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 1m0i_1_D DATA FIRST_RESID 17 DATA SEQUENCE SGLEDKVSKQ LESKGIKFEY EEWKVPYVIP ASNHTYTPDF LLPNGIFVET DATA SEQUENCE KGLWESDDRK KHLLIREQHP ELDIRIVFSS SRTKLYKGSP TSYGEFCEKH DATA SEQUENCE GIKFADKLIP AEWIKEPKKE VPFDRLKRK 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.602 174.600 0.003 0.000 1.055 17 S CA 0.000 58.212 58.200 0.020 0.000 1.107 17 S CB 0.000 63.214 63.200 0.024 0.000 0.593 18 G N 0.437 109.238 108.800 0.000 0.000 2.425 18 G HA2 0.158 4.118 3.960 0.000 0.000 0.213 18 G HA3 0.158 4.118 3.960 0.000 0.000 0.213 18 G C 1.229 176.120 174.900 -0.015 0.000 1.201 18 G CA 1.008 46.104 45.100 -0.007 0.000 0.799 18 G HN 0.625 nan 8.290 nan 0.000 0.534 19 L N 1.304 122.518 121.223 -0.016 0.000 2.068 19 L HA 0.198 4.538 4.340 0.000 0.000 0.204 19 L C 3.116 179.961 176.870 -0.043 0.000 1.076 19 L CA 2.546 57.370 54.840 -0.026 0.000 0.753 19 L CB -1.098 40.948 42.059 -0.021 0.000 0.910 19 L HN 0.383 nan 8.230 nan 0.000 0.439 20 E N -0.037 120.142 120.200 -0.035 0.000 2.085 20 E HA -0.255 4.095 4.350 0.000 0.000 0.194 20 E C 1.892 178.417 176.600 -0.125 0.000 0.994 20 E CA 2.154 58.515 56.400 -0.065 0.000 0.801 20 E CB -1.987 27.722 29.700 0.016 0.000 0.743 20 E HN 0.731 nan 8.360 nan 0.000 0.453 21 D N 1.070 121.424 120.400 -0.077 0.000 2.097 21 D HA -0.177 4.463 4.640 0.000 0.000 0.195 21 D C 2.209 178.469 176.300 -0.067 0.000 0.989 21 D CA 1.599 55.554 54.000 -0.075 0.000 0.827 21 D CB -0.568 40.211 40.800 -0.035 0.000 0.966 21 D HN 0.530 nan 8.370 nan 0.000 0.456 22 K N -0.118 120.251 120.400 -0.052 0.000 2.147 22 K HA -0.002 4.318 4.320 0.000 0.000 0.205 22 K C 2.389 178.956 176.600 -0.055 0.000 1.049 22 K CA 1.016 57.278 56.287 -0.041 0.000 0.936 22 K CB 0.141 32.623 32.500 -0.031 0.000 0.722 22 K HN 0.365 nan 8.250 nan 0.000 0.446 23 V N 1.369 121.230 119.914 -0.087 0.000 2.548 23 V HA -0.193 3.927 4.120 0.000 0.000 0.249 23 V C 2.275 178.280 176.094 -0.149 0.000 1.055 23 V CA 2.012 64.245 62.300 -0.113 0.000 1.065 23 V CB -0.261 31.476 31.823 -0.143 0.000 0.681 23 V HN 0.357 nan 8.190 nan 0.000 0.462 24 S N 0.795 116.380 115.700 -0.191 0.000 2.395 24 S HA -0.082 4.388 4.470 0.000 0.000 0.225 24 S C 2.217 176.856 174.600 0.066 0.000 1.027 24 S CA 1.179 59.295 58.200 -0.141 0.000 0.965 24 S CB -0.485 62.579 63.200 -0.226 0.000 0.812 24 S HN 0.584 nan 8.310 nan 0.000 0.482 25 K N 1.736 122.141 120.400 0.008 0.000 2.057 25 K HA -0.006 4.314 4.320 0.000 0.000 0.207 25 K C 2.179 178.795 176.600 0.027 0.000 1.049 25 K CA 1.585 57.886 56.287 0.022 0.000 0.931 25 K CB -1.357 31.143 32.500 -0.000 0.000 0.714 25 K HN 0.595 nan 8.250 nan 0.000 0.440 26 Q N -0.257 119.548 119.800 0.010 0.000 2.167 26 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 26 Q C 2.291 178.310 176.000 0.032 0.000 0.970 26 Q CA 1.790 57.599 55.803 0.010 0.000 0.855 26 Q CB -0.452 28.280 28.738 -0.009 0.000 0.911 26 Q HN 0.525 nan 8.270 nan 0.000 0.438 27 L N -0.190 121.070 121.223 0.062 0.000 2.307 27 L HA 0.133 4.473 4.340 0.000 0.000 0.211 27 L C 2.301 179.268 176.870 0.162 0.000 1.099 27 L CA 1.943 56.856 54.840 0.123 0.000 0.816 27 L CB -1.857 40.299 42.059 0.162 0.000 0.952 27 L HN 0.506 nan 8.230 nan 0.000 0.455 28 E N 0.328 120.625 120.200 0.163 0.000 2.107 28 E HA -0.164 4.186 4.350 0.000 0.000 0.191 28 E C 2.511 179.128 176.600 0.030 0.000 0.982 28 E CA 1.701 58.148 56.400 0.077 0.000 0.809 28 E CB -0.810 28.928 29.700 0.065 0.000 0.756 28 E HN 1.059 nan 8.360 nan 0.000 0.459 29 S N -0.308 115.412 115.700 0.033 0.000 2.406 29 S HA 0.111 4.581 4.470 0.000 0.000 0.224 29 S C 2.426 177.035 174.600 0.015 0.000 1.030 29 S CA 1.404 59.613 58.200 0.016 0.000 0.958 29 S CB -0.169 63.038 63.200 0.012 0.000 0.811 29 S HN 0.695 nan 8.310 nan 0.000 0.489 30 K N 1.440 121.853 120.400 0.023 0.000 2.520 30 K HA 0.310 4.630 4.320 0.000 0.000 0.197 30 K C 1.393 178.003 176.600 0.017 0.000 1.043 30 K CA 0.955 57.253 56.287 0.018 0.000 0.944 30 K CB -1.897 30.617 32.500 0.022 0.000 0.770 30 K HN 1.612 nan 8.250 nan 0.000 0.480 31 G N -2.447 106.363 108.800 0.017 0.000 2.248 31 G HA2 0.261 4.221 3.960 0.000 0.000 0.252 31 G HA3 0.261 4.221 3.960 0.000 0.000 0.252 31 G C 0.084 174.993 174.900 0.015 0.000 1.085 31 G CA 0.433 45.538 45.100 0.009 0.000 0.845 31 G HN 1.651 nan 8.290 nan 0.000 0.494 32 I N -1.525 119.063 120.570 0.030 0.000 2.447 32 I HA 1.007 5.177 4.170 0.000 0.000 0.287 32 I C 0.300 176.445 176.117 0.047 0.000 1.023 32 I CA -0.591 60.737 61.300 0.047 0.000 1.083 32 I CB 0.928 38.972 38.000 0.073 0.000 1.245 32 I HN 1.255 nan 8.210 nan 0.000 0.434 33 K N 5.138 125.543 120.400 0.009 0.000 2.312 33 K HA 0.781 5.101 4.320 0.000 0.000 0.287 33 K C -0.781 175.836 176.600 0.029 0.000 1.062 33 K CA -0.093 56.158 56.287 -0.059 0.000 0.934 33 K CB 0.403 32.867 32.500 -0.060 0.000 1.027 33 K HN 1.886 nan 8.250 nan 0.000 0.478 34 F N -0.852 119.103 119.950 0.007 0.000 2.556 34 F HA 0.679 5.206 4.527 0.000 0.000 0.327 34 F C -0.099 175.729 175.800 0.046 0.000 1.059 34 F CA -1.745 56.267 58.000 0.021 0.000 0.953 34 F CB 1.747 40.754 39.000 0.011 0.000 1.227 34 F HN 0.507 nan 8.300 nan 0.000 0.478 35 E N 1.596 122.073 120.200 0.463 0.000 2.092 35 E HA 0.115 4.465 4.350 0.000 0.000 0.271 35 E C -1.866 175.001 176.600 0.444 0.000 0.919 35 E CA -0.717 55.894 56.400 0.352 0.000 0.760 35 E CB 1.180 30.987 29.700 0.177 0.000 1.106 35 E HN 0.654 nan 8.360 nan 0.000 0.408 36 Y N 3.737 124.246 120.300 0.348 0.000 2.821 36 Y HA 0.130 4.680 4.550 -0.000 0.000 0.331 36 Y C -0.492 175.468 175.900 0.101 0.000 1.251 36 Y CA -0.945 57.273 58.100 0.197 0.000 1.494 36 Y CB -0.561 38.114 38.460 0.358 0.000 1.493 36 Y HN 0.697 nan 8.280 nan 0.000 0.496 37 E N 1.687 121.885 120.200 -0.004 0.000 2.702 37 E HA -0.190 4.160 4.350 0.000 0.000 0.292 37 E C 0.149 176.727 176.600 -0.037 0.000 0.987 37 E CA 0.698 57.035 56.400 -0.105 0.000 0.887 37 E CB -1.333 28.186 29.700 -0.302 0.000 1.417 37 E HN 0.724 nan 8.360 nan 0.000 0.403 38 E N -0.516 119.698 120.200 0.022 0.000 2.411 38 E HA 0.436 4.786 4.350 0.000 0.000 0.228 38 E C -0.255 176.357 176.600 0.021 0.000 1.169 38 E CA 0.619 57.035 56.400 0.026 0.000 1.421 38 E CB -0.229 29.502 29.700 0.052 0.000 1.333 38 E HN 0.830 nan 8.360 nan 0.000 0.434 39 W N -1.322 119.984 121.300 0.009 0.000 4.316 39 W HA 0.623 5.283 4.660 0.000 0.000 0.283 39 W C -0.477 176.046 176.519 0.007 0.000 1.252 39 W CA -0.805 56.547 57.345 0.011 0.000 1.358 39 W CB -0.306 29.165 29.460 0.019 0.000 1.144 39 W HN 0.783 nan 8.180 nan 0.000 0.466 40 K N 1.715 122.122 120.400 0.010 0.000 2.235 40 K HA 0.823 5.143 4.320 0.000 0.000 0.266 40 K C -0.535 176.086 176.600 0.034 0.000 0.980 40 K CA -0.290 56.008 56.287 0.019 0.000 0.849 40 K CB 1.663 34.171 32.500 0.015 0.000 1.098 40 K HN 1.558 nan 8.250 nan 0.000 0.445 41 V N 5.548 125.493 119.914 0.051 0.000 2.318 41 V HA 0.301 4.421 4.120 0.000 0.000 0.271 41 V C -2.122 174.060 176.094 0.146 0.000 1.030 41 V CA -1.615 60.727 62.300 0.070 0.000 0.844 41 V CB 0.909 32.757 31.823 0.042 0.000 1.015 41 V HN 0.880 nan 8.190 nan 0.000 0.460 42 P HA 0.435 nan 4.420 nan 0.000 0.275 42 P C -1.170 176.255 177.300 0.208 0.000 1.227 42 P CA 0.011 63.183 63.100 0.120 0.000 0.781 42 P CB 0.292 32.017 31.700 0.041 0.000 0.906 43 Y N -1.251 119.044 120.300 -0.008 0.000 2.670 43 Y HA 0.737 5.287 4.550 -0.000 0.000 0.334 43 Y C -1.660 174.236 175.900 -0.006 0.000 1.185 43 Y CA -1.495 56.601 58.100 -0.007 0.000 1.053 43 Y CB 0.814 39.270 38.460 -0.007 0.000 1.298 43 Y HN 0.050 nan 8.280 nan 0.000 0.459 44 V N 3.375 123.309 119.914 0.034 0.000 2.487 44 V HA 0.372 4.492 4.120 0.000 0.000 0.298 44 V C -0.246 175.864 176.094 0.026 0.000 1.028 44 V CA -0.796 61.471 62.300 -0.055 0.000 0.860 44 V CB 1.616 33.432 31.823 -0.013 0.000 0.991 44 V HN 0.674 nan 8.190 nan 0.000 0.427 45 I N 7.417 127.964 120.570 -0.038 0.000 2.337 45 I HA 0.282 4.452 4.170 0.000 0.000 0.291 45 I C -1.707 174.421 176.117 0.018 0.000 1.046 45 I CA -1.505 59.816 61.300 0.035 0.000 1.324 45 I CB 1.496 39.506 38.000 0.017 0.000 1.409 45 I HN 0.491 nan 8.210 nan 0.000 0.494 46 P HA 0.128 nan 4.420 nan 0.000 0.269 46 P C -0.263 177.050 177.300 0.022 0.000 1.215 46 P CA -0.410 62.703 63.100 0.022 0.000 0.780 46 P CB 0.490 32.204 31.700 0.024 0.000 0.898 47 A N 2.037 124.866 122.820 0.016 0.000 2.492 47 A HA 0.463 4.783 4.320 0.000 0.000 0.236 47 A C 0.515 178.120 177.584 0.036 0.000 1.078 47 A CA 0.434 52.486 52.037 0.024 0.000 0.773 47 A CB -0.513 18.496 19.000 0.015 0.000 1.023 47 A HN 0.700 nan 8.150 nan 0.000 0.504 48 S N 0.520 116.261 115.700 0.068 0.000 2.588 48 S HA 0.653 5.123 4.470 0.000 0.000 0.275 48 S C -0.927 173.701 174.600 0.045 0.000 1.130 48 S CA -1.067 57.161 58.200 0.047 0.000 0.855 48 S CB 1.309 64.571 63.200 0.104 0.000 1.116 48 S HN 0.683 nan 8.310 nan 0.000 0.472 49 N N 0.569 119.187 118.700 -0.136 0.000 2.405 49 N HA 0.782 5.522 4.740 0.000 0.000 0.299 49 N C -1.180 174.087 175.510 -0.405 0.000 1.075 49 N CA -0.473 52.511 53.050 -0.110 0.000 0.884 49 N CB 1.011 39.453 38.487 -0.075 0.000 1.194 49 N HN 0.713 nan 8.380 nan 0.000 0.491 50 H N -1.772 117.307 119.070 0.016 0.000 2.966 50 H HA 0.681 5.237 4.556 0.000 0.000 0.330 50 H C -0.758 174.587 175.328 0.029 0.000 1.292 50 H CA -0.872 55.188 56.048 0.019 0.000 1.127 50 H CB 1.545 31.317 29.762 0.016 0.000 1.863 50 H HN 0.582 nan 8.280 nan 0.000 0.543 51 T N -1.623 113.039 114.554 0.179 0.000 2.903 51 T HA 0.566 4.916 4.350 0.000 0.000 0.299 51 T C -1.766 173.024 174.700 0.151 0.000 1.093 51 T CA -0.896 61.273 62.100 0.114 0.000 1.002 51 T CB 1.887 70.782 68.868 0.047 0.000 1.127 51 T HN 0.594 nan 8.240 nan 0.000 0.488 52 Y N 0.465 120.735 120.300 -0.050 0.000 2.457 52 Y HA 0.635 5.185 4.550 0.000 0.000 0.343 52 Y C -1.120 174.719 175.900 -0.101 0.000 0.994 52 Y CA -0.755 57.300 58.100 -0.076 0.000 1.031 52 Y CB 2.290 40.676 38.460 -0.123 0.000 1.246 52 Y HN 0.822 nan 8.280 nan 0.000 0.449 53 T N 8.413 122.575 114.554 -0.654 0.000 2.947 53 T HA 0.348 4.698 4.350 0.000 0.000 0.337 53 T C -2.727 171.477 174.700 -0.826 0.000 1.139 53 T CA -1.279 60.435 62.100 -0.643 0.000 0.992 53 T CB 0.513 69.216 68.868 -0.276 0.000 1.043 53 T HN 0.438 nan 8.240 nan 0.000 0.498 54 P HA 0.033 nan 4.420 nan 0.000 0.264 54 P C 0.605 177.780 177.300 -0.209 0.000 1.179 54 P CA -0.037 62.788 63.100 -0.458 0.000 0.763 54 P CB 0.694 32.295 31.700 -0.166 0.000 0.806 55 D N 1.524 121.842 120.400 -0.136 0.000 2.084 55 D HA -0.076 4.564 4.640 0.000 0.000 0.194 55 D C 0.479 176.399 176.300 -0.632 0.000 0.990 55 D CA 1.702 55.461 54.000 -0.402 0.000 0.826 55 D CB -0.193 40.374 40.800 -0.388 0.000 0.971 55 D HN 0.335 nan 8.370 nan 0.000 0.453 56 F N -0.381 119.620 119.950 0.086 0.000 2.546 56 F HA 0.440 4.967 4.527 0.000 0.000 0.320 56 F C -0.196 175.640 175.800 0.061 0.000 1.076 56 F CA -1.261 56.781 58.000 0.069 0.000 0.928 56 F CB 1.691 40.721 39.000 0.050 0.000 1.189 56 F HN -0.292 nan 8.300 nan 0.000 0.465 57 L N 3.781 125.079 121.223 0.125 0.000 2.343 57 L HA 0.603 4.943 4.340 0.000 0.000 0.278 57 L C -1.386 175.428 176.870 -0.092 0.000 0.996 57 L CA -0.663 54.055 54.840 -0.203 0.000 0.831 57 L CB 0.827 42.680 42.059 -0.343 0.000 1.232 57 L HN 0.443 nan 8.230 nan 0.000 0.413 58 L N 7.840 128.993 121.223 -0.117 0.000 2.395 58 L HA 0.473 4.813 4.340 0.000 0.000 0.269 58 L C -1.301 175.526 176.870 -0.072 0.000 1.133 58 L CA -1.634 53.178 54.840 -0.048 0.000 0.812 58 L CB 0.589 42.638 42.059 -0.017 0.000 1.125 58 L HN 0.486 nan 8.230 nan 0.000 0.452 59 P HA -0.144 nan 4.420 nan 0.000 0.217 59 P C 0.651 177.938 177.300 -0.023 0.000 1.148 59 P CA 1.169 64.257 63.100 -0.019 0.000 0.828 59 P CB 0.077 31.774 31.700 -0.004 0.000 0.783 60 N N -1.412 117.271 118.700 -0.029 0.000 2.461 60 N HA 0.066 4.806 4.740 0.000 0.000 0.188 60 N C 1.206 176.683 175.510 -0.054 0.000 1.134 60 N CA 0.926 53.960 53.050 -0.026 0.000 0.878 60 N CB -0.873 37.608 38.487 -0.011 0.000 0.972 60 N HN 0.205 nan 8.380 nan 0.000 0.456 61 G N -0.323 108.412 108.800 -0.108 0.000 2.179 61 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 61 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 61 G C -0.277 174.486 174.900 -0.229 0.000 0.990 61 G CA -0.059 44.934 45.100 -0.178 0.000 0.646 61 G HN 0.343 nan 8.290 nan 0.000 0.517 62 I N 1.305 121.769 120.570 -0.177 0.000 2.371 62 I HA 0.457 4.627 4.170 0.000 0.000 0.290 62 I C 0.260 176.293 176.117 -0.140 0.000 1.028 62 I CA -0.669 60.557 61.300 -0.124 0.000 1.345 62 I CB 0.550 38.489 38.000 -0.103 0.000 1.407 62 I HN -0.019 nan 8.210 nan 0.000 0.501 63 F N 5.529 125.466 119.950 -0.022 0.000 2.385 63 F HA 0.469 4.996 4.527 0.000 0.000 0.336 63 F C 0.145 175.984 175.800 0.065 0.000 1.100 63 F CA -0.447 57.571 58.000 0.029 0.000 1.116 63 F CB 1.464 40.470 39.000 0.009 0.000 1.166 63 F HN 0.023 nan 8.300 nan 0.000 0.511 64 V N 2.243 122.367 119.914 0.349 0.000 2.577 64 V HA 0.379 4.499 4.120 0.000 0.000 0.303 64 V C -0.791 175.512 176.094 0.348 0.000 1.042 64 V CA -0.798 61.690 62.300 0.314 0.000 0.872 64 V CB 1.784 33.797 31.823 0.317 0.000 0.998 64 V HN 0.633 nan 8.190 nan 0.000 0.423 65 E N 2.973 123.316 120.200 0.238 0.000 2.179 65 E HA 0.648 4.998 4.350 0.000 0.000 0.275 65 E C -0.207 176.440 176.600 0.078 0.000 0.945 65 E CA -0.344 56.170 56.400 0.190 0.000 0.792 65 E CB 1.768 31.600 29.700 0.220 0.000 1.125 65 E HN 0.831 nan 8.360 nan 0.000 0.397 66 T N 2.134 116.755 114.554 0.112 0.000 2.875 66 T HA 0.670 5.020 4.350 0.000 0.000 0.284 66 T C -0.310 174.359 174.700 -0.052 0.000 0.995 66 T CA -0.978 61.149 62.100 0.045 0.000 1.060 66 T CB 1.074 70.039 68.868 0.162 0.000 0.967 66 T HN 0.220 nan 8.240 nan 0.000 0.476 67 K N 1.380 121.703 120.400 -0.128 0.000 2.535 67 K HA 0.512 4.832 4.320 0.000 0.000 0.251 67 K C 0.457 177.126 176.600 0.115 0.000 0.942 67 K CA -0.679 55.555 56.287 -0.088 0.000 0.798 67 K CB 2.432 34.696 32.500 -0.393 0.000 1.267 67 K HN 0.863 nan 8.250 nan 0.000 0.434 68 G N 1.681 110.583 108.800 0.169 0.000 2.766 68 G HA2 0.131 4.091 3.960 0.000 0.000 0.206 68 G HA3 0.131 4.091 3.960 0.000 0.000 0.206 68 G C -0.353 174.751 174.900 0.340 0.000 2.072 68 G CA -0.139 45.100 45.100 0.232 0.000 0.798 68 G HN 0.383 nan 8.290 nan 0.000 0.703 69 L N 0.141 121.531 121.223 0.278 0.000 2.490 69 L HA 0.424 4.764 4.340 0.000 0.000 0.274 69 L C -1.147 175.926 176.870 0.339 0.000 1.201 69 L CA -0.481 54.557 54.840 0.330 0.000 0.869 69 L CB 0.779 42.966 42.059 0.212 0.000 1.123 69 L HN 0.364 nan 8.230 nan 0.000 0.484 70 W N 6.787 128.111 121.300 0.041 0.000 2.466 70 W HA 0.396 5.056 4.660 0.000 0.000 0.303 70 W C -0.413 175.999 176.519 -0.178 0.000 0.999 70 W CA -0.807 56.395 57.345 -0.239 0.000 1.437 70 W CB 0.494 29.513 29.460 -0.735 0.000 1.274 70 W HN 0.538 nan 8.180 nan 0.000 0.417 71 E N 1.350 121.515 120.200 -0.057 0.000 2.391 71 E HA -0.016 4.334 4.350 0.000 0.000 0.255 71 E C 1.132 177.516 176.600 -0.361 0.000 1.187 71 E CA 0.115 56.426 56.400 -0.147 0.000 0.941 71 E CB 1.366 31.035 29.700 -0.052 0.000 1.010 71 E HN 0.351 nan 8.360 nan 0.000 0.458 72 S N 0.781 116.324 115.700 -0.262 0.000 2.359 72 S HA -0.180 4.290 4.470 0.000 0.000 0.224 72 S C 1.181 175.606 174.600 -0.290 0.000 1.035 72 S CA 1.549 59.567 58.200 -0.303 0.000 1.018 72 S CB -0.043 63.049 63.200 -0.180 0.000 0.876 72 S HN 0.369 nan 8.310 nan 0.000 0.448 73 D N 0.757 121.036 120.400 -0.200 0.000 2.144 73 D HA -0.100 4.540 4.640 0.000 0.000 0.199 73 D C 1.701 177.893 176.300 -0.180 0.000 0.984 73 D CA 0.916 54.816 54.000 -0.167 0.000 0.834 73 D CB -0.472 40.255 40.800 -0.121 0.000 0.955 73 D HN 0.451 nan 8.370 nan 0.000 0.465 74 D N 0.792 121.079 120.400 -0.187 0.000 2.097 74 D HA -0.090 4.550 4.640 0.000 0.000 0.197 74 D C 2.073 178.307 176.300 -0.110 0.000 0.984 74 D CA 0.600 54.551 54.000 -0.081 0.000 0.826 74 D CB 0.214 41.061 40.800 0.079 0.000 0.973 74 D HN 0.126 nan 8.370 nan 0.000 0.460 75 R N 0.393 120.525 120.500 -0.615 0.000 2.083 75 R HA -0.099 4.241 4.340 0.000 0.000 0.237 75 R C 2.476 178.663 176.300 -0.187 0.000 1.137 75 R CA 1.149 56.812 56.100 -0.729 0.000 0.951 75 R CB -0.063 29.382 30.300 -1.426 0.000 0.851 75 R HN 0.161 nan 8.270 nan 0.000 0.434 76 K N 0.732 121.011 120.400 -0.201 0.000 2.097 76 K HA -0.180 4.140 4.320 0.000 0.000 0.206 76 K C 2.107 178.659 176.600 -0.080 0.000 1.049 76 K CA 1.278 57.502 56.287 -0.105 0.000 0.933 76 K CB -0.070 32.358 32.500 -0.120 0.000 0.717 76 K HN 0.104 nan 8.250 nan 0.000 0.442 77 K N 0.691 121.026 120.400 -0.109 0.000 2.002 77 K HA -0.213 4.107 4.320 0.000 0.000 0.209 77 K C 1.815 178.320 176.600 -0.160 0.000 1.048 77 K CA 1.786 57.975 56.287 -0.165 0.000 0.930 77 K CB -0.158 32.188 32.500 -0.257 0.000 0.714 77 K HN 0.197 nan 8.250 nan 0.000 0.438 78 H N 0.750 119.778 119.070 -0.070 0.000 2.387 78 H HA -0.093 4.463 4.556 0.000 0.000 0.299 78 H C 1.962 177.305 175.328 0.024 0.000 1.099 78 H CA 1.951 58.001 56.048 0.004 0.000 1.315 78 H CB -0.053 29.822 29.762 0.188 0.000 1.380 78 H HN 0.145 nan 8.280 nan 0.000 0.513 79 L N -0.329 120.957 121.223 0.106 0.000 2.056 79 L HA -0.161 4.179 4.340 0.000 0.000 0.207 79 L C 2.151 179.024 176.870 0.004 0.000 1.078 79 L CA 1.039 55.897 54.840 0.030 0.000 0.749 79 L CB -0.563 41.468 42.059 -0.046 0.000 0.901 79 L HN 0.286 nan 8.230 nan 0.000 0.433 80 L N -0.272 120.937 121.223 -0.023 0.000 2.046 80 L HA -0.235 4.105 4.340 0.000 0.000 0.208 80 L C 2.521 179.379 176.870 -0.021 0.000 1.077 80 L CA 1.326 56.147 54.840 -0.032 0.000 0.747 80 L CB -0.403 41.627 42.059 -0.047 0.000 0.896 80 L HN 0.188 nan 8.230 nan 0.000 0.432 81 I N -0.412 120.150 120.570 -0.014 0.000 2.286 81 I HA -0.281 3.889 4.170 0.000 0.000 0.248 81 I C 2.825 178.980 176.117 0.064 0.000 1.115 81 I CA 0.922 62.251 61.300 0.048 0.000 1.392 81 I CB -0.162 37.829 38.000 -0.016 0.000 1.065 81 I HN 0.239 nan 8.210 nan 0.000 0.418 82 R N 1.189 121.716 120.500 0.046 0.000 2.081 82 R HA -0.200 4.140 4.340 0.000 0.000 0.235 82 R C 2.206 178.519 176.300 0.023 0.000 1.131 82 R CA 1.609 57.741 56.100 0.053 0.000 0.960 82 R CB -0.486 29.854 30.300 0.067 0.000 0.856 82 R HN 0.232 nan 8.270 nan 0.000 0.436 83 E N 0.543 120.743 120.200 -0.000 0.000 2.072 83 E HA -0.190 4.160 4.350 0.000 0.000 0.191 83 E C 1.751 178.308 176.600 -0.071 0.000 0.985 83 E CA 1.562 57.947 56.400 -0.024 0.000 0.801 83 E CB 0.043 29.728 29.700 -0.025 0.000 0.750 83 E HN 0.575 nan 8.360 nan 0.000 0.452 84 Q N -1.081 118.645 119.800 -0.123 0.000 2.269 84 Q HA -0.035 4.305 4.340 0.000 0.000 0.201 84 Q C 0.271 175.965 176.000 -0.511 0.000 0.946 84 Q CA 0.683 56.297 55.803 -0.314 0.000 0.877 84 Q CB 0.323 28.832 28.738 -0.381 0.000 0.963 84 Q HN 0.289 nan 8.270 nan 0.000 0.472 85 H N -0.452 118.608 119.070 -0.018 0.000 2.439 85 H HA 0.147 4.703 4.556 0.000 0.000 0.230 85 H C -1.922 173.397 175.328 -0.016 0.000 1.420 85 H CA -1.617 54.417 56.048 -0.022 0.000 1.305 85 H CB 0.881 30.620 29.762 -0.039 0.000 1.667 85 H HN 0.150 nan 8.280 nan 0.000 0.515 86 P HA -0.180 nan 4.420 nan 0.000 0.220 86 P C 0.816 178.142 177.300 0.044 0.000 1.144 86 P CA 1.167 64.293 63.100 0.044 0.000 0.800 86 P CB 0.474 32.186 31.700 0.020 0.000 0.772 87 E N -0.364 119.867 120.200 0.052 0.000 2.216 87 E HA 0.014 4.364 4.350 0.000 0.000 0.192 87 E C 0.957 177.574 176.600 0.029 0.000 0.988 87 E CA -0.055 56.365 56.400 0.033 0.000 0.834 87 E CB -0.254 29.463 29.700 0.029 0.000 0.772 87 E HN 0.309 nan 8.360 nan 0.000 0.479 88 L N 2.270 123.515 121.223 0.037 0.000 2.453 88 L HA 0.039 4.379 4.340 0.000 0.000 0.272 88 L C 0.128 177.031 176.870 0.054 0.000 1.182 88 L CA -0.109 54.748 54.840 0.028 0.000 0.858 88 L CB 0.376 42.409 42.059 -0.044 0.000 1.120 88 L HN -0.018 nan 8.230 nan 0.000 0.474 89 D N 5.010 125.471 120.400 0.102 0.000 2.460 89 D HA 0.386 5.026 4.640 0.000 0.000 0.232 89 D C -0.717 175.665 176.300 0.136 0.000 1.079 89 D CA -0.221 53.820 54.000 0.068 0.000 0.864 89 D CB 0.625 41.432 40.800 0.012 0.000 1.048 89 D HN 0.219 nan 8.370 nan 0.000 0.523 90 I N 4.139 124.769 120.570 0.099 0.000 2.382 90 I HA 0.373 4.543 4.170 0.000 0.000 0.285 90 I C 0.517 176.679 176.117 0.076 0.000 1.007 90 I CA -0.667 60.723 61.300 0.149 0.000 1.142 90 I CB 1.296 39.407 38.000 0.185 0.000 1.289 90 I HN 0.026 nan 8.210 nan 0.000 0.453 91 R N 6.102 126.602 120.500 0.000 0.000 2.758 91 R HA 0.773 5.113 4.340 0.000 0.000 0.265 91 R C -0.921 175.378 176.300 -0.002 0.000 1.016 91 R CA -0.944 55.090 56.100 -0.109 0.000 1.040 91 R CB 2.302 32.264 30.300 -0.564 0.000 1.152 91 R HN 0.471 nan 8.270 nan 0.000 0.503 92 I N 1.047 121.614 120.570 -0.005 0.000 2.465 92 I HA 0.324 4.494 4.170 0.000 0.000 0.291 92 I C -0.717 175.350 176.117 -0.085 0.000 1.014 92 I CA -1.094 60.066 61.300 -0.234 0.000 1.093 92 I CB 2.254 39.765 38.000 -0.815 0.000 1.267 92 I HN 0.157 nan 8.210 nan 0.000 0.431 93 V N 6.521 126.347 119.914 -0.146 0.000 2.357 93 V HA 0.405 4.525 4.120 0.000 0.000 0.284 93 V C -0.417 175.585 176.094 -0.154 0.000 1.018 93 V CA -0.370 61.910 62.300 -0.033 0.000 0.841 93 V CB 1.152 32.986 31.823 0.017 0.000 0.991 93 V HN 0.385 nan 8.190 nan 0.000 0.437 94 F N 2.319 122.316 119.950 0.078 0.000 2.399 94 F HA 0.320 4.847 4.527 0.000 0.000 0.328 94 F C 1.729 177.576 175.800 0.079 0.000 1.084 94 F CA -0.138 57.902 58.000 0.067 0.000 1.053 94 F CB 1.977 41.048 39.000 0.119 0.000 1.209 94 F HN 0.564 nan 8.300 nan 0.000 0.502 95 S N -0.487 115.393 115.700 0.299 0.000 2.387 95 S HA -0.039 4.431 4.470 0.000 0.000 0.226 95 S C 0.643 175.351 174.600 0.180 0.000 1.026 95 S CA 0.637 58.949 58.200 0.186 0.000 0.972 95 S CB -0.058 63.235 63.200 0.154 0.000 0.814 95 S HN 0.463 nan 8.310 nan 0.000 0.477 96 S N 0.765 116.599 115.700 0.224 0.000 2.536 96 S HA 0.389 4.859 4.470 0.000 0.000 0.246 96 S C 0.465 175.052 174.600 -0.021 0.000 1.077 96 S CA -0.176 58.084 58.200 0.100 0.000 1.091 96 S CB 1.051 64.261 63.200 0.018 0.000 1.148 96 S HN 0.422 nan 8.310 nan 0.000 0.447 97 S N 4.058 119.723 115.700 -0.058 0.000 2.555 97 S HA 0.053 4.523 4.470 0.000 0.000 0.230 97 S C 1.500 175.925 174.600 -0.293 0.000 0.978 97 S CA 0.065 58.050 58.200 -0.357 0.000 0.934 97 S CB -0.128 62.997 63.200 -0.125 0.000 0.766 97 S HN 0.605 nan 8.310 nan 0.000 0.533 98 R N 1.547 121.929 120.500 -0.197 0.000 2.275 98 R HA 0.192 4.532 4.340 0.000 0.000 0.199 98 R C 0.295 176.410 176.300 -0.309 0.000 0.989 98 R CA 0.204 56.190 56.100 -0.189 0.000 1.016 98 R CB -1.391 28.843 30.300 -0.109 0.000 0.918 98 R HN 0.411 nan 8.270 nan 0.000 0.473 99 T N 2.652 116.919 114.554 -0.479 0.000 2.923 99 T HA -0.027 4.323 4.350 0.000 0.000 0.304 99 T C 0.583 174.842 174.700 -0.735 0.000 1.044 99 T CA 0.409 62.105 62.100 -0.674 0.000 1.141 99 T CB 0.654 68.895 68.868 -1.044 0.000 1.023 99 T HN -0.162 nan 8.240 nan 0.000 0.533 100 K N 3.202 123.326 120.400 -0.459 0.000 2.270 100 K HA 0.218 4.538 4.320 0.000 0.000 0.276 100 K C 1.619 178.029 176.600 -0.316 0.000 1.023 100 K CA -0.379 55.701 56.287 -0.345 0.000 0.955 100 K CB 0.659 33.006 32.500 -0.255 0.000 0.975 100 K HN 0.507 nan 8.250 nan 0.000 0.471 101 L N 1.733 122.812 121.223 -0.241 0.000 2.021 101 L HA -0.231 4.109 4.340 0.000 0.000 0.215 101 L C 0.628 177.500 176.870 0.002 0.000 1.074 101 L CA 1.629 56.417 54.840 -0.086 0.000 0.760 101 L CB -0.553 41.369 42.059 -0.230 0.000 0.889 101 L HN 0.660 nan 8.230 nan 0.000 0.433 102 Y N -3.801 116.482 120.300 -0.028 0.000 2.670 102 Y HA 0.503 5.053 4.550 0.000 0.000 0.334 102 Y C -0.292 175.588 175.900 -0.034 0.000 1.185 102 Y CA -2.645 55.440 58.100 -0.026 0.000 1.053 102 Y CB 0.561 39.001 38.460 -0.033 0.000 1.298 102 Y HN -0.256 nan 8.280 nan 0.000 0.459 103 K N 0.904 121.428 120.400 0.207 0.000 2.447 103 K HA 0.406 4.726 4.320 0.000 0.000 0.281 103 K C 1.039 177.730 176.600 0.152 0.000 1.031 103 K CA 1.696 58.047 56.287 0.106 0.000 1.019 103 K CB -0.224 32.325 32.500 0.081 0.000 0.918 103 K HN 1.256 nan 8.250 nan 0.000 0.476 104 G N 1.951 110.772 108.800 0.036 0.000 2.258 104 G HA2 -0.296 3.664 3.960 0.000 0.000 0.233 104 G HA3 -0.296 3.664 3.960 0.000 0.000 0.233 104 G C 0.157 175.032 174.900 -0.042 0.000 1.006 104 G CA 0.178 45.303 45.100 0.042 0.000 0.620 104 G HN 0.787 nan 8.290 nan 0.000 0.511 105 S N 2.199 117.746 115.700 -0.255 0.000 2.549 105 S HA 0.472 4.942 4.470 0.000 0.000 0.283 105 S C -0.010 174.435 174.600 -0.258 0.000 1.320 105 S CA -0.066 57.849 58.200 -0.475 0.000 1.058 105 S CB 1.410 63.898 63.200 -1.187 0.000 0.882 105 S HN 0.284 nan 8.310 nan 0.000 0.498 106 P HA 0.077 nan 4.420 nan 0.000 0.235 106 P C 0.106 177.341 177.300 -0.109 0.000 1.177 106 P CA 0.326 63.363 63.100 -0.106 0.000 0.785 106 P CB -0.134 31.531 31.700 -0.058 0.000 0.885 107 T N 1.308 115.781 114.554 -0.136 0.000 2.856 107 T HA 0.326 4.676 4.350 0.000 0.000 0.292 107 T C 0.590 175.223 174.700 -0.112 0.000 0.980 107 T CA -0.166 61.883 62.100 -0.085 0.000 1.091 107 T CB 0.783 69.634 68.868 -0.029 0.000 0.936 107 T HN 0.127 nan 8.240 nan 0.000 0.503 108 S N 2.455 118.115 115.700 -0.068 0.000 2.681 108 S HA 0.407 4.877 4.470 0.000 0.000 0.299 108 S C 0.961 175.571 174.600 0.017 0.000 1.113 108 S CA -0.978 57.152 58.200 -0.116 0.000 1.013 108 S CB 0.662 63.774 63.200 -0.147 0.000 1.076 108 S HN 0.728 nan 8.310 nan 0.000 0.534 109 Y N 0.907 121.085 120.300 -0.204 0.000 2.139 109 Y HA -0.197 4.353 4.550 0.000 0.000 0.282 109 Y C 2.743 178.445 175.900 -0.330 0.000 1.179 109 Y CA 0.771 58.739 58.100 -0.221 0.000 1.161 109 Y CB -0.762 37.272 38.460 -0.710 0.000 0.970 109 Y HN 0.920 nan 8.280 nan 0.000 0.511 110 G N 0.022 108.594 108.800 -0.380 0.000 2.421 110 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 110 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 110 G C 1.240 176.004 174.900 -0.227 0.000 1.171 110 G CA 1.162 45.865 45.100 -0.661 0.000 0.775 110 G HN 0.415 nan 8.290 nan 0.000 0.543 111 E N -0.486 119.699 120.200 -0.024 0.000 2.110 111 E HA -0.083 4.267 4.350 0.000 0.000 0.193 111 E C 2.004 178.683 176.600 0.133 0.000 0.988 111 E CA 0.686 57.123 56.400 0.062 0.000 0.804 111 E CB -0.231 29.499 29.700 0.051 0.000 0.745 111 E HN 0.485 nan 8.360 nan 0.000 0.458 112 F N 0.748 120.731 119.950 0.055 0.000 2.134 112 F HA -0.236 4.291 4.527 0.000 0.000 0.299 112 F C 2.084 178.041 175.800 0.262 0.000 1.097 112 F CA 1.157 59.263 58.000 0.177 0.000 1.264 112 F CB -0.265 38.834 39.000 0.165 0.000 1.001 112 F HN 0.034 nan 8.300 nan 0.000 0.479 113 C N 0.683 120.194 119.300 0.353 0.000 2.432 113 C HA -0.184 4.276 4.460 0.000 0.000 0.277 113 C C 2.652 177.769 174.990 0.211 0.000 1.249 113 C CA 1.536 60.725 59.018 0.285 0.000 1.725 113 C CB -1.208 26.621 27.740 0.149 0.000 2.028 113 C HN 0.533 nan 8.230 nan 0.000 0.477 114 E N 0.578 120.898 120.200 0.201 0.000 2.085 114 E HA -0.257 4.093 4.350 0.000 0.000 0.194 114 E C 2.186 178.805 176.600 0.031 0.000 0.994 114 E CA 1.326 57.834 56.400 0.181 0.000 0.801 114 E CB -0.187 29.623 29.700 0.184 0.000 0.743 114 E HN 0.618 nan 8.360 nan 0.000 0.453 115 K N 0.124 120.481 120.400 -0.071 0.000 2.211 115 K HA -0.131 4.189 4.320 0.000 0.000 0.203 115 K C 0.823 177.140 176.600 -0.471 0.000 1.050 115 K CA 1.258 57.383 56.287 -0.271 0.000 0.945 115 K CB 0.053 32.340 32.500 -0.356 0.000 0.732 115 K HN 0.222 nan 8.250 nan 0.000 0.451 116 H N -1.401 117.555 119.070 -0.190 0.000 2.542 116 H HA 0.246 4.802 4.556 0.000 0.000 0.283 116 H C 0.475 175.774 175.328 -0.047 0.000 1.059 116 H CA 0.418 56.357 56.048 -0.180 0.000 1.162 116 H CB 1.245 30.791 29.762 -0.361 0.000 1.539 116 H HN 0.460 nan 8.280 nan 0.000 0.543 117 G N 1.167 110.004 108.800 0.062 0.000 2.179 117 G HA2 -0.300 3.661 3.960 0.000 0.000 0.257 117 G HA3 -0.300 3.661 3.960 0.000 0.000 0.257 117 G C 0.055 175.033 174.900 0.130 0.000 1.010 117 G CA 0.134 45.286 45.100 0.086 0.000 0.736 117 G HN 0.384 nan 8.290 nan 0.000 0.513 118 I N 0.589 121.276 120.570 0.195 0.000 2.342 118 I HA 0.250 4.420 4.170 0.000 0.000 0.291 118 I C 0.759 177.061 176.117 0.309 0.000 1.010 118 I CA -0.472 60.962 61.300 0.223 0.000 1.308 118 I CB 1.039 39.201 38.000 0.270 0.000 1.400 118 I HN -0.030 nan 8.210 nan 0.000 0.488 119 K N 7.219 127.730 120.400 0.184 0.000 2.276 119 K HA 0.484 4.804 4.320 0.000 0.000 0.283 119 K C -0.743 176.070 176.600 0.356 0.000 1.044 119 K CA -0.128 56.265 56.287 0.178 0.000 0.944 119 K CB 0.865 33.286 32.500 -0.132 0.000 1.012 119 K HN 0.463 nan 8.250 nan 0.000 0.472 120 F N -0.403 119.772 119.950 0.376 0.000 2.692 120 F HA 0.834 5.361 4.527 0.000 0.000 0.320 120 F C -1.257 174.830 175.800 0.478 0.000 1.123 120 F CA -1.147 57.133 58.000 0.468 0.000 0.961 120 F CB 1.262 40.529 39.000 0.444 0.000 1.383 120 F HN 0.490 nan 8.300 nan 0.000 0.483 121 A N 0.707 123.755 122.820 0.379 0.000 2.588 121 A HA 0.681 5.001 4.320 0.000 0.000 0.290 121 A C -2.290 175.438 177.584 0.240 0.000 1.136 121 A CA -0.802 51.245 52.037 0.018 0.000 0.681 121 A CB 1.535 20.268 19.000 -0.445 0.000 1.282 121 A HN 0.808 nan 8.150 nan 0.000 0.421 122 D N 0.651 121.110 120.400 0.099 0.000 2.362 122 D HA 0.596 5.236 4.640 0.000 0.000 0.247 122 D C 0.086 176.408 176.300 0.037 0.000 1.050 122 D CA -0.165 53.922 54.000 0.145 0.000 0.839 122 D CB 1.406 42.291 40.800 0.141 0.000 1.283 122 D HN 0.491 nan 8.370 nan 0.000 0.477 123 K N 0.127 120.562 120.400 0.058 0.000 8.623 123 K HA -0.204 4.116 4.320 0.000 0.000 0.494 123 K C -0.225 176.355 176.600 -0.034 0.000 0.366 123 K CA 1.246 57.542 56.287 0.015 0.000 1.954 123 K CB -1.151 31.350 32.500 0.001 0.000 0.699 123 K HN 0.344 nan 8.250 nan 0.000 0.968 124 L N 0.728 121.899 121.223 -0.085 0.000 2.371 124 L HA 0.523 4.863 4.340 0.000 0.000 0.262 124 L C 0.194 176.928 176.870 -0.226 0.000 1.006 124 L CA -0.812 53.947 54.840 -0.135 0.000 0.818 124 L CB 1.352 43.336 42.059 -0.125 0.000 1.354 124 L HN 0.180 nan 8.230 nan 0.000 0.415 125 I N 3.864 124.290 120.570 -0.239 0.000 2.587 125 I HA 0.067 4.237 4.170 0.000 0.000 0.284 125 I C -1.738 174.122 176.117 -0.428 0.000 1.134 125 I CA -1.231 59.871 61.300 -0.331 0.000 1.410 125 I CB 0.502 38.409 38.000 -0.155 0.000 1.392 125 I HN 0.359 nan 8.210 nan 0.000 0.545 126 P HA 0.032 nan 4.420 nan 0.000 0.268 126 P C 0.324 177.409 177.300 -0.358 0.000 1.205 126 P CA -0.127 62.610 63.100 -0.606 0.000 0.771 126 P CB 0.920 32.066 31.700 -0.923 0.000 0.858 127 A N 2.999 125.694 122.820 -0.209 0.000 2.019 127 A HA -0.205 4.115 4.320 0.000 0.000 0.219 127 A C 1.675 179.234 177.584 -0.041 0.000 1.164 127 A CA 1.553 53.529 52.037 -0.102 0.000 0.644 127 A CB -0.900 18.052 19.000 -0.079 0.000 0.805 127 A HN 0.581 nan 8.150 nan 0.000 0.449 128 E N -0.898 119.272 120.200 -0.050 0.000 2.204 128 E HA -0.171 4.179 4.350 0.000 0.000 0.194 128 E C 1.515 178.232 176.600 0.195 0.000 0.989 128 E CA 1.059 57.489 56.400 0.050 0.000 0.824 128 E CB -0.249 29.480 29.700 0.049 0.000 0.756 128 E HN 0.830 nan 8.360 nan 0.000 0.477 129 W N 0.685 121.963 121.300 -0.037 0.000 2.408 129 W HA 0.076 4.737 4.660 0.000 0.000 0.311 129 W C 2.008 178.508 176.519 -0.032 0.000 1.190 129 W CA 0.212 57.537 57.345 -0.032 0.000 1.321 129 W CB -1.103 28.336 29.460 -0.035 0.000 1.143 129 W HN 0.039 nan 8.180 nan 0.000 0.501 130 I N 1.120 121.812 120.570 0.203 0.000 2.315 130 I HA -0.322 3.848 4.170 0.000 0.000 0.251 130 I C 2.488 178.642 176.117 0.062 0.000 1.125 130 I CA 2.170 63.527 61.300 0.096 0.000 1.392 130 I CB -1.074 36.950 38.000 0.039 0.000 1.065 130 I HN 0.031 nan 8.210 nan 0.000 0.424 131 K N 0.963 121.400 120.400 0.062 0.000 2.459 131 K HA 0.064 4.384 4.320 0.000 0.000 0.193 131 K C 0.716 177.341 176.600 0.042 0.000 1.030 131 K CA 0.360 56.671 56.287 0.040 0.000 1.026 131 K CB -0.759 31.758 32.500 0.029 0.000 0.809 131 K HN 0.420 nan 8.250 nan 0.000 0.504 132 E N 1.542 121.777 120.200 0.058 0.000 2.413 132 E HA 0.079 4.429 4.350 0.000 0.000 0.263 132 E C -2.315 174.297 176.600 0.019 0.000 1.015 132 E CA -1.954 54.469 56.400 0.038 0.000 0.916 132 E CB 0.376 30.096 29.700 0.033 0.000 0.947 132 E HN 0.236 nan 8.360 nan 0.000 0.440 133 P HA -0.066 nan 4.420 nan 0.000 0.265 133 P C -0.565 176.736 177.300 0.002 0.000 1.193 133 P CA 0.175 63.280 63.100 0.008 0.000 0.765 133 P CB 0.408 32.112 31.700 0.007 0.000 0.823 134 K N 3.437 123.839 120.400 0.003 0.000 2.484 134 K HA 0.007 4.327 4.320 0.000 0.000 0.280 134 K C 0.360 176.960 176.600 0.001 0.000 1.013 134 K CA 0.299 56.586 56.287 0.000 0.000 1.029 134 K CB 0.156 32.659 32.500 0.006 0.000 0.902 134 K HN 0.466 nan 8.250 nan 0.000 0.481 135 K N 0.752 121.148 120.400 -0.005 0.000 2.395 135 K HA 0.443 4.763 4.320 0.000 0.000 0.245 135 K C -0.804 175.798 176.600 0.003 0.000 1.017 135 K CA -1.008 55.278 56.287 -0.003 0.000 0.852 135 K CB 1.154 33.647 32.500 -0.012 0.000 1.311 135 K HN 0.421 nan 8.250 nan 0.000 0.452 136 E N 0.880 121.085 120.200 0.010 0.000 2.289 136 E HA 0.346 4.696 4.350 0.000 0.000 0.278 136 E C -0.619 175.970 176.600 -0.018 0.000 1.032 136 E CA -0.883 55.531 56.400 0.024 0.000 0.854 136 E CB 0.986 30.709 29.700 0.038 0.000 1.046 136 E HN 0.405 nan 8.360 nan 0.000 0.409 137 V N 5.329 125.208 119.914 -0.057 0.000 2.432 137 V HA 0.352 4.472 4.120 0.000 0.000 0.275 137 V C -1.730 174.174 176.094 -0.316 0.000 1.043 137 V CA -1.333 60.803 62.300 -0.274 0.000 0.925 137 V CB 1.776 33.211 31.823 -0.647 0.000 0.985 137 V HN 0.814 nan 8.190 nan 0.000 0.466 138 P HA 0.110 nan 4.420 nan 0.000 0.231 138 P C 0.704 177.924 177.300 -0.133 0.000 1.756 138 P CA 0.009 63.042 63.100 -0.111 0.000 0.990 138 P CB -0.265 31.407 31.700 -0.046 0.000 1.973 139 F N 1.668 121.648 119.950 0.050 0.000 2.373 139 F HA -0.183 4.344 4.527 0.000 0.000 0.300 139 F C 2.032 177.845 175.800 0.021 0.000 1.080 139 F CA 1.131 59.154 58.000 0.038 0.000 1.417 139 F CB -0.481 38.539 39.000 0.035 0.000 1.070 139 F HN 0.208 nan 8.300 nan 0.000 0.546 140 D N 0.327 120.830 120.400 0.172 0.000 2.378 140 D HA -0.128 4.512 4.640 0.000 0.000 0.227 140 D C 1.356 177.704 176.300 0.081 0.000 1.012 140 D CA 0.641 54.709 54.000 0.114 0.000 0.905 140 D CB -0.340 40.514 40.800 0.091 0.000 0.895 140 D HN 0.363 nan 8.370 nan 0.000 0.532 141 R N -0.988 119.545 120.500 0.055 0.000 2.509 141 R HA 0.255 4.595 4.340 0.000 0.000 0.297 141 R C -0.234 176.032 176.300 -0.057 0.000 0.951 141 R CA -0.534 55.583 56.100 0.027 0.000 1.103 141 R CB 0.766 31.093 30.300 0.044 0.000 1.283 141 R HN -0.004 nan 8.270 nan 0.000 0.534 142 L N 0.807 122.019 121.223 -0.019 0.000 2.331 142 L HA 0.465 4.805 4.340 0.000 0.000 0.268 142 L C -0.381 176.522 176.870 0.055 0.000 1.015 142 L CA -0.652 54.177 54.840 -0.020 0.000 0.807 142 L CB 1.329 43.396 42.059 0.014 0.000 1.293 142 L HN -0.158 nan 8.230 nan 0.000 0.451 143 K N 0.303 120.726 120.400 0.038 0.000 2.427 143 K HA 0.484 4.804 4.320 0.000 0.000 0.252 143 K C -0.891 175.738 176.600 0.049 0.000 0.931 143 K CA -0.826 55.487 56.287 0.045 0.000 0.793 143 K CB 2.424 34.934 32.500 0.018 0.000 1.211 143 K HN 0.392 nan 8.250 nan 0.000 0.426 144 R N 1.786 122.317 120.500 0.052 0.000 2.543 144 R HA 0.186 4.526 4.340 0.000 0.000 0.277 144 R C 0.119 176.427 176.300 0.015 0.000 1.074 144 R CA 0.102 56.227 56.100 0.041 0.000 1.076 144 R CB 0.479 30.790 30.300 0.018 0.000 0.993 144 R HN 0.630 nan 8.270 nan 0.000 0.459 145 K N 0.000 120.404 120.400 0.007 0.000 2.780 145 K HA 0.000 4.320 4.320 0.000 0.000 0.191 145 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 145 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 145 K HN 0.000 nan 8.250 nan 0.000 0.543