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 1uzh_1_I DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEHSNP DATA SEQUENCE EEFYWTMWKL PMFGCRDPMQ VLREIVACTK AFPDAYVRLV AFDNQKQVQI DATA SEQUENCE MGFLVQRPKT ARDFQPANKR SV 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 M N 2.789 122.430 119.600 0.069 0.000 2.423 2 M HA 0.634 5.114 4.480 0.000 0.000 0.335 2 M C -0.505 175.863 176.300 0.114 0.000 1.177 2 M CA -0.994 54.355 55.300 0.083 0.000 1.038 2 M CB 2.032 34.689 32.600 0.096 0.000 1.641 2 M HN 0.332 nan 8.290 nan 0.000 0.455 3 V N 2.023 121.998 119.914 0.102 0.000 2.370 3 V HA 0.207 4.327 4.120 0.000 0.000 0.279 3 V C -0.570 175.626 176.094 0.170 0.000 1.029 3 V CA -0.685 61.690 62.300 0.126 0.000 0.870 3 V CB 1.261 33.128 31.823 0.075 0.000 0.984 3 V HN 0.808 nan 8.190 nan 0.000 0.451 4 W N 4.587 125.902 121.300 0.025 0.000 2.469 4 W HA 0.112 4.773 4.660 0.000 0.000 0.321 4 W C 0.555 177.088 176.519 0.024 0.000 1.415 4 W CA 0.110 57.473 57.345 0.031 0.000 1.308 4 W CB 1.068 30.554 29.460 0.043 0.000 1.368 4 W HN 0.608 nan 8.180 nan 0.000 0.546 5 T N 8.095 122.461 114.554 -0.314 0.000 2.870 5 T HA 0.099 4.449 4.350 0.000 0.000 0.300 5 T C -0.915 173.711 174.700 -0.124 0.000 0.989 5 T CA -1.270 60.718 62.100 -0.186 0.000 1.139 5 T CB 1.281 70.026 68.868 -0.206 0.000 0.920 5 T HN 0.387 nan 8.240 nan 0.000 0.537 6 P HA 0.118 nan 4.420 nan 0.000 0.245 6 P C -0.061 177.234 177.300 -0.008 0.000 1.206 6 P CA 0.092 63.206 63.100 0.025 0.000 0.781 6 P CB 0.191 31.916 31.700 0.041 0.000 0.994 7 V N 1.428 121.317 119.914 -0.042 0.000 2.407 7 V HA 0.179 4.299 4.120 0.000 0.000 0.278 7 V C 0.496 176.560 176.094 -0.050 0.000 1.037 7 V CA -0.547 61.730 62.300 -0.038 0.000 0.900 7 V CB -0.433 31.365 31.823 -0.042 0.000 0.983 7 V HN 0.176 nan 8.190 nan 0.000 0.459 8 N N 3.951 122.637 118.700 -0.023 0.000 2.686 8 N HA -0.240 4.500 4.740 0.000 0.000 0.261 8 N C 0.354 175.860 175.510 -0.007 0.000 1.001 8 N CA 0.856 53.899 53.050 -0.011 0.000 0.764 8 N CB -0.762 37.700 38.487 -0.041 0.000 0.898 8 N HN 0.871 nan 8.380 nan 0.000 0.544 9 N N 0.069 118.770 118.700 0.002 0.000 2.517 9 N HA 0.024 4.764 4.740 0.000 0.000 0.285 9 N C -0.775 174.748 175.510 0.022 0.000 1.528 9 N CA -0.465 52.574 53.050 -0.017 0.000 0.892 9 N CB 0.318 38.730 38.487 -0.124 0.000 1.356 9 N HN 0.099 nan 8.380 nan 0.000 0.495 10 K N 0.904 121.337 120.400 0.055 0.000 2.355 10 K HA 0.139 4.459 4.320 0.000 0.000 0.270 10 K C 0.157 176.614 176.600 -0.238 0.000 1.003 10 K CA 0.276 56.501 56.287 -0.102 0.000 0.957 10 K CB 0.887 33.314 32.500 -0.122 0.000 0.939 10 K HN 0.228 nan 8.250 nan 0.000 0.482 11 M N 1.623 120.932 119.600 -0.485 0.000 2.716 11 M HA 0.392 4.872 4.480 0.000 0.000 0.307 11 M C -0.367 175.484 176.300 -0.747 0.000 1.223 11 M CA -0.597 54.472 55.300 -0.384 0.000 0.871 11 M CB 1.017 33.564 32.600 -0.088 0.000 1.739 11 M HN 0.426 nan 8.290 nan 0.000 0.475 12 F N 0.188 120.168 119.950 0.050 0.000 2.619 12 F HA 0.289 4.816 4.527 0.000 0.000 0.382 12 F C 0.518 176.335 175.800 0.028 0.000 1.466 12 F CA -0.306 57.714 58.000 0.033 0.000 1.137 12 F CB 0.435 39.464 39.000 0.048 0.000 1.205 12 F HN 0.506 nan 8.300 nan 0.000 0.525 13 E N -0.892 119.375 120.200 0.111 0.000 3.335 13 E HA -0.215 4.135 4.350 0.000 0.000 0.245 13 E C -0.057 176.579 176.600 0.059 0.000 1.424 13 E CA 0.992 57.422 56.400 0.050 0.000 2.044 13 E CB -1.039 28.642 29.700 -0.032 0.000 2.060 13 E HN 0.212 nan 8.360 nan 0.000 0.514 14 T N 1.083 115.596 114.554 -0.069 0.000 2.822 14 T HA 0.210 4.560 4.350 0.000 0.000 0.288 14 T C 0.943 175.522 174.700 -0.201 0.000 0.991 14 T CA 1.368 63.304 62.100 -0.272 0.000 1.176 14 T CB -0.643 67.914 68.868 -0.518 0.000 0.951 14 T HN 0.444 nan 8.240 nan 0.000 0.526 15 F N 0.041 120.052 119.950 0.101 0.000 2.411 15 F HA -0.317 4.210 4.527 0.000 0.000 0.393 15 F C 2.024 177.900 175.800 0.128 0.000 0.576 15 F CA 0.417 58.459 58.000 0.070 0.000 1.609 15 F CB -2.179 36.793 39.000 -0.046 0.000 2.186 15 F HN 0.652 nan 8.300 nan 0.000 0.274 16 S N -0.830 115.071 115.700 0.334 0.000 2.507 16 S HA -0.114 4.356 4.470 0.000 0.000 0.235 16 S C 0.926 175.631 174.600 0.176 0.000 0.988 16 S CA 1.183 59.534 58.200 0.252 0.000 0.944 16 S CB -0.422 62.922 63.200 0.240 0.000 0.762 16 S HN 0.538 nan 8.310 nan 0.000 0.526 17 Y N 1.374 121.776 120.300 0.171 0.000 2.466 17 Y HA 0.488 5.038 4.550 0.000 0.000 0.272 17 Y C 0.859 176.849 175.900 0.150 0.000 1.169 17 Y CA -0.595 57.609 58.100 0.174 0.000 1.285 17 Y CB -0.090 38.455 38.460 0.142 0.000 1.078 17 Y HN 0.214 nan 8.280 nan 0.000 0.523 18 L N 0.368 121.738 121.223 0.245 0.000 2.400 18 L HA 0.405 4.745 4.340 0.000 0.000 0.264 18 L C -1.977 174.947 176.870 0.090 0.000 1.061 18 L CA -2.285 52.641 54.840 0.143 0.000 0.799 18 L CB 0.408 42.520 42.059 0.089 0.000 1.240 18 L HN -0.143 nan 8.230 nan 0.000 0.461 19 P HA 0.117 nan 4.420 nan 0.000 0.268 19 P C -2.488 174.821 177.300 0.014 0.000 1.208 19 P CA -0.797 62.322 63.100 0.031 0.000 0.777 19 P CB -0.466 31.240 31.700 0.009 0.000 0.875 20 P HA 0.019 nan 4.420 nan 0.000 0.265 20 P C -0.389 176.898 177.300 -0.022 0.000 1.187 20 P CA 0.393 63.500 63.100 0.010 0.000 0.766 20 P CB 0.205 31.918 31.700 0.022 0.000 0.820 21 L N 2.475 123.676 121.223 -0.036 0.000 2.410 21 L HA 0.147 4.487 4.340 0.000 0.000 0.273 21 L C 1.447 178.291 176.870 -0.044 0.000 1.144 21 L CA -0.330 54.459 54.840 -0.084 0.000 0.863 21 L CB -0.095 41.886 42.059 -0.129 0.000 1.140 21 L HN 0.469 nan 8.230 nan 0.000 0.463 22 T N -1.885 112.636 114.554 -0.055 0.000 2.813 22 T HA 0.037 4.387 4.350 0.000 0.000 0.297 22 T C 0.840 175.528 174.700 -0.021 0.000 1.036 22 T CA -0.748 61.332 62.100 -0.032 0.000 1.044 22 T CB 0.991 69.838 68.868 -0.036 0.000 0.993 22 T HN 0.511 nan 8.240 nan 0.000 0.535 23 D N 0.058 120.454 120.400 -0.007 0.000 2.133 23 D HA -0.129 4.511 4.640 0.000 0.000 0.195 23 D C 1.859 178.160 176.300 0.001 0.000 0.997 23 D CA 1.598 55.601 54.000 0.005 0.000 0.840 23 D CB -0.265 40.538 40.800 0.004 0.000 0.947 23 D HN 0.878 nan 8.370 nan 0.000 0.452 24 E N 0.189 120.381 120.200 -0.013 0.000 2.110 24 E HA -0.198 4.152 4.350 0.000 0.000 0.193 24 E C 1.971 178.551 176.600 -0.035 0.000 0.988 24 E CA 0.839 57.228 56.400 -0.018 0.000 0.804 24 E CB 0.110 29.796 29.700 -0.023 0.000 0.745 24 E HN 0.326 nan 8.360 nan 0.000 0.458 25 Q N 0.092 119.854 119.800 -0.064 0.000 2.079 25 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 25 Q C 2.300 178.232 176.000 -0.114 0.000 0.974 25 Q CA 1.402 57.130 55.803 -0.124 0.000 0.840 25 Q CB -0.031 28.599 28.738 -0.181 0.000 0.898 25 Q HN 0.375 nan 8.270 nan 0.000 0.430 26 I N 0.545 121.091 120.570 -0.040 0.000 2.179 26 I HA -0.300 3.870 4.170 0.000 0.000 0.242 26 I C 2.411 178.597 176.117 0.114 0.000 1.088 26 I CA 1.050 62.398 61.300 0.081 0.000 1.357 26 I CB -0.417 37.675 38.000 0.152 0.000 1.051 26 I HN 0.172 nan 8.210 nan 0.000 0.409 27 A N 0.686 123.545 122.820 0.065 0.000 1.940 27 A HA -0.203 4.117 4.320 0.000 0.000 0.219 27 A C 2.522 180.146 177.584 0.066 0.000 1.176 27 A CA 1.970 54.046 52.037 0.065 0.000 0.631 27 A CB -0.856 18.166 19.000 0.038 0.000 0.814 27 A HN 0.455 nan 8.150 nan 0.000 0.446 28 A N -1.254 121.585 122.820 0.031 0.000 1.930 28 A HA -0.156 4.164 4.320 0.000 0.000 0.217 28 A C 2.108 179.740 177.584 0.080 0.000 1.175 28 A CA 1.585 53.638 52.037 0.027 0.000 0.627 28 A CB -0.400 18.579 19.000 -0.036 0.000 0.815 28 A HN 0.498 nan 8.150 nan 0.000 0.443 29 Q N -0.250 119.603 119.800 0.089 0.000 2.119 29 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 29 Q C 2.314 178.509 176.000 0.324 0.000 0.972 29 Q CA 1.533 57.469 55.803 0.221 0.000 0.847 29 Q CB -0.809 28.080 28.738 0.252 0.000 0.903 29 Q HN 0.488 nan 8.270 nan 0.000 0.433 30 V N 1.953 122.019 119.914 0.253 0.000 2.407 30 V HA -0.228 3.892 4.120 0.000 0.000 0.248 30 V C 1.723 177.913 176.094 0.161 0.000 1.055 30 V CA 1.903 64.324 62.300 0.201 0.000 1.049 30 V CB -0.533 31.377 31.823 0.146 0.000 0.662 30 V HN 0.237 nan 8.190 nan 0.000 0.455 31 D N -0.993 119.492 120.400 0.141 0.000 2.117 31 D HA -0.203 4.437 4.640 0.000 0.000 0.197 31 D C 1.944 178.320 176.300 0.127 0.000 0.987 31 D CA 1.439 55.502 54.000 0.105 0.000 0.829 31 D CB -0.283 40.570 40.800 0.087 0.000 0.961 31 D HN 0.541 nan 8.370 nan 0.000 0.460 32 Y N 1.392 121.723 120.300 0.052 0.000 2.145 32 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 32 Y C 2.254 178.160 175.900 0.010 0.000 1.145 32 Y CA 1.062 59.187 58.100 0.041 0.000 1.148 32 Y CB -0.424 38.111 38.460 0.127 0.000 0.981 32 Y HN -0.090 nan 8.280 nan 0.000 0.507 33 I N -1.295 119.388 120.570 0.188 0.000 2.118 33 I HA -0.368 3.802 4.170 0.000 0.000 0.241 33 I C 2.254 178.323 176.117 -0.080 0.000 1.070 33 I CA 1.582 62.978 61.300 0.160 0.000 1.327 33 I CB -0.695 37.456 38.000 0.251 0.000 1.034 33 I HN 0.048 nan 8.210 nan 0.000 0.405 34 V N 0.890 120.783 119.914 -0.036 0.000 2.358 34 V HA -0.275 3.845 4.120 0.000 0.000 0.246 34 V C 2.677 178.674 176.094 -0.161 0.000 1.047 34 V CA 1.937 64.199 62.300 -0.063 0.000 1.035 34 V CB -0.989 30.830 31.823 -0.007 0.000 0.658 34 V HN 0.515 nan 8.190 nan 0.000 0.452 35 A N -0.014 122.688 122.820 -0.195 0.000 2.024 35 A HA -0.203 4.117 4.320 0.000 0.000 0.220 35 A C 1.926 179.266 177.584 -0.407 0.000 1.164 35 A CA 1.854 53.748 52.037 -0.238 0.000 0.643 35 A CB -0.499 18.393 19.000 -0.179 0.000 0.806 35 A HN 0.623 nan 8.150 nan 0.000 0.451 36 N N -1.099 117.178 118.700 -0.705 0.000 2.280 36 N HA 0.121 4.861 4.740 0.000 0.000 0.192 36 N C 1.033 176.018 175.510 -0.876 0.000 1.109 36 N CA 0.832 53.237 53.050 -1.075 0.000 0.855 36 N CB 0.428 37.561 38.487 -2.256 0.000 0.974 36 N HN 0.584 nan 8.380 nan 0.000 0.482 37 G N 0.794 109.308 108.800 -0.476 0.000 2.179 37 G HA2 -0.218 3.742 3.960 0.000 0.000 0.257 37 G HA3 -0.218 3.742 3.960 0.000 0.000 0.257 37 G C -0.186 174.699 174.900 -0.025 0.000 1.010 37 G CA -0.076 44.904 45.100 -0.200 0.000 0.736 37 G HN 0.224 nan 8.290 nan 0.000 0.513 38 W N -0.512 120.787 121.300 -0.002 0.000 2.183 38 W HA 0.661 5.321 4.660 0.000 0.000 0.348 38 W C 0.801 177.345 176.519 0.042 0.000 1.257 38 W CA -1.659 55.701 57.345 0.025 0.000 1.324 38 W CB 0.178 29.636 29.460 -0.004 0.000 1.144 38 W HN 0.046 nan 8.180 nan 0.000 0.622 39 I N 4.230 124.994 120.570 0.324 0.000 2.301 39 I HA 0.131 4.301 4.170 0.000 0.000 0.292 39 I C -1.940 174.229 176.117 0.086 0.000 1.046 39 I CA -1.833 59.585 61.300 0.197 0.000 1.282 39 I CB 0.576 38.725 38.000 0.249 0.000 1.409 39 I HN -0.172 nan 8.210 nan 0.000 0.484 40 P HA 0.167 nan 4.420 nan 0.000 0.275 40 P C -0.828 176.445 177.300 -0.045 0.000 1.228 40 P CA -0.393 62.699 63.100 -0.014 0.000 0.786 40 P CB 0.977 32.694 31.700 0.027 0.000 0.927 41 C N 3.562 122.808 119.300 -0.089 0.000 3.082 41 C HA 0.598 5.058 4.460 0.000 0.000 0.324 41 C C -1.382 173.619 174.990 0.019 0.000 1.210 41 C CA -0.533 58.487 59.018 0.003 0.000 1.366 41 C CB 0.360 28.150 27.740 0.084 0.000 1.756 41 C HN 0.454 nan 8.230 nan 0.000 0.485 42 L N 3.736 125.053 121.223 0.157 0.000 2.334 42 L HA 0.701 5.042 4.340 0.000 0.000 0.273 42 L C -0.217 176.839 176.870 0.311 0.000 1.013 42 L CA -0.140 54.810 54.840 0.183 0.000 0.816 42 L CB 1.662 43.829 42.059 0.179 0.000 1.278 42 L HN 0.678 nan 8.230 nan 0.000 0.431 43 E N 2.318 122.703 120.200 0.310 0.000 2.367 43 E HA 0.626 4.976 4.350 0.000 0.000 0.273 43 E C -1.585 175.353 176.600 0.563 0.000 0.903 43 E CA -0.680 55.966 56.400 0.410 0.000 0.764 43 E CB 2.982 32.878 29.700 0.327 0.000 1.252 43 E HN 0.382 nan 8.360 nan 0.000 0.446 44 F N -0.645 119.466 119.950 0.268 0.000 2.645 44 F HA 0.914 5.441 4.527 0.000 0.000 0.310 44 F C -1.488 174.098 175.800 -0.357 0.000 1.102 44 F CA -0.975 57.007 58.000 -0.030 0.000 0.952 44 F CB 1.493 40.395 39.000 -0.164 0.000 1.326 44 F HN 0.554 nan 8.300 nan 0.000 0.456 45 A N 1.422 123.874 122.820 -0.613 0.000 2.604 45 A HA 0.482 4.802 4.320 0.000 0.000 0.295 45 A C 0.066 177.401 177.584 -0.414 0.000 1.067 45 A CA -0.638 50.936 52.037 -0.772 0.000 0.683 45 A CB 1.527 19.589 19.000 -1.563 0.000 1.281 45 A HN 0.952 nan 8.150 nan 0.000 0.407 46 E N -0.128 119.855 120.200 -0.363 0.000 2.077 46 E HA -0.106 4.244 4.350 0.000 0.000 0.193 46 E C -0.214 176.138 176.600 -0.414 0.000 0.989 46 E CA 1.484 57.625 56.400 -0.431 0.000 0.800 46 E CB -0.057 29.258 29.700 -0.642 0.000 0.746 46 E HN 0.761 nan 8.360 nan 0.000 0.452 47 H N -1.879 117.190 119.070 -0.002 0.000 2.747 47 H HA 0.328 4.884 4.556 0.000 0.000 0.371 47 H C -1.097 174.115 175.328 -0.193 0.000 1.161 47 H CA -0.714 55.369 56.048 0.057 0.000 1.167 47 H CB 2.046 31.834 29.762 0.045 0.000 1.732 47 H HN -0.170 nan 8.280 nan 0.000 0.544 48 S N 2.146 117.765 115.700 -0.136 0.000 2.669 48 S HA 0.348 4.818 4.470 0.000 0.000 0.315 48 S C -1.212 173.429 174.600 0.068 0.000 1.106 48 S CA -0.820 57.325 58.200 -0.092 0.000 1.107 48 S CB -0.158 62.811 63.200 -0.385 0.000 0.990 48 S HN 0.585 nan 8.310 nan 0.000 0.471 49 N N 5.391 124.149 118.700 0.097 0.000 2.284 49 N HA 0.385 5.125 4.740 0.000 0.000 0.300 49 N C -1.908 173.583 175.510 -0.031 0.000 1.047 49 N CA -1.560 51.505 53.050 0.025 0.000 0.821 49 N CB 2.035 40.531 38.487 0.015 0.000 1.337 49 N HN 0.370 nan 8.380 nan 0.000 0.482 50 P HA -0.132 nan 4.420 nan 0.000 0.217 50 P C 0.404 177.544 177.300 -0.265 0.000 1.148 50 P CA 1.411 64.415 63.100 -0.161 0.000 0.828 50 P CB 0.574 32.192 31.700 -0.137 0.000 0.783 51 E N -0.383 119.688 120.200 -0.216 0.000 2.347 51 E HA -0.048 4.302 4.350 0.000 0.000 0.196 51 E C 0.846 177.220 176.600 -0.376 0.000 1.008 51 E CA 0.587 56.820 56.400 -0.277 0.000 0.852 51 E CB -0.346 29.286 29.700 -0.114 0.000 0.783 51 E HN 0.349 nan 8.360 nan 0.000 0.505 52 E N 0.060 120.117 120.200 -0.237 0.000 2.046 52 E HA 0.075 4.425 4.350 0.000 0.000 0.279 52 E C -0.070 176.443 176.600 -0.144 0.000 0.989 52 E CA -0.218 56.136 56.400 -0.077 0.000 0.798 52 E CB 0.400 30.159 29.700 0.097 0.000 1.086 52 E HN 0.156 nan 8.360 nan 0.000 0.399 53 F N 1.937 121.838 119.950 -0.081 0.000 2.084 53 F HA -0.129 4.398 4.527 0.000 0.000 0.296 53 F C 0.845 176.463 175.800 -0.303 0.000 1.111 53 F CA 0.964 58.792 58.000 -0.288 0.000 1.224 53 F CB -0.189 38.505 39.000 -0.510 0.000 0.991 53 F HN 0.422 nan 8.300 nan 0.000 0.471 54 Y N -1.115 119.342 120.300 0.261 0.000 2.323 54 Y HA 0.239 4.789 4.550 0.000 0.000 0.331 54 Y C -0.118 175.982 175.900 0.333 0.000 1.092 54 Y CA -1.580 56.639 58.100 0.198 0.000 1.150 54 Y CB 0.331 38.877 38.460 0.145 0.000 1.200 54 Y HN -0.117 nan 8.280 nan 0.000 0.472 55 W N 0.329 121.711 121.300 0.137 0.000 2.767 55 W HA 0.490 5.150 4.660 0.000 0.000 0.375 55 W C -0.341 176.111 176.519 -0.111 0.000 1.461 55 W CA -1.449 55.881 57.345 -0.024 0.000 1.415 55 W CB 0.456 29.881 29.460 -0.058 0.000 1.581 55 W HN 0.189 nan 8.180 nan 0.000 0.672 56 T N 2.449 116.905 114.554 -0.164 0.000 2.817 56 T HA 0.276 4.626 4.350 0.000 0.000 0.293 56 T C 0.118 174.668 174.700 -0.251 0.000 0.964 56 T CA -0.514 61.348 62.100 -0.398 0.000 1.085 56 T CB 0.419 68.731 68.868 -0.927 0.000 0.921 56 T HN 0.212 nan 8.240 nan 0.000 0.502 57 M N 4.355 123.953 119.600 -0.004 0.000 2.219 57 M HA 0.163 4.643 4.480 0.000 0.000 0.353 57 M C -0.337 176.181 176.300 0.364 0.000 1.304 57 M CA -0.419 54.986 55.300 0.176 0.000 1.115 57 M CB 0.467 33.146 32.600 0.132 0.000 1.664 57 M HN 0.701 nan 8.290 nan 0.000 0.459 58 W N 8.937 130.432 121.300 0.325 0.000 2.481 58 W HA 0.167 4.827 4.660 0.000 0.000 0.320 58 W C -0.111 176.523 176.519 0.192 0.000 1.209 58 W CA -0.149 57.402 57.345 0.342 0.000 1.400 58 W CB 0.374 30.000 29.460 0.275 0.000 1.361 58 W HN 0.908 nan 8.180 nan 0.000 0.456 59 K N 1.851 122.050 120.400 -0.335 0.000 1.751 59 K HA -0.305 4.015 4.320 0.000 0.000 0.134 59 K C -0.338 176.226 176.600 -0.060 0.000 1.167 59 K CA 1.396 57.505 56.287 -0.297 0.000 0.330 59 K CB -1.389 30.854 32.500 -0.429 0.000 0.663 59 K HN 0.520 nan 8.250 nan 0.000 0.817 60 L N 1.164 122.373 121.223 -0.024 0.000 2.327 60 L HA 0.488 4.828 4.340 0.000 0.000 0.258 60 L C -2.438 174.406 176.870 -0.044 0.000 1.024 60 L CA -2.303 52.549 54.840 0.019 0.000 0.825 60 L CB 1.866 43.969 42.059 0.072 0.000 1.386 60 L HN 0.325 nan 8.230 nan 0.000 0.417 61 P HA 0.115 nan 4.420 nan 0.000 0.267 61 P C -0.598 176.348 177.300 -0.591 0.000 1.200 61 P CA 0.147 63.021 63.100 -0.377 0.000 0.772 61 P CB 0.357 31.675 31.700 -0.637 0.000 0.855 62 M N 2.576 121.991 119.600 -0.308 0.000 3.586 62 M HA 0.200 4.680 4.480 0.000 0.000 0.225 62 M C -0.473 175.765 176.300 -0.102 0.000 1.428 62 M CA -0.228 54.988 55.300 -0.139 0.000 1.613 62 M CB -0.892 31.701 32.600 -0.011 0.000 1.063 62 M HN 0.185 nan 8.290 nan 0.000 0.593 63 F N 1.040 121.052 119.950 0.102 0.000 2.623 63 F HA 0.209 4.736 4.527 0.000 0.000 0.383 63 F C 1.624 177.467 175.800 0.070 0.000 1.077 63 F CA 1.143 59.196 58.000 0.088 0.000 1.268 63 F CB -0.260 38.780 39.000 0.067 0.000 1.053 63 F HN 0.774 nan 8.300 nan 0.000 0.571 64 G N 1.118 110.065 108.800 0.245 0.000 2.184 64 G HA2 -0.338 3.622 3.960 0.000 0.000 0.264 64 G HA3 -0.338 3.622 3.960 0.000 0.000 0.264 64 G C 0.281 175.244 174.900 0.105 0.000 0.975 64 G CA -0.191 45.000 45.100 0.152 0.000 0.642 64 G HN 0.965 nan 8.290 nan 0.000 0.536 65 C N 1.445 120.804 119.300 0.098 0.000 2.629 65 C HA 0.664 5.124 4.460 0.000 0.000 0.410 65 C C 1.615 176.639 174.990 0.058 0.000 1.339 65 C CA 0.025 59.085 59.018 0.071 0.000 1.810 65 C CB -0.315 27.462 27.740 0.062 0.000 2.549 65 C HN 0.476 nan 8.230 nan 0.000 0.589 66 R N 2.517 123.043 120.500 0.044 0.000 2.600 66 R HA 0.180 4.520 4.340 0.000 0.000 0.392 66 R C -0.718 175.598 176.300 0.026 0.000 1.032 66 R CA -0.173 55.944 56.100 0.028 0.000 1.139 66 R CB 0.226 30.538 30.300 0.020 0.000 1.400 66 R HN 0.708 nan 8.270 nan 0.000 0.566 67 D N 1.412 121.833 120.400 0.035 0.000 2.461 67 D HA 0.173 4.813 4.640 0.000 0.000 0.240 67 D C -1.572 174.752 176.300 0.040 0.000 1.094 67 D CA -2.383 51.637 54.000 0.034 0.000 0.868 67 D CB 1.857 42.678 40.800 0.035 0.000 1.062 67 D HN -0.122 nan 8.370 nan 0.000 0.530 68 P HA -0.169 nan 4.420 nan 0.000 0.218 68 P C 1.612 178.940 177.300 0.046 0.000 1.148 68 P CA 0.799 63.928 63.100 0.048 0.000 0.822 68 P CB 0.262 31.989 31.700 0.046 0.000 0.784 69 M N -0.396 119.228 119.600 0.039 0.000 2.159 69 M HA -0.126 4.354 4.480 0.000 0.000 0.263 69 M C 2.335 178.659 176.300 0.040 0.000 1.063 69 M CA 1.450 56.771 55.300 0.036 0.000 1.110 69 M CB -1.784 30.834 32.600 0.030 0.000 1.374 69 M HN 0.084 nan 8.290 nan 0.000 0.411 70 Q N -0.201 119.626 119.800 0.045 0.000 2.084 70 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 70 Q C 2.089 178.125 176.000 0.060 0.000 0.978 70 Q CA 1.526 57.361 55.803 0.053 0.000 0.844 70 Q CB 0.130 28.900 28.738 0.055 0.000 0.898 70 Q HN 0.347 nan 8.270 nan 0.000 0.426 71 V N 0.903 120.851 119.914 0.057 0.000 2.358 71 V HA -0.275 3.845 4.120 0.000 0.000 0.246 71 V C 2.251 178.374 176.094 0.047 0.000 1.047 71 V CA 1.458 63.793 62.300 0.058 0.000 1.035 71 V CB -0.519 31.340 31.823 0.059 0.000 0.658 71 V HN 0.365 nan 8.190 nan 0.000 0.452 72 L N -0.602 120.647 121.223 0.044 0.000 2.083 72 L HA -0.174 4.166 4.340 0.000 0.000 0.209 72 L C 2.790 179.671 176.870 0.019 0.000 1.083 72 L CA 1.621 56.480 54.840 0.032 0.000 0.752 72 L CB -0.577 41.502 42.059 0.035 0.000 0.899 72 L HN 0.225 nan 8.230 nan 0.000 0.433 73 R N -0.446 120.072 120.500 0.030 0.000 2.092 73 R HA -0.123 4.217 4.340 0.000 0.000 0.231 73 R C 2.219 178.540 176.300 0.036 0.000 1.119 73 R CA 0.886 57.004 56.100 0.031 0.000 0.970 73 R CB -0.118 30.208 30.300 0.044 0.000 0.864 73 R HN 0.304 nan 8.270 nan 0.000 0.440 74 E N 0.786 121.023 120.200 0.062 0.000 2.106 74 E HA -0.127 4.223 4.350 0.000 0.000 0.192 74 E C 2.022 178.567 176.600 -0.092 0.000 0.984 74 E CA 0.861 57.316 56.400 0.091 0.000 0.806 74 E CB -0.127 29.690 29.700 0.195 0.000 0.750 74 E HN 0.361 nan 8.360 nan 0.000 0.458 75 I N 0.504 121.025 120.570 -0.082 0.000 2.151 75 I HA -0.285 3.885 4.170 0.000 0.000 0.243 75 I C 2.386 178.397 176.117 -0.177 0.000 1.080 75 I CA 0.919 62.135 61.300 -0.140 0.000 1.339 75 I CB -0.388 37.575 38.000 -0.062 0.000 1.039 75 I HN -0.054 nan 8.210 nan 0.000 0.409 76 V N 0.961 120.810 119.914 -0.107 0.000 2.343 76 V HA -0.315 3.805 4.120 0.000 0.000 0.247 76 V C 2.674 178.679 176.094 -0.148 0.000 1.051 76 V CA 2.110 64.349 62.300 -0.101 0.000 1.036 76 V CB -1.034 30.761 31.823 -0.047 0.000 0.654 76 V HN 0.520 nan 8.190 nan 0.000 0.451 77 A N -1.153 121.586 122.820 -0.134 0.000 1.898 77 A HA -0.260 4.060 4.320 0.000 0.000 0.216 77 A C 2.421 179.730 177.584 -0.458 0.000 1.181 77 A CA 1.890 53.862 52.037 -0.108 0.000 0.620 77 A CB -1.176 17.916 19.000 0.152 0.000 0.819 77 A HN 0.605 nan 8.150 nan 0.000 0.442 78 C N 0.116 118.820 119.300 -0.994 0.000 2.413 78 C HA -0.129 4.331 4.460 0.000 0.000 0.276 78 C C 3.203 177.732 174.990 -0.768 0.000 1.236 78 C CA 2.421 60.416 59.018 -1.703 0.000 1.735 78 C CB -1.431 25.331 27.740 -1.629 0.000 2.031 78 C HN 0.736 nan 8.230 nan 0.000 0.474 79 T N -1.327 112.955 114.554 -0.454 0.000 2.915 79 T HA -0.166 4.184 4.350 0.000 0.000 0.269 79 T C 1.900 176.470 174.700 -0.217 0.000 1.071 79 T CA 1.693 63.638 62.100 -0.259 0.000 1.132 79 T CB -0.518 68.246 68.868 -0.175 0.000 0.878 79 T HN 0.735 nan 8.240 nan 0.000 0.479 80 K N 1.380 121.643 120.400 -0.228 0.000 2.057 80 K HA 0.109 4.429 4.320 0.000 0.000 0.206 80 K C 2.598 179.064 176.600 -0.222 0.000 1.050 80 K CA 1.073 57.255 56.287 -0.176 0.000 0.935 80 K CB -0.534 31.890 32.500 -0.126 0.000 0.715 80 K HN 0.399 nan 8.250 nan 0.000 0.439 81 A N 0.285 122.927 122.820 -0.297 0.000 1.969 81 A HA -0.020 4.300 4.320 0.000 0.000 0.218 81 A C 0.501 177.594 177.584 -0.818 0.000 1.169 81 A CA 0.863 52.621 52.037 -0.464 0.000 0.635 81 A CB -0.089 18.730 19.000 -0.301 0.000 0.810 81 A HN 0.286 nan 8.150 nan 0.000 0.445 82 F N -0.506 119.276 119.950 -0.281 0.000 2.531 82 F HA 0.313 4.840 4.527 0.000 0.000 0.333 82 F C -1.784 173.892 175.800 -0.207 0.000 1.292 82 F CA -1.792 56.060 58.000 -0.246 0.000 1.184 82 F CB 1.587 40.367 39.000 -0.367 0.000 1.426 82 F HN 0.069 nan 8.300 nan 0.000 0.559 83 P HA -0.068 nan 4.420 nan 0.000 0.233 83 P C 0.290 177.548 177.300 -0.070 0.000 1.167 83 P CA 1.182 64.233 63.100 -0.082 0.000 0.770 83 P CB 0.485 32.131 31.700 -0.090 0.000 0.837 84 D N -0.734 119.638 120.400 -0.046 0.000 2.398 84 D HA 0.201 4.841 4.640 0.000 0.000 0.210 84 D C 0.897 177.120 176.300 -0.129 0.000 1.094 84 D CA 0.005 53.958 54.000 -0.077 0.000 0.839 84 D CB 0.594 41.366 40.800 -0.047 0.000 0.963 84 D HN 0.115 nan 8.370 nan 0.000 0.506 85 A N 0.199 122.967 122.820 -0.085 0.000 2.286 85 A HA 0.429 4.749 4.320 0.000 0.000 0.286 85 A C -0.624 176.824 177.584 -0.227 0.000 1.097 85 A CA -0.420 51.545 52.037 -0.120 0.000 0.821 85 A CB 0.347 19.357 19.000 0.016 0.000 1.076 85 A HN -0.010 nan 8.150 nan 0.000 0.490 86 Y N 0.138 120.304 120.300 -0.223 0.000 2.425 86 Y HA 0.388 4.938 4.550 0.000 0.000 0.331 86 Y C 0.284 176.119 175.900 -0.108 0.000 1.157 86 Y CA 0.615 58.581 58.100 -0.222 0.000 1.372 86 Y CB 0.851 39.059 38.460 -0.420 0.000 1.253 86 Y HN 0.296 nan 8.280 nan 0.000 0.536 87 V N 4.795 124.831 119.914 0.204 0.000 2.686 87 V HA 0.539 4.659 4.120 0.000 0.000 0.306 87 V C -0.706 175.548 176.094 0.267 0.000 1.065 87 V CA -1.181 61.262 62.300 0.238 0.000 0.894 87 V CB 1.942 33.797 31.823 0.053 0.000 1.004 87 V HN 0.779 nan 8.190 nan 0.000 0.424 88 R N 3.734 124.414 120.500 0.300 0.000 2.740 88 R HA 0.855 5.196 4.340 0.000 0.000 0.282 88 R C -1.471 174.771 176.300 -0.097 0.000 0.969 88 R CA -0.900 55.233 56.100 0.056 0.000 0.918 88 R CB 2.250 32.536 30.300 -0.023 0.000 1.175 88 R HN 0.519 nan 8.270 nan 0.000 0.464 89 L N 3.330 124.346 121.223 -0.346 0.000 2.275 89 L HA 0.476 4.816 4.340 0.000 0.000 0.288 89 L C -0.499 176.105 176.870 -0.443 0.000 1.046 89 L CA -0.364 54.238 54.840 -0.396 0.000 0.805 89 L CB 1.624 43.362 42.059 -0.535 0.000 1.193 89 L HN 0.675 nan 8.230 nan 0.000 0.426 90 V N 2.314 122.032 119.914 -0.326 0.000 3.155 90 V HA 1.074 5.194 4.120 0.000 0.000 0.313 90 V C -0.620 175.216 176.094 -0.429 0.000 1.162 90 V CA -0.223 61.839 62.300 -0.397 0.000 1.048 90 V CB 1.468 33.000 31.823 -0.485 0.000 1.092 90 V HN 1.162 nan 8.190 nan 0.000 0.447 91 A N 1.164 123.672 122.820 -0.520 0.000 2.520 91 A HA 0.903 5.223 4.320 0.000 0.000 0.298 91 A C -1.547 175.705 177.584 -0.553 0.000 1.051 91 A CA -0.402 51.385 52.037 -0.416 0.000 0.690 91 A CB 1.451 20.423 19.000 -0.046 0.000 1.281 91 A HN 0.849 nan 8.150 nan 0.000 0.402 92 F N 1.022 120.949 119.950 -0.039 0.000 2.480 92 F HA 0.522 5.049 4.527 0.000 0.000 0.329 92 F C 0.151 175.924 175.800 -0.045 0.000 1.091 92 F CA -0.700 57.262 58.000 -0.063 0.000 0.972 92 F CB 1.947 40.953 39.000 0.010 0.000 1.150 92 F HN 0.545 nan 8.300 nan 0.000 0.467 93 D N 2.007 122.458 120.400 0.084 0.000 2.349 93 D HA 0.101 4.742 4.640 0.000 0.000 0.232 93 D C 0.504 176.890 176.300 0.143 0.000 1.071 93 D CA -0.339 53.719 54.000 0.097 0.000 0.832 93 D CB 0.774 41.527 40.800 -0.079 0.000 1.086 93 D HN 0.600 nan 8.370 nan 0.000 0.504 94 N N 3.337 122.144 118.700 0.178 0.000 2.463 94 N HA -0.127 4.613 4.740 0.000 0.000 0.181 94 N C 0.789 176.350 175.510 0.085 0.000 1.078 94 N CA 0.475 53.600 53.050 0.125 0.000 0.902 94 N CB 0.256 38.825 38.487 0.137 0.000 0.970 94 N HN 0.355 nan 8.380 nan 0.000 0.451 95 Q N 1.057 120.915 119.800 0.096 0.000 2.089 95 Q HA 0.116 4.456 4.340 0.000 0.000 0.195 95 Q C 1.330 177.362 176.000 0.053 0.000 0.963 95 Q CA 1.131 56.978 55.803 0.073 0.000 0.834 95 Q CB -0.055 28.736 28.738 0.088 0.000 0.906 95 Q HN 0.425 nan 8.270 nan 0.000 0.452 96 K N 0.643 121.075 120.400 0.054 0.000 2.400 96 K HA 0.011 4.331 4.320 0.000 0.000 0.194 96 K C 0.053 176.666 176.600 0.021 0.000 1.033 96 K CA -0.044 56.261 56.287 0.031 0.000 1.021 96 K CB 0.250 32.762 32.500 0.021 0.000 0.808 96 K HN 0.144 nan 8.250 nan 0.000 0.505 97 Q N 0.815 120.634 119.800 0.031 0.000 2.448 97 Q HA -0.200 4.140 4.340 0.000 0.000 0.356 97 Q C -1.646 174.365 176.000 0.018 0.000 1.430 97 Q CA 0.173 55.987 55.803 0.019 0.000 1.011 97 Q CB -0.957 27.781 28.738 -0.000 0.000 1.203 97 Q HN 0.103 nan 8.270 nan 0.000 0.351 98 V N 1.345 121.286 119.914 0.045 0.000 3.147 98 V HA 0.295 4.415 4.120 0.000 0.000 0.299 98 V C -0.975 175.192 176.094 0.122 0.000 1.302 98 V CA -0.530 61.804 62.300 0.056 0.000 1.015 98 V CB 2.162 33.985 31.823 0.001 0.000 1.086 98 V HN 0.514 nan 8.190 nan 0.000 0.437 99 Q N 2.753 122.659 119.800 0.177 0.000 2.311 99 Q HA 0.235 4.575 4.340 0.000 0.000 0.272 99 Q C 0.130 176.036 176.000 -0.157 0.000 1.012 99 Q CA 0.587 56.421 55.803 0.052 0.000 0.891 99 Q CB 0.987 29.734 28.738 0.015 0.000 1.201 99 Q HN 0.761 nan 8.270 nan 0.000 0.391 100 I N 3.994 124.364 120.570 -0.332 0.000 4.181 100 I HA 0.162 4.332 4.170 0.000 0.000 0.331 100 I C -0.366 175.508 176.117 -0.406 0.000 1.312 100 I CA 0.057 61.066 61.300 -0.485 0.000 1.146 100 I CB 0.694 38.108 38.000 -0.977 0.000 1.074 100 I HN 0.779 nan 8.210 nan 0.000 0.402 101 M N -1.093 118.326 119.600 -0.302 0.000 2.644 101 M HA 0.793 5.273 4.480 0.000 0.000 0.273 101 M C -0.962 175.255 176.300 -0.139 0.000 1.253 101 M CA -0.446 54.780 55.300 -0.124 0.000 0.852 101 M CB 1.986 34.630 32.600 0.074 0.000 1.708 101 M HN -0.178 nan 8.290 nan 0.000 0.471 102 G N 1.812 110.581 108.800 -0.051 0.000 2.658 102 G HA2 0.607 4.567 3.960 0.000 0.000 0.301 102 G HA3 0.607 4.567 3.960 0.000 0.000 0.301 102 G C -1.954 172.962 174.900 0.027 0.000 1.481 102 G CA -0.636 44.384 45.100 -0.134 0.000 0.931 102 G HN 1.513 nan 8.290 nan 0.000 0.573 103 F N 0.229 120.162 119.950 -0.029 0.000 2.693 103 F HA 0.772 5.299 4.527 0.000 0.000 0.309 103 F C -1.369 174.474 175.800 0.072 0.000 1.129 103 F CA -1.689 56.333 58.000 0.038 0.000 0.948 103 F CB 1.015 40.130 39.000 0.192 0.000 1.315 103 F HN 0.457 nan 8.300 nan 0.000 0.447 104 L N 2.390 123.777 121.223 0.274 0.000 2.455 104 L HA 0.320 4.660 4.340 0.000 0.000 0.272 104 L C 0.917 177.930 176.870 0.239 0.000 1.174 104 L CA 0.197 55.158 54.840 0.200 0.000 0.869 104 L CB 1.426 43.581 42.059 0.160 0.000 1.130 104 L HN 0.779 nan 8.230 nan 0.000 0.474 105 V N 0.363 120.347 119.914 0.117 0.000 3.604 105 V HA 0.360 4.480 4.120 0.000 0.000 0.277 105 V C 0.240 176.357 176.094 0.037 0.000 1.399 105 V CA -0.115 62.250 62.300 0.108 0.000 1.034 105 V CB -0.110 31.746 31.823 0.054 0.000 0.824 105 V HN 0.805 nan 8.190 nan 0.000 0.439 106 Q N 0.699 120.506 119.800 0.013 0.000 2.353 106 Q HA 0.610 4.950 4.340 0.000 0.000 0.275 106 Q C -1.489 174.434 176.000 -0.129 0.000 1.029 106 Q CA -0.701 55.067 55.803 -0.058 0.000 0.848 106 Q CB 2.811 31.505 28.738 -0.073 0.000 1.390 106 Q HN 0.559 nan 8.270 nan 0.000 0.401 107 R N 2.140 122.495 120.500 -0.242 0.000 2.854 107 R HA 0.604 4.944 4.340 0.000 0.000 0.271 107 R C -2.577 173.460 176.300 -0.438 0.000 0.996 107 R CA -2.103 53.696 56.100 -0.503 0.000 0.961 107 R CB 1.324 31.339 30.300 -0.475 0.000 1.182 107 R HN 0.419 nan 8.270 nan 0.000 0.479 108 P HA -0.006 nan 4.420 nan 0.000 0.266 108 P C -0.082 177.136 177.300 -0.136 0.000 1.195 108 P CA -0.102 62.806 63.100 -0.321 0.000 0.768 108 P CB 0.633 32.137 31.700 -0.327 0.000 0.838 109 K N 0.998 121.350 120.400 -0.080 0.000 2.228 109 K HA -0.039 4.281 4.320 0.000 0.000 0.202 109 K C 1.497 178.090 176.600 -0.013 0.000 1.051 109 K CA 1.531 57.803 56.287 -0.026 0.000 0.960 109 K CB -0.930 31.553 32.500 -0.030 0.000 0.743 109 K HN 0.571 nan 8.250 nan 0.000 0.458 110 T N -0.408 114.134 114.554 -0.020 0.000 3.113 110 T HA 0.135 4.485 4.350 0.000 0.000 0.263 110 T C 0.945 175.653 174.700 0.015 0.000 1.143 110 T CA 0.097 62.194 62.100 -0.005 0.000 1.090 110 T CB -0.134 68.735 68.868 0.001 0.000 0.922 110 T HN 0.101 nan 8.240 nan 0.000 0.521 111 A N 2.797 125.640 122.820 0.039 0.000 2.409 111 A HA 0.502 4.822 4.320 0.000 0.000 0.267 111 A C 1.185 178.767 177.584 -0.004 0.000 1.127 111 A CA -0.862 51.239 52.037 0.106 0.000 0.795 111 A CB 0.164 19.308 19.000 0.240 0.000 1.061 111 A HN 0.560 nan 8.150 nan 0.000 0.502 112 R N 2.361 122.838 120.500 -0.039 0.000 2.629 112 R HA 0.095 4.435 4.340 0.000 0.000 0.408 112 R C -0.936 175.287 176.300 -0.128 0.000 1.057 112 R CA 0.237 56.229 56.100 -0.180 0.000 1.119 112 R CB 0.074 30.302 30.300 -0.122 0.000 1.403 112 R HN 0.657 nan 8.270 nan 0.000 0.576 113 D N 0.859 121.276 120.400 0.027 0.000 2.328 113 D HA 0.009 4.649 4.640 0.000 0.000 0.221 113 D C 0.305 176.733 176.300 0.213 0.000 1.072 113 D CA -0.258 53.819 54.000 0.129 0.000 0.850 113 D CB -0.215 40.716 40.800 0.219 0.000 0.922 113 D HN 0.331 nan 8.370 nan 0.000 0.516 114 F N -1.072 118.953 119.950 0.125 0.000 2.593 114 F HA 0.699 5.226 4.527 0.000 0.000 0.320 114 F C -0.522 175.296 175.800 0.031 0.000 1.060 114 F CA -1.321 56.745 58.000 0.110 0.000 0.940 114 F CB 1.178 40.333 39.000 0.259 0.000 1.268 114 F HN -0.389 nan 8.300 nan 0.000 0.475 115 Q N 2.523 122.397 119.800 0.123 0.000 2.245 115 Q HA 0.450 4.790 4.340 0.000 0.000 0.256 115 Q C -2.515 173.556 176.000 0.118 0.000 0.942 115 Q CA -2.112 53.681 55.803 -0.016 0.000 0.896 115 Q CB 1.677 30.351 28.738 -0.106 0.000 1.272 115 Q HN 0.471 nan 8.270 nan 0.000 0.442 116 P HA -0.004 nan 4.420 nan 0.000 0.268 116 P C 0.057 177.372 177.300 0.025 0.000 1.208 116 P CA 0.180 63.322 63.100 0.071 0.000 0.777 116 P CB 0.614 32.326 31.700 0.020 0.000 0.875 117 A N 3.453 126.298 122.820 0.042 0.000 1.927 117 A HA -0.262 4.058 4.320 0.000 0.000 0.220 117 A C 1.668 179.252 177.584 0.001 0.000 1.185 117 A CA 2.282 54.337 52.037 0.030 0.000 0.639 117 A CB -1.344 17.689 19.000 0.055 0.000 0.820 117 A HN 0.758 nan 8.150 nan 0.000 0.451 118 N N -1.528 117.171 118.700 -0.002 0.000 2.461 118 N HA -0.020 4.720 4.740 0.000 0.000 0.188 118 N C 0.642 176.126 175.510 -0.043 0.000 1.134 118 N CA 0.603 53.647 53.050 -0.010 0.000 0.878 118 N CB 0.044 38.532 38.487 0.001 0.000 0.972 118 N HN 0.310 nan 8.380 nan 0.000 0.456 119 K N 0.314 120.668 120.400 -0.076 0.000 2.387 119 K HA 0.252 4.572 4.320 0.000 0.000 0.203 119 K C 1.047 177.525 176.600 -0.203 0.000 1.030 119 K CA -0.151 56.070 56.287 -0.111 0.000 1.099 119 K CB 0.682 33.125 32.500 -0.094 0.000 0.863 119 K HN 0.220 nan 8.250 nan 0.000 0.529 120 R N 0.773 121.102 120.500 -0.286 0.000 2.193 120 R HA 0.004 4.344 4.340 0.000 0.000 0.213 120 R C 0.649 176.520 176.300 -0.714 0.000 1.055 120 R CA 0.600 56.322 56.100 -0.630 0.000 0.995 120 R CB 0.243 30.034 30.300 -0.849 0.000 0.893 120 R HN 0.046 nan 8.270 nan 0.000 0.459 121 S N -0.611 114.900 115.700 -0.315 0.000 2.570 121 S HA 0.619 5.089 4.470 0.000 0.000 0.286 121 S C -0.261 174.304 174.600 -0.059 0.000 1.099 121 S CA -0.993 57.135 58.200 -0.120 0.000 0.913 121 S CB 2.228 65.483 63.200 0.092 0.000 1.085 121 S HN -0.012 nan 8.310 nan 0.000 0.480 122 V N 0.000 119.900 119.914 -0.023 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 122 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556