0.182 0.000 0.970 86 R CB -0.251 30.139 30.300 0.150 0.000 0.864 86 R HN 0.503 nan 8.270 nan 0.000 0.440 87 D N 0.327 120.914 120.400 0.311 0.000 2.149 87 D HA -0.115 4.527 4.640 0.004 0.000 0.201 87 D C 1.810 178.418 176.300 0.514 0.000 0.972 87 D CA 0.818 55.059 54.000 0.401 0.000 0.835 87 D CB 0.024 41.150 40.800 0.542 0.000 0.966 87 D HN 0.212 nan 8.370 nan 0.000 0.476 88 I N 0.948 121.810 120.570 0.487 0.000 2.286 88 I HA -0.176 3.996 4.170 0.004 0.000 0.245 88 I C 2.044 178.416 176.117 0.425 0.000 1.104 88 I CA 1.016 62.616 61.300 0.500 0.000 1.397 88 I CB -1.094 37.111 38.000 0.341 0.000 1.072 88 I HN -0.055 nan 8.210 nan 0.000 0.417 89 D N 0.092 120.677 120.400 0.308 0.000 2.149 89 D HA -0.264 4.379 4.640 0.004 0.000 0.198 89 D C 2.254 178.669 176.300 0.192 0.000 0.990 89 D CA 1.437 55.574 54.000 0.228 0.000 0.839 89 D CB -0.114 40.774 40.800 0.147 0.000 0.948 89 D HN 0.458 nan 8.370 nan 0.000 0.460 90 H N -2.017 117.101 119.070 0.080 0.000 2.352 90 H HA -0.170 4.387 4.556 0.003 0.000 0.299 90 H C 1.584 176.824 175.328 -0.146 0.000 1.097 90 H CA 1.514 57.501 56.048 -0.102 0.000 1.311 90 H CB -0.001 29.655 29.762 -0.176 0.000 1.377 90 H HN 0.202 nan 8.280 nan 0.000 0.504 91 Y N -0.373 120.086 120.300 0.264 0.000 2.145 91 Y HA -0.192 4.359 4.550 0.002 0.000 0.286 91 Y C 2.162 178.164 175.900 0.169 0.000 1.145 91 Y CA 0.927 59.175 58.100 0.248 0.000 1.148 91 Y CB -0.231 38.409 38.460 0.300 0.000 0.981 91 Y HN 0.218 nan 8.280 nan 0.000 0.507 92 L N -0.474 120.985 121.223 0.394 0.000 2.131 92 L HA -0.166 4.176 4.340 0.004 0.000 0.210 92 L C 2.370 179.283 176.870 0.073 0.000 1.092 92 L CA 1.468 56.548 54.840 0.401 0.000 0.759 92 L CB -0.984 41.404 42.059 0.549 0.000 0.903 92 L HN 0.083 nan 8.230 nan 0.000 0.435 93 R N -1.205 119.244 120.500 -0.085 0.000 2.073 93 R HA -0.093 4.249 4.340 0.004 0.000 0.229 93 R C 2.100 177.852 176.300 -0.913 0.000 1.120 93 R CA 1.657 57.490 56.100 -0.446 0.000 0.967 93 R CB -0.163 29.916 30.300 -0.368 0.000 0.862 93 R HN 0.300 nan 8.270 nan 0.000 0.436 94 T N 0.533 114.800 114.554 -0.477 0.000 2.904 94 T HA -0.037 4.315 4.350 0.004 0.000 0.267 94 T C 1.707 176.268 174.700 -0.231 0.000 1.059 94 T CA 0.902 62.823 62.100 -0.297 0.000 1.137 94 T CB -0.025 68.822 68.868 -0.035 0.000 0.879 94 T HN 0.124 nan 8.240 nan 0.000 0.467 95 I N 1.860 122.304 120.570 -0.210 0.000 2.252 95 I HA -0.173 3.999 4.170 0.004 0.000 0.245 95 I C 2.762 178.579 176.117 -0.501 0.000 1.102 95 I CA 1.196 62.355 61.300 -0.236 0.000 1.385 95 I CB -0.300 37.626 38.000 -0.124 0.000 1.064 95 I HN 0.288 nan 8.210 nan 0.000 0.414 96 S N 0.388 115.661 115.700 -0.711 0.000 2.400 96 S HA -0.245 4.227 4.470 0.004 0.000 0.232 96 S C 2.070 176.496 174.600 -0.291 0.000 1.025 96 S CA 1.213 59.050 58.200 -0.605 0.000 0.993 96 S CB -0.764 62.151 63.200 -0.475 0.000 0.808 96 S HN 0.382 nan 8.310 nan 0.000 0.478 97 Y N 1.313 121.478 120.300 -0.225 0.000 2.200 97 Y HA 0.046 4.599 4.550 0.004 0.000 0.290 97 Y C 3.133 178.876 175.900 -0.262 0.000 1.137 97 Y CA -0.514 57.469 58.100 -0.195 0.000 1.163 97 Y CB -1.563 36.805 38.460 -0.154 0.000 0.988 97 Y HN 0.365 nan 8.280 nan 0.000 0.518 98 C N -1.127 118.035 119.300 -0.230 0.000 2.425 98 C HA -0.188 4.274 4.460 0.004 0.000 0.277 98 C C 2.952 177.538 174.990 -0.673 0.000 1.280 98 C CA 0.769 59.434 59.018 -0.587 0.000 1.744 98 C CB -1.443 25.689 27.740 -1.013 0.000 1.989 98 C HN 0.649 nan 8.230 nan 0.000 0.491 99 C N 0.082 119.131 119.300 -0.419 0.000 2.429 99 C HA -0.074 4.388 4.460 0.004 0.000 0.277 99 C C 2.737 177.679 174.990 -0.080 0.000 1.262 99 C CA 1.092 60.031 59.018 -0.132 0.000 1.733 99 C CB -1.252 26.456 27.740 -0.053 0.000 2.010 99 C HN 0.538 nan 8.230 nan 0.000 0.483 100 V N -0.061 119.801 119.914 -0.087 0.000 2.343 100 V HA -0.162 3.961 4.120 0.004 0.000 0.247 100 V C 2.395 178.441 176.094 -0.081 0.000 1.051 100 V CA 1.886 64.153 62.300 -0.056 0.000 1.036 100 V CB -0.706 31.104 31.823 -0.022 0.000 0.654 100 V HN 0.463 nan 8.190 nan 0.000 0.451 101 V N -0.047 119.801 119.914 -0.110 0.000 2.453 101 V HA 0.132 4.254 4.120 0.004 0.000 0.247 101 V C 1.763 177.798 176.094 -0.099 0.000 1.048 101 V CA 1.835 64.068 62.300 -0.111 0.000 1.049 101 V CB -0.123 31.628 31.823 -0.120 0.000 0.672 101 V HN 0.836 nan 8.190 nan 0.000 0.457 102 G N -0.838 107.899 108.800 -0.105 0.000 2.142 102 G HA2 0.002 3.964 3.960 0.004 0.000 0.225 102 G HA3 0.002 3.964 3.960 0.004 0.000 0.225 102 G C 0.262 175.173 174.900 0.018 0.000 1.015 102 G CA 0.156 45.251 45.100 -0.007 0.000 0.716 102 G HN 1.250 nan 8.290 nan 0.000 0.508 103 G N -2.064 106.671 108.800 -0.108 0.000 2.660 103 G HA2 0.721 4.684 3.960 0.004 0.000 0.290 103 G HA3 0.721 4.684 3.960 0.004 0.000 0.290 103 G C 0.660 175.411 174.900 -0.250 0.000 1.432 103 G CA 0.775 45.829 45.100 -0.077 0.000 0.807 103 G HN 1.188 nan 8.290 nan 0.000 0.485 104 T N -1.932 112.511 114.554 -0.184 0.000 3.118 104 T HA 0.137 4.489 4.350 0.004 0.000 0.260 104 T C 2.415 177.010 174.700 -0.175 0.000 1.139 104 T CA 1.575 63.490 62.100 -0.308 0.000 1.085 104 T CB -0.182 68.264 68.868 -0.704 0.000 0.934 104 T HN 1.192 nan 8.240 nan 0.000 0.518 105 G N 3.091 111.821 108.800 -0.116 0.000 2.783 105 G HA2 -0.267 3.696 3.960 0.004 0.000 0.225 105 G HA3 -0.267 3.696 3.960 0.004 0.000 0.225 105 G C -0.526 174.373 174.900 -0.003 0.000 1.191 105 G CA 1.270 46.342 45.100 -0.047 0.000 0.774 105 G HN 0.465 nan 8.290 nan 0.000 0.632 106 P HA -0.036 nan 4.420 nan 0.000 0.217 106 P C 2.051 179.439 177.300 0.147 0.000 1.148 106 P CA 0.804 63.945 63.100 0.069 0.000 0.828 106 P CB -0.118 31.636 31.700 0.089 0.000 0.783 107 L N -1.093 120.212 121.223 0.138 0.000 2.131 107 L HA -0.095 4.247 4.340 0.004 0.000 0.206 107 L C 1.997 179.021 176.870 0.256 0.000 1.087 107 L CA 1.204 56.198 54.840 0.256 0.000 0.767 107 L CB -0.726 41.536 42.059 0.339 0.000 0.917 107 L HN -0.043 nan 8.230 nan 0.000 0.441 108 D N 0.306 120.833 120.400 0.211 0.000 2.117 108 D HA -0.182 4.460 4.640 0.004 0.000 0.197 108 D C 1.604 177.976 176.300 0.119 0.000 0.987 108 D CA 1.381 55.491 54.000 0.185 0.000 0.829 108 D CB -0.062 40.823 40.800 0.141 0.000 0.961 108 D HN 0.298 nan 8.370 nan 0.000 0.460 109 D N -0.669 119.800 120.400 0.116 0.000 2.144 109 D HA -0.135 4.507 4.640 0.004 0.000 0.200 109 D C 1.810 178.197 176.300 0.145 0.000 0.978 109 D CA 0.707 54.773 54.000 0.109 0.000 0.833 109 D CB -0.337 40.524 40.800 0.100 0.000 0.961 109 D HN 0.365 nan 8.370 nan 0.000 0.470 110 Y N 0.375 120.700 120.300 0.041 0.000 2.230 110 Y HA -0.072 4.480 4.550 0.003 0.000 0.294 110 Y C 2.032 177.914 175.900 -0.029 0.000 1.120 110 Y CA 0.819 58.918 58.100 -0.002 0.000 1.129 110 Y CB 0.077 38.527 38.460 -0.016 0.000 1.040 110 Y HN -0.206 nan 8.280 nan 0.000 0.519 111 V N -0.885 118.920 119.914 -0.182 0.000 2.283 111 V HA -0.192 3.930 4.120 0.004 0.000 0.239 111 V C 2.147 178.156 176.094 -0.141 0.000 1.035 111 V CA 1.488 63.646 62.300 -0.237 0.000 1.018 111 V CB -0.812 31.005 31.823 -0.010 0.000 0.658 111 V HN 0.291 nan 8.190 nan 0.000 0.459 112 V N 0.521 120.411 119.914 -0.040 0.000 2.237 112 V HA -0.046 4.076 4.120 0.004 0.000 0.245 112 V C 1.409 177.465 176.094 -0.063 0.000 1.046 112 V CA 1.427 63.702 62.300 -0.040 0.000 1.007 112 V CB -0.971 30.862 31.823 0.016 0.000 0.638 112 V HN 0.486 nan 8.190 nan 0.000 0.445 113 A N -0.493 122.307 122.820 -0.033 0.000 2.328 113 A HA 0.580 4.902 4.320 0.004 0.000 0.284 113 A C 1.103 178.669 177.584 -0.031 0.000 1.160 113 A CA 0.583 52.600 52.037 -0.033 0.000 0.818 113 A CB 0.205 19.212 19.000 0.012 0.000 1.087 113 A HN 1.127 nan 8.150 nan 0.000 0.504 114 G N 1.012 109.792 108.800 -0.034 0.000 4.257 114 G HA2 -0.282 3.680 3.960 0.004 0.000 0.270 114 G HA3 -0.282 3.680 3.960 0.004 0.000 0.270 114 G C 1.146 176.077 174.900 0.053 0.000 1.717 114 G CA 0.236 45.408 45.100 0.120 0.000 1.170 114 G HN 0.889 nan 8.290 nan 0.000 0.642 115 L N 0.543 121.696 121.223 -0.117 0.000 2.010 115 L HA -0.156 4.186 4.340 0.004 0.000 0.219 115 L C 2.922 179.705 176.870 -0.144 0.000 1.077 115 L CA 2.306 57.031 54.840 -0.191 0.000 0.773 115 L CB -0.488 41.314 42.059 -0.428 0.000 0.892 115 L HN 0.337 nan 8.230 nan 0.000 0.436 116 K N 0.228 120.531 120.400 -0.161 0.000 2.365 116 K HA -0.157 4.165 4.320 0.004 0.000 0.199 116 K C 1.794 178.296 176.600 -0.163 0.000 1.045 116 K CA 1.304 57.504 56.287 -0.145 0.000 0.962 116 K CB 0.098 32.520 32.500 -0.130 0.000 0.759 116 K HN 0.576 nan 8.250 nan 0.000 0.469 117 E N -1.753 118.303 120.200 -0.239 0.000 2.389 117 E HA 0.013 4.365 4.350 0.004 0.000 0.199 117 E C 1.146 177.512 176.600 -0.390 0.000 0.978 117 E CA 0.441 56.622 56.400 -0.364 0.000 0.912 117 E CB -0.140 29.248 29.700 -0.520 0.000 0.907 117 E HN 0.018 nan 8.360 nan 0.000 0.494 118 F N 0.636 120.537 119.950 -0.081 0.000 2.714 118 F HA 0.298 4.827 4.527 0.003 0.000 0.294 118 F C 1.661 177.415 175.800 -0.078 0.000 1.120 118 F CA -0.039 57.918 58.000 -0.072 0.000 1.398 118 F CB -0.113 38.846 39.000 -0.069 0.000 1.120 118 F HN 0.081 nan 8.300 nan 0.000 0.589 119 N N -0.114 118.617 118.700 0.052 0.000 2.512 119 N HA -0.109 4.634 4.740 0.004 0.000 0.183 119 N C 1.560 177.055 175.510 -0.026 0.000 1.073 119 N CA 0.927 53.968 53.050 -0.015 0.000 0.911 119 N CB -0.074 38.366 38.487 -0.079 0.000 0.964 119 N HN -0.047 nan 8.380 nan 0.000 0.447 120 S N -0.699 114.989 115.700 -0.020 0.000 2.423 120 S HA -0.001 4.471 4.470 0.004 0.000 0.231 120 S C 1.735 176.333 174.600 -0.002 0.000 1.014 120 S CA 0.941 59.125 58.200 -0.026 0.000 0.965 120 S CB -0.120 63.059 63.200 -0.036 0.000 0.785 120 S HN 0.555 nan 8.310 nan 0.000 0.495 121 A N 0.295 123.132 122.820 0.028 0.000 2.147 121 A HA 0.399 4.721 4.320 0.004 0.000 0.211 121 A C 1.761 179.357 177.584 0.020 0.000 1.160 121 A CA 0.242 52.301 52.037 0.036 0.000 0.781 121 A CB -0.134 18.911 19.000 0.076 0.000 0.842 121 A HN 0.438 nan 8.150 nan 0.000 0.475 122 L N -2.070 119.158 121.223 0.009 0.000 2.470 122 L HA 0.281 4.623 4.340 0.004 0.000 0.219 122 L C 1.813 178.666 176.870 -0.027 0.000 1.071 122 L CA 0.671 55.508 54.840 -0.005 0.000 0.850 122 L CB -0.050 42.006 42.059 -0.004 0.000 1.040 122 L HN 0.463 nan 8.230 nan 0.000 0.475 123 G N 1.032 109.805 108.800 -0.045 0.000 2.168 123 G HA2 -0.292 3.670 3.960 0.004 0.000 0.263 123 G HA3 -0.292 3.670 3.960 0.004 0.000 0.263 123 G C 0.142 174.959 174.900 -0.139 0.000 0.977 123 G CA 0.045 45.102 45.100 -0.071 0.000 0.659 123 G HN 0.133 nan 8.290 nan 0.000 0.533 124 L N 0.852 121.979 121.223 -0.161 0.000 2.467 124 L HA 0.524 4.866 4.340 0.004 0.000 0.270 124 L C 1.208 177.752 176.870 -0.543 0.000 1.205 124 L CA 0.721 55.367 54.840 -0.324 0.000 0.828 124 L CB 1.357 43.364 42.059 -0.088 0.000 1.101 124 L HN 0.185 nan 8.230 nan 0.000 0.479 125 S N 2.153 117.134 115.700 -1.199 0.000 2.475 125 S HA 0.365 4.837 4.470 0.004 0.000 0.281 125 S C -1.685 172.515 174.600 -0.667 0.000 1.198 125 S CA -1.357 56.245 58.200 -0.996 0.000 1.063 125 S CB 0.953 63.394 63.200 -1.265 0.000 0.972 125 S HN 0.390 nan 8.310 nan 0.000 0.486 126 P HA -0.063 nan 4.420 nan 0.000 0.219 126 P C 1.348 178.628 177.300 -0.034 0.000 1.146 126 P CA 0.883 63.934 63.100 -0.082 0.000 0.808 126 P CB 0.120 31.768 31.700 -0.087 0.000 0.779 127 S N -1.398 114.209 115.700 -0.156 0.000 2.365 127 S HA -0.188 4.284 4.470 0.004 0.000 0.225 127 S C 1.510 176.186 174.600 0.126 0.000 1.039 127 S CA 1.207 59.398 58.200 -0.016 0.000 1.033 127 S CB -1.022 62.164 63.200 -0.023 0.000 0.887 127 S HN 0.264 nan 8.310 nan 0.000 0.447 128 W N 0.646 121.869 121.300 -0.128 0.000 2.363 128 W HA -0.017 4.644 4.660 0.002 0.000 0.296 128 W C 1.944 178.337 176.519 -0.210 0.000 1.212 128 W CA 0.159 57.377 57.345 -0.212 0.000 1.260 128 W CB -1.612 27.576 29.460 -0.453 0.000 1.131 128 W HN 0.419 nan 8.180 nan 0.000 0.530 129 Y N -0.313 120.086 120.300 0.164 0.000 2.286 129 Y HA -0.027 4.524 4.550 0.002 0.000 0.293 129 Y C 2.483 178.361 175.900 -0.037 0.000 1.124 129 Y CA 0.936 59.066 58.100 0.050 0.000 1.178 129 Y CB -1.033 37.430 38.460 0.005 0.000 1.010 129 Y HN -0.201 nan 8.280 nan 0.000 0.536 130 I N -0.428 120.219 120.570 0.128 0.000 2.286 130 I HA -0.300 3.872 4.170 0.004 0.000 0.248 130 I C 2.457 178.641 176.117 0.111 0.000 1.115 130 I CA 1.222 62.567 61.300 0.075 0.000 1.392 130 I CB -0.394 37.652 38.000 0.077 0.000 1.065 130 I HN 0.196 nan 8.210 nan 0.000 0.418 131 A N 0.341 123.263 122.820 0.170 0.000 2.014 131 A HA 0.026 4.348 4.320 0.004 0.000 0.218 131 A C 2.432 180.136 177.584 0.200 0.000 1.163 131 A CA 1.452 53.609 52.037 0.199 0.000 0.652 131 A CB -0.485 18.671 19.000 0.260 0.000 0.808 131 A HN 0.412 nan 8.150 nan 0.000 0.449 132 A N -1.065 121.842 122.820 0.145 0.000 1.975 132 A HA 0.226 4.549 4.320 0.004 0.000 0.215 132 A C 1.879 179.560 177.584 0.162 0.000 1.170 132 A CA 1.027 53.153 52.037 0.150 0.000 0.656 132 A CB -0.306 18.752 19.000 0.097 0.000 0.821 132 A HN 0.356 nan 8.150 nan 0.000 0.449 133 L N 0.220 121.500 121.223 0.095 0.000 2.156 133 L HA -0.030 4.312 4.340 0.004 0.000 0.208 133 L C 2.127 179.028 176.870 0.052 0.000 1.095 133 L CA 1.747 56.619 54.840 0.054 0.000 0.770 133 L CB -0.865 41.174 42.059 -0.033 0.000 0.914 133 L HN 0.479 nan 8.230 nan 0.000 0.439 134 E N -1.858 118.384 120.200 0.071 0.000 2.208 134 E HA -0.214 4.138 4.350 0.004 0.000 0.193 134 E C 2.023 178.631 176.600 0.013 0.000 0.988 134 E CA 0.754 57.176 56.400 0.037 0.000 0.828 134 E CB -0.100 29.641 29.700 0.068 0.000 0.763 134 E HN 0.413 nan 8.360 nan 0.000 0.478 135 F N 0.898 120.787 119.950 -0.100 0.000 2.206 135 F HA -0.153 4.382 4.527 0.013 0.000 0.298 135 F C 2.195 177.844 175.800 -0.251 0.000 1.090 135 F CA 0.900 58.782 58.000 -0.198 0.000 1.323 135 F CB 0.214 39.112 39.000 -0.170 0.000 1.028 135 F HN -0.086 nan 8.300 nan 0.000 0.492 136 V N -1.229 118.578 119.914 -0.177 0.000 2.970 136 V HA -0.095 4.027 4.120 0.004 0.000 0.260 136 V C 2.324 178.089 176.094 -0.549 0.000 1.100 136 V CA 1.465 63.527 62.300 -0.396 0.000 1.122 136 V CB -0.718 31.024 31.823 -0.136 0.000 0.721 136 V HN 0.340 nan 8.190 nan 0.000 0.483 137 R N 0.516 120.777 120.500 -0.398 0.000 2.066 137 R HA -0.081 4.261 4.340 0.004 0.000 0.224 137 R C 1.909 177.774 176.300 -0.725 0.000 1.122 137 R CA 1.794 57.619 56.100 -0.459 0.000 0.974 137 R CB -0.417 29.774 30.300 -0.181 0.000 0.871 137 R HN 0.530 nan 8.270 nan 0.000 0.435 138 D N 0.744 120.826 120.400 -0.529 0.000 2.264 138 D HA -0.112 4.530 4.640 0.004 0.000 0.208 138 D C 0.075 176.034 176.300 -0.569 0.000 0.966 138 D CA 1.076 54.792 54.000 -0.473 0.000 0.864 138 D CB -0.101 40.500 40.800 -0.332 0.000 0.933 138 D HN 0.494 nan 8.370 nan 0.000 0.499 139 N N -0.833 117.413 118.700 -0.757 0.000 2.628 139 N HA 0.039 4.781 4.740 0.004 0.000 0.299 139 N C 0.245 175.365 175.510 -0.649 0.000 1.834 139 N CA -0.330 52.331 53.050 -0.648 0.000 0.871 139 N CB -0.330 37.782 38.487 -0.624 0.000 1.377 139 N HN 0.023 nan 8.380 nan 0.000 0.493 140 H N -1.458 117.218 119.070 -0.657 0.000 2.551 140 H HA 0.366 4.938 4.556 0.026 0.000 0.266 140 H C 1.611 176.729 175.328 -0.351 0.000 0.964 140 H CA 0.231 55.738 56.048 -0.902 0.000 1.180 140 H CB -0.435 28.627 29.762 -1.167 0.000 1.408 140 H HN 0.337 nan 8.280 nan 0.000 0.563 141 G N 0.370 109.235 108.800 0.109 0.000 2.168 141 G HA2 -0.302 3.661 3.960 0.004 0.000 0.263 141 G HA3 -0.302 3.661 3.960 0.004 0.000 0.263 141 G C 0.057 174.995 174.900 0.063 0.000 0.977 141 G CA 0.423 45.569 45.100 0.076 0.000 0.659 141 G HN 0.451 nan 8.290 nan 0.000 0.533 142 L N 0.047 121.272 121.223 0.003 0.000 2.418 142 L HA 0.749 5.091 4.340 0.004 0.000 0.265 142 L C 0.785 177.619 176.870 -0.060 0.000 1.143 142 L CA 0.034 54.779 54.840 -0.158 0.000 0.809 142 L CB 1.617 43.382 42.059 -0.490 0.000 1.124 142 L HN 0.211 nan 8.230 nan 0.000 0.456 143 T N 0.102 114.632 114.554 -0.041 0.000 2.841 143 T HA 0.688 5.040 4.350 0.004 0.000 0.296 143 T C -0.050 174.644 174.700 -0.008 0.000 1.166 143 T CA 0.442 62.537 62.100 -0.008 0.000 1.007 143 T CB 1.522 70.391 68.868 0.002 0.000 1.253 143 T HN 1.073 nan 8.240 nan 0.000 0.511 144 G N 2.546 111.347 108.800 0.001 0.000 2.562 144 G HA2 -0.245 3.717 3.960 0.004 0.000 0.250 144 G HA3 -0.245 3.717 3.960 0.004 0.000 0.250 144 G C 0.368 175.271 174.900 0.005 0.000 1.269 144 G CA 0.903 46.005 45.100 0.003 0.000 0.919 144 G HN 1.029 nan 8.290 nan 0.000 0.574 145 D N -0.245 120.160 120.400 0.008 0.000 2.350 145 D HA 0.038 4.680 4.640 0.004 0.000 0.216 145 D C 2.310 178.622 176.300 0.020 0.000 0.968 145 D CA 1.578 55.585 54.000 0.012 0.000 0.894 145 D CB -0.256 40.552 40.800 0.013 0.000 0.909 145 D HN 0.472 nan 8.370 nan 0.000 0.520 146 V N 0.749 120.674 119.914 0.018 0.000 2.453 146 V HA -0.071 4.051 4.120 0.004 0.000 0.247 146 V C 2.625 178.727 176.094 0.013 0.000 1.048 146 V CA 1.569 63.887 62.300 0.030 0.000 1.049 146 V CB -0.519 31.319 31.823 0.026 0.000 0.672 146 V HN 0.386 nan 8.190 nan 0.000 0.457 147 A N 0.137 122.940 122.820 -0.028 0.000 2.014 147 A HA 0.048 4.370 4.320 0.004 0.000 0.218 147 A C 2.334 179.931 177.584 0.022 0.000 1.163 147 A CA 1.499 53.502 52.037 -0.056 0.000 0.652 147 A CB -0.879 18.103 19.000 -0.029 0.000 0.808 147 A HN 0.501 nan 8.150 nan 0.000 0.449 148 G N -0.217 108.592 108.800 0.015 0.000 2.433 148 G HA2 -0.186 3.776 3.960 0.004 0.000 0.216 148 G HA3 -0.186 3.776 3.960 0.004 0.000 0.216 148 G C 1.394 176.284 174.900 -0.017 0.000 1.186 148 G CA 0.941 46.043 45.100 0.002 0.000 0.779 148 G HN 0.442 nan 8.290 nan 0.000 0.543 149 E N 0.955 121.164 120.200 0.014 0.000 2.077 149 E HA -0.068 4.284 4.350 0.004 0.000 0.193 149 E C 2.935 179.592 176.600 0.095 0.000 0.989 149 E CA 1.058 57.478 56.400 0.034 0.000 0.800 149 E CB -0.594 29.186 29.700 0.133 0.000 0.746 149 E HN 0.352 nan 8.360 nan 0.000 0.452 150 A N 2.052 124.971 122.820 0.166 0.000 1.877 150 A HA -0.191 4.131 4.320 0.004 0.000 0.216 150 A C 1.931 179.651 177.584 0.227 0.000 1.186 150 A CA 1.588 53.799 52.037 0.289 0.000 0.620 150 A CB -0.470 18.737 19.000 0.346 0.000 0.822 150 A HN 0.150 nan 8.150 nan 0.000 0.443 151 N N -0.284 118.499 118.700 0.139 0.000 2.244 151 N HA -0.083 4.659 4.740 0.004 0.000 0.183 151 N C 1.675 177.189 175.510 0.008 0.000 1.016 151 N CA 1.686 54.795 53.050 0.098 0.000 0.866 151 N CB -0.850 37.684 38.487 0.079 0.000 0.980 151 N HN 0.480 nan 8.380 nan 0.000 0.430 152 T N 0.596 115.075 114.554 -0.126 0.000 2.652 152 T HA -0.120 4.233 4.350 0.004 0.000 0.267 152 T C 1.473 175.999 174.700 -0.290 0.000 1.039 152 T CA 1.229 63.146 62.100 -0.305 0.000 1.153 152 T CB -0.331 68.169 68.868 -0.614 0.000 0.863 152 T HN 0.249 nan 8.240 nan 0.000 0.428 153 Y N 0.519 120.881 120.300 0.103 0.000 2.395 153 Y HA 0.245 4.795 4.550 -0.001 0.000 0.293 153 Y C 2.132 178.141 175.900 0.181 0.000 1.123 153 Y CA -0.424 57.750 58.100 0.123 0.000 1.227 153 Y CB -0.599 37.884 38.460 0.037 0.000 1.012 153 Y HN 0.215 nan 8.280 nan 0.000 0.552 154 I N -0.029 120.696 120.570 0.257 0.000 2.353 154 I HA -0.284 3.889 4.170 0.004 0.000 0.248 154 I C 1.412 177.624 176.117 0.159 0.000 1.119 154 I CA 1.417 62.850 61.300 0.222 0.000 1.417 154 I CB -0.354 37.769 38.000 0.205 0.000 1.078 154 I HN 0.285 nan 8.210 nan 0.000 0.421 155 N N -0.518 118.260 118.700 0.130 0.000 2.409 155 N HA -0.171 4.571 4.740 0.004 0.000 0.179 155 N C 1.741 177.327 175.510 0.127 0.000 1.032 155 N CA 0.437 53.542 53.050 0.091 0.000 0.898 155 N CB 0.050 38.569 38.487 0.053 0.000 0.971 155 N HN 0.282 nan 8.380 nan 0.000 0.441 156 Y N 1.471 121.818 120.300 0.077 0.000 2.286 156 Y HA 0.042 4.594 4.550 0.003 0.000 0.293 156 Y C 2.287 178.258 175.900 0.118 0.000 1.124 156 Y CA 0.947 59.110 58.100 0.104 0.000 1.178 156 Y CB -0.171 38.393 38.460 0.174 0.000 1.010 156 Y HN 0.004 nan 8.280 nan 0.000 0.536 157 A N 0.307 123.283 122.820 0.261 0.000 1.873 157 A HA -0.162 4.160 4.320 0.004 0.000 0.215 157 A C 2.236 179.850 177.584 0.049 0.000 1.186 157 A CA 1.891 54.052 52.037 0.207 0.000 0.616 157 A CB -1.089 18.083 19.000 0.287 0.000 0.823 157 A HN 0.519 nan 8.150 nan 0.000 0.442 158 I N 0.190 120.773 120.570 0.021 0.000 2.208 158 I HA -0.301 3.871 4.170 0.004 0.000 0.245 158 I C 2.585 178.677 176.117 -0.042 0.000 1.097 158 I CA 1.580 62.871 61.300 -0.014 0.000 1.363 158 I CB -0.417 37.586 38.000 0.006 0.000 1.051 158 I HN 0.521 nan 8.210 nan 0.000 0.413 159 N N 1.387 120.042 118.700 -0.076 0.000 2.058 159 N HA -0.197 4.545 4.740 0.004 0.000 0.191 159 N C 1.947 177.354 175.510 -0.172 0.000 1.037 159 N CA 1.901 54.871 53.050 -0.133 0.000 0.848 159 N CB -0.003 38.363 38.487 -0.201 0.000 1.021 159 N HN 0.334 nan 8.380 nan 0.000 0.422 160 A N 1.470 124.145 122.820 -0.243 0.000 1.972 160 A HA -0.038 4.284 4.320 0.004 0.000 0.219 160 A C 2.350 179.870 177.584 -0.107 0.000 1.169 160 A CA 0.721 52.634 52.037 -0.206 0.000 0.635 160 A CB -0.611 18.262 19.000 -0.212 0.000 0.810 160 A HN 0.391 nan 8.150 nan 0.000 0.446 161 L N 0.235 121.416 121.223 -0.069 0.000 2.551 161 L HA -0.026 4.316 4.340 0.004 0.000 0.228 161 L C 0.877 177.712 176.870 -0.058 0.000 1.153 161 L CA -0.148 54.662 54.840 -0.051 0.000 0.851 161 L CB -0.291 41.753 42.059 -0.024 0.000 0.959 161 L HN 0.265 nan 8.230 nan 0.000 0.451 162 S N 0.000 115.663 115.700 -0.062 0.000 2.498 162 S HA 0.000 4.472 4.470 0.004 0.000 0.327 162 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 162 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517