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 1f9n_1_C DATA FIRST_RESID 2 DATA SEQUENCE NKGQRHIKIR EIITSNEIET QDELVDMLKQ DGYKVTQATV SRDIKELHLV DATA SEQUENCE KVPTNNGSYK YSLPADQRFN PLSKLKRALM DAFVKIDSAS HMIVLKTMPG DATA SEQUENCE NAQAIGALMD NLDWDEMMGT ICGDDTILII CRTPEDTEGV KNRLLELL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.517 175.510 0.011 0.000 1.280 2 N CA 0.000 53.063 53.050 0.023 0.000 0.885 2 N CB 0.000 38.503 38.487 0.026 0.000 1.341 3 K N 1.523 121.883 120.400 -0.068 0.000 2.044 3 K HA -0.105 4.216 4.320 0.003 0.000 0.210 3 K C 1.815 178.204 176.600 -0.352 0.000 1.049 3 K CA 2.173 58.332 56.287 -0.212 0.000 0.927 3 K CB -0.383 31.975 32.500 -0.238 0.000 0.713 3 K HN 0.194 nan 8.250 nan 0.000 0.443 4 G N 0.633 109.310 108.800 -0.204 0.000 2.453 4 G HA2 -0.289 3.672 3.960 0.003 0.000 0.215 4 G HA3 -0.289 3.672 3.960 0.003 0.000 0.215 4 G C 1.308 176.189 174.900 -0.032 0.000 1.201 4 G CA 0.826 45.846 45.100 -0.133 0.000 0.784 4 G HN 0.447 nan 8.290 nan 0.000 0.545 5 Q N -0.369 119.446 119.800 0.025 0.000 2.181 5 Q HA -0.120 4.222 4.340 0.003 0.000 0.205 5 Q C 2.574 178.626 176.000 0.087 0.000 0.980 5 Q CA 1.219 57.078 55.803 0.093 0.000 0.862 5 Q CB -0.130 28.700 28.738 0.154 0.000 0.905 5 Q HN 0.476 nan 8.270 nan 0.000 0.429 6 R N -0.131 120.406 120.500 0.062 0.000 2.090 6 R HA -0.111 4.231 4.340 0.003 0.000 0.228 6 R C 1.797 178.082 176.300 -0.024 0.000 1.110 6 R CA 1.211 57.252 56.100 -0.099 0.000 0.973 6 R CB -0.009 30.291 30.300 -0.000 0.000 0.869 6 R HN 0.444 nan 8.270 nan 0.000 0.440 7 H N -0.441 118.591 119.070 -0.064 0.000 2.389 7 H HA -0.060 4.498 4.556 0.003 0.000 0.299 7 H C 2.076 177.369 175.328 -0.059 0.000 1.081 7 H CA 1.337 57.350 56.048 -0.058 0.000 1.345 7 H CB 0.112 29.856 29.762 -0.031 0.000 1.393 7 H HN 0.218 nan 8.280 nan 0.000 0.520 8 I N 0.697 121.318 120.570 0.085 0.000 2.226 8 I HA -0.238 3.934 4.170 0.003 0.000 0.245 8 I C 2.440 178.548 176.117 -0.014 0.000 1.100 8 I CA 0.900 62.220 61.300 0.033 0.000 1.374 8 I CB -0.122 37.900 38.000 0.036 0.000 1.057 8 I HN 0.129 nan 8.210 nan 0.000 0.413 9 K N 1.108 121.468 120.400 -0.066 0.000 2.026 9 K HA -0.063 4.259 4.320 0.003 0.000 0.208 9 K C 2.030 178.563 176.600 -0.111 0.000 1.048 9 K CA 1.444 57.656 56.287 -0.125 0.000 0.929 9 K CB -0.399 31.905 32.500 -0.326 0.000 0.713 9 K HN 0.326 nan 8.250 nan 0.000 0.439 10 I N 0.473 120.978 120.570 -0.109 0.000 2.335 10 I HA -0.308 3.864 4.170 0.003 0.000 0.251 10 I C 2.415 178.496 176.117 -0.060 0.000 1.129 10 I CA 1.097 62.349 61.300 -0.081 0.000 1.402 10 I CB -0.165 37.793 38.000 -0.070 0.000 1.069 10 I HN 0.164 nan 8.210 nan 0.000 0.424 11 R N 0.665 121.136 120.500 -0.048 0.000 2.062 11 R HA -0.155 4.187 4.340 0.003 0.000 0.231 11 R C 2.235 178.512 176.300 -0.039 0.000 1.136 11 R CA 1.501 57.578 56.100 -0.039 0.000 0.948 11 R CB -0.215 30.072 30.300 -0.023 0.000 0.845 11 R HN 0.383 nan 8.270 nan 0.000 0.430 12 E N 0.486 120.665 120.200 -0.035 0.000 2.038 12 E HA -0.226 4.126 4.350 0.003 0.000 0.195 12 E C 2.034 178.613 176.600 -0.036 0.000 1.000 12 E CA 1.518 57.900 56.400 -0.030 0.000 0.803 12 E CB -0.200 29.486 29.700 -0.022 0.000 0.750 12 E HN 0.316 nan 8.360 nan 0.000 0.448 13 I N 1.070 121.615 120.570 -0.041 0.000 2.194 13 I HA -0.277 3.895 4.170 0.003 0.000 0.246 13 I C 2.202 178.293 176.117 -0.042 0.000 1.093 13 I CA 0.786 62.064 61.300 -0.037 0.000 1.355 13 I CB -0.281 37.695 38.000 -0.040 0.000 1.046 13 I HN 0.178 nan 8.210 nan 0.000 0.413 14 I N 0.315 120.854 120.570 -0.052 0.000 2.546 14 I HA -0.149 4.022 4.170 0.003 0.000 0.255 14 I C 2.221 178.277 176.117 -0.101 0.000 1.163 14 I CA 1.547 62.800 61.300 -0.078 0.000 1.457 14 I CB -1.335 36.621 38.000 -0.072 0.000 1.092 14 I HN 0.226 nan 8.210 nan 0.000 0.434 15 T N -0.489 114.022 114.554 -0.073 0.000 3.065 15 T HA 0.076 4.427 4.350 0.003 0.000 0.252 15 T C 1.907 176.572 174.700 -0.058 0.000 1.099 15 T CA 0.570 62.629 62.100 -0.069 0.000 1.063 15 T CB 0.359 69.198 68.868 -0.050 0.000 0.948 15 T HN 0.182 nan 8.240 nan 0.000 0.506 16 S N 0.761 116.431 115.700 -0.050 0.000 2.564 16 S HA 0.240 4.712 4.470 0.003 0.000 0.231 16 S C 0.638 175.216 174.600 -0.037 0.000 1.067 16 S CA -0.269 57.909 58.200 -0.037 0.000 0.908 16 S CB 0.412 63.597 63.200 -0.025 0.000 0.809 16 S HN 0.368 nan 8.310 nan 0.000 0.491 17 N N 1.456 120.131 118.700 -0.040 0.000 2.362 17 N HA 0.235 4.977 4.740 0.003 0.000 0.299 17 N C -1.032 174.450 175.510 -0.046 0.000 1.170 17 N CA -0.284 52.749 53.050 -0.029 0.000 0.825 17 N CB 1.709 40.190 38.487 -0.010 0.000 1.299 17 N HN 0.169 nan 8.380 nan 0.000 0.502 18 E N 1.807 121.995 120.200 -0.020 0.000 2.136 18 E HA 0.189 4.540 4.350 0.003 0.000 0.246 18 E C -0.353 176.325 176.600 0.130 0.000 1.017 18 E CA -0.456 55.941 56.400 -0.006 0.000 0.883 18 E CB -0.177 29.527 29.700 0.007 0.000 1.199 18 E HN 0.380 nan 8.360 nan 0.000 0.447 19 I N 4.185 124.878 120.570 0.205 0.000 2.882 19 I HA -0.041 4.131 4.170 0.003 0.000 0.276 19 I C 1.314 177.629 176.117 0.329 0.000 1.096 19 I CA 0.392 61.844 61.300 0.253 0.000 1.872 19 I CB -0.613 37.493 38.000 0.177 0.000 1.383 19 I HN 0.541 nan 8.210 nan 0.000 0.758 20 E N 0.970 121.323 120.200 0.255 0.000 2.245 20 E HA -0.277 4.075 4.350 0.003 0.000 0.217 20 E C 0.902 177.330 176.600 -0.286 0.000 1.069 20 E CA 1.961 58.303 56.400 -0.096 0.000 0.877 20 E CB -0.233 29.465 29.700 -0.002 0.000 0.757 20 E HN 0.688 nan 8.360 nan 0.000 0.464 21 T N -2.908 111.575 114.554 -0.119 0.000 2.829 21 T HA 0.189 4.541 4.350 0.003 0.000 0.280 21 T C 0.549 175.206 174.700 -0.071 0.000 0.999 21 T CA -0.797 61.232 62.100 -0.118 0.000 0.983 21 T CB 2.242 71.068 68.868 -0.070 0.000 0.968 21 T HN 0.039 nan 8.240 nan 0.000 0.446 22 Q N 0.991 120.744 119.800 -0.079 0.000 2.217 22 Q HA -0.272 4.070 4.340 0.003 0.000 0.209 22 Q C 1.338 177.326 176.000 -0.021 0.000 0.988 22 Q CA 2.302 58.081 55.803 -0.041 0.000 0.878 22 Q CB -0.193 28.519 28.738 -0.044 0.000 0.909 22 Q HN 0.870 nan 8.270 nan 0.000 0.424 23 D N 0.060 120.446 120.400 -0.024 0.000 2.144 23 D HA -0.155 4.487 4.640 0.003 0.000 0.200 23 D C 1.344 177.642 176.300 -0.003 0.000 0.978 23 D CA 1.364 55.357 54.000 -0.012 0.000 0.833 23 D CB 0.036 40.827 40.800 -0.015 0.000 0.961 23 D HN 0.404 nan 8.370 nan 0.000 0.470 24 E N -0.034 120.166 120.200 -0.001 0.000 2.110 24 E HA -0.153 4.199 4.350 0.003 0.000 0.193 24 E C 2.274 178.883 176.600 0.015 0.000 0.988 24 E CA 0.297 56.703 56.400 0.011 0.000 0.804 24 E CB -0.137 29.574 29.700 0.020 0.000 0.745 24 E HN 0.322 nan 8.360 nan 0.000 0.458 25 L N 0.824 122.057 121.223 0.016 0.000 2.079 25 L HA -0.207 4.134 4.340 0.003 0.000 0.210 25 L C 2.227 179.100 176.870 0.005 0.000 1.081 25 L CA 0.917 55.764 54.840 0.012 0.000 0.752 25 L CB -0.045 42.020 42.059 0.011 0.000 0.896 25 L HN 0.068 nan 8.230 nan 0.000 0.433 26 V N -0.575 119.343 119.914 0.008 0.000 2.515 26 V HA -0.289 3.833 4.120 0.003 0.000 0.250 26 V C 2.241 178.347 176.094 0.020 0.000 1.058 26 V CA 2.000 64.308 62.300 0.013 0.000 1.064 26 V CB -0.591 31.239 31.823 0.012 0.000 0.675 26 V HN 0.556 nan 8.190 nan 0.000 0.461 27 D N -0.328 120.082 120.400 0.017 0.000 2.103 27 D HA -0.132 4.509 4.640 0.003 0.000 0.199 27 D C 2.230 178.544 176.300 0.024 0.000 0.978 27 D CA 1.151 55.163 54.000 0.020 0.000 0.829 27 D CB 0.072 40.881 40.800 0.016 0.000 0.981 27 D HN 0.198 nan 8.370 nan 0.000 0.464 28 M N 0.554 120.164 119.600 0.018 0.000 2.065 28 M HA -0.139 4.343 4.480 0.003 0.000 0.259 28 M C 2.639 178.952 176.300 0.021 0.000 1.069 28 M CA 0.890 56.200 55.300 0.016 0.000 1.110 28 M CB -1.212 31.391 32.600 0.005 0.000 1.328 28 M HN 0.104 nan 8.290 nan 0.000 0.405 29 L N 0.345 121.573 121.223 0.008 0.000 1.989 29 L HA -0.250 4.092 4.340 0.003 0.000 0.211 29 L C 3.076 180.013 176.870 0.112 0.000 1.071 29 L CA 2.168 57.015 54.840 0.011 0.000 0.749 29 L CB -1.219 40.826 42.059 -0.024 0.000 0.890 29 L HN 0.367 nan 8.230 nan 0.000 0.431 30 K N -0.065 120.386 120.400 0.084 0.000 2.113 30 K HA -0.295 4.027 4.320 0.003 0.000 0.208 30 K C 1.893 178.542 176.600 0.081 0.000 1.047 30 K CA 2.099 58.437 56.287 0.085 0.000 0.928 30 K CB -1.039 31.492 32.500 0.052 0.000 0.716 30 K HN 0.440 nan 8.250 nan 0.000 0.446 31 Q N 0.501 120.342 119.800 0.068 0.000 2.061 31 Q HA -0.098 4.244 4.340 0.003 0.000 0.204 31 Q C 0.293 176.341 176.000 0.080 0.000 0.984 31 Q CA 1.608 57.446 55.803 0.058 0.000 0.846 31 Q CB 0.007 28.772 28.738 0.044 0.000 0.902 31 Q HN 0.724 nan 8.270 nan 0.000 0.421 32 D N -1.551 118.928 120.400 0.132 0.000 2.433 32 D HA 0.150 4.792 4.640 0.003 0.000 0.255 32 D C 0.093 176.510 176.300 0.195 0.000 1.226 32 D CA 0.323 54.438 54.000 0.192 0.000 1.015 32 D CB 0.258 41.239 40.800 0.303 0.000 1.091 32 D HN 0.261 nan 8.370 nan 0.000 0.527 33 G N 0.058 108.899 108.800 0.068 0.000 3.180 33 G HA2 0.107 4.069 3.960 0.003 0.000 0.246 33 G HA3 0.107 4.069 3.960 0.003 0.000 0.246 33 G C -0.822 173.792 174.900 -0.477 0.000 0.939 33 G CA 0.381 45.364 45.100 -0.195 0.000 1.920 33 G HN 0.214 nan 8.290 nan 0.000 0.612 34 Y N 0.002 120.305 120.300 0.004 0.000 2.331 34 Y HA 0.318 4.870 4.550 0.003 0.000 0.326 34 Y C 0.230 176.133 175.900 0.005 0.000 1.020 34 Y CA -1.637 56.466 58.100 0.005 0.000 1.136 34 Y CB 1.863 40.329 38.460 0.009 0.000 1.157 34 Y HN 0.109 nan 8.280 nan 0.000 0.444 35 K N 2.736 123.200 120.400 0.107 0.000 2.805 35 K HA 0.350 4.672 4.320 0.003 0.000 0.227 35 K C -0.224 176.418 176.600 0.069 0.000 1.207 35 K CA -0.268 56.061 56.287 0.069 0.000 1.153 35 K CB 0.750 33.267 32.500 0.029 0.000 1.688 35 K HN 0.490 nan 8.250 nan 0.000 0.467 36 V N 1.637 121.605 119.914 0.091 0.000 3.133 36 V HA 0.249 4.371 4.120 0.003 0.000 0.305 36 V C 0.197 176.317 176.094 0.044 0.000 1.084 36 V CA 0.012 62.353 62.300 0.069 0.000 1.089 36 V CB 1.335 33.202 31.823 0.074 0.000 1.073 36 V HN 0.840 nan 8.190 nan 0.000 0.477 37 T N 1.991 116.566 114.554 0.034 0.000 2.936 37 T HA 0.386 4.738 4.350 0.003 0.000 0.282 37 T C 0.622 175.334 174.700 0.019 0.000 1.003 37 T CA -0.401 61.712 62.100 0.023 0.000 1.005 37 T CB 1.445 70.324 68.868 0.019 0.000 1.097 37 T HN 0.680 nan 8.240 nan 0.000 0.532 38 Q N 0.033 119.841 119.800 0.013 0.000 2.167 38 Q HA 0.015 4.357 4.340 0.003 0.000 0.202 38 Q C 2.506 178.510 176.000 0.007 0.000 0.970 38 Q CA 1.170 56.978 55.803 0.008 0.000 0.855 38 Q CB -0.402 28.339 28.738 0.004 0.000 0.911 38 Q HN 0.877 nan 8.270 nan 0.000 0.438 39 A N 0.384 123.209 122.820 0.008 0.000 2.015 39 A HA -0.120 4.201 4.320 0.003 0.000 0.219 39 A C 2.085 179.676 177.584 0.011 0.000 1.163 39 A CA 1.514 53.555 52.037 0.008 0.000 0.646 39 A CB -0.392 18.612 19.000 0.008 0.000 0.806 39 A HN 0.250 nan 8.150 nan 0.000 0.448 40 T N -0.687 113.878 114.554 0.017 0.000 2.894 40 T HA -0.034 4.317 4.350 0.003 0.000 0.258 40 T C 1.915 176.631 174.700 0.027 0.000 1.043 40 T CA 1.264 63.380 62.100 0.026 0.000 1.141 40 T CB -0.299 68.589 68.868 0.034 0.000 0.873 40 T HN 0.145 nan 8.240 nan 0.000 0.449 41 V N 2.816 122.741 119.914 0.019 0.000 2.255 41 V HA -0.202 3.919 4.120 0.003 0.000 0.247 41 V C 2.842 178.933 176.094 -0.003 0.000 1.051 41 V CA 2.183 64.489 62.300 0.009 0.000 1.018 41 V CB -1.170 30.656 31.823 0.004 0.000 0.641 41 V HN 0.660 nan 8.190 nan 0.000 0.445 42 S N 0.290 115.987 115.700 -0.005 0.000 2.440 42 S HA -0.260 4.212 4.470 0.003 0.000 0.238 42 S C 2.026 176.617 174.600 -0.015 0.000 1.010 42 S CA 1.708 59.901 58.200 -0.012 0.000 0.972 42 S CB -0.534 62.660 63.200 -0.009 0.000 0.774 42 S HN 0.621 nan 8.310 nan 0.000 0.501 43 R N 1.138 121.634 120.500 -0.006 0.000 2.100 43 R HA -0.008 4.334 4.340 0.003 0.000 0.220 43 R C 1.111 177.402 176.300 -0.015 0.000 1.091 43 R CA 1.343 57.440 56.100 -0.004 0.000 0.986 43 R CB -0.219 30.090 30.300 0.015 0.000 0.888 43 R HN 0.409 nan 8.270 nan 0.000 0.444 44 D N 0.616 121.012 120.400 -0.007 0.000 2.224 44 D HA -0.098 4.544 4.640 0.003 0.000 0.205 44 D C 1.907 178.116 176.300 -0.153 0.000 0.965 44 D CA 0.880 54.849 54.000 -0.053 0.000 0.852 44 D CB 0.084 40.886 40.800 0.003 0.000 0.947 44 D HN 0.353 nan 8.370 nan 0.000 0.494 45 I N 1.134 121.648 120.570 -0.094 0.000 2.202 45 I HA -0.238 3.934 4.170 0.003 0.000 0.242 45 I C 2.266 178.314 176.117 -0.115 0.000 1.091 45 I CA 1.116 62.362 61.300 -0.089 0.000 1.368 45 I CB -0.142 37.832 38.000 -0.044 0.000 1.058 45 I HN -0.110 nan 8.210 nan 0.000 0.410 46 K N 0.756 121.092 120.400 -0.107 0.000 2.097 46 K HA -0.147 4.175 4.320 0.003 0.000 0.205 46 K C 1.981 178.406 176.600 -0.291 0.000 1.050 46 K CA 1.242 57.453 56.287 -0.126 0.000 0.938 46 K CB -0.132 32.326 32.500 -0.069 0.000 0.718 46 K HN 0.369 nan 8.250 nan 0.000 0.442 47 E N 0.882 120.920 120.200 -0.270 0.000 2.072 47 E HA -0.121 4.231 4.350 0.003 0.000 0.191 47 E C 1.872 178.162 176.600 -0.517 0.000 0.985 47 E CA 0.856 57.051 56.400 -0.342 0.000 0.801 47 E CB -0.002 29.602 29.700 -0.162 0.000 0.750 47 E HN 0.246 nan 8.360 nan 0.000 0.452 48 L N -0.055 120.922 121.223 -0.411 0.000 2.492 48 L HA 0.003 4.345 4.340 0.003 0.000 0.223 48 L C 0.036 176.823 176.870 -0.139 0.000 1.132 48 L CA 0.207 54.872 54.840 -0.292 0.000 0.850 48 L CB -0.283 41.616 42.059 -0.265 0.000 0.966 48 L HN 0.281 nan 8.230 nan 0.000 0.454 49 H N -0.933 118.100 119.070 -0.060 0.000 2.886 49 H HA -0.093 4.465 4.556 0.003 0.000 0.294 49 H C 0.137 175.446 175.328 -0.032 0.000 1.246 49 H CA 0.188 56.215 56.048 -0.035 0.000 1.142 49 H CB -2.098 27.649 29.762 -0.025 0.000 1.358 49 H HN 0.239 nan 8.280 nan 0.000 0.406 50 L N 0.871 122.112 121.223 0.030 0.000 2.462 50 L HA 0.259 4.601 4.340 0.003 0.000 0.272 50 L C 1.017 177.911 176.870 0.041 0.000 1.166 50 L CA 0.347 55.204 54.840 0.029 0.000 0.880 50 L CB 0.650 42.715 42.059 0.012 0.000 1.142 50 L HN -0.045 nan 8.230 nan 0.000 0.473 51 V N 2.971 122.907 119.914 0.037 0.000 3.103 51 V HA 0.481 4.603 4.120 0.003 0.000 0.311 51 V C -0.791 175.314 176.094 0.017 0.000 1.322 51 V CA -1.110 61.204 62.300 0.023 0.000 1.063 51 V CB 2.649 34.479 31.823 0.011 0.000 1.090 51 V HN 0.651 nan 8.190 nan 0.000 0.462 52 K N 0.347 120.742 120.400 -0.008 0.000 2.345 52 K HA 0.768 5.090 4.320 0.003 0.000 0.255 52 K C -1.428 175.110 176.600 -0.103 0.000 0.934 52 K CA -0.563 55.715 56.287 -0.015 0.000 0.801 52 K CB 2.280 34.791 32.500 0.018 0.000 1.137 52 K HN 0.333 nan 8.250 nan 0.000 0.424 53 V N 2.974 122.796 119.914 -0.153 0.000 2.837 53 V HA 0.300 4.422 4.120 0.003 0.000 0.310 53 V C -2.236 173.734 176.094 -0.207 0.000 1.059 53 V CA -2.359 59.755 62.300 -0.311 0.000 1.004 53 V CB 1.323 32.916 31.823 -0.383 0.000 1.045 53 V HN 0.638 nan 8.190 nan 0.000 0.465 54 P HA 0.173 nan 4.420 nan 0.000 0.264 54 P C -0.564 176.710 177.300 -0.043 0.000 1.229 54 P CA 0.335 63.386 63.100 -0.081 0.000 0.780 54 P CB -0.053 31.641 31.700 -0.010 0.000 0.808 55 T N 2.192 116.734 114.554 -0.021 0.000 2.823 55 T HA 0.154 4.506 4.350 0.003 0.000 0.279 55 T C 1.190 175.895 174.700 0.008 0.000 0.998 55 T CA -0.567 61.530 62.100 -0.005 0.000 0.994 55 T CB 0.648 69.516 68.868 -0.000 0.000 0.960 55 T HN 0.318 nan 8.240 nan 0.000 0.448 56 N N 0.977 119.684 118.700 0.012 0.000 2.724 56 N HA -0.069 4.673 4.740 0.003 0.000 0.198 56 N C 0.616 176.134 175.510 0.013 0.000 1.301 56 N CA 0.627 53.686 53.050 0.015 0.000 0.942 56 N CB -0.608 37.888 38.487 0.015 0.000 1.033 56 N HN 0.664 nan 8.380 nan 0.000 0.447 57 N N -0.517 118.190 118.700 0.013 0.000 2.480 57 N HA 0.463 5.205 4.740 0.003 0.000 0.281 57 N C 1.304 176.821 175.510 0.012 0.000 1.381 57 N CA -0.226 52.832 53.050 0.012 0.000 0.903 57 N CB -0.548 37.948 38.487 0.014 0.000 1.274 57 N HN 0.457 nan 8.380 nan 0.000 0.505 58 G N -0.616 108.191 108.800 0.011 0.000 2.216 58 G HA2 -0.249 3.713 3.960 0.003 0.000 0.269 58 G HA3 -0.249 3.713 3.960 0.003 0.000 0.269 58 G C 0.462 175.366 174.900 0.007 0.000 0.981 58 G CA 1.103 46.208 45.100 0.008 0.000 0.658 58 G HN 0.846 nan 8.290 nan 0.000 0.539 59 S N -1.281 114.427 115.700 0.012 0.000 2.638 59 S HA 0.744 5.216 4.470 0.003 0.000 0.298 59 S C 0.167 174.782 174.600 0.026 0.000 1.111 59 S CA 0.072 58.282 58.200 0.016 0.000 1.027 59 S CB 1.232 64.447 63.200 0.025 0.000 1.064 59 S HN 1.231 nan 8.310 nan 0.000 0.525 60 Y N 0.821 121.140 120.300 0.031 0.000 2.335 60 Y HA 0.662 5.214 4.550 0.003 0.000 0.323 60 Y C 0.161 176.154 175.900 0.156 0.000 1.224 60 Y CA -1.611 56.519 58.100 0.049 0.000 1.241 60 Y CB 0.197 38.668 38.460 0.017 0.000 1.235 60 Y HN 0.695 nan 8.280 nan 0.000 0.492 61 K N 1.793 122.271 120.400 0.130 0.000 2.389 61 K HA 0.467 4.789 4.320 0.003 0.000 0.261 61 K C -1.556 175.140 176.600 0.160 0.000 1.014 61 K CA -0.666 55.709 56.287 0.145 0.000 0.920 61 K CB 0.048 32.537 32.500 -0.017 0.000 1.149 61 K HN 0.653 nan 8.250 nan 0.000 0.444 62 Y N 1.198 121.469 120.300 -0.048 0.000 2.570 62 Y HA 0.385 4.937 4.550 0.003 0.000 0.336 62 Y C 0.415 176.289 175.900 -0.044 0.000 1.284 62 Y CA -1.436 56.637 58.100 -0.046 0.000 1.761 62 Y CB -0.658 37.779 38.460 -0.038 0.000 1.724 62 Y HN 0.607 nan 8.280 nan 0.000 0.455 63 S N 2.076 117.717 115.700 -0.098 0.000 2.495 63 S HA 0.593 5.065 4.470 0.003 0.000 0.273 63 S C -0.420 174.139 174.600 -0.068 0.000 1.156 63 S CA -0.592 57.528 58.200 -0.133 0.000 1.032 63 S CB 0.536 63.666 63.200 -0.117 0.000 1.160 63 S HN 0.554 nan 8.310 nan 0.000 0.489 64 L N 1.501 122.688 121.223 -0.061 0.000 2.360 64 L HA 0.496 4.838 4.340 0.003 0.000 0.271 64 L C -1.800 175.060 176.870 -0.017 0.000 1.057 64 L CA -1.730 53.089 54.840 -0.034 0.000 0.803 64 L CB 0.926 42.965 42.059 -0.035 0.000 1.207 64 L HN 0.420 nan 8.230 nan 0.000 0.445 65 P HA -0.104 nan 4.420 nan 0.000 0.218 65 P C 0.904 178.209 177.300 0.008 0.000 1.148 65 P CA 1.341 64.452 63.100 0.018 0.000 0.822 65 P CB 0.074 31.812 31.700 0.063 0.000 0.784 66 A N -0.512 122.313 122.820 0.007 0.000 2.309 66 A HA -0.070 4.252 4.320 0.003 0.000 0.210 66 A C 1.321 178.909 177.584 0.006 0.000 1.216 66 A CA 1.413 53.453 52.037 0.006 0.000 0.731 66 A CB -2.058 16.944 19.000 0.003 0.000 0.762 66 A HN 0.335 nan 8.150 nan 0.000 0.497 67 D N -0.102 120.301 120.400 0.005 0.000 2.821 67 D HA 0.177 4.819 4.640 0.003 0.000 0.224 67 D C 0.572 176.898 176.300 0.044 0.000 1.071 67 D CA 0.319 54.327 54.000 0.013 0.000 1.182 67 D CB -1.057 39.739 40.800 -0.005 0.000 1.161 67 D HN 0.696 nan 8.370 nan 0.000 0.449 68 Q N -0.651 119.167 119.800 0.030 0.000 2.634 68 Q HA 0.282 4.624 4.340 0.003 0.000 0.222 68 Q C 1.428 177.450 176.000 0.036 0.000 1.004 68 Q CA 0.510 56.331 55.803 0.030 0.000 0.965 68 Q CB -0.346 28.399 28.738 0.011 0.000 1.586 68 Q HN 0.636 nan 8.270 nan 0.000 0.409 69 R N 0.314 120.859 120.500 0.075 0.000 2.559 69 R HA 0.228 4.569 4.340 0.003 0.000 0.448 69 R C -0.537 175.870 176.300 0.179 0.000 0.953 69 R CA -0.339 55.810 56.100 0.082 0.000 1.086 69 R CB -0.466 29.872 30.300 0.063 0.000 1.491 69 R HN 0.438 nan 8.270 nan 0.000 0.597 70 F N 0.117 120.056 119.950 -0.018 0.000 2.763 70 F HA 0.367 4.895 4.527 0.003 0.000 0.334 70 F C -1.187 174.605 175.800 -0.013 0.000 1.279 70 F CA -0.554 57.438 58.000 -0.013 0.000 0.997 70 F CB 0.806 39.801 39.000 -0.010 0.000 1.397 70 F HN 0.174 nan 8.300 nan 0.000 0.502 71 N N 2.629 121.315 118.700 -0.023 0.000 2.456 71 N HA 0.409 5.151 4.740 0.003 0.000 0.288 71 N C -2.210 173.234 175.510 -0.110 0.000 1.059 71 N CA -0.972 52.055 53.050 -0.038 0.000 0.946 71 N CB 1.239 39.726 38.487 0.000 0.000 1.150 71 N HN 0.075 nan 8.380 nan 0.000 0.479 72 P HA 0.041 nan 4.420 nan 0.000 0.291 72 P C 1.106 178.376 177.300 -0.049 0.000 1.287 72 P CA -0.496 62.551 63.100 -0.088 0.000 0.767 72 P CB 0.662 32.330 31.700 -0.054 0.000 1.290 73 L N -0.070 121.142 121.223 -0.018 0.000 2.492 73 L HA -0.038 4.304 4.340 0.003 0.000 0.223 73 L C 1.882 178.761 176.870 0.015 0.000 1.132 73 L CA 1.547 56.396 54.840 0.015 0.000 0.850 73 L CB -1.059 41.046 42.059 0.077 0.000 0.966 73 L HN 0.337 nan 8.230 nan 0.000 0.454 74 S N -0.857 114.845 115.700 0.003 0.000 2.402 74 S HA -0.214 4.257 4.470 0.003 0.000 0.229 74 S C 2.046 176.645 174.600 -0.001 0.000 1.021 74 S CA 1.069 59.271 58.200 0.003 0.000 0.974 74 S CB -0.496 62.705 63.200 0.000 0.000 0.800 74 S HN 0.427 nan 8.310 nan 0.000 0.484 75 K N 1.295 121.690 120.400 -0.009 0.000 2.211 75 K HA 0.026 4.348 4.320 0.003 0.000 0.204 75 K C 1.863 178.457 176.600 -0.011 0.000 1.047 75 K CA 1.156 57.435 56.287 -0.012 0.000 0.935 75 K CB -0.670 31.818 32.500 -0.020 0.000 0.728 75 K HN 0.438 nan 8.250 nan 0.000 0.452 76 L N 0.057 121.273 121.223 -0.012 0.000 2.209 76 L HA 0.105 4.447 4.340 0.003 0.000 0.207 76 L C 2.243 179.120 176.870 0.013 0.000 1.094 76 L CA 2.093 56.929 54.840 -0.007 0.000 0.790 76 L CB -0.781 41.266 42.059 -0.021 0.000 0.932 76 L HN 0.152 nan 8.230 nan 0.000 0.447 77 K N 0.248 120.656 120.400 0.014 0.000 1.985 77 K HA -0.136 4.186 4.320 0.003 0.000 0.210 77 K C 2.415 179.022 176.600 0.011 0.000 1.047 77 K CA 2.478 58.773 56.287 0.012 0.000 0.932 77 K CB -1.707 30.798 32.500 0.009 0.000 0.716 77 K HN 0.493 nan 8.250 nan 0.000 0.439 78 R N 0.410 120.916 120.500 0.009 0.000 2.096 78 R HA 0.159 4.501 4.340 0.003 0.000 0.240 78 R C 2.858 179.170 176.300 0.020 0.000 1.139 78 R CA 2.364 58.471 56.100 0.011 0.000 0.952 78 R CB -1.642 28.662 30.300 0.006 0.000 0.854 78 R HN 0.947 nan 8.270 nan 0.000 0.436 79 A N 0.418 123.251 122.820 0.020 0.000 1.883 79 A HA 0.019 4.341 4.320 0.003 0.000 0.217 79 A C 2.439 180.056 177.584 0.055 0.000 1.186 79 A CA 1.669 53.724 52.037 0.029 0.000 0.624 79 A CB -0.424 18.588 19.000 0.019 0.000 0.822 79 A HN 0.413 nan 8.150 nan 0.000 0.444 80 L N -0.703 120.558 121.223 0.064 0.000 2.017 80 L HA -0.104 4.238 4.340 0.003 0.000 0.208 80 L C 2.743 179.684 176.870 0.119 0.000 1.073 80 L CA 1.930 56.840 54.840 0.116 0.000 0.745 80 L CB -0.625 41.484 42.059 0.083 0.000 0.894 80 L HN 0.405 nan 8.230 nan 0.000 0.432 81 M N -1.228 118.404 119.600 0.053 0.000 2.267 81 M HA -0.208 4.273 4.480 0.003 0.000 0.263 81 M C 1.248 177.588 176.300 0.067 0.000 1.063 81 M CA 1.370 56.694 55.300 0.041 0.000 1.090 81 M CB -0.418 32.190 32.600 0.012 0.000 1.392 81 M HN 0.249 nan 8.290 nan 0.000 0.422 82 D N -0.447 119.992 120.400 0.065 0.000 2.301 82 D HA 0.118 4.760 4.640 0.003 0.000 0.206 82 D C 1.497 177.837 176.300 0.066 0.000 0.979 82 D CA 0.868 54.902 54.000 0.056 0.000 0.874 82 D CB 0.419 41.241 40.800 0.037 0.000 0.968 82 D HN 0.330 nan 8.370 nan 0.000 0.510 83 A N -0.005 122.868 122.820 0.087 0.000 2.419 83 A HA 0.143 4.465 4.320 0.003 0.000 0.233 83 A C 0.464 178.101 177.584 0.088 0.000 1.217 83 A CA -0.509 51.570 52.037 0.069 0.000 0.944 83 A CB -0.071 18.955 19.000 0.043 0.000 1.025 83 A HN 0.070 nan 8.150 nan 0.000 0.524 84 F N 0.593 120.547 119.950 0.007 0.000 2.623 84 F HA 0.196 4.724 4.527 0.002 0.000 0.383 84 F C 1.032 176.837 175.800 0.008 0.000 1.077 84 F CA 1.085 59.090 58.000 0.009 0.000 1.268 84 F CB 0.954 39.961 39.000 0.012 0.000 1.053 84 F HN -0.085 nan 8.300 nan 0.000 0.571 85 V N 4.010 123.564 119.914 -0.600 0.000 3.251 85 V HA 0.219 4.341 4.120 0.003 0.000 0.239 85 V C -0.155 175.667 176.094 -0.452 0.000 1.332 85 V CA 0.160 62.253 62.300 -0.345 0.000 1.224 85 V CB 0.302 32.000 31.823 -0.209 0.000 1.004 85 V HN 0.743 nan 8.190 nan 0.000 0.464 86 K N -0.264 119.652 120.400 -0.806 0.000 2.660 86 K HA 0.523 4.845 4.320 0.003 0.000 0.285 86 K C -2.413 173.918 176.600 -0.450 0.000 0.997 86 K CA -0.510 55.497 56.287 -0.466 0.000 0.861 86 K CB 2.812 35.190 32.500 -0.202 0.000 1.469 86 K HN 0.091 nan 8.250 nan 0.000 0.395 87 I N 2.059 122.573 120.570 -0.093 0.000 2.607 87 I HA 0.431 4.603 4.170 0.003 0.000 0.290 87 I C -1.687 174.463 176.117 0.055 0.000 1.129 87 I CA -0.461 60.864 61.300 0.041 0.000 1.042 87 I CB 1.796 39.971 38.000 0.292 0.000 1.242 87 I HN 0.647 nan 8.210 nan 0.000 0.421 88 D N 4.154 124.575 120.400 0.036 0.000 2.477 88 D HA 0.548 5.190 4.640 0.003 0.000 0.234 88 D C -1.444 174.878 176.300 0.037 0.000 1.048 88 D CA -0.245 53.774 54.000 0.031 0.000 0.959 88 D CB 2.500 43.307 40.800 0.011 0.000 1.408 88 D HN 0.393 nan 8.370 nan 0.000 0.496 89 S N -0.912 114.805 115.700 0.029 0.000 2.607 89 S HA 0.855 5.326 4.470 0.003 0.000 0.273 89 S C -1.499 173.109 174.600 0.014 0.000 1.148 89 S CA -0.250 57.966 58.200 0.026 0.000 0.833 89 S CB 1.746 64.962 63.200 0.027 0.000 1.130 89 S HN 0.643 nan 8.310 nan 0.000 0.470 90 A N 1.126 123.952 122.820 0.010 0.000 2.593 90 A HA 0.756 5.078 4.320 0.003 0.000 0.304 90 A C 1.115 178.681 177.584 -0.030 0.000 1.233 90 A CA 0.193 52.229 52.037 -0.002 0.000 0.661 90 A CB -0.018 18.990 19.000 0.013 0.000 1.338 90 A HN 1.650 nan 8.150 nan 0.000 0.495 91 S N 0.482 116.151 115.700 -0.052 0.000 2.470 91 S HA -0.336 4.136 4.470 0.003 0.000 0.255 91 S C 1.184 175.617 174.600 -0.279 0.000 1.058 91 S CA 2.318 60.412 58.200 -0.175 0.000 1.310 91 S CB -1.011 62.128 63.200 -0.101 0.000 1.222 91 S HN 0.803 nan 8.310 nan 0.000 0.431 92 H N 0.523 119.603 119.070 0.017 0.000 2.874 92 H HA 0.433 4.991 4.556 0.003 0.000 0.264 92 H C 0.079 175.423 175.328 0.026 0.000 1.007 92 H CA 0.061 56.121 56.048 0.021 0.000 1.207 92 H CB 0.160 29.934 29.762 0.019 0.000 1.487 92 H HN 0.442 nan 8.280 nan 0.000 0.505 93 M N 1.742 121.419 119.600 0.128 0.000 2.209 93 M HA 0.376 4.858 4.480 0.003 0.000 0.355 93 M C -0.548 175.788 176.300 0.060 0.000 1.171 93 M CA -0.162 55.189 55.300 0.086 0.000 1.069 93 M CB 2.229 34.871 32.600 0.070 0.000 1.622 93 M HN -0.096 nan 8.290 nan 0.000 0.459 94 I N 3.130 123.737 120.570 0.061 0.000 2.378 94 I HA 0.387 4.559 4.170 0.003 0.000 0.291 94 I C -0.684 175.460 176.117 0.045 0.000 0.992 94 I CA -1.006 60.328 61.300 0.057 0.000 1.154 94 I CB 1.961 40.008 38.000 0.078 0.000 1.315 94 I HN 0.365 nan 8.210 nan 0.000 0.448 95 V N 7.282 127.215 119.914 0.032 0.000 2.311 95 V HA 0.273 4.395 4.120 0.003 0.000 0.275 95 V C -0.277 175.816 176.094 -0.001 0.000 1.022 95 V CA -0.527 61.781 62.300 0.012 0.000 0.830 95 V CB 1.421 33.245 31.823 0.002 0.000 1.012 95 V HN 0.392 nan 8.190 nan 0.000 0.452 96 L N 6.007 127.227 121.223 -0.005 0.000 2.265 96 L HA 0.582 4.924 4.340 0.003 0.000 0.289 96 L C -0.084 176.732 176.870 -0.090 0.000 1.033 96 L CA -0.148 54.671 54.840 -0.036 0.000 0.814 96 L CB 1.126 43.200 42.059 0.026 0.000 1.203 96 L HN 0.469 nan 8.230 nan 0.000 0.423 97 K N 2.325 122.623 120.400 -0.171 0.000 2.156 97 K HA 0.708 5.030 4.320 0.003 0.000 0.271 97 K C -0.142 176.322 176.600 -0.227 0.000 0.995 97 K CA -0.225 55.963 56.287 -0.165 0.000 0.890 97 K CB 1.323 33.730 32.500 -0.155 0.000 1.073 97 K HN 0.784 nan 8.250 nan 0.000 0.454 98 T N -0.342 114.129 114.554 -0.138 0.000 2.831 98 T HA 0.502 4.854 4.350 0.003 0.000 0.287 98 T C -0.287 174.370 174.700 -0.070 0.000 1.070 98 T CA -0.998 61.035 62.100 -0.112 0.000 1.010 98 T CB 0.767 69.604 68.868 -0.052 0.000 1.264 98 T HN 0.353 nan 8.240 nan 0.000 0.532 99 M N 1.907 121.483 119.600 -0.040 0.000 2.248 99 M HA 0.366 4.848 4.480 0.003 0.000 0.337 99 M C -2.407 173.881 176.300 -0.020 0.000 1.121 99 M CA -1.736 53.550 55.300 -0.024 0.000 1.155 99 M CB -0.054 32.542 32.600 -0.006 0.000 1.514 99 M HN 0.418 nan 8.290 nan 0.000 0.452 100 P HA 0.127 nan 4.420 nan 0.000 0.265 100 P C 0.101 177.396 177.300 -0.009 0.000 1.187 100 P CA 1.015 64.106 63.100 -0.014 0.000 0.766 100 P CB 0.312 32.005 31.700 -0.011 0.000 0.820 101 G N 2.426 111.221 108.800 -0.009 0.000 2.221 101 G HA2 -0.272 3.690 3.960 0.003 0.000 0.265 101 G HA3 -0.272 3.690 3.960 0.003 0.000 0.265 101 G C 0.673 175.571 174.900 -0.004 0.000 1.041 101 G CA -0.015 45.082 45.100 -0.005 0.000 0.807 101 G HN 0.633 nan 8.290 nan 0.000 0.502 102 N N -1.109 117.587 118.700 -0.006 0.000 2.129 102 N HA 0.216 4.958 4.740 0.003 0.000 0.222 102 N C 2.264 177.771 175.510 -0.004 0.000 1.303 102 N CA 0.652 53.701 53.050 -0.002 0.000 0.897 102 N CB 0.194 38.683 38.487 0.003 0.000 1.093 102 N HN 0.460 nan 8.380 nan 0.000 0.501 103 A N 1.721 124.535 122.820 -0.010 0.000 1.865 103 A HA -0.178 4.144 4.320 0.003 0.000 0.217 103 A C 2.106 179.683 177.584 -0.011 0.000 1.191 103 A CA 1.272 53.301 52.037 -0.012 0.000 0.623 103 A CB -0.349 18.641 19.000 -0.017 0.000 0.826 103 A HN 0.113 nan 8.150 nan 0.000 0.444 104 Q N -0.355 119.438 119.800 -0.011 0.000 2.077 104 Q HA -0.224 4.118 4.340 0.003 0.000 0.206 104 Q C 2.466 178.457 176.000 -0.014 0.000 0.989 104 Q CA 1.897 57.693 55.803 -0.013 0.000 0.853 104 Q CB -0.966 27.766 28.738 -0.010 0.000 0.907 104 Q HN 0.667 nan 8.270 nan 0.000 0.418 105 A N 1.283 124.096 122.820 -0.011 0.000 1.865 105 A HA -0.179 4.142 4.320 0.003 0.000 0.217 105 A C 2.114 179.688 177.584 -0.017 0.000 1.191 105 A CA 1.506 53.536 52.037 -0.012 0.000 0.623 105 A CB -0.624 18.373 19.000 -0.006 0.000 0.826 105 A HN 0.293 nan 8.150 nan 0.000 0.444 106 I N 0.177 120.740 120.570 -0.011 0.000 2.151 106 I HA -0.243 3.929 4.170 0.003 0.000 0.243 106 I C 2.709 178.806 176.117 -0.034 0.000 1.080 106 I CA 1.646 62.938 61.300 -0.013 0.000 1.339 106 I CB -2.182 35.823 38.000 0.007 0.000 1.039 106 I HN 0.367 nan 8.210 nan 0.000 0.409 107 G N 0.918 109.699 108.800 -0.031 0.000 2.514 107 G HA2 -0.269 3.693 3.960 0.003 0.000 0.217 107 G HA3 -0.269 3.693 3.960 0.003 0.000 0.217 107 G C 1.878 176.743 174.900 -0.060 0.000 1.198 107 G CA 1.489 46.563 45.100 -0.043 0.000 0.780 107 G HN 0.512 nan 8.290 nan 0.000 0.565 108 A N 0.016 122.808 122.820 -0.047 0.000 1.948 108 A HA -0.019 4.303 4.320 0.003 0.000 0.220 108 A C 2.407 179.948 177.584 -0.071 0.000 1.177 108 A CA 1.766 53.772 52.037 -0.051 0.000 0.636 108 A CB -0.412 18.567 19.000 -0.035 0.000 0.815 108 A HN 0.339 nan 8.150 nan 0.000 0.449 109 L N -0.844 120.335 121.223 -0.073 0.000 2.027 109 L HA -0.106 4.236 4.340 0.003 0.000 0.206 109 L C 2.760 179.534 176.870 -0.159 0.000 1.074 109 L CA 1.958 56.742 54.840 -0.093 0.000 0.745 109 L CB -0.523 41.494 42.059 -0.070 0.000 0.898 109 L HN 0.410 nan 8.230 nan 0.000 0.433 110 M N -1.179 118.312 119.600 -0.181 0.000 2.279 110 M HA -0.199 4.283 4.480 0.003 0.000 0.264 110 M C 1.233 177.339 176.300 -0.323 0.000 1.062 110 M CA 1.257 56.372 55.300 -0.309 0.000 1.099 110 M CB -0.538 31.913 32.600 -0.248 0.000 1.394 110 M HN 0.162 nan 8.290 nan 0.000 0.426 111 D N 0.273 120.555 120.400 -0.197 0.000 2.348 111 D HA -0.049 4.593 4.640 0.003 0.000 0.216 111 D C 1.092 177.299 176.300 -0.154 0.000 0.970 111 D CA 0.727 54.633 54.000 -0.157 0.000 0.889 111 D CB -0.243 40.500 40.800 -0.095 0.000 0.912 111 D HN 0.322 nan 8.370 nan 0.000 0.524 112 N N -0.227 118.369 118.700 -0.172 0.000 2.236 112 N HA 0.111 4.853 4.740 0.003 0.000 0.196 112 N C 1.598 177.001 175.510 -0.178 0.000 1.114 112 N CA -0.015 52.952 53.050 -0.139 0.000 0.859 112 N CB 0.687 39.112 38.487 -0.104 0.000 0.982 112 N HN 0.246 nan 8.380 nan 0.000 0.493 113 L N 0.436 121.474 121.223 -0.310 0.000 2.127 113 L HA 0.010 4.352 4.340 0.003 0.000 0.203 113 L C -0.320 176.410 176.870 -0.233 0.000 1.080 113 L CA 0.542 55.141 54.840 -0.402 0.000 0.768 113 L CB -0.213 41.206 42.059 -1.066 0.000 0.924 113 L HN 0.015 nan 8.230 nan 0.000 0.444 114 D N -0.995 119.268 120.400 -0.228 0.000 3.026 114 D HA -0.153 4.489 4.640 0.003 0.000 0.248 114 D C -1.328 175.085 176.300 0.188 0.000 1.100 114 D CA 0.488 54.473 54.000 -0.025 0.000 0.855 114 D CB -1.207 39.601 40.800 0.013 0.000 1.011 114 D HN 0.148 nan 8.370 nan 0.000 0.423 115 W N 0.901 122.198 121.300 -0.006 0.000 2.349 115 W HA 0.277 4.938 4.660 0.002 0.000 0.309 115 W C 1.267 177.786 176.519 0.000 0.000 1.083 115 W CA -0.953 56.390 57.345 -0.003 0.000 1.224 115 W CB 0.275 29.734 29.460 -0.001 0.000 1.256 115 W HN -0.022 nan 8.180 nan 0.000 0.461 116 D N 1.436 121.957 120.400 0.202 0.000 2.228 116 D HA -0.244 4.398 4.640 0.003 0.000 0.203 116 D C 1.485 177.852 176.300 0.111 0.000 0.988 116 D CA 1.689 55.758 54.000 0.115 0.000 0.864 116 D CB 0.257 41.098 40.800 0.068 0.000 0.928 116 D HN 0.349 nan 8.370 nan 0.000 0.469 117 E N 0.315 120.596 120.200 0.134 0.000 2.031 117 E HA -0.097 4.255 4.350 0.003 0.000 0.193 117 E C 0.963 177.644 176.600 0.136 0.000 0.994 117 E CA 0.807 57.277 56.400 0.116 0.000 0.800 117 E CB -0.273 29.485 29.700 0.097 0.000 0.752 117 E HN 0.488 nan 8.360 nan 0.000 0.447 118 M N 0.040 119.752 119.600 0.187 0.000 2.180 118 M HA 0.352 4.834 4.480 0.003 0.000 0.358 118 M C 0.512 176.864 176.300 0.087 0.000 1.233 118 M CA -0.343 55.040 55.300 0.138 0.000 1.114 118 M CB 1.266 33.959 32.600 0.155 0.000 1.594 118 M HN 0.035 nan 8.290 nan 0.000 0.467 119 M N 0.987 120.620 119.600 0.055 0.000 2.465 119 M HA 0.614 5.096 4.480 0.003 0.000 0.249 119 M C 0.196 176.504 176.300 0.014 0.000 1.130 119 M CA 0.650 55.968 55.300 0.030 0.000 1.067 119 M CB 0.446 33.056 32.600 0.017 0.000 1.394 119 M HN 0.857 nan 8.290 nan 0.000 0.483 120 G N -0.294 108.514 108.800 0.013 0.000 2.340 120 G HA2 0.424 4.386 3.960 0.003 0.000 0.300 120 G HA3 0.424 4.386 3.960 0.003 0.000 0.300 120 G C -1.426 173.473 174.900 -0.002 0.000 1.488 120 G CA -0.405 44.693 45.100 -0.003 0.000 0.878 120 G HN 0.495 nan 8.290 nan 0.000 0.618 121 T N -1.542 113.004 114.554 -0.014 0.000 2.893 121 T HA 0.739 5.091 4.350 0.003 0.000 0.293 121 T C -0.595 174.098 174.700 -0.012 0.000 1.027 121 T CA -0.696 61.398 62.100 -0.011 0.000 0.988 121 T CB 1.900 70.754 68.868 -0.023 0.000 1.043 121 T HN 1.271 nan 8.240 nan 0.000 0.461 122 I N 2.330 122.896 120.570 -0.006 0.000 2.433 122 I HA 0.669 4.841 4.170 0.003 0.000 0.292 122 I C -1.091 175.021 176.117 -0.008 0.000 1.001 122 I CA -0.723 60.573 61.300 -0.007 0.000 1.119 122 I CB 0.668 38.666 38.000 -0.004 0.000 1.289 122 I HN 0.880 nan 8.210 nan 0.000 0.438 123 C N 5.691 124.985 119.300 -0.010 0.000 2.507 123 C HA 0.878 5.340 4.460 0.003 0.000 0.319 123 C C 0.656 175.640 174.990 -0.010 0.000 1.208 123 C CA -0.437 58.575 59.018 -0.011 0.000 1.619 123 C CB 0.641 28.373 27.740 -0.014 0.000 2.230 123 C HN 0.945 nan 8.230 nan 0.000 0.492 124 G N 0.311 109.104 108.800 -0.011 0.000 2.932 124 G HA2 0.503 4.465 3.960 0.003 0.000 0.283 124 G HA3 0.503 4.465 3.960 0.003 0.000 0.283 124 G C -1.281 173.611 174.900 -0.012 0.000 1.336 124 G CA -0.064 45.030 45.100 -0.011 0.000 1.056 124 G HN 0.709 nan 8.290 nan 0.000 0.522 125 D N 0.741 121.134 120.400 -0.012 0.000 2.393 125 D HA 0.216 4.858 4.640 0.003 0.000 0.232 125 D C 0.377 176.667 176.300 -0.017 0.000 1.192 125 D CA 0.580 54.573 54.000 -0.013 0.000 0.882 125 D CB 0.433 41.227 40.800 -0.010 0.000 1.038 125 D HN 0.556 nan 8.370 nan 0.000 0.499 126 D N 1.634 122.021 120.400 -0.021 0.000 2.729 126 D HA -0.147 4.495 4.640 0.003 0.000 0.188 126 D C -1.049 175.228 176.300 -0.038 0.000 0.917 126 D CA 0.145 54.127 54.000 -0.029 0.000 0.989 126 D CB -1.623 39.160 40.800 -0.029 0.000 1.034 126 D HN 0.359 nan 8.370 nan 0.000 0.463 127 T N 0.993 115.529 114.554 -0.030 0.000 2.971 127 T HA 0.678 5.030 4.350 0.003 0.000 0.304 127 T C -0.140 174.547 174.700 -0.021 0.000 1.038 127 T CA -0.556 61.526 62.100 -0.031 0.000 1.007 127 T CB 1.790 70.643 68.868 -0.026 0.000 1.055 127 T HN 0.188 nan 8.240 nan 0.000 0.451 128 I N 3.573 124.132 120.570 -0.018 0.000 2.436 128 I HA 0.435 4.607 4.170 0.003 0.000 0.289 128 I C -0.848 175.270 176.117 0.003 0.000 1.010 128 I CA -1.035 60.261 61.300 -0.007 0.000 1.098 128 I CB 1.933 39.932 38.000 -0.001 0.000 1.266 128 I HN 0.235 nan 8.210 nan 0.000 0.434 129 L N 8.025 129.251 121.223 0.006 0.000 2.280 129 L HA 0.593 4.935 4.340 0.003 0.000 0.287 129 L C -0.752 176.132 176.870 0.022 0.000 1.023 129 L CA -0.316 54.533 54.840 0.015 0.000 0.819 129 L CB 1.113 43.178 42.059 0.011 0.000 1.212 129 L HN 0.548 nan 8.230 nan 0.000 0.420 130 I N 5.561 126.153 120.570 0.037 0.000 2.392 130 I HA 0.365 4.537 4.170 0.003 0.000 0.295 130 I C -0.532 175.621 176.117 0.061 0.000 0.985 130 I CA -0.703 60.627 61.300 0.049 0.000 1.221 130 I CB 1.945 39.987 38.000 0.070 0.000 1.366 130 I HN 0.446 nan 8.210 nan 0.000 0.467 131 I N 5.489 126.094 120.570 0.058 0.000 2.406 131 I HA 0.351 4.523 4.170 0.003 0.000 0.290 131 I C -0.476 175.691 176.117 0.083 0.000 0.999 131 I CA -0.080 61.261 61.300 0.068 0.000 1.124 131 I CB 1.473 39.494 38.000 0.035 0.000 1.289 131 I HN 0.502 nan 8.210 nan 0.000 0.441 132 C N 4.713 124.087 119.300 0.123 0.000 2.454 132 C HA 0.473 4.935 4.460 0.003 0.000 0.336 132 C C 1.870 176.954 174.990 0.156 0.000 1.189 132 C CA -0.697 58.401 59.018 0.133 0.000 1.877 132 C CB 1.603 29.424 27.740 0.136 0.000 2.348 132 C HN 0.827 nan 8.230 nan 0.000 0.508 133 R N 1.198 121.767 120.500 0.114 0.000 2.103 133 R HA -0.073 4.269 4.340 0.003 0.000 0.234 133 R C 1.218 177.651 176.300 0.222 0.000 1.132 133 R CA 1.795 57.950 56.100 0.091 0.000 0.925 133 R CB -0.731 29.608 30.300 0.065 0.000 0.842 133 R HN 0.943 nan 8.270 nan 0.000 0.430 134 T N -3.443 111.238 114.554 0.213 0.000 2.950 134 T HA 0.399 4.751 4.350 0.003 0.000 0.288 134 T C -2.218 172.524 174.700 0.070 0.000 1.035 134 T CA -2.290 59.931 62.100 0.202 0.000 1.028 134 T CB 2.309 71.232 68.868 0.092 0.000 1.109 134 T HN -0.167 nan 8.240 nan 0.000 0.514 135 P HA -0.042 nan 4.420 nan 0.000 0.218 135 P C 1.136 178.396 177.300 -0.067 0.000 1.148 135 P CA 0.952 63.943 63.100 -0.181 0.000 0.822 135 P CB 0.104 31.678 31.700 -0.210 0.000 0.784 136 E N -0.455 119.725 120.200 -0.034 0.000 2.051 136 E HA -0.175 4.177 4.350 0.003 0.000 0.192 136 E C 1.674 178.266 176.600 -0.012 0.000 0.991 136 E CA 1.318 57.705 56.400 -0.021 0.000 0.799 136 E CB -0.942 28.750 29.700 -0.013 0.000 0.748 136 E HN 0.259 nan 8.360 nan 0.000 0.449 137 D N -0.432 119.973 120.400 0.009 0.000 2.178 137 D HA -0.102 4.539 4.640 0.003 0.000 0.201 137 D C 1.730 178.047 176.300 0.028 0.000 0.980 137 D CA 1.281 55.292 54.000 0.019 0.000 0.842 137 D CB -0.464 40.368 40.800 0.053 0.000 0.948 137 D HN 0.153 nan 8.370 nan 0.000 0.472 138 T N 1.299 115.870 114.554 0.028 0.000 2.614 138 T HA -0.136 4.216 4.350 0.003 0.000 0.263 138 T C 1.697 176.409 174.700 0.020 0.000 1.055 138 T CA 1.065 63.185 62.100 0.033 0.000 1.162 138 T CB -0.168 68.702 68.868 0.004 0.000 0.863 138 T HN 0.119 nan 8.240 nan 0.000 0.414 139 E N 0.837 121.035 120.200 -0.003 0.000 2.097 139 E HA -0.107 4.245 4.350 0.003 0.000 0.196 139 E C 2.527 179.118 176.600 -0.015 0.000 1.000 139 E CA 1.357 57.753 56.400 -0.007 0.000 0.804 139 E CB -0.941 28.748 29.700 -0.018 0.000 0.740 139 E HN 0.585 nan 8.360 nan 0.000 0.454 140 G N 1.138 109.921 108.800 -0.029 0.000 2.459 140 G HA2 -0.240 3.722 3.960 0.003 0.000 0.217 140 G HA3 -0.240 3.722 3.960 0.003 0.000 0.217 140 G C 1.875 176.727 174.900 -0.080 0.000 1.183 140 G CA 1.213 46.275 45.100 -0.063 0.000 0.776 140 G HN 0.214 nan 8.290 nan 0.000 0.552 141 V N 2.044 121.935 119.914 -0.039 0.000 2.358 141 V HA -0.160 3.962 4.120 0.003 0.000 0.246 141 V C 2.796 178.932 176.094 0.070 0.000 1.047 141 V CA 2.473 64.777 62.300 0.007 0.000 1.035 141 V CB -0.421 31.496 31.823 0.157 0.000 0.658 141 V HN 0.659 nan 8.190 nan 0.000 0.452 142 K N 1.055 121.496 120.400 0.068 0.000 2.209 142 K HA -0.158 4.164 4.320 0.003 0.000 0.204 142 K C 1.457 178.085 176.600 0.048 0.000 1.048 142 K CA 2.187 58.523 56.287 0.081 0.000 0.940 142 K CB -0.737 31.804 32.500 0.069 0.000 0.729 142 K HN 0.585 nan 8.250 nan 0.000 0.451 143 N N 0.088 118.791 118.700 0.006 0.000 2.251 143 N HA -0.006 4.736 4.740 0.003 0.000 0.181 143 N C 1.854 177.340 175.510 -0.039 0.000 1.019 143 N CA 0.372 53.410 53.050 -0.021 0.000 0.862 143 N CB -0.073 38.391 38.487 -0.038 0.000 0.992 143 N HN 0.164 nan 8.380 nan 0.000 0.429 144 R N 1.227 121.688 120.500 -0.066 0.000 2.127 144 R HA -0.065 4.277 4.340 0.003 0.000 0.238 144 R C 1.966 178.266 176.300 -0.000 0.000 1.134 144 R CA 0.877 56.920 56.100 -0.095 0.000 0.975 144 R CB -0.094 30.041 30.300 -0.275 0.000 0.865 144 R HN 0.229 nan 8.270 nan 0.000 0.447 145 L N 0.142 121.402 121.223 0.062 0.000 2.005 145 L HA -0.179 4.163 4.340 0.003 0.000 0.207 145 L C 2.375 179.210 176.870 -0.058 0.000 1.072 145 L CA 1.128 56.017 54.840 0.082 0.000 0.744 145 L CB -0.414 41.732 42.059 0.145 0.000 0.895 145 L HN 0.237 nan 8.230 nan 0.000 0.433 146 L N -0.152 121.017 121.223 -0.091 0.000 2.127 146 L HA -0.229 4.113 4.340 0.003 0.000 0.211 146 L C 2.487 179.269 176.870 -0.147 0.000 1.089 146 L CA 1.155 55.881 54.840 -0.191 0.000 0.757 146 L CB -0.411 41.582 42.059 -0.109 0.000 0.899 146 L HN 0.359 nan 8.230 nan 0.000 0.434 147 E N 0.318 120.466 120.200 -0.086 0.000 2.472 147 E HA -0.168 4.184 4.350 0.003 0.000 0.200 147 E C 1.972 178.534 176.600 -0.063 0.000 1.046 147 E CA 0.459 56.817 56.400 -0.069 0.000 0.871 147 E CB 0.135 29.801 29.700 -0.058 0.000 0.806 147 E HN 0.543 nan 8.360 nan 0.000 0.533 148 L N 0.430 121.612 121.223 -0.069 0.000 2.554 148 L HA 0.173 4.515 4.340 0.003 0.000 0.225 148 L C 1.002 177.820 176.870 -0.087 0.000 1.104 148 L CA -0.237 54.573 54.840 -0.050 0.000 0.866 148 L CB 0.140 42.195 42.059 -0.008 0.000 1.047 148 L HN 0.102 nan 8.230 nan 0.000 0.468 149 L N 0.000 121.130 121.223 -0.155 0.000 2.949 149 L HA 0.000 4.342 4.340 0.003 0.000 0.249 149 L CA 0.000 54.733 54.840 -0.179 0.000 0.813 149 L CB 0.000 41.869 42.059 -0.316 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502