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 1lvc_1_E DATA FIRST_RESID 5 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADIDGDG QVNYEEFVQM MTA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.688 174.700 -0.020 0.000 1.109 5 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 5 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 6 E N -0.443 119.734 120.200 -0.038 0.000 2.684 6 E HA 0.190 4.541 4.350 0.001 0.000 0.204 6 E C 1.477 178.034 176.600 -0.072 0.000 0.900 6 E CA 0.149 56.523 56.400 -0.044 0.000 1.481 6 E CB 0.454 30.134 29.700 -0.033 0.000 1.468 6 E HN 0.672 nan 8.360 nan 0.000 0.778 7 E N 0.433 120.584 120.200 -0.081 0.000 2.046 7 E HA -0.160 4.191 4.350 0.001 0.000 0.190 7 E C 2.076 178.558 176.600 -0.197 0.000 0.982 7 E CA 0.849 57.185 56.400 -0.107 0.000 0.800 7 E CB 0.269 29.920 29.700 -0.081 0.000 0.756 7 E HN 0.162 nan 8.360 nan 0.000 0.449 8 Q N 0.459 120.120 119.800 -0.231 0.000 1.985 8 Q HA -0.202 4.139 4.340 0.001 0.000 0.207 8 Q C 2.355 177.908 176.000 -0.745 0.000 0.996 8 Q CA 1.431 56.950 55.803 -0.473 0.000 0.851 8 Q CB -0.464 28.119 28.738 -0.258 0.000 0.921 8 Q HN 0.443 nan 8.270 nan 0.000 0.418 9 I N 0.599 120.969 120.570 -0.333 0.000 2.800 9 I HA -0.217 3.954 4.170 0.001 0.000 0.266 9 I C 1.850 177.883 176.117 -0.141 0.000 1.249 9 I CA 0.842 62.055 61.300 -0.144 0.000 1.458 9 I CB -0.292 37.702 38.000 -0.009 0.000 1.093 9 I HN 0.048 nan 8.210 nan 0.000 0.466 10 A N -0.155 122.555 122.820 -0.183 0.000 2.308 10 A HA 0.061 4.382 4.320 0.001 0.000 0.217 10 A C 1.938 179.460 177.584 -0.103 0.000 1.216 10 A CA 0.235 52.213 52.037 -0.098 0.000 0.864 10 A CB -0.100 18.854 19.000 -0.076 0.000 0.902 10 A HN 0.388 nan 8.150 nan 0.000 0.499 11 E N -0.939 119.111 120.200 -0.251 0.000 2.152 11 E HA 0.050 4.401 4.350 0.001 0.000 0.195 11 E C 1.068 177.657 176.600 -0.018 0.000 0.934 11 E CA 0.390 56.675 56.400 -0.191 0.000 0.869 11 E CB -0.195 29.303 29.700 -0.336 0.000 0.842 11 E HN 0.522 nan 8.360 nan 0.000 0.472 12 F N 2.174 122.178 119.950 0.090 0.000 2.236 12 F HA -0.146 4.382 4.527 0.001 0.000 0.302 12 F C 2.231 178.199 175.800 0.281 0.000 1.073 12 F CA 1.008 59.097 58.000 0.148 0.000 1.336 12 F CB -0.448 38.441 39.000 -0.185 0.000 1.040 12 F HN -0.061 nan 8.300 nan 0.000 0.507 13 K N 0.237 120.840 120.400 0.338 0.000 2.243 13 K HA -0.121 4.200 4.320 0.001 0.000 0.201 13 K C 2.091 178.943 176.600 0.420 0.000 1.051 13 K CA 0.616 57.149 56.287 0.411 0.000 0.970 13 K CB 0.042 32.695 32.500 0.255 0.000 0.755 13 K HN 0.092 nan 8.250 nan 0.000 0.465 14 E N 0.980 121.342 120.200 0.271 0.000 2.001 14 E HA -0.128 4.223 4.350 0.001 0.000 0.193 14 E C 1.795 178.547 176.600 0.253 0.000 0.994 14 E CA 1.415 57.945 56.400 0.217 0.000 0.815 14 E CB -0.234 29.540 29.700 0.125 0.000 0.770 14 E HN 0.338 nan 8.360 nan 0.000 0.453 15 A N 0.380 123.352 122.820 0.254 0.000 2.019 15 A HA -0.167 4.154 4.320 0.001 0.000 0.219 15 A C 2.094 179.821 177.584 0.240 0.000 1.164 15 A CA 1.048 53.218 52.037 0.223 0.000 0.644 15 A CB -0.888 18.241 19.000 0.216 0.000 0.805 15 A HN 0.352 nan 8.150 nan 0.000 0.449 16 F N 1.313 121.359 119.950 0.160 0.000 2.236 16 F HA -0.158 4.369 4.527 0.001 0.000 0.302 16 F C 2.006 177.804 175.800 -0.004 0.000 1.073 16 F CA 1.802 59.819 58.000 0.029 0.000 1.336 16 F CB 0.011 39.035 39.000 0.040 0.000 1.040 16 F HN 0.184 nan 8.300 nan 0.000 0.507 17 S N -0.088 115.752 115.700 0.233 0.000 2.605 17 S HA 0.119 4.590 4.470 0.001 0.000 0.217 17 S C 1.874 176.540 174.600 0.110 0.000 0.958 17 S CA -0.203 58.104 58.200 0.179 0.000 0.919 17 S CB -0.103 63.290 63.200 0.321 0.000 0.780 17 S HN 0.369 nan 8.310 nan 0.000 0.507 18 L N 0.226 121.505 121.223 0.092 0.000 2.156 18 L HA 0.265 4.606 4.340 0.001 0.000 0.208 18 L C 0.143 177.100 176.870 0.145 0.000 1.095 18 L CA 1.105 56.003 54.840 0.096 0.000 0.770 18 L CB 0.164 42.274 42.059 0.084 0.000 0.914 18 L HN 0.384 nan 8.230 nan 0.000 0.439 19 F N 0.180 120.064 119.950 -0.111 0.000 2.949 19 F HA 0.249 4.777 4.527 0.001 0.000 0.376 19 F C -1.313 174.379 175.800 -0.181 0.000 1.205 19 F CA -1.046 56.879 58.000 -0.124 0.000 1.155 19 F CB 0.788 39.714 39.000 -0.123 0.000 1.495 19 F HN -0.144 nan 8.300 nan 0.000 0.551 20 D N 5.072 125.462 120.400 -0.017 0.000 2.445 20 D HA 0.083 4.724 4.640 0.001 0.000 0.236 20 D C -0.306 175.944 176.300 -0.082 0.000 1.315 20 D CA -0.282 53.567 54.000 -0.251 0.000 0.924 20 D CB 0.978 41.621 40.800 -0.261 0.000 1.447 20 D HN 0.213 nan 8.370 nan 0.000 0.532 21 K N 1.717 122.075 120.400 -0.070 0.000 2.743 21 K HA 0.052 4.373 4.320 0.001 0.000 0.219 21 K C -0.167 176.421 176.600 -0.020 0.000 1.003 21 K CA 0.301 56.598 56.287 0.017 0.000 1.156 21 K CB 0.180 32.717 32.500 0.062 0.000 0.932 21 K HN 0.448 nan 8.250 nan 0.000 0.490 22 D N -1.759 118.614 120.400 -0.045 0.000 2.525 22 D HA 0.095 4.736 4.640 0.001 0.000 0.248 22 D C 1.199 177.507 176.300 0.012 0.000 1.000 22 D CA 1.128 55.111 54.000 -0.029 0.000 0.923 22 D CB 0.640 41.405 40.800 -0.058 0.000 1.101 22 D HN 0.287 nan 8.370 nan 0.000 0.493 23 G N 0.515 109.331 108.800 0.028 0.000 2.527 23 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 23 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 23 G C 0.400 175.372 174.900 0.121 0.000 1.177 23 G CA 0.259 45.400 45.100 0.069 0.000 0.695 23 G HN 0.278 nan 8.290 nan 0.000 0.517 24 D N 2.525 122.995 120.400 0.117 0.000 2.504 24 D HA 0.374 5.014 4.640 0.001 0.000 0.243 24 D C 1.732 178.225 176.300 0.322 0.000 1.203 24 D CA 1.126 55.235 54.000 0.181 0.000 0.847 24 D CB -0.663 40.211 40.800 0.124 0.000 0.973 24 D HN 1.410 nan 8.370 nan 0.000 0.490 25 G N 2.098 111.109 108.800 0.352 0.000 2.258 25 G HA2 -0.303 3.658 3.960 0.001 0.000 0.274 25 G HA3 -0.303 3.658 3.960 0.001 0.000 0.274 25 G C 0.612 175.556 174.900 0.073 0.000 1.021 25 G CA 0.885 46.158 45.100 0.288 0.000 0.798 25 G HN 0.410 nan 8.290 nan 0.000 0.507 26 T N -0.849 113.723 114.554 0.030 0.000 3.145 26 T HA 0.641 4.991 4.350 0.001 0.000 0.348 26 T C 0.917 175.536 174.700 -0.135 0.000 1.299 26 T CA -0.330 61.763 62.100 -0.012 0.000 1.037 26 T CB 0.700 69.580 68.868 0.020 0.000 1.122 26 T HN 0.981 nan 8.240 nan 0.000 0.600 27 I N 0.522 120.955 120.570 -0.228 0.000 3.640 27 I HA 0.814 4.985 4.170 0.001 0.000 0.288 27 I C 0.212 176.194 176.117 -0.224 0.000 1.248 27 I CA -1.076 60.024 61.300 -0.333 0.000 0.911 27 I CB 1.308 38.975 38.000 -0.555 0.000 1.533 27 I HN 0.514 nan 8.210 nan 0.000 0.686 28 T N -2.786 111.616 114.554 -0.253 0.000 2.916 28 T HA 0.353 4.703 4.350 0.001 0.000 0.292 28 T C 0.501 175.104 174.700 -0.161 0.000 1.064 28 T CA -0.491 61.506 62.100 -0.172 0.000 1.011 28 T CB 1.448 70.221 68.868 -0.159 0.000 1.152 28 T HN 0.632 nan 8.240 nan 0.000 0.510 29 T N 0.554 115.044 114.554 -0.107 0.000 3.035 29 T HA 0.024 4.374 4.350 0.001 0.000 0.268 29 T C 1.578 176.226 174.700 -0.087 0.000 1.109 29 T CA 0.758 62.805 62.100 -0.088 0.000 1.119 29 T CB -0.212 68.623 68.868 -0.055 0.000 0.900 29 T HN 0.620 nan 8.240 nan 0.000 0.503 30 K N 1.336 121.681 120.400 -0.093 0.000 2.283 30 K HA -0.084 4.237 4.320 0.001 0.000 0.202 30 K C 1.922 178.473 176.600 -0.082 0.000 1.048 30 K CA 1.064 57.306 56.287 -0.075 0.000 0.948 30 K CB 0.034 32.491 32.500 -0.071 0.000 0.742 30 K HN 0.638 nan 8.250 nan 0.000 0.458 31 E N -0.158 119.960 120.200 -0.136 0.000 2.601 31 E HA 0.019 4.370 4.350 0.001 0.000 0.219 31 E C 1.497 177.996 176.600 -0.169 0.000 0.964 31 E CA -0.121 56.191 56.400 -0.147 0.000 1.050 31 E CB 0.015 29.547 29.700 -0.280 0.000 1.068 31 E HN 0.006 nan 8.360 nan 0.000 0.496 32 L N 1.870 122.995 121.223 -0.163 0.000 2.046 32 L HA 0.075 4.416 4.340 0.001 0.000 0.208 32 L C 2.158 178.950 176.870 -0.130 0.000 1.077 32 L CA 2.452 57.186 54.840 -0.178 0.000 0.747 32 L CB -0.645 41.335 42.059 -0.131 0.000 0.896 32 L HN 0.256 nan 8.230 nan 0.000 0.432 33 G N -2.125 106.629 108.800 -0.077 0.000 2.422 33 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 33 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 33 G C 1.415 176.296 174.900 -0.030 0.000 1.140 33 G CA 1.028 46.103 45.100 -0.041 0.000 0.775 33 G HN 0.419 nan 8.290 nan 0.000 0.545 34 T N 0.486 115.021 114.554 -0.032 0.000 3.007 34 T HA -0.019 4.331 4.350 0.001 0.000 0.270 34 T C 2.329 177.025 174.700 -0.006 0.000 1.107 34 T CA 0.905 63.005 62.100 0.000 0.000 1.118 34 T CB 0.085 68.979 68.868 0.044 0.000 0.889 34 T HN 0.105 nan 8.240 nan 0.000 0.506 35 V N 0.705 120.582 119.914 -0.061 0.000 2.575 35 V HA 0.091 4.212 4.120 0.001 0.000 0.242 35 V C 2.266 178.361 176.094 0.001 0.000 1.045 35 V CA 0.981 63.239 62.300 -0.070 0.000 1.065 35 V CB -0.276 31.404 31.823 -0.237 0.000 0.717 35 V HN 0.453 nan 8.190 nan 0.000 0.467 36 M N -0.569 119.024 119.600 -0.011 0.000 2.200 36 M HA -0.090 4.390 4.480 0.001 0.000 0.265 36 M C 2.347 178.691 176.300 0.073 0.000 1.066 36 M CA 1.723 57.063 55.300 0.068 0.000 1.127 36 M CB -0.336 32.295 32.600 0.051 0.000 1.379 36 M HN 0.179 nan 8.290 nan 0.000 0.420 37 R N 0.105 120.630 120.500 0.043 0.000 2.093 37 R HA 0.053 4.393 4.340 0.001 0.000 0.224 37 R C 2.623 178.953 176.300 0.049 0.000 1.101 37 R CA 1.371 57.495 56.100 0.040 0.000 0.979 37 R CB -0.561 29.753 30.300 0.023 0.000 0.877 37 R HN 0.422 nan 8.270 nan 0.000 0.441 38 S N 1.197 116.928 115.700 0.052 0.000 2.402 38 S HA -0.083 4.388 4.470 0.001 0.000 0.229 38 S C 1.704 176.353 174.600 0.082 0.000 1.021 38 S CA 0.929 59.163 58.200 0.057 0.000 0.974 38 S CB -0.037 63.194 63.200 0.053 0.000 0.800 38 S HN 0.086 nan 8.310 nan 0.000 0.484 39 L N 1.165 122.457 121.223 0.114 0.000 2.653 39 L HA 0.458 4.799 4.340 0.001 0.000 0.232 39 L C 0.968 177.926 176.870 0.146 0.000 1.169 39 L CA 0.806 55.741 54.840 0.158 0.000 0.951 39 L CB -0.259 41.951 42.059 0.251 0.000 1.181 39 L HN 0.466 nan 8.230 nan 0.000 0.460 40 G N -0.221 108.640 108.800 0.102 0.000 2.467 40 G HA2 -0.140 3.821 3.960 0.001 0.000 0.242 40 G HA3 -0.140 3.821 3.960 0.001 0.000 0.242 40 G C -0.283 174.662 174.900 0.075 0.000 1.127 40 G CA -0.255 44.895 45.100 0.084 0.000 0.924 40 G HN 0.329 nan 8.290 nan 0.000 0.499 41 Q N -0.673 119.163 119.800 0.060 0.000 2.590 41 Q HA 0.499 4.840 4.340 0.001 0.000 0.295 41 Q C -0.581 175.436 176.000 0.029 0.000 0.973 41 Q CA -0.881 54.950 55.803 0.047 0.000 0.768 41 Q CB 1.635 30.408 28.738 0.058 0.000 1.479 41 Q HN 0.309 nan 8.270 nan 0.000 0.419 42 N N 1.194 119.906 118.700 0.020 0.000 2.666 42 N HA 0.206 4.946 4.740 0.001 0.000 0.253 42 N C -2.463 173.051 175.510 0.007 0.000 1.621 42 N CA -0.544 52.512 53.050 0.010 0.000 0.785 42 N CB 1.467 39.956 38.487 0.004 0.000 1.332 42 N HN 0.378 nan 8.380 nan 0.000 0.514 43 P HA 0.188 nan 4.420 nan 0.000 0.276 43 P C 0.056 177.357 177.300 0.001 0.000 1.261 43 P CA 0.045 63.149 63.100 0.006 0.000 0.800 43 P CB 1.223 32.929 31.700 0.009 0.000 1.066 44 T N -0.575 113.978 114.554 -0.001 0.000 2.952 44 T HA 0.132 4.482 4.350 0.001 0.000 0.286 44 T C 1.208 175.905 174.700 -0.004 0.000 1.024 44 T CA -0.542 61.556 62.100 -0.003 0.000 1.029 44 T CB 0.567 69.433 68.868 -0.003 0.000 1.094 44 T HN 0.262 nan 8.240 nan 0.000 0.515 45 E N 1.566 121.763 120.200 -0.006 0.000 2.331 45 E HA -0.073 4.277 4.350 0.001 0.000 0.199 45 E C 1.861 178.456 176.600 -0.007 0.000 1.008 45 E CA 1.111 57.507 56.400 -0.008 0.000 0.843 45 E CB -0.481 29.214 29.700 -0.008 0.000 0.761 45 E HN 0.654 nan 8.360 nan 0.000 0.507 46 A N 1.188 124.005 122.820 -0.005 0.000 1.903 46 A HA -0.084 4.237 4.320 0.001 0.000 0.213 46 A C 2.003 179.586 177.584 -0.003 0.000 1.185 46 A CA 0.678 52.712 52.037 -0.004 0.000 0.628 46 A CB -0.222 18.776 19.000 -0.004 0.000 0.830 46 A HN 0.137 nan 8.150 nan 0.000 0.446 47 E N 0.151 120.349 120.200 -0.002 0.000 2.204 47 E HA -0.141 4.209 4.350 0.001 0.000 0.195 47 E C 1.775 178.376 176.600 0.001 0.000 0.990 47 E CA 0.940 57.340 56.400 0.000 0.000 0.821 47 E CB -0.284 29.417 29.700 0.002 0.000 0.750 47 E HN 0.623 nan 8.360 nan 0.000 0.477 48 L N 0.675 121.897 121.223 -0.002 0.000 2.109 48 L HA -0.179 4.161 4.340 0.001 0.000 0.207 48 L C 2.524 179.392 176.870 -0.004 0.000 1.086 48 L CA 0.664 55.502 54.840 -0.004 0.000 0.760 48 L CB -0.413 41.639 42.059 -0.011 0.000 0.910 48 L HN 0.114 nan 8.230 nan 0.000 0.437 49 Q N 0.913 120.710 119.800 -0.005 0.000 1.889 49 Q HA -0.223 4.118 4.340 0.001 0.000 0.211 49 Q C 1.835 177.834 176.000 -0.002 0.000 0.988 49 Q CA 2.188 57.989 55.803 -0.004 0.000 0.861 49 Q CB -0.824 27.911 28.738 -0.005 0.000 0.922 49 Q HN 0.648 nan 8.270 nan 0.000 0.425 50 D N 0.485 120.884 120.400 -0.001 0.000 2.191 50 D HA -0.245 4.396 4.640 0.001 0.000 0.190 50 D C 1.942 178.243 176.300 0.001 0.000 1.007 50 D CA 2.079 56.078 54.000 -0.001 0.000 0.865 50 D CB -0.560 40.239 40.800 -0.001 0.000 0.929 50 D HN 0.199 nan 8.370 nan 0.000 0.447 51 M N -0.711 118.891 119.600 0.002 0.000 2.126 51 M HA -0.093 4.388 4.480 0.001 0.000 0.259 51 M C 2.340 178.644 176.300 0.007 0.000 1.073 51 M CA 1.169 56.472 55.300 0.005 0.000 1.103 51 M CB -0.450 32.155 32.600 0.009 0.000 1.284 51 M HN 0.086 nan 8.290 nan 0.000 0.420 52 I N 1.077 121.652 120.570 0.009 0.000 2.657 52 I HA -0.222 3.949 4.170 0.001 0.000 0.261 52 I C 1.004 177.124 176.117 0.005 0.000 1.212 52 I CA 1.242 62.548 61.300 0.010 0.000 1.453 52 I CB -0.700 37.303 38.000 0.005 0.000 1.092 52 I HN 0.236 nan 8.210 nan 0.000 0.452 53 N N 0.771 119.473 118.700 0.003 0.000 3.250 53 N HA 0.063 4.804 4.740 0.001 0.000 0.307 53 N C 0.729 176.240 175.510 0.002 0.000 1.355 53 N CA 0.279 53.330 53.050 0.001 0.000 1.192 53 N CB -0.103 38.384 38.487 -0.001 0.000 1.478 53 N HN 0.556 nan 8.380 nan 0.000 0.543 54 E N -1.062 119.141 120.200 0.003 0.000 2.597 54 E HA -0.046 4.304 4.350 0.001 0.000 0.256 54 E C 0.471 177.073 176.600 0.004 0.000 1.120 54 E CA 0.119 56.521 56.400 0.003 0.000 1.824 54 E CB -0.413 29.288 29.700 0.002 0.000 3.035 54 E HN 0.095 nan 8.360 nan 0.000 1.045 55 V N 1.187 121.105 119.914 0.007 0.000 2.725 55 V HA 0.079 4.200 4.120 0.001 0.000 0.247 55 V C 0.083 176.184 176.094 0.012 0.000 1.058 55 V CA 1.784 64.089 62.300 0.009 0.000 1.080 55 V CB 0.533 32.362 31.823 0.010 0.000 0.713 55 V HN 0.265 nan 8.190 nan 0.000 0.465 56 D N 0.378 120.785 120.400 0.012 0.000 2.518 56 D HA 0.485 5.125 4.640 0.001 0.000 0.230 56 D C 0.508 176.812 176.300 0.007 0.000 1.138 56 D CA 0.432 54.440 54.000 0.012 0.000 0.964 56 D CB 0.877 41.686 40.800 0.014 0.000 1.011 56 D HN 0.351 nan 8.370 nan 0.000 0.517 57 A N 2.673 125.497 122.820 0.007 0.000 2.423 57 A HA 0.150 4.471 4.320 0.001 0.000 0.246 57 A C 1.419 179.005 177.584 0.004 0.000 1.278 57 A CA -0.232 51.808 52.037 0.004 0.000 0.903 57 A CB 0.157 19.159 19.000 0.004 0.000 0.997 57 A HN 0.310 nan 8.150 nan 0.000 0.510 58 D N -0.004 120.400 120.400 0.006 0.000 2.178 58 D HA 0.106 4.747 4.640 0.001 0.000 0.201 58 D C 1.760 178.062 176.300 0.003 0.000 0.980 58 D CA 2.148 56.152 54.000 0.006 0.000 0.842 58 D CB 0.024 40.830 40.800 0.010 0.000 0.948 58 D HN 0.606 nan 8.370 nan 0.000 0.472 59 G N -0.336 108.464 108.800 0.001 0.000 2.217 59 G HA2 -0.385 3.576 3.960 0.001 0.000 0.246 59 G HA3 -0.385 3.576 3.960 0.001 0.000 0.246 59 G C 1.204 176.101 174.900 -0.004 0.000 0.990 59 G CA 0.572 45.671 45.100 -0.002 0.000 0.627 59 G HN 0.247 nan 8.290 nan 0.000 0.522 60 N N 0.664 119.362 118.700 -0.003 0.000 2.084 60 N HA 0.300 5.041 4.740 0.001 0.000 0.190 60 N C 1.972 177.474 175.510 -0.013 0.000 1.030 60 N CA 2.905 55.952 53.050 -0.006 0.000 0.849 60 N CB -0.321 38.165 38.487 -0.001 0.000 1.012 60 N HN 1.664 nan 8.380 nan 0.000 0.423 61 G N -0.734 108.059 108.800 -0.012 0.000 2.132 61 G HA2 -0.246 3.715 3.960 0.001 0.000 0.228 61 G HA3 -0.246 3.715 3.960 0.001 0.000 0.228 61 G C 0.018 174.900 174.900 -0.031 0.000 1.000 61 G CA 0.645 45.733 45.100 -0.021 0.000 0.693 61 G HN 0.585 nan 8.290 nan 0.000 0.515 62 T N -1.568 112.973 114.554 -0.022 0.000 2.940 62 T HA 0.833 5.184 4.350 0.001 0.000 0.288 62 T C -0.333 174.365 174.700 -0.003 0.000 1.033 62 T CA -0.868 61.215 62.100 -0.029 0.000 1.033 62 T CB 2.687 71.542 68.868 -0.021 0.000 1.079 62 T HN 0.539 nan 8.240 nan 0.000 0.496 63 I N 0.973 121.543 120.570 -0.001 0.000 2.730 63 I HA 0.636 4.807 4.170 0.001 0.000 0.298 63 I C -0.676 175.536 176.117 0.158 0.000 1.089 63 I CA -0.521 60.824 61.300 0.074 0.000 1.041 63 I CB 2.354 40.403 38.000 0.080 0.000 1.235 63 I HN 0.715 nan 8.210 nan 0.000 0.423 64 D N 1.590 122.114 120.400 0.206 0.000 2.714 64 D HA 0.494 5.134 4.640 0.001 0.000 0.278 64 D C 0.414 176.704 176.300 -0.017 0.000 1.102 64 D CA -0.418 53.724 54.000 0.237 0.000 1.108 64 D CB 0.986 41.943 40.800 0.263 0.000 1.444 64 D HN 0.217 nan 8.370 nan 0.000 0.568 65 F N 0.105 120.011 119.950 -0.075 0.000 2.039 65 F HA 0.064 4.591 4.527 0.001 0.000 0.294 65 F C -0.799 174.887 175.800 -0.190 0.000 1.130 65 F CA 0.725 58.501 58.000 -0.373 0.000 1.189 65 F CB -2.171 36.725 39.000 -0.174 0.000 0.983 65 F HN 0.325 nan 8.300 nan 0.000 0.471 66 P HA -0.208 nan 4.420 nan 0.000 0.218 66 P C 1.196 178.507 177.300 0.020 0.000 1.152 66 P CA 2.170 65.307 63.100 0.061 0.000 0.857 66 P CB -0.131 31.612 31.700 0.072 0.000 0.787 67 E N -1.638 118.587 120.200 0.041 0.000 2.001 67 E HA -0.185 4.166 4.350 0.001 0.000 0.193 67 E C 1.915 178.535 176.600 0.034 0.000 0.994 67 E CA 0.961 57.386 56.400 0.041 0.000 0.815 67 E CB -0.881 28.863 29.700 0.073 0.000 0.770 67 E HN 0.171 nan 8.360 nan 0.000 0.453 68 F N 2.095 121.948 119.950 -0.163 0.000 2.120 68 F HA -0.154 4.373 4.527 0.001 0.000 0.300 68 F C 1.909 177.580 175.800 -0.215 0.000 1.095 68 F CA 1.255 59.129 58.000 -0.210 0.000 1.249 68 F CB -0.355 38.410 39.000 -0.391 0.000 0.995 68 F HN -0.090 nan 8.300 nan 0.000 0.480 69 L N -0.472 120.509 121.223 -0.404 0.000 2.549 69 L HA -0.162 4.178 4.340 0.001 0.000 0.230 69 L C 1.743 178.439 176.870 -0.290 0.000 1.162 69 L CA 1.354 55.950 54.840 -0.406 0.000 0.834 69 L CB -0.946 41.027 42.059 -0.144 0.000 0.947 69 L HN 0.177 nan 8.230 nan 0.000 0.452 70 T N -1.953 112.471 114.554 -0.216 0.000 3.018 70 T HA 0.127 4.478 4.350 0.001 0.000 0.246 70 T C 1.883 176.494 174.700 -0.148 0.000 1.026 70 T CA 0.143 62.159 62.100 -0.140 0.000 1.081 70 T CB 0.194 69.020 68.868 -0.069 0.000 0.970 70 T HN 0.112 nan 8.240 nan 0.000 0.475 71 M N 0.916 120.429 119.600 -0.144 0.000 2.067 71 M HA -0.011 4.470 4.480 0.001 0.000 0.260 71 M C 2.190 178.391 176.300 -0.166 0.000 1.069 71 M CA 1.483 56.727 55.300 -0.093 0.000 1.117 71 M CB -0.400 32.208 32.600 0.012 0.000 1.334 71 M HN 0.121 nan 8.290 nan 0.000 0.407 72 M N -0.010 119.389 119.600 -0.336 0.000 2.358 72 M HA -0.054 4.427 4.480 0.001 0.000 0.264 72 M C 1.943 178.036 176.300 -0.344 0.000 1.064 72 M CA 0.954 55.994 55.300 -0.433 0.000 1.093 72 M CB -1.359 30.673 32.600 -0.947 0.000 1.401 72 M HN 0.290 nan 8.290 nan 0.000 0.440 73 A N -0.439 122.209 122.820 -0.287 0.000 2.247 73 A HA -0.051 4.270 4.320 0.001 0.000 0.205 73 A C 2.047 179.575 177.584 -0.093 0.000 1.261 73 A CA 1.127 53.070 52.037 -0.157 0.000 0.853 73 A CB -0.554 18.373 19.000 -0.122 0.000 0.793 73 A HN 0.422 nan 8.150 nan 0.000 0.487 74 R N -1.254 119.188 120.500 -0.096 0.000 3.749 74 R HA 0.173 4.513 4.340 0.001 0.000 0.142 74 R C 1.831 178.103 176.300 -0.046 0.000 0.750 74 R CA 0.630 56.697 56.100 -0.055 0.000 1.004 74 R CB -0.324 29.948 30.300 -0.046 0.000 1.509 74 R HN 0.077 nan 8.270 nan 0.000 0.494 75 K N 0.706 121.072 120.400 -0.056 0.000 2.044 75 K HA -0.125 4.196 4.320 0.001 0.000 0.210 75 K C 0.658 177.241 176.600 -0.028 0.000 1.049 75 K CA 1.513 57.778 56.287 -0.037 0.000 0.927 75 K CB -0.302 32.174 32.500 -0.040 0.000 0.713 75 K HN 0.179 nan 8.250 nan 0.000 0.443 76 M N 1.594 121.164 119.600 -0.049 0.000 3.752 76 M HA -0.070 4.411 4.480 0.001 0.000 0.169 76 M C 0.497 176.806 176.300 0.015 0.000 1.684 76 M CA 0.431 55.727 55.300 -0.007 0.000 1.778 76 M CB -0.034 32.561 32.600 -0.009 0.000 1.250 76 M HN -0.003 nan 8.290 nan 0.000 0.510 77 K N -0.523 119.885 120.400 0.013 0.000 2.572 77 K HA 0.187 4.508 4.320 0.001 0.000 0.234 77 K C 1.229 177.844 176.600 0.024 0.000 1.374 77 K CA 0.310 56.607 56.287 0.017 0.000 0.771 77 K CB -0.173 32.331 32.500 0.007 0.000 1.738 77 K HN 0.254 nan 8.250 nan 0.000 0.388 78 D N 0.060 120.472 120.400 0.020 0.000 2.312 78 D HA -0.105 4.535 4.640 0.001 0.000 0.211 78 D C 1.170 177.489 176.300 0.031 0.000 0.964 78 D CA 1.072 55.086 54.000 0.024 0.000 0.877 78 D CB 0.407 41.218 40.800 0.018 0.000 0.924 78 D HN 0.317 nan 8.370 nan 0.000 0.515 79 T N -0.706 113.867 114.554 0.032 0.000 2.985 79 T HA -0.142 4.209 4.350 0.001 0.000 0.266 79 T C 1.295 176.028 174.700 0.055 0.000 1.076 79 T CA 0.855 62.979 62.100 0.040 0.000 1.135 79 T CB -0.192 68.699 68.868 0.037 0.000 0.890 79 T HN -0.071 nan 8.240 nan 0.000 0.480 80 D N 0.626 121.060 120.400 0.057 0.000 2.417 80 D HA -0.033 4.608 4.640 0.001 0.000 0.225 80 D C 1.935 178.277 176.300 0.070 0.000 0.983 80 D CA 0.459 54.499 54.000 0.066 0.000 0.949 80 D CB -0.262 40.573 40.800 0.059 0.000 0.879 80 D HN 0.345 nan 8.370 nan 0.000 0.520 81 S N -0.148 115.593 115.700 0.069 0.000 2.441 81 S HA -0.297 4.174 4.470 0.001 0.000 0.242 81 S C 1.641 176.303 174.600 0.104 0.000 1.018 81 S CA 0.991 59.239 58.200 0.079 0.000 0.988 81 S CB -0.321 62.926 63.200 0.078 0.000 0.778 81 S HN 0.517 nan 8.310 nan 0.000 0.498 82 E N 1.161 121.428 120.200 0.112 0.000 2.430 82 E HA -0.383 3.967 4.350 0.001 0.000 0.243 82 E C 1.597 178.296 176.600 0.165 0.000 1.111 82 E CA 2.034 58.524 56.400 0.150 0.000 1.097 82 E CB -0.248 29.532 29.700 0.134 0.000 0.941 82 E HN 0.515 nan 8.360 nan 0.000 0.473 83 E N 0.295 120.562 120.200 0.112 0.000 2.013 83 E HA -0.238 4.113 4.350 0.001 0.000 0.202 83 E C 2.056 178.722 176.600 0.110 0.000 1.018 83 E CA 1.788 58.240 56.400 0.087 0.000 0.834 83 E CB -0.615 29.119 29.700 0.057 0.000 0.770 83 E HN 0.363 nan 8.360 nan 0.000 0.459 84 E N 0.854 121.119 120.200 0.109 0.000 2.108 84 E HA -0.203 4.147 4.350 0.001 0.000 0.203 84 E C 2.199 178.911 176.600 0.187 0.000 1.022 84 E CA 1.210 57.685 56.400 0.125 0.000 0.823 84 E CB -0.439 29.329 29.700 0.114 0.000 0.744 84 E HN 0.292 nan 8.360 nan 0.000 0.456 85 I N 0.072 120.783 120.570 0.234 0.000 2.118 85 I HA -0.363 3.807 4.170 0.001 0.000 0.241 85 I C 2.662 179.035 176.117 0.426 0.000 1.070 85 I CA 1.563 63.083 61.300 0.367 0.000 1.327 85 I CB -0.313 37.901 38.000 0.357 0.000 1.034 85 I HN 0.096 nan 8.210 nan 0.000 0.405 86 R N 1.069 121.790 120.500 0.368 0.000 2.103 86 R HA -0.217 4.123 4.340 0.001 0.000 0.242 86 R C 2.127 178.486 176.300 0.097 0.000 1.142 86 R CA 1.927 58.152 56.100 0.209 0.000 0.960 86 R CB -0.153 30.105 30.300 -0.071 0.000 0.858 86 R HN 0.470 nan 8.270 nan 0.000 0.439 87 E N -0.174 120.088 120.200 0.103 0.000 2.106 87 E HA -0.152 4.198 4.350 0.001 0.000 0.192 87 E C 1.998 178.681 176.600 0.139 0.000 0.984 87 E CA 0.920 57.370 56.400 0.082 0.000 0.806 87 E CB -0.108 29.631 29.700 0.065 0.000 0.750 87 E HN 0.458 nan 8.360 nan 0.000 0.458 88 A N 1.818 124.762 122.820 0.207 0.000 1.858 88 A HA -0.205 4.116 4.320 0.001 0.000 0.216 88 A C 2.030 179.768 177.584 0.255 0.000 1.190 88 A CA 1.314 53.519 52.037 0.279 0.000 0.617 88 A CB -0.999 18.248 19.000 0.411 0.000 0.827 88 A HN 0.367 nan 8.150 nan 0.000 0.443 89 F N 0.652 120.492 119.950 -0.183 0.000 2.063 89 F HA -0.305 4.223 4.527 0.001 0.000 0.298 89 F C 2.453 178.151 175.800 -0.170 0.000 1.109 89 F CA 2.252 59.877 58.000 -0.625 0.000 1.212 89 F CB -0.186 38.473 39.000 -0.570 0.000 0.973 89 F HN 0.124 nan 8.300 nan 0.000 0.480 90 R N 0.052 120.838 120.500 0.477 0.000 2.170 90 R HA -0.164 4.176 4.340 0.001 0.000 0.242 90 R C 1.950 178.338 176.300 0.146 0.000 1.145 90 R CA 1.465 57.757 56.100 0.319 0.000 0.984 90 R CB -0.612 29.765 30.300 0.128 0.000 0.869 90 R HN 0.319 nan 8.270 nan 0.000 0.455 91 V N -0.178 119.800 119.914 0.106 0.000 2.427 91 V HA -0.196 3.924 4.120 0.001 0.000 0.248 91 V C 1.651 177.699 176.094 -0.077 0.000 1.051 91 V CA 1.609 63.905 62.300 -0.006 0.000 1.048 91 V CB -0.450 31.336 31.823 -0.060 0.000 0.666 91 V HN 0.176 nan 8.190 nan 0.000 0.456 92 F N -0.189 119.683 119.950 -0.130 0.000 2.512 92 F HA 0.089 4.616 4.527 0.000 0.000 0.296 92 F C 1.579 177.271 175.800 -0.179 0.000 1.110 92 F CA 0.811 58.713 58.000 -0.162 0.000 1.446 92 F CB -0.034 38.808 39.000 -0.263 0.000 1.092 92 F HN 0.120 nan 8.300 nan 0.000 0.554 93 D N 1.103 121.501 120.400 -0.004 0.000 3.008 93 D HA -0.058 4.583 4.640 0.001 0.000 0.242 93 D C 1.778 178.114 176.300 0.060 0.000 1.222 93 D CA 0.127 54.139 54.000 0.021 0.000 0.883 93 D CB -0.347 40.546 40.800 0.154 0.000 1.110 93 D HN 0.176 nan 8.370 nan 0.000 0.455 94 K N 0.428 120.856 120.400 0.047 0.000 2.207 94 K HA -0.230 4.091 4.320 0.001 0.000 0.208 94 K C 1.082 177.713 176.600 0.053 0.000 1.046 94 K CA 2.009 58.326 56.287 0.050 0.000 0.929 94 K CB 0.151 32.693 32.500 0.070 0.000 0.720 94 K HN 0.294 nan 8.250 nan 0.000 0.463 95 D N -1.724 118.710 120.400 0.056 0.000 2.346 95 D HA -0.000 4.640 4.640 0.001 0.000 0.206 95 D C 1.066 177.402 176.300 0.061 0.000 1.001 95 D CA 0.881 54.914 54.000 0.056 0.000 0.871 95 D CB -0.006 40.827 40.800 0.055 0.000 0.943 95 D HN 0.359 nan 8.370 nan 0.000 0.518 96 G N 2.404 111.249 108.800 0.074 0.000 2.198 96 G HA2 -0.323 3.638 3.960 0.001 0.000 0.257 96 G HA3 -0.323 3.638 3.960 0.001 0.000 0.257 96 G C 0.626 175.568 174.900 0.070 0.000 1.042 96 G CA 0.452 45.595 45.100 0.071 0.000 0.791 96 G HN 0.559 nan 8.290 nan 0.000 0.502 97 N N 0.172 118.936 118.700 0.105 0.000 2.398 97 N HA 0.264 5.005 4.740 0.001 0.000 0.188 97 N C 1.731 177.287 175.510 0.075 0.000 1.122 97 N CA 1.021 54.151 53.050 0.133 0.000 0.866 97 N CB 0.069 38.681 38.487 0.207 0.000 0.970 97 N HN 1.602 nan 8.380 nan 0.000 0.462 98 G N -0.571 108.245 108.800 0.028 0.000 2.213 98 G HA2 -0.245 3.715 3.960 0.001 0.000 0.236 98 G HA3 -0.245 3.715 3.960 0.001 0.000 0.236 98 G C -0.485 174.328 174.900 -0.144 0.000 0.991 98 G CA 0.283 45.275 45.100 -0.180 0.000 0.629 98 G HN 0.441 nan 8.290 nan 0.000 0.517 99 Y N 0.032 120.498 120.300 0.276 0.000 2.499 99 Y HA 0.712 5.262 4.550 0.001 0.000 0.347 99 Y C 0.636 176.564 175.900 0.047 0.000 0.987 99 Y CA -1.364 56.869 58.100 0.221 0.000 1.044 99 Y CB 1.369 39.908 38.460 0.132 0.000 1.245 99 Y HN 0.082 nan 8.280 nan 0.000 0.461 100 I N 2.899 123.512 120.570 0.071 0.000 2.342 100 I HA 0.331 4.502 4.170 0.001 0.000 0.291 100 I C 0.072 176.210 176.117 0.036 0.000 1.010 100 I CA -0.271 60.995 61.300 -0.056 0.000 1.308 100 I CB 1.003 38.871 38.000 -0.220 0.000 1.400 100 I HN 0.691 nan 8.210 nan 0.000 0.488 101 S N 4.591 120.312 115.700 0.034 0.000 2.664 101 S HA 0.657 5.128 4.470 0.001 0.000 0.304 101 S C 0.828 175.433 174.600 0.009 0.000 1.099 101 S CA -0.222 57.990 58.200 0.021 0.000 1.003 101 S CB 2.000 65.210 63.200 0.016 0.000 1.092 101 S HN 0.693 nan 8.310 nan 0.000 0.525 102 A N 2.352 125.172 122.820 -0.001 0.000 1.852 102 A HA -0.004 4.317 4.320 0.001 0.000 0.217 102 A C 2.487 180.056 177.584 -0.026 0.000 1.215 102 A CA 2.790 54.825 52.037 -0.004 0.000 0.641 102 A CB -1.972 17.023 19.000 -0.009 0.000 0.838 102 A HN 1.779 nan 8.150 nan 0.000 0.450 103 A N -0.444 122.341 122.820 -0.059 0.000 1.954 103 A HA -0.322 3.999 4.320 0.001 0.000 0.222 103 A C 1.915 179.359 177.584 -0.234 0.000 1.199 103 A CA 2.271 54.225 52.037 -0.138 0.000 0.657 103 A CB -0.809 18.111 19.000 -0.134 0.000 0.823 103 A HN 0.734 nan 8.150 nan 0.000 0.463 104 E N -0.709 119.413 120.200 -0.130 0.000 2.015 104 E HA -0.144 4.206 4.350 0.001 0.000 0.191 104 E C 2.123 178.745 176.600 0.038 0.000 0.991 104 E CA 1.067 57.420 56.400 -0.079 0.000 0.802 104 E CB -0.460 29.247 29.700 0.012 0.000 0.759 104 E HN 0.631 nan 8.360 nan 0.000 0.447 105 L N 1.318 122.608 121.223 0.111 0.000 2.129 105 L HA -0.248 4.093 4.340 0.001 0.000 0.212 105 L C 2.830 179.788 176.870 0.147 0.000 1.087 105 L CA 1.135 56.104 54.840 0.215 0.000 0.757 105 L CB -0.145 42.002 42.059 0.146 0.000 0.896 105 L HN 0.096 nan 8.230 nan 0.000 0.434 106 R N -1.097 119.441 120.500 0.064 0.000 2.070 106 R HA -0.206 4.135 4.340 0.001 0.000 0.233 106 R C 2.187 178.571 176.300 0.140 0.000 1.137 106 R CA 2.012 58.154 56.100 0.069 0.000 0.945 106 R CB -0.449 29.862 30.300 0.018 0.000 0.845 106 R HN 0.534 nan 8.270 nan 0.000 0.430 107 H N -0.684 118.399 119.070 0.022 0.000 2.265 107 H HA -0.146 4.411 4.556 0.001 0.000 0.295 107 H C 2.167 177.474 175.328 -0.036 0.000 1.084 107 H CA 1.636 57.680 56.048 -0.008 0.000 1.261 107 H CB -0.037 29.714 29.762 -0.018 0.000 1.360 107 H HN 0.048 nan 8.280 nan 0.000 0.487 108 V N 0.911 120.872 119.914 0.079 0.000 2.370 108 V HA -0.340 3.780 4.120 0.001 0.000 0.252 108 V C 2.342 178.423 176.094 -0.022 0.000 1.068 108 V CA 1.533 63.770 62.300 -0.105 0.000 1.061 108 V CB -0.400 31.197 31.823 -0.377 0.000 0.656 108 V HN 0.405 nan 8.190 nan 0.000 0.455 109 M N 0.492 120.132 119.600 0.066 0.000 2.115 109 M HA -0.065 4.415 4.480 0.001 0.000 0.261 109 M C 2.688 179.015 176.300 0.045 0.000 1.079 109 M CA 2.387 57.728 55.300 0.070 0.000 1.143 109 M CB -1.905 30.750 32.600 0.092 0.000 1.332 109 M HN 0.642 nan 8.290 nan 0.000 0.421 110 T N -0.174 114.413 114.554 0.055 0.000 2.699 110 T HA -0.168 4.183 4.350 0.001 0.000 0.268 110 T C 1.624 176.329 174.700 0.008 0.000 1.036 110 T CA 1.742 63.864 62.100 0.036 0.000 1.147 110 T CB -0.563 68.336 68.868 0.051 0.000 0.862 110 T HN 0.268 nan 8.240 nan 0.000 0.446 111 N N 0.887 119.582 118.700 -0.008 0.000 2.512 111 N HA 0.117 4.857 4.740 0.001 0.000 0.183 111 N C 1.582 177.075 175.510 -0.028 0.000 1.073 111 N CA 0.542 53.571 53.050 -0.036 0.000 0.911 111 N CB -0.148 38.299 38.487 -0.067 0.000 0.964 111 N HN 0.480 nan 8.380 nan 0.000 0.447 112 L N -1.089 120.126 121.223 -0.014 0.000 2.554 112 L HA 0.170 4.511 4.340 0.001 0.000 0.225 112 L C 1.488 178.360 176.870 0.003 0.000 1.104 112 L CA 0.357 55.193 54.840 -0.008 0.000 0.866 112 L CB 0.276 42.335 42.059 0.000 0.000 1.047 112 L HN 0.211 nan 8.230 nan 0.000 0.468 113 G N 0.082 108.885 108.800 0.006 0.000 2.481 113 G HA2 -0.248 3.713 3.960 0.001 0.000 0.200 113 G HA3 -0.248 3.713 3.960 0.001 0.000 0.200 113 G C 0.245 175.154 174.900 0.015 0.000 1.012 113 G CA -0.162 44.943 45.100 0.008 0.000 0.676 113 G HN 0.262 nan 8.290 nan 0.000 0.488 114 E N 2.221 122.434 120.200 0.022 0.000 1.963 114 E HA 0.529 4.880 4.350 0.001 0.000 0.274 114 E C 0.419 177.037 176.600 0.030 0.000 1.061 114 E CA -0.487 55.929 56.400 0.026 0.000 0.847 114 E CB 0.310 30.029 29.700 0.032 0.000 1.083 114 E HN 0.096 nan 8.360 nan 0.000 0.402 115 K N 3.893 124.309 120.400 0.025 0.000 2.326 115 K HA 0.317 4.638 4.320 0.001 0.000 0.275 115 K C -0.449 176.168 176.600 0.028 0.000 1.018 115 K CA -0.187 56.117 56.287 0.028 0.000 0.962 115 K CB 0.469 32.982 32.500 0.022 0.000 0.953 115 K HN 0.611 nan 8.250 nan 0.000 0.475 116 L N 1.799 123.041 121.223 0.032 0.000 2.422 116 L HA 0.281 4.622 4.340 0.001 0.000 0.264 116 L C 0.333 177.217 176.870 0.024 0.000 0.984 116 L CA -1.098 53.759 54.840 0.028 0.000 0.819 116 L CB 2.155 44.233 42.059 0.033 0.000 1.330 116 L HN 0.674 nan 8.230 nan 0.000 0.410 117 T N -3.222 111.343 114.554 0.018 0.000 2.930 117 T HA 0.041 4.392 4.350 0.001 0.000 0.306 117 T C 0.616 175.324 174.700 0.014 0.000 1.045 117 T CA -0.631 61.478 62.100 0.015 0.000 1.134 117 T CB 0.678 69.553 68.868 0.011 0.000 0.961 117 T HN 0.509 nan 8.240 nan 0.000 0.545 118 D N 1.322 121.729 120.400 0.012 0.000 2.393 118 D HA -0.091 4.550 4.640 0.001 0.000 0.220 118 D C 1.595 177.899 176.300 0.006 0.000 0.974 118 D CA 0.898 54.903 54.000 0.009 0.000 0.931 118 D CB 0.130 40.935 40.800 0.007 0.000 0.889 118 D HN 0.752 nan 8.370 nan 0.000 0.512 119 E N 0.632 120.836 120.200 0.007 0.000 2.052 119 E HA -0.031 4.319 4.350 0.001 0.000 0.192 119 E C 1.895 178.497 176.600 0.005 0.000 0.958 119 E CA 0.123 56.526 56.400 0.004 0.000 0.835 119 E CB -0.278 29.424 29.700 0.004 0.000 0.811 119 E HN 0.300 nan 8.360 nan 0.000 0.462 120 E N 1.141 121.345 120.200 0.007 0.000 2.136 120 E HA -0.199 4.152 4.350 0.001 0.000 0.202 120 E C 2.238 178.843 176.600 0.008 0.000 1.019 120 E CA 1.447 57.852 56.400 0.007 0.000 0.819 120 E CB -0.151 29.555 29.700 0.011 0.000 0.739 120 E HN -0.005 nan 8.360 nan 0.000 0.458 121 V N 1.753 121.675 119.914 0.012 0.000 2.223 121 V HA -0.263 3.857 4.120 0.001 0.000 0.244 121 V C 1.847 177.945 176.094 0.007 0.000 1.045 121 V CA 2.031 64.340 62.300 0.015 0.000 1.000 121 V CB -0.429 31.406 31.823 0.019 0.000 0.635 121 V HN 0.267 nan 8.190 nan 0.000 0.445 122 D N -0.639 119.763 120.400 0.003 0.000 2.357 122 D HA -0.173 4.467 4.640 0.001 0.000 0.216 122 D C 2.088 178.385 176.300 -0.004 0.000 0.973 122 D CA 0.805 54.804 54.000 -0.002 0.000 0.912 122 D CB 0.086 40.884 40.800 -0.003 0.000 0.900 122 D HN 0.437 nan 8.370 nan 0.000 0.501 123 E N 0.090 120.288 120.200 -0.003 0.000 2.086 123 E HA 0.002 4.353 4.350 0.001 0.000 0.190 123 E C 2.270 178.864 176.600 -0.011 0.000 0.975 123 E CA 0.226 56.622 56.400 -0.006 0.000 0.813 123 E CB -0.004 29.694 29.700 -0.005 0.000 0.768 123 E HN 0.373 nan 8.360 nan 0.000 0.457 124 M N 0.276 119.870 119.600 -0.009 0.000 2.159 124 M HA -0.145 4.335 4.480 0.001 0.000 0.263 124 M C 2.032 178.316 176.300 -0.026 0.000 1.063 124 M CA 1.017 56.306 55.300 -0.019 0.000 1.110 124 M CB -0.200 32.394 32.600 -0.011 0.000 1.374 124 M HN 0.056 nan 8.290 nan 0.000 0.411 125 I N -0.093 120.468 120.570 -0.016 0.000 2.394 125 I HA -0.196 3.975 4.170 0.001 0.000 0.251 125 I C 2.507 178.615 176.117 -0.015 0.000 1.136 125 I CA 1.366 62.657 61.300 -0.014 0.000 1.425 125 I CB -1.096 36.900 38.000 -0.006 0.000 1.079 125 I HN 0.259 nan 8.210 nan 0.000 0.425 126 R N 1.373 121.865 120.500 -0.015 0.000 2.057 126 R HA -0.067 4.274 4.340 0.001 0.000 0.229 126 R C 2.108 178.397 176.300 -0.018 0.000 1.136 126 R CA 1.218 57.309 56.100 -0.014 0.000 0.952 126 R CB -0.308 29.985 30.300 -0.012 0.000 0.848 126 R HN 0.174 nan 8.270 nan 0.000 0.430 127 E N -0.066 120.120 120.200 -0.022 0.000 2.265 127 E HA -0.128 4.223 4.350 0.001 0.000 0.196 127 E C 1.530 178.109 176.600 -0.036 0.000 0.996 127 E CA 1.319 57.702 56.400 -0.027 0.000 0.832 127 E CB -0.070 29.613 29.700 -0.029 0.000 0.756 127 E HN 0.438 nan 8.360 nan 0.000 0.491 128 A N 0.887 123.682 122.820 -0.040 0.000 2.044 128 A HA -0.042 4.278 4.320 0.001 0.000 0.213 128 A C 1.100 178.667 177.584 -0.027 0.000 1.169 128 A CA -0.092 51.913 52.037 -0.053 0.000 0.724 128 A CB 0.150 19.104 19.000 -0.076 0.000 0.840 128 A HN 0.019 nan 8.150 nan 0.000 0.463 129 D N 0.194 120.586 120.400 -0.013 0.000 2.383 129 D HA 0.218 4.859 4.640 0.001 0.000 0.252 129 D C 0.497 176.797 176.300 0.000 0.000 1.166 129 D CA 0.214 54.216 54.000 0.002 0.000 0.879 129 D CB 0.558 41.357 40.800 -0.001 0.000 1.164 129 D HN 0.341 nan 8.370 nan 0.000 0.462 130 I N 1.854 122.431 120.570 0.011 0.000 4.139 130 I HA 0.011 4.182 4.170 0.001 0.000 0.335 130 I C 0.572 176.695 176.117 0.011 0.000 1.327 130 I CA -0.014 61.290 61.300 0.007 0.000 1.112 130 I CB 0.338 38.342 38.000 0.008 0.000 1.058 130 I HN 0.294 nan 8.210 nan 0.000 0.396 131 D N -0.324 120.085 120.400 0.015 0.000 2.527 131 D HA 0.176 4.816 4.640 0.001 0.000 0.224 131 D C 1.421 177.721 176.300 -0.001 0.000 1.217 131 D CA 0.354 54.361 54.000 0.012 0.000 0.819 131 D CB 0.372 41.187 40.800 0.025 0.000 1.061 131 D HN 0.178 nan 8.370 nan 0.000 0.515 132 G N 1.899 110.696 108.800 -0.005 0.000 2.189 132 G HA2 -0.398 3.562 3.960 0.001 0.000 0.267 132 G HA3 -0.398 3.562 3.960 0.001 0.000 0.267 132 G C 0.650 175.533 174.900 -0.027 0.000 0.975 132 G CA 0.703 45.794 45.100 -0.014 0.000 0.644 132 G HN 0.543 nan 8.290 nan 0.000 0.537 133 D N -0.055 120.322 120.400 -0.039 0.000 2.403 133 D HA 0.337 4.978 4.640 0.001 0.000 0.227 133 D C 1.909 178.162 176.300 -0.078 0.000 0.995 133 D CA 1.006 54.960 54.000 -0.076 0.000 0.928 133 D CB -0.768 39.953 40.800 -0.132 0.000 0.887 133 D HN 1.622 nan 8.370 nan 0.000 0.529 134 G N -0.183 108.590 108.800 -0.046 0.000 2.168 134 G HA2 -0.312 3.649 3.960 0.001 0.000 0.257 134 G HA3 -0.312 3.649 3.960 0.001 0.000 0.257 134 G C -0.157 174.722 174.900 -0.035 0.000 0.997 134 G CA 0.589 45.667 45.100 -0.037 0.000 0.708 134 G HN 0.693 nan 8.290 nan 0.000 0.520 135 Q N -1.746 118.033 119.800 -0.034 0.000 2.482 135 Q HA 0.657 4.997 4.340 0.001 0.000 0.286 135 Q C -0.733 175.313 176.000 0.077 0.000 1.007 135 Q CA -1.070 54.735 55.803 0.003 0.000 0.801 135 Q CB 2.267 30.974 28.738 -0.053 0.000 1.455 135 Q HN 0.760 nan 8.270 nan 0.000 0.398 136 V N -0.002 120.000 119.914 0.146 0.000 2.347 136 V HA 0.538 4.658 4.120 0.001 0.000 0.280 136 V C -0.706 175.626 176.094 0.397 0.000 1.021 136 V CA -0.788 61.638 62.300 0.210 0.000 0.847 136 V CB 0.292 32.198 31.823 0.138 0.000 0.990 136 V HN 0.847 nan 8.190 nan 0.000 0.444 137 N N 2.580 121.565 118.700 0.475 0.000 2.492 137 N HA 0.276 5.016 4.740 0.001 0.000 0.289 137 N C 0.627 176.444 175.510 0.513 0.000 1.133 137 N CA -0.828 52.534 53.050 0.520 0.000 0.961 137 N CB 0.866 39.612 38.487 0.430 0.000 1.186 137 N HN 0.589 nan 8.380 nan 0.000 0.493 138 Y N 0.701 121.199 120.300 0.330 0.000 2.062 138 Y HA -0.378 4.173 4.550 0.001 0.000 0.273 138 Y C 1.740 177.759 175.900 0.198 0.000 1.206 138 Y CA 2.524 60.687 58.100 0.105 0.000 1.125 138 Y CB -0.430 37.723 38.460 -0.511 0.000 0.951 138 Y HN 0.757 nan 8.280 nan 0.000 0.501 139 E N 0.262 120.479 120.200 0.028 0.000 2.108 139 E HA -0.256 4.095 4.350 0.001 0.000 0.203 139 E C 2.089 178.663 176.600 -0.043 0.000 1.022 139 E CA 2.219 58.596 56.400 -0.038 0.000 0.823 139 E CB -0.242 29.494 29.700 0.061 0.000 0.744 139 E HN 0.740 nan 8.360 nan 0.000 0.456 140 E N -0.630 119.607 120.200 0.062 0.000 2.005 140 E HA -0.133 4.218 4.350 0.001 0.000 0.191 140 E C 1.966 178.587 176.600 0.036 0.000 0.987 140 E CA 0.735 57.169 56.400 0.056 0.000 0.814 140 E CB -0.457 29.307 29.700 0.107 0.000 0.772 140 E HN 0.244 nan 8.360 nan 0.000 0.453 141 F N 1.779 121.718 119.950 -0.018 0.000 2.286 141 F HA -0.283 4.244 4.527 0.001 0.000 0.301 141 F C 1.849 177.573 175.800 -0.126 0.000 1.043 141 F CA 0.883 58.855 58.000 -0.047 0.000 1.380 141 F CB 0.105 39.178 39.000 0.122 0.000 1.087 141 F HN -0.163 nan 8.300 nan 0.000 0.537 142 V N -0.231 119.630 119.914 -0.088 0.000 2.300 142 V HA -0.217 3.903 4.120 0.001 0.000 0.241 142 V C 2.358 178.363 176.094 -0.148 0.000 1.034 142 V CA 1.655 63.843 62.300 -0.187 0.000 1.021 142 V CB -0.585 31.028 31.823 -0.351 0.000 0.662 142 V HN 0.219 nan 8.190 nan 0.000 0.458 143 Q N -0.403 119.327 119.800 -0.117 0.000 2.029 143 Q HA -0.290 4.051 4.340 0.001 0.000 0.209 143 Q C 2.264 178.192 176.000 -0.119 0.000 0.999 143 Q CA 2.029 57.779 55.803 -0.087 0.000 0.857 143 Q CB -0.819 27.883 28.738 -0.060 0.000 0.926 143 Q HN 0.494 nan 8.270 nan 0.000 0.415 144 M N -0.483 119.021 119.600 -0.161 0.000 2.255 144 M HA -0.189 4.292 4.480 0.001 0.000 0.259 144 M C 1.612 177.765 176.300 -0.245 0.000 1.071 144 M CA 1.552 56.727 55.300 -0.208 0.000 1.074 144 M CB -0.179 32.254 32.600 -0.279 0.000 1.384 144 M HN 0.258 nan 8.290 nan 0.000 0.415 145 M N -1.353 118.087 119.600 -0.267 0.000 2.308 145 M HA 0.100 4.581 4.480 0.001 0.000 0.269 145 M C 1.312 177.549 176.300 -0.105 0.000 1.040 145 M CA 0.562 55.729 55.300 -0.222 0.000 1.024 145 M CB 0.187 32.610 32.600 -0.295 0.000 1.465 145 M HN 0.027 nan 8.290 nan 0.000 0.517 146 T N 0.502 115.004 114.554 -0.087 0.000 2.985 146 T HA 0.339 4.689 4.350 0.001 0.000 0.266 146 T C 0.656 175.335 174.700 -0.036 0.000 1.076 146 T CA 0.861 62.937 62.100 -0.041 0.000 1.135 146 T CB -0.046 68.802 68.868 -0.034 0.000 0.890 146 T HN 0.429 nan 8.240 nan 0.000 0.480 147 A N 0.000 122.788 122.820 -0.053 0.000 2.254 147 A HA 0.000 4.321 4.320 0.001 0.000 0.244 147 A CA 0.000 52.011 52.037 -0.042 0.000 0.836 147 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486