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_X DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GXAYTSRRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA VS 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 0.000 176.076 176.300 -0.373 0.000 1.140 1 M CA 0.000 55.120 55.300 -0.299 0.000 0.988 1 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 2 F N 0.945 120.915 119.950 0.033 0.000 2.579 2 F HA 0.789 5.316 4.527 0.000 0.000 0.324 2 F C -0.322 175.510 175.800 0.054 0.000 1.058 2 F CA -0.270 57.756 58.000 0.043 0.000 0.944 2 F CB 1.691 40.712 39.000 0.036 0.000 1.245 2 F HN 0.795 nan 8.300 nan 0.000 0.477 3 D N -0.181 120.408 120.400 0.315 0.000 2.467 3 D HA 0.552 5.192 4.640 -0.000 0.000 0.245 3 D C 0.683 177.070 176.300 0.145 0.000 1.038 3 D CA -0.579 53.549 54.000 0.212 0.000 1.038 3 D CB 0.849 41.789 40.800 0.233 0.000 1.278 3 D HN 0.550 nan 8.370 nan 0.000 0.564 4 A N -0.252 122.588 122.820 0.034 0.000 1.927 4 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 4 A C 1.825 179.269 177.584 -0.233 0.000 1.185 4 A CA 1.513 53.453 52.037 -0.162 0.000 0.639 4 A CB -1.159 17.627 19.000 -0.358 0.000 0.820 4 A HN 0.548 nan 8.150 nan 0.000 0.451 5 F N 0.484 120.436 119.950 0.002 0.000 2.074 5 F HA -0.112 4.415 4.527 -0.000 0.000 0.293 5 F C 2.992 178.777 175.800 -0.026 0.000 1.116 5 F CA 1.845 59.838 58.000 -0.011 0.000 1.212 5 F CB -1.138 37.861 39.000 -0.002 0.000 0.998 5 F HN 0.315 nan 8.300 nan 0.000 0.471 6 T N -1.553 113.128 114.554 0.212 0.000 2.929 6 T HA -0.183 4.167 4.350 -0.000 0.000 0.271 6 T C 1.786 176.370 174.700 -0.194 0.000 1.085 6 T CA 1.287 63.449 62.100 0.102 0.000 1.125 6 T CB -0.302 68.736 68.868 0.283 0.000 0.874 6 T HN 0.021 nan 8.240 nan 0.000 0.494 7 K N 1.583 121.855 120.400 -0.212 0.000 2.025 7 K HA 0.048 4.368 4.320 -0.000 0.000 0.207 7 K C 2.057 178.458 176.600 -0.332 0.000 1.049 7 K CA 1.381 57.398 56.287 -0.450 0.000 0.933 7 K CB -1.021 31.370 32.500 -0.181 0.000 0.714 7 K HN 0.315 nan 8.250 nan 0.000 0.438 8 V N 0.191 119.999 119.914 -0.177 0.000 2.379 8 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 8 V C 2.315 178.345 176.094 -0.106 0.000 1.044 8 V CA 1.495 63.721 62.300 -0.123 0.000 1.036 8 V CB -0.210 31.564 31.823 -0.082 0.000 0.664 8 V HN 0.141 nan 8.190 nan 0.000 0.453 9 V N 1.168 121.034 119.914 -0.081 0.000 2.407 9 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 9 V C 2.656 178.699 176.094 -0.085 0.000 1.055 9 V CA 2.294 64.564 62.300 -0.049 0.000 1.049 9 V CB -0.778 31.046 31.823 0.002 0.000 0.662 9 V HN 0.766 nan 8.190 nan 0.000 0.455 10 S N 0.381 115.968 115.700 -0.189 0.000 2.382 10 S HA -0.265 4.205 4.470 -0.000 0.000 0.228 10 S C 1.841 176.363 174.600 -0.130 0.000 1.027 10 S CA 1.363 59.448 58.200 -0.191 0.000 0.991 10 S CB -0.490 62.427 63.200 -0.472 0.000 0.823 10 S HN 0.746 nan 8.310 nan 0.000 0.469 11 Q N 1.655 121.366 119.800 -0.148 0.000 2.119 11 Q HA 0.076 4.416 4.340 -0.000 0.000 0.201 11 Q C 2.561 178.529 176.000 -0.054 0.000 0.972 11 Q CA 1.286 57.035 55.803 -0.090 0.000 0.847 11 Q CB -0.572 28.112 28.738 -0.091 0.000 0.903 11 Q HN 0.706 nan 8.270 nan 0.000 0.433 12 A N 1.803 124.592 122.820 -0.051 0.000 1.933 12 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 12 A C 1.755 179.328 177.584 -0.019 0.000 1.175 12 A CA 1.819 53.838 52.037 -0.030 0.000 0.628 12 A CB -0.614 18.371 19.000 -0.024 0.000 0.814 12 A HN 0.408 nan 8.150 nan 0.000 0.444 13 D N -0.556 119.833 120.400 -0.018 0.000 2.117 13 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 13 D C 2.114 178.413 176.300 -0.002 0.000 0.987 13 D CA 2.298 56.294 54.000 -0.005 0.000 0.829 13 D CB -0.185 40.617 40.800 0.003 0.000 0.961 13 D HN 0.463 nan 8.370 nan 0.000 0.460 14 T N -2.267 112.284 114.554 -0.006 0.000 2.977 14 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 14 T C 1.941 176.639 174.700 -0.003 0.000 1.105 14 T CA 0.762 62.861 62.100 -0.001 0.000 1.116 14 T CB -0.243 68.624 68.868 -0.002 0.000 0.878 14 T HN 0.109 nan 8.240 nan 0.000 0.509 15 R N 0.183 120.679 120.500 -0.007 0.000 2.237 15 R HA 0.314 4.654 4.340 -0.000 0.000 0.195 15 R C 1.593 177.891 176.300 -0.003 0.000 0.956 15 R CA 0.455 56.551 56.100 -0.006 0.000 1.029 15 R CB 0.106 30.401 30.300 -0.010 0.000 0.972 15 R HN 0.539 nan 8.270 nan 0.000 0.493 16 G N 2.576 111.375 108.800 -0.003 0.000 2.248 16 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 16 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 16 G C -0.387 174.513 174.900 -0.001 0.000 1.082 16 G CA 0.579 45.679 45.100 -0.000 0.000 0.863 16 G HN 0.495 nan 8.290 nan 0.000 0.495 17 E N -1.345 118.853 120.200 -0.003 0.000 2.429 17 E HA 0.743 5.093 4.350 -0.000 0.000 0.276 17 E C -0.141 176.457 176.600 -0.003 0.000 0.953 17 E CA -1.459 54.939 56.400 -0.003 0.000 0.787 17 E CB 1.110 30.808 29.700 -0.004 0.000 1.307 17 E HN 0.142 nan 8.360 nan 0.000 0.458 18 M N 1.388 120.988 119.600 -0.001 0.000 2.247 18 M HA 0.278 4.758 4.480 -0.000 0.000 0.326 18 M C -0.037 176.262 176.300 -0.000 0.000 1.134 18 M CA -0.560 54.741 55.300 0.001 0.000 1.136 18 M CB 0.778 33.380 32.600 0.002 0.000 1.454 18 M HN 0.379 nan 8.290 nan 0.000 0.467 19 L N 1.535 122.759 121.223 0.002 0.000 2.456 19 L HA 0.126 4.466 4.340 -0.000 0.000 0.272 19 L C 0.583 177.454 176.870 0.000 0.000 1.189 19 L CA -0.278 54.562 54.840 0.001 0.000 0.846 19 L CB 0.507 42.570 42.059 0.007 0.000 1.111 19 L HN 0.828 nan 8.230 nan 0.000 0.475 20 S N 0.116 115.814 115.700 -0.003 0.000 2.614 20 S HA 0.115 4.585 4.470 -0.000 0.000 0.265 20 S C 1.214 175.813 174.600 -0.001 0.000 1.303 20 S CA -0.228 57.971 58.200 -0.003 0.000 1.000 20 S CB 1.204 64.400 63.200 -0.006 0.000 0.935 20 S HN 0.719 nan 8.310 nan 0.000 0.551 21 T N -0.240 114.314 114.554 -0.000 0.000 2.833 21 T HA -0.049 4.301 4.350 -0.000 0.000 0.269 21 T C 1.994 176.693 174.700 -0.001 0.000 1.054 21 T CA 0.975 63.076 62.100 0.001 0.000 1.135 21 T CB -0.931 67.938 68.868 0.001 0.000 0.869 21 T HN 0.831 nan 8.240 nan 0.000 0.466 22 A N 1.958 124.775 122.820 -0.005 0.000 1.877 22 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 22 A C 2.462 180.038 177.584 -0.012 0.000 1.186 22 A CA 1.656 53.688 52.037 -0.008 0.000 0.620 22 A CB -0.819 18.175 19.000 -0.010 0.000 0.822 22 A HN 0.581 nan 8.150 nan 0.000 0.443 23 Q N -0.677 119.115 119.800 -0.012 0.000 2.084 23 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 23 Q C 2.047 178.040 176.000 -0.012 0.000 0.978 23 Q CA 1.514 57.306 55.803 -0.018 0.000 0.844 23 Q CB -0.289 28.438 28.738 -0.017 0.000 0.898 23 Q HN 0.725 nan 8.270 nan 0.000 0.426 24 I N 0.882 121.453 120.570 0.002 0.000 2.361 24 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 24 I C 1.498 177.623 176.117 0.014 0.000 1.133 24 I CA 0.877 62.187 61.300 0.017 0.000 1.413 24 I CB -0.121 37.893 38.000 0.022 0.000 1.073 24 I HN 0.180 nan 8.210 nan 0.000 0.424 25 D N 0.851 121.253 120.400 0.003 0.000 2.123 25 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 25 D C 2.280 178.574 176.300 -0.010 0.000 0.976 25 D CA 1.345 55.346 54.000 0.001 0.000 0.831 25 D CB -0.060 40.739 40.800 -0.002 0.000 0.974 25 D HN 0.293 nan 8.370 nan 0.000 0.469 26 A N 0.788 123.595 122.820 -0.021 0.000 1.940 26 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 26 A C 2.365 179.915 177.584 -0.057 0.000 1.176 26 A CA 0.963 52.978 52.037 -0.038 0.000 0.631 26 A CB -0.768 18.205 19.000 -0.045 0.000 0.814 26 A HN 0.221 nan 8.150 nan 0.000 0.446 27 L N -1.113 120.074 121.223 -0.060 0.000 2.141 27 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 27 L C 2.827 179.682 176.870 -0.025 0.000 1.094 27 L CA 1.234 56.014 54.840 -0.100 0.000 0.763 27 L CB -0.304 41.719 42.059 -0.059 0.000 0.908 27 L HN 0.419 nan 8.230 nan 0.000 0.437 28 S N -0.704 115.004 115.700 0.013 0.000 2.399 28 S HA -0.245 4.225 4.470 -0.000 0.000 0.231 28 S C 1.935 176.543 174.600 0.013 0.000 1.022 28 S CA 1.270 59.489 58.200 0.032 0.000 0.983 28 S CB -0.038 63.178 63.200 0.026 0.000 0.803 28 S HN 0.420 nan 8.310 nan 0.000 0.480 29 Q N 0.171 119.967 119.800 -0.008 0.000 2.119 29 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 29 Q C 2.141 178.130 176.000 -0.018 0.000 0.972 29 Q CA 1.591 57.386 55.803 -0.013 0.000 0.847 29 Q CB -0.165 28.561 28.738 -0.021 0.000 0.903 29 Q HN 0.727 nan 8.270 nan 0.000 0.433 30 M N -0.749 118.827 119.600 -0.040 0.000 2.229 30 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 30 M C 1.533 177.827 176.300 -0.011 0.000 1.063 30 M CA 1.212 56.480 55.300 -0.053 0.000 1.114 30 M CB 0.155 32.673 32.600 -0.136 0.000 1.387 30 M HN 0.045 nan 8.290 nan 0.000 0.420 31 V N 1.156 121.088 119.914 0.029 0.000 2.427 31 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 31 V C 2.801 178.916 176.094 0.034 0.000 1.051 31 V CA 1.702 64.043 62.300 0.069 0.000 1.048 31 V CB -1.496 30.391 31.823 0.106 0.000 0.666 31 V HN 0.676 nan 8.190 nan 0.000 0.456 32 A N -0.382 122.450 122.820 0.021 0.000 1.969 32 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 32 A C 1.992 179.582 177.584 0.009 0.000 1.169 32 A CA 1.282 53.327 52.037 0.013 0.000 0.635 32 A CB -0.221 18.784 19.000 0.009 0.000 0.810 32 A HN 0.550 nan 8.150 nan 0.000 0.445 33 E N 0.247 120.450 120.200 0.005 0.000 2.463 33 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 33 E C 1.846 178.449 176.600 0.005 0.000 1.041 33 E CA 0.669 57.071 56.400 0.003 0.000 0.879 33 E CB -0.058 29.641 29.700 -0.002 0.000 0.997 33 E HN 0.729 nan 8.360 nan 0.000 0.478 34 S N 1.506 117.210 115.700 0.007 0.000 2.374 34 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 34 S C 1.652 176.255 174.600 0.005 0.000 1.037 34 S CA 1.621 59.822 58.200 0.003 0.000 1.024 34 S CB -0.479 62.727 63.200 0.011 0.000 0.861 34 S HN 0.308 nan 8.310 nan 0.000 0.456 35 N N 1.420 120.127 118.700 0.011 0.000 2.104 35 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 35 N C 1.918 177.441 175.510 0.022 0.000 1.024 35 N CA 1.550 54.610 53.050 0.017 0.000 0.853 35 N CB -0.170 38.327 38.487 0.016 0.000 1.008 35 N HN 0.545 nan 8.380 nan 0.000 0.424 36 K N 0.795 121.207 120.400 0.020 0.000 2.057 36 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 36 K C 2.104 178.725 176.600 0.035 0.000 1.049 36 K CA 0.773 57.075 56.287 0.025 0.000 0.931 36 K CB -0.126 32.386 32.500 0.020 0.000 0.714 36 K HN 0.185 nan 8.250 nan 0.000 0.440 37 R N 1.415 121.933 120.500 0.030 0.000 2.115 37 R HA -0.070 4.270 4.340 -0.000 0.000 0.230 37 R C 2.118 178.453 176.300 0.059 0.000 1.111 37 R CA 0.919 57.044 56.100 0.042 0.000 0.976 37 R CB -0.117 30.195 30.300 0.019 0.000 0.870 37 R HN 0.144 nan 8.270 nan 0.000 0.445 38 L N 0.427 121.677 121.223 0.046 0.000 2.156 38 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 38 L C 1.841 178.761 176.870 0.082 0.000 1.095 38 L CA 0.996 55.879 54.840 0.072 0.000 0.770 38 L CB -0.383 41.708 42.059 0.053 0.000 0.914 38 L HN 0.228 nan 8.230 nan 0.000 0.439 39 D N -0.365 120.072 120.400 0.062 0.000 2.117 39 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 39 D C 2.307 178.647 176.300 0.067 0.000 0.982 39 D CA 0.996 55.030 54.000 0.057 0.000 0.828 39 D CB 0.049 40.875 40.800 0.044 0.000 0.967 39 D HN 0.062 nan 8.370 nan 0.000 0.464 40 V N 0.822 120.779 119.914 0.073 0.000 2.287 40 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 40 V C 2.609 178.764 176.094 0.103 0.000 1.053 40 V CA 1.201 63.553 62.300 0.086 0.000 1.027 40 V CB -0.181 31.697 31.823 0.091 0.000 0.646 40 V HN 0.038 nan 8.190 nan 0.000 0.447 41 V N 0.362 120.349 119.914 0.122 0.000 2.427 41 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 41 V C 2.268 178.426 176.094 0.106 0.000 1.051 41 V CA 2.266 64.650 62.300 0.140 0.000 1.048 41 V CB -0.938 31.020 31.823 0.225 0.000 0.666 41 V HN 0.699 nan 8.190 nan 0.000 0.456 42 N N 0.442 119.200 118.700 0.096 0.000 2.142 42 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 42 N C 1.970 177.514 175.510 0.057 0.000 1.023 42 N CA 1.486 54.579 53.050 0.072 0.000 0.852 42 N CB -0.139 38.388 38.487 0.067 0.000 0.998 42 N HN 0.376 nan 8.380 nan 0.000 0.424 43 R N -0.097 120.438 120.500 0.059 0.000 2.066 43 R HA 0.056 4.396 4.340 -0.000 0.000 0.232 43 R C 2.240 178.572 176.300 0.053 0.000 1.131 43 R CA 1.236 57.367 56.100 0.050 0.000 0.955 43 R CB -0.336 29.994 30.300 0.050 0.000 0.851 43 R HN 0.314 nan 8.270 nan 0.000 0.432 44 I N 0.313 120.925 120.570 0.069 0.000 2.142 44 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 44 I C 2.027 178.176 176.117 0.054 0.000 1.078 44 I CA 1.499 62.846 61.300 0.078 0.000 1.343 44 I CB -0.457 37.608 38.000 0.108 0.000 1.046 44 I HN 0.209 nan 8.210 nan 0.000 0.405 45 T N -0.012 114.568 114.554 0.043 0.000 2.788 45 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 45 T C 1.994 176.706 174.700 0.020 0.000 1.044 45 T CA 1.647 63.759 62.100 0.021 0.000 1.139 45 T CB -0.184 68.694 68.868 0.017 0.000 0.867 45 T HN 0.257 nan 8.240 nan 0.000 0.454 46 S N 1.588 117.304 115.700 0.027 0.000 2.474 46 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 46 S C 1.271 175.883 174.600 0.020 0.000 0.997 46 S CA 0.733 58.946 58.200 0.022 0.000 0.949 46 S CB -0.216 62.999 63.200 0.025 0.000 0.766 46 S HN 0.575 nan 8.310 nan 0.000 0.517 47 N N 0.249 118.963 118.700 0.024 0.000 2.291 47 N HA 0.422 5.162 4.740 -0.000 0.000 0.244 47 N C 1.124 176.648 175.510 0.023 0.000 1.216 47 N CA 0.328 53.391 53.050 0.022 0.000 0.879 47 N CB 0.407 38.908 38.487 0.024 0.000 1.167 47 N HN 0.222 nan 8.380 nan 0.000 0.515 48 A N 0.897 123.729 122.820 0.021 0.000 1.869 48 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 48 A C 2.309 179.903 177.584 0.017 0.000 1.203 48 A CA 2.458 54.506 52.037 0.019 0.000 0.638 48 A CB -1.062 17.941 19.000 0.004 0.000 0.831 48 A HN 0.434 nan 8.150 nan 0.000 0.450 49 S N -1.426 114.281 115.700 0.013 0.000 2.382 49 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 49 S C 1.834 176.442 174.600 0.012 0.000 1.027 49 S CA 2.003 60.211 58.200 0.013 0.000 0.991 49 S CB -1.199 62.008 63.200 0.012 0.000 0.823 49 S HN 0.521 nan 8.310 nan 0.000 0.469 50 T N 2.599 117.160 114.554 0.011 0.000 2.777 50 T HA 0.167 4.517 4.350 -0.000 0.000 0.266 50 T C 1.716 176.418 174.700 0.002 0.000 1.040 50 T CA 1.382 63.486 62.100 0.007 0.000 1.141 50 T CB -0.447 68.425 68.868 0.007 0.000 0.868 50 T HN 0.400 nan 8.240 nan 0.000 0.444 51 I N 0.679 121.254 120.570 0.008 0.000 2.226 51 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 51 I C 2.415 178.531 176.117 -0.002 0.000 1.100 51 I CA 0.936 62.238 61.300 0.005 0.000 1.374 51 I CB -0.372 37.647 38.000 0.031 0.000 1.057 51 I HN 0.105 nan 8.210 nan 0.000 0.413 52 V N 0.798 120.717 119.914 0.009 0.000 2.255 52 V HA -0.256 3.864 4.120 -0.000 0.000 0.243 52 V C 2.658 178.742 176.094 -0.017 0.000 1.038 52 V CA 2.222 64.523 62.300 0.003 0.000 1.008 52 V CB -0.703 31.131 31.823 0.018 0.000 0.645 52 V HN 0.586 nan 8.190 nan 0.000 0.449 53 S N 0.757 116.455 115.700 -0.003 0.000 2.383 53 S HA -0.247 4.223 4.470 -0.000 0.000 0.229 53 S C 1.791 176.377 174.600 -0.023 0.000 1.030 53 S CA 1.850 60.050 58.200 -0.000 0.000 1.002 53 S CB -0.695 62.514 63.200 0.016 0.000 0.829 53 S HN 0.576 nan 8.310 nan 0.000 0.467 54 N N 2.594 121.277 118.700 -0.027 0.000 2.142 54 N HA 0.149 4.889 4.740 -0.000 0.000 0.186 54 N C 1.959 177.424 175.510 -0.074 0.000 1.023 54 N CA 1.497 54.524 53.050 -0.038 0.000 0.852 54 N CB -0.974 37.494 38.487 -0.031 0.000 0.998 54 N HN 0.612 nan 8.380 nan 0.000 0.424 55 A N 0.610 123.378 122.820 -0.087 0.000 1.930 55 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 55 A C 2.288 179.741 177.584 -0.218 0.000 1.175 55 A CA 1.732 53.694 52.037 -0.124 0.000 0.627 55 A CB -0.730 18.211 19.000 -0.098 0.000 0.815 55 A HN 0.305 nan 8.150 nan 0.000 0.443 56 A N -0.238 122.434 122.820 -0.247 0.000 1.855 56 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 56 A C 2.247 179.469 177.584 -0.603 0.000 1.191 56 A CA 1.620 53.349 52.037 -0.514 0.000 0.613 56 A CB -0.571 18.273 19.000 -0.259 0.000 0.829 56 A HN 0.503 nan 8.150 nan 0.000 0.442 57 R N -0.142 120.240 120.500 -0.196 0.000 2.117 57 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 57 R C 2.490 178.755 176.300 -0.058 0.000 1.143 57 R CA 1.984 58.067 56.100 -0.029 0.000 0.968 57 R CB -0.240 30.068 30.300 0.014 0.000 0.863 57 R HN 0.603 nan 8.270 nan 0.000 0.444 58 S N 0.070 115.699 115.700 -0.118 0.000 2.395 58 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 58 S C 1.943 176.476 174.600 -0.113 0.000 1.027 58 S CA 0.809 58.957 58.200 -0.087 0.000 0.965 58 S CB -0.172 62.978 63.200 -0.082 0.000 0.812 58 S HN 0.388 nan 8.310 nan 0.000 0.482 59 L N 0.546 121.624 121.223 -0.241 0.000 2.056 59 L HA 0.152 4.492 4.340 -0.000 0.000 0.207 59 L C 1.839 178.660 176.870 -0.081 0.000 1.078 59 L CA 1.903 56.607 54.840 -0.226 0.000 0.749 59 L CB -0.874 40.959 42.059 -0.377 0.000 0.901 59 L HN 0.292 nan 8.230 nan 0.000 0.433 60 F N 0.231 120.180 119.950 -0.002 0.000 2.293 60 F HA 0.031 4.558 4.527 0.000 0.000 0.300 60 F C 2.509 178.310 175.800 0.000 0.000 1.086 60 F CA 0.516 58.517 58.000 0.002 0.000 1.375 60 F CB -1.647 37.358 39.000 0.008 0.000 1.045 60 F HN 0.233 nan 8.300 nan 0.000 0.516 61 A N 0.640 123.549 122.820 0.148 0.000 1.872 61 A HA -0.176 4.144 4.320 -0.000 0.000 0.214 61 A C 2.083 179.702 177.584 0.057 0.000 1.187 61 A CA 1.536 53.624 52.037 0.086 0.000 0.614 61 A CB -0.800 18.228 19.000 0.046 0.000 0.826 61 A HN 0.487 nan 8.150 nan 0.000 0.442 62 E N -0.687 119.536 120.200 0.039 0.000 2.481 62 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 62 E C 0.307 176.928 176.600 0.035 0.000 1.047 62 E CA 0.428 56.843 56.400 0.024 0.000 0.867 62 E CB -0.016 29.686 29.700 0.003 0.000 0.858 62 E HN 0.626 nan 8.360 nan 0.000 0.513 63 Q N 0.362 120.201 119.800 0.066 0.000 3.230 63 Q HA 0.180 4.520 4.340 -0.000 0.000 0.303 63 Q C -2.251 173.807 176.000 0.096 0.000 0.884 63 Q CA -1.716 54.130 55.803 0.071 0.000 0.859 63 Q CB 1.683 30.467 28.738 0.076 0.000 1.432 63 Q HN 0.155 nan 8.270 nan 0.000 0.403 64 P HA -0.249 nan 4.420 nan 0.000 0.219 64 P C 1.478 178.786 177.300 0.013 0.000 1.146 64 P CA 1.218 64.345 63.100 0.045 0.000 0.808 64 P CB 0.217 31.932 31.700 0.025 0.000 0.779 65 Q N -0.119 119.688 119.800 0.011 0.000 2.364 65 Q HA -0.121 4.218 4.340 -0.000 0.000 0.209 65 Q C 1.787 177.782 176.000 -0.008 0.000 0.977 65 Q CA 1.288 57.085 55.803 -0.009 0.000 0.885 65 Q CB -1.280 27.455 28.738 -0.006 0.000 0.941 65 Q HN 0.320 nan 8.270 nan 0.000 0.464 66 L N 0.751 121.986 121.223 0.019 0.000 2.131 66 L HA -0.012 4.328 4.340 -0.000 0.000 0.206 66 L C 2.418 179.259 176.870 -0.048 0.000 1.087 66 L CA 1.049 55.902 54.840 0.021 0.000 0.767 66 L CB -0.283 41.847 42.059 0.117 0.000 0.917 66 L HN 0.263 nan 8.230 nan 0.000 0.441 67 I N -3.151 117.356 120.570 -0.105 0.000 3.883 67 I HA 0.292 4.462 4.170 -0.000 0.000 0.326 67 I C 1.103 177.193 176.117 -0.045 0.000 1.283 67 I CA -0.397 60.818 61.300 -0.141 0.000 1.161 67 I CB -0.250 37.574 38.000 -0.294 0.000 1.012 67 I HN -0.050 nan 8.210 nan 0.000 0.421 68 A N 2.262 125.031 122.820 -0.086 0.000 2.332 68 A HA 0.508 4.828 4.320 -0.000 0.000 0.258 68 A C -2.351 175.005 177.584 -0.380 0.000 1.087 68 A CA -1.204 50.733 52.037 -0.167 0.000 0.802 68 A CB -0.575 18.350 19.000 -0.125 0.000 1.042 68 A HN 0.093 nan 8.150 nan 0.000 0.489 69 P HA 0.229 nan 4.420 nan 0.000 0.261 69 P C 0.954 177.928 177.300 -0.542 0.000 1.183 69 P CA 2.009 64.400 63.100 -1.182 0.000 0.761 69 P CB 0.501 31.746 31.700 -0.759 0.000 0.785 70 G N 2.039 110.616 108.800 -0.373 0.000 2.213 70 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.226 70 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.226 70 G C 0.635 175.518 174.900 -0.027 0.000 0.992 70 G CA -0.200 44.841 45.100 -0.100 0.000 0.632 70 G HN 0.862 nan 8.290 nan 0.000 0.511 74 Y N 2.682 122.918 120.300 -0.107 0.000 2.326 74 Y HA 0.458 5.008 4.550 -0.000 0.000 0.333 74 Y C 0.846 176.706 175.900 -0.066 0.000 1.240 74 Y CA 1.295 59.336 58.100 -0.097 0.000 1.365 74 Y CB 0.600 39.017 38.460 -0.072 0.000 1.289 74 Y HN 1.381 nan 8.280 nan 0.000 0.548 75 T N 0.847 114.841 114.554 -0.934 0.000 0.541 75 T HA -0.176 4.174 4.350 -0.000 0.000 0.774 75 T C 0.454 174.968 174.700 -0.311 0.000 0.992 75 T CA 0.074 61.767 62.100 -0.679 0.000 4.077 75 T CB -1.657 66.932 68.868 -0.466 0.000 2.303 75 T HN 0.777 nan 8.240 nan 0.000 0.398 76 S N 1.287 116.852 115.700 -0.224 0.000 2.368 76 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 76 S C 2.070 176.618 174.600 -0.087 0.000 1.030 76 S CA 1.230 59.354 58.200 -0.126 0.000 0.999 76 S CB -0.390 62.755 63.200 -0.093 0.000 0.844 76 S HN 0.734 nan 8.310 nan 0.000 0.459 77 R N 1.209 121.657 120.500 -0.086 0.000 2.096 77 R HA -0.058 4.282 4.340 -0.000 0.000 0.240 77 R C 2.303 178.582 176.300 -0.034 0.000 1.139 77 R CA 1.325 57.395 56.100 -0.050 0.000 0.952 77 R CB -0.179 30.093 30.300 -0.047 0.000 0.854 77 R HN 0.350 nan 8.270 nan 0.000 0.436 78 R N -0.428 120.041 120.500 -0.053 0.000 2.148 78 R HA -0.088 4.252 4.340 -0.000 0.000 0.223 78 R C 2.147 178.442 176.300 -0.009 0.000 1.088 78 R CA 0.983 57.070 56.100 -0.021 0.000 0.985 78 R CB -0.243 30.043 30.300 -0.024 0.000 0.880 78 R HN 0.183 nan 8.270 nan 0.000 0.451 79 M N 0.919 120.496 119.600 -0.039 0.000 2.156 79 M HA 0.037 4.517 4.480 -0.000 0.000 0.264 79 M C 2.099 178.424 176.300 0.041 0.000 1.067 79 M CA 1.513 56.803 55.300 -0.016 0.000 1.131 79 M CB -0.400 32.161 32.600 -0.066 0.000 1.368 79 M HN 0.053 nan 8.290 nan 0.000 0.416 80 A N -0.068 122.763 122.820 0.019 0.000 1.902 80 A HA 0.073 4.394 4.320 -0.000 0.000 0.217 80 A C 2.378 179.990 177.584 0.048 0.000 1.181 80 A CA 2.051 54.108 52.037 0.032 0.000 0.623 80 A CB -1.438 17.570 19.000 0.013 0.000 0.818 80 A HN 0.653 nan 8.150 nan 0.000 0.443 81 A N -1.242 121.605 122.820 0.045 0.000 1.933 81 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 81 A C 2.378 180.014 177.584 0.086 0.000 1.175 81 A CA 1.633 53.706 52.037 0.060 0.000 0.628 81 A CB -1.323 17.710 19.000 0.056 0.000 0.814 81 A HN 0.753 nan 8.150 nan 0.000 0.444 82 C N -0.528 118.830 119.300 0.097 0.000 2.462 82 C HA 0.000 4.460 4.460 -0.000 0.000 0.278 82 C C 2.621 177.685 174.990 0.123 0.000 1.253 82 C CA 1.105 60.199 59.018 0.127 0.000 1.713 82 C CB -1.538 26.310 27.740 0.179 0.000 2.049 82 C HN 0.594 nan 8.230 nan 0.000 0.477 83 L N 0.838 122.135 121.223 0.124 0.000 2.012 83 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 83 L C 3.028 179.942 176.870 0.074 0.000 1.073 83 L CA 2.144 57.043 54.840 0.099 0.000 0.748 83 L CB -0.927 41.188 42.059 0.094 0.000 0.891 83 L HN 0.428 nan 8.230 nan 0.000 0.431 84 R N 0.389 120.931 120.500 0.070 0.000 2.083 84 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 84 R C 1.794 178.137 176.300 0.072 0.000 1.137 84 R CA 2.260 58.397 56.100 0.061 0.000 0.951 84 R CB -0.348 29.985 30.300 0.056 0.000 0.851 84 R HN 0.316 nan 8.270 nan 0.000 0.434 85 D N 0.297 120.753 120.400 0.093 0.000 2.149 85 D HA -0.171 4.469 4.640 -0.000 0.000 0.198 85 D C 1.916 178.277 176.300 0.103 0.000 0.990 85 D CA 1.418 55.487 54.000 0.114 0.000 0.839 85 D CB -0.111 40.791 40.800 0.170 0.000 0.948 85 D HN 0.332 nan 8.370 nan 0.000 0.460 86 M N -0.186 119.465 119.600 0.085 0.000 2.254 86 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 86 M C 2.067 178.406 176.300 0.065 0.000 1.066 86 M CA 0.894 56.237 55.300 0.073 0.000 1.123 86 M CB 0.067 32.694 32.600 0.046 0.000 1.388 86 M HN -0.012 nan 8.290 nan 0.000 0.425 87 E N 0.942 121.173 120.200 0.051 0.000 2.107 87 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 87 E C 1.827 178.436 176.600 0.016 0.000 0.982 87 E CA 0.921 57.337 56.400 0.027 0.000 0.809 87 E CB 0.075 29.788 29.700 0.022 0.000 0.756 87 E HN 0.463 nan 8.360 nan 0.000 0.459 88 I N 0.845 121.447 120.570 0.053 0.000 2.252 88 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 88 I C 2.289 178.494 176.117 0.146 0.000 1.102 88 I CA 0.890 62.253 61.300 0.105 0.000 1.385 88 I CB -0.070 38.011 38.000 0.136 0.000 1.064 88 I HN 0.192 nan 8.210 nan 0.000 0.414 89 I N -0.115 120.514 120.570 0.098 0.000 2.226 89 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 89 I C 2.440 178.563 176.117 0.010 0.000 1.100 89 I CA 1.200 62.546 61.300 0.077 0.000 1.374 89 I CB -0.240 37.812 38.000 0.087 0.000 1.057 89 I HN 0.241 nan 8.210 nan 0.000 0.413 90 L N 0.908 122.134 121.223 0.005 0.000 2.093 90 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 90 L C 2.587 179.348 176.870 -0.182 0.000 1.085 90 L CA 1.685 56.497 54.840 -0.045 0.000 0.755 90 L CB -0.592 41.495 42.059 0.046 0.000 0.904 90 L HN 0.063 nan 8.230 nan 0.000 0.435 91 R N -1.858 118.496 120.500 -0.242 0.000 2.073 91 R HA -0.222 4.118 4.340 -0.000 0.000 0.234 91 R C 2.251 177.981 176.300 -0.950 0.000 1.134 91 R CA 2.069 57.830 56.100 -0.565 0.000 0.952 91 R CB -0.534 29.420 30.300 -0.576 0.000 0.850 91 R HN 0.419 nan 8.270 nan 0.000 0.433 92 Y N -0.552 119.410 120.300 -0.562 0.000 2.352 92 Y HA -0.139 4.411 4.550 -0.000 0.000 0.292 92 Y C 2.169 177.886 175.900 -0.304 0.000 1.136 92 Y CA 0.997 58.846 58.100 -0.417 0.000 1.227 92 Y CB 0.014 38.367 38.460 -0.179 0.000 0.991 92 Y HN -0.080 nan 8.280 nan 0.000 0.545 93 V N -0.387 119.398 119.914 -0.216 0.000 2.307 93 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 93 V C 2.477 178.436 176.094 -0.225 0.000 1.045 93 V CA 2.386 64.508 62.300 -0.295 0.000 1.024 93 V CB -1.088 30.389 31.823 -0.577 0.000 0.651 93 V HN 0.613 nan 8.190 nan 0.000 0.449 94 T N -2.753 111.676 114.554 -0.208 0.000 2.962 94 T HA -0.196 4.154 4.350 -0.000 0.000 0.270 94 T C 1.816 176.550 174.700 0.058 0.000 1.088 94 T CA 1.233 63.293 62.100 -0.066 0.000 1.127 94 T CB -0.425 68.399 68.868 -0.073 0.000 0.883 94 T HN 0.393 nan 8.240 nan 0.000 0.493 95 Y N 1.959 122.188 120.300 -0.119 0.000 2.220 95 Y HA 0.355 4.905 4.550 -0.000 0.000 0.291 95 Y C 3.072 178.950 175.900 -0.036 0.000 1.129 95 Y CA -0.153 57.885 58.100 -0.104 0.000 1.161 95 Y CB -1.383 36.971 38.460 -0.176 0.000 0.997 95 Y HN 0.360 nan 8.280 nan 0.000 0.522 96 A N -0.452 122.362 122.820 -0.010 0.000 1.933 96 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 96 A C 2.510 179.955 177.584 -0.232 0.000 1.175 96 A CA 1.861 53.718 52.037 -0.300 0.000 0.628 96 A CB -1.110 17.384 19.000 -0.845 0.000 0.814 96 A HN 0.227 nan 8.150 nan 0.000 0.444 97 V N -1.292 118.598 119.914 -0.041 0.000 2.307 97 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 97 V C 2.254 178.475 176.094 0.212 0.000 1.045 97 V CA 2.081 64.515 62.300 0.224 0.000 1.024 97 V CB -0.950 31.013 31.823 0.234 0.000 0.651 97 V HN 0.647 nan 8.190 nan 0.000 0.449 98 F N 1.611 121.601 119.950 0.067 0.000 2.095 98 F HA -0.183 4.344 4.527 0.000 0.000 0.298 98 F C 2.225 178.065 175.800 0.067 0.000 1.104 98 F CA 1.812 59.853 58.000 0.070 0.000 1.232 98 F CB -0.402 38.640 39.000 0.069 0.000 0.987 98 F HN 0.073 nan 8.300 nan 0.000 0.475 99 A N -0.286 122.696 122.820 0.269 0.000 2.119 99 A HA 0.261 4.581 4.320 -0.000 0.000 0.216 99 A C 1.860 179.490 177.584 0.076 0.000 1.152 99 A CA 0.903 53.033 52.037 0.155 0.000 0.708 99 A CB -1.451 17.666 19.000 0.195 0.000 0.805 99 A HN 1.117 nan 8.150 nan 0.000 0.460 100 G N -0.970 107.878 108.800 0.080 0.000 2.160 100 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.251 100 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.251 100 G C -0.220 174.748 174.900 0.112 0.000 1.008 100 G CA 0.673 45.826 45.100 0.089 0.000 0.724 100 G HN 0.822 nan 8.290 nan 0.000 0.514 101 D N -2.197 118.261 120.400 0.097 0.000 2.736 101 D HA 0.681 5.321 4.640 -0.000 0.000 0.223 101 D C 0.763 177.055 176.300 -0.013 0.000 1.231 101 D CA 0.323 54.383 54.000 0.101 0.000 0.818 101 D CB 0.708 41.583 40.800 0.125 0.000 1.587 101 D HN 0.490 nan 8.370 nan 0.000 0.463 102 A N 1.382 124.228 122.820 0.044 0.000 2.218 102 A HA 0.074 4.394 4.320 -0.000 0.000 0.209 102 A C 1.869 179.456 177.584 0.005 0.000 1.168 102 A CA 1.092 53.102 52.037 -0.046 0.000 0.804 102 A CB -0.589 18.488 19.000 0.127 0.000 0.834 102 A HN 0.549 nan 8.150 nan 0.000 0.482 103 S N 0.640 116.377 115.700 0.062 0.000 2.372 103 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 103 S C 1.766 176.379 174.600 0.022 0.000 1.044 103 S CA 1.783 60.018 58.200 0.059 0.000 1.050 103 S CB -1.502 61.754 63.200 0.094 0.000 0.901 103 S HN 0.549 nan 8.310 nan 0.000 0.447 104 V N 2.276 122.213 119.914 0.039 0.000 2.282 104 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 104 V C 2.499 178.667 176.094 0.123 0.000 1.057 104 V CA 1.840 64.201 62.300 0.102 0.000 1.032 104 V CB -1.450 30.482 31.823 0.181 0.000 0.645 104 V HN 0.448 nan 8.190 nan 0.000 0.447 105 L N 0.925 122.190 121.223 0.070 0.000 1.970 105 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 105 L C 2.684 179.516 176.870 -0.063 0.000 1.071 105 L CA 2.160 57.007 54.840 0.013 0.000 0.751 105 L CB -0.822 41.209 42.059 -0.048 0.000 0.889 105 L HN 0.432 nan 8.230 nan 0.000 0.432 106 E N -0.736 119.445 120.200 -0.032 0.000 2.047 106 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 106 E C 1.845 178.407 176.600 -0.063 0.000 0.987 106 E CA 1.393 57.770 56.400 -0.038 0.000 0.799 106 E CB -0.402 29.298 29.700 -0.001 0.000 0.752 106 E HN 0.552 nan 8.360 nan 0.000 0.449 107 D N 0.776 121.147 120.400 -0.050 0.000 2.084 107 D HA -0.097 4.543 4.640 -0.000 0.000 0.194 107 D C 1.920 178.163 176.300 -0.094 0.000 0.990 107 D CA 1.142 55.106 54.000 -0.061 0.000 0.826 107 D CB -0.100 40.668 40.800 -0.053 0.000 0.971 107 D HN 0.080 nan 8.370 nan 0.000 0.453 108 R N -1.075 119.355 120.500 -0.117 0.000 2.290 108 R HA 0.199 4.539 4.340 -0.000 0.000 0.197 108 R C 1.565 177.582 176.300 -0.471 0.000 0.913 108 R CA 0.078 56.062 56.100 -0.193 0.000 1.040 108 R CB 0.395 30.689 30.300 -0.010 0.000 0.992 108 R HN 0.231 nan 8.270 nan 0.000 0.500 109 C N -0.718 118.277 119.300 -0.507 0.000 2.646 109 C HA 0.269 4.729 4.460 -0.000 0.000 0.428 109 C C 2.065 176.881 174.990 -0.290 0.000 1.492 109 C CA -0.222 58.453 59.018 -0.572 0.000 2.538 109 C CB -0.381 26.866 27.740 -0.821 0.000 2.609 109 C HN 0.326 nan 8.230 nan 0.000 0.594 110 L N 1.677 122.781 121.223 -0.197 0.000 2.217 110 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 110 L C 0.643 177.452 176.870 -0.102 0.000 1.107 110 L CA 0.697 55.468 54.840 -0.115 0.000 0.783 110 L CB -0.997 41.026 42.059 -0.059 0.000 0.919 110 L HN 0.435 nan 8.230 nan 0.000 0.442 111 N N 0.925 119.562 118.700 -0.104 0.000 2.414 111 N HA 0.091 4.831 4.740 -0.000 0.000 0.268 111 N C 1.058 176.513 175.510 -0.092 0.000 1.286 111 N CA 1.188 54.189 53.050 -0.081 0.000 0.896 111 N CB 0.436 38.878 38.487 -0.075 0.000 1.093 111 N HN 0.336 nan 8.380 nan 0.000 0.480 112 G N 2.647 111.403 108.800 -0.074 0.000 2.189 112 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.267 112 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.267 112 G C 0.838 175.665 174.900 -0.121 0.000 0.975 112 G CA 0.422 45.475 45.100 -0.079 0.000 0.644 112 G HN 0.558 nan 8.290 nan 0.000 0.537 113 L N 0.926 122.057 121.223 -0.154 0.000 2.042 113 L HA 0.087 4.427 4.340 -0.000 0.000 0.210 113 L C 2.717 179.428 176.870 -0.265 0.000 1.076 113 L CA 3.054 57.727 54.840 -0.278 0.000 0.749 113 L CB -0.852 41.060 42.059 -0.244 0.000 0.893 113 L HN 0.493 nan 8.230 nan 0.000 0.432 114 R N -0.484 119.973 120.500 -0.072 0.000 2.097 114 R HA -0.248 4.092 4.340 -0.000 0.000 0.236 114 R C 2.073 178.391 176.300 0.031 0.000 1.135 114 R CA 2.124 58.250 56.100 0.043 0.000 0.934 114 R CB -0.194 30.135 30.300 0.047 0.000 0.846 114 R HN 0.389 nan 8.270 nan 0.000 0.431 115 E N -0.487 119.705 120.200 -0.013 0.000 2.097 115 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 115 E C 1.959 178.552 176.600 -0.011 0.000 1.000 115 E CA 2.151 58.547 56.400 -0.007 0.000 0.804 115 E CB -0.445 29.242 29.700 -0.022 0.000 0.740 115 E HN 0.551 nan 8.360 nan 0.000 0.454 116 T N -1.428 113.081 114.554 -0.075 0.000 2.995 116 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 116 T C 1.469 176.176 174.700 0.012 0.000 1.091 116 T CA 0.765 62.819 62.100 -0.076 0.000 1.128 116 T CB -0.254 68.516 68.868 -0.163 0.000 0.891 116 T HN 0.085 nan 8.240 nan 0.000 0.492 117 Y N 0.812 121.115 120.300 0.005 0.000 2.269 117 Y HA 0.368 4.918 4.550 -0.000 0.000 0.294 117 Y C 2.247 178.154 175.900 0.012 0.000 1.120 117 Y CA -0.289 57.818 58.100 0.011 0.000 1.159 117 Y CB -0.683 37.785 38.460 0.013 0.000 1.024 117 Y HN 0.208 nan 8.280 nan 0.000 0.532 118 L N -0.907 120.422 121.223 0.176 0.000 2.093 118 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 118 L C 2.532 179.446 176.870 0.074 0.000 1.085 118 L CA 1.238 56.139 54.840 0.100 0.000 0.755 118 L CB -0.594 41.507 42.059 0.070 0.000 0.904 118 L HN 0.147 nan 8.230 nan 0.000 0.435 119 A N -0.868 121.991 122.820 0.066 0.000 1.929 119 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 119 A C 2.073 179.689 177.584 0.054 0.000 1.176 119 A CA 1.139 53.204 52.037 0.046 0.000 0.628 119 A CB -0.389 18.629 19.000 0.029 0.000 0.816 119 A HN 0.261 nan 8.150 nan 0.000 0.444 120 L N -1.450 119.822 121.223 0.082 0.000 2.240 120 L HA 0.191 4.531 4.340 -0.000 0.000 0.211 120 L C 1.840 178.754 176.870 0.073 0.000 1.106 120 L CA 1.614 56.505 54.840 0.086 0.000 0.793 120 L CB -0.561 41.578 42.059 0.134 0.000 0.927 120 L HN 0.696 nan 8.230 nan 0.000 0.446 121 G N -1.457 107.388 108.800 0.074 0.000 2.144 121 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 121 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 121 G C 0.460 175.380 174.900 0.032 0.000 0.988 121 G CA 0.270 45.398 45.100 0.048 0.000 0.659 121 G HN 0.290 nan 8.290 nan 0.000 0.522 122 T N 3.361 117.938 114.554 0.038 0.000 2.832 122 T HA 0.515 4.865 4.350 -0.000 0.000 0.296 122 T C -1.968 172.666 174.700 -0.111 0.000 0.968 122 T CA -0.561 61.504 62.100 -0.059 0.000 1.107 122 T CB 1.919 70.700 68.868 -0.146 0.000 0.916 122 T HN 0.190 nan 8.240 nan 0.000 0.517 123 P HA 0.183 nan 4.420 nan 0.000 0.271 123 P C 1.113 178.321 177.300 -0.153 0.000 1.380 123 P CA -0.214 62.832 63.100 -0.090 0.000 0.992 123 P CB 0.486 32.155 31.700 -0.051 0.000 1.230 124 G N 3.769 112.499 108.800 -0.116 0.000 2.450 124 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 124 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 124 G C 1.618 176.490 174.900 -0.048 0.000 1.130 124 G CA 1.036 46.082 45.100 -0.090 0.000 0.760 124 G HN 0.544 nan 8.290 nan 0.000 0.557 125 S N 0.527 116.211 115.700 -0.027 0.000 2.400 125 S HA -0.093 4.377 4.470 -0.000 0.000 0.232 125 S C 2.373 176.958 174.600 -0.024 0.000 1.025 125 S CA 1.880 60.073 58.200 -0.013 0.000 0.993 125 S CB -0.369 62.827 63.200 -0.005 0.000 0.808 125 S HN 0.241 nan 8.310 nan 0.000 0.478 126 S N 1.079 116.753 115.700 -0.044 0.000 2.414 126 S HA 0.096 4.566 4.470 -0.000 0.000 0.227 126 S C 1.887 176.454 174.600 -0.054 0.000 1.022 126 S CA 0.877 59.054 58.200 -0.039 0.000 0.958 126 S CB -0.357 62.827 63.200 -0.027 0.000 0.797 126 S HN 0.441 nan 8.310 nan 0.000 0.493 127 V N 2.323 122.182 119.914 -0.091 0.000 2.358 127 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 127 V C 2.721 178.810 176.094 -0.008 0.000 1.047 127 V CA 1.612 63.867 62.300 -0.075 0.000 1.035 127 V CB -1.267 30.471 31.823 -0.141 0.000 0.658 127 V HN 0.526 nan 8.190 nan 0.000 0.452 128 A N -0.037 122.785 122.820 0.003 0.000 1.940 128 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 128 A C 2.399 179.990 177.584 0.012 0.000 1.176 128 A CA 2.245 54.299 52.037 0.027 0.000 0.631 128 A CB -0.692 18.324 19.000 0.027 0.000 0.814 128 A HN 0.351 nan 8.150 nan 0.000 0.446 129 V N -0.248 119.660 119.914 -0.011 0.000 2.307 129 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 129 V C 2.841 178.909 176.094 -0.043 0.000 1.045 129 V CA 1.931 64.216 62.300 -0.026 0.000 1.024 129 V CB -1.484 30.320 31.823 -0.032 0.000 0.651 129 V HN 0.606 nan 8.190 nan 0.000 0.449 130 G N -0.365 108.403 108.800 -0.053 0.000 2.442 130 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 130 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 130 G C 1.689 176.569 174.900 -0.033 0.000 1.141 130 G CA 1.193 46.247 45.100 -0.076 0.000 0.763 130 G HN 0.366 nan 8.290 nan 0.000 0.554 131 V N 1.402 121.328 119.914 0.019 0.000 2.407 131 V HA -0.067 4.053 4.120 -0.000 0.000 0.248 131 V C 3.099 179.210 176.094 0.028 0.000 1.055 131 V CA 2.008 64.362 62.300 0.091 0.000 1.049 131 V CB -0.813 31.095 31.823 0.143 0.000 0.662 131 V HN 0.447 nan 8.190 nan 0.000 0.455 132 G N -0.735 108.057 108.800 -0.013 0.000 2.432 132 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 132 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 132 G C 1.657 176.476 174.900 -0.136 0.000 1.135 132 G CA 0.835 45.895 45.100 -0.067 0.000 0.767 132 G HN 0.426 nan 8.290 nan 0.000 0.550 133 K N -0.232 120.099 120.400 -0.115 0.000 2.097 133 K HA 0.181 4.501 4.320 -0.000 0.000 0.205 133 K C 2.631 179.127 176.600 -0.172 0.000 1.050 133 K CA 0.824 57.034 56.287 -0.128 0.000 0.938 133 K CB -0.182 32.252 32.500 -0.109 0.000 0.718 133 K HN 0.265 nan 8.250 nan 0.000 0.442 134 M N 0.343 119.836 119.600 -0.179 0.000 2.175 134 M HA -0.173 4.307 4.480 -0.000 0.000 0.264 134 M C 2.199 178.160 176.300 -0.565 0.000 1.063 134 M CA 1.496 56.673 55.300 -0.204 0.000 1.119 134 M CB -0.329 32.279 32.600 0.014 0.000 1.377 134 M HN 0.066 nan 8.290 nan 0.000 0.415 135 K N 1.268 121.081 120.400 -0.978 0.000 1.991 135 K HA -0.201 4.119 4.320 -0.000 0.000 0.212 135 K C 1.637 177.878 176.600 -0.597 0.000 1.049 135 K CA 1.917 57.354 56.287 -1.416 0.000 0.932 135 K CB -0.156 31.786 32.500 -0.929 0.000 0.717 135 K HN 0.339 nan 8.250 nan 0.000 0.441 136 E N -0.011 119.981 120.200 -0.347 0.000 2.160 136 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 136 E C 2.003 178.512 176.600 -0.153 0.000 0.991 136 E CA 1.117 57.401 56.400 -0.193 0.000 0.810 136 E CB -0.145 29.473 29.700 -0.136 0.000 0.742 136 E HN 0.529 nan 8.360 nan 0.000 0.466 137 A N 1.536 124.256 122.820 -0.167 0.000 1.898 137 A HA 0.067 4.387 4.320 -0.000 0.000 0.214 137 A C 2.416 179.954 177.584 -0.076 0.000 1.183 137 A CA 1.272 53.248 52.037 -0.102 0.000 0.622 137 A CB -0.435 18.513 19.000 -0.088 0.000 0.824 137 A HN 0.266 nan 8.150 nan 0.000 0.444 138 A N -0.023 122.732 122.820 -0.108 0.000 1.877 138 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 138 A C 2.156 179.747 177.584 0.012 0.000 1.186 138 A CA 1.509 53.544 52.037 -0.003 0.000 0.620 138 A CB -0.670 18.389 19.000 0.098 0.000 0.822 138 A HN 0.457 nan 8.150 nan 0.000 0.443 139 L N -0.795 120.405 121.223 -0.038 0.000 2.083 139 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 139 L C 3.072 179.938 176.870 -0.008 0.000 1.083 139 L CA 1.036 55.871 54.840 -0.008 0.000 0.752 139 L CB -0.506 41.531 42.059 -0.038 0.000 0.899 139 L HN 0.458 nan 8.230 nan 0.000 0.433 140 A N -0.069 122.736 122.820 -0.025 0.000 1.972 140 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 140 A C 2.178 179.761 177.584 -0.002 0.000 1.169 140 A CA 1.491 53.519 52.037 -0.016 0.000 0.635 140 A CB -0.525 18.460 19.000 -0.026 0.000 0.810 140 A HN 0.335 nan 8.150 nan 0.000 0.446 141 I N -0.071 120.502 120.570 0.005 0.000 2.286 141 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 141 I C 2.528 178.661 176.117 0.027 0.000 1.104 141 I CA 1.391 62.702 61.300 0.017 0.000 1.397 141 I CB -0.064 37.952 38.000 0.025 0.000 1.072 141 I HN 0.316 nan 8.210 nan 0.000 0.417 142 V N -1.701 118.236 119.914 0.037 0.000 2.515 142 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 142 V C 1.541 177.653 176.094 0.030 0.000 1.058 142 V CA 2.143 64.469 62.300 0.043 0.000 1.064 142 V CB -1.231 30.628 31.823 0.060 0.000 0.675 142 V HN 0.436 nan 8.190 nan 0.000 0.461 143 N N 0.509 119.221 118.700 0.021 0.000 2.467 143 N HA 0.029 4.769 4.740 -0.000 0.000 0.184 143 N C 0.287 175.803 175.510 0.010 0.000 1.106 143 N CA 0.433 53.491 53.050 0.014 0.000 0.892 143 N CB -0.111 38.380 38.487 0.007 0.000 0.969 143 N HN 0.615 nan 8.380 nan 0.000 0.454 144 D N 1.509 121.915 120.400 0.011 0.000 2.412 144 D HA -0.007 4.633 4.640 -0.000 0.000 0.257 144 D C -1.415 174.891 176.300 0.010 0.000 1.217 144 D CA -1.532 52.473 54.000 0.009 0.000 0.897 144 D CB 0.916 41.722 40.800 0.010 0.000 1.132 144 D HN 0.142 nan 8.370 nan 0.000 0.493 145 P HA 0.038 nan 4.420 nan 0.000 0.242 145 P C -0.306 176.999 177.300 0.008 0.000 1.197 145 P CA -0.012 63.093 63.100 0.008 0.000 0.765 145 P CB 0.099 31.802 31.700 0.006 0.000 0.936 146 A N 0.339 123.164 122.820 0.009 0.000 2.401 146 A HA 0.519 4.839 4.320 -0.000 0.000 0.259 146 A C 1.441 179.031 177.584 0.010 0.000 1.103 146 A CA 0.298 52.340 52.037 0.008 0.000 0.789 146 A CB -0.712 18.292 19.000 0.008 0.000 1.035 146 A HN 0.258 nan 8.150 nan 0.000 0.491 147 G N 0.559 109.364 108.800 0.010 0.000 2.203 147 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.263 147 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.263 147 G C -0.048 174.859 174.900 0.013 0.000 1.012 147 G CA 1.001 46.108 45.100 0.011 0.000 0.749 147 G HN 1.401 nan 8.290 nan 0.000 0.512 148 I N -0.536 120.041 120.570 0.013 0.000 2.769 148 I HA 0.535 4.705 4.170 -0.000 0.000 0.298 148 I C 0.368 176.492 176.117 0.012 0.000 1.128 148 I CA -0.706 60.603 61.300 0.014 0.000 1.031 148 I CB 1.769 39.779 38.000 0.017 0.000 1.235 148 I HN -0.008 nan 8.210 nan 0.000 0.423 149 T N 7.173 121.734 114.554 0.012 0.000 2.867 149 T HA 0.205 4.555 4.350 -0.000 0.000 0.297 149 T C -2.330 172.376 174.700 0.010 0.000 0.989 149 T CA -0.290 61.816 62.100 0.010 0.000 1.159 149 T CB -0.046 68.828 68.868 0.011 0.000 0.928 149 T HN 0.345 nan 8.240 nan 0.000 0.538 150 P HA 0.451 nan 4.420 nan 0.000 0.266 150 P C 0.201 177.505 177.300 0.007 0.000 1.195 150 P CA 0.084 63.189 63.100 0.007 0.000 0.768 150 P CB 0.507 32.210 31.700 0.006 0.000 0.838 151 G N 0.676 109.481 108.800 0.007 0.000 2.322 151 G HA2 0.360 4.320 3.960 -0.000 0.000 0.295 151 G HA3 0.360 4.320 3.960 -0.000 0.000 0.295 151 G C -2.110 172.793 174.900 0.006 0.000 1.369 151 G CA -0.598 44.506 45.100 0.006 0.000 0.821 151 G HN 0.462 nan 8.290 nan 0.000 0.536 152 D N -0.979 119.424 120.400 0.005 0.000 2.329 152 D HA 0.565 5.205 4.640 -0.000 0.000 0.232 152 D C 0.500 176.803 176.300 0.004 0.000 1.088 152 D CA -0.371 53.631 54.000 0.003 0.000 0.835 152 D CB 1.071 41.872 40.800 0.001 0.000 1.078 152 D HN 0.385 nan 8.370 nan 0.000 0.495 153 C N 2.818 122.122 119.300 0.006 0.000 2.994 153 C HA 0.115 4.575 4.460 -0.000 0.000 0.284 153 C C 2.137 177.130 174.990 0.005 0.000 1.404 153 C CA -0.017 59.006 59.018 0.009 0.000 1.775 153 C CB -1.420 26.329 27.740 0.015 0.000 2.458 153 C HN 0.724 nan 8.230 nan 0.000 0.593 154 S N 2.456 118.156 115.700 0.000 0.000 2.359 154 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 154 S C 2.141 176.736 174.600 -0.009 0.000 1.039 154 S CA 1.661 59.858 58.200 -0.004 0.000 1.042 154 S CB -0.634 62.562 63.200 -0.006 0.000 0.915 154 S HN 0.679 nan 8.310 nan 0.000 0.439 155 A N 1.687 124.500 122.820 -0.011 0.000 1.940 155 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 155 A C 2.238 179.809 177.584 -0.023 0.000 1.176 155 A CA 1.638 53.663 52.037 -0.019 0.000 0.631 155 A CB -0.851 18.138 19.000 -0.019 0.000 0.814 155 A HN 0.460 nan 8.150 nan 0.000 0.446 156 L N -0.268 120.949 121.223 -0.009 0.000 2.027 156 L HA -0.033 4.307 4.340 -0.000 0.000 0.206 156 L C 2.692 179.562 176.870 0.001 0.000 1.074 156 L CA 2.174 57.014 54.840 0.000 0.000 0.745 156 L CB -0.892 41.177 42.059 0.018 0.000 0.898 156 L HN 0.339 nan 8.230 nan 0.000 0.433 157 A N -1.377 121.447 122.820 0.007 0.000 1.940 157 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 157 A C 2.344 179.926 177.584 -0.003 0.000 1.176 157 A CA 2.058 54.104 52.037 0.015 0.000 0.631 157 A CB -0.894 18.112 19.000 0.011 0.000 0.814 157 A HN 0.570 nan 8.150 nan 0.000 0.446 158 S N -0.664 115.021 115.700 -0.026 0.000 2.383 158 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 158 S C 1.891 176.427 174.600 -0.105 0.000 1.026 158 S CA 1.188 59.360 58.200 -0.047 0.000 0.981 158 S CB -0.262 62.911 63.200 -0.044 0.000 0.818 158 S HN 0.749 nan 8.310 nan 0.000 0.472 159 E N 1.188 121.305 120.200 -0.139 0.000 2.051 159 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 159 E C 1.945 178.252 176.600 -0.488 0.000 0.991 159 E CA 1.065 57.282 56.400 -0.305 0.000 0.799 159 E CB -0.191 29.385 29.700 -0.206 0.000 0.748 159 E HN 0.477 nan 8.360 nan 0.000 0.449 160 I N 0.961 121.424 120.570 -0.178 0.000 2.163 160 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 160 I C 2.626 178.812 176.117 0.113 0.000 1.085 160 I CA 1.084 62.392 61.300 0.015 0.000 1.347 160 I CB -0.440 37.658 38.000 0.163 0.000 1.044 160 I HN 0.179 nan 8.210 nan 0.000 0.408 161 A N 1.040 123.908 122.820 0.081 0.000 1.940 161 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 161 A C 2.446 180.087 177.584 0.094 0.000 1.176 161 A CA 1.945 54.061 52.037 0.132 0.000 0.631 161 A CB -1.438 17.587 19.000 0.040 0.000 0.814 161 A HN 0.480 nan 8.150 nan 0.000 0.446 162 G N -1.493 107.265 108.800 -0.070 0.000 2.442 162 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 162 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 162 G C 1.417 176.329 174.900 0.020 0.000 1.141 162 G CA 1.247 46.298 45.100 -0.081 0.000 0.763 162 G HN 0.519 nan 8.290 nan 0.000 0.554 163 Y N -0.136 120.198 120.300 0.057 0.000 2.200 163 Y HA 0.087 4.637 4.550 -0.000 0.000 0.290 163 Y C 2.500 178.391 175.900 -0.015 0.000 1.137 163 Y CA -0.005 58.086 58.100 -0.014 0.000 1.163 163 Y CB -1.027 37.373 38.460 -0.100 0.000 0.988 163 Y HN 0.168 nan 8.280 nan 0.000 0.518 164 F N 0.654 120.710 119.950 0.176 0.000 2.134 164 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 164 F C 2.055 177.899 175.800 0.074 0.000 1.097 164 F CA 1.672 59.735 58.000 0.104 0.000 1.264 164 F CB -0.519 38.521 39.000 0.066 0.000 1.001 164 F HN 0.021 nan 8.300 nan 0.000 0.479 165 D N -0.692 119.861 120.400 0.255 0.000 2.219 165 D HA -0.120 4.520 4.640 -0.000 0.000 0.205 165 D C 2.326 178.698 176.300 0.121 0.000 0.970 165 D CA 0.698 54.787 54.000 0.148 0.000 0.851 165 D CB -0.315 40.543 40.800 0.096 0.000 0.943 165 D HN 0.184 nan 8.370 nan 0.000 0.488 166 R N 0.512 121.090 120.500 0.131 0.000 2.066 166 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 166 R C 2.135 178.490 176.300 0.092 0.000 1.131 166 R CA 1.362 57.526 56.100 0.107 0.000 0.955 166 R CB -0.105 30.274 30.300 0.132 0.000 0.851 166 R HN 0.092 nan 8.270 nan 0.000 0.432 167 A N 0.708 123.589 122.820 0.101 0.000 1.883 167 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 167 A C 2.344 179.987 177.584 0.099 0.000 1.186 167 A CA 1.804 53.892 52.037 0.086 0.000 0.624 167 A CB -0.903 18.150 19.000 0.087 0.000 0.822 167 A HN 0.525 nan 8.150 nan 0.000 0.444 168 A N -0.085 122.804 122.820 0.115 0.000 1.883 168 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 168 A C 2.529 180.159 177.584 0.077 0.000 1.186 168 A CA 2.481 54.576 52.037 0.097 0.000 0.624 168 A CB -1.141 17.914 19.000 0.092 0.000 0.822 168 A HN 1.180 nan 8.150 nan 0.000 0.444 169 A N -0.429 122.433 122.820 0.070 0.000 1.972 169 A HA 0.196 4.516 4.320 -0.000 0.000 0.219 169 A C 2.413 180.031 177.584 0.056 0.000 1.169 169 A CA 1.900 53.971 52.037 0.057 0.000 0.635 169 A CB -0.875 18.156 19.000 0.051 0.000 0.810 169 A HN 1.135 nan 8.150 nan 0.000 0.446 170 A N -0.362 122.494 122.820 0.060 0.000 2.067 170 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 170 A C 2.126 179.753 177.584 0.071 0.000 1.158 170 A CA 2.011 54.078 52.037 0.051 0.000 0.661 170 A CB -0.665 18.358 19.000 0.037 0.000 0.801 170 A HN 1.138 nan 8.150 nan 0.000 0.452 171 V N -2.725 117.250 119.914 0.102 0.000 2.908 171 V HA 0.121 4.241 4.120 -0.000 0.000 0.240 171 V C 1.447 177.609 176.094 0.114 0.000 1.117 171 V CA 0.763 63.159 62.300 0.161 0.000 1.133 171 V CB -1.083 30.880 31.823 0.233 0.000 0.857 171 V HN 0.542 nan 8.190 nan 0.000 0.478 172 S N 0.000 115.746 115.700 0.076 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.230 58.200 0.049 0.000 1.107 172 S CB 0.000 63.223 63.200 0.038 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517