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 1sn2_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKILDA VKGTPAGSVA LKVSQKTADG GWTQIATGVT DATGEIHNLI DATA SEQUENCE TEQQFPAGVY RVEFDTKAYW TNQGSTPFHE VAEVVFDAHP EGHRHYTLAL DATA SEQUENCE LLSPFSYTTT AVVSSVHE 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.988 174.990 -0.003 0.000 1.270 10 C CA 0.000 58.983 59.018 -0.058 0.000 1.963 10 C CB 0.000 27.692 27.740 -0.080 0.000 2.134 11 P HA 0.052 nan 4.420 nan 0.000 0.229 11 P C -0.068 177.164 177.300 -0.114 0.000 1.160 11 P CA 0.746 63.902 63.100 0.093 0.000 0.777 11 P CB 0.617 32.329 31.700 0.020 0.000 0.814 12 L N 0.006 121.072 121.223 -0.262 0.000 2.446 12 L HA 0.470 4.811 4.340 0.001 0.000 0.268 12 L C -0.876 175.929 176.870 -0.108 0.000 0.975 12 L CA -0.719 53.970 54.840 -0.252 0.000 0.848 12 L CB 1.394 43.117 42.059 -0.562 0.000 1.225 12 L HN -0.243 nan 8.230 nan 0.000 0.410 13 M N 4.832 124.416 119.600 -0.026 0.000 2.662 13 M HA 0.801 5.281 4.480 0.001 0.000 0.310 13 M C -0.668 175.650 176.300 0.030 0.000 1.204 13 M CA -1.081 54.218 55.300 -0.002 0.000 0.891 13 M CB 2.419 35.016 32.600 -0.006 0.000 1.732 13 M HN 0.403 nan 8.290 nan 0.000 0.467 14 V N -0.317 119.628 119.914 0.051 0.000 3.001 14 V HA 0.908 5.029 4.120 0.001 0.000 0.314 14 V C -1.364 174.755 176.094 0.042 0.000 1.099 14 V CA -0.724 61.624 62.300 0.079 0.000 0.989 14 V CB 2.128 34.061 31.823 0.183 0.000 1.040 14 V HN 0.857 nan 8.190 nan 0.000 0.434 15 K N 3.203 123.606 120.400 0.005 0.000 2.687 15 K HA 0.656 4.977 4.320 0.001 0.000 0.249 15 K C -1.602 174.952 176.600 -0.077 0.000 0.994 15 K CA -0.361 55.912 56.287 -0.023 0.000 0.913 15 K CB 1.020 33.510 32.500 -0.016 0.000 1.202 15 K HN 0.867 nan 8.250 nan 0.000 0.460 16 I N 5.726 126.236 120.570 -0.101 0.000 2.404 16 I HA 0.441 4.611 4.170 0.001 0.000 0.293 16 I C -0.482 175.543 176.117 -0.153 0.000 0.992 16 I CA -1.030 60.160 61.300 -0.183 0.000 1.149 16 I CB 1.256 39.106 38.000 -0.251 0.000 1.315 16 I HN 0.360 nan 8.210 nan 0.000 0.446 17 L N 4.821 125.962 121.223 -0.137 0.000 2.362 17 L HA 0.476 4.816 4.340 0.001 0.000 0.271 17 L C -0.615 176.221 176.870 -0.057 0.000 1.002 17 L CA -0.728 54.067 54.840 -0.075 0.000 0.818 17 L CB 2.227 44.269 42.059 -0.028 0.000 1.298 17 L HN 0.530 nan 8.230 nan 0.000 0.420 18 D N 1.640 122.040 120.400 -0.001 0.000 2.373 18 D HA 0.326 4.967 4.640 0.001 0.000 0.227 18 D C 0.443 176.850 176.300 0.177 0.000 1.091 18 D CA -0.298 53.772 54.000 0.116 0.000 0.840 18 D CB 2.206 43.091 40.800 0.141 0.000 1.060 18 D HN 0.622 nan 8.370 nan 0.000 0.502 19 A N 3.384 126.343 122.820 0.232 0.000 2.206 19 A HA 0.037 4.357 4.320 0.001 0.000 0.211 19 A C 1.856 179.546 177.584 0.177 0.000 1.158 19 A CA 0.365 52.505 52.037 0.172 0.000 0.761 19 A CB 0.165 19.256 19.000 0.152 0.000 0.801 19 A HN 0.486 nan 8.150 nan 0.000 0.473 20 V N -0.504 119.568 119.914 0.264 0.000 2.426 20 V HA -0.084 4.036 4.120 0.001 0.000 0.242 20 V C 2.216 178.409 176.094 0.164 0.000 1.036 20 V CA 1.983 64.411 62.300 0.214 0.000 1.044 20 V CB -0.315 31.689 31.823 0.301 0.000 0.688 20 V HN 0.486 nan 8.190 nan 0.000 0.462 21 K N -0.236 120.271 120.400 0.178 0.000 2.356 21 K HA 0.264 4.585 4.320 0.001 0.000 0.195 21 K C 1.238 177.891 176.600 0.087 0.000 1.037 21 K CA 0.651 57.010 56.287 0.121 0.000 1.014 21 K CB 0.382 32.954 32.500 0.121 0.000 0.815 21 K HN 0.511 nan 8.250 nan 0.000 0.507 22 G N 2.491 111.344 108.800 0.089 0.000 2.246 22 G HA2 -0.264 3.697 3.960 0.001 0.000 0.273 22 G HA3 -0.264 3.697 3.960 0.001 0.000 0.273 22 G C 0.047 174.977 174.900 0.049 0.000 1.055 22 G CA 0.704 45.841 45.100 0.062 0.000 0.851 22 G HN 0.406 nan 8.290 nan 0.000 0.500 23 T N -3.342 111.244 114.554 0.054 0.000 2.865 23 T HA 0.799 5.149 4.350 0.001 0.000 0.294 23 T C -3.120 171.593 174.700 0.021 0.000 1.119 23 T CA -1.811 60.310 62.100 0.036 0.000 1.007 23 T CB 3.146 72.038 68.868 0.040 0.000 1.225 23 T HN -0.008 nan 8.240 nan 0.000 0.515 24 P HA 0.430 nan 4.420 nan 0.000 0.272 24 P C -0.987 176.292 177.300 -0.036 0.000 1.230 24 P CA -0.460 62.625 63.100 -0.025 0.000 0.788 24 P CB 0.203 31.890 31.700 -0.021 0.000 0.949 25 A N 2.392 125.140 122.820 -0.120 0.000 2.391 25 A HA 0.559 4.879 4.320 0.001 0.000 0.316 25 A C 0.723 178.227 177.584 -0.133 0.000 1.381 25 A CA -0.186 51.718 52.037 -0.222 0.000 0.998 25 A CB -0.740 17.870 19.000 -0.650 0.000 1.147 25 A HN 0.584 nan 8.150 nan 0.000 0.545 26 G N 0.448 109.263 108.800 0.025 0.000 2.448 26 G HA2 0.458 4.419 3.960 0.001 0.000 0.285 26 G HA3 0.458 4.419 3.960 0.001 0.000 0.285 26 G C 0.496 175.436 174.900 0.067 0.000 1.176 26 G CA 0.255 45.368 45.100 0.023 0.000 0.852 26 G HN 1.403 nan 8.290 nan 0.000 0.530 27 S N -1.584 114.128 115.700 0.019 0.000 3.635 27 S HA -0.188 4.283 4.470 0.001 0.000 0.328 27 S C 0.340 174.970 174.600 0.049 0.000 1.135 27 S CA 0.505 58.722 58.200 0.027 0.000 0.942 27 S CB -1.567 61.651 63.200 0.031 0.000 0.930 27 S HN 0.788 nan 8.310 nan 0.000 0.512 28 V N 1.468 121.384 119.914 0.003 0.000 2.432 28 V HA 0.629 4.750 4.120 0.001 0.000 0.271 28 V C 0.768 176.861 176.094 -0.001 0.000 1.046 28 V CA -0.031 62.258 62.300 -0.018 0.000 0.945 28 V CB 1.088 32.829 31.823 -0.137 0.000 0.992 28 V HN 0.647 nan 8.190 nan 0.000 0.471 29 A N 6.615 129.436 122.820 0.003 0.000 2.388 29 A HA 0.793 5.113 4.320 0.001 0.000 0.257 29 A C -0.501 177.049 177.584 -0.056 0.000 1.095 29 A CA -0.206 51.817 52.037 -0.024 0.000 0.791 29 A CB 0.368 19.356 19.000 -0.019 0.000 1.029 29 A HN 1.097 nan 8.150 nan 0.000 0.489 30 L N -0.208 120.944 121.223 -0.118 0.000 2.479 30 L HA 0.900 5.241 4.340 0.001 0.000 0.255 30 L C -0.653 176.089 176.870 -0.213 0.000 1.026 30 L CA -0.922 53.765 54.840 -0.255 0.000 0.842 30 L CB 1.862 43.627 42.059 -0.490 0.000 1.444 30 L HN 0.780 nan 8.230 nan 0.000 0.409 31 K N 0.498 120.748 120.400 -0.250 0.000 2.469 31 K HA 0.871 5.191 4.320 0.001 0.000 0.254 31 K C -1.800 174.701 176.600 -0.166 0.000 0.939 31 K CA -0.903 55.288 56.287 -0.160 0.000 0.812 31 K CB 2.616 35.049 32.500 -0.111 0.000 1.301 31 K HN 0.466 nan 8.250 nan 0.000 0.433 32 V N 1.749 121.615 119.914 -0.080 0.000 2.448 32 V HA 0.426 4.547 4.120 0.001 0.000 0.295 32 V C -0.715 175.419 176.094 0.067 0.000 1.025 32 V CA -0.558 61.739 62.300 -0.005 0.000 0.859 32 V CB 1.592 33.434 31.823 0.031 0.000 0.988 32 V HN 0.913 nan 8.190 nan 0.000 0.431 33 S N 3.443 119.209 115.700 0.111 0.000 2.568 33 S HA 0.626 5.097 4.470 0.001 0.000 0.293 33 S C -0.888 173.872 174.600 0.266 0.000 1.089 33 S CA -0.680 57.629 58.200 0.180 0.000 0.945 33 S CB 2.148 65.449 63.200 0.168 0.000 1.077 33 S HN 0.780 nan 8.310 nan 0.000 0.485 34 Q N 1.296 121.183 119.800 0.146 0.000 2.337 34 Q HA 0.394 4.735 4.340 0.001 0.000 0.266 34 Q C -1.109 174.754 176.000 -0.229 0.000 1.023 34 Q CA -0.701 54.977 55.803 -0.209 0.000 0.829 34 Q CB 1.294 29.801 28.738 -0.384 0.000 1.306 34 Q HN 0.545 nan 8.270 nan 0.000 0.449 35 K N 2.157 122.204 120.400 -0.588 0.000 2.379 35 K HA 0.123 4.444 4.320 0.001 0.000 0.284 35 K C -0.237 176.025 176.600 -0.562 0.000 1.044 35 K CA 0.042 55.750 56.287 -0.965 0.000 0.974 35 K CB 0.607 32.425 32.500 -1.136 0.000 0.962 35 K HN 0.747 nan 8.250 nan 0.000 0.474 36 T N 0.643 114.916 114.554 -0.468 0.000 2.824 36 T HA 0.301 4.652 4.350 0.001 0.000 0.277 36 T C 1.408 175.950 174.700 -0.263 0.000 0.975 36 T CA -0.281 61.645 62.100 -0.291 0.000 0.966 36 T CB 1.468 70.215 68.868 -0.202 0.000 1.054 36 T HN 0.544 nan 8.240 nan 0.000 0.533 37 A N 1.103 123.813 122.820 -0.184 0.000 1.940 37 A HA -0.123 4.197 4.320 0.001 0.000 0.219 37 A C 1.819 179.317 177.584 -0.142 0.000 1.176 37 A CA 2.018 53.966 52.037 -0.149 0.000 0.631 37 A CB -1.271 17.665 19.000 -0.108 0.000 0.814 37 A HN 0.991 nan 8.150 nan 0.000 0.446 38 D N -2.565 117.753 120.400 -0.136 0.000 2.363 38 D HA 0.293 4.934 4.640 0.001 0.000 0.226 38 D C 1.179 177.395 176.300 -0.140 0.000 1.020 38 D CA 1.064 54.995 54.000 -0.115 0.000 0.892 38 D CB -0.419 40.329 40.800 -0.087 0.000 0.900 38 D HN 0.830 nan 8.370 nan 0.000 0.531 39 G N -1.213 107.459 108.800 -0.213 0.000 2.179 39 G HA2 -0.135 3.826 3.960 0.001 0.000 0.220 39 G HA3 -0.135 3.826 3.960 0.001 0.000 0.220 39 G C 0.637 175.322 174.900 -0.358 0.000 0.990 39 G CA -0.056 44.886 45.100 -0.263 0.000 0.646 39 G HN 0.785 nan 8.290 nan 0.000 0.517 40 G N -1.157 107.458 108.800 -0.308 0.000 2.543 40 G HA2 0.507 4.467 3.960 0.001 0.000 0.290 40 G HA3 0.507 4.467 3.960 0.001 0.000 0.290 40 G C -0.504 174.090 174.900 -0.511 0.000 1.310 40 G CA -0.663 44.279 45.100 -0.262 0.000 1.025 40 G HN 0.340 nan 8.290 nan 0.000 0.502 41 W N -1.531 119.735 121.300 -0.057 0.000 2.702 41 W HA 0.571 5.232 4.660 0.001 0.000 0.331 41 W C 0.029 176.512 176.519 -0.059 0.000 1.049 41 W CA -0.553 56.751 57.345 -0.069 0.000 1.230 41 W CB 2.412 31.838 29.460 -0.056 0.000 1.408 41 W HN 0.497 nan 8.180 nan 0.000 0.492 42 T N 2.852 117.499 114.554 0.154 0.000 2.824 42 T HA 0.227 4.577 4.350 0.001 0.000 0.282 42 T C -0.764 173.997 174.700 0.102 0.000 0.993 42 T CA -0.572 61.581 62.100 0.088 0.000 0.967 42 T CB 1.015 69.893 68.868 0.017 0.000 0.960 42 T HN 0.475 nan 8.240 nan 0.000 0.441 43 Q N 4.331 124.177 119.800 0.076 0.000 2.296 43 Q HA 0.341 4.681 4.340 0.001 0.000 0.262 43 Q C 0.886 176.919 176.000 0.055 0.000 0.981 43 Q CA -0.145 55.693 55.803 0.059 0.000 0.905 43 Q CB 0.465 29.221 28.738 0.030 0.000 1.186 43 Q HN 0.856 nan 8.270 nan 0.000 0.399 44 I N 0.431 121.044 120.570 0.071 0.000 4.187 44 I HA 0.608 4.779 4.170 0.001 0.000 0.326 44 I C 0.066 176.215 176.117 0.053 0.000 1.302 44 I CA -0.344 61.002 61.300 0.076 0.000 1.196 44 I CB 0.885 38.963 38.000 0.129 0.000 1.095 44 I HN 0.415 nan 8.210 nan 0.000 0.411 45 A N 1.088 123.928 122.820 0.033 0.000 2.605 45 A HA 0.719 5.040 4.320 0.001 0.000 0.294 45 A C -0.407 177.164 177.584 -0.022 0.000 1.062 45 A CA 0.016 52.056 52.037 0.005 0.000 0.682 45 A CB 1.018 20.018 19.000 -0.000 0.000 1.278 45 A HN 0.293 nan 8.150 nan 0.000 0.410 46 T N -1.226 113.310 114.554 -0.030 0.000 2.906 46 T HA 0.956 5.307 4.350 0.001 0.000 0.295 46 T C 0.021 174.691 174.700 -0.049 0.000 1.075 46 T CA -0.198 61.873 62.100 -0.049 0.000 1.005 46 T CB 1.858 70.703 68.868 -0.039 0.000 1.136 46 T HN 2.354 nan 8.240 nan 0.000 0.498 47 G N -0.387 108.377 108.800 -0.061 0.000 2.550 47 G HA2 0.581 4.541 3.960 0.001 0.000 0.293 47 G HA3 0.581 4.541 3.960 0.001 0.000 0.293 47 G C -2.065 172.803 174.900 -0.053 0.000 1.402 47 G CA -0.658 44.411 45.100 -0.052 0.000 0.784 47 G HN 1.040 nan 8.290 nan 0.000 0.482 48 V N 0.726 120.614 119.914 -0.043 0.000 2.733 48 V HA 0.576 4.697 4.120 0.001 0.000 0.306 48 V C 0.488 176.558 176.094 -0.039 0.000 1.084 48 V CA -0.414 61.865 62.300 -0.036 0.000 0.905 48 V CB 1.702 33.508 31.823 -0.029 0.000 1.010 48 V HN 1.288 nan 8.190 nan 0.000 0.424 49 T N 0.544 115.079 114.554 -0.032 0.000 2.932 49 T HA 0.305 4.655 4.350 0.001 0.000 0.312 49 T C 0.004 174.671 174.700 -0.056 0.000 1.071 49 T CA -0.473 61.602 62.100 -0.042 0.000 1.128 49 T CB 0.703 69.547 68.868 -0.040 0.000 0.984 49 T HN 0.835 nan 8.240 nan 0.000 0.549 50 D N 1.750 122.099 120.400 -0.085 0.000 2.440 50 D HA 0.402 5.042 4.640 0.001 0.000 0.269 50 D C 1.497 177.761 176.300 -0.060 0.000 1.249 50 D CA -0.363 53.582 54.000 -0.092 0.000 1.055 50 D CB -0.097 40.606 40.800 -0.162 0.000 1.104 50 D HN 0.580 nan 8.370 nan 0.000 0.561 51 A N -1.079 121.710 122.820 -0.050 0.000 2.121 51 A HA -0.036 4.284 4.320 0.001 0.000 0.218 51 A C 1.875 179.445 177.584 -0.023 0.000 1.154 51 A CA 1.773 53.794 52.037 -0.027 0.000 0.679 51 A CB -1.224 17.764 19.000 -0.021 0.000 0.795 51 A HN 0.706 nan 8.150 nan 0.000 0.458 52 T N -4.478 110.059 114.554 -0.029 0.000 3.129 52 T HA 0.385 4.735 4.350 0.001 0.000 0.251 52 T C 1.284 175.975 174.700 -0.016 0.000 1.117 52 T CA 1.021 63.114 62.100 -0.011 0.000 1.034 52 T CB -0.164 68.711 68.868 0.011 0.000 0.968 52 T HN 1.631 nan 8.240 nan 0.000 0.526 53 G N 0.828 109.607 108.800 -0.034 0.000 2.147 53 G HA2 -0.194 3.767 3.960 0.001 0.000 0.244 53 G HA3 -0.194 3.767 3.960 0.001 0.000 0.244 53 G C -0.355 174.531 174.900 -0.023 0.000 1.005 53 G CA 0.158 45.229 45.100 -0.048 0.000 0.713 53 G HN 0.682 nan 8.290 nan 0.000 0.515 54 E N -1.084 119.110 120.200 -0.010 0.000 2.339 54 E HA 0.773 5.123 4.350 0.001 0.000 0.262 54 E C -0.344 176.258 176.600 0.003 0.000 0.934 54 E CA -1.112 55.310 56.400 0.037 0.000 0.802 54 E CB 2.027 31.803 29.700 0.128 0.000 1.275 54 E HN 0.201 nan 8.360 nan 0.000 0.427 55 I N 1.605 122.217 120.570 0.070 0.000 2.468 55 I HA 0.239 4.410 4.170 0.001 0.000 0.285 55 I C -0.616 175.604 176.117 0.170 0.000 1.039 55 I CA -0.511 60.810 61.300 0.035 0.000 1.074 55 I CB 1.285 39.288 38.000 0.006 0.000 1.228 55 I HN 0.391 nan 8.210 nan 0.000 0.436 56 H N 6.125 125.178 119.070 -0.029 0.000 2.525 56 H HA 0.277 4.834 4.556 0.001 0.000 0.339 56 H C 0.067 175.374 175.328 -0.034 0.000 1.109 56 H CA -0.773 55.256 56.048 -0.032 0.000 1.352 56 H CB 0.839 30.585 29.762 -0.027 0.000 1.461 56 H HN 0.529 nan 8.280 nan 0.000 0.533 57 N N 1.802 120.546 118.700 0.073 0.000 2.740 57 N HA -0.204 4.537 4.740 0.001 0.000 0.248 57 N C 0.837 176.349 175.510 0.004 0.000 1.062 57 N CA 0.169 53.232 53.050 0.021 0.000 0.704 57 N CB -0.601 37.904 38.487 0.030 0.000 0.968 57 N HN 0.466 nan 8.380 nan 0.000 0.547 58 L N 0.528 121.743 121.223 -0.014 0.000 1.994 58 L HA 0.097 4.438 4.340 0.001 0.000 0.208 58 L C 1.298 178.144 176.870 -0.040 0.000 1.071 58 L CA 1.872 56.692 54.840 -0.034 0.000 0.745 58 L CB 0.003 42.028 42.059 -0.058 0.000 0.892 58 L HN 0.475 nan 8.230 nan 0.000 0.431 59 I N -5.580 114.950 120.570 -0.065 0.000 3.191 59 I HA 0.506 4.676 4.170 0.001 0.000 0.313 59 I C -0.263 175.832 176.117 -0.037 0.000 1.193 59 I CA -0.510 60.763 61.300 -0.045 0.000 0.968 59 I CB 1.751 39.713 38.000 -0.064 0.000 1.262 59 I HN 0.011 nan 8.210 nan 0.000 0.456 60 T N -1.726 112.835 114.554 0.012 0.000 2.923 60 T HA 0.421 4.772 4.350 0.001 0.000 0.281 60 T C 0.665 175.414 174.700 0.083 0.000 0.995 60 T CA -0.391 61.731 62.100 0.036 0.000 0.985 60 T CB 1.824 70.719 68.868 0.045 0.000 1.114 60 T HN 0.776 nan 8.240 nan 0.000 0.548 61 E N -0.064 120.199 120.200 0.105 0.000 2.058 61 E HA -0.197 4.154 4.350 0.001 0.000 0.194 61 E C 2.333 179.033 176.600 0.167 0.000 0.997 61 E CA 1.201 57.698 56.400 0.162 0.000 0.801 61 E CB -0.039 29.744 29.700 0.139 0.000 0.746 61 E HN 0.536 nan 8.360 nan 0.000 0.450 62 Q N 0.410 120.282 119.800 0.119 0.000 2.135 62 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 62 Q C 1.854 177.930 176.000 0.127 0.000 0.981 62 Q CA 1.301 57.167 55.803 0.104 0.000 0.856 62 Q CB -0.147 28.635 28.738 0.074 0.000 0.902 62 Q HN 0.432 nan 8.270 nan 0.000 0.425 63 Q N -1.231 118.658 119.800 0.147 0.000 2.482 63 Q HA -0.027 4.313 4.340 0.001 0.000 0.209 63 Q C -0.186 176.002 176.000 0.313 0.000 0.961 63 Q CA 0.057 55.969 55.803 0.181 0.000 0.945 63 Q CB 0.218 29.044 28.738 0.147 0.000 1.012 63 Q HN 0.078 nan 8.270 nan 0.000 0.515 64 F N 1.741 121.738 119.950 0.078 0.000 2.577 64 F HA 0.327 4.854 4.527 0.001 0.000 0.342 64 F C -2.425 173.429 175.800 0.090 0.000 1.479 64 F CA -2.923 55.108 58.000 0.051 0.000 1.110 64 F CB 0.891 39.860 39.000 -0.053 0.000 1.306 64 F HN -0.095 nan 8.300 nan 0.000 0.554 65 P HA 0.268 nan 4.420 nan 0.000 0.276 65 P C -0.403 176.828 177.300 -0.115 0.000 1.261 65 P CA -0.335 62.751 63.100 -0.023 0.000 0.800 65 P CB 0.981 32.690 31.700 0.016 0.000 1.066 66 A N 0.236 123.006 122.820 -0.083 0.000 2.561 66 A HA 0.466 4.787 4.320 0.001 0.000 0.234 66 A C 0.795 178.336 177.584 -0.073 0.000 1.055 66 A CA 1.178 53.175 52.037 -0.068 0.000 0.756 66 A CB -1.252 17.760 19.000 0.020 0.000 0.986 66 A HN 0.903 nan 8.150 nan 0.000 0.505 67 G N -0.528 108.217 108.800 -0.092 0.000 2.315 67 G HA2 0.476 4.436 3.960 0.001 0.000 0.294 67 G HA3 0.476 4.436 3.960 0.001 0.000 0.294 67 G C -1.359 173.372 174.900 -0.281 0.000 1.300 67 G CA -0.199 44.768 45.100 -0.221 0.000 0.843 67 G HN 1.196 nan 8.290 nan 0.000 0.527 68 V N 0.678 120.348 119.914 -0.406 0.000 2.439 68 V HA 0.650 4.770 4.120 0.001 0.000 0.282 68 V C -0.774 175.050 176.094 -0.450 0.000 1.039 68 V CA -0.309 61.802 62.300 -0.316 0.000 0.913 68 V CB 0.632 32.328 31.823 -0.213 0.000 0.983 68 V HN 0.579 nan 8.190 nan 0.000 0.460 69 Y N 3.182 123.281 120.300 -0.336 0.000 2.570 69 Y HA 0.715 5.266 4.550 0.001 0.000 0.345 69 Y C 0.208 176.070 175.900 -0.064 0.000 1.014 69 Y CA -1.003 56.982 58.100 -0.190 0.000 1.063 69 Y CB 1.765 39.954 38.460 -0.452 0.000 1.272 69 Y HN 0.398 nan 8.280 nan 0.000 0.477 70 R N 1.661 122.266 120.500 0.175 0.000 2.532 70 R HA 0.679 5.020 4.340 0.001 0.000 0.297 70 R C -2.334 173.965 176.300 -0.001 0.000 0.984 70 R CA -0.622 55.457 56.100 -0.035 0.000 0.884 70 R CB 1.669 31.631 30.300 -0.563 0.000 1.182 70 R HN 0.599 nan 8.270 nan 0.000 0.442 71 V N 3.988 123.926 119.914 0.038 0.000 2.384 71 V HA 0.351 4.471 4.120 0.001 0.000 0.287 71 V C -0.098 175.849 176.094 -0.246 0.000 1.020 71 V CA -0.718 61.502 62.300 -0.133 0.000 0.850 71 V CB 1.552 33.307 31.823 -0.113 0.000 0.987 71 V HN 0.709 nan 8.190 nan 0.000 0.436 72 E N 4.032 124.018 120.200 -0.357 0.000 2.145 72 E HA 0.575 4.926 4.350 0.001 0.000 0.270 72 E C -1.695 174.685 176.600 -0.366 0.000 0.906 72 E CA -0.556 55.695 56.400 -0.248 0.000 0.761 72 E CB 1.101 30.693 29.700 -0.180 0.000 1.116 72 E HN 0.518 nan 8.360 nan 0.000 0.408 73 F N 2.556 122.426 119.950 -0.133 0.000 2.458 73 F HA 0.188 4.716 4.527 0.001 0.000 0.336 73 F C 0.511 176.235 175.800 -0.126 0.000 1.114 73 F CA -1.000 56.912 58.000 -0.147 0.000 0.987 73 F CB 1.332 40.202 39.000 -0.216 0.000 1.130 73 F HN 0.378 nan 8.300 nan 0.000 0.458 74 D N 2.068 122.504 120.400 0.060 0.000 2.688 74 D HA 0.017 4.658 4.640 0.001 0.000 0.228 74 D C 1.440 177.775 176.300 0.058 0.000 1.116 74 D CA 0.124 54.149 54.000 0.041 0.000 1.023 74 D CB 0.185 40.998 40.800 0.020 0.000 1.100 74 D HN 0.659 nan 8.370 nan 0.000 0.487 75 T N -0.972 113.619 114.554 0.061 0.000 2.951 75 T HA -0.143 4.208 4.350 0.001 0.000 0.268 75 T C 1.769 176.608 174.700 0.233 0.000 1.073 75 T CA 0.693 62.842 62.100 0.081 0.000 1.134 75 T CB 0.082 69.006 68.868 0.092 0.000 0.884 75 T HN 0.240 nan 8.240 nan 0.000 0.479 76 K N 1.446 121.968 120.400 0.203 0.000 2.057 76 K HA 0.063 4.383 4.320 0.001 0.000 0.206 76 K C 2.611 179.320 176.600 0.183 0.000 1.050 76 K CA 1.136 57.555 56.287 0.220 0.000 0.935 76 K CB -0.572 32.003 32.500 0.124 0.000 0.715 76 K HN 0.397 nan 8.250 nan 0.000 0.439 77 A N 0.403 123.293 122.820 0.116 0.000 1.898 77 A HA -0.188 4.133 4.320 0.001 0.000 0.216 77 A C 2.028 179.647 177.584 0.057 0.000 1.181 77 A CA 1.332 53.414 52.037 0.075 0.000 0.620 77 A CB -0.893 18.136 19.000 0.048 0.000 0.819 77 A HN 0.567 nan 8.150 nan 0.000 0.442 78 Y N -0.856 119.389 120.300 -0.092 0.000 2.053 78 Y HA -0.310 4.241 4.550 0.001 0.000 0.277 78 Y C 2.164 177.931 175.900 -0.222 0.000 1.159 78 Y CA 2.170 60.124 58.100 -0.243 0.000 1.125 78 Y CB -0.586 37.603 38.460 -0.451 0.000 0.969 78 Y HN 0.466 nan 8.280 nan 0.000 0.492 79 W N -0.309 121.043 121.300 0.086 0.000 2.388 79 W HA -0.147 4.514 4.660 0.001 0.000 0.294 79 W C 2.518 179.018 176.519 -0.030 0.000 1.212 79 W CA 1.417 58.770 57.345 0.015 0.000 1.271 79 W CB -0.634 28.910 29.460 0.140 0.000 1.126 79 W HN -0.070 nan 8.180 nan 0.000 0.535 80 T N 0.004 114.681 114.554 0.206 0.000 2.746 80 T HA -0.274 4.076 4.350 0.001 0.000 0.267 80 T C 1.609 176.331 174.700 0.036 0.000 1.039 80 T CA 1.585 63.754 62.100 0.114 0.000 1.142 80 T CB -0.600 68.319 68.868 0.086 0.000 0.866 80 T HN 0.258 nan 8.240 nan 0.000 0.444 81 N N 0.523 119.201 118.700 -0.037 0.000 2.309 81 N HA -0.116 4.624 4.740 0.001 0.000 0.182 81 N C 1.525 176.963 175.510 -0.121 0.000 1.018 81 N CA 0.744 53.739 53.050 -0.091 0.000 0.876 81 N CB 0.043 38.447 38.487 -0.139 0.000 0.972 81 N HN 0.350 nan 8.380 nan 0.000 0.434 82 Q N -0.326 119.386 119.800 -0.148 0.000 2.451 82 Q HA 0.074 4.414 4.340 0.001 0.000 0.206 82 Q C 0.846 176.867 176.000 0.034 0.000 0.947 82 Q CA 0.635 56.382 55.803 -0.094 0.000 0.937 82 Q CB 0.251 28.928 28.738 -0.103 0.000 1.025 82 Q HN 0.553 nan 8.270 nan 0.000 0.511 83 G N 0.910 109.741 108.800 0.051 0.000 2.136 83 G HA2 -0.233 3.728 3.960 0.001 0.000 0.242 83 G HA3 -0.233 3.728 3.960 0.001 0.000 0.242 83 G C 0.199 175.155 174.900 0.094 0.000 0.989 83 G CA 0.485 45.622 45.100 0.062 0.000 0.682 83 G HN 0.322 nan 8.290 nan 0.000 0.522 84 S N -0.955 114.839 115.700 0.156 0.000 2.745 84 S HA 0.787 5.257 4.470 0.001 0.000 0.292 84 S C 0.186 174.869 174.600 0.139 0.000 1.127 84 S CA -0.129 58.157 58.200 0.145 0.000 1.007 84 S CB 1.631 64.942 63.200 0.185 0.000 1.165 84 S HN 0.347 nan 8.310 nan 0.000 0.544 85 T N 3.875 118.496 114.554 0.111 0.000 2.842 85 T HA 0.480 4.831 4.350 0.001 0.000 0.308 85 T C -2.594 172.228 174.700 0.204 0.000 1.041 85 T CA -1.047 61.146 62.100 0.155 0.000 0.964 85 T CB 1.165 70.124 68.868 0.152 0.000 0.972 85 T HN 0.351 nan 8.240 nan 0.000 0.460 86 P HA 0.359 nan 4.420 nan 0.000 0.284 86 P C 0.286 177.506 177.300 -0.133 0.000 1.258 86 P CA -0.771 62.354 63.100 0.040 0.000 0.824 86 P CB 1.340 33.164 31.700 0.207 0.000 1.038 87 F N 1.768 121.286 119.950 -0.721 0.000 2.188 87 F HA 0.108 4.635 4.527 0.001 0.000 0.289 87 F C 0.840 176.351 175.800 -0.481 0.000 1.082 87 F CA 0.831 58.189 58.000 -1.069 0.000 1.282 87 F CB -0.865 36.999 39.000 -1.894 0.000 1.060 87 F HN 0.287 nan 8.300 nan 0.000 0.493 88 H N 1.006 119.892 119.070 -0.307 0.000 2.652 88 H HA 0.117 4.674 4.556 0.001 0.000 0.349 88 H C 1.244 176.486 175.328 -0.144 0.000 1.099 88 H CA 0.217 56.120 56.048 -0.242 0.000 1.417 88 H CB 0.643 30.515 29.762 0.184 0.000 1.457 88 H HN 0.129 nan 8.280 nan 0.000 0.568 89 E N 1.219 121.399 120.200 -0.034 0.000 2.152 89 E HA 0.002 4.352 4.350 0.001 0.000 0.192 89 E C 0.116 176.747 176.600 0.052 0.000 0.983 89 E CA 0.577 56.969 56.400 -0.012 0.000 0.818 89 E CB 0.457 30.131 29.700 -0.044 0.000 0.758 89 E HN 0.266 nan 8.360 nan 0.000 0.467 90 V N -1.150 118.817 119.914 0.090 0.000 3.225 90 V HA 0.603 4.724 4.120 0.001 0.000 0.293 90 V C -1.930 174.194 176.094 0.050 0.000 1.405 90 V CA -0.492 61.845 62.300 0.061 0.000 1.038 90 V CB 2.081 33.917 31.823 0.023 0.000 1.123 90 V HN -0.006 nan 8.190 nan 0.000 0.447 91 A N 3.199 125.970 122.820 -0.082 0.000 2.288 91 A HA 0.863 5.184 4.320 0.001 0.000 0.320 91 A C -0.509 177.067 177.584 -0.014 0.000 1.217 91 A CA -0.424 51.397 52.037 -0.359 0.000 0.840 91 A CB 0.844 19.205 19.000 -1.065 0.000 1.179 91 A HN 0.854 nan 8.150 nan 0.000 0.504 92 E N 1.223 121.473 120.200 0.084 0.000 2.187 92 E HA 0.553 4.904 4.350 0.001 0.000 0.268 92 E C -1.438 175.262 176.600 0.168 0.000 0.896 92 E CA -0.523 55.943 56.400 0.110 0.000 0.766 92 E CB 2.206 31.933 29.700 0.044 0.000 1.142 92 E HN 0.387 nan 8.360 nan 0.000 0.408 93 V N 4.256 124.289 119.914 0.198 0.000 2.409 93 V HA 0.320 4.440 4.120 0.001 0.000 0.290 93 V C -0.744 175.528 176.094 0.296 0.000 1.017 93 V CA -0.761 61.686 62.300 0.245 0.000 0.841 93 V CB 1.527 33.520 31.823 0.284 0.000 1.003 93 V HN 0.403 nan 8.190 nan 0.000 0.426 94 V N 6.724 126.809 119.914 0.286 0.000 2.409 94 V HA 0.708 4.828 4.120 0.001 0.000 0.291 94 V C -0.522 175.805 176.094 0.388 0.000 1.020 94 V CA -0.574 61.896 62.300 0.282 0.000 0.848 94 V CB 1.181 33.107 31.823 0.171 0.000 0.990 94 V HN 0.802 nan 8.190 nan 0.000 0.430 95 F N 0.935 120.958 119.950 0.122 0.000 2.631 95 F HA 0.741 5.269 4.527 0.001 0.000 0.308 95 F C -0.965 174.858 175.800 0.037 0.000 1.097 95 F CA -1.127 56.914 58.000 0.069 0.000 0.952 95 F CB 1.656 40.672 39.000 0.026 0.000 1.307 95 F HN 0.381 nan 8.300 nan 0.000 0.450 96 D N 2.254 122.653 120.400 -0.002 0.000 2.295 96 D HA 0.500 5.140 4.640 0.001 0.000 0.248 96 D C -0.509 175.539 176.300 -0.421 0.000 1.154 96 D CA 0.111 53.995 54.000 -0.194 0.000 0.857 96 D CB 1.593 42.365 40.800 -0.048 0.000 1.117 96 D HN 0.941 nan 8.370 nan 0.000 0.468 97 A N 4.198 126.727 122.820 -0.484 0.000 2.301 97 A HA 0.422 4.743 4.320 0.001 0.000 0.298 97 A C -0.683 176.646 177.584 -0.426 0.000 1.185 97 A CA -0.455 51.263 52.037 -0.531 0.000 0.830 97 A CB 0.198 18.666 19.000 -0.886 0.000 1.112 97 A HN 0.776 nan 8.150 nan 0.000 0.508 98 H N 3.212 122.405 119.070 0.206 0.000 2.530 98 H HA 0.296 4.853 4.556 0.001 0.000 0.246 98 H C -2.146 173.285 175.328 0.172 0.000 1.346 98 H CA -1.788 54.341 56.048 0.136 0.000 1.424 98 H CB 1.008 30.850 29.762 0.133 0.000 1.445 98 H HN 0.488 nan 8.280 nan 0.000 0.511 99 P HA -0.098 nan 4.420 nan 0.000 0.241 99 P C 0.406 177.740 177.300 0.056 0.000 1.191 99 P CA 0.321 63.519 63.100 0.163 0.000 0.771 99 P CB 0.314 32.085 31.700 0.119 0.000 0.929 100 E N 0.940 121.166 120.200 0.043 0.000 2.418 100 E HA 0.146 4.496 4.350 0.001 0.000 0.261 100 E C 0.692 177.237 176.600 -0.092 0.000 1.070 100 E CA 0.331 56.725 56.400 -0.009 0.000 0.931 100 E CB -0.449 29.249 29.700 -0.003 0.000 0.954 100 E HN 0.157 nan 8.360 nan 0.000 0.439 101 G N 3.255 111.975 108.800 -0.134 0.000 2.225 101 G HA2 -0.321 3.639 3.960 0.001 0.000 0.264 101 G HA3 -0.321 3.639 3.960 0.001 0.000 0.264 101 G C 0.241 174.721 174.900 -0.700 0.000 1.060 101 G CA 1.208 46.106 45.100 -0.337 0.000 0.833 101 G HN 1.544 nan 8.290 nan 0.000 0.498 102 H N -3.097 115.923 119.070 -0.083 0.000 2.594 102 H HA -0.257 4.299 4.556 0.001 0.000 0.316 102 H C 0.539 175.565 175.328 -0.504 0.000 1.107 102 H CA 1.622 57.548 56.048 -0.203 0.000 1.133 102 H CB -1.529 28.219 29.762 -0.023 0.000 1.459 102 H HN 0.980 nan 8.280 nan 0.000 0.411 103 R N 1.926 122.184 120.500 -0.403 0.000 2.265 103 R HA 0.357 4.697 4.340 0.001 0.000 0.314 103 R C -0.839 175.195 176.300 -0.444 0.000 1.053 103 R CA -0.611 55.264 56.100 -0.375 0.000 0.931 103 R CB 0.497 30.667 30.300 -0.218 0.000 1.024 103 R HN 0.629 nan 8.270 nan 0.000 0.457 104 H N 2.509 121.559 119.070 -0.033 0.000 2.573 104 H HA 0.300 4.857 4.556 0.001 0.000 0.351 104 H C -1.253 173.990 175.328 -0.142 0.000 1.163 104 H CA -0.468 55.594 56.048 0.023 0.000 1.205 104 H CB 1.258 31.037 29.762 0.028 0.000 1.605 104 H HN 0.467 nan 8.280 nan 0.000 0.525 105 Y N 0.476 120.857 120.300 0.136 0.000 2.352 105 Y HA 0.386 4.937 4.550 0.001 0.000 0.339 105 Y C -0.032 175.856 175.900 -0.020 0.000 0.992 105 Y CA -0.625 57.495 58.100 0.034 0.000 1.100 105 Y CB 1.976 40.449 38.460 0.022 0.000 1.192 105 Y HN 0.564 nan 8.280 nan 0.000 0.458 106 T N 5.135 119.737 114.554 0.080 0.000 2.786 106 T HA 0.403 4.754 4.350 0.001 0.000 0.283 106 T C -0.991 173.718 174.700 0.015 0.000 0.992 106 T CA -0.597 61.525 62.100 0.036 0.000 0.954 106 T CB 0.553 69.428 68.868 0.011 0.000 0.934 106 T HN 0.154 nan 8.240 nan 0.000 0.440 107 L N 3.608 124.838 121.223 0.012 0.000 2.259 107 L HA 0.615 4.955 4.340 0.001 0.000 0.288 107 L C 0.502 177.360 176.870 -0.020 0.000 1.051 107 L CA -0.631 54.206 54.840 -0.005 0.000 0.824 107 L CB 0.160 42.256 42.059 0.063 0.000 1.206 107 L HN 0.790 nan 8.230 nan 0.000 0.429 108 A N 4.267 127.060 122.820 -0.046 0.000 2.309 108 A HA 0.724 5.045 4.320 0.001 0.000 0.298 108 A C -0.845 176.666 177.584 -0.122 0.000 1.165 108 A CA -0.356 51.641 52.037 -0.068 0.000 0.821 108 A CB 0.753 19.730 19.000 -0.039 0.000 1.102 108 A HN 0.545 nan 8.150 nan 0.000 0.500 109 L N 2.714 123.827 121.223 -0.183 0.000 2.439 109 L HA 0.618 4.959 4.340 0.001 0.000 0.270 109 L C -1.442 175.329 176.870 -0.165 0.000 0.972 109 L CA -0.504 54.182 54.840 -0.258 0.000 0.836 109 L CB 1.886 43.589 42.059 -0.594 0.000 1.255 109 L HN 0.641 nan 8.230 nan 0.000 0.404 110 L N 6.001 127.187 121.223 -0.063 0.000 2.298 110 L HA 0.624 4.964 4.340 0.001 0.000 0.284 110 L C -1.485 175.434 176.870 0.081 0.000 1.013 110 L CA -0.106 54.736 54.840 0.003 0.000 0.824 110 L CB 1.098 43.177 42.059 0.033 0.000 1.221 110 L HN 0.545 nan 8.230 nan 0.000 0.418 111 L N 4.488 125.779 121.223 0.114 0.000 2.307 111 L HA 0.672 5.012 4.340 0.001 0.000 0.284 111 L C -0.012 177.178 176.870 0.534 0.000 1.023 111 L CA -0.315 54.717 54.840 0.321 0.000 0.810 111 L CB 1.634 43.846 42.059 0.255 0.000 1.231 111 L HN 0.617 nan 8.230 nan 0.000 0.423 112 S N 2.158 118.122 115.700 0.441 0.000 2.570 112 S HA 0.432 4.902 4.470 0.001 0.000 0.286 112 S C -2.029 172.407 174.600 -0.274 0.000 1.099 112 S CA -1.032 57.246 58.200 0.130 0.000 0.913 112 S CB 2.372 65.614 63.200 0.071 0.000 1.085 112 S HN 0.348 nan 8.310 nan 0.000 0.480 113 P HA -0.046 nan 4.420 nan 0.000 0.216 113 P C 0.310 177.526 177.300 -0.140 0.000 1.150 113 P CA 1.382 63.912 63.100 -0.951 0.000 0.843 113 P CB 0.088 31.412 31.700 -0.626 0.000 0.787 114 F N -1.698 118.159 119.950 -0.155 0.000 2.668 114 F HA 0.392 4.919 4.527 0.001 0.000 0.301 114 F C 0.637 176.447 175.800 0.016 0.000 1.106 114 F CA 0.010 57.981 58.000 -0.047 0.000 1.289 114 F CB 0.430 39.345 39.000 -0.142 0.000 1.006 114 F HN -0.250 nan 8.300 nan 0.000 0.535 115 S N -0.124 115.711 115.700 0.225 0.000 2.542 115 S HA 0.590 5.061 4.470 0.001 0.000 0.276 115 S C -1.776 172.980 174.600 0.260 0.000 1.148 115 S CA -0.449 57.877 58.200 0.210 0.000 0.886 115 S CB 0.781 64.039 63.200 0.096 0.000 1.109 115 S HN 0.155 nan 8.310 nan 0.000 0.458 116 Y N -0.250 120.099 120.300 0.083 0.000 2.562 116 Y HA 0.813 5.364 4.550 0.001 0.000 0.345 116 Y C -0.796 175.085 175.900 -0.031 0.000 1.045 116 Y CA -0.885 57.209 58.100 -0.010 0.000 1.028 116 Y CB 1.274 39.671 38.460 -0.105 0.000 1.297 116 Y HN 0.397 nan 8.280 nan 0.000 0.463 117 T N 2.361 117.027 114.554 0.188 0.000 2.786 117 T HA 0.403 4.754 4.350 0.001 0.000 0.283 117 T C -0.765 174.000 174.700 0.109 0.000 0.992 117 T CA -0.622 61.536 62.100 0.097 0.000 0.954 117 T CB 1.101 69.998 68.868 0.048 0.000 0.934 117 T HN 0.836 nan 8.240 nan 0.000 0.440 118 T N 2.912 117.532 114.554 0.111 0.000 2.758 118 T HA 0.610 4.961 4.350 0.001 0.000 0.285 118 T C -0.448 174.269 174.700 0.028 0.000 0.981 118 T CA -0.299 61.835 62.100 0.056 0.000 0.965 118 T CB 0.445 69.377 68.868 0.107 0.000 0.927 118 T HN 0.521 nan 8.240 nan 0.000 0.448 119 T N 3.659 118.212 114.554 -0.002 0.000 2.907 119 T HA 0.798 5.148 4.350 0.001 0.000 0.292 119 T C -0.778 173.912 174.700 -0.016 0.000 1.043 119 T CA -0.723 61.376 62.100 -0.000 0.000 1.003 119 T CB 1.670 70.537 68.868 -0.001 0.000 1.084 119 T HN 0.899 nan 8.240 nan 0.000 0.483 120 A N 1.581 124.395 122.820 -0.010 0.000 2.355 120 A HA 0.798 5.118 4.320 0.001 0.000 0.317 120 A C -0.926 176.652 177.584 -0.010 0.000 1.094 120 A CA -0.640 51.386 52.037 -0.018 0.000 0.764 120 A CB 1.129 20.119 19.000 -0.018 0.000 1.230 120 A HN 0.648 nan 8.150 nan 0.000 0.448 121 V N 3.146 123.050 119.914 -0.017 0.000 2.409 121 V HA 0.387 4.507 4.120 0.001 0.000 0.291 121 V C 0.745 176.791 176.094 -0.080 0.000 1.020 121 V CA -0.068 62.213 62.300 -0.031 0.000 0.848 121 V CB 1.451 33.264 31.823 -0.017 0.000 0.990 121 V HN 1.111 nan 8.190 nan 0.000 0.430 122 V N 1.150 120.990 119.914 -0.123 0.000 3.427 122 V HA 0.512 4.632 4.120 0.001 0.000 0.305 122 V C 0.393 176.397 176.094 -0.151 0.000 1.412 122 V CA 0.233 62.384 62.300 -0.248 0.000 1.086 122 V CB 0.466 32.097 31.823 -0.319 0.000 0.964 122 V HN 0.685 nan 8.190 nan 0.000 0.439 123 S N 0.107 115.765 115.700 -0.069 0.000 2.533 123 S HA 0.461 4.931 4.470 0.001 0.000 0.271 123 S C 0.822 175.425 174.600 0.005 0.000 1.143 123 S CA 0.321 58.510 58.200 -0.018 0.000 0.891 123 S CB 2.080 65.264 63.200 -0.026 0.000 1.105 123 S HN 0.703 nan 8.310 nan 0.000 0.468 124 S N 1.950 117.668 115.700 0.028 0.000 2.515 124 S HA 0.144 4.615 4.470 0.001 0.000 0.231 124 S C 0.726 175.342 174.600 0.027 0.000 0.987 124 S CA 0.732 58.944 58.200 0.021 0.000 0.936 124 S CB -0.795 62.415 63.200 0.017 0.000 0.766 124 S HN 1.382 nan 8.310 nan 0.000 0.528 125 V N -1.600 118.334 119.914 0.034 0.000 2.962 125 V HA 0.558 4.679 4.120 0.001 0.000 0.313 125 V C -0.202 175.931 176.094 0.065 0.000 1.099 125 V CA -1.219 61.113 62.300 0.054 0.000 0.971 125 V CB 1.366 33.221 31.823 0.053 0.000 1.028 125 V HN 0.396 nan 8.190 nan 0.000 0.430 126 H N 1.816 120.889 119.070 0.004 0.000 2.607 126 H HA 0.705 5.261 4.556 0.001 0.000 0.367 126 H C -0.783 174.548 175.328 0.005 0.000 1.181 126 H CA 0.538 56.588 56.048 0.003 0.000 1.402 126 H CB 1.771 31.535 29.762 0.003 0.000 1.474 126 H HN 0.905 nan 8.280 nan 0.000 0.596 127 E N 0.000 119.905 120.200 -0.492 0.000 2.725 127 E HA 0.000 4.351 4.350 0.001 0.000 0.291 127 E CA 0.000 56.309 56.400 -0.152 0.000 0.976 127 E CB 0.000 29.664 29.700 -0.061 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440