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 1gh0_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA 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 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 32.513 32.600 -0.146 0.000 1.302 2 K N 3.380 123.721 120.400 -0.097 0.000 2.253 2 K HA 0.161 4.481 4.320 -0.001 0.000 0.273 2 K C -0.418 176.127 176.600 -0.091 0.000 1.118 2 K CA 0.776 57.012 56.287 -0.084 0.000 1.100 2 K CB 0.170 32.623 32.500 -0.077 0.000 0.932 2 K HN 0.604 nan 8.250 nan 0.000 0.433 3 T N 1.425 115.931 114.554 -0.081 0.000 2.903 3 T HA 0.381 4.730 4.350 -0.001 0.000 0.299 3 T C -2.215 172.438 174.700 -0.078 0.000 1.093 3 T CA -2.044 60.007 62.100 -0.081 0.000 1.002 3 T CB 1.777 70.594 68.868 -0.085 0.000 1.127 3 T HN 0.149 nan 8.240 nan 0.000 0.488 4 P HA -0.033 nan 4.420 nan 0.000 0.215 4 P C 1.773 179.009 177.300 -0.107 0.000 1.157 4 P CA 0.999 64.042 63.100 -0.095 0.000 0.874 4 P CB -0.030 31.600 31.700 -0.117 0.000 0.790 5 L N -0.971 120.174 121.223 -0.130 0.000 2.017 5 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 5 L C 2.640 179.465 176.870 -0.075 0.000 1.073 5 L CA 2.414 57.185 54.840 -0.114 0.000 0.745 5 L CB -1.902 40.088 42.059 -0.116 0.000 0.894 5 L HN 0.155 nan 8.230 nan 0.000 0.432 6 T N -3.459 111.054 114.554 -0.069 0.000 2.867 6 T HA -0.133 4.216 4.350 -0.001 0.000 0.268 6 T C 1.659 176.327 174.700 -0.054 0.000 1.057 6 T CA 0.850 62.916 62.100 -0.057 0.000 1.136 6 T CB -0.193 68.640 68.868 -0.059 0.000 0.874 6 T HN 0.284 nan 8.240 nan 0.000 0.466 7 E N 1.553 121.719 120.200 -0.056 0.000 2.106 7 E HA 0.025 4.374 4.350 -0.001 0.000 0.192 7 E C 2.680 179.253 176.600 -0.044 0.000 0.984 7 E CA 1.105 57.477 56.400 -0.047 0.000 0.806 7 E CB -0.460 29.213 29.700 -0.046 0.000 0.750 7 E HN 0.703 nan 8.360 nan 0.000 0.458 8 A N 1.282 124.073 122.820 -0.049 0.000 1.877 8 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 8 A C 2.602 180.162 177.584 -0.040 0.000 1.186 8 A CA 1.398 53.409 52.037 -0.044 0.000 0.620 8 A CB -0.766 18.201 19.000 -0.055 0.000 0.822 8 A HN 0.115 nan 8.150 nan 0.000 0.443 9 V N -0.152 119.736 119.914 -0.043 0.000 2.343 9 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 9 V C 2.825 178.893 176.094 -0.044 0.000 1.051 9 V CA 2.344 64.619 62.300 -0.042 0.000 1.036 9 V CB -0.762 31.036 31.823 -0.042 0.000 0.654 9 V HN 0.572 nan 8.190 nan 0.000 0.451 10 S N -0.539 115.135 115.700 -0.042 0.000 2.356 10 S HA -0.199 4.271 4.470 -0.001 0.000 0.223 10 S C 1.988 176.567 174.600 -0.035 0.000 1.032 10 S CA 1.603 59.779 58.200 -0.039 0.000 1.005 10 S CB -0.320 62.858 63.200 -0.038 0.000 0.867 10 S HN 0.398 nan 8.310 nan 0.000 0.449 11 V N 1.719 121.614 119.914 -0.031 0.000 2.427 11 V HA -0.135 3.984 4.120 -0.001 0.000 0.248 11 V C 2.345 178.424 176.094 -0.026 0.000 1.051 11 V CA 1.781 64.065 62.300 -0.025 0.000 1.048 11 V CB -0.897 30.913 31.823 -0.020 0.000 0.666 11 V HN 0.478 nan 8.190 nan 0.000 0.456 12 A N -0.422 122.380 122.820 -0.030 0.000 1.877 12 A HA -0.263 4.056 4.320 -0.001 0.000 0.216 12 A C 2.050 179.604 177.584 -0.050 0.000 1.186 12 A CA 2.125 54.143 52.037 -0.033 0.000 0.620 12 A CB -0.930 18.049 19.000 -0.033 0.000 0.822 12 A HN 0.635 nan 8.150 nan 0.000 0.443 13 D N -0.110 120.255 120.400 -0.058 0.000 2.123 13 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 13 D C 2.389 178.658 176.300 -0.053 0.000 0.992 13 D CA 2.047 56.007 54.000 -0.068 0.000 0.833 13 D CB -0.141 40.621 40.800 -0.063 0.000 0.954 13 D HN 0.473 nan 8.370 nan 0.000 0.455 14 S N -0.498 115.178 115.700 -0.040 0.000 2.382 14 S HA -0.221 4.248 4.470 -0.001 0.000 0.228 14 S C 1.844 176.428 174.600 -0.027 0.000 1.027 14 S CA 1.142 59.324 58.200 -0.031 0.000 0.991 14 S CB -0.507 62.678 63.200 -0.025 0.000 0.823 14 S HN 0.361 nan 8.310 nan 0.000 0.469 15 Q N 0.517 120.302 119.800 -0.025 0.000 2.444 15 Q HA 0.309 4.648 4.340 -0.001 0.000 0.206 15 Q C 1.264 177.251 176.000 -0.022 0.000 0.948 15 Q CA 0.259 56.052 55.803 -0.018 0.000 0.946 15 Q CB -0.153 28.579 28.738 -0.010 0.000 1.027 15 Q HN 0.807 nan 8.270 nan 0.000 0.513 16 G N 2.060 110.836 108.800 -0.040 0.000 2.198 16 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.260 16 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.260 16 G C -0.182 174.682 174.900 -0.060 0.000 1.025 16 G CA 0.537 45.604 45.100 -0.056 0.000 0.769 16 G HN 0.371 nan 8.290 nan 0.000 0.507 17 R N -1.458 119.011 120.500 -0.052 0.000 2.873 17 R HA 0.793 5.132 4.340 -0.001 0.000 0.264 17 R C -0.178 176.090 176.300 -0.053 0.000 1.026 17 R CA -1.178 54.918 56.100 -0.007 0.000 1.002 17 R CB 1.038 31.369 30.300 0.050 0.000 1.174 17 R HN -0.007 nan 8.270 nan 0.000 0.488 18 F N 0.694 120.638 119.950 -0.011 0.000 2.440 18 F HA 0.187 4.713 4.527 -0.001 0.000 0.323 18 F C 0.839 176.630 175.800 -0.016 0.000 1.192 18 F CA -0.337 57.656 58.000 -0.012 0.000 1.252 18 F CB 0.498 39.492 39.000 -0.011 0.000 1.214 18 F HN 0.166 nan 8.300 nan 0.000 0.578 19 L N 2.074 123.404 121.223 0.178 0.000 2.410 19 L HA 0.200 4.540 4.340 -0.001 0.000 0.273 19 L C 0.419 177.339 176.870 0.083 0.000 1.152 19 L CA -0.164 54.727 54.840 0.084 0.000 0.855 19 L CB 0.368 42.456 42.059 0.049 0.000 1.129 19 L HN 0.735 nan 8.230 nan 0.000 0.463 20 S N 0.248 115.975 115.700 0.046 0.000 2.748 20 S HA 0.268 4.737 4.470 -0.001 0.000 0.299 20 S C 1.104 175.708 174.600 0.006 0.000 1.119 20 S CA -0.072 58.146 58.200 0.031 0.000 0.997 20 S CB 1.341 64.560 63.200 0.033 0.000 1.223 20 S HN 0.641 nan 8.310 nan 0.000 0.541 21 S N -0.258 115.447 115.700 0.009 0.000 2.442 21 S HA -0.100 4.369 4.470 -0.001 0.000 0.236 21 S C 1.582 176.185 174.600 0.005 0.000 1.007 21 S CA 1.568 59.772 58.200 0.007 0.000 0.965 21 S CB -1.444 61.773 63.200 0.029 0.000 0.773 21 S HN 0.727 nan 8.310 nan 0.000 0.504 22 T N 2.184 116.742 114.554 0.008 0.000 2.708 22 T HA -0.033 4.317 4.350 -0.001 0.000 0.266 22 T C 1.616 176.309 174.700 -0.011 0.000 1.037 22 T CA 1.858 63.962 62.100 0.008 0.000 1.146 22 T CB -0.404 68.469 68.868 0.008 0.000 0.865 22 T HN 0.557 nan 8.240 nan 0.000 0.435 23 E N 0.485 120.671 120.200 -0.023 0.000 2.208 23 E HA 0.128 4.478 4.350 -0.001 0.000 0.193 23 E C 1.961 178.511 176.600 -0.085 0.000 0.988 23 E CA 0.387 56.761 56.400 -0.043 0.000 0.828 23 E CB -0.183 29.498 29.700 -0.031 0.000 0.763 23 E HN 0.476 nan 8.360 nan 0.000 0.478 24 I N 0.467 120.970 120.570 -0.111 0.000 2.439 24 I HA -0.240 3.929 4.170 -0.001 0.000 0.251 24 I C 2.055 177.967 176.117 -0.341 0.000 1.139 24 I CA 0.947 62.095 61.300 -0.254 0.000 1.438 24 I CB -0.045 37.798 38.000 -0.262 0.000 1.085 24 I HN 0.141 nan 8.210 nan 0.000 0.427 25 Q N -0.058 119.683 119.800 -0.098 0.000 2.172 25 Q HA -0.135 4.204 4.340 -0.001 0.000 0.200 25 Q C 2.377 178.413 176.000 0.059 0.000 0.964 25 Q CA 1.158 57.013 55.803 0.088 0.000 0.855 25 Q CB 0.104 28.913 28.738 0.118 0.000 0.918 25 Q HN 0.338 nan 8.270 nan 0.000 0.444 26 V N 0.720 120.622 119.914 -0.020 0.000 2.295 26 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 26 V C 2.203 178.248 176.094 -0.082 0.000 1.049 26 V CA 1.948 64.224 62.300 -0.039 0.000 1.024 26 V CB -0.879 30.909 31.823 -0.059 0.000 0.648 26 V HN 0.418 nan 8.190 nan 0.000 0.447 27 A N -0.798 121.938 122.820 -0.140 0.000 1.969 27 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 27 A C 2.039 179.592 177.584 -0.053 0.000 1.169 27 A CA 1.504 53.402 52.037 -0.232 0.000 0.635 27 A CB -0.628 18.285 19.000 -0.145 0.000 0.810 27 A HN 0.436 nan 8.150 nan 0.000 0.445 28 F N 0.540 120.524 119.950 0.056 0.000 2.134 28 F HA -0.064 4.463 4.527 -0.001 0.000 0.299 28 F C 2.621 178.452 175.800 0.053 0.000 1.097 28 F CA 0.729 58.795 58.000 0.111 0.000 1.264 28 F CB -1.227 37.818 39.000 0.075 0.000 1.001 28 F HN 0.269 nan 8.300 nan 0.000 0.479 29 G N -0.873 108.042 108.800 0.191 0.000 2.418 29 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.217 29 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.217 29 G C 1.796 176.706 174.900 0.017 0.000 1.158 29 G CA 0.938 46.089 45.100 0.083 0.000 0.771 29 G HN 0.204 nan 8.290 nan 0.000 0.545 30 R N 0.238 120.680 120.500 -0.096 0.000 2.070 30 R HA 0.003 4.342 4.340 -0.001 0.000 0.233 30 R C 2.159 178.365 176.300 -0.157 0.000 1.137 30 R CA 1.351 57.320 56.100 -0.219 0.000 0.945 30 R CB -0.986 29.029 30.300 -0.475 0.000 0.845 30 R HN 0.317 nan 8.270 nan 0.000 0.430 31 F N 0.484 120.482 119.950 0.079 0.000 2.325 31 F HA 0.118 4.644 4.527 -0.001 0.000 0.299 31 F C 2.439 178.281 175.800 0.070 0.000 1.090 31 F CA 1.282 59.329 58.000 0.077 0.000 1.392 31 F CB -0.547 38.515 39.000 0.102 0.000 1.053 31 F HN 0.112 nan 8.300 nan 0.000 0.521 32 R N 0.325 120.960 120.500 0.225 0.000 2.073 32 R HA -0.188 4.151 4.340 -0.001 0.000 0.229 32 R C 2.229 178.585 176.300 0.092 0.000 1.120 32 R CA 1.450 57.631 56.100 0.135 0.000 0.967 32 R CB -0.293 30.064 30.300 0.095 0.000 0.862 32 R HN 0.201 nan 8.270 nan 0.000 0.436 33 Q N 0.424 120.267 119.800 0.072 0.000 2.167 33 Q HA -0.011 4.328 4.340 -0.001 0.000 0.202 33 Q C 1.811 177.848 176.000 0.062 0.000 0.970 33 Q CA 1.799 57.631 55.803 0.049 0.000 0.855 33 Q CB -0.234 28.520 28.738 0.027 0.000 0.911 33 Q HN 0.439 nan 8.270 nan 0.000 0.438 34 A N 0.887 123.759 122.820 0.086 0.000 1.958 34 A HA -0.316 4.004 4.320 -0.001 0.000 0.221 34 A C 1.915 179.552 177.584 0.088 0.000 1.178 34 A CA 1.985 54.082 52.037 0.100 0.000 0.642 34 A CB -0.559 18.541 19.000 0.166 0.000 0.816 34 A HN 0.463 nan 8.150 nan 0.000 0.453 35 K N -0.543 119.907 120.400 0.083 0.000 2.009 35 K HA -0.128 4.191 4.320 -0.001 0.000 0.210 35 K C 2.391 179.019 176.600 0.047 0.000 1.049 35 K CA 1.349 57.673 56.287 0.061 0.000 0.929 35 K CB -0.403 32.128 32.500 0.052 0.000 0.714 35 K HN 0.465 nan 8.250 nan 0.000 0.440 36 A N 1.308 124.153 122.820 0.041 0.000 1.902 36 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 36 A C 2.470 180.075 177.584 0.034 0.000 1.181 36 A CA 1.924 53.978 52.037 0.028 0.000 0.623 36 A CB -1.256 17.756 19.000 0.019 0.000 0.818 36 A HN 0.442 nan 8.150 nan 0.000 0.443 37 G N -0.075 108.755 108.800 0.050 0.000 2.446 37 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 37 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 37 G C 1.534 176.472 174.900 0.064 0.000 1.168 37 G CA 1.066 46.207 45.100 0.069 0.000 0.771 37 G HN 0.418 nan 8.290 nan 0.000 0.551 38 L N -0.015 121.245 121.223 0.061 0.000 2.083 38 L HA -0.041 4.298 4.340 -0.001 0.000 0.209 38 L C 2.929 179.827 176.870 0.046 0.000 1.083 38 L CA 0.929 55.803 54.840 0.057 0.000 0.752 38 L CB -0.390 41.703 42.059 0.058 0.000 0.899 38 L HN 0.149 nan 8.230 nan 0.000 0.433 39 E N 0.462 120.685 120.200 0.038 0.000 2.047 39 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 39 E C 2.279 178.893 176.600 0.022 0.000 0.987 39 E CA 1.438 57.855 56.400 0.028 0.000 0.799 39 E CB -0.189 29.524 29.700 0.022 0.000 0.752 39 E HN 0.398 nan 8.360 nan 0.000 0.449 40 A N 1.057 123.888 122.820 0.018 0.000 1.933 40 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 40 A C 2.384 179.980 177.584 0.019 0.000 1.175 40 A CA 2.149 54.186 52.037 0.001 0.000 0.628 40 A CB -0.608 18.388 19.000 -0.008 0.000 0.814 40 A HN 0.268 nan 8.150 nan 0.000 0.444 41 A N -0.487 122.358 122.820 0.042 0.000 1.933 41 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 41 A C 2.104 179.716 177.584 0.048 0.000 1.175 41 A CA 2.054 54.123 52.037 0.054 0.000 0.628 41 A CB -0.384 18.659 19.000 0.071 0.000 0.814 41 A HN 0.499 nan 8.150 nan 0.000 0.444 42 K N -0.332 120.093 120.400 0.042 0.000 2.002 42 K HA -0.006 4.313 4.320 -0.001 0.000 0.209 42 K C 2.287 178.908 176.600 0.035 0.000 1.048 42 K CA 1.240 57.550 56.287 0.039 0.000 0.930 42 K CB -0.386 32.135 32.500 0.034 0.000 0.714 42 K HN 0.397 nan 8.250 nan 0.000 0.438 43 A N 0.982 123.819 122.820 0.028 0.000 1.873 43 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 43 A C 2.133 179.739 177.584 0.037 0.000 1.193 43 A CA 1.745 53.799 52.037 0.028 0.000 0.629 43 A CB -0.926 18.084 19.000 0.017 0.000 0.826 43 A HN 0.260 nan 8.150 nan 0.000 0.447 44 L N -1.033 120.212 121.223 0.036 0.000 2.046 44 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 44 L C 2.773 179.674 176.870 0.051 0.000 1.077 44 L CA 1.737 56.607 54.840 0.051 0.000 0.747 44 L CB -0.988 41.100 42.059 0.049 0.000 0.896 44 L HN 0.343 nan 8.230 nan 0.000 0.432 45 T N -0.592 113.989 114.554 0.045 0.000 2.759 45 T HA -0.163 4.187 4.350 -0.001 0.000 0.269 45 T C 2.093 176.819 174.700 0.042 0.000 1.042 45 T CA 1.681 63.807 62.100 0.044 0.000 1.140 45 T CB -0.187 68.709 68.868 0.046 0.000 0.864 45 T HN 0.559 nan 8.240 nan 0.000 0.455 46 S N 1.190 116.915 115.700 0.041 0.000 2.436 46 S HA 0.065 4.534 4.470 -0.001 0.000 0.228 46 S C 1.693 176.317 174.600 0.041 0.000 1.014 46 S CA 0.502 58.724 58.200 0.037 0.000 0.950 46 S CB -0.197 63.023 63.200 0.034 0.000 0.784 46 S HN 0.434 nan 8.310 nan 0.000 0.504 47 K N 1.165 121.594 120.400 0.048 0.000 2.404 47 K HA 0.421 4.741 4.320 -0.001 0.000 0.194 47 K C 2.055 178.693 176.600 0.062 0.000 1.023 47 K CA 0.364 56.684 56.287 0.056 0.000 1.094 47 K CB -0.116 32.424 32.500 0.066 0.000 0.841 47 K HN 0.407 nan 8.250 nan 0.000 0.523 48 A N 2.452 125.306 122.820 0.056 0.000 1.881 48 A HA -0.297 4.022 4.320 -0.001 0.000 0.219 48 A C 1.646 179.260 177.584 0.051 0.000 1.215 48 A CA 2.175 54.245 52.037 0.055 0.000 0.648 48 A CB -0.512 18.514 19.000 0.044 0.000 0.832 48 A HN 0.241 nan 8.150 nan 0.000 0.455 49 D N -0.101 120.323 120.400 0.040 0.000 2.116 49 D HA -0.139 4.500 4.640 -0.001 0.000 0.193 49 D C 2.419 178.738 176.300 0.033 0.000 0.998 49 D CA 2.034 56.053 54.000 0.030 0.000 0.836 49 D CB -0.437 40.378 40.800 0.025 0.000 0.951 49 D HN 0.597 nan 8.370 nan 0.000 0.449 50 S N 0.250 115.978 115.700 0.047 0.000 2.428 50 S HA 0.000 4.469 4.470 -0.001 0.000 0.230 50 S C 2.296 176.955 174.600 0.097 0.000 1.014 50 S CA 0.206 58.441 58.200 0.058 0.000 0.957 50 S CB -0.287 62.951 63.200 0.064 0.000 0.784 50 S HN 0.208 nan 8.310 nan 0.000 0.499 51 L N 0.612 121.904 121.223 0.115 0.000 2.072 51 L HA 0.046 4.386 4.340 -0.001 0.000 0.205 51 L C 2.395 179.340 176.870 0.125 0.000 1.079 51 L CA 1.101 56.051 54.840 0.185 0.000 0.752 51 L CB -0.441 41.710 42.059 0.154 0.000 0.906 51 L HN 0.293 nan 8.230 nan 0.000 0.436 52 I N -0.476 120.127 120.570 0.055 0.000 2.163 52 I HA -0.277 3.892 4.170 -0.001 0.000 0.240 52 I C 2.762 178.835 176.117 -0.074 0.000 1.081 52 I CA 1.564 62.864 61.300 0.000 0.000 1.353 52 I CB -0.271 37.732 38.000 0.006 0.000 1.054 52 I HN 0.291 nan 8.210 nan 0.000 0.407 53 S N 0.710 116.376 115.700 -0.056 0.000 2.399 53 S HA -0.101 4.368 4.470 -0.001 0.000 0.231 53 S C 2.096 176.591 174.600 -0.176 0.000 1.022 53 S CA 1.061 59.209 58.200 -0.086 0.000 0.983 53 S CB -1.186 61.991 63.200 -0.038 0.000 0.803 53 S HN 0.499 nan 8.310 nan 0.000 0.480 54 G N 1.408 110.088 108.800 -0.200 0.000 2.394 54 G HA2 0.189 4.149 3.960 -0.001 0.000 0.215 54 G HA3 0.189 4.149 3.960 -0.001 0.000 0.215 54 G C 1.680 175.959 174.900 -1.034 0.000 1.165 54 G CA 0.592 45.411 45.100 -0.468 0.000 0.784 54 G HN 0.740 nan 8.290 nan 0.000 0.535 55 A N 1.268 123.605 122.820 -0.806 0.000 1.902 55 A HA 0.242 4.561 4.320 -0.001 0.000 0.217 55 A C 2.800 180.066 177.584 -0.530 0.000 1.181 55 A CA 2.261 53.914 52.037 -0.639 0.000 0.623 55 A CB -0.787 18.125 19.000 -0.146 0.000 0.818 55 A HN 0.743 nan 8.150 nan 0.000 0.443 56 A N -1.006 121.524 122.820 -0.484 0.000 1.865 56 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 56 A C 2.153 179.184 177.584 -0.921 0.000 1.191 56 A CA 2.135 53.761 52.037 -0.685 0.000 0.623 56 A CB -0.593 18.128 19.000 -0.465 0.000 0.826 56 A HN 0.509 nan 8.150 nan 0.000 0.444 57 Q N -0.469 119.022 119.800 -0.514 0.000 2.226 57 Q HA 0.011 4.350 4.340 -0.001 0.000 0.204 57 Q C 1.979 177.800 176.000 -0.299 0.000 0.975 57 Q CA 1.671 57.308 55.803 -0.277 0.000 0.866 57 Q CB -0.534 28.114 28.738 -0.149 0.000 0.915 57 Q HN 0.608 nan 8.270 nan 0.000 0.440 58 A N -0.995 121.575 122.820 -0.417 0.000 1.969 58 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 58 A C 2.136 179.586 177.584 -0.224 0.000 1.169 58 A CA 1.470 53.330 52.037 -0.295 0.000 0.635 58 A CB -0.478 18.314 19.000 -0.346 0.000 0.810 58 A HN 0.258 nan 8.150 nan 0.000 0.445 59 V N -1.265 118.457 119.914 -0.320 0.000 2.346 59 V HA -0.203 3.917 4.120 -0.001 0.000 0.244 59 V C 2.355 178.391 176.094 -0.098 0.000 1.037 59 V CA 1.588 63.781 62.300 -0.179 0.000 1.029 59 V CB -1.144 30.469 31.823 -0.351 0.000 0.663 59 V HN 0.617 nan 8.190 nan 0.000 0.454 60 Y N 1.174 121.372 120.300 -0.169 0.000 2.207 60 Y HA -0.198 4.351 4.550 -0.002 0.000 0.287 60 Y C 2.329 178.129 175.900 -0.167 0.000 1.156 60 Y CA 1.235 59.219 58.100 -0.193 0.000 1.182 60 Y CB -1.433 36.918 38.460 -0.182 0.000 0.979 60 Y HN 0.395 nan 8.280 nan 0.000 0.521 61 N N -0.439 118.253 118.700 -0.014 0.000 2.216 61 N HA -0.144 4.595 4.740 -0.001 0.000 0.183 61 N C 1.794 177.219 175.510 -0.143 0.000 1.017 61 N CA 0.779 53.788 53.050 -0.067 0.000 0.861 61 N CB -0.072 38.371 38.487 -0.074 0.000 0.986 61 N HN 0.097 nan 8.380 nan 0.000 0.428 62 K N 0.607 120.862 120.400 -0.241 0.000 2.116 62 K HA 0.031 4.350 4.320 -0.001 0.000 0.203 62 K C -0.487 175.678 176.600 -0.726 0.000 1.052 62 K CA 1.017 56.993 56.287 -0.518 0.000 0.952 62 K CB 0.183 32.257 32.500 -0.710 0.000 0.729 62 K HN 0.025 nan 8.250 nan 0.000 0.446 63 F N 0.601 120.474 119.950 -0.127 0.000 2.531 63 F HA 0.348 4.874 4.527 -0.000 0.000 0.333 63 F C -1.988 173.578 175.800 -0.389 0.000 1.292 63 F CA -2.550 55.289 58.000 -0.268 0.000 1.184 63 F CB 1.517 40.231 39.000 -0.476 0.000 1.426 63 F HN -0.046 nan 8.300 nan 0.000 0.559 64 P HA -0.270 nan 4.420 nan 0.000 0.217 64 P C 1.613 178.864 177.300 -0.080 0.000 1.148 64 P CA 1.718 64.783 63.100 -0.058 0.000 0.834 64 P CB -0.263 31.436 31.700 -0.001 0.000 0.783 65 Y N -0.324 119.968 120.300 -0.013 0.000 2.333 65 Y HA -0.153 4.396 4.550 -0.002 0.000 0.290 65 Y C 1.993 177.763 175.900 -0.217 0.000 1.144 65 Y CA 1.487 59.526 58.100 -0.101 0.000 1.228 65 Y CB -2.526 35.896 38.460 -0.062 0.000 0.985 65 Y HN -0.015 nan 8.280 nan 0.000 0.542 66 T N -2.549 111.664 114.554 -0.569 0.000 3.051 66 T HA -0.126 4.223 4.350 -0.001 0.000 0.269 66 T C 1.329 175.841 174.700 -0.314 0.000 1.127 66 T CA 1.270 63.088 62.100 -0.470 0.000 1.107 66 T CB -0.917 67.497 68.868 -0.757 0.000 0.898 66 T HN 0.629 nan 8.240 nan 0.000 0.517 67 T N -2.541 111.833 114.554 -0.300 0.000 3.085 67 T HA 0.376 4.725 4.350 -0.001 0.000 0.264 67 T C 1.452 176.031 174.700 -0.200 0.000 1.019 67 T CA -0.436 61.479 62.100 -0.309 0.000 0.910 67 T CB 0.231 68.865 68.868 -0.391 0.000 1.059 67 T HN 0.419 nan 8.240 nan 0.000 0.542 68 Q N 0.073 119.773 119.800 -0.167 0.000 2.586 68 Q HA 0.441 4.780 4.340 -0.001 0.000 0.243 68 Q C 0.389 176.315 176.000 -0.123 0.000 0.846 68 Q CA -0.004 55.728 55.803 -0.118 0.000 0.959 68 Q CB 0.396 29.087 28.738 -0.078 0.000 1.227 68 Q HN 0.432 nan 8.270 nan 0.000 0.611 69 M N 2.478 121.950 119.600 -0.213 0.000 2.238 69 M HA 0.046 4.525 4.480 -0.001 0.000 0.350 69 M C -0.175 176.070 176.300 -0.091 0.000 1.321 69 M CA 0.435 55.582 55.300 -0.255 0.000 1.097 69 M CB 0.487 32.696 32.600 -0.651 0.000 1.713 69 M HN 0.096 nan 8.290 nan 0.000 0.455 70 Q N 1.979 121.790 119.800 0.018 0.000 2.299 70 Q HA 0.669 5.008 4.340 -0.001 0.000 0.246 70 Q C 0.242 176.384 176.000 0.236 0.000 0.935 70 Q CA -0.075 55.788 55.803 0.099 0.000 0.887 70 Q CB 1.524 30.297 28.738 0.059 0.000 1.223 70 Q HN 0.959 nan 8.270 nan 0.000 0.439 71 G N 1.719 110.665 108.800 0.243 0.000 2.301 71 G HA2 0.047 4.006 3.960 -0.001 0.000 0.290 71 G HA3 0.047 4.006 3.960 -0.001 0.000 0.290 71 G C -2.431 172.572 174.900 0.172 0.000 1.669 71 G CA -0.750 44.502 45.100 0.254 0.000 0.945 71 G HN 0.320 nan 8.290 nan 0.000 0.710 72 P HA -0.116 nan 4.420 nan 0.000 0.220 72 P C 1.188 178.512 177.300 0.041 0.000 1.148 72 P CA 1.491 64.635 63.100 0.073 0.000 0.803 72 P CB -0.128 31.623 31.700 0.086 0.000 0.782 73 N N -2.361 116.304 118.700 -0.059 0.000 2.467 73 N HA -0.071 4.668 4.740 -0.001 0.000 0.184 73 N C 0.229 175.643 175.510 -0.159 0.000 1.106 73 N CA -0.031 52.952 53.050 -0.111 0.000 0.892 73 N CB -0.416 37.957 38.487 -0.190 0.000 0.969 73 N HN 0.119 nan 8.380 nan 0.000 0.454 74 Y N 0.155 120.527 120.300 0.119 0.000 2.545 74 Y HA 0.604 5.153 4.550 -0.001 0.000 0.324 74 Y C 0.460 176.314 175.900 -0.077 0.000 1.220 74 Y CA -1.601 56.494 58.100 -0.009 0.000 1.290 74 Y CB 1.052 39.519 38.460 0.010 0.000 1.355 74 Y HN -0.043 nan 8.280 nan 0.000 0.516 75 A N -0.089 122.742 122.820 0.018 0.000 2.911 75 A HA 0.595 4.914 4.320 -0.001 0.000 0.304 75 A C 1.095 178.572 177.584 -0.179 0.000 1.144 75 A CA 0.237 52.211 52.037 -0.106 0.000 0.988 75 A CB -1.027 17.867 19.000 -0.176 0.000 1.141 75 A HN 0.767 nan 8.150 nan 0.000 0.552 76 A N 0.215 122.984 122.820 -0.085 0.000 2.067 76 A HA 0.226 4.546 4.320 -0.001 0.000 0.217 76 A C 0.868 178.394 177.584 -0.097 0.000 1.156 76 A CA 1.133 53.105 52.037 -0.109 0.000 0.683 76 A CB -0.163 18.803 19.000 -0.056 0.000 0.808 76 A HN 0.626 nan 8.150 nan 0.000 0.455 77 D N -3.069 117.290 120.400 -0.067 0.000 2.467 77 D HA 0.351 4.990 4.640 -0.001 0.000 0.245 77 D C 0.632 176.894 176.300 -0.063 0.000 1.038 77 D CA -0.699 53.269 54.000 -0.055 0.000 1.038 77 D CB 0.415 41.202 40.800 -0.022 0.000 1.278 77 D HN -0.137 nan 8.370 nan 0.000 0.564 78 Q N -0.109 119.661 119.800 -0.049 0.000 2.084 78 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 78 Q C 2.024 178.006 176.000 -0.030 0.000 0.978 78 Q CA 1.894 57.671 55.803 -0.043 0.000 0.844 78 Q CB -0.215 28.505 28.738 -0.031 0.000 0.898 78 Q HN 0.589 nan 8.270 nan 0.000 0.426 79 R N -0.887 119.601 120.500 -0.020 0.000 2.091 79 R HA -0.124 4.215 4.340 -0.001 0.000 0.238 79 R C 1.998 178.291 176.300 -0.011 0.000 1.136 79 R CA 1.731 57.824 56.100 -0.011 0.000 0.959 79 R CB -0.802 29.497 30.300 -0.002 0.000 0.856 79 R HN 0.396 nan 8.270 nan 0.000 0.437 80 G N 0.786 109.578 108.800 -0.012 0.000 2.403 80 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 80 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 80 G C 1.396 176.290 174.900 -0.011 0.000 1.154 80 G CA 0.477 45.573 45.100 -0.007 0.000 0.784 80 G HN 0.314 nan 8.290 nan 0.000 0.538 81 K N 0.133 120.512 120.400 -0.034 0.000 2.097 81 K HA -0.063 4.256 4.320 -0.001 0.000 0.206 81 K C 2.078 178.693 176.600 0.026 0.000 1.049 81 K CA 1.290 57.578 56.287 0.002 0.000 0.933 81 K CB -0.020 32.445 32.500 -0.059 0.000 0.717 81 K HN 0.105 nan 8.250 nan 0.000 0.442 82 D N 0.552 120.949 120.400 -0.005 0.000 2.117 82 D HA -0.115 4.524 4.640 -0.001 0.000 0.198 82 D C 1.750 178.033 176.300 -0.030 0.000 0.982 82 D CA 1.007 54.998 54.000 -0.016 0.000 0.828 82 D CB 0.099 40.887 40.800 -0.020 0.000 0.967 82 D HN 0.041 nan 8.370 nan 0.000 0.464 83 K N 0.308 120.694 120.400 -0.022 0.000 2.057 83 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 83 K C 2.306 178.895 176.600 -0.018 0.000 1.049 83 K CA 0.425 56.694 56.287 -0.031 0.000 0.931 83 K CB -0.792 31.701 32.500 -0.012 0.000 0.714 83 K HN 0.216 nan 8.250 nan 0.000 0.440 84 C N 0.956 120.264 119.300 0.013 0.000 2.432 84 C HA -0.060 4.399 4.460 -0.001 0.000 0.277 84 C C 2.885 177.864 174.990 -0.019 0.000 1.249 84 C CA 1.162 60.190 59.018 0.018 0.000 1.725 84 C CB -0.908 26.855 27.740 0.038 0.000 2.028 84 C HN 0.537 nan 8.230 nan 0.000 0.477 85 A N 0.385 123.189 122.820 -0.026 0.000 1.902 85 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 85 A C 2.390 179.921 177.584 -0.087 0.000 1.181 85 A CA 1.842 53.848 52.037 -0.051 0.000 0.623 85 A CB -0.816 18.165 19.000 -0.032 0.000 0.818 85 A HN 0.741 nan 8.150 nan 0.000 0.443 86 R N -0.305 120.110 120.500 -0.142 0.000 2.083 86 R HA -0.194 4.146 4.340 -0.001 0.000 0.237 86 R C 1.441 177.443 176.300 -0.498 0.000 1.137 86 R CA 2.062 57.969 56.100 -0.322 0.000 0.951 86 R CB -0.486 29.610 30.300 -0.342 0.000 0.851 86 R HN 0.434 nan 8.270 nan 0.000 0.434 87 D N 0.450 120.698 120.400 -0.253 0.000 2.123 87 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 87 D C 1.923 178.369 176.300 0.242 0.000 0.992 87 D CA 1.302 55.299 54.000 -0.004 0.000 0.833 87 D CB -0.162 40.834 40.800 0.325 0.000 0.954 87 D HN 0.342 nan 8.370 nan 0.000 0.455 88 I N 0.540 121.213 120.570 0.172 0.000 2.394 88 I HA -0.113 4.056 4.170 -0.001 0.000 0.251 88 I C 2.452 178.674 176.117 0.175 0.000 1.136 88 I CA 1.095 62.514 61.300 0.198 0.000 1.425 88 I CB -0.277 37.747 38.000 0.041 0.000 1.079 88 I HN 0.015 nan 8.210 nan 0.000 0.425 89 G N -0.001 108.834 108.800 0.059 0.000 2.422 89 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 89 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 89 G C 1.482 176.483 174.900 0.169 0.000 1.140 89 G CA 0.457 45.595 45.100 0.064 0.000 0.775 89 G HN 0.215 nan 8.290 nan 0.000 0.545 90 Y N -0.047 120.292 120.300 0.065 0.000 2.145 90 Y HA -0.051 4.498 4.550 -0.001 0.000 0.286 90 Y C 2.578 178.457 175.900 -0.034 0.000 1.145 90 Y CA 0.193 58.282 58.100 -0.018 0.000 1.148 90 Y CB -1.116 37.316 38.460 -0.046 0.000 0.981 90 Y HN 0.282 nan 8.280 nan 0.000 0.507 91 Y N -0.966 119.446 120.300 0.186 0.000 2.181 91 Y HA -0.225 4.324 4.550 -0.001 0.000 0.288 91 Y C 2.445 178.391 175.900 0.075 0.000 1.146 91 Y CA 1.296 59.469 58.100 0.123 0.000 1.164 91 Y CB -0.625 37.922 38.460 0.146 0.000 0.982 91 Y HN 0.079 nan 8.280 nan 0.000 0.515 92 L N 0.369 121.725 121.223 0.221 0.000 2.056 92 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 92 L C 2.474 179.346 176.870 0.004 0.000 1.078 92 L CA 1.672 56.586 54.840 0.123 0.000 0.749 92 L CB -0.657 41.469 42.059 0.111 0.000 0.901 92 L HN 0.070 nan 8.230 nan 0.000 0.433 93 R N -1.258 119.202 120.500 -0.066 0.000 2.105 93 R HA -0.172 4.168 4.340 -0.001 0.000 0.239 93 R C 2.061 178.021 176.300 -0.566 0.000 1.135 93 R CA 1.721 57.636 56.100 -0.308 0.000 0.967 93 R CB -0.113 30.006 30.300 -0.302 0.000 0.861 93 R HN 0.292 nan 8.270 nan 0.000 0.442 94 M N -0.114 119.296 119.600 -0.316 0.000 2.175 94 M HA -0.105 4.375 4.480 -0.001 0.000 0.264 94 M C 2.246 178.488 176.300 -0.097 0.000 1.063 94 M CA 1.124 56.301 55.300 -0.205 0.000 1.119 94 M CB -0.644 31.917 32.600 -0.064 0.000 1.377 94 M HN 0.068 nan 8.290 nan 0.000 0.415 95 V N 0.726 120.625 119.914 -0.025 0.000 2.343 95 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 95 V C 2.669 178.763 176.094 0.000 0.000 1.051 95 V CA 2.262 64.582 62.300 0.033 0.000 1.036 95 V CB -1.389 30.516 31.823 0.136 0.000 0.654 95 V HN 0.625 nan 8.190 nan 0.000 0.451 96 T N -2.653 111.889 114.554 -0.021 0.000 2.867 96 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 96 T C 1.885 176.654 174.700 0.114 0.000 1.057 96 T CA 1.308 63.427 62.100 0.032 0.000 1.136 96 T CB -0.472 68.411 68.868 0.025 0.000 0.874 96 T HN 0.377 nan 8.240 nan 0.000 0.466 97 Y N 1.167 121.450 120.300 -0.028 0.000 2.181 97 Y HA 0.028 4.578 4.550 -0.001 0.000 0.288 97 Y C 3.188 179.009 175.900 -0.132 0.000 1.146 97 Y CA -0.762 57.312 58.100 -0.044 0.000 1.164 97 Y CB -1.385 37.072 38.460 -0.004 0.000 0.982 97 Y HN 0.352 nan 8.280 nan 0.000 0.515 98 C N -0.336 118.904 119.300 -0.100 0.000 2.429 98 C HA -0.157 4.302 4.460 -0.001 0.000 0.277 98 C C 2.925 177.671 174.990 -0.408 0.000 1.262 98 C CA 0.634 59.353 59.018 -0.498 0.000 1.733 98 C CB -1.449 25.606 27.740 -1.143 0.000 2.010 98 C HN 0.462 nan 8.230 nan 0.000 0.483 99 L N 0.064 121.207 121.223 -0.133 0.000 2.093 99 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 99 L C 2.399 179.315 176.870 0.078 0.000 1.085 99 L CA 1.424 56.338 54.840 0.124 0.000 0.755 99 L CB -0.398 41.752 42.059 0.151 0.000 0.904 99 L HN 0.359 nan 8.230 nan 0.000 0.435 100 I N -0.553 120.049 120.570 0.053 0.000 2.286 100 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 100 I C 2.573 178.702 176.117 0.020 0.000 1.104 100 I CA 1.100 62.431 61.300 0.052 0.000 1.397 100 I CB -0.226 37.816 38.000 0.070 0.000 1.072 100 I HN 0.176 nan 8.210 nan 0.000 0.417 101 A N -0.044 122.767 122.820 -0.016 0.000 2.072 101 A HA 0.200 4.519 4.320 -0.001 0.000 0.216 101 A C 1.854 179.413 177.584 -0.042 0.000 1.156 101 A CA 0.966 52.977 52.037 -0.043 0.000 0.701 101 A CB -0.486 18.468 19.000 -0.076 0.000 0.816 101 A HN 0.555 nan 8.150 nan 0.000 0.458 102 G N -2.548 106.244 108.800 -0.014 0.000 2.137 102 G HA2 0.224 4.184 3.960 -0.001 0.000 0.237 102 G HA3 0.224 4.184 3.960 -0.001 0.000 0.237 102 G C 0.571 175.501 174.900 0.050 0.000 1.002 102 G CA 0.357 45.481 45.100 0.039 0.000 0.702 102 G HN 1.821 nan 8.290 nan 0.000 0.515 103 G N -2.353 106.422 108.800 -0.041 0.000 2.608 103 G HA2 0.700 4.660 3.960 -0.001 0.000 0.291 103 G HA3 0.700 4.660 3.960 -0.001 0.000 0.291 103 G C 0.641 175.388 174.900 -0.255 0.000 1.425 103 G CA 0.853 45.919 45.100 -0.057 0.000 0.787 103 G HN 1.220 nan 8.290 nan 0.000 0.484 104 T N -2.187 112.228 114.554 -0.230 0.000 3.085 104 T HA 0.147 4.497 4.350 -0.001 0.000 0.263 104 T C 2.394 176.962 174.700 -0.220 0.000 1.127 104 T CA 1.689 63.583 62.100 -0.344 0.000 1.103 104 T CB -0.144 68.329 68.868 -0.659 0.000 0.921 104 T HN 1.175 nan 8.240 nan 0.000 0.510 105 G N 3.038 111.728 108.800 -0.184 0.000 2.624 105 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.221 105 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.221 105 G C -0.499 174.266 174.900 -0.226 0.000 1.169 105 G CA 1.135 46.132 45.100 -0.172 0.000 0.771 105 G HN 0.481 nan 8.290 nan 0.000 0.598 106 P HA -0.102 nan 4.420 nan 0.000 0.215 106 P C 2.050 179.263 177.300 -0.146 0.000 1.153 106 P CA 1.274 64.253 63.100 -0.202 0.000 0.853 106 P CB -0.143 31.595 31.700 0.063 0.000 0.788 107 M N -0.860 118.703 119.600 -0.062 0.000 2.200 107 M HA -0.132 4.347 4.480 -0.001 0.000 0.265 107 M C 1.284 177.579 176.300 -0.009 0.000 1.066 107 M CA 1.784 57.085 55.300 0.002 0.000 1.127 107 M CB -0.374 32.265 32.600 0.064 0.000 1.379 107 M HN -0.183 nan 8.290 nan 0.000 0.420 108 D N 0.175 120.567 120.400 -0.013 0.000 2.097 108 D HA -0.218 4.421 4.640 -0.001 0.000 0.195 108 D C 1.766 178.015 176.300 -0.085 0.000 0.989 108 D CA 1.596 55.599 54.000 0.004 0.000 0.827 108 D CB -0.257 40.547 40.800 0.006 0.000 0.966 108 D HN 0.517 nan 8.370 nan 0.000 0.456 109 E N -0.700 119.368 120.200 -0.221 0.000 2.072 109 E HA -0.145 4.204 4.350 -0.001 0.000 0.190 109 E C 1.476 177.956 176.600 -0.201 0.000 0.982 109 E CA 0.885 57.102 56.400 -0.304 0.000 0.803 109 E CB 0.017 29.372 29.700 -0.576 0.000 0.755 109 E HN 0.270 nan 8.360 nan 0.000 0.453 110 Y N -0.868 119.405 120.300 -0.045 0.000 2.497 110 Y HA 0.249 4.798 4.550 -0.001 0.000 0.265 110 Y C 1.676 177.504 175.900 -0.120 0.000 1.111 110 Y CA 0.161 58.215 58.100 -0.076 0.000 1.288 110 Y CB 0.183 38.604 38.460 -0.065 0.000 1.082 110 Y HN 0.107 nan 8.280 nan 0.000 0.536 111 L N -1.752 119.475 121.223 0.007 0.000 2.678 111 L HA 0.222 4.562 4.340 -0.001 0.000 0.211 111 L C 1.704 178.517 176.870 -0.094 0.000 1.043 111 L CA 0.442 55.221 54.840 -0.102 0.000 0.881 111 L CB 0.001 41.925 42.059 -0.224 0.000 1.361 111 L HN -0.092 nan 8.230 nan 0.000 0.484 112 I N 1.251 121.790 120.570 -0.052 0.000 2.439 112 I HA -0.070 4.099 4.170 -0.001 0.000 0.251 112 I C 1.179 177.281 176.117 -0.025 0.000 1.139 112 I CA 0.555 61.837 61.300 -0.030 0.000 1.438 112 I CB -0.419 37.586 38.000 0.008 0.000 1.085 112 I HN 0.234 nan 8.210 nan 0.000 0.427 113 A N 1.316 124.123 122.820 -0.021 0.000 2.444 113 A HA 0.417 4.736 4.320 -0.001 0.000 0.287 113 A C 1.261 178.838 177.584 -0.011 0.000 1.195 113 A CA 0.703 52.730 52.037 -0.016 0.000 0.858 113 A CB -0.618 18.371 19.000 -0.018 0.000 1.117 113 A HN 0.698 nan 8.150 nan 0.000 0.521 114 G N 2.135 110.929 108.800 -0.009 0.000 2.176 114 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.232 114 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.232 114 G C 0.859 175.760 174.900 0.001 0.000 0.986 114 G CA 0.470 45.570 45.100 -0.001 0.000 0.643 114 G HN 1.102 nan 8.290 nan 0.000 0.522 115 I N 2.270 122.832 120.570 -0.014 0.000 2.361 115 I HA -0.053 4.116 4.170 -0.001 0.000 0.251 115 I C 2.432 178.543 176.117 -0.009 0.000 1.133 115 I CA 2.531 63.819 61.300 -0.021 0.000 1.413 115 I CB -0.117 37.858 38.000 -0.042 0.000 1.073 115 I HN 0.427 nan 8.210 nan 0.000 0.424 116 D N -0.140 120.253 120.400 -0.011 0.000 2.117 116 D HA -0.234 4.405 4.640 -0.001 0.000 0.198 116 D C 1.792 178.091 176.300 -0.002 0.000 0.982 116 D CA 1.331 55.324 54.000 -0.012 0.000 0.828 116 D CB -0.798 39.992 40.800 -0.017 0.000 0.967 116 D HN 0.490 nan 8.370 nan 0.000 0.464 117 E N 0.185 120.388 120.200 0.005 0.000 2.106 117 E HA -0.068 4.281 4.350 -0.001 0.000 0.192 117 E C 2.409 179.031 176.600 0.037 0.000 0.984 117 E CA 0.450 56.855 56.400 0.008 0.000 0.806 117 E CB -0.032 29.674 29.700 0.009 0.000 0.750 117 E HN 0.346 nan 8.360 nan 0.000 0.458 118 I N 1.513 122.132 120.570 0.081 0.000 2.202 118 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 118 I C 1.972 178.216 176.117 0.211 0.000 1.091 118 I CA 0.755 62.174 61.300 0.199 0.000 1.368 118 I CB -0.167 37.929 38.000 0.160 0.000 1.058 118 I HN 0.043 nan 8.210 nan 0.000 0.410 119 N N 0.473 119.228 118.700 0.092 0.000 2.166 119 N HA -0.169 4.571 4.740 -0.001 0.000 0.186 119 N C 1.901 177.429 175.510 0.029 0.000 1.019 119 N CA 0.996 54.082 53.050 0.060 0.000 0.856 119 N CB -0.350 38.131 38.487 -0.009 0.000 0.993 119 N HN 0.295 nan 8.380 nan 0.000 0.426 120 R N 0.514 121.016 120.500 0.003 0.000 2.062 120 R HA -0.019 4.321 4.340 -0.001 0.000 0.231 120 R C 1.665 177.931 176.300 -0.056 0.000 1.136 120 R CA 1.453 57.534 56.100 -0.032 0.000 0.948 120 R CB -0.377 29.901 30.300 -0.037 0.000 0.845 120 R HN 0.155 nan 8.270 nan 0.000 0.430 121 T N 0.430 114.933 114.554 -0.086 0.000 2.708 121 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 121 T C 1.188 175.673 174.700 -0.357 0.000 1.037 121 T CA 1.430 63.379 62.100 -0.252 0.000 1.146 121 T CB -0.210 68.436 68.868 -0.370 0.000 0.865 121 T HN 0.172 nan 8.240 nan 0.000 0.435 122 F N 0.930 120.874 119.950 -0.010 0.000 2.732 122 F HA 0.307 4.834 4.527 -0.001 0.000 0.303 122 F C 0.931 176.716 175.800 -0.025 0.000 1.110 122 F CA -0.386 57.612 58.000 -0.004 0.000 1.355 122 F CB -0.435 38.578 39.000 0.023 0.000 1.081 122 F HN 0.100 nan 8.300 nan 0.000 0.565 123 E N 1.172 121.408 120.200 0.060 0.000 2.297 123 E HA -0.218 4.131 4.350 -0.001 0.000 0.228 123 E C -0.810 175.753 176.600 -0.062 0.000 1.213 123 E CA 0.016 56.405 56.400 -0.018 0.000 0.712 123 E CB -1.386 28.295 29.700 -0.032 0.000 1.202 123 E HN 0.347 nan 8.360 nan 0.000 0.376 124 L N 0.609 121.802 121.223 -0.050 0.000 2.282 124 L HA 0.346 4.686 4.340 -0.001 0.000 0.288 124 L C 0.629 177.223 176.870 -0.459 0.000 1.033 124 L CA -0.572 54.175 54.840 -0.155 0.000 0.807 124 L CB 1.789 43.976 42.059 0.213 0.000 1.209 124 L HN -0.007 nan 8.230 nan 0.000 0.423 125 S N 3.552 118.481 115.700 -1.285 0.000 2.505 125 S HA 0.271 4.740 4.470 -0.001 0.000 0.276 125 S C -1.583 172.677 174.600 -0.566 0.000 1.274 125 S CA -1.224 56.333 58.200 -1.073 0.000 1.053 125 S CB 1.076 63.277 63.200 -1.665 0.000 0.919 125 S HN 0.385 nan 8.310 nan 0.000 0.490 126 P HA -0.033 nan 4.420 nan 0.000 0.220 126 P C 1.278 178.581 177.300 0.004 0.000 1.148 126 P CA 0.839 63.934 63.100 -0.007 0.000 0.803 126 P CB 0.062 31.741 31.700 -0.034 0.000 0.782 127 S N -1.595 114.017 115.700 -0.146 0.000 2.399 127 S HA -0.148 4.321 4.470 -0.001 0.000 0.231 127 S C 1.457 176.057 174.600 -0.001 0.000 1.022 127 S CA 0.883 59.052 58.200 -0.052 0.000 0.983 127 S CB -0.897 62.259 63.200 -0.073 0.000 0.803 127 S HN 0.233 nan 8.310 nan 0.000 0.480 128 W N 0.981 122.068 121.300 -0.355 0.000 2.355 128 W HA -0.004 4.655 4.660 -0.001 0.000 0.309 128 W C 1.915 178.225 176.519 -0.349 0.000 1.206 128 W CA 0.179 57.240 57.345 -0.472 0.000 1.284 128 W CB -1.580 27.506 29.460 -0.623 0.000 1.145 128 W HN 0.415 nan 8.180 nan 0.000 0.502 129 Y N -0.288 120.058 120.300 0.076 0.000 2.314 129 Y HA -0.071 4.478 4.550 -0.001 0.000 0.293 129 Y C 2.439 178.264 175.900 -0.125 0.000 1.129 129 Y CA 0.973 59.002 58.100 -0.118 0.000 1.201 129 Y CB -1.109 37.196 38.460 -0.260 0.000 0.999 129 Y HN -0.183 nan 8.280 nan 0.000 0.541 130 I N -0.133 120.501 120.570 0.107 0.000 2.286 130 I HA -0.259 3.911 4.170 -0.001 0.000 0.248 130 I C 2.422 178.598 176.117 0.098 0.000 1.115 130 I CA 1.492 62.842 61.300 0.083 0.000 1.392 130 I CB -0.140 37.918 38.000 0.098 0.000 1.065 130 I HN 0.138 nan 8.210 nan 0.000 0.418 131 E N 1.263 121.554 120.200 0.152 0.000 2.077 131 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 131 E C 2.135 178.787 176.600 0.086 0.000 0.989 131 E CA 1.626 58.119 56.400 0.155 0.000 0.800 131 E CB -0.188 29.682 29.700 0.284 0.000 0.746 131 E HN 0.419 nan 8.360 nan 0.000 0.452 132 A N 0.316 123.152 122.820 0.026 0.000 1.933 132 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 132 A C 2.288 179.912 177.584 0.066 0.000 1.175 132 A CA 1.394 53.426 52.037 -0.008 0.000 0.628 132 A CB -0.687 18.258 19.000 -0.091 0.000 0.814 132 A HN 0.335 nan 8.150 nan 0.000 0.444 133 L N -0.986 120.260 121.223 0.038 0.000 2.093 133 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 133 L C 2.555 179.478 176.870 0.087 0.000 1.085 133 L CA 1.549 56.428 54.840 0.065 0.000 0.755 133 L CB -0.396 41.687 42.059 0.041 0.000 0.904 133 L HN 0.331 nan 8.230 nan 0.000 0.435 134 K N -0.826 119.622 120.400 0.081 0.000 2.097 134 K HA -0.227 4.093 4.320 -0.001 0.000 0.206 134 K C 2.113 178.740 176.600 0.044 0.000 1.049 134 K CA 1.544 57.866 56.287 0.059 0.000 0.933 134 K CB -0.243 32.294 32.500 0.061 0.000 0.717 134 K HN 0.180 nan 8.250 nan 0.000 0.442 135 Y N 1.502 121.788 120.300 -0.024 0.000 2.114 135 Y HA -0.214 4.335 4.550 -0.002 0.000 0.284 135 Y C 1.850 177.723 175.900 -0.045 0.000 1.143 135 Y CA 1.454 59.528 58.100 -0.042 0.000 1.135 135 Y CB -0.174 38.256 38.460 -0.050 0.000 0.980 135 Y HN -0.077 nan 8.280 nan 0.000 0.499 136 I N 0.543 121.173 120.570 0.101 0.000 2.208 136 I HA -0.359 3.810 4.170 -0.001 0.000 0.245 136 I C 2.541 178.595 176.117 -0.104 0.000 1.097 136 I CA 1.943 63.268 61.300 0.042 0.000 1.363 136 I CB -0.443 37.654 38.000 0.162 0.000 1.051 136 I HN 0.180 nan 8.210 nan 0.000 0.413 137 K N 0.968 121.329 120.400 -0.065 0.000 2.152 137 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 137 K C 1.888 178.235 176.600 -0.423 0.000 1.048 137 K CA 1.558 57.769 56.287 -0.127 0.000 0.933 137 K CB -0.074 32.420 32.500 -0.010 0.000 0.721 137 K HN 0.357 nan 8.250 nan 0.000 0.447 138 A N -0.015 122.583 122.820 -0.370 0.000 2.238 138 A HA 0.089 4.408 4.320 -0.001 0.000 0.210 138 A C 0.988 178.296 177.584 -0.461 0.000 1.179 138 A CA 0.365 52.177 52.037 -0.376 0.000 0.827 138 A CB 0.102 18.939 19.000 -0.271 0.000 0.856 138 A HN 0.319 nan 8.150 nan 0.000 0.488 139 N N -0.805 117.562 118.700 -0.555 0.000 2.143 139 N HA 0.006 4.745 4.740 -0.001 0.000 0.222 139 N C 0.711 176.084 175.510 -0.228 0.000 1.264 139 N CA 0.484 53.276 53.050 -0.431 0.000 0.897 139 N CB 0.165 38.278 38.487 -0.623 0.000 1.092 139 N HN 0.767 nan 8.380 nan 0.000 0.516 140 H N 0.003 119.021 119.070 -0.087 0.000 2.521 140 H HA 0.184 4.739 4.556 -0.001 0.000 0.286 140 H C 1.449 176.764 175.328 -0.020 0.000 1.034 140 H CA 0.882 56.913 56.048 -0.029 0.000 1.278 140 H CB -0.593 29.169 29.762 -0.001 0.000 1.386 140 H HN 0.100 nan 8.280 nan 0.000 0.567 141 G N 0.352 109.263 108.800 0.185 0.000 2.225 141 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.267 141 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.267 141 G C -0.057 174.958 174.900 0.191 0.000 1.024 141 G CA 0.546 45.731 45.100 0.142 0.000 0.784 141 G HN 0.470 nan 8.290 nan 0.000 0.507 142 L N -0.010 121.419 121.223 0.343 0.000 2.431 142 L HA 0.785 5.124 4.340 -0.001 0.000 0.260 142 L C 0.962 177.887 176.870 0.092 0.000 1.098 142 L CA -0.076 54.814 54.840 0.083 0.000 0.800 142 L CB 1.651 43.600 42.059 -0.184 0.000 1.210 142 L HN 0.510 nan 8.230 nan 0.000 0.465 143 S N -0.914 114.806 115.700 0.033 0.000 2.688 143 S HA 0.873 5.342 4.470 -0.001 0.000 0.275 143 S C -0.175 174.432 174.600 0.011 0.000 1.175 143 S CA -0.222 57.998 58.200 0.032 0.000 0.818 143 S CB 1.387 64.605 63.200 0.029 0.000 1.157 143 S HN 1.278 nan 8.310 nan 0.000 0.482 144 G N 1.234 110.041 108.800 0.010 0.000 2.569 144 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.259 144 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.259 144 G C -0.007 174.890 174.900 -0.004 0.000 1.263 144 G CA 0.647 45.749 45.100 0.003 0.000 0.928 144 G HN 0.788 nan 8.290 nan 0.000 0.572 145 D N 0.369 120.766 120.400 -0.007 0.000 2.178 145 D HA 0.089 4.729 4.640 -0.001 0.000 0.202 145 D C 2.786 179.071 176.300 -0.025 0.000 0.974 145 D CA 2.055 56.047 54.000 -0.014 0.000 0.841 145 D CB -0.736 40.060 40.800 -0.007 0.000 0.953 145 D HN 0.852 nan 8.370 nan 0.000 0.478 146 A N 1.189 123.996 122.820 -0.022 0.000 1.917 146 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 146 A C 2.327 179.863 177.584 -0.081 0.000 1.182 146 A CA 2.389 54.403 52.037 -0.038 0.000 0.633 146 A CB -0.689 18.290 19.000 -0.034 0.000 0.819 146 A HN 0.256 nan 8.150 nan 0.000 0.448 147 A N -0.725 122.052 122.820 -0.072 0.000 1.929 147 A HA 0.078 4.398 4.320 -0.001 0.000 0.216 147 A C 2.202 179.763 177.584 -0.040 0.000 1.176 147 A CA 1.610 53.599 52.037 -0.080 0.000 0.628 147 A CB -0.816 18.205 19.000 0.034 0.000 0.816 147 A HN 0.416 nan 8.150 nan 0.000 0.444 148 V N -0.021 119.872 119.914 -0.034 0.000 2.343 148 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 148 V C 2.473 178.507 176.094 -0.101 0.000 1.051 148 V CA 2.223 64.496 62.300 -0.044 0.000 1.036 148 V CB -0.716 31.084 31.823 -0.039 0.000 0.654 148 V HN 0.673 nan 8.190 nan 0.000 0.451 149 E N 0.103 120.228 120.200 -0.125 0.000 2.046 149 E HA -0.170 4.179 4.350 -0.001 0.000 0.190 149 E C 2.342 178.761 176.600 -0.302 0.000 0.982 149 E CA 1.193 57.449 56.400 -0.240 0.000 0.800 149 E CB -0.169 29.447 29.700 -0.139 0.000 0.756 149 E HN 0.543 nan 8.360 nan 0.000 0.449 150 A N 1.578 124.329 122.820 -0.114 0.000 1.908 150 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 150 A C 1.895 179.487 177.584 0.014 0.000 1.181 150 A CA 1.733 53.763 52.037 -0.012 0.000 0.627 150 A CB -0.644 18.279 19.000 -0.128 0.000 0.818 150 A HN 0.227 nan 8.150 nan 0.000 0.445 151 N N 0.270 118.971 118.700 0.003 0.000 2.223 151 N HA -0.133 4.606 4.740 -0.001 0.000 0.185 151 N C 2.046 177.565 175.510 0.014 0.000 1.016 151 N CA 1.694 54.785 53.050 0.068 0.000 0.863 151 N CB -0.445 38.090 38.487 0.080 0.000 0.983 151 N HN 0.654 nan 8.380 nan 0.000 0.429 152 S N -0.390 115.239 115.700 -0.119 0.000 2.423 152 S HA -0.102 4.368 4.470 -0.001 0.000 0.231 152 S C 1.713 176.267 174.600 -0.077 0.000 1.014 152 S CA 0.630 58.738 58.200 -0.153 0.000 0.965 152 S CB -0.419 62.601 63.200 -0.300 0.000 0.785 152 S HN 0.264 nan 8.310 nan 0.000 0.495 153 Y N 1.370 121.724 120.300 0.090 0.000 2.365 153 Y HA 0.358 4.907 4.550 -0.001 0.000 0.293 153 Y C 2.119 178.138 175.900 0.198 0.000 1.119 153 Y CA -0.181 57.993 58.100 0.123 0.000 1.203 153 Y CB -0.592 37.913 38.460 0.074 0.000 1.026 153 Y HN 0.230 nan 8.280 nan 0.000 0.549 154 L N -0.527 120.868 121.223 0.286 0.000 2.072 154 L HA -0.162 4.177 4.340 -0.001 0.000 0.205 154 L C 1.842 178.833 176.870 0.201 0.000 1.079 154 L CA 1.240 56.223 54.840 0.238 0.000 0.752 154 L CB -0.325 41.849 42.059 0.192 0.000 0.906 154 L HN 0.052 nan 8.230 nan 0.000 0.436 155 D N -1.165 119.337 120.400 0.171 0.000 2.224 155 D HA -0.203 4.436 4.640 -0.001 0.000 0.205 155 D C 1.850 178.252 176.300 0.171 0.000 0.965 155 D CA 0.950 55.032 54.000 0.136 0.000 0.852 155 D CB 0.036 40.895 40.800 0.098 0.000 0.947 155 D HN 0.308 nan 8.370 nan 0.000 0.494 156 Y N 1.626 121.990 120.300 0.105 0.000 2.163 156 Y HA -0.130 4.420 4.550 -0.001 0.000 0.288 156 Y C 2.232 178.205 175.900 0.121 0.000 1.136 156 Y CA 1.701 59.868 58.100 0.112 0.000 1.147 156 Y CB -0.305 38.249 38.460 0.156 0.000 0.987 156 Y HN -0.063 nan 8.280 nan 0.000 0.509 157 A N 0.485 123.422 122.820 0.195 0.000 1.902 157 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 157 A C 2.296 179.918 177.584 0.064 0.000 1.181 157 A CA 1.955 54.076 52.037 0.139 0.000 0.623 157 A CB -1.165 18.026 19.000 0.319 0.000 0.818 157 A HN 0.585 nan 8.150 nan 0.000 0.443 158 I N 0.066 120.681 120.570 0.074 0.000 2.226 158 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 158 I C 2.189 178.310 176.117 0.006 0.000 1.100 158 I CA 1.186 62.514 61.300 0.047 0.000 1.374 158 I CB -0.376 37.660 38.000 0.060 0.000 1.057 158 I HN 0.370 nan 8.210 nan 0.000 0.413 159 N N 0.800 119.485 118.700 -0.026 0.000 2.244 159 N HA -0.103 4.636 4.740 -0.001 0.000 0.183 159 N C 1.848 177.292 175.510 -0.109 0.000 1.016 159 N CA 1.397 54.412 53.050 -0.058 0.000 0.866 159 N CB -0.032 38.420 38.487 -0.059 0.000 0.980 159 N HN 0.342 nan 8.380 nan 0.000 0.430 160 A N 0.704 123.418 122.820 -0.177 0.000 2.014 160 A HA 0.024 4.343 4.320 -0.001 0.000 0.218 160 A C 2.034 179.576 177.584 -0.071 0.000 1.163 160 A CA 0.679 52.613 52.037 -0.172 0.000 0.652 160 A CB -0.263 18.596 19.000 -0.234 0.000 0.808 160 A HN 0.196 nan 8.150 nan 0.000 0.449 161 L N 0.097 121.302 121.223 -0.031 0.000 2.592 161 L HA 0.125 4.464 4.340 -0.001 0.000 0.227 161 L C 0.673 177.538 176.870 -0.008 0.000 1.127 161 L CA 0.240 55.076 54.840 -0.005 0.000 0.884 161 L CB -0.116 41.959 42.059 0.027 0.000 1.065 161 L HN 0.459 nan 8.230 nan 0.000 0.457 162 S N 0.000 115.692 115.700 -0.013 0.000 2.498 162 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 162 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 162 S CB 0.000 63.205 63.200 0.009 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517