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 1a29_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV QMMT 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.021 176.000 0.035 0.000 1.003 3 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 3 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 4 L N 2.362 123.613 121.223 0.046 0.000 2.385 4 L HA 0.378 4.730 4.340 0.019 0.000 0.281 4 L C -0.151 176.748 176.870 0.049 0.000 1.106 4 L CA 0.015 54.897 54.840 0.071 0.000 0.856 4 L CB 0.592 42.708 42.059 0.094 0.000 1.186 4 L HN 0.547 nan 8.230 nan 0.000 0.453 5 T N 0.998 115.572 114.554 0.033 0.000 2.899 5 T HA 0.169 4.531 4.350 0.019 0.000 0.284 5 T C 1.444 176.156 174.700 0.019 0.000 1.004 5 T CA 0.041 62.151 62.100 0.016 0.000 1.043 5 T CB 1.602 70.469 68.868 -0.002 0.000 1.013 5 T HN 0.741 nan 8.240 nan 0.000 0.518 6 E N 0.539 120.749 120.200 0.017 0.000 2.265 6 E HA -0.068 4.294 4.350 0.019 0.000 0.196 6 E C 2.121 178.723 176.600 0.003 0.000 0.996 6 E CA 1.713 58.126 56.400 0.021 0.000 0.832 6 E CB -1.315 28.395 29.700 0.016 0.000 0.756 6 E HN 0.854 nan 8.360 nan 0.000 0.491 7 E N 0.550 120.739 120.200 -0.019 0.000 2.076 7 E HA -0.184 4.178 4.350 0.019 0.000 0.190 7 E C 2.085 178.625 176.600 -0.099 0.000 0.979 7 E CA 1.125 57.498 56.400 -0.045 0.000 0.807 7 E CB -0.586 29.087 29.700 -0.045 0.000 0.761 7 E HN 0.760 nan 8.360 nan 0.000 0.454 8 Q N -0.496 119.226 119.800 -0.130 0.000 2.124 8 Q HA 0.013 4.364 4.340 0.019 0.000 0.202 8 Q C 2.451 178.252 176.000 -0.332 0.000 0.977 8 Q CA 1.434 57.042 55.803 -0.324 0.000 0.850 8 Q CB -0.220 28.395 28.738 -0.205 0.000 0.901 8 Q HN 0.614 nan 8.270 nan 0.000 0.429 9 I N 0.477 121.048 120.570 0.002 0.000 2.315 9 I HA -0.234 3.948 4.170 0.019 0.000 0.248 9 I C 2.330 178.565 176.117 0.197 0.000 1.117 9 I CA 0.850 62.286 61.300 0.227 0.000 1.404 9 I CB -0.314 37.814 38.000 0.214 0.000 1.071 9 I HN 0.144 nan 8.210 nan 0.000 0.419 10 A N 0.424 123.274 122.820 0.050 0.000 1.968 10 A HA -0.164 4.167 4.320 0.019 0.000 0.217 10 A C 2.181 179.774 177.584 0.015 0.000 1.169 10 A CA 1.324 53.372 52.037 0.018 0.000 0.638 10 A CB -0.399 18.596 19.000 -0.009 0.000 0.812 10 A HN 0.415 nan 8.150 nan 0.000 0.446 11 E N -0.967 119.203 120.200 -0.051 0.000 2.072 11 E HA -0.105 4.256 4.350 0.019 0.000 0.190 11 E C 1.465 178.136 176.600 0.119 0.000 0.982 11 E CA 0.971 57.341 56.400 -0.051 0.000 0.803 11 E CB -0.250 29.328 29.700 -0.202 0.000 0.755 11 E HN 0.621 nan 8.360 nan 0.000 0.453 12 F N 1.402 121.524 119.950 0.287 0.000 2.333 12 F HA -0.104 4.434 4.527 0.019 0.000 0.300 12 F C 2.134 178.249 175.800 0.526 0.000 1.083 12 F CA 0.796 59.094 58.000 0.497 0.000 1.395 12 F CB -0.195 39.123 39.000 0.529 0.000 1.056 12 F HN -0.139 nan 8.300 nan 0.000 0.529 13 K N 0.295 120.911 120.400 0.360 0.000 2.116 13 K HA -0.132 4.200 4.320 0.019 0.000 0.203 13 K C 2.076 178.711 176.600 0.057 0.000 1.052 13 K CA 0.878 57.111 56.287 -0.091 0.000 0.952 13 K CB -0.240 32.057 32.500 -0.338 0.000 0.729 13 K HN 0.209 nan 8.250 nan 0.000 0.446 14 E N 0.818 121.089 120.200 0.118 0.000 2.072 14 E HA -0.070 4.291 4.350 0.019 0.000 0.191 14 E C 1.690 178.399 176.600 0.181 0.000 0.985 14 E CA 1.407 57.876 56.400 0.115 0.000 0.801 14 E CB -0.124 29.634 29.700 0.097 0.000 0.750 14 E HN 0.213 nan 8.360 nan 0.000 0.452 15 A N -0.155 122.843 122.820 0.295 0.000 1.930 15 A HA -0.116 4.216 4.320 0.019 0.000 0.217 15 A C 2.166 179.962 177.584 0.353 0.000 1.175 15 A CA 1.312 53.598 52.037 0.414 0.000 0.627 15 A CB -0.918 18.462 19.000 0.633 0.000 0.815 15 A HN 0.468 nan 8.150 nan 0.000 0.443 16 F N 2.043 121.913 119.950 -0.133 0.000 2.102 16 F HA -0.199 4.339 4.527 0.019 0.000 0.298 16 F C 2.685 178.418 175.800 -0.112 0.000 1.105 16 F CA 2.137 59.809 58.000 -0.548 0.000 1.239 16 F CB -0.319 38.317 39.000 -0.607 0.000 0.991 16 F HN 0.301 nan 8.300 nan 0.000 0.474 17 S N 0.190 115.949 115.700 0.098 0.000 2.500 17 S HA -0.141 4.340 4.470 0.019 0.000 0.239 17 S C 1.968 176.562 174.600 -0.010 0.000 0.989 17 S CA 1.103 59.319 58.200 0.026 0.000 0.951 17 S CB -0.978 62.260 63.200 0.064 0.000 0.759 17 S HN 0.526 nan 8.310 nan 0.000 0.523 18 L N -1.044 120.206 121.223 0.044 0.000 2.209 18 L HA 0.152 4.504 4.340 0.019 0.000 0.207 18 L C 1.992 178.783 176.870 -0.132 0.000 1.094 18 L CA 0.993 55.815 54.840 -0.032 0.000 0.790 18 L CB -0.345 41.695 42.059 -0.032 0.000 0.932 18 L HN 0.306 nan 8.230 nan 0.000 0.447 19 F N -0.354 119.486 119.950 -0.184 0.000 2.335 19 F HA -0.074 4.466 4.527 0.021 0.000 0.296 19 F C 1.232 176.870 175.800 -0.270 0.000 1.091 19 F CA 0.356 58.234 58.000 -0.204 0.000 1.399 19 F CB -0.182 38.671 39.000 -0.245 0.000 1.067 19 F HN -0.028 nan 8.300 nan 0.000 0.520 20 D N 0.727 121.006 120.400 -0.201 0.000 2.608 20 D HA 0.042 4.693 4.640 0.019 0.000 0.224 20 D C 1.268 177.508 176.300 -0.101 0.000 1.123 20 D CA 0.156 54.020 54.000 -0.226 0.000 1.030 20 D CB 0.114 40.687 40.800 -0.379 0.000 1.093 20 D HN -0.115 nan 8.370 nan 0.000 0.497 21 K N 1.312 121.669 120.400 -0.071 0.000 2.032 21 K HA -0.149 4.183 4.320 0.019 0.000 0.209 21 K C 1.243 177.823 176.600 -0.032 0.000 1.048 21 K CA 1.286 57.543 56.287 -0.049 0.000 0.927 21 K CB -0.201 32.272 32.500 -0.046 0.000 0.712 21 K HN 0.515 nan 8.250 nan 0.000 0.441 22 D N -0.649 119.735 120.400 -0.026 0.000 2.363 22 D HA -0.013 4.638 4.640 0.019 0.000 0.220 22 D C 1.050 177.348 176.300 -0.004 0.000 0.994 22 D CA 0.868 54.861 54.000 -0.012 0.000 0.890 22 D CB -0.350 40.446 40.800 -0.007 0.000 0.906 22 D HN 0.270 nan 8.370 nan 0.000 0.530 23 G N 1.846 110.643 108.800 -0.006 0.000 2.198 23 G HA2 -0.316 3.656 3.960 0.019 0.000 0.260 23 G HA3 -0.316 3.656 3.960 0.019 0.000 0.260 23 G C 0.526 175.448 174.900 0.036 0.000 1.025 23 G CA 0.613 45.723 45.100 0.017 0.000 0.769 23 G HN 0.588 nan 8.290 nan 0.000 0.507 24 D N -0.412 120.009 120.400 0.036 0.000 2.340 24 D HA 0.303 4.954 4.640 0.019 0.000 0.220 24 D C 1.736 178.087 176.300 0.086 0.000 1.039 24 D CA 0.608 54.637 54.000 0.048 0.000 0.866 24 D CB -0.541 40.279 40.800 0.034 0.000 0.913 24 D HN 1.550 nan 8.370 nan 0.000 0.523 25 G N 0.304 109.190 108.800 0.143 0.000 2.157 25 G HA2 -0.217 3.755 3.960 0.019 0.000 0.248 25 G HA3 -0.217 3.755 3.960 0.019 0.000 0.248 25 G C 0.293 175.396 174.900 0.339 0.000 0.979 25 G CA 0.526 45.779 45.100 0.255 0.000 0.650 25 G HN 0.884 nan 8.290 nan 0.000 0.529 26 T N -1.846 112.831 114.554 0.204 0.000 2.956 26 T HA 0.682 5.043 4.350 0.019 0.000 0.312 26 T C -0.431 174.272 174.700 0.005 0.000 1.151 26 T CA -0.828 61.375 62.100 0.171 0.000 1.024 26 T CB 2.238 71.177 68.868 0.118 0.000 1.140 26 T HN 0.583 nan 8.240 nan 0.000 0.473 27 I N 3.790 124.347 120.570 -0.022 0.000 2.291 27 I HA 0.312 4.493 4.170 0.019 0.000 0.290 27 I C 1.205 177.329 176.117 0.012 0.000 1.050 27 I CA -0.581 60.677 61.300 -0.070 0.000 1.245 27 I CB 1.026 38.955 38.000 -0.119 0.000 1.405 27 I HN 0.923 nan 8.210 nan 0.000 0.478 28 T N 0.295 114.857 114.554 0.014 0.000 2.847 28 T HA 0.146 4.508 4.350 0.019 0.000 0.279 28 T C 1.498 176.219 174.700 0.034 0.000 0.984 28 T CA -0.103 62.013 62.100 0.026 0.000 0.988 28 T CB 1.390 70.270 68.868 0.020 0.000 1.040 28 T HN 0.694 nan 8.240 nan 0.000 0.528 29 T N -0.827 113.746 114.554 0.033 0.000 2.759 29 T HA -0.140 4.222 4.350 0.019 0.000 0.269 29 T C 1.699 176.419 174.700 0.033 0.000 1.042 29 T CA 1.106 63.227 62.100 0.035 0.000 1.140 29 T CB -0.516 68.369 68.868 0.028 0.000 0.864 29 T HN 0.687 nan 8.240 nan 0.000 0.455 30 K N 1.054 121.468 120.400 0.023 0.000 2.026 30 K HA -0.092 4.239 4.320 0.019 0.000 0.208 30 K C 2.624 179.234 176.600 0.016 0.000 1.048 30 K CA 1.804 58.100 56.287 0.015 0.000 0.929 30 K CB -0.160 32.346 32.500 0.009 0.000 0.713 30 K HN 0.550 nan 8.250 nan 0.000 0.439 31 E N 0.694 120.906 120.200 0.020 0.000 2.051 31 E HA -0.200 4.161 4.350 0.019 0.000 0.192 31 E C 1.959 178.591 176.600 0.053 0.000 0.991 31 E CA 0.845 57.258 56.400 0.021 0.000 0.799 31 E CB -0.081 29.628 29.700 0.015 0.000 0.748 31 E HN 0.083 nan 8.360 nan 0.000 0.449 32 L N 0.878 122.162 121.223 0.101 0.000 2.042 32 L HA -0.091 4.260 4.340 0.019 0.000 0.210 32 L C 2.154 179.074 176.870 0.083 0.000 1.076 32 L CA 2.333 57.269 54.840 0.160 0.000 0.749 32 L CB -1.050 41.100 42.059 0.152 0.000 0.893 32 L HN 0.120 nan 8.230 nan 0.000 0.432 33 G N -1.712 107.117 108.800 0.048 0.000 2.440 33 G HA2 -0.337 3.635 3.960 0.019 0.000 0.218 33 G HA3 -0.337 3.635 3.960 0.019 0.000 0.218 33 G C 1.532 176.433 174.900 0.001 0.000 1.154 33 G CA 1.471 46.585 45.100 0.024 0.000 0.767 33 G HN 0.549 nan 8.290 nan 0.000 0.552 34 T N -1.292 113.255 114.554 -0.011 0.000 2.867 34 T HA -0.014 4.348 4.350 0.019 0.000 0.268 34 T C 2.263 176.927 174.700 -0.060 0.000 1.057 34 T CA 1.369 63.450 62.100 -0.033 0.000 1.136 34 T CB -0.233 68.614 68.868 -0.035 0.000 0.874 34 T HN 0.007 nan 8.240 nan 0.000 0.466 35 V N 1.442 121.309 119.914 -0.079 0.000 2.379 35 V HA -0.030 4.102 4.120 0.019 0.000 0.245 35 V C 2.792 178.823 176.094 -0.105 0.000 1.044 35 V CA 1.910 64.117 62.300 -0.155 0.000 1.036 35 V CB -0.563 31.075 31.823 -0.309 0.000 0.664 35 V HN 0.504 nan 8.190 nan 0.000 0.453 36 M N -0.980 118.596 119.600 -0.040 0.000 2.229 36 M HA -0.120 4.371 4.480 0.019 0.000 0.264 36 M C 2.330 178.612 176.300 -0.029 0.000 1.063 36 M CA 1.559 56.850 55.300 -0.014 0.000 1.114 36 M CB -0.406 32.209 32.600 0.026 0.000 1.387 36 M HN 0.210 nan 8.290 nan 0.000 0.420 37 R N -0.528 119.953 120.500 -0.032 0.000 2.148 37 R HA -0.009 4.342 4.340 0.019 0.000 0.223 37 R C 2.295 178.566 176.300 -0.049 0.000 1.088 37 R CA 1.114 57.194 56.100 -0.034 0.000 0.985 37 R CB -0.223 30.061 30.300 -0.027 0.000 0.880 37 R HN 0.265 nan 8.270 nan 0.000 0.451 38 S N 1.146 116.807 115.700 -0.065 0.000 2.383 38 S HA -0.005 4.477 4.470 0.019 0.000 0.227 38 S C 1.475 176.021 174.600 -0.090 0.000 1.026 38 S CA 0.840 58.993 58.200 -0.077 0.000 0.981 38 S CB 0.042 63.186 63.200 -0.094 0.000 0.818 38 S HN 0.237 nan 8.310 nan 0.000 0.472 39 L N 1.157 122.323 121.223 -0.095 0.000 2.672 39 L HA 0.252 4.604 4.340 0.019 0.000 0.236 39 L C 1.555 178.373 176.870 -0.088 0.000 1.186 39 L CA 0.130 54.900 54.840 -0.116 0.000 0.977 39 L CB -0.745 41.245 42.059 -0.115 0.000 1.203 39 L HN 0.457 nan 8.230 nan 0.000 0.448 40 G N -0.857 107.903 108.800 -0.067 0.000 2.189 40 G HA2 -0.254 3.717 3.960 0.019 0.000 0.267 40 G HA3 -0.254 3.717 3.960 0.019 0.000 0.267 40 G C 0.419 175.301 174.900 -0.031 0.000 0.975 40 G CA 0.133 45.203 45.100 -0.050 0.000 0.644 40 G HN 0.386 nan 8.290 nan 0.000 0.537 41 Q N 0.014 119.800 119.800 -0.024 0.000 2.199 41 Q HA 0.537 4.888 4.340 0.019 0.000 0.232 41 Q C 0.221 176.218 176.000 -0.005 0.000 0.969 41 Q CA -0.669 55.130 55.803 -0.007 0.000 0.925 41 Q CB 0.900 29.642 28.738 0.007 0.000 1.198 41 Q HN 0.411 nan 8.270 nan 0.000 0.494 42 N N 1.129 119.831 118.700 0.003 0.000 2.751 42 N HA 0.187 4.939 4.740 0.019 0.000 0.234 42 N C -2.585 172.930 175.510 0.009 0.000 1.403 42 N CA -0.780 52.272 53.050 0.003 0.000 0.747 42 N CB 1.200 39.685 38.487 -0.002 0.000 1.326 42 N HN 0.342 nan 8.380 nan 0.000 0.532 43 P HA 0.214 nan 4.420 nan 0.000 0.276 43 P C 0.257 177.565 177.300 0.014 0.000 1.244 43 P CA -0.028 63.083 63.100 0.018 0.000 0.801 43 P CB 1.147 32.863 31.700 0.026 0.000 1.006 44 T N -1.802 112.760 114.554 0.014 0.000 2.824 44 T HA 0.097 4.458 4.350 0.019 0.000 0.277 44 T C 1.391 176.099 174.700 0.013 0.000 0.975 44 T CA -0.515 61.592 62.100 0.011 0.000 0.966 44 T CB 0.577 69.451 68.868 0.010 0.000 1.054 44 T HN 0.525 nan 8.240 nan 0.000 0.533 45 E N 0.494 120.701 120.200 0.012 0.000 2.204 45 E HA -0.127 4.234 4.350 0.019 0.000 0.195 45 E C 2.032 178.641 176.600 0.014 0.000 0.990 45 E CA 1.473 57.881 56.400 0.013 0.000 0.821 45 E CB -1.049 28.657 29.700 0.010 0.000 0.750 45 E HN 0.743 nan 8.360 nan 0.000 0.477 46 A N 1.696 124.524 122.820 0.013 0.000 1.897 46 A HA -0.129 4.203 4.320 0.019 0.000 0.215 46 A C 2.090 179.683 177.584 0.015 0.000 1.181 46 A CA 1.233 53.278 52.037 0.013 0.000 0.620 46 A CB -0.401 18.605 19.000 0.011 0.000 0.821 46 A HN 0.283 nan 8.150 nan 0.000 0.443 47 E N -0.096 120.114 120.200 0.017 0.000 2.153 47 E HA -0.120 4.241 4.350 0.019 0.000 0.194 47 E C 1.792 178.408 176.600 0.025 0.000 0.988 47 E CA 0.957 57.370 56.400 0.020 0.000 0.811 47 E CB -0.261 29.452 29.700 0.021 0.000 0.746 47 E HN 0.606 nan 8.360 nan 0.000 0.466 48 L N 0.680 121.918 121.223 0.026 0.000 2.217 48 L HA -0.161 4.190 4.340 0.019 0.000 0.211 48 L C 2.419 179.306 176.870 0.029 0.000 1.107 48 L CA 0.937 55.797 54.840 0.032 0.000 0.783 48 L CB -0.153 41.925 42.059 0.032 0.000 0.919 48 L HN 0.108 nan 8.230 nan 0.000 0.442 49 Q N -0.400 119.414 119.800 0.023 0.000 2.187 49 Q HA -0.151 4.200 4.340 0.019 0.000 0.199 49 Q C 1.511 177.522 176.000 0.018 0.000 0.957 49 Q CA 1.045 56.860 55.803 0.020 0.000 0.857 49 Q CB 0.075 28.822 28.738 0.016 0.000 0.929 49 Q HN 0.460 nan 8.270 nan 0.000 0.453 50 D N 0.582 120.992 120.400 0.017 0.000 2.097 50 D HA -0.108 4.544 4.640 0.019 0.000 0.197 50 D C 1.859 178.168 176.300 0.014 0.000 0.984 50 D CA 1.186 55.194 54.000 0.014 0.000 0.826 50 D CB -0.072 40.736 40.800 0.013 0.000 0.973 50 D HN 0.205 nan 8.370 nan 0.000 0.460 51 M N 0.039 119.651 119.600 0.020 0.000 2.086 51 M HA -0.124 4.368 4.480 0.019 0.000 0.261 51 M C 2.003 178.313 176.300 0.017 0.000 1.067 51 M CA 0.947 56.260 55.300 0.021 0.000 1.116 51 M CB -0.102 32.519 32.600 0.036 0.000 1.348 51 M HN -0.005 nan 8.290 nan 0.000 0.407 52 I N 1.279 121.863 120.570 0.024 0.000 2.286 52 I HA -0.261 3.921 4.170 0.019 0.000 0.248 52 I C 2.788 178.914 176.117 0.015 0.000 1.115 52 I CA 1.986 63.301 61.300 0.024 0.000 1.392 52 I CB -2.255 35.763 38.000 0.030 0.000 1.065 52 I HN 0.495 nan 8.210 nan 0.000 0.418 53 N N 0.968 119.675 118.700 0.012 0.000 2.120 53 N HA -0.216 4.536 4.740 0.019 0.000 0.188 53 N C 1.822 177.331 175.510 -0.001 0.000 1.024 53 N CA 1.550 54.604 53.050 0.007 0.000 0.852 53 N CB -0.773 37.718 38.487 0.007 0.000 1.003 53 N HN 0.558 nan 8.380 nan 0.000 0.424 54 E N -0.558 119.639 120.200 -0.004 0.000 2.267 54 E HA -0.064 4.298 4.350 0.019 0.000 0.197 54 E C 1.368 177.952 176.600 -0.026 0.000 0.998 54 E CA 1.221 57.612 56.400 -0.014 0.000 0.830 54 E CB 0.120 29.811 29.700 -0.014 0.000 0.751 54 E HN 0.569 nan 8.360 nan 0.000 0.491 55 V N 0.312 120.212 119.914 -0.023 0.000 3.455 55 V HA -0.028 4.103 4.120 0.019 0.000 0.250 55 V C 0.408 176.492 176.094 -0.017 0.000 1.230 55 V CA 0.071 62.350 62.300 -0.034 0.000 1.105 55 V CB 0.411 32.208 31.823 -0.043 0.000 0.850 55 V HN 0.079 nan 8.190 nan 0.000 0.461 56 D N 1.271 121.671 120.400 -0.000 0.000 2.346 56 D HA 0.262 4.914 4.640 0.019 0.000 0.267 56 D C 1.038 177.338 176.300 0.000 0.000 1.320 56 D CA 0.727 54.732 54.000 0.010 0.000 0.951 56 D CB 1.367 42.178 40.800 0.018 0.000 1.079 56 D HN 0.256 nan 8.370 nan 0.000 0.509 57 A N 4.234 127.051 122.820 -0.005 0.000 1.840 57 A HA -0.153 4.178 4.320 0.019 0.000 0.214 57 A C 1.763 179.345 177.584 -0.004 0.000 1.198 57 A CA 1.337 53.368 52.037 -0.011 0.000 0.608 57 A CB -0.361 18.627 19.000 -0.020 0.000 0.839 57 A HN 0.659 nan 8.150 nan 0.000 0.443 58 D N -0.867 119.534 120.400 0.002 0.000 2.378 58 D HA 0.123 4.775 4.640 0.019 0.000 0.222 58 D C 1.193 177.497 176.300 0.008 0.000 0.980 58 D CA 1.126 55.129 54.000 0.005 0.000 0.907 58 D CB -0.960 39.846 40.800 0.009 0.000 0.899 58 D HN 0.979 nan 8.370 nan 0.000 0.527 59 G N 1.798 110.604 108.800 0.009 0.000 2.198 59 G HA2 -0.365 3.607 3.960 0.019 0.000 0.260 59 G HA3 -0.365 3.607 3.960 0.019 0.000 0.260 59 G C 0.612 175.520 174.900 0.015 0.000 1.025 59 G CA 0.524 45.631 45.100 0.011 0.000 0.769 59 G HN 0.607 nan 8.290 nan 0.000 0.507 60 N N 0.145 118.857 118.700 0.020 0.000 2.383 60 N HA 0.331 5.083 4.740 0.019 0.000 0.192 60 N C 1.726 177.252 175.510 0.025 0.000 1.141 60 N CA 0.810 53.873 53.050 0.023 0.000 0.851 60 N CB -0.191 38.312 38.487 0.027 0.000 0.976 60 N HN 1.598 nan 8.380 nan 0.000 0.465 61 G N -0.555 108.260 108.800 0.025 0.000 2.205 61 G HA2 -0.296 3.676 3.960 0.019 0.000 0.261 61 G HA3 -0.296 3.676 3.960 0.019 0.000 0.261 61 G C 0.164 175.085 174.900 0.034 0.000 0.980 61 G CA 0.841 45.956 45.100 0.026 0.000 0.632 61 G HN 0.891 nan 8.290 nan 0.000 0.533 62 T N -1.575 113.005 114.554 0.043 0.000 2.930 62 T HA 0.778 5.140 4.350 0.019 0.000 0.290 62 T C -0.543 174.204 174.700 0.078 0.000 1.052 62 T CA -1.036 61.099 62.100 0.058 0.000 1.017 62 T CB 2.527 71.433 68.868 0.063 0.000 1.137 62 T HN 0.430 nan 8.240 nan 0.000 0.511 63 I N 3.207 123.842 120.570 0.108 0.000 2.382 63 I HA 0.394 4.575 4.170 0.019 0.000 0.286 63 I C -0.349 175.948 176.117 0.301 0.000 1.002 63 I CA -0.778 60.622 61.300 0.167 0.000 1.135 63 I CB 0.878 38.977 38.000 0.165 0.000 1.288 63 I HN 0.889 nan 8.210 nan 0.000 0.448 64 D N 4.391 124.955 120.400 0.273 0.000 2.549 64 D HA 0.180 4.832 4.640 0.019 0.000 0.270 64 D C 0.951 177.361 176.300 0.183 0.000 1.181 64 D CA -0.608 53.575 54.000 0.305 0.000 1.070 64 D CB 0.702 41.591 40.800 0.148 0.000 1.154 64 D HN 0.253 nan 8.370 nan 0.000 0.602 65 F N 0.414 120.091 119.950 -0.456 0.000 2.126 65 F HA 0.036 4.575 4.527 0.019 0.000 0.299 65 F C -1.146 174.561 175.800 -0.155 0.000 1.096 65 F CA 0.610 58.215 58.000 -0.658 0.000 1.255 65 F CB -1.423 37.123 39.000 -0.756 0.000 0.997 65 F HN 0.261 nan 8.300 nan 0.000 0.479 66 P HA -0.202 nan 4.420 nan 0.000 0.214 66 P C 1.447 178.633 177.300 -0.190 0.000 1.163 66 P CA 2.458 65.425 63.100 -0.222 0.000 0.889 66 P CB -0.089 31.560 31.700 -0.086 0.000 0.790 67 E N -1.744 118.413 120.200 -0.072 0.000 2.085 67 E HA -0.207 4.154 4.350 0.019 0.000 0.194 67 E C 1.873 178.436 176.600 -0.061 0.000 0.994 67 E CA 0.907 57.279 56.400 -0.045 0.000 0.801 67 E CB -0.676 29.038 29.700 0.023 0.000 0.743 67 E HN 0.209 nan 8.360 nan 0.000 0.453 68 F N 1.322 121.184 119.950 -0.146 0.000 2.075 68 F HA -0.183 4.355 4.527 0.019 0.000 0.297 68 F C 2.070 177.673 175.800 -0.329 0.000 1.113 68 F CA 1.245 59.162 58.000 -0.138 0.000 1.218 68 F CB -0.150 38.926 39.000 0.127 0.000 0.984 68 F HN -0.044 nan 8.300 nan 0.000 0.472 69 L N -0.350 120.637 121.223 -0.394 0.000 2.042 69 L HA -0.246 4.105 4.340 0.019 0.000 0.210 69 L C 2.255 178.833 176.870 -0.486 0.000 1.076 69 L CA 2.038 56.525 54.840 -0.588 0.000 0.749 69 L CB -0.740 40.852 42.059 -0.779 0.000 0.893 69 L HN 0.241 nan 8.230 nan 0.000 0.432 70 T N -0.296 114.045 114.554 -0.355 0.000 2.746 70 T HA -0.291 4.071 4.350 0.019 0.000 0.267 70 T C 1.776 176.301 174.700 -0.290 0.000 1.039 70 T CA 1.801 63.742 62.100 -0.264 0.000 1.142 70 T CB -0.200 68.558 68.868 -0.184 0.000 0.866 70 T HN 0.380 nan 8.240 nan 0.000 0.444 71 M N 0.453 119.850 119.600 -0.339 0.000 2.086 71 M HA -0.100 4.392 4.480 0.019 0.000 0.261 71 M C 2.045 178.094 176.300 -0.418 0.000 1.067 71 M CA 1.746 56.841 55.300 -0.341 0.000 1.116 71 M CB -0.268 32.109 32.600 -0.371 0.000 1.348 71 M HN 0.137 nan 8.290 nan 0.000 0.407 72 M N 0.200 119.417 119.600 -0.639 0.000 2.175 72 M HA -0.066 4.425 4.480 0.019 0.000 0.264 72 M C 2.398 178.369 176.300 -0.548 0.000 1.063 72 M CA 1.620 56.478 55.300 -0.736 0.000 1.119 72 M CB -1.410 30.399 32.600 -1.319 0.000 1.377 72 M HN 0.518 nan 8.290 nan 0.000 0.415 73 A N 0.613 123.157 122.820 -0.461 0.000 1.968 73 A HA 0.016 4.348 4.320 0.019 0.000 0.217 73 A C 1.692 179.184 177.584 -0.152 0.000 1.169 73 A CA 1.122 53.015 52.037 -0.240 0.000 0.638 73 A CB -0.937 17.952 19.000 -0.185 0.000 0.812 73 A HN 0.483 nan 8.150 nan 0.000 0.446 74 R N 0.456 120.854 120.500 -0.170 0.000 2.404 74 R HA 0.474 4.826 4.340 0.019 0.000 0.315 74 R C 0.238 176.478 176.300 -0.100 0.000 1.032 74 R CA 0.490 56.519 56.100 -0.119 0.000 0.992 74 R CB -1.604 28.624 30.300 -0.120 0.000 0.959 74 R HN 0.890 nan 8.270 nan 0.000 0.428 75 K N 1.652 122.010 120.400 -0.070 0.000 2.338 75 K HA 0.664 4.996 4.320 0.019 0.000 0.290 75 K C 0.438 177.007 176.600 -0.052 0.000 1.069 75 K CA 0.401 56.655 56.287 -0.055 0.000 0.941 75 K CB 0.468 32.944 32.500 -0.039 0.000 1.023 75 K HN 1.576 nan 8.250 nan 0.000 0.477 76 M N 1.623 121.190 119.600 -0.054 0.000 2.300 76 M HA 0.748 5.240 4.480 0.019 0.000 0.348 76 M C 0.431 176.707 176.300 -0.040 0.000 1.151 76 M CA -0.623 54.649 55.300 -0.046 0.000 1.046 76 M CB 0.025 32.596 32.600 -0.048 0.000 1.647 76 M HN 1.146 nan 8.290 nan 0.000 0.451 77 K N 1.519 121.900 120.400 -0.032 0.000 2.177 77 K HA 0.831 5.163 4.320 0.019 0.000 0.238 77 K C 0.197 176.783 176.600 -0.023 0.000 1.015 77 K CA 0.139 56.408 56.287 -0.029 0.000 0.922 77 K CB -0.398 32.087 32.500 -0.024 0.000 1.127 77 K HN 1.657 nan 8.250 nan 0.000 0.469 78 D N -1.103 119.284 120.400 -0.021 0.000 2.346 78 D HA 0.476 5.128 4.640 0.019 0.000 0.249 78 D C 1.533 177.833 176.300 -0.001 0.000 1.308 78 D CA 2.156 56.150 54.000 -0.010 0.000 0.987 78 D CB -0.849 39.943 40.800 -0.013 0.000 1.114 78 D HN 1.940 nan 8.370 nan 0.000 0.529 79 T N -3.396 111.164 114.554 0.009 0.000 10.665 79 T HA -0.001 4.361 4.350 0.019 0.000 0.384 79 T C 1.015 175.723 174.700 0.012 0.000 1.689 79 T CA 2.705 64.812 62.100 0.011 0.000 2.678 79 T CB -2.583 66.288 68.868 0.005 0.000 2.663 79 T HN 1.912 nan 8.240 nan 0.000 0.987 80 D N 1.041 121.445 120.400 0.007 0.000 2.522 80 D HA 0.607 5.259 4.640 0.019 0.000 0.218 80 D C 0.623 176.933 176.300 0.015 0.000 1.149 80 D CA 0.936 54.940 54.000 0.007 0.000 0.981 80 D CB -0.858 39.940 40.800 -0.003 0.000 1.041 80 D HN 1.535 nan 8.370 nan 0.000 0.518 81 S N 0.463 116.178 115.700 0.025 0.000 4.012 81 S HA -0.136 4.346 4.470 0.019 0.000 0.494 81 S C 1.253 175.888 174.600 0.058 0.000 0.810 81 S CA 0.437 58.661 58.200 0.039 0.000 1.309 81 S CB -0.918 62.305 63.200 0.038 0.000 0.822 81 S HN 0.811 nan 8.310 nan 0.000 0.644 82 E N 1.235 121.472 120.200 0.062 0.000 2.152 82 E HA -0.130 4.232 4.350 0.019 0.000 0.192 82 E C 1.657 178.332 176.600 0.124 0.000 0.983 82 E CA 1.373 57.827 56.400 0.091 0.000 0.818 82 E CB 0.070 29.817 29.700 0.079 0.000 0.758 82 E HN 0.654 nan 8.360 nan 0.000 0.467 83 E N 0.615 120.870 120.200 0.092 0.000 2.274 83 E HA -0.124 4.237 4.350 0.019 0.000 0.194 83 E C 1.889 178.557 176.600 0.114 0.000 0.996 83 E CA 1.565 58.019 56.400 0.090 0.000 0.840 83 E CB -0.066 29.668 29.700 0.057 0.000 0.772 83 E HN 0.440 nan 8.360 nan 0.000 0.491 84 E N 0.475 120.745 120.200 0.115 0.000 2.107 84 E HA -0.046 4.315 4.350 0.019 0.000 0.191 84 E C 1.987 178.704 176.600 0.196 0.000 0.982 84 E CA 1.215 57.692 56.400 0.129 0.000 0.809 84 E CB -0.721 29.038 29.700 0.099 0.000 0.756 84 E HN 0.407 nan 8.360 nan 0.000 0.459 85 I N -0.332 120.371 120.570 0.222 0.000 2.315 85 I HA -0.153 4.029 4.170 0.019 0.000 0.248 85 I C 2.818 179.235 176.117 0.500 0.000 1.117 85 I CA 1.353 62.853 61.300 0.335 0.000 1.404 85 I CB -0.017 38.125 38.000 0.237 0.000 1.071 85 I HN 0.172 nan 8.210 nan 0.000 0.419 86 R N 1.545 122.281 120.500 0.393 0.000 2.092 86 R HA -0.153 4.198 4.340 0.019 0.000 0.231 86 R C 2.326 178.787 176.300 0.269 0.000 1.119 86 R CA 2.047 58.345 56.100 0.330 0.000 0.970 86 R CB -0.806 29.559 30.300 0.107 0.000 0.864 86 R HN 0.416 nan 8.270 nan 0.000 0.440 87 E N -0.004 120.322 120.200 0.211 0.000 2.077 87 E HA -0.069 4.292 4.350 0.019 0.000 0.193 87 E C 2.029 178.742 176.600 0.188 0.000 0.989 87 E CA 1.440 57.932 56.400 0.154 0.000 0.800 87 E CB -1.050 28.720 29.700 0.118 0.000 0.746 87 E HN 0.567 nan 8.360 nan 0.000 0.452 88 A N -0.258 122.739 122.820 0.294 0.000 1.902 88 A HA 0.064 4.395 4.320 0.019 0.000 0.217 88 A C 2.214 180.031 177.584 0.388 0.000 1.181 88 A CA 1.644 53.914 52.037 0.389 0.000 0.623 88 A CB -0.639 18.701 19.000 0.568 0.000 0.818 88 A HN 0.588 nan 8.150 nan 0.000 0.443 89 F N 0.905 120.933 119.950 0.130 0.000 2.095 89 F HA -0.195 4.346 4.527 0.022 0.000 0.298 89 F C 2.406 178.160 175.800 -0.077 0.000 1.104 89 F CA 1.957 59.769 58.000 -0.313 0.000 1.232 89 F CB -0.252 38.664 39.000 -0.141 0.000 0.987 89 F HN 0.129 nan 8.300 nan 0.000 0.475 90 R N -0.061 120.450 120.500 0.018 0.000 2.152 90 R HA -0.121 4.230 4.340 0.019 0.000 0.232 90 R C 2.253 178.479 176.300 -0.124 0.000 1.117 90 R CA 1.571 57.623 56.100 -0.080 0.000 0.981 90 R CB -0.905 29.401 30.300 0.010 0.000 0.870 90 R HN 0.471 nan 8.270 nan 0.000 0.451 91 V N -2.022 117.822 119.914 -0.117 0.000 2.809 91 V HA -0.099 4.033 4.120 0.019 0.000 0.256 91 V C 1.581 177.486 176.094 -0.315 0.000 1.080 91 V CA 1.390 63.559 62.300 -0.218 0.000 1.102 91 V CB -0.518 31.140 31.823 -0.275 0.000 0.705 91 V HN 0.015 nan 8.190 nan 0.000 0.475 92 F N 0.955 120.780 119.950 -0.208 0.000 2.274 92 F HA 0.286 4.822 4.527 0.015 0.000 0.288 92 F C 1.489 177.107 175.800 -0.302 0.000 1.069 92 F CA 1.026 58.886 58.000 -0.233 0.000 1.343 92 F CB -0.277 38.551 39.000 -0.286 0.000 1.089 92 F HN 0.197 nan 8.300 nan 0.000 0.517 93 D N 1.041 121.252 120.400 -0.316 0.000 2.671 93 D HA 0.152 4.804 4.640 0.019 0.000 0.228 93 D C 1.519 177.720 176.300 -0.165 0.000 1.102 93 D CA 0.360 54.156 54.000 -0.340 0.000 1.044 93 D CB 0.137 40.527 40.800 -0.683 0.000 1.113 93 D HN 0.218 nan 8.370 nan 0.000 0.480 94 K N 1.845 122.196 120.400 -0.082 0.000 2.059 94 K HA -0.223 4.109 4.320 0.019 0.000 0.212 94 K C 1.387 177.971 176.600 -0.026 0.000 1.050 94 K CA 2.063 58.326 56.287 -0.040 0.000 0.927 94 K CB -0.910 31.596 32.500 0.009 0.000 0.714 94 K HN 0.604 nan 8.250 nan 0.000 0.447 95 D N -2.025 118.369 120.400 -0.011 0.000 2.349 95 D HA 0.164 4.816 4.640 0.019 0.000 0.224 95 D C 1.170 177.472 176.300 0.003 0.000 1.029 95 D CA 0.717 54.719 54.000 0.004 0.000 0.879 95 D CB -0.578 40.236 40.800 0.022 0.000 0.906 95 D HN 0.767 nan 8.370 nan 0.000 0.528 96 G N 1.929 110.718 108.800 -0.018 0.000 2.212 96 G HA2 -0.419 3.552 3.960 0.019 0.000 0.267 96 G HA3 -0.419 3.552 3.960 0.019 0.000 0.267 96 G C 0.886 175.805 174.900 0.032 0.000 1.002 96 G CA 0.648 45.744 45.100 -0.006 0.000 0.729 96 G HN 0.615 nan 8.290 nan 0.000 0.517 97 N N 0.435 119.169 118.700 0.057 0.000 2.521 97 N HA 0.237 4.988 4.740 0.019 0.000 0.188 97 N C 1.698 177.302 175.510 0.157 0.000 1.146 97 N CA 1.214 54.334 53.050 0.116 0.000 0.893 97 N CB -0.306 38.267 38.487 0.142 0.000 0.975 97 N HN 1.593 nan 8.380 nan 0.000 0.451 98 G N -0.916 107.945 108.800 0.103 0.000 2.175 98 G HA2 -0.245 3.726 3.960 0.019 0.000 0.244 98 G HA3 -0.245 3.726 3.960 0.019 0.000 0.244 98 G C -0.592 174.232 174.900 -0.125 0.000 0.982 98 G CA 0.256 45.373 45.100 0.028 0.000 0.641 98 G HN 0.433 nan 8.290 nan 0.000 0.527 99 Y N -0.064 120.340 120.300 0.175 0.000 2.373 99 Y HA 0.628 5.189 4.550 0.019 0.000 0.336 99 Y C 0.602 176.505 175.900 0.006 0.000 0.979 99 Y CA -1.166 57.019 58.100 0.141 0.000 1.080 99 Y CB 1.389 39.903 38.460 0.089 0.000 1.190 99 Y HN 0.097 nan 8.280 nan 0.000 0.446 100 I N 3.935 124.574 120.570 0.115 0.000 2.363 100 I HA 0.165 4.347 4.170 0.019 0.000 0.292 100 I C 0.464 176.612 176.117 0.053 0.000 1.075 100 I CA -0.132 61.158 61.300 -0.017 0.000 1.333 100 I CB 0.368 38.305 38.000 -0.105 0.000 1.415 100 I HN 0.651 nan 8.210 nan 0.000 0.502 101 S N 5.018 120.735 115.700 0.028 0.000 2.681 101 S HA 0.504 4.985 4.470 0.019 0.000 0.270 101 S C 1.203 175.792 174.600 -0.019 0.000 1.209 101 S CA -0.201 58.007 58.200 0.012 0.000 0.988 101 S CB 1.719 64.917 63.200 -0.003 0.000 1.006 101 S HN 0.653 nan 8.310 nan 0.000 0.558 102 A N 0.647 123.449 122.820 -0.029 0.000 1.930 102 A HA 0.241 4.573 4.320 0.019 0.000 0.217 102 A C 2.292 179.818 177.584 -0.096 0.000 1.175 102 A CA 1.518 53.530 52.037 -0.041 0.000 0.627 102 A CB -1.584 17.398 19.000 -0.030 0.000 0.815 102 A HN 1.288 nan 8.150 nan 0.000 0.443 103 A N -0.351 122.383 122.820 -0.143 0.000 2.014 103 A HA -0.076 4.256 4.320 0.019 0.000 0.218 103 A C 1.867 179.113 177.584 -0.563 0.000 1.163 103 A CA 1.407 53.247 52.037 -0.329 0.000 0.652 103 A CB -0.354 18.503 19.000 -0.239 0.000 0.808 103 A HN 0.618 nan 8.150 nan 0.000 0.449 104 E N -0.525 119.527 120.200 -0.245 0.000 2.152 104 E HA -0.035 4.327 4.350 0.019 0.000 0.192 104 E C 1.898 178.505 176.600 0.011 0.000 0.983 104 E CA 0.533 56.866 56.400 -0.112 0.000 0.818 104 E CB -0.118 29.575 29.700 -0.013 0.000 0.758 104 E HN 0.616 nan 8.360 nan 0.000 0.467 105 L N 0.711 121.950 121.223 0.026 0.000 2.072 105 L HA -0.119 4.232 4.340 0.019 0.000 0.205 105 L C 2.653 179.584 176.870 0.102 0.000 1.079 105 L CA 0.964 55.890 54.840 0.144 0.000 0.752 105 L CB -0.057 42.035 42.059 0.055 0.000 0.906 105 L HN 0.034 nan 8.230 nan 0.000 0.436 106 R N -1.068 119.421 120.500 -0.019 0.000 2.096 106 R HA -0.193 4.158 4.340 0.019 0.000 0.235 106 R C 2.147 178.497 176.300 0.083 0.000 1.127 106 R CA 1.764 57.865 56.100 0.001 0.000 0.968 106 R CB -0.284 29.983 30.300 -0.055 0.000 0.861 106 R HN 0.551 nan 8.270 nan 0.000 0.440 107 H N -1.144 117.950 119.070 0.040 0.000 2.353 107 H HA -0.092 4.466 4.556 0.003 0.000 0.300 107 H C 2.120 177.447 175.328 -0.002 0.000 1.090 107 H CA 1.263 57.318 56.048 0.013 0.000 1.327 107 H CB 0.189 29.952 29.762 0.002 0.000 1.383 107 H HN 0.015 nan 8.280 nan 0.000 0.508 108 V N 0.975 120.965 119.914 0.126 0.000 2.343 108 V HA -0.272 3.860 4.120 0.019 0.000 0.247 108 V C 2.333 178.445 176.094 0.031 0.000 1.051 108 V CA 1.375 63.681 62.300 0.010 0.000 1.036 108 V CB -0.289 31.481 31.823 -0.088 0.000 0.654 108 V HN 0.443 nan 8.190 nan 0.000 0.451 109 M N -0.496 119.159 119.600 0.092 0.000 2.175 109 M HA -0.107 4.385 4.480 0.019 0.000 0.264 109 M C 2.299 178.626 176.300 0.045 0.000 1.063 109 M CA 1.687 57.034 55.300 0.077 0.000 1.119 109 M CB -1.603 31.055 32.600 0.098 0.000 1.377 109 M HN 0.370 nan 8.290 nan 0.000 0.415 110 T N 0.859 115.448 114.554 0.058 0.000 2.720 110 T HA -0.146 4.216 4.350 0.019 0.000 0.268 110 T C 1.681 176.386 174.700 0.009 0.000 1.037 110 T CA 1.763 63.887 62.100 0.040 0.000 1.144 110 T CB -0.391 68.515 68.868 0.063 0.000 0.864 110 T HN 0.427 nan 8.240 nan 0.000 0.444 111 N N 0.486 119.186 118.700 -0.001 0.000 2.120 111 N HA 0.035 4.787 4.740 0.019 0.000 0.188 111 N C 1.545 177.026 175.510 -0.048 0.000 1.024 111 N CA 0.767 53.799 53.050 -0.031 0.000 0.852 111 N CB -0.233 38.227 38.487 -0.046 0.000 1.003 111 N HN 0.281 nan 8.380 nan 0.000 0.424 112 L N -0.799 120.394 121.223 -0.049 0.000 2.551 112 L HA 0.078 4.429 4.340 0.019 0.000 0.228 112 L C 1.155 177.990 176.870 -0.059 0.000 1.153 112 L CA 0.451 55.246 54.840 -0.076 0.000 0.851 112 L CB -0.291 41.722 42.059 -0.077 0.000 0.959 112 L HN 0.371 nan 8.230 nan 0.000 0.451 113 G N 0.436 109.217 108.800 -0.032 0.000 2.141 113 G HA2 -0.284 3.688 3.960 0.019 0.000 0.242 113 G HA3 -0.284 3.688 3.960 0.019 0.000 0.242 113 G C 0.044 174.940 174.900 -0.007 0.000 0.982 113 G CA 0.045 45.131 45.100 -0.023 0.000 0.662 113 G HN 0.368 nan 8.290 nan 0.000 0.527 114 E N 0.853 121.057 120.200 0.005 0.000 2.200 114 E HA 0.627 4.989 4.350 0.019 0.000 0.283 114 E C 0.491 177.106 176.600 0.025 0.000 1.015 114 E CA 0.415 56.827 56.400 0.020 0.000 0.819 114 E CB 0.461 30.184 29.700 0.038 0.000 1.081 114 E HN 0.673 nan 8.360 nan 0.000 0.397 115 K N 5.282 125.695 120.400 0.021 0.000 2.263 115 K HA 0.401 4.733 4.320 0.019 0.000 0.282 115 K C -0.739 175.876 176.600 0.025 0.000 1.089 115 K CA -0.299 56.001 56.287 0.021 0.000 0.907 115 K CB 0.080 32.589 32.500 0.015 0.000 1.148 115 K HN 0.556 nan 8.250 nan 0.000 0.470 116 L N 2.519 123.759 121.223 0.029 0.000 2.346 116 L HA 0.557 4.909 4.340 0.019 0.000 0.274 116 L C 0.904 177.788 176.870 0.023 0.000 1.007 116 L CA -1.095 53.762 54.840 0.028 0.000 0.818 116 L CB 2.522 44.603 42.059 0.036 0.000 1.284 116 L HN 0.895 nan 8.230 nan 0.000 0.424 117 T N -2.851 111.714 114.554 0.019 0.000 2.902 117 T HA 0.194 4.555 4.350 0.019 0.000 0.280 117 T C 0.549 175.256 174.700 0.013 0.000 0.992 117 T CA -0.650 61.459 62.100 0.015 0.000 1.015 117 T CB 1.404 70.279 68.868 0.012 0.000 1.044 117 T HN 0.540 nan 8.240 nan 0.000 0.520 118 D N -0.180 120.226 120.400 0.010 0.000 2.221 118 D HA -0.118 4.534 4.640 0.019 0.000 0.204 118 D C 1.817 178.120 176.300 0.006 0.000 0.982 118 D CA 1.256 55.260 54.000 0.007 0.000 0.857 118 D CB -0.016 40.787 40.800 0.005 0.000 0.934 118 D HN 0.848 nan 8.370 nan 0.000 0.475 119 E N 0.731 120.935 120.200 0.006 0.000 2.106 119 E HA -0.213 4.148 4.350 0.019 0.000 0.192 119 E C 1.494 178.098 176.600 0.007 0.000 0.984 119 E CA 0.886 57.289 56.400 0.006 0.000 0.806 119 E CB 0.121 29.824 29.700 0.005 0.000 0.750 119 E HN 0.369 nan 8.360 nan 0.000 0.458 120 E N -0.040 120.166 120.200 0.010 0.000 2.107 120 E HA -0.116 4.245 4.350 0.019 0.000 0.191 120 E C 2.209 178.818 176.600 0.015 0.000 0.982 120 E CA 1.142 57.550 56.400 0.014 0.000 0.809 120 E CB 0.224 29.935 29.700 0.018 0.000 0.756 120 E HN 0.151 nan 8.360 nan 0.000 0.459 121 V N 1.929 121.852 119.914 0.014 0.000 2.358 121 V HA -0.213 3.919 4.120 0.019 0.000 0.246 121 V C 1.604 177.701 176.094 0.007 0.000 1.047 121 V CA 1.789 64.096 62.300 0.012 0.000 1.035 121 V CB -0.432 31.394 31.823 0.005 0.000 0.658 121 V HN 0.143 nan 8.190 nan 0.000 0.452 122 D N -0.058 120.345 120.400 0.004 0.000 2.144 122 D HA -0.152 4.500 4.640 0.019 0.000 0.200 122 D C 2.204 178.507 176.300 0.005 0.000 0.978 122 D CA 1.281 55.283 54.000 0.003 0.000 0.833 122 D CB -0.141 40.660 40.800 0.002 0.000 0.961 122 D HN 0.467 nan 8.370 nan 0.000 0.470 123 E N 0.088 120.291 120.200 0.005 0.000 2.150 123 E HA -0.067 4.294 4.350 0.019 0.000 0.193 123 E C 1.976 178.579 176.600 0.005 0.000 0.985 123 E CA 0.776 57.178 56.400 0.004 0.000 0.814 123 E CB -0.115 29.587 29.700 0.004 0.000 0.752 123 E HN 0.251 nan 8.360 nan 0.000 0.466 124 M N -0.555 119.049 119.600 0.008 0.000 2.236 124 M HA -0.054 4.437 4.480 0.019 0.000 0.266 124 M C 1.624 177.927 176.300 0.004 0.000 1.070 124 M CA 0.645 55.950 55.300 0.008 0.000 1.137 124 M CB 0.008 32.617 32.600 0.015 0.000 1.378 124 M HN 0.149 nan 8.290 nan 0.000 0.426 125 I N -0.118 120.456 120.570 0.007 0.000 2.233 125 I HA -0.234 3.948 4.170 0.019 0.000 0.243 125 I C 2.434 178.561 176.117 0.016 0.000 1.093 125 I CA 1.420 62.727 61.300 0.013 0.000 1.380 125 I CB -1.084 36.924 38.000 0.012 0.000 1.067 125 I HN 0.346 nan 8.210 nan 0.000 0.413 126 R N 1.237 121.743 120.500 0.011 0.000 2.096 126 R HA -0.211 4.141 4.340 0.019 0.000 0.240 126 R C 2.066 178.371 176.300 0.008 0.000 1.139 126 R CA 1.832 57.938 56.100 0.009 0.000 0.952 126 R CB -0.093 30.210 30.300 0.005 0.000 0.854 126 R HN 0.393 nan 8.270 nan 0.000 0.436 127 E N -0.926 119.276 120.200 0.003 0.000 2.268 127 E HA -0.146 4.215 4.350 0.019 0.000 0.195 127 E C 1.477 178.075 176.600 -0.002 0.000 0.995 127 E CA 0.946 57.345 56.400 -0.002 0.000 0.836 127 E CB 0.122 29.818 29.700 -0.007 0.000 0.763 127 E HN 0.475 nan 8.360 nan 0.000 0.491 128 A N 0.862 123.686 122.820 0.006 0.000 2.085 128 A HA -0.008 4.324 4.320 0.019 0.000 0.208 128 A C 0.765 178.366 177.584 0.028 0.000 1.191 128 A CA -0.214 51.829 52.037 0.011 0.000 0.799 128 A CB 0.326 19.340 19.000 0.024 0.000 0.877 128 A HN 0.063 nan 8.150 nan 0.000 0.473 129 D N -0.014 120.407 120.400 0.034 0.000 2.417 129 D HA 0.249 4.901 4.640 0.019 0.000 0.250 129 D C 0.814 177.132 176.300 0.030 0.000 1.166 129 D CA 0.351 54.378 54.000 0.043 0.000 0.881 129 D CB 0.382 41.206 40.800 0.040 0.000 1.164 129 D HN 0.317 nan 8.370 nan 0.000 0.467 130 I N 1.895 122.485 120.570 0.034 0.000 3.136 130 I HA -0.027 4.155 4.170 0.019 0.000 0.262 130 I C 1.588 177.720 176.117 0.025 0.000 1.132 130 I CA 0.016 61.329 61.300 0.022 0.000 1.450 130 I CB -0.050 37.960 38.000 0.016 0.000 1.315 130 I HN 0.406 nan 8.210 nan 0.000 0.460 131 D N 1.286 121.709 120.400 0.037 0.000 2.371 131 D HA -0.033 4.618 4.640 0.019 0.000 0.221 131 D C 1.532 177.849 176.300 0.029 0.000 0.986 131 D CA 0.946 54.968 54.000 0.035 0.000 0.899 131 D CB -0.341 40.489 40.800 0.050 0.000 0.902 131 D HN 0.409 nan 8.370 nan 0.000 0.530 132 G N 1.568 110.384 108.800 0.028 0.000 2.160 132 G HA2 -0.308 3.663 3.960 0.019 0.000 0.251 132 G HA3 -0.308 3.663 3.960 0.019 0.000 0.251 132 G C 0.535 175.443 174.900 0.014 0.000 1.008 132 G CA 0.529 45.640 45.100 0.019 0.000 0.724 132 G HN 0.573 nan 8.290 nan 0.000 0.514 133 D N -0.043 120.369 120.400 0.019 0.000 2.349 133 D HA 0.307 4.959 4.640 0.019 0.000 0.224 133 D C 1.764 178.058 176.300 -0.010 0.000 1.029 133 D CA 0.619 54.617 54.000 -0.004 0.000 0.879 133 D CB -0.671 40.118 40.800 -0.018 0.000 0.906 133 D HN 1.584 nan 8.370 nan 0.000 0.528 134 G N 0.028 108.834 108.800 0.011 0.000 2.153 134 G HA2 -0.278 3.694 3.960 0.019 0.000 0.252 134 G HA3 -0.278 3.694 3.960 0.019 0.000 0.252 134 G C -0.037 174.877 174.900 0.022 0.000 0.994 134 G CA 0.387 45.493 45.100 0.010 0.000 0.698 134 G HN 0.520 nan 8.290 nan 0.000 0.521 135 Q N -1.659 118.173 119.800 0.055 0.000 2.501 135 Q HA 0.637 4.989 4.340 0.019 0.000 0.288 135 Q C -1.035 175.077 176.000 0.188 0.000 1.051 135 Q CA -1.016 54.855 55.803 0.113 0.000 0.788 135 Q CB 2.908 31.713 28.738 0.111 0.000 1.469 135 Q HN 0.234 nan 8.270 nan 0.000 0.416 136 V N 2.913 122.964 119.914 0.229 0.000 2.350 136 V HA 0.243 4.374 4.120 0.019 0.000 0.285 136 V C -0.385 175.899 176.094 0.315 0.000 1.014 136 V CA -0.848 61.596 62.300 0.240 0.000 0.831 136 V CB 0.861 32.806 31.823 0.204 0.000 1.000 136 V HN 0.739 nan 8.190 nan 0.000 0.433 137 N N 3.284 122.119 118.700 0.224 0.000 2.434 137 N HA 0.126 4.878 4.740 0.019 0.000 0.266 137 N C 0.869 176.339 175.510 -0.066 0.000 1.223 137 N CA -0.675 52.378 53.050 0.004 0.000 0.972 137 N CB 0.556 38.946 38.487 -0.162 0.000 1.207 137 N HN 0.425 nan 8.380 nan 0.000 0.525 138 Y N 0.109 120.080 120.300 -0.548 0.000 2.151 138 Y HA -0.247 4.314 4.550 0.018 0.000 0.284 138 Y C 1.538 177.263 175.900 -0.291 0.000 1.166 138 Y CA 2.192 59.793 58.100 -0.831 0.000 1.163 138 Y CB -0.162 37.777 38.460 -0.868 0.000 0.974 138 Y HN 0.674 nan 8.280 nan 0.000 0.511 139 E N 0.204 120.262 120.200 -0.235 0.000 2.051 139 E HA -0.185 4.176 4.350 0.019 0.000 0.192 139 E C 2.088 178.597 176.600 -0.153 0.000 0.991 139 E CA 1.886 58.171 56.400 -0.192 0.000 0.799 139 E CB -0.349 29.309 29.700 -0.071 0.000 0.748 139 E HN 0.612 nan 8.360 nan 0.000 0.449 140 E N -0.331 119.831 120.200 -0.063 0.000 2.110 140 E HA -0.166 4.196 4.350 0.019 0.000 0.193 140 E C 1.792 178.391 176.600 -0.002 0.000 0.988 140 E CA 0.751 57.145 56.400 -0.011 0.000 0.804 140 E CB -0.224 29.508 29.700 0.053 0.000 0.745 140 E HN 0.184 nan 8.360 nan 0.000 0.458 141 F N 1.148 120.997 119.950 -0.168 0.000 2.102 141 F HA -0.214 4.324 4.527 0.019 0.000 0.298 141 F C 2.113 177.789 175.800 -0.207 0.000 1.105 141 F CA 0.997 58.913 58.000 -0.139 0.000 1.239 141 F CB -0.266 38.698 39.000 -0.061 0.000 0.991 141 F HN -0.203 nan 8.300 nan 0.000 0.474 142 V N 0.603 120.350 119.914 -0.278 0.000 2.252 142 V HA -0.378 3.754 4.120 0.019 0.000 0.249 142 V C 2.384 178.331 176.094 -0.244 0.000 1.056 142 V CA 2.412 64.513 62.300 -0.331 0.000 1.022 142 V CB -0.878 30.709 31.823 -0.394 0.000 0.641 142 V HN 0.411 nan 8.190 nan 0.000 0.445 143 Q N -0.950 118.739 119.800 -0.186 0.000 2.096 143 Q HA -0.287 4.065 4.340 0.019 0.000 0.204 143 Q C 2.289 178.205 176.000 -0.139 0.000 0.982 143 Q CA 2.178 57.902 55.803 -0.132 0.000 0.850 143 Q CB -0.333 28.349 28.738 -0.092 0.000 0.901 143 Q HN 0.674 nan 8.270 nan 0.000 0.422 144 M N -0.030 119.467 119.600 -0.171 0.000 2.144 144 M HA -0.243 4.249 4.480 0.019 0.000 0.260 144 M C 1.857 178.046 176.300 -0.185 0.000 1.067 144 M CA 1.412 56.609 55.300 -0.171 0.000 1.095 144 M CB 0.063 32.531 32.600 -0.220 0.000 1.365 144 M HN 0.215 nan 8.290 nan 0.000 0.406 145 M N 0.179 119.623 119.600 -0.259 0.000 2.081 145 M HA -0.022 4.469 4.480 0.019 0.000 0.261 145 M C 1.676 177.904 176.300 -0.121 0.000 1.075 145 M CA 1.556 56.732 55.300 -0.207 0.000 1.133 145 M CB -1.647 30.801 32.600 -0.252 0.000 1.330 145 M HN 0.393 nan 8.290 nan 0.000 0.414 146 T N 0.000 114.485 114.554 -0.115 0.000 3.816 146 T HA 0.000 4.362 4.350 0.019 0.000 0.228 146 T CA 0.000 62.053 62.100 -0.078 0.000 1.349 146 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658