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 1j25_1_A DATA FIRST_RESID 4 DATA SEQUENCE GVKVVVDSRE LRSEVVKRLK LLGVKLEVKT LDVGDYIISE DVAIERKSAN DATA SEQUENCE DLIQSIIDGG LFDQVKRLKE AYSRPIMIVE GSLYGIRNVH PNAIRGAIAA DATA SEQUENCE VTVDFGVPII FSSTPEETAQ YIFLIAKREQ EER 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.925 174.900 0.041 0.000 0.946 4 G CA 0.000 45.133 45.100 0.055 0.000 0.502 5 V N -0.181 119.766 119.914 0.054 0.000 2.743 5 V HA 0.734 4.854 4.120 0.000 0.000 0.301 5 V C -0.248 175.873 176.094 0.044 0.000 1.057 5 V CA -0.456 61.857 62.300 0.022 0.000 1.006 5 V CB 1.370 33.178 31.823 -0.025 0.000 1.024 5 V HN 0.671 nan 8.190 nan 0.000 0.473 6 K N 4.515 124.933 120.400 0.030 0.000 2.292 6 K HA 0.747 5.068 4.320 0.000 0.000 0.257 6 K C -1.629 174.997 176.600 0.044 0.000 0.940 6 K CA -0.593 55.718 56.287 0.040 0.000 0.811 6 K CB 2.211 34.729 32.500 0.031 0.000 1.120 6 K HN 0.489 nan 8.250 nan 0.000 0.428 7 V N 2.667 122.619 119.914 0.063 0.000 2.760 7 V HA 0.269 4.389 4.120 0.000 0.000 0.309 7 V C -0.529 175.613 176.094 0.080 0.000 1.077 7 V CA -1.047 61.301 62.300 0.080 0.000 0.910 7 V CB 2.127 34.023 31.823 0.121 0.000 1.008 7 V HN 0.470 nan 8.190 nan 0.000 0.424 8 V N 4.833 124.784 119.914 0.062 0.000 2.465 8 V HA 0.473 4.593 4.120 0.000 0.000 0.279 8 V C -0.064 176.039 176.094 0.014 0.000 1.045 8 V CA -0.247 62.074 62.300 0.034 0.000 0.938 8 V CB 1.728 33.564 31.823 0.021 0.000 0.986 8 V HN 0.634 nan 8.190 nan 0.000 0.467 9 V N 4.707 124.606 119.914 -0.025 0.000 2.555 9 V HA 0.482 4.602 4.120 0.000 0.000 0.302 9 V C -0.299 175.688 176.094 -0.179 0.000 1.038 9 V CA -0.649 61.556 62.300 -0.160 0.000 0.887 9 V CB 2.110 33.886 31.823 -0.078 0.000 0.991 9 V HN 1.035 nan 8.190 nan 0.000 0.434 10 D N 3.717 123.949 120.400 -0.279 0.000 2.414 10 D HA 0.158 4.798 4.640 0.000 0.000 0.242 10 D C 1.452 177.667 176.300 -0.142 0.000 1.129 10 D CA 0.793 54.685 54.000 -0.179 0.000 0.885 10 D CB 1.658 42.346 40.800 -0.187 0.000 1.198 10 D HN 0.741 nan 8.370 nan 0.000 0.437 11 S N 3.345 118.995 115.700 -0.083 0.000 2.392 11 S HA -0.309 4.161 4.470 0.000 0.000 0.232 11 S C 1.817 176.384 174.600 -0.056 0.000 1.041 11 S CA 0.896 59.062 58.200 -0.057 0.000 1.026 11 S CB -0.268 62.910 63.200 -0.037 0.000 0.845 11 S HN 0.534 nan 8.310 nan 0.000 0.465 12 R N 1.368 121.829 120.500 -0.065 0.000 2.241 12 R HA 0.144 4.484 4.340 0.000 0.000 0.224 12 R C 2.004 178.273 176.300 -0.051 0.000 1.101 12 R CA 1.107 57.176 56.100 -0.052 0.000 0.995 12 R CB -0.268 30.001 30.300 -0.051 0.000 0.870 12 R HN 0.509 nan 8.270 nan 0.000 0.463 13 E N -0.454 119.696 120.200 -0.083 0.000 2.452 13 E HA 0.001 4.351 4.350 0.000 0.000 0.197 13 E C 1.541 178.141 176.600 -0.000 0.000 1.022 13 E CA -0.028 56.340 56.400 -0.054 0.000 0.890 13 E CB 0.000 29.591 29.700 -0.181 0.000 0.918 13 E HN 0.117 nan 8.360 nan 0.000 0.496 14 L N 1.548 122.761 121.223 -0.017 0.000 2.054 14 L HA -0.231 4.110 4.340 0.000 0.000 0.220 14 L C 1.597 178.482 176.870 0.024 0.000 1.081 14 L CA 1.973 56.817 54.840 0.007 0.000 0.780 14 L CB -0.121 41.936 42.059 -0.004 0.000 0.893 14 L HN -0.058 nan 8.230 nan 0.000 0.438 15 R N -0.656 119.855 120.500 0.018 0.000 2.568 15 R HA 0.176 4.516 4.340 0.000 0.000 0.288 15 R C 0.522 176.838 176.300 0.027 0.000 1.077 15 R CA 0.361 56.473 56.100 0.020 0.000 1.102 15 R CB -0.149 30.157 30.300 0.011 0.000 1.278 15 R HN 0.530 nan 8.270 nan 0.000 0.560 16 S N -0.534 115.192 115.700 0.044 0.000 2.632 16 S HA 0.147 4.617 4.470 0.000 0.000 0.267 16 S C 0.984 175.613 174.600 0.047 0.000 1.276 16 S CA -0.804 57.427 58.200 0.051 0.000 0.998 16 S CB 1.544 64.794 63.200 0.083 0.000 0.953 16 S HN 0.038 nan 8.310 nan 0.000 0.547 17 E N 0.633 120.855 120.200 0.037 0.000 2.347 17 E HA -0.023 4.327 4.350 0.000 0.000 0.196 17 E C 1.982 178.596 176.600 0.022 0.000 1.008 17 E CA 0.468 56.882 56.400 0.023 0.000 0.852 17 E CB -0.565 29.145 29.700 0.016 0.000 0.783 17 E HN 0.517 nan 8.360 nan 0.000 0.505 18 V N 0.712 120.650 119.914 0.041 0.000 2.307 18 V HA -0.200 3.920 4.120 0.000 0.000 0.245 18 V C 2.498 178.609 176.094 0.029 0.000 1.045 18 V CA 1.226 63.537 62.300 0.019 0.000 1.024 18 V CB -0.518 31.328 31.823 0.038 0.000 0.651 18 V HN 0.076 nan 8.190 nan 0.000 0.449 19 V N 0.104 120.075 119.914 0.094 0.000 2.407 19 V HA -0.289 3.831 4.120 0.000 0.000 0.248 19 V C 2.458 178.579 176.094 0.044 0.000 1.055 19 V CA 2.346 64.705 62.300 0.100 0.000 1.049 19 V CB -0.654 31.239 31.823 0.116 0.000 0.662 19 V HN 0.589 nan 8.190 nan 0.000 0.455 20 K N 0.298 120.714 120.400 0.027 0.000 2.032 20 K HA -0.272 4.048 4.320 0.000 0.000 0.209 20 K C 2.350 178.942 176.600 -0.013 0.000 1.048 20 K CA 1.933 58.225 56.287 0.007 0.000 0.927 20 K CB -0.136 32.366 32.500 0.004 0.000 0.712 20 K HN 0.245 nan 8.250 nan 0.000 0.441 21 R N 1.140 121.627 120.500 -0.023 0.000 2.092 21 R HA -0.002 4.338 4.340 0.000 0.000 0.231 21 R C 2.155 178.412 176.300 -0.072 0.000 1.119 21 R CA 1.270 57.338 56.100 -0.054 0.000 0.970 21 R CB -0.627 29.638 30.300 -0.059 0.000 0.864 21 R HN 0.290 nan 8.270 nan 0.000 0.440 22 L N 0.272 121.471 121.223 -0.041 0.000 2.079 22 L HA -0.181 4.159 4.340 0.000 0.000 0.210 22 L C 2.308 179.168 176.870 -0.016 0.000 1.081 22 L CA 1.742 56.569 54.840 -0.022 0.000 0.752 22 L CB -0.368 41.705 42.059 0.023 0.000 0.896 22 L HN 0.208 nan 8.230 nan 0.000 0.433 23 K N -0.061 120.336 120.400 -0.007 0.000 2.097 23 K HA -0.110 4.210 4.320 0.000 0.000 0.205 23 K C 2.097 178.677 176.600 -0.032 0.000 1.050 23 K CA 1.000 57.285 56.287 -0.004 0.000 0.938 23 K CB -0.114 32.389 32.500 0.005 0.000 0.718 23 K HN 0.246 nan 8.250 nan 0.000 0.442 24 L N 0.879 122.070 121.223 -0.055 0.000 2.131 24 L HA -0.153 4.187 4.340 0.000 0.000 0.210 24 L C 2.004 178.801 176.870 -0.121 0.000 1.092 24 L CA 0.953 55.749 54.840 -0.074 0.000 0.759 24 L CB -0.267 41.745 42.059 -0.078 0.000 0.903 24 L HN 0.202 nan 8.230 nan 0.000 0.435 25 L N -0.478 120.635 121.223 -0.184 0.000 2.610 25 L HA 0.036 4.376 4.340 0.000 0.000 0.232 25 L C 1.449 178.204 176.870 -0.191 0.000 1.149 25 L CA 0.639 55.271 54.840 -0.346 0.000 0.872 25 L CB -0.472 41.191 42.059 -0.660 0.000 0.992 25 L HN 0.508 nan 8.230 nan 0.000 0.447 26 G N -0.256 108.506 108.800 -0.063 0.000 2.141 26 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 26 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 26 G C 0.226 175.172 174.900 0.075 0.000 0.982 26 G CA -0.011 45.098 45.100 0.016 0.000 0.662 26 G HN 0.089 nan 8.290 nan 0.000 0.527 27 V N 1.524 121.493 119.914 0.092 0.000 2.637 27 V HA 0.362 4.483 4.120 0.000 0.000 0.296 27 V C 0.480 176.621 176.094 0.078 0.000 1.046 27 V CA -0.213 62.161 62.300 0.124 0.000 1.066 27 V CB 1.405 33.317 31.823 0.149 0.000 0.968 27 V HN 0.223 nan 8.190 nan 0.000 0.483 28 K N 5.926 126.369 120.400 0.072 0.000 2.253 28 K HA 0.515 4.835 4.320 0.000 0.000 0.277 28 K C -0.758 175.876 176.600 0.057 0.000 1.053 28 K CA -0.144 56.175 56.287 0.054 0.000 0.892 28 K CB 1.140 33.666 32.500 0.044 0.000 1.102 28 K HN 0.488 nan 8.250 nan 0.000 0.469 29 L N 1.809 123.065 121.223 0.055 0.000 2.309 29 L HA 0.357 4.697 4.340 0.000 0.000 0.282 29 L C 0.423 177.317 176.870 0.041 0.000 1.036 29 L CA -0.605 54.270 54.840 0.059 0.000 0.806 29 L CB 1.257 43.357 42.059 0.069 0.000 1.220 29 L HN 0.556 nan 8.230 nan 0.000 0.429 30 E N 2.644 122.866 120.200 0.037 0.000 2.165 30 E HA 0.429 4.779 4.350 0.000 0.000 0.266 30 E C -1.438 175.171 176.600 0.014 0.000 0.889 30 E CA -0.699 55.716 56.400 0.024 0.000 0.756 30 E CB 1.860 31.574 29.700 0.024 0.000 1.131 30 E HN 0.327 nan 8.360 nan 0.000 0.411 31 V N 4.905 124.823 119.914 0.007 0.000 2.546 31 V HA 0.382 4.502 4.120 0.000 0.000 0.284 31 V C 0.091 176.179 176.094 -0.010 0.000 1.050 31 V CA -0.154 62.142 62.300 -0.007 0.000 0.981 31 V CB 1.125 32.944 31.823 -0.007 0.000 0.990 31 V HN 0.702 nan 8.190 nan 0.000 0.474 32 K N 1.894 122.281 120.400 -0.022 0.000 2.533 32 K HA 0.543 4.863 4.320 0.000 0.000 0.272 32 K C -1.052 175.531 176.600 -0.028 0.000 0.985 32 K CA -0.841 55.437 56.287 -0.016 0.000 0.876 32 K CB 2.331 34.828 32.500 -0.006 0.000 1.452 32 K HN 0.519 nan 8.250 nan 0.000 0.439 33 T N 2.355 116.897 114.554 -0.019 0.000 2.853 33 T HA 0.359 4.709 4.350 0.000 0.000 0.317 33 T C -0.289 174.402 174.700 -0.015 0.000 1.059 33 T CA -0.535 61.551 62.100 -0.023 0.000 0.954 33 T CB -0.161 68.697 68.868 -0.017 0.000 0.994 33 T HN 0.202 nan 8.240 nan 0.000 0.479 34 L N 2.868 124.078 121.223 -0.021 0.000 2.312 34 L HA 0.392 4.732 4.340 0.000 0.000 0.281 34 L C 1.104 177.975 176.870 0.002 0.000 1.070 34 L CA -0.820 54.020 54.840 -0.000 0.000 0.805 34 L CB 0.893 42.952 42.059 -0.000 0.000 1.174 34 L HN 0.486 nan 8.230 nan 0.000 0.434 35 D N 1.103 121.512 120.400 0.015 0.000 2.224 35 D HA -0.011 4.629 4.640 0.000 0.000 0.205 35 D C 0.208 176.520 176.300 0.020 0.000 0.965 35 D CA 1.114 55.120 54.000 0.010 0.000 0.852 35 D CB 0.740 41.543 40.800 0.006 0.000 0.947 35 D HN 0.189 nan 8.370 nan 0.000 0.494 36 V N -0.935 119.011 119.914 0.052 0.000 2.851 36 V HA 0.583 4.703 4.120 0.000 0.000 0.307 36 V C -0.708 175.444 176.094 0.096 0.000 1.129 36 V CA 0.383 62.728 62.300 0.075 0.000 0.932 36 V CB 1.416 33.304 31.823 0.108 0.000 1.024 36 V HN 0.441 nan 8.190 nan 0.000 0.426 37 G N 4.924 113.742 108.800 0.030 0.000 2.690 37 G HA2 -0.074 3.887 3.960 0.000 0.000 0.686 37 G HA3 -0.074 3.887 3.960 0.000 0.000 0.686 37 G C -0.377 174.470 174.900 -0.088 0.000 1.277 37 G CA 0.134 45.215 45.100 -0.032 0.000 0.799 37 G HN 0.786 nan 8.290 nan 0.000 0.613 38 D N -0.668 119.655 120.400 -0.128 0.000 2.470 38 D HA 0.161 4.801 4.640 0.000 0.000 0.238 38 D C 0.089 176.025 176.300 -0.606 0.000 1.054 38 D CA 1.187 55.001 54.000 -0.310 0.000 0.896 38 D CB 0.584 41.249 40.800 -0.225 0.000 1.118 38 D HN 0.393 nan 8.370 nan 0.000 0.497 39 Y N 0.888 121.145 120.300 -0.073 0.000 2.331 39 Y HA 0.335 4.885 4.550 0.000 0.000 0.326 39 Y C -0.322 175.507 175.900 -0.118 0.000 1.020 39 Y CA -0.920 57.140 58.100 -0.067 0.000 1.136 39 Y CB 1.804 40.237 38.460 -0.044 0.000 1.157 39 Y HN -0.257 nan 8.280 nan 0.000 0.444 40 I N 4.936 125.504 120.570 -0.003 0.000 2.321 40 I HA 0.185 4.356 4.170 0.000 0.000 0.291 40 I C 0.501 176.607 176.117 -0.018 0.000 0.998 40 I CA -0.378 60.871 61.300 -0.084 0.000 1.227 40 I CB 1.315 39.276 38.000 -0.064 0.000 1.368 40 I HN 0.724 nan 8.210 nan 0.000 0.466 41 I N 3.385 123.928 120.570 -0.044 0.000 2.927 41 I HA 0.022 4.192 4.170 0.000 0.000 0.268 41 I C 1.154 177.270 176.117 -0.001 0.000 1.153 41 I CA 0.910 62.202 61.300 -0.013 0.000 1.459 41 I CB -0.187 37.798 38.000 -0.024 0.000 1.149 41 I HN 0.714 nan 8.210 nan 0.000 0.443 42 S N -0.528 115.174 115.700 0.002 0.000 2.727 42 S HA 0.328 4.799 4.470 0.000 0.000 0.278 42 S C 0.261 174.919 174.600 0.097 0.000 1.186 42 S CA -0.552 57.671 58.200 0.039 0.000 0.836 42 S CB 1.541 64.760 63.200 0.031 0.000 1.186 42 S HN -0.051 nan 8.310 nan 0.000 0.499 43 E N 0.935 121.200 120.200 0.109 0.000 2.265 43 E HA 0.009 4.359 4.350 0.000 0.000 0.196 43 E C 0.606 177.343 176.600 0.228 0.000 0.996 43 E CA 1.578 58.070 56.400 0.155 0.000 0.832 43 E CB -0.175 29.575 29.700 0.083 0.000 0.756 43 E HN 0.582 nan 8.360 nan 0.000 0.491 44 D N -0.668 119.837 120.400 0.174 0.000 2.431 44 D HA 0.058 4.698 4.640 0.000 0.000 0.227 44 D C -0.063 176.334 176.300 0.163 0.000 1.030 44 D CA 0.231 54.342 54.000 0.185 0.000 0.897 44 D CB 0.776 41.634 40.800 0.096 0.000 1.058 44 D HN -0.042 nan 8.370 nan 0.000 0.500 45 V N 1.552 121.497 119.914 0.051 0.000 2.370 45 V HA 0.651 4.771 4.120 0.000 0.000 0.279 45 V C 0.004 175.966 176.094 -0.220 0.000 1.029 45 V CA -0.616 61.655 62.300 -0.049 0.000 0.870 45 V CB 1.193 32.998 31.823 -0.030 0.000 0.984 45 V HN 0.119 nan 8.190 nan 0.000 0.451 46 A N 6.106 128.718 122.820 -0.348 0.000 2.414 46 A HA 0.912 5.233 4.320 0.000 0.000 0.306 46 A C -0.994 176.450 177.584 -0.235 0.000 1.054 46 A CA -0.581 51.148 52.037 -0.514 0.000 0.724 46 A CB 1.335 19.585 19.000 -1.251 0.000 1.267 46 A HN 0.729 nan 8.150 nan 0.000 0.418 47 I N 1.049 121.542 120.570 -0.128 0.000 2.433 47 I HA 0.406 4.577 4.170 0.000 0.000 0.292 47 I C -0.377 175.745 176.117 0.008 0.000 1.001 47 I CA -0.466 60.813 61.300 -0.035 0.000 1.119 47 I CB 2.103 40.118 38.000 0.026 0.000 1.289 47 I HN 0.799 nan 8.210 nan 0.000 0.438 48 E N 6.558 126.746 120.200 -0.020 0.000 2.145 48 E HA 0.296 4.646 4.350 0.000 0.000 0.270 48 E C -0.679 175.918 176.600 -0.006 0.000 0.906 48 E CA -0.668 55.723 56.400 -0.015 0.000 0.761 48 E CB 1.066 30.739 29.700 -0.046 0.000 1.116 48 E HN 0.401 nan 8.360 nan 0.000 0.408 49 R N 4.270 124.798 120.500 0.046 0.000 2.254 49 R HA 0.358 4.698 4.340 0.000 0.000 0.318 49 R C -0.954 175.343 176.300 -0.006 0.000 1.031 49 R CA -0.511 55.613 56.100 0.040 0.000 0.905 49 R CB 0.562 30.951 30.300 0.147 0.000 1.050 49 R HN 0.471 nan 8.270 nan 0.000 0.456 50 K N 2.580 122.955 120.400 -0.040 0.000 2.535 50 K HA 0.180 4.500 4.320 0.000 0.000 0.250 50 K C -0.911 175.662 176.600 -0.046 0.000 0.948 50 K CA -0.611 55.646 56.287 -0.050 0.000 0.796 50 K CB 1.600 34.052 32.500 -0.080 0.000 1.216 50 K HN 0.725 nan 8.250 nan 0.000 0.432 51 S N 2.701 118.385 115.700 -0.027 0.000 2.584 51 S HA 0.229 4.699 4.470 0.000 0.000 0.270 51 S C 1.352 175.939 174.600 -0.021 0.000 1.346 51 S CA 0.037 58.228 58.200 -0.015 0.000 1.018 51 S CB 1.481 64.677 63.200 -0.006 0.000 0.899 51 S HN 0.727 nan 8.310 nan 0.000 0.542 52 A N 2.197 125.014 122.820 -0.005 0.000 1.908 52 A HA -0.190 4.130 4.320 0.000 0.000 0.218 52 A C 2.229 179.803 177.584 -0.016 0.000 1.181 52 A CA 1.776 53.810 52.037 -0.003 0.000 0.627 52 A CB -1.245 17.764 19.000 0.016 0.000 0.818 52 A HN 0.976 nan 8.150 nan 0.000 0.445 53 N N -0.000 118.692 118.700 -0.012 0.000 2.120 53 N HA -0.181 4.559 4.740 0.000 0.000 0.188 53 N C 0.905 176.399 175.510 -0.026 0.000 1.024 53 N CA 1.786 54.827 53.050 -0.016 0.000 0.852 53 N CB -0.316 38.165 38.487 -0.009 0.000 1.003 53 N HN 0.392 nan 8.380 nan 0.000 0.424 54 D N 0.780 121.162 120.400 -0.031 0.000 2.183 54 D HA -0.106 4.534 4.640 0.000 0.000 0.203 54 D C 1.993 178.257 176.300 -0.060 0.000 0.969 54 D CA 0.246 54.221 54.000 -0.042 0.000 0.842 54 D CB -0.219 40.557 40.800 -0.041 0.000 0.957 54 D HN 0.256 nan 8.370 nan 0.000 0.484 55 L N 0.849 122.035 121.223 -0.062 0.000 2.017 55 L HA -0.098 4.242 4.340 0.000 0.000 0.208 55 L C 2.148 178.970 176.870 -0.079 0.000 1.073 55 L CA 1.372 56.162 54.840 -0.083 0.000 0.745 55 L CB -0.434 41.581 42.059 -0.072 0.000 0.894 55 L HN -0.045 nan 8.230 nan 0.000 0.432 56 I N -0.817 119.720 120.570 -0.055 0.000 2.226 56 I HA -0.306 3.864 4.170 0.000 0.000 0.245 56 I C 2.527 178.615 176.117 -0.049 0.000 1.100 56 I CA 1.363 62.636 61.300 -0.046 0.000 1.374 56 I CB -0.302 37.680 38.000 -0.031 0.000 1.057 56 I HN 0.414 nan 8.210 nan 0.000 0.413 57 Q N 1.136 120.908 119.800 -0.047 0.000 2.084 57 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 57 Q C 2.311 178.273 176.000 -0.063 0.000 0.978 57 Q CA 2.358 58.134 55.803 -0.045 0.000 0.844 57 Q CB -0.299 28.416 28.738 -0.038 0.000 0.898 57 Q HN 0.573 nan 8.270 nan 0.000 0.426 58 S N -1.019 114.628 115.700 -0.088 0.000 2.447 58 S HA -0.078 4.392 4.470 0.000 0.000 0.233 58 S C 1.889 176.396 174.600 -0.155 0.000 1.006 58 S CA 0.987 59.113 58.200 -0.123 0.000 0.957 58 S CB -0.403 62.704 63.200 -0.155 0.000 0.773 58 S HN 0.449 nan 8.310 nan 0.000 0.507 59 I N 0.998 121.487 120.570 -0.135 0.000 2.333 59 I HA -0.018 4.152 4.170 0.000 0.000 0.246 59 I C 2.342 178.420 176.117 -0.064 0.000 1.106 59 I CA 0.915 62.139 61.300 -0.127 0.000 1.411 59 I CB -0.286 37.663 38.000 -0.085 0.000 1.082 59 I HN 0.259 nan 8.210 nan 0.000 0.420 60 I N 0.949 121.493 120.570 -0.044 0.000 2.208 60 I HA -0.302 3.868 4.170 0.000 0.000 0.245 60 I C 1.465 177.570 176.117 -0.019 0.000 1.097 60 I CA 1.470 62.758 61.300 -0.020 0.000 1.363 60 I CB -0.378 37.612 38.000 -0.016 0.000 1.051 60 I HN 0.248 nan 8.210 nan 0.000 0.413 61 D N 0.590 120.970 120.400 -0.034 0.000 2.340 61 D HA 0.073 4.713 4.640 0.000 0.000 0.220 61 D C 1.483 177.766 176.300 -0.027 0.000 1.039 61 D CA 0.825 54.809 54.000 -0.027 0.000 0.866 61 D CB 0.144 40.924 40.800 -0.032 0.000 0.913 61 D HN 0.415 nan 8.370 nan 0.000 0.523 62 G N 0.860 109.634 108.800 -0.043 0.000 2.249 62 G HA2 -0.248 3.712 3.960 0.000 0.000 0.273 62 G HA3 -0.248 3.712 3.960 0.000 0.000 0.273 62 G C 1.024 175.891 174.900 -0.056 0.000 1.036 62 G CA 0.371 45.453 45.100 -0.031 0.000 0.824 62 G HN 0.503 nan 8.290 nan 0.000 0.504 63 G N -1.005 107.725 108.800 -0.117 0.000 3.159 63 G HA2 0.359 4.320 3.960 0.000 0.000 0.232 63 G HA3 0.359 4.320 3.960 0.000 0.000 0.232 63 G C 1.480 176.261 174.900 -0.197 0.000 1.116 63 G CA 0.876 45.910 45.100 -0.110 0.000 0.767 63 G HN 0.705 nan 8.290 nan 0.000 0.547 64 L N 0.271 121.272 121.223 -0.369 0.000 2.012 64 L HA 0.080 4.420 4.340 0.000 0.000 0.210 64 L C 2.329 178.895 176.870 -0.507 0.000 1.073 64 L CA 1.836 56.379 54.840 -0.496 0.000 0.748 64 L CB -0.634 41.000 42.059 -0.708 0.000 0.891 64 L HN 0.183 nan 8.230 nan 0.000 0.431 65 F N -0.039 119.804 119.950 -0.177 0.000 2.171 65 F HA -0.166 4.361 4.527 0.000 0.000 0.300 65 F C 2.428 178.104 175.800 -0.207 0.000 1.090 65 F CA 1.203 59.025 58.000 -0.296 0.000 1.293 65 F CB -1.196 37.751 39.000 -0.088 0.000 1.013 65 F HN 0.180 nan 8.300 nan 0.000 0.486 66 D N 0.026 120.448 120.400 0.036 0.000 2.144 66 D HA -0.155 4.485 4.640 0.000 0.000 0.199 66 D C 2.168 178.452 176.300 -0.027 0.000 0.984 66 D CA 1.100 55.117 54.000 0.028 0.000 0.834 66 D CB -0.349 40.464 40.800 0.021 0.000 0.955 66 D HN 0.434 nan 8.370 nan 0.000 0.465 67 Q N 0.240 119.989 119.800 -0.084 0.000 2.079 67 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 67 Q C 2.440 178.384 176.000 -0.093 0.000 0.974 67 Q CA 0.822 56.573 55.803 -0.087 0.000 0.840 67 Q CB 0.085 28.752 28.738 -0.118 0.000 0.898 67 Q HN 0.157 nan 8.270 nan 0.000 0.430 68 V N 1.410 121.222 119.914 -0.170 0.000 2.427 68 V HA -0.244 3.876 4.120 0.000 0.000 0.248 68 V C 2.277 178.329 176.094 -0.069 0.000 1.051 68 V CA 1.768 63.956 62.300 -0.187 0.000 1.048 68 V CB -0.529 31.029 31.823 -0.443 0.000 0.666 68 V HN 0.318 nan 8.190 nan 0.000 0.456 69 K N 0.561 120.942 120.400 -0.032 0.000 2.032 69 K HA -0.250 4.070 4.320 0.000 0.000 0.209 69 K C 2.400 179.042 176.600 0.071 0.000 1.048 69 K CA 1.912 58.262 56.287 0.105 0.000 0.927 69 K CB -0.194 32.389 32.500 0.139 0.000 0.712 69 K HN 0.311 nan 8.250 nan 0.000 0.441 70 R N 0.567 121.089 120.500 0.036 0.000 2.096 70 R HA -0.093 4.247 4.340 0.000 0.000 0.235 70 R C 2.348 178.677 176.300 0.049 0.000 1.127 70 R CA 1.274 57.393 56.100 0.032 0.000 0.968 70 R CB -0.197 30.113 30.300 0.016 0.000 0.861 70 R HN 0.234 nan 8.270 nan 0.000 0.440 71 L N 0.557 121.812 121.223 0.054 0.000 2.017 71 L HA -0.170 4.170 4.340 0.000 0.000 0.208 71 L C 2.416 179.366 176.870 0.133 0.000 1.073 71 L CA 1.605 56.507 54.840 0.103 0.000 0.745 71 L CB -0.288 41.806 42.059 0.058 0.000 0.894 71 L HN 0.157 nan 8.230 nan 0.000 0.432 72 K N -0.120 120.342 120.400 0.104 0.000 2.147 72 K HA -0.164 4.156 4.320 0.000 0.000 0.205 72 K C 1.833 178.478 176.600 0.075 0.000 1.049 72 K CA 1.175 57.529 56.287 0.110 0.000 0.936 72 K CB -0.046 32.535 32.500 0.135 0.000 0.722 72 K HN 0.402 nan 8.250 nan 0.000 0.446 73 E N -0.015 120.216 120.200 0.052 0.000 2.358 73 E HA -0.070 4.280 4.350 0.000 0.000 0.195 73 E C 1.640 178.211 176.600 -0.049 0.000 1.010 73 E CA 0.590 56.997 56.400 0.011 0.000 0.856 73 E CB 0.204 29.913 29.700 0.014 0.000 0.795 73 E HN 0.299 nan 8.360 nan 0.000 0.504 74 A N 0.125 122.903 122.820 -0.070 0.000 2.014 74 A HA 0.115 4.435 4.320 0.000 0.000 0.210 74 A C 0.158 177.387 177.584 -0.592 0.000 1.188 74 A CA 0.418 52.282 52.037 -0.288 0.000 0.731 74 A CB 0.302 19.170 19.000 -0.220 0.000 0.858 74 A HN 0.108 nan 8.150 nan 0.000 0.464 75 Y N -0.934 119.373 120.300 0.013 0.000 2.442 75 Y HA 0.342 4.893 4.550 0.000 0.000 0.344 75 Y C 1.410 177.320 175.900 0.018 0.000 0.976 75 Y CA -0.406 57.702 58.100 0.013 0.000 1.040 75 Y CB 1.978 40.445 38.460 0.011 0.000 1.228 75 Y HN 0.143 nan 8.280 nan 0.000 0.451 76 S N 1.423 117.212 115.700 0.149 0.000 2.428 76 S HA 0.033 4.503 4.470 0.000 0.000 0.230 76 S C 0.612 175.272 174.600 0.099 0.000 1.014 76 S CA 0.593 58.850 58.200 0.096 0.000 0.957 76 S CB -0.080 63.159 63.200 0.065 0.000 0.784 76 S HN 0.696 nan 8.310 nan 0.000 0.499 77 R N 2.157 122.728 120.500 0.118 0.000 2.748 77 R HA 0.393 4.734 4.340 0.000 0.000 0.283 77 R C -2.942 173.391 176.300 0.055 0.000 1.507 77 R CA -1.693 54.451 56.100 0.074 0.000 1.666 77 R CB 1.263 31.594 30.300 0.052 0.000 1.237 77 R HN 0.418 nan 8.270 nan 0.000 0.633 78 P HA 0.289 nan 4.420 nan 0.000 0.276 78 P C -0.364 176.928 177.300 -0.013 0.000 1.244 78 P CA -0.138 62.974 63.100 0.021 0.000 0.801 78 P CB 1.554 33.295 31.700 0.068 0.000 1.006 79 I N 1.046 121.586 120.570 -0.050 0.000 2.722 79 I HA 0.430 4.600 4.170 0.000 0.000 0.295 79 I C -0.099 175.961 176.117 -0.094 0.000 1.161 79 I CA -0.856 60.402 61.300 -0.071 0.000 1.032 79 I CB 2.543 40.495 38.000 -0.080 0.000 1.244 79 I HN 0.254 nan 8.210 nan 0.000 0.421 80 M N 6.583 126.105 119.600 -0.130 0.000 2.243 80 M HA 0.595 5.075 4.480 0.000 0.000 0.324 80 M C -1.695 174.463 176.300 -0.236 0.000 1.031 80 M CA -0.450 54.755 55.300 -0.158 0.000 0.949 80 M CB 1.547 34.050 32.600 -0.163 0.000 1.615 80 M HN 0.474 nan 8.290 nan 0.000 0.430 81 I N 5.556 126.001 120.570 -0.209 0.000 2.328 81 I HA 0.310 4.480 4.170 0.000 0.000 0.287 81 I C -0.790 175.191 176.117 -0.228 0.000 1.012 81 I CA -0.877 60.267 61.300 -0.260 0.000 1.195 81 I CB 1.630 39.515 38.000 -0.192 0.000 1.350 81 I HN 0.377 nan 8.210 nan 0.000 0.464 82 V N 6.481 126.195 119.914 -0.333 0.000 2.385 82 V HA 0.189 4.309 4.120 0.000 0.000 0.269 82 V C 0.268 176.307 176.094 -0.092 0.000 1.043 82 V CA -0.428 61.734 62.300 -0.230 0.000 0.906 82 V CB 1.212 32.835 31.823 -0.334 0.000 0.995 82 V HN 0.694 nan 8.190 nan 0.000 0.467 83 E N 3.906 124.086 120.200 -0.033 0.000 2.134 83 E HA 0.603 4.954 4.350 0.000 0.000 0.278 83 E C 0.152 176.776 176.600 0.039 0.000 0.959 83 E CA 0.267 56.678 56.400 0.018 0.000 0.783 83 E CB 1.310 31.017 29.700 0.012 0.000 1.095 83 E HN 1.007 nan 8.360 nan 0.000 0.399 84 G N 2.278 111.120 108.800 0.069 0.000 2.515 84 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 84 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 84 G C -0.669 174.285 174.900 0.090 0.000 1.274 84 G CA -0.396 44.744 45.100 0.067 0.000 0.874 84 G HN 0.494 nan 8.290 nan 0.000 0.631 85 S N -1.084 114.667 115.700 0.085 0.000 2.565 85 S HA 0.523 4.993 4.470 0.000 0.000 0.276 85 S C 1.525 176.155 174.600 0.050 0.000 1.326 85 S CA -0.253 58.010 58.200 0.106 0.000 1.045 85 S CB 0.704 63.984 63.200 0.133 0.000 0.918 85 S HN 0.786 nan 8.310 nan 0.000 0.505 86 L N 3.653 124.855 121.223 -0.035 0.000 2.585 86 L HA 0.272 4.612 4.340 0.000 0.000 0.226 86 L C -0.386 176.336 176.870 -0.247 0.000 1.113 86 L CA -0.076 54.667 54.840 -0.162 0.000 0.876 86 L CB -0.045 41.867 42.059 -0.246 0.000 1.072 86 L HN 0.634 nan 8.230 nan 0.000 0.468 87 Y N -0.349 119.952 120.300 0.000 0.000 2.326 87 Y HA 0.459 5.009 4.550 0.000 0.000 0.324 87 Y C 1.599 177.493 175.900 -0.010 0.000 1.291 87 Y CA 0.097 58.189 58.100 -0.013 0.000 1.348 87 Y CB 0.758 39.206 38.460 -0.021 0.000 1.294 87 Y HN 0.069 nan 8.280 nan 0.000 0.525 88 G N 1.010 109.905 108.800 0.159 0.000 2.205 88 G HA2 -0.282 3.678 3.960 0.000 0.000 0.269 88 G HA3 -0.282 3.678 3.960 0.000 0.000 0.269 88 G C -0.042 174.883 174.900 0.042 0.000 0.977 88 G CA 0.245 45.392 45.100 0.079 0.000 0.652 88 G HN 0.392 nan 8.290 nan 0.000 0.539 89 I N 1.969 122.557 120.570 0.029 0.000 2.256 89 I HA 0.359 4.529 4.170 0.000 0.000 0.294 89 I C 1.289 177.405 176.117 -0.003 0.000 1.127 89 I CA -0.773 60.532 61.300 0.008 0.000 1.247 89 I CB 0.120 38.118 38.000 -0.003 0.000 1.460 89 I HN 0.064 nan 8.210 nan 0.000 0.511 90 R N 3.574 124.074 120.500 0.001 0.000 3.357 90 R HA 0.110 4.450 4.340 0.000 0.000 0.218 90 R C 0.925 177.225 176.300 -0.001 0.000 1.015 90 R CA 0.076 56.174 56.100 -0.004 0.000 1.122 90 R CB -0.236 30.064 30.300 -0.001 0.000 0.804 90 R HN 0.592 nan 8.270 nan 0.000 0.466 91 N N -2.828 115.875 118.700 0.004 0.000 2.878 91 N HA -0.179 4.561 4.740 0.000 0.000 0.247 91 N C -1.439 174.080 175.510 0.015 0.000 1.021 91 N CA 0.451 53.506 53.050 0.008 0.000 0.873 91 N CB -0.482 38.007 38.487 0.004 0.000 1.128 91 N HN 0.163 nan 8.380 nan 0.000 0.571 92 V N 0.266 120.192 119.914 0.020 0.000 2.963 92 V HA 0.114 4.234 4.120 0.000 0.000 0.272 92 V C -0.924 175.205 176.094 0.057 0.000 1.559 92 V CA -0.863 61.462 62.300 0.042 0.000 0.959 92 V CB 1.713 33.551 31.823 0.025 0.000 1.202 92 V HN 0.259 nan 8.190 nan 0.000 0.447 93 H N 7.233 126.307 119.070 0.007 0.000 2.848 93 H HA 0.319 4.876 4.556 0.000 0.000 0.341 93 H C -1.979 173.354 175.328 0.007 0.000 1.060 93 H CA -0.494 55.561 56.048 0.011 0.000 1.444 93 H CB 2.167 31.938 29.762 0.015 0.000 1.446 93 H HN 0.457 nan 8.280 nan 0.000 0.583 94 P HA -0.174 nan 4.420 nan 0.000 0.217 94 P C 1.203 178.623 177.300 0.200 0.000 1.151 94 P CA 1.213 64.334 63.100 0.035 0.000 0.849 94 P CB 0.391 32.055 31.700 -0.060 0.000 0.787 95 N N -0.920 118.076 118.700 0.494 0.000 2.289 95 N HA -0.108 4.632 4.740 0.000 0.000 0.184 95 N C 1.595 177.180 175.510 0.124 0.000 1.016 95 N CA 1.352 54.534 53.050 0.220 0.000 0.872 95 N CB -0.633 37.887 38.487 0.055 0.000 0.973 95 N HN 0.091 nan 8.380 nan 0.000 0.433 96 A N 0.763 123.665 122.820 0.138 0.000 1.929 96 A HA -0.008 4.312 4.320 0.000 0.000 0.216 96 A C 2.281 179.907 177.584 0.071 0.000 1.176 96 A CA 0.690 52.780 52.037 0.087 0.000 0.628 96 A CB -0.383 18.665 19.000 0.080 0.000 0.816 96 A HN 0.192 nan 8.150 nan 0.000 0.444 97 I N -0.967 119.637 120.570 0.057 0.000 2.233 97 I HA -0.224 3.947 4.170 0.000 0.000 0.243 97 I C 2.745 178.890 176.117 0.046 0.000 1.093 97 I CA 1.181 62.495 61.300 0.025 0.000 1.380 97 I CB -0.399 37.586 38.000 -0.024 0.000 1.067 97 I HN 0.263 nan 8.210 nan 0.000 0.413 98 R N 0.883 121.414 120.500 0.051 0.000 2.083 98 R HA -0.128 4.213 4.340 0.000 0.000 0.237 98 R C 2.445 178.797 176.300 0.087 0.000 1.137 98 R CA 1.599 57.736 56.100 0.062 0.000 0.951 98 R CB -0.861 29.477 30.300 0.063 0.000 0.851 98 R HN 0.452 nan 8.270 nan 0.000 0.434 99 G N 0.714 109.570 108.800 0.094 0.000 2.418 99 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 99 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 99 G C 1.558 176.559 174.900 0.168 0.000 1.158 99 G CA 0.817 45.985 45.100 0.113 0.000 0.771 99 G HN 0.423 nan 8.290 nan 0.000 0.545 100 A N 0.763 123.684 122.820 0.168 0.000 1.877 100 A HA 0.065 4.385 4.320 0.000 0.000 0.216 100 A C 2.408 180.099 177.584 0.178 0.000 1.186 100 A CA 1.259 53.417 52.037 0.203 0.000 0.620 100 A CB -0.369 18.661 19.000 0.049 0.000 0.822 100 A HN 0.364 nan 8.150 nan 0.000 0.443 101 I N -0.222 120.427 120.570 0.131 0.000 2.163 101 I HA -0.314 3.856 4.170 0.000 0.000 0.243 101 I C 2.995 179.206 176.117 0.156 0.000 1.085 101 I CA 1.180 62.567 61.300 0.145 0.000 1.347 101 I CB -0.369 37.740 38.000 0.182 0.000 1.044 101 I HN 0.376 nan 8.210 nan 0.000 0.408 102 A N 0.641 123.547 122.820 0.144 0.000 1.902 102 A HA -0.168 4.152 4.320 0.000 0.000 0.217 102 A C 2.529 180.205 177.584 0.154 0.000 1.181 102 A CA 1.880 53.994 52.037 0.128 0.000 0.623 102 A CB -0.799 18.260 19.000 0.098 0.000 0.818 102 A HN 0.452 nan 8.150 nan 0.000 0.443 103 A N -0.582 122.362 122.820 0.206 0.000 1.877 103 A HA 0.007 4.328 4.320 0.000 0.000 0.216 103 A C 2.238 180.070 177.584 0.414 0.000 1.186 103 A CA 1.810 54.009 52.037 0.270 0.000 0.620 103 A CB -0.941 18.254 19.000 0.325 0.000 0.822 103 A HN 0.392 nan 8.150 nan 0.000 0.443 104 V N 0.572 120.704 119.914 0.364 0.000 2.307 104 V HA -0.228 3.892 4.120 0.000 0.000 0.245 104 V C 3.012 179.247 176.094 0.235 0.000 1.045 104 V CA 2.487 64.961 62.300 0.290 0.000 1.024 104 V CB -1.382 30.493 31.823 0.086 0.000 0.651 104 V HN 0.848 nan 8.190 nan 0.000 0.449 105 T N -2.374 112.278 114.554 0.165 0.000 2.896 105 T HA -0.054 4.296 4.350 0.000 0.000 0.263 105 T C 1.706 176.474 174.700 0.113 0.000 1.050 105 T CA 1.555 63.728 62.100 0.121 0.000 1.140 105 T CB -0.092 68.840 68.868 0.106 0.000 0.877 105 T HN 0.240 nan 8.240 nan 0.000 0.457 106 V N 1.443 121.425 119.914 0.113 0.000 2.575 106 V HA 0.069 4.189 4.120 0.000 0.000 0.242 106 V C 2.553 178.675 176.094 0.047 0.000 1.045 106 V CA 1.438 63.782 62.300 0.072 0.000 1.065 106 V CB -0.155 31.703 31.823 0.058 0.000 0.717 106 V HN 0.429 nan 8.190 nan 0.000 0.467 107 D N 0.133 120.566 120.400 0.055 0.000 2.144 107 D HA -0.070 4.570 4.640 0.000 0.000 0.207 107 D C 1.842 178.066 176.300 -0.127 0.000 0.970 107 D CA 1.334 55.293 54.000 -0.068 0.000 0.853 107 D CB -0.115 40.606 40.800 -0.132 0.000 1.007 107 D HN 0.341 nan 8.370 nan 0.000 0.469 108 F N 0.269 120.232 119.950 0.022 0.000 2.558 108 F HA 0.206 4.733 4.527 0.000 0.000 0.298 108 F C 1.892 177.710 175.800 0.029 0.000 1.119 108 F CA 0.880 58.899 58.000 0.032 0.000 1.451 108 F CB 0.001 39.039 39.000 0.064 0.000 1.091 108 F HN 0.172 nan 8.300 nan 0.000 0.563 109 G N 0.978 109.883 108.800 0.174 0.000 2.221 109 G HA2 -0.245 3.715 3.960 0.000 0.000 0.265 109 G HA3 -0.245 3.715 3.960 0.000 0.000 0.265 109 G C -0.308 174.658 174.900 0.109 0.000 1.041 109 G CA 0.177 45.343 45.100 0.109 0.000 0.807 109 G HN 0.179 nan 8.290 nan 0.000 0.502 110 V N 1.067 121.057 119.914 0.127 0.000 2.334 110 V HA 0.402 4.522 4.120 0.000 0.000 0.281 110 V C -1.663 174.450 176.094 0.031 0.000 1.016 110 V CA -1.802 60.542 62.300 0.073 0.000 0.832 110 V CB 1.869 33.731 31.823 0.065 0.000 0.999 110 V HN 0.128 nan 8.190 nan 0.000 0.439 111 P HA 0.199 nan 4.420 nan 0.000 0.265 111 P C -0.452 176.795 177.300 -0.089 0.000 1.193 111 P CA 0.286 63.373 63.100 -0.023 0.000 0.765 111 P CB 0.483 32.166 31.700 -0.028 0.000 0.823 112 I N 4.489 124.987 120.570 -0.120 0.000 2.502 112 I HA 0.282 4.453 4.170 0.000 0.000 0.276 112 I C 0.057 175.890 176.117 -0.473 0.000 1.057 112 I CA -0.476 60.639 61.300 -0.307 0.000 1.163 112 I CB 0.485 38.297 38.000 -0.313 0.000 1.288 112 I HN 0.170 nan 8.210 nan 0.000 0.479 113 I N 5.331 125.625 120.570 -0.461 0.000 2.428 113 I HA 0.234 4.405 4.170 0.000 0.000 0.289 113 I C -0.500 175.272 176.117 -0.575 0.000 1.019 113 I CA -0.275 60.759 61.300 -0.444 0.000 1.351 113 I CB 0.752 38.394 38.000 -0.598 0.000 1.412 113 I HN 0.256 nan 8.210 nan 0.000 0.513 114 F N 4.276 124.132 119.950 -0.157 0.000 2.408 114 F HA 0.403 4.930 4.527 0.000 0.000 0.344 114 F C 0.591 176.388 175.800 -0.005 0.000 1.112 114 F CA -0.393 57.568 58.000 -0.066 0.000 1.096 114 F CB 1.518 40.514 39.000 -0.007 0.000 1.129 114 F HN 0.294 nan 8.300 nan 0.000 0.486 115 S N 0.640 116.425 115.700 0.142 0.000 2.513 115 S HA 0.408 4.878 4.470 0.000 0.000 0.299 115 S C 0.621 175.308 174.600 0.144 0.000 1.087 115 S CA -0.211 58.093 58.200 0.173 0.000 1.012 115 S CB 1.324 64.600 63.200 0.126 0.000 1.044 115 S HN 0.690 nan 8.310 nan 0.000 0.485 116 S N 2.463 118.244 115.700 0.135 0.000 2.478 116 S HA 0.202 4.672 4.470 0.000 0.000 0.222 116 S C 0.772 175.414 174.600 0.071 0.000 1.008 116 S CA 0.651 58.911 58.200 0.100 0.000 0.928 116 S CB -0.511 62.742 63.200 0.088 0.000 0.781 116 S HN 1.086 nan 8.310 nan 0.000 0.518 117 T N -2.903 111.690 114.554 0.066 0.000 2.816 117 T HA 0.514 4.864 4.350 0.000 0.000 0.299 117 T C -2.815 171.908 174.700 0.039 0.000 1.230 117 T CA -1.406 60.720 62.100 0.044 0.000 1.007 117 T CB 1.512 70.399 68.868 0.032 0.000 1.289 117 T HN -0.180 nan 8.240 nan 0.000 0.508 118 P HA -0.013 nan 4.420 nan 0.000 0.219 118 P C 0.909 178.213 177.300 0.007 0.000 1.150 118 P CA 1.143 64.255 63.100 0.020 0.000 0.814 118 P CB 0.195 31.908 31.700 0.021 0.000 0.787 119 E N 0.479 120.681 120.200 0.005 0.000 2.077 119 E HA -0.185 4.165 4.350 0.000 0.000 0.193 119 E C 2.152 178.748 176.600 -0.007 0.000 0.989 119 E CA 1.176 57.569 56.400 -0.012 0.000 0.800 119 E CB -0.792 28.899 29.700 -0.016 0.000 0.746 119 E HN 0.431 nan 8.360 nan 0.000 0.452 120 E N -0.267 119.946 120.200 0.022 0.000 2.106 120 E HA -0.140 4.210 4.350 0.000 0.000 0.192 120 E C 1.574 178.246 176.600 0.120 0.000 0.984 120 E CA 1.454 57.884 56.400 0.050 0.000 0.806 120 E CB 0.050 29.805 29.700 0.093 0.000 0.750 120 E HN 0.151 nan 8.360 nan 0.000 0.458 121 T N 0.391 115.001 114.554 0.093 0.000 2.746 121 T HA -0.142 4.208 4.350 0.000 0.000 0.267 121 T C 1.814 176.518 174.700 0.007 0.000 1.039 121 T CA 1.252 63.395 62.100 0.072 0.000 1.142 121 T CB -0.291 68.575 68.868 -0.004 0.000 0.866 121 T HN 0.346 nan 8.240 nan 0.000 0.444 122 A N 1.464 124.260 122.820 -0.040 0.000 1.902 122 A HA -0.139 4.181 4.320 0.000 0.000 0.217 122 A C 2.375 179.959 177.584 0.000 0.000 1.181 122 A CA 1.157 53.150 52.037 -0.074 0.000 0.623 122 A CB -0.499 18.459 19.000 -0.071 0.000 0.818 122 A HN 0.356 nan 8.150 nan 0.000 0.443 123 Q N -1.384 118.415 119.800 -0.002 0.000 2.124 123 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 123 Q C 1.897 177.922 176.000 0.042 0.000 0.977 123 Q CA 1.609 57.412 55.803 -0.001 0.000 0.850 123 Q CB -0.488 28.195 28.738 -0.093 0.000 0.901 123 Q HN 0.822 nan 8.270 nan 0.000 0.429 124 Y N 0.676 120.989 120.300 0.022 0.000 2.163 124 Y HA -0.132 4.419 4.550 0.001 0.000 0.288 124 Y C 2.309 178.202 175.900 -0.011 0.000 1.136 124 Y CA 0.818 58.922 58.100 0.006 0.000 1.147 124 Y CB -0.360 38.086 38.460 -0.022 0.000 0.987 124 Y HN 0.024 nan 8.280 nan 0.000 0.509 125 I N -1.198 119.441 120.570 0.116 0.000 2.208 125 I HA -0.362 3.808 4.170 0.000 0.000 0.245 125 I C 2.288 178.440 176.117 0.059 0.000 1.097 125 I CA 1.672 62.978 61.300 0.009 0.000 1.363 125 I CB -0.520 37.378 38.000 -0.170 0.000 1.051 125 I HN 0.174 nan 8.210 nan 0.000 0.413 126 F N 2.267 122.188 119.950 -0.048 0.000 2.075 126 F HA -0.265 4.262 4.527 -0.000 0.000 0.297 126 F C 2.265 178.052 175.800 -0.023 0.000 1.113 126 F CA 1.992 59.969 58.000 -0.038 0.000 1.218 126 F CB -0.231 38.740 39.000 -0.047 0.000 0.984 126 F HN 0.008 nan 8.300 nan 0.000 0.472 127 L N -0.397 120.773 121.223 -0.089 0.000 2.141 127 L HA -0.106 4.234 4.340 0.000 0.000 0.209 127 L C 1.945 178.716 176.870 -0.164 0.000 1.094 127 L CA 1.408 56.118 54.840 -0.216 0.000 0.763 127 L CB -1.315 40.720 42.059 -0.040 0.000 0.908 127 L HN 0.112 nan 8.230 nan 0.000 0.437 128 I N 1.280 121.813 120.570 -0.062 0.000 2.202 128 I HA -0.163 4.007 4.170 0.000 0.000 0.242 128 I C 2.862 178.928 176.117 -0.085 0.000 1.091 128 I CA 1.407 62.683 61.300 -0.039 0.000 1.368 128 I CB -1.806 36.197 38.000 0.006 0.000 1.058 128 I HN 0.419 nan 8.210 nan 0.000 0.410 129 A N 0.694 123.450 122.820 -0.107 0.000 1.902 129 A HA -0.257 4.063 4.320 0.000 0.000 0.217 129 A C 2.449 179.936 177.584 -0.161 0.000 1.181 129 A CA 1.964 53.937 52.037 -0.106 0.000 0.623 129 A CB -0.594 18.361 19.000 -0.075 0.000 0.818 129 A HN 0.391 nan 8.150 nan 0.000 0.443 130 K N -0.438 119.783 120.400 -0.299 0.000 2.057 130 K HA -0.146 4.174 4.320 0.000 0.000 0.207 130 K C 2.270 178.765 176.600 -0.175 0.000 1.049 130 K CA 1.490 57.590 56.287 -0.311 0.000 0.931 130 K CB -0.158 32.014 32.500 -0.545 0.000 0.714 130 K HN 0.448 nan 8.250 nan 0.000 0.440 131 R N 0.280 120.693 120.500 -0.146 0.000 2.092 131 R HA -0.097 4.243 4.340 0.000 0.000 0.231 131 R C 2.336 178.600 176.300 -0.059 0.000 1.119 131 R CA 1.139 57.188 56.100 -0.085 0.000 0.970 131 R CB -0.169 30.093 30.300 -0.062 0.000 0.864 131 R HN 0.245 nan 8.270 nan 0.000 0.440 132 E N 1.280 121.445 120.200 -0.058 0.000 2.077 132 E HA -0.254 4.097 4.350 0.000 0.000 0.193 132 E C 1.877 178.457 176.600 -0.033 0.000 0.989 132 E CA 1.461 57.840 56.400 -0.036 0.000 0.800 132 E CB 0.043 29.725 29.700 -0.031 0.000 0.746 132 E HN 0.364 nan 8.360 nan 0.000 0.452 133 Q N 0.300 120.072 119.800 -0.046 0.000 2.050 133 Q HA -0.179 4.162 4.340 0.000 0.000 0.202 133 Q C 1.945 177.927 176.000 -0.030 0.000 0.980 133 Q CA 1.748 57.529 55.803 -0.036 0.000 0.840 133 Q CB -0.015 28.695 28.738 -0.046 0.000 0.898 133 Q HN 0.322 nan 8.270 nan 0.000 0.424 134 E N 0.383 120.559 120.200 -0.040 0.000 2.110 134 E HA -0.221 4.129 4.350 0.000 0.000 0.193 134 E C 1.599 178.187 176.600 -0.020 0.000 0.988 134 E CA 1.468 57.850 56.400 -0.031 0.000 0.804 134 E CB -0.017 29.660 29.700 -0.039 0.000 0.745 134 E HN 0.631 nan 8.360 nan 0.000 0.458 135 E N 1.050 121.239 120.200 -0.020 0.000 2.479 135 E HA 0.034 4.384 4.350 0.000 0.000 0.193 135 E C 1.140 177.736 176.600 -0.007 0.000 1.049 135 E CA -0.333 56.060 56.400 -0.012 0.000 0.870 135 E CB 0.184 29.878 29.700 -0.010 0.000 0.944 135 E HN -0.012 nan 8.360 nan 0.000 0.492 136 R N 0.000 120.496 120.500 -0.007 0.000 2.786 136 R HA 0.000 4.340 4.340 0.000 0.000 0.208 136 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 136 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 136 R HN 0.000 nan 8.270 nan 0.000 0.535