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 3jtd_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADKAASGVLT KLPQKQIQEM KEAFSMIDVD RDGFVSKEDI KAISEQLGRA DATA SEQUENCE PDDKELTAML KEAPGPLNFT MFLSIFSDKL SGTDSEETIR NAFAMFDEQE DATA SEQUENCE TKKLNIEYIK DLLENMGDNF NKDEMRMTFK EAPVEGGKFD YVKFTAMIKG DATA SEQUENCE SGEEEA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.564 177.584 -0.033 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 D N 0.860 121.238 120.400 -0.037 0.000 2.478 2 D HA 0.517 5.462 4.640 0.508 0.000 0.274 2 D C 0.082 176.370 176.300 -0.020 0.000 1.234 2 D CA 0.490 54.476 54.000 -0.023 0.000 1.069 2 D CB 0.703 41.493 40.800 -0.017 0.000 1.113 2 D HN 0.632 nan 8.370 nan 0.000 0.571 3 K N -1.242 119.151 120.400 -0.011 0.000 2.206 3 K HA 0.640 5.265 4.320 0.508 0.000 0.264 3 K C -0.045 176.553 176.600 -0.004 0.000 0.967 3 K CA -0.445 55.837 56.287 -0.009 0.000 0.844 3 K CB 1.377 33.873 32.500 -0.006 0.000 1.099 3 K HN 0.683 nan 8.250 nan 0.000 0.441 4 A N 0.850 123.665 122.820 -0.007 0.000 2.585 4 A HA 0.600 5.224 4.320 0.508 0.000 0.281 4 A C 1.146 178.723 177.584 -0.011 0.000 0.945 4 A CA 0.847 52.880 52.037 -0.007 0.000 1.031 4 A CB -0.784 18.211 19.000 -0.009 0.000 1.221 4 A HN 2.442 nan 8.150 nan 0.000 0.496 5 A N -1.140 121.674 122.820 -0.009 0.000 3.100 5 A HA -0.245 4.380 4.320 0.508 0.000 0.268 5 A C 1.710 179.287 177.584 -0.013 0.000 1.227 5 A CA 2.175 54.206 52.037 -0.010 0.000 0.967 5 A CB -2.093 16.901 19.000 -0.009 0.000 1.066 5 A HN 0.916 nan 8.150 nan 0.000 0.787 6 S N -1.525 114.166 115.700 -0.016 0.000 2.694 6 S HA 0.420 5.195 4.470 0.508 0.000 0.225 6 S C 1.287 175.878 174.600 -0.016 0.000 1.012 6 S CA 0.531 58.721 58.200 -0.017 0.000 0.896 6 S CB -0.070 63.117 63.200 -0.022 0.000 0.838 6 S HN 1.647 nan 8.310 nan 0.000 0.604 7 G N 1.262 110.051 108.800 -0.018 0.000 2.365 7 G HA2 0.373 4.638 3.960 0.508 0.000 0.249 7 G HA3 0.373 4.638 3.960 0.508 0.000 0.249 7 G C 0.591 175.482 174.900 -0.015 0.000 1.288 7 G CA -0.252 44.837 45.100 -0.017 0.000 0.887 7 G HN 0.245 nan 8.290 nan 0.000 0.524 8 V N 2.416 122.322 119.914 -0.013 0.000 2.490 8 V HA 0.188 4.612 4.120 0.508 0.000 0.238 8 V C 0.475 176.563 176.094 -0.011 0.000 1.056 8 V CA 0.733 63.027 62.300 -0.011 0.000 1.075 8 V CB -0.071 31.747 31.823 -0.009 0.000 0.746 8 V HN 0.414 nan 8.190 nan 0.000 0.479 9 L N 0.672 121.888 121.223 -0.011 0.000 2.492 9 L HA 0.420 5.065 4.340 0.508 0.000 0.258 9 L C -0.088 176.774 176.870 -0.012 0.000 1.028 9 L CA 0.179 55.013 54.840 -0.011 0.000 0.900 9 L CB 1.039 43.093 42.059 -0.008 0.000 1.191 9 L HN 0.074 nan 8.230 nan 0.000 0.459 10 T N 3.029 117.573 114.554 -0.016 0.000 3.162 10 T HA 0.170 4.825 4.350 0.508 0.000 0.264 10 T C 1.118 175.809 174.700 -0.016 0.000 0.959 10 T CA 0.415 62.504 62.100 -0.019 0.000 1.118 10 T CB -0.074 68.777 68.868 -0.028 0.000 0.979 10 T HN 0.594 nan 8.240 nan 0.000 0.679 11 K N 3.276 123.670 120.400 -0.011 0.000 2.493 11 K HA 0.351 4.975 4.320 0.508 0.000 0.207 11 K C 0.498 177.094 176.600 -0.006 0.000 1.033 11 K CA -0.130 56.152 56.287 -0.008 0.000 1.161 11 K CB -0.180 32.317 32.500 -0.005 0.000 0.873 11 K HN 0.631 nan 8.250 nan 0.000 0.491 12 L N 2.167 123.384 121.223 -0.009 0.000 2.410 12 L HA 0.208 4.852 4.340 0.508 0.000 0.273 12 L C -2.004 174.862 176.870 -0.007 0.000 1.144 12 L CA -1.739 53.097 54.840 -0.008 0.000 0.863 12 L CB 1.076 43.129 42.059 -0.009 0.000 1.140 12 L HN 0.225 nan 8.230 nan 0.000 0.463 13 P HA -0.030 nan 4.420 nan 0.000 0.270 13 P C 0.455 177.757 177.300 0.004 0.000 1.216 13 P CA 0.182 63.283 63.100 0.001 0.000 0.788 13 P CB 0.544 32.245 31.700 0.002 0.000 0.883 14 Q N 0.762 120.565 119.800 0.006 0.000 2.187 14 Q HA -0.037 4.608 4.340 0.508 0.000 0.199 14 Q C 2.304 178.312 176.000 0.013 0.000 0.957 14 Q CA 2.200 58.010 55.803 0.011 0.000 0.857 14 Q CB -1.702 27.041 28.738 0.009 0.000 0.929 14 Q HN 0.533 nan 8.270 nan 0.000 0.453 15 K N 0.657 121.062 120.400 0.009 0.000 2.103 15 K HA -0.114 4.511 4.320 0.508 0.000 0.204 15 K C 1.979 178.586 176.600 0.011 0.000 1.052 15 K CA 1.574 57.866 56.287 0.008 0.000 0.945 15 K CB -0.608 31.895 32.500 0.006 0.000 0.722 15 K HN 0.753 nan 8.250 nan 0.000 0.443 16 Q N 0.055 119.860 119.800 0.008 0.000 2.170 16 Q HA -0.061 4.584 4.340 0.508 0.000 0.203 16 Q C 2.036 178.040 176.000 0.008 0.000 0.976 16 Q CA 1.816 57.620 55.803 0.002 0.000 0.858 16 Q CB -0.303 28.433 28.738 -0.004 0.000 0.907 16 Q HN 0.808 nan 8.270 nan 0.000 0.433 17 I N -2.037 118.549 120.570 0.027 0.000 3.228 17 I HA -0.019 4.456 4.170 0.508 0.000 0.279 17 I C 2.059 178.243 176.117 0.111 0.000 1.221 17 I CA 0.571 61.915 61.300 0.072 0.000 1.458 17 I CB -0.022 38.024 38.000 0.076 0.000 1.105 17 I HN 0.108 nan 8.210 nan 0.000 0.445 18 Q N 1.859 121.693 119.800 0.056 0.000 2.119 18 Q HA -0.199 4.445 4.340 0.508 0.000 0.201 18 Q C 1.997 178.011 176.000 0.023 0.000 0.972 18 Q CA 1.970 57.790 55.803 0.029 0.000 0.847 18 Q CB -0.176 28.568 28.738 0.009 0.000 0.903 18 Q HN 0.615 nan 8.270 nan 0.000 0.433 19 E N -0.488 119.730 120.200 0.030 0.000 2.038 19 E HA -0.216 4.439 4.350 0.508 0.000 0.195 19 E C 1.969 178.603 176.600 0.057 0.000 1.000 19 E CA 1.632 58.049 56.400 0.028 0.000 0.803 19 E CB -0.190 29.521 29.700 0.020 0.000 0.750 19 E HN 0.454 nan 8.360 nan 0.000 0.448 20 M N 0.928 120.583 119.600 0.093 0.000 2.195 20 M HA -0.235 4.550 4.480 0.508 0.000 0.260 20 M C 2.278 178.760 176.300 0.303 0.000 1.066 20 M CA 1.686 57.109 55.300 0.204 0.000 1.089 20 M CB -0.383 32.327 32.600 0.183 0.000 1.377 20 M HN 0.033 nan 8.290 nan 0.000 0.411 21 K N 0.322 120.784 120.400 0.102 0.000 2.228 21 K HA -0.084 4.540 4.320 0.508 0.000 0.202 21 K C 1.370 177.915 176.600 -0.093 0.000 1.051 21 K CA 1.297 57.428 56.287 -0.259 0.000 0.960 21 K CB -0.224 31.881 32.500 -0.659 0.000 0.743 21 K HN 0.358 nan 8.250 nan 0.000 0.458 22 E N 1.023 121.205 120.200 -0.029 0.000 2.106 22 E HA -0.108 4.547 4.350 0.508 0.000 0.192 22 E C 2.098 178.704 176.600 0.011 0.000 0.984 22 E CA 1.032 57.420 56.400 -0.019 0.000 0.806 22 E CB -0.084 29.610 29.700 -0.011 0.000 0.750 22 E HN 0.507 nan 8.360 nan 0.000 0.458 23 A N 0.955 123.812 122.820 0.062 0.000 1.873 23 A HA -0.163 4.462 4.320 0.508 0.000 0.215 23 A C 1.983 179.589 177.584 0.036 0.000 1.186 23 A CA 0.950 53.034 52.037 0.078 0.000 0.616 23 A CB -0.762 18.329 19.000 0.151 0.000 0.823 23 A HN 0.333 nan 8.150 nan 0.000 0.442 24 F N 2.265 122.148 119.950 -0.111 0.000 2.095 24 F HA -0.245 4.586 4.527 0.507 0.000 0.298 24 F C 2.629 178.290 175.800 -0.232 0.000 1.104 24 F CA 2.246 60.054 58.000 -0.320 0.000 1.232 24 F CB -0.232 38.572 39.000 -0.326 0.000 0.987 24 F HN 0.287 nan 8.300 nan 0.000 0.475 25 S N 0.093 115.778 115.700 -0.025 0.000 2.423 25 S HA -0.252 4.523 4.470 0.508 0.000 0.231 25 S C 2.027 176.533 174.600 -0.156 0.000 1.014 25 S CA 1.240 59.380 58.200 -0.099 0.000 0.965 25 S CB -0.732 62.447 63.200 -0.034 0.000 0.785 25 S HN 0.635 nan 8.310 nan 0.000 0.495 26 M N 0.966 120.492 119.600 -0.124 0.000 2.349 26 M HA 0.178 4.963 4.480 0.508 0.000 0.266 26 M C 1.529 177.745 176.300 -0.140 0.000 1.076 26 M CA 1.276 56.515 55.300 -0.101 0.000 1.126 26 M CB -0.200 32.368 32.600 -0.054 0.000 1.392 26 M HN 0.266 nan 8.290 nan 0.000 0.440 27 I N -0.523 119.913 120.570 -0.224 0.000 2.584 27 I HA -0.086 4.389 4.170 0.508 0.000 0.255 27 I C 0.547 176.474 176.117 -0.316 0.000 1.145 27 I CA 0.318 61.470 61.300 -0.246 0.000 1.462 27 I CB -0.366 37.466 38.000 -0.280 0.000 1.102 27 I HN 0.159 nan 8.210 nan 0.000 0.433 28 D N 1.354 121.480 120.400 -0.458 0.000 2.545 28 D HA 0.044 4.989 4.640 0.508 0.000 0.227 28 D C 1.165 177.346 176.300 -0.198 0.000 1.150 28 D CA 0.134 53.899 54.000 -0.391 0.000 1.046 28 D CB 0.499 40.977 40.800 -0.535 0.000 1.098 28 D HN -0.099 nan 8.370 nan 0.000 0.502 29 V N 2.223 122.054 119.914 -0.139 0.000 2.913 29 V HA -0.152 4.272 4.120 0.508 0.000 0.260 29 V C 1.726 177.787 176.094 -0.056 0.000 1.098 29 V CA 1.875 64.124 62.300 -0.085 0.000 1.121 29 V CB -0.363 31.421 31.823 -0.065 0.000 0.714 29 V HN 0.610 nan 8.190 nan 0.000 0.487 30 D N -1.201 119.170 120.400 -0.047 0.000 2.398 30 D HA 0.010 4.955 4.640 0.508 0.000 0.210 30 D C 1.232 177.528 176.300 -0.006 0.000 1.094 30 D CA -0.213 53.776 54.000 -0.019 0.000 0.839 30 D CB -0.058 40.738 40.800 -0.005 0.000 0.963 30 D HN 0.313 nan 8.370 nan 0.000 0.506 31 R N -0.250 120.239 120.500 -0.018 0.000 3.795 31 R HA -0.108 4.537 4.340 0.508 0.000 0.417 31 R C -0.171 176.145 176.300 0.026 0.000 1.081 31 R CA 1.118 57.213 56.100 -0.009 0.000 1.031 31 R CB -1.742 28.553 30.300 -0.008 0.000 1.671 31 R HN 0.489 nan 8.270 nan 0.000 0.523 32 D N -0.749 119.688 120.400 0.062 0.000 2.398 32 D HA 0.114 5.058 4.640 0.508 0.000 0.210 32 D C 1.151 177.563 176.300 0.187 0.000 1.094 32 D CA 1.004 55.082 54.000 0.129 0.000 0.839 32 D CB 0.533 41.427 40.800 0.156 0.000 0.963 32 D HN 0.389 nan 8.370 nan 0.000 0.506 33 G N -0.128 108.730 108.800 0.097 0.000 2.176 33 G HA2 -0.186 4.078 3.960 0.508 0.000 0.232 33 G HA3 -0.186 4.078 3.960 0.508 0.000 0.232 33 G C -0.161 174.596 174.900 -0.238 0.000 0.986 33 G CA -0.019 45.052 45.100 -0.049 0.000 0.643 33 G HN 0.309 nan 8.290 nan 0.000 0.522 34 F N -0.028 120.005 119.950 0.138 0.000 2.556 34 F HA 0.613 5.445 4.527 0.508 0.000 0.314 34 F C 0.382 176.194 175.800 0.020 0.000 1.106 34 F CA -1.170 56.914 58.000 0.140 0.000 0.911 34 F CB 2.328 41.382 39.000 0.089 0.000 1.190 34 F HN -0.034 nan 8.300 nan 0.000 0.448 35 V N 3.091 123.104 119.914 0.165 0.000 2.405 35 V HA 0.233 4.657 4.120 0.508 0.000 0.264 35 V C 0.204 176.346 176.094 0.080 0.000 1.048 35 V CA -0.471 61.832 62.300 0.004 0.000 0.966 35 V CB 0.250 32.040 31.823 -0.055 0.000 1.015 35 V HN 0.855 nan 8.190 nan 0.000 0.477 36 S N 4.201 119.926 115.700 0.041 0.000 2.707 36 S HA 0.379 5.153 4.470 0.508 0.000 0.276 36 S C 0.993 175.607 174.600 0.023 0.000 1.179 36 S CA -0.730 57.493 58.200 0.038 0.000 0.992 36 S CB 1.242 64.456 63.200 0.022 0.000 1.030 36 S HN 0.610 nan 8.310 nan 0.000 0.554 37 K N 0.190 120.602 120.400 0.020 0.000 2.209 37 K HA -0.091 4.534 4.320 0.508 0.000 0.204 37 K C 1.472 178.076 176.600 0.007 0.000 1.048 37 K CA 1.437 57.733 56.287 0.016 0.000 0.940 37 K CB -0.142 32.366 32.500 0.013 0.000 0.729 37 K HN 0.684 nan 8.250 nan 0.000 0.451 38 E N -0.034 120.167 120.200 0.002 0.000 2.318 38 E HA -0.063 4.591 4.350 0.508 0.000 0.193 38 E C 1.266 177.859 176.600 -0.012 0.000 0.998 38 E CA 0.536 56.934 56.400 -0.004 0.000 0.859 38 E CB 0.222 29.919 29.700 -0.005 0.000 0.812 38 E HN 0.215 nan 8.360 nan 0.000 0.492 39 D N 0.739 121.128 120.400 -0.019 0.000 2.097 39 D HA -0.091 4.854 4.640 0.508 0.000 0.197 39 D C 1.963 178.240 176.300 -0.039 0.000 0.984 39 D CA 0.899 54.874 54.000 -0.042 0.000 0.826 39 D CB 0.017 40.774 40.800 -0.072 0.000 0.973 39 D HN 0.191 nan 8.370 nan 0.000 0.460 40 I N 1.465 122.021 120.570 -0.023 0.000 2.179 40 I HA -0.289 4.186 4.170 0.508 0.000 0.242 40 I C 2.935 179.050 176.117 -0.003 0.000 1.088 40 I CA 1.684 62.978 61.300 -0.008 0.000 1.357 40 I CB -0.525 37.483 38.000 0.014 0.000 1.051 40 I HN -0.005 nan 8.210 nan 0.000 0.409 41 K N 1.268 121.668 120.400 -0.002 0.000 2.034 41 K HA -0.208 4.416 4.320 0.508 0.000 0.214 41 K C 2.306 178.904 176.600 -0.004 0.000 1.051 41 K CA 2.015 58.302 56.287 -0.000 0.000 0.931 41 K CB -1.543 30.957 32.500 -0.000 0.000 0.715 41 K HN 0.479 nan 8.250 nan 0.000 0.446 42 A N 0.673 123.487 122.820 -0.010 0.000 1.841 42 A HA -0.035 4.589 4.320 0.508 0.000 0.216 42 A C 2.455 180.031 177.584 -0.013 0.000 1.199 42 A CA 2.067 54.097 52.037 -0.013 0.000 0.621 42 A CB -0.628 18.361 19.000 -0.019 0.000 0.835 42 A HN 0.725 nan 8.150 nan 0.000 0.445 43 I N 0.810 121.368 120.570 -0.020 0.000 2.163 43 I HA -0.252 4.223 4.170 0.508 0.000 0.243 43 I C 2.725 178.839 176.117 -0.005 0.000 1.085 43 I CA 2.510 63.799 61.300 -0.018 0.000 1.347 43 I CB -0.302 37.678 38.000 -0.032 0.000 1.044 43 I HN 0.455 nan 8.210 nan 0.000 0.408 44 S N 0.347 116.048 115.700 0.001 0.000 2.383 44 S HA -0.117 4.658 4.470 0.508 0.000 0.227 44 S C 2.187 176.792 174.600 0.008 0.000 1.026 44 S CA 1.091 59.297 58.200 0.010 0.000 0.981 44 S CB -1.260 61.949 63.200 0.016 0.000 0.818 44 S HN 0.604 nan 8.310 nan 0.000 0.472 45 E N 1.653 121.856 120.200 0.004 0.000 2.153 45 E HA -0.197 4.458 4.350 0.508 0.000 0.194 45 E C 1.931 178.533 176.600 0.002 0.000 0.988 45 E CA 1.597 57.999 56.400 0.003 0.000 0.811 45 E CB -1.126 28.575 29.700 0.001 0.000 0.746 45 E HN 0.830 nan 8.360 nan 0.000 0.466 46 Q N -0.091 119.709 119.800 0.001 0.000 2.046 46 Q HA 0.034 4.678 4.340 0.508 0.000 0.200 46 Q C 2.078 178.079 176.000 0.003 0.000 0.975 46 Q CA 1.662 57.465 55.803 0.000 0.000 0.836 46 Q CB -0.267 28.468 28.738 -0.004 0.000 0.896 46 Q HN 0.570 nan 8.270 nan 0.000 0.428 47 L N -0.981 120.246 121.223 0.006 0.000 2.313 47 L HA 0.237 4.881 4.340 0.508 0.000 0.214 47 L C 1.343 178.219 176.870 0.011 0.000 1.119 47 L CA 0.500 55.345 54.840 0.009 0.000 0.809 47 L CB -0.176 41.892 42.059 0.014 0.000 0.933 47 L HN 0.530 nan 8.230 nan 0.000 0.449 48 G N -0.649 108.157 108.800 0.010 0.000 2.152 48 G HA2 -0.070 4.194 3.960 0.508 0.000 0.058 48 G HA3 -0.070 4.194 3.960 0.508 0.000 0.058 48 G C -0.829 174.077 174.900 0.010 0.000 0.966 48 G CA -0.920 44.186 45.100 0.010 0.000 1.149 48 G HN 0.038 nan 8.290 nan 0.000 0.402 49 R N 1.123 121.630 120.500 0.011 0.000 2.523 49 R HA 0.448 5.093 4.340 0.508 0.000 0.281 49 R C 0.133 176.441 176.300 0.013 0.000 0.969 49 R CA 1.102 57.209 56.100 0.012 0.000 1.093 49 R CB 0.391 30.699 30.300 0.012 0.000 0.917 49 R HN 1.136 nan 8.270 nan 0.000 0.408 50 A N 5.035 127.862 122.820 0.011 0.000 2.446 50 A HA 0.396 5.020 4.320 0.508 0.000 0.282 50 A C -2.367 175.223 177.584 0.011 0.000 1.102 50 A CA -1.576 50.468 52.037 0.012 0.000 0.737 50 A CB 0.855 19.861 19.000 0.009 0.000 1.212 50 A HN 0.557 nan 8.150 nan 0.000 0.434 51 P HA 0.356 nan 4.420 nan 0.000 0.271 51 P C -0.971 176.335 177.300 0.010 0.000 1.220 51 P CA 0.466 63.573 63.100 0.011 0.000 0.768 51 P CB 1.404 33.112 31.700 0.014 0.000 0.848 52 D N 1.041 121.446 120.400 0.008 0.000 2.914 52 D HA 0.118 5.063 4.640 0.508 0.000 0.349 52 D C -0.667 175.636 176.300 0.005 0.000 1.540 52 D CA -0.208 53.796 54.000 0.007 0.000 0.778 52 D CB 0.105 40.909 40.800 0.006 0.000 1.213 52 D HN 0.056 nan 8.370 nan 0.000 0.451 53 D N 0.118 120.521 120.400 0.005 0.000 2.432 53 D HA 0.241 5.186 4.640 0.508 0.000 0.258 53 D C 0.346 176.649 176.300 0.005 0.000 1.146 53 D CA -0.273 53.729 54.000 0.004 0.000 1.015 53 D CB 0.903 41.705 40.800 0.003 0.000 1.107 53 D HN -0.105 nan 8.370 nan 0.000 0.529 54 K N 0.811 121.214 120.400 0.005 0.000 3.006 54 K HA 0.041 4.666 4.320 0.508 0.000 0.262 54 K C 0.768 177.372 176.600 0.007 0.000 1.289 54 K CA -0.009 56.282 56.287 0.006 0.000 1.245 54 K CB 0.012 32.515 32.500 0.005 0.000 1.614 54 K HN 0.350 nan 8.250 nan 0.000 0.322 55 E N 0.181 120.385 120.200 0.007 0.000 2.474 55 E HA -0.047 4.608 4.350 0.508 0.000 0.194 55 E C 1.076 177.683 176.600 0.012 0.000 1.041 55 E CA 0.178 56.582 56.400 0.007 0.000 0.874 55 E CB 0.109 29.812 29.700 0.005 0.000 0.914 55 E HN 0.356 nan 8.360 nan 0.000 0.498 56 L N 0.970 122.202 121.223 0.014 0.000 2.240 56 L HA -0.011 4.634 4.340 0.508 0.000 0.211 56 L C 2.062 178.945 176.870 0.022 0.000 1.106 56 L CA 1.149 56.001 54.840 0.019 0.000 0.793 56 L CB -0.147 41.921 42.059 0.016 0.000 0.927 56 L HN 0.146 nan 8.230 nan 0.000 0.446 57 T N -0.310 114.254 114.554 0.016 0.000 2.978 57 T HA 0.023 4.677 4.350 0.508 0.000 0.262 57 T C 2.006 176.716 174.700 0.017 0.000 1.063 57 T CA 0.982 63.092 62.100 0.016 0.000 1.140 57 T CB 0.071 68.946 68.868 0.011 0.000 0.886 57 T HN 0.369 nan 8.240 nan 0.000 0.470 58 A N 1.355 124.183 122.820 0.013 0.000 1.969 58 A HA 0.053 4.678 4.320 0.508 0.000 0.218 58 A C 2.272 179.864 177.584 0.014 0.000 1.169 58 A CA 1.115 53.157 52.037 0.009 0.000 0.635 58 A CB -0.576 18.426 19.000 0.003 0.000 0.810 58 A HN 0.414 nan 8.150 nan 0.000 0.445 59 M N -0.682 118.930 119.600 0.021 0.000 2.132 59 M HA -0.045 4.739 4.480 0.508 0.000 0.263 59 M C 1.909 178.238 176.300 0.048 0.000 1.065 59 M CA 1.291 56.610 55.300 0.031 0.000 1.122 59 M CB -0.383 32.243 32.600 0.043 0.000 1.365 59 M HN 0.349 nan 8.290 nan 0.000 0.411 60 L N 0.172 121.425 121.223 0.050 0.000 2.291 60 L HA -0.126 4.519 4.340 0.508 0.000 0.214 60 L C 3.035 179.935 176.870 0.050 0.000 1.120 60 L CA 0.930 55.808 54.840 0.062 0.000 0.799 60 L CB -0.948 41.145 42.059 0.056 0.000 0.925 60 L HN 0.287 nan 8.230 nan 0.000 0.446 61 K N 0.468 120.888 120.400 0.033 0.000 2.209 61 K HA -0.160 4.464 4.320 0.508 0.000 0.204 61 K C 1.678 178.292 176.600 0.023 0.000 1.048 61 K CA 1.368 57.669 56.287 0.024 0.000 0.940 61 K CB -0.691 31.817 32.500 0.014 0.000 0.729 61 K HN 0.499 nan 8.250 nan 0.000 0.451 62 E N 0.005 120.218 120.200 0.022 0.000 2.409 62 E HA 0.041 4.696 4.350 0.508 0.000 0.198 62 E C 0.517 177.129 176.600 0.021 0.000 1.024 62 E CA 0.562 56.968 56.400 0.010 0.000 0.861 62 E CB -0.061 29.636 29.700 -0.004 0.000 0.788 62 E HN 0.580 nan 8.360 nan 0.000 0.521 63 A N 2.853 125.699 122.820 0.043 0.000 2.303 63 A HA 0.339 4.964 4.320 0.508 0.000 0.320 63 A C -2.244 175.369 177.584 0.049 0.000 1.192 63 A CA -1.598 50.472 52.037 0.056 0.000 0.821 63 A CB 0.598 19.655 19.000 0.094 0.000 1.188 63 A HN -0.141 nan 8.150 nan 0.000 0.492 64 P HA 0.365 nan 4.420 nan 0.000 0.230 64 P C 0.410 177.736 177.300 0.044 0.000 1.791 64 P CA 0.897 64.017 63.100 0.034 0.000 1.020 64 P CB -0.226 31.488 31.700 0.023 0.000 1.977 65 G N 2.326 111.158 108.800 0.055 0.000 2.346 65 G HA2 0.042 4.306 3.960 0.508 0.000 0.294 65 G HA3 0.042 4.306 3.960 0.508 0.000 0.294 65 G C -3.306 171.653 174.900 0.097 0.000 1.294 65 G CA -0.964 44.175 45.100 0.065 0.000 0.962 65 G HN 0.149 nan 8.290 nan 0.000 0.508 66 P HA 0.352 nan 4.420 nan 0.000 0.271 66 P C -0.201 177.275 177.300 0.293 0.000 1.216 66 P CA -0.284 62.930 63.100 0.190 0.000 0.776 66 P CB 1.222 33.029 31.700 0.179 0.000 0.881 67 L N 3.880 125.311 121.223 0.348 0.000 2.375 67 L HA 0.121 4.766 4.340 0.508 0.000 0.276 67 L C 0.375 177.455 176.870 0.349 0.000 1.162 67 L CA -0.400 54.639 54.840 0.331 0.000 0.991 67 L CB -0.658 41.578 42.059 0.296 0.000 1.315 67 L HN 0.428 nan 8.230 nan 0.000 0.431 68 N N 1.919 120.724 118.700 0.173 0.000 2.530 68 N HA 0.095 5.139 4.740 0.508 0.000 0.283 68 N C 0.554 175.968 175.510 -0.160 0.000 1.238 68 N CA -0.751 52.262 53.050 -0.062 0.000 0.971 68 N CB 0.160 38.482 38.487 -0.275 0.000 1.195 68 N HN 0.316 nan 8.380 nan 0.000 0.583 69 F N -0.424 119.077 119.950 -0.749 0.000 2.236 69 F HA -0.188 4.643 4.527 0.508 0.000 0.302 69 F C 1.520 177.140 175.800 -0.300 0.000 1.073 69 F CA 1.347 58.758 58.000 -0.981 0.000 1.336 69 F CB 0.042 38.466 39.000 -0.960 0.000 1.040 69 F HN 0.448 nan 8.300 nan 0.000 0.507 70 T N 0.155 114.539 114.554 -0.285 0.000 2.942 70 T HA -0.130 4.524 4.350 0.508 0.000 0.265 70 T C 1.650 176.266 174.700 -0.140 0.000 1.062 70 T CA 1.208 63.157 62.100 -0.251 0.000 1.139 70 T CB -0.035 68.761 68.868 -0.118 0.000 0.883 70 T HN 0.244 nan 8.240 nan 0.000 0.468 71 M N 0.459 120.041 119.600 -0.029 0.000 2.288 71 M HA 0.183 4.968 4.480 0.508 0.000 0.266 71 M C 1.532 177.900 176.300 0.114 0.000 1.072 71 M CA 0.931 56.263 55.300 0.053 0.000 1.132 71 M CB -0.522 32.149 32.600 0.118 0.000 1.386 71 M HN 0.198 nan 8.290 nan 0.000 0.432 72 F N 0.232 120.153 119.950 -0.049 0.000 2.026 72 F HA -0.234 4.598 4.527 0.509 0.000 0.296 72 F C 1.798 177.603 175.800 0.008 0.000 1.133 72 F CA 1.777 59.810 58.000 0.055 0.000 1.188 72 F CB -0.974 38.052 39.000 0.043 0.000 0.968 72 F HN 0.133 nan 8.300 nan 0.000 0.476 73 L N -0.024 121.063 121.223 -0.227 0.000 2.051 73 L HA -0.264 4.381 4.340 0.508 0.000 0.214 73 L C 2.860 179.638 176.870 -0.153 0.000 1.076 73 L CA 2.193 56.830 54.840 -0.339 0.000 0.758 73 L CB -1.455 40.294 42.059 -0.516 0.000 0.890 73 L HN 0.382 nan 8.230 nan 0.000 0.433 74 S N -0.576 115.061 115.700 -0.106 0.000 2.356 74 S HA -0.172 4.603 4.470 0.508 0.000 0.223 74 S C 2.085 176.670 174.600 -0.026 0.000 1.032 74 S CA 1.511 59.678 58.200 -0.054 0.000 1.005 74 S CB -0.420 62.758 63.200 -0.038 0.000 0.867 74 S HN 0.526 nan 8.310 nan 0.000 0.449 75 I N -2.222 118.344 120.570 -0.007 0.000 2.394 75 I HA 0.032 4.507 4.170 0.508 0.000 0.251 75 I C 1.997 178.053 176.117 -0.101 0.000 1.136 75 I CA 1.345 62.620 61.300 -0.042 0.000 1.425 75 I CB -0.627 37.349 38.000 -0.039 0.000 1.079 75 I HN 0.189 nan 8.210 nan 0.000 0.425 76 F N 1.810 121.630 119.950 -0.216 0.000 2.163 76 F HA -0.106 4.726 4.527 0.507 0.000 0.297 76 F C 2.777 178.491 175.800 -0.143 0.000 1.094 76 F CA 1.734 59.606 58.000 -0.214 0.000 1.290 76 F CB -0.243 38.566 39.000 -0.318 0.000 1.017 76 F HN 0.012 nan 8.300 nan 0.000 0.483 77 S N -0.185 115.546 115.700 0.052 0.000 2.400 77 S HA -0.196 4.579 4.470 0.508 0.000 0.232 77 S C 1.470 176.059 174.600 -0.018 0.000 1.025 77 S CA 1.453 59.656 58.200 0.005 0.000 0.993 77 S CB -0.377 62.811 63.200 -0.020 0.000 0.808 77 S HN 0.363 nan 8.310 nan 0.000 0.478 78 D N 0.986 121.365 120.400 -0.035 0.000 2.178 78 D HA -0.035 4.909 4.640 0.508 0.000 0.202 78 D C 1.863 178.130 176.300 -0.054 0.000 0.974 78 D CA 0.889 54.863 54.000 -0.044 0.000 0.841 78 D CB -0.156 40.613 40.800 -0.052 0.000 0.953 78 D HN 0.158 nan 8.370 nan 0.000 0.478 79 K N -0.001 120.353 120.400 -0.076 0.000 2.217 79 K HA 0.021 4.646 4.320 0.508 0.000 0.202 79 K C 1.177 177.747 176.600 -0.049 0.000 1.051 79 K CA 0.320 56.554 56.287 -0.087 0.000 0.952 79 K CB -0.026 32.380 32.500 -0.157 0.000 0.736 79 K HN 0.016 nan 8.250 nan 0.000 0.453 80 L N 0.267 121.475 121.223 -0.025 0.000 2.629 80 L HA 0.204 4.848 4.340 0.508 0.000 0.230 80 L C 0.285 177.148 176.870 -0.012 0.000 1.151 80 L CA 0.269 55.103 54.840 -0.010 0.000 0.924 80 L CB -0.486 41.577 42.059 0.008 0.000 1.137 80 L HN -0.119 nan 8.230 nan 0.000 0.457 81 S N 0.568 116.256 115.700 -0.020 0.000 2.448 81 S HA 0.498 5.273 4.470 0.508 0.000 0.279 81 S C 1.057 175.648 174.600 -0.016 0.000 1.195 81 S CA 0.310 58.500 58.200 -0.017 0.000 1.051 81 S CB 0.044 63.231 63.200 -0.021 0.000 0.948 81 S HN 0.645 nan 8.310 nan 0.000 0.493 82 G N 3.157 111.951 108.800 -0.011 0.000 2.145 82 G HA2 -0.144 4.121 3.960 0.508 0.000 0.145 82 G HA3 -0.144 4.121 3.960 0.508 0.000 0.145 82 G C -0.037 174.860 174.900 -0.005 0.000 1.017 82 G CA -0.090 45.005 45.100 -0.009 0.000 0.682 82 G HN 1.281 nan 8.290 nan 0.000 0.504 83 T N -1.482 113.069 114.554 -0.004 0.000 2.829 83 T HA 0.694 5.348 4.350 0.508 0.000 0.280 83 T C -0.506 174.195 174.700 0.002 0.000 0.999 83 T CA -0.662 61.438 62.100 -0.000 0.000 0.983 83 T CB 2.832 71.699 68.868 -0.000 0.000 0.968 83 T HN 0.063 nan 8.240 nan 0.000 0.446 84 D N 1.653 122.056 120.400 0.005 0.000 2.432 84 D HA 0.430 5.375 4.640 0.508 0.000 0.258 84 D C 0.632 176.940 176.300 0.015 0.000 1.146 84 D CA -0.385 53.619 54.000 0.008 0.000 1.015 84 D CB 1.738 42.541 40.800 0.005 0.000 1.107 84 D HN 0.751 nan 8.370 nan 0.000 0.529 85 S N -1.168 114.543 115.700 0.018 0.000 2.681 85 S HA 0.093 4.868 4.470 0.508 0.000 0.270 85 S C 1.016 175.641 174.600 0.041 0.000 1.209 85 S CA -0.538 57.677 58.200 0.025 0.000 0.988 85 S CB 1.980 65.194 63.200 0.023 0.000 1.006 85 S HN 0.554 nan 8.310 nan 0.000 0.558 86 E N 0.158 120.386 120.200 0.047 0.000 2.110 86 E HA -0.194 4.461 4.350 0.508 0.000 0.193 86 E C 1.889 178.542 176.600 0.088 0.000 0.988 86 E CA 1.233 57.676 56.400 0.070 0.000 0.804 86 E CB -0.141 29.595 29.700 0.059 0.000 0.745 86 E HN 0.838 nan 8.360 nan 0.000 0.458 87 E N -0.577 119.663 120.200 0.067 0.000 2.072 87 E HA -0.147 4.508 4.350 0.508 0.000 0.191 87 E C 1.840 178.481 176.600 0.069 0.000 0.985 87 E CA 1.599 58.041 56.400 0.070 0.000 0.801 87 E CB 0.106 29.836 29.700 0.050 0.000 0.750 87 E HN 0.184 nan 8.360 nan 0.000 0.452 88 T N 1.106 115.689 114.554 0.049 0.000 2.746 88 T HA -0.122 4.532 4.350 0.508 0.000 0.267 88 T C 1.883 176.604 174.700 0.034 0.000 1.039 88 T CA 1.250 63.369 62.100 0.032 0.000 1.142 88 T CB -0.138 68.740 68.868 0.017 0.000 0.866 88 T HN 0.173 nan 8.240 nan 0.000 0.444 89 I N 0.654 121.258 120.570 0.057 0.000 2.202 89 I HA -0.112 4.362 4.170 0.508 0.000 0.242 89 I C 2.784 178.998 176.117 0.162 0.000 1.091 89 I CA 1.130 62.467 61.300 0.061 0.000 1.368 89 I CB -0.357 37.706 38.000 0.104 0.000 1.058 89 I HN 0.112 nan 8.210 nan 0.000 0.410 90 R N 1.262 121.911 120.500 0.248 0.000 2.105 90 R HA -0.179 4.466 4.340 0.508 0.000 0.239 90 R C 1.850 178.296 176.300 0.244 0.000 1.135 90 R CA 1.800 58.114 56.100 0.356 0.000 0.967 90 R CB -0.144 30.332 30.300 0.294 0.000 0.861 90 R HN 0.349 nan 8.270 nan 0.000 0.442 91 N N 0.344 119.124 118.700 0.133 0.000 2.409 91 N HA -0.034 5.011 4.740 0.508 0.000 0.179 91 N C 1.399 176.919 175.510 0.015 0.000 1.032 91 N CA 1.029 54.123 53.050 0.073 0.000 0.898 91 N CB -0.032 38.483 38.487 0.047 0.000 0.971 91 N HN 0.318 nan 8.380 nan 0.000 0.441 92 A N 0.598 123.415 122.820 -0.005 0.000 1.877 92 A HA -0.070 4.555 4.320 0.508 0.000 0.216 92 A C 2.024 179.605 177.584 -0.006 0.000 1.186 92 A CA 0.965 52.965 52.037 -0.062 0.000 0.620 92 A CB -0.982 17.930 19.000 -0.146 0.000 0.822 92 A HN 0.209 nan 8.150 nan 0.000 0.443 93 F N 0.118 120.048 119.950 -0.034 0.000 2.134 93 F HA -0.161 4.678 4.527 0.520 0.000 0.299 93 F C 2.825 178.432 175.800 -0.323 0.000 1.097 93 F CA 0.889 58.773 58.000 -0.193 0.000 1.264 93 F CB -0.180 38.514 39.000 -0.511 0.000 1.001 93 F HN 0.281 nan 8.300 nan 0.000 0.479 94 A N -0.245 122.481 122.820 -0.158 0.000 2.024 94 A HA -0.238 4.387 4.320 0.508 0.000 0.220 94 A C 2.089 179.650 177.584 -0.037 0.000 1.164 94 A CA 1.346 53.342 52.037 -0.068 0.000 0.643 94 A CB -0.835 18.212 19.000 0.079 0.000 0.806 94 A HN 0.419 nan 8.150 nan 0.000 0.451 95 M N -1.685 117.826 119.600 -0.147 0.000 2.623 95 M HA -0.078 4.707 4.480 0.508 0.000 0.258 95 M C 0.339 176.308 176.300 -0.551 0.000 1.067 95 M CA 1.113 56.177 55.300 -0.393 0.000 1.068 95 M CB -0.188 32.024 32.600 -0.646 0.000 1.409 95 M HN 0.531 nan 8.290 nan 0.000 0.504 96 F N -2.049 117.915 119.950 0.022 0.000 2.706 96 F HA 0.151 4.630 4.527 -0.081 0.000 0.313 96 F C 0.613 176.524 175.800 0.185 0.000 1.096 96 F CA -0.583 57.482 58.000 0.107 0.000 1.219 96 F CB 0.316 39.337 39.000 0.036 0.000 1.051 96 F HN -0.100 nan 8.300 nan 0.000 0.568 97 D N 1.113 121.669 120.400 0.259 0.000 2.781 97 D HA 0.232 5.177 4.640 0.508 0.000 0.254 97 D C 1.477 177.878 176.300 0.168 0.000 1.213 97 D CA 0.534 54.690 54.000 0.260 0.000 0.994 97 D CB 0.267 41.273 40.800 0.343 0.000 1.019 97 D HN 0.360 nan 8.370 nan 0.000 0.514 98 E N 1.291 121.572 120.200 0.134 0.000 2.130 98 E HA -0.273 4.382 4.350 0.508 0.000 0.196 98 E C 1.657 178.299 176.600 0.070 0.000 0.998 98 E CA 1.362 57.810 56.400 0.079 0.000 0.806 98 E CB -0.664 29.071 29.700 0.059 0.000 0.738 98 E HN 0.373 nan 8.360 nan 0.000 0.459 99 Q N -0.331 119.517 119.800 0.079 0.000 2.415 99 Q HA 0.083 4.728 4.340 0.508 0.000 0.206 99 Q C -0.287 175.756 176.000 0.073 0.000 0.946 99 Q CA 0.527 56.368 55.803 0.063 0.000 0.951 99 Q CB -0.265 28.506 28.738 0.055 0.000 1.026 99 Q HN 0.704 nan 8.270 nan 0.000 0.510 100 E N -1.292 118.966 120.200 0.097 0.000 2.269 100 E HA -0.296 4.359 4.350 0.508 0.000 0.223 100 E C 0.016 176.672 176.600 0.092 0.000 1.244 100 E CA 0.677 57.140 56.400 0.105 0.000 0.713 100 E CB -1.614 28.131 29.700 0.075 0.000 1.178 100 E HN 0.332 nan 8.360 nan 0.000 0.370 101 T N -0.041 114.577 114.554 0.106 0.000 3.014 101 T HA -0.064 4.591 4.350 0.508 0.000 0.263 101 T C 0.852 175.575 174.700 0.038 0.000 1.078 101 T CA 0.822 62.963 62.100 0.069 0.000 1.135 101 T CB 0.071 68.986 68.868 0.079 0.000 0.895 101 T HN 0.291 nan 8.240 nan 0.000 0.480 102 K N 0.453 120.900 120.400 0.077 0.000 3.299 102 K HA -0.110 4.515 4.320 0.508 0.000 0.284 102 K C -0.528 175.841 176.600 -0.386 0.000 1.235 102 K CA 0.588 56.815 56.287 -0.100 0.000 0.833 102 K CB -1.117 31.316 32.500 -0.113 0.000 1.330 102 K HN 0.387 nan 8.250 nan 0.000 0.510 103 K N -0.292 120.071 120.400 -0.062 0.000 2.615 103 K HA 0.583 5.208 4.320 0.508 0.000 0.291 103 K C -1.051 175.749 176.600 0.334 0.000 1.017 103 K CA -0.925 55.364 56.287 0.004 0.000 0.882 103 K CB 1.703 34.189 32.500 -0.023 0.000 1.522 103 K HN -0.027 nan 8.250 nan 0.000 0.412 104 L N 1.154 122.592 121.223 0.360 0.000 2.409 104 L HA 0.420 5.065 4.340 0.508 0.000 0.262 104 L C -0.787 176.234 176.870 0.252 0.000 0.992 104 L CA -1.238 53.812 54.840 0.349 0.000 0.817 104 L CB 2.036 44.313 42.059 0.363 0.000 1.350 104 L HN 0.480 nan 8.230 nan 0.000 0.411 105 N N 1.237 120.066 118.700 0.215 0.000 2.492 105 N HA 0.069 5.114 4.740 0.508 0.000 0.262 105 N C 0.846 176.414 175.510 0.097 0.000 1.202 105 N CA -0.107 53.024 53.050 0.136 0.000 0.926 105 N CB 1.247 39.790 38.487 0.094 0.000 1.078 105 N HN 0.577 nan 8.380 nan 0.000 0.454 106 I N 2.412 123.009 120.570 0.044 0.000 2.454 106 I HA -0.243 4.232 4.170 0.508 0.000 0.254 106 I C 1.308 177.348 176.117 -0.128 0.000 1.156 106 I CA 1.575 62.841 61.300 -0.057 0.000 1.433 106 I CB 0.011 37.976 38.000 -0.057 0.000 1.082 106 I HN 0.543 nan 8.210 nan 0.000 0.432 107 E N -1.008 119.161 120.200 -0.052 0.000 2.208 107 E HA -0.236 4.419 4.350 0.508 0.000 0.193 107 E C 1.757 178.361 176.600 0.005 0.000 0.988 107 E CA 1.142 57.512 56.400 -0.050 0.000 0.828 107 E CB -0.568 29.119 29.700 -0.022 0.000 0.763 107 E HN 0.595 nan 8.360 nan 0.000 0.478 108 Y N 0.789 121.015 120.300 -0.123 0.000 2.201 108 Y HA 0.029 4.896 4.550 0.528 0.000 0.292 108 Y C 2.024 177.813 175.900 -0.185 0.000 1.119 108 Y CA 0.396 58.424 58.100 -0.119 0.000 1.127 108 Y CB -0.427 37.992 38.460 -0.068 0.000 1.019 108 Y HN 0.077 nan 8.280 nan 0.000 0.514 109 I N 0.811 121.192 120.570 -0.315 0.000 2.454 109 I HA -0.216 4.259 4.170 0.508 0.000 0.254 109 I C 2.063 177.969 176.117 -0.352 0.000 1.156 109 I CA 1.532 62.546 61.300 -0.477 0.000 1.433 109 I CB -0.510 37.132 38.000 -0.598 0.000 1.082 109 I HN 0.115 nan 8.210 nan 0.000 0.432 110 K N -0.165 120.058 120.400 -0.296 0.000 2.103 110 K HA -0.169 4.456 4.320 0.508 0.000 0.204 110 K C 1.846 178.336 176.600 -0.183 0.000 1.052 110 K CA 1.422 57.559 56.287 -0.250 0.000 0.945 110 K CB -0.246 32.043 32.500 -0.353 0.000 0.722 110 K HN 0.291 nan 8.250 nan 0.000 0.443 111 D N 1.143 121.446 120.400 -0.162 0.000 2.144 111 D HA -0.108 4.837 4.640 0.508 0.000 0.200 111 D C 1.778 177.975 176.300 -0.171 0.000 0.978 111 D CA 0.920 54.851 54.000 -0.115 0.000 0.833 111 D CB 0.044 40.822 40.800 -0.037 0.000 0.961 111 D HN 0.051 nan 8.370 nan 0.000 0.470 112 L N -0.274 120.773 121.223 -0.294 0.000 2.046 112 L HA -0.121 4.523 4.340 0.508 0.000 0.208 112 L C 2.543 179.209 176.870 -0.341 0.000 1.077 112 L CA 0.710 55.322 54.840 -0.380 0.000 0.747 112 L CB -0.267 41.398 42.059 -0.655 0.000 0.896 112 L HN 0.111 nan 8.230 nan 0.000 0.432 113 L N -1.040 119.964 121.223 -0.365 0.000 2.240 113 L HA -0.117 4.527 4.340 0.508 0.000 0.211 113 L C 2.377 179.048 176.870 -0.332 0.000 1.106 113 L CA 0.914 55.462 54.840 -0.486 0.000 0.793 113 L CB -0.157 41.534 42.059 -0.613 0.000 0.927 113 L HN 0.284 nan 8.230 nan 0.000 0.446 114 E N -0.433 119.669 120.200 -0.163 0.000 2.290 114 E HA -0.016 4.639 4.350 0.508 0.000 0.197 114 E C 1.145 177.729 176.600 -0.026 0.000 0.948 114 E CA 0.166 56.542 56.400 -0.041 0.000 0.895 114 E CB 0.521 30.216 29.700 -0.009 0.000 0.865 114 E HN 0.410 nan 8.360 nan 0.000 0.486 115 N N -0.458 118.209 118.700 -0.055 0.000 2.184 115 N HA 0.174 5.219 4.740 0.508 0.000 0.206 115 N C -0.218 175.271 175.510 -0.034 0.000 1.151 115 N CA 0.283 53.314 53.050 -0.032 0.000 0.878 115 N CB 1.117 39.587 38.487 -0.028 0.000 1.014 115 N HN 0.119 nan 8.380 nan 0.000 0.512 116 M N -1.114 118.451 119.600 -0.059 0.000 2.691 116 M HA 0.467 5.251 4.480 0.508 0.000 0.293 116 M C 0.810 177.079 176.300 -0.050 0.000 1.259 116 M CA -0.582 54.687 55.300 -0.052 0.000 0.827 116 M CB 2.498 35.056 32.600 -0.070 0.000 1.753 116 M HN 0.092 nan 8.290 nan 0.000 0.465 117 G N 0.767 109.550 108.800 -0.028 0.000 2.564 117 G HA2 -0.205 4.059 3.960 0.508 0.000 0.273 117 G HA3 -0.205 4.059 3.960 0.508 0.000 0.273 117 G C -0.606 174.299 174.900 0.008 0.000 1.242 117 G CA 0.049 45.140 45.100 -0.015 0.000 0.951 117 G HN 0.836 nan 8.290 nan 0.000 0.564 118 D N 2.595 123.011 120.400 0.028 0.000 2.767 118 D HA 0.165 5.110 4.640 0.508 0.000 0.231 118 D C 0.963 177.337 176.300 0.122 0.000 1.105 118 D CA 0.534 54.572 54.000 0.063 0.000 1.024 118 D CB -1.036 39.806 40.800 0.070 0.000 1.123 118 D HN 0.654 nan 8.370 nan 0.000 0.470 119 N N 0.104 118.858 118.700 0.091 0.000 2.294 119 N HA -0.123 4.922 4.740 0.508 0.000 0.248 119 N C -0.131 175.552 175.510 0.289 0.000 1.242 119 N CA 0.179 53.306 53.050 0.128 0.000 0.848 119 N CB 0.263 38.783 38.487 0.054 0.000 1.084 119 N HN 0.190 nan 8.380 nan 0.000 0.457 120 F N 0.288 120.232 119.950 -0.010 0.000 2.444 120 F HA 0.082 4.927 4.527 0.531 0.000 0.331 120 F C 1.338 177.142 175.800 0.007 0.000 1.167 120 F CA -0.967 57.033 58.000 0.001 0.000 1.262 120 F CB 0.542 39.550 39.000 0.012 0.000 1.196 120 F HN 0.688 nan 8.300 nan 0.000 0.583 121 N N 0.708 119.486 118.700 0.131 0.000 2.478 121 N HA 0.183 5.228 4.740 0.508 0.000 0.275 121 N C 0.101 175.664 175.510 0.088 0.000 1.221 121 N CA -0.761 52.334 53.050 0.075 0.000 0.979 121 N CB 0.524 39.020 38.487 0.016 0.000 1.202 121 N HN 0.291 nan 8.380 nan 0.000 0.564 122 K N -0.433 120.006 120.400 0.064 0.000 2.209 122 K HA -0.093 4.531 4.320 0.508 0.000 0.204 122 K C 0.169 176.809 176.600 0.066 0.000 1.048 122 K CA 1.180 57.509 56.287 0.070 0.000 0.940 122 K CB -0.221 32.307 32.500 0.047 0.000 0.729 122 K HN 0.586 nan 8.250 nan 0.000 0.451 123 D N 1.068 121.489 120.400 0.035 0.000 2.183 123 D HA -0.065 4.879 4.640 0.508 0.000 0.205 123 D C 1.794 178.100 176.300 0.011 0.000 0.962 123 D CA 0.713 54.725 54.000 0.021 0.000 0.849 123 D CB 0.066 40.865 40.800 -0.002 0.000 0.978 123 D HN 0.331 nan 8.370 nan 0.000 0.488 124 E N 0.297 120.479 120.200 -0.029 0.000 2.077 124 E HA -0.123 4.532 4.350 0.508 0.000 0.193 124 E C 2.110 178.776 176.600 0.109 0.000 0.989 124 E CA 0.766 57.110 56.400 -0.094 0.000 0.800 124 E CB 0.013 29.465 29.700 -0.414 0.000 0.746 124 E HN 0.122 nan 8.360 nan 0.000 0.452 125 M N 0.242 119.980 119.600 0.229 0.000 2.117 125 M HA -0.152 4.633 4.480 0.508 0.000 0.262 125 M C 2.299 178.772 176.300 0.290 0.000 1.065 125 M CA 1.448 56.950 55.300 0.336 0.000 1.114 125 M CB -0.774 31.995 32.600 0.282 0.000 1.361 125 M HN 0.059 nan 8.290 nan 0.000 0.408 126 R N 0.011 120.621 120.500 0.184 0.000 2.066 126 R HA -0.064 4.581 4.340 0.508 0.000 0.232 126 R C 2.097 178.484 176.300 0.145 0.000 1.131 126 R CA 1.322 57.517 56.100 0.158 0.000 0.955 126 R CB -0.070 30.290 30.300 0.099 0.000 0.851 126 R HN 0.292 nan 8.270 nan 0.000 0.432 127 M N -0.366 119.295 119.600 0.102 0.000 2.394 127 M HA -0.073 4.712 4.480 0.508 0.000 0.264 127 M C 1.637 177.989 176.300 0.087 0.000 1.073 127 M CA 1.315 56.662 55.300 0.078 0.000 1.111 127 M CB 0.276 32.899 32.600 0.038 0.000 1.401 127 M HN 0.177 nan 8.290 nan 0.000 0.448 128 T N -0.337 114.267 114.554 0.083 0.000 2.851 128 T HA -0.004 4.650 4.350 0.508 0.000 0.262 128 T C 1.082 175.711 174.700 -0.118 0.000 1.043 128 T CA 1.046 63.143 62.100 -0.004 0.000 1.140 128 T CB -0.144 68.663 68.868 -0.102 0.000 0.872 128 T HN 0.224 nan 8.240 nan 0.000 0.446 129 F N 1.236 121.285 119.950 0.164 0.000 2.797 129 F HA 0.367 5.192 4.527 0.497 0.000 0.302 129 F C 2.023 177.898 175.800 0.125 0.000 1.130 129 F CA -0.214 57.867 58.000 0.135 0.000 1.387 129 F CB -0.188 38.856 39.000 0.072 0.000 1.107 129 F HN -0.005 nan 8.300 nan 0.000 0.577 130 K N 0.317 120.856 120.400 0.231 0.000 2.097 130 K HA -0.130 4.495 4.320 0.508 0.000 0.206 130 K C 1.659 178.351 176.600 0.153 0.000 1.049 130 K CA 1.343 57.730 56.287 0.166 0.000 0.933 130 K CB 0.026 32.597 32.500 0.118 0.000 0.717 130 K HN 0.217 nan 8.250 nan 0.000 0.442 131 E N -0.108 120.190 120.200 0.163 0.000 2.400 131 E HA 0.059 4.714 4.350 0.508 0.000 0.195 131 E C 0.156 176.869 176.600 0.187 0.000 1.012 131 E CA -0.017 56.472 56.400 0.148 0.000 0.875 131 E CB 0.442 30.217 29.700 0.126 0.000 0.859 131 E HN 0.171 nan 8.360 nan 0.000 0.498 132 A N 3.985 126.961 122.820 0.261 0.000 2.477 132 A HA 0.203 4.828 4.320 0.508 0.000 0.246 132 A C -1.968 175.717 177.584 0.169 0.000 1.078 132 A CA -1.011 51.199 52.037 0.288 0.000 0.770 132 A CB -0.288 18.951 19.000 0.398 0.000 1.011 132 A HN -0.096 nan 8.150 nan 0.000 0.494 133 P HA 0.327 nan 4.420 nan 0.000 0.274 133 P C -1.026 176.249 177.300 -0.042 0.000 1.291 133 P CA 0.159 63.245 63.100 -0.023 0.000 0.815 133 P CB 0.482 32.130 31.700 -0.088 0.000 0.897 134 V N 3.677 123.608 119.914 0.029 0.000 2.686 134 V HA 0.540 4.964 4.120 0.508 0.000 0.306 134 V C -0.077 176.032 176.094 0.025 0.000 1.065 134 V CA -0.545 61.783 62.300 0.047 0.000 0.894 134 V CB 2.245 34.134 31.823 0.109 0.000 1.004 134 V HN 0.616 nan 8.190 nan 0.000 0.424 135 E N 2.459 122.668 120.200 0.015 0.000 2.392 135 E HA 0.545 5.200 4.350 0.508 0.000 0.279 135 E C 0.723 177.329 176.600 0.010 0.000 0.964 135 E CA -0.074 56.331 56.400 0.008 0.000 0.777 135 E CB 2.067 31.764 29.700 -0.004 0.000 1.249 135 E HN 1.156 nan 8.360 nan 0.000 0.449 136 G N 1.560 110.364 108.800 0.007 0.000 2.280 136 G HA2 -0.259 4.006 3.960 0.508 0.000 0.282 136 G HA3 -0.259 4.006 3.960 0.508 0.000 0.282 136 G C 0.936 175.843 174.900 0.013 0.000 1.000 136 G CA 0.975 46.079 45.100 0.007 0.000 0.751 136 G HN 1.669 nan 8.290 nan 0.000 0.515 137 G N -1.761 107.050 108.800 0.018 0.000 2.149 137 G HA2 -0.161 4.104 3.960 0.508 0.000 0.235 137 G HA3 -0.161 4.104 3.960 0.508 0.000 0.235 137 G C 0.056 174.982 174.900 0.043 0.000 1.018 137 G CA 0.778 45.891 45.100 0.021 0.000 0.728 137 G HN 1.016 nan 8.290 nan 0.000 0.508 138 K N -0.116 120.316 120.400 0.053 0.000 2.502 138 K HA 0.444 5.068 4.320 0.508 0.000 0.254 138 K C -0.675 175.990 176.600 0.109 0.000 0.947 138 K CA -1.043 55.291 56.287 0.078 0.000 0.834 138 K CB 1.681 34.204 32.500 0.040 0.000 1.112 138 K HN 0.188 nan 8.250 nan 0.000 0.427 139 F N 2.815 122.758 119.950 -0.010 0.000 2.467 139 F HA 0.071 4.908 4.527 0.517 0.000 0.362 139 F C 0.486 176.247 175.800 -0.065 0.000 1.090 139 F CA -0.145 57.838 58.000 -0.028 0.000 1.202 139 F CB 0.657 39.641 39.000 -0.026 0.000 1.113 139 F HN 0.399 nan 8.300 nan 0.000 0.541 140 D N 6.326 126.369 120.400 -0.595 0.000 2.499 140 D HA 0.013 4.958 4.640 0.508 0.000 0.225 140 D C 0.638 176.498 176.300 -0.733 0.000 1.124 140 D CA -0.341 53.334 54.000 -0.541 0.000 0.938 140 D CB 0.000 40.591 40.800 -0.348 0.000 1.014 140 D HN 0.627 nan 8.370 nan 0.000 0.517 141 Y N 1.175 121.125 120.300 -0.583 0.000 2.403 141 Y HA -0.096 4.773 4.550 0.533 0.000 0.291 141 Y C 1.532 177.305 175.900 -0.211 0.000 1.143 141 Y CA 0.255 58.012 58.100 -0.571 0.000 1.257 141 Y CB -0.519 37.523 38.460 -0.696 0.000 0.984 141 Y HN 0.095 nan 8.280 nan 0.000 0.550 142 V N 1.242 120.999 119.914 -0.262 0.000 2.283 142 V HA -0.254 4.171 4.120 0.508 0.000 0.243 142 V C 2.612 178.685 176.094 -0.034 0.000 1.039 142 V CA 2.230 64.490 62.300 -0.066 0.000 1.016 142 V CB -0.669 31.058 31.823 -0.160 0.000 0.650 142 V HN 0.396 nan 8.190 nan 0.000 0.449 143 K N -0.478 119.855 120.400 -0.112 0.000 2.097 143 K HA -0.217 4.408 4.320 0.508 0.000 0.206 143 K C 2.115 178.705 176.600 -0.018 0.000 1.049 143 K CA 1.834 58.077 56.287 -0.073 0.000 0.933 143 K CB -0.290 32.145 32.500 -0.107 0.000 0.717 143 K HN 0.412 nan 8.250 nan 0.000 0.442 144 F N 1.252 121.075 119.950 -0.213 0.000 2.171 144 F HA -0.186 4.646 4.527 0.508 0.000 0.300 144 F C 1.959 177.771 175.800 0.020 0.000 1.090 144 F CA 1.688 59.607 58.000 -0.134 0.000 1.293 144 F CB -0.195 38.648 39.000 -0.261 0.000 1.013 144 F HN -0.007 nan 8.300 nan 0.000 0.486 145 T N 0.265 114.920 114.554 0.168 0.000 2.777 145 T HA -0.105 4.550 4.350 0.508 0.000 0.266 145 T C 2.187 176.898 174.700 0.019 0.000 1.040 145 T CA 1.209 63.404 62.100 0.158 0.000 1.141 145 T CB -0.666 68.384 68.868 0.304 0.000 0.868 145 T HN 0.349 nan 8.240 nan 0.000 0.444 146 A N 1.460 124.287 122.820 0.012 0.000 2.015 146 A HA 0.014 4.639 4.320 0.508 0.000 0.219 146 A C 2.256 179.808 177.584 -0.054 0.000 1.163 146 A CA 1.356 53.386 52.037 -0.011 0.000 0.646 146 A CB -0.648 18.348 19.000 -0.006 0.000 0.806 146 A HN 0.502 nan 8.150 nan 0.000 0.448 147 M N 0.444 119.982 119.600 -0.104 0.000 2.064 147 M HA -0.094 4.691 4.480 0.508 0.000 0.260 147 M C 2.120 178.317 176.300 -0.172 0.000 1.073 147 M CA 2.413 57.630 55.300 -0.138 0.000 1.124 147 M CB -0.387 32.104 32.600 -0.181 0.000 1.326 147 M HN 0.560 nan 8.290 nan 0.000 0.410 148 I N -1.724 118.673 120.570 -0.288 0.000 2.916 148 I HA -0.123 4.352 4.170 0.508 0.000 0.267 148 I C 1.445 177.493 176.117 -0.114 0.000 1.263 148 I CA 1.193 62.352 61.300 -0.237 0.000 1.471 148 I CB -0.406 37.393 38.000 -0.335 0.000 1.089 148 I HN 0.191 nan 8.210 nan 0.000 0.468 149 K N 1.717 122.069 120.400 -0.080 0.000 2.404 149 K HA 0.268 4.893 4.320 0.508 0.000 0.194 149 K C 1.308 177.893 176.600 -0.025 0.000 1.023 149 K CA 0.727 56.994 56.287 -0.033 0.000 1.094 149 K CB -0.077 32.418 32.500 -0.008 0.000 0.841 149 K HN 0.525 nan 8.250 nan 0.000 0.523 150 G N 0.151 108.929 108.800 -0.038 0.000 2.153 150 G HA2 -0.274 3.991 3.960 0.508 0.000 0.252 150 G HA3 -0.274 3.991 3.960 0.508 0.000 0.252 150 G C -0.119 174.772 174.900 -0.015 0.000 0.994 150 G CA 0.482 45.569 45.100 -0.023 0.000 0.698 150 G HN 0.241 nan 8.290 nan 0.000 0.521 151 S N 0.467 116.158 115.700 -0.016 0.000 2.673 151 S HA 0.371 5.146 4.470 0.508 0.000 0.308 151 S C 1.302 175.897 174.600 -0.008 0.000 1.246 151 S CA 0.524 58.719 58.200 -0.009 0.000 1.077 151 S CB 1.035 64.231 63.200 -0.007 0.000 0.814 151 S HN 1.368 nan 8.310 nan 0.000 0.503 152 G N 2.828 111.625 108.800 -0.004 0.000 3.343 152 G HA2 0.264 4.528 3.960 0.508 0.000 0.264 152 G HA3 0.264 4.528 3.960 0.508 0.000 0.264 152 G C 0.757 175.656 174.900 -0.003 0.000 0.884 152 G CA -0.577 44.521 45.100 -0.003 0.000 1.916 152 G HN 0.854 nan 8.290 nan 0.000 0.618 153 E N 0.483 120.680 120.200 -0.005 0.000 2.045 153 E HA 0.345 5.000 4.350 0.508 0.000 0.190 153 E C 0.908 177.506 176.600 -0.004 0.000 0.968 153 E CA 0.935 57.332 56.400 -0.005 0.000 0.813 153 E CB 0.105 29.800 29.700 -0.008 0.000 0.780 153 E HN 0.352 nan 8.360 nan 0.000 0.455 154 E N 1.275 121.471 120.200 -0.005 0.000 2.466 154 E HA 0.141 4.795 4.350 0.508 0.000 0.308 154 E C -0.593 176.005 176.600 -0.003 0.000 0.933 154 E CA -0.327 56.071 56.400 -0.003 0.000 0.800 154 E CB 0.704 30.402 29.700 -0.003 0.000 1.434 154 E HN 0.376 nan 8.360 nan 0.000 0.389 155 E N 0.990 121.189 120.200 -0.001 0.000 2.862 155 E HA 0.406 5.060 4.350 0.508 0.000 0.204 155 E C 0.689 177.291 176.600 0.004 0.000 0.966 155 E CA 0.449 56.849 56.400 0.000 0.000 1.257 155 E CB -0.145 29.555 29.700 -0.001 0.000 1.053 155 E HN 1.016 nan 8.360 nan 0.000 0.487 156 A N 0.000 122.822 122.820 0.003 0.000 2.254 156 A HA 0.000 4.625 4.320 0.508 0.000 0.244 156 A CA 0.000 52.040 52.037 0.005 0.000 0.836 156 A CB 0.000 19.002 19.000 0.003 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486