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 1o7i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEEKVGNLKP NMESVNVTVR VLEASEARQI QTKNGVRTIS EAIVGDETGR DATA SEQUENCE VKLTLWGKHA GSIKEGQVVK IENAWTTAFK GQVQLNAGSK TKIAEASEDG DATA SEQUENCE FPESSQIPEN TPTAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 E N 2.577 122.793 120.200 0.027 0.000 2.338 2 E HA 0.416 4.751 4.350 -0.024 0.000 0.272 2 E C -0.715 175.902 176.600 0.028 0.000 1.029 2 E CA 0.048 56.464 56.400 0.027 0.000 0.872 2 E CB 1.090 30.805 29.700 0.026 0.000 1.015 2 E HN 0.502 nan 8.360 nan 0.000 0.417 3 E N 1.535 121.753 120.200 0.030 0.000 2.393 3 E HA 0.354 4.690 4.350 -0.024 0.000 0.273 3 E C -0.549 176.069 176.600 0.031 0.000 0.918 3 E CA -0.963 55.454 56.400 0.028 0.000 0.773 3 E CB 1.884 31.601 29.700 0.029 0.000 1.275 3 E HN 0.114 nan 8.360 nan 0.000 0.451 4 K N 1.020 121.436 120.400 0.027 0.000 2.110 4 K HA 0.304 4.610 4.320 -0.024 0.000 0.263 4 K C 1.159 177.774 176.600 0.025 0.000 0.975 4 K CA -0.562 55.742 56.287 0.027 0.000 0.895 4 K CB 1.695 34.205 32.500 0.017 0.000 1.060 4 K HN 0.185 nan 8.250 nan 0.000 0.448 5 V N 1.667 121.599 119.914 0.029 0.000 2.332 5 V HA -0.225 3.881 4.120 -0.024 0.000 0.248 5 V C 2.128 178.232 176.094 0.017 0.000 1.055 5 V CA 2.552 64.866 62.300 0.024 0.000 1.038 5 V CB -0.697 31.143 31.823 0.030 0.000 0.651 5 V HN 1.004 nan 8.190 nan 0.000 0.450 6 G N -0.480 108.328 108.800 0.014 0.000 2.470 6 G HA2 -0.292 3.654 3.960 -0.024 0.000 0.220 6 G HA3 -0.292 3.654 3.960 -0.024 0.000 0.220 6 G C 1.338 176.245 174.900 0.011 0.000 1.121 6 G CA 0.956 46.062 45.100 0.010 0.000 0.766 6 G HN 0.570 nan 8.290 nan 0.000 0.553 7 N N -0.491 118.218 118.700 0.014 0.000 2.412 7 N HA 0.119 4.844 4.740 -0.024 0.000 0.184 7 N C 0.773 176.295 175.510 0.020 0.000 1.101 7 N CA -0.244 52.816 53.050 0.015 0.000 0.881 7 N CB -0.136 38.360 38.487 0.016 0.000 0.969 7 N HN 0.194 nan 8.380 nan 0.000 0.459 8 L N 0.937 122.173 121.223 0.021 0.000 2.485 8 L HA 0.102 4.428 4.340 -0.024 0.000 0.275 8 L C 0.371 177.258 176.870 0.028 0.000 1.207 8 L CA 0.450 55.305 54.840 0.025 0.000 0.855 8 L CB 0.513 42.585 42.059 0.023 0.000 1.114 8 L HN 0.094 nan 8.230 nan 0.000 0.485 9 K N 2.870 123.291 120.400 0.035 0.000 2.400 9 K HA 0.525 4.831 4.320 -0.024 0.000 0.246 9 K C -2.552 174.079 176.600 0.052 0.000 0.995 9 K CA -1.922 54.388 56.287 0.039 0.000 0.840 9 K CB 1.652 34.172 32.500 0.035 0.000 1.293 9 K HN 0.218 nan 8.250 nan 0.000 0.445 10 P HA 0.051 nan 4.420 nan 0.000 0.271 10 P C -0.925 176.423 177.300 0.081 0.000 1.218 10 P CA 0.002 63.146 63.100 0.074 0.000 0.780 10 P CB 0.274 32.015 31.700 0.069 0.000 0.901 11 N N -0.435 118.331 118.700 0.110 0.000 2.754 11 N HA -0.171 4.555 4.740 -0.024 0.000 0.248 11 N C -0.661 174.908 175.510 0.098 0.000 1.093 11 N CA 0.830 53.947 53.050 0.111 0.000 0.699 11 N CB -1.906 36.626 38.487 0.075 0.000 1.016 11 N HN 0.538 nan 8.380 nan 0.000 0.552 12 M N 0.601 120.270 119.600 0.115 0.000 2.120 12 M HA 0.110 4.575 4.480 -0.024 0.000 0.354 12 M C 1.516 177.903 176.300 0.145 0.000 1.287 12 M CA -0.064 55.297 55.300 0.103 0.000 1.103 12 M CB 0.861 33.513 32.600 0.087 0.000 1.623 12 M HN -0.051 nan 8.290 nan 0.000 0.471 13 E N 0.900 121.161 120.200 0.102 0.000 2.158 13 E HA 0.001 4.337 4.350 -0.024 0.000 0.191 13 E C 0.199 176.872 176.600 0.121 0.000 0.982 13 E CA 0.606 57.059 56.400 0.089 0.000 0.823 13 E CB 0.437 30.149 29.700 0.021 0.000 0.766 13 E HN 0.555 nan 8.360 nan 0.000 0.468 14 S N 0.397 116.160 115.700 0.105 0.000 2.750 14 S HA 0.379 4.834 4.470 -0.024 0.000 0.276 14 S C -1.188 173.463 174.600 0.085 0.000 1.165 14 S CA -0.666 57.596 58.200 0.102 0.000 1.047 14 S CB 1.170 64.408 63.200 0.064 0.000 1.056 14 S HN 0.015 nan 8.310 nan 0.000 0.481 15 V N 4.027 123.996 119.914 0.091 0.000 2.709 15 V HA 0.782 4.887 4.120 -0.024 0.000 0.308 15 V C -1.696 174.426 176.094 0.046 0.000 1.062 15 V CA -0.728 61.609 62.300 0.062 0.000 0.901 15 V CB 2.179 34.036 31.823 0.056 0.000 1.003 15 V HN 0.801 nan 8.190 nan 0.000 0.425 16 N N 4.254 122.975 118.700 0.035 0.000 2.372 16 N HA 0.772 5.498 4.740 -0.024 0.000 0.285 16 N C -0.673 174.851 175.510 0.023 0.000 1.008 16 N CA -0.196 52.870 53.050 0.025 0.000 0.880 16 N CB 1.861 40.364 38.487 0.026 0.000 1.239 16 N HN 1.109 nan 8.380 nan 0.000 0.484 17 V N -1.126 118.797 119.914 0.015 0.000 3.049 17 V HA 0.749 4.854 4.120 -0.024 0.000 0.309 17 V C -0.348 175.757 176.094 0.018 0.000 1.148 17 V CA -0.676 61.639 62.300 0.024 0.000 0.990 17 V CB 2.013 33.848 31.823 0.020 0.000 1.039 17 V HN 0.476 nan 8.190 nan 0.000 0.430 18 T N 3.171 117.755 114.554 0.051 0.000 2.786 18 T HA 0.779 5.114 4.350 -0.024 0.000 0.283 18 T C -0.400 174.334 174.700 0.057 0.000 0.992 18 T CA -0.308 61.804 62.100 0.021 0.000 0.954 18 T CB 1.192 70.102 68.868 0.069 0.000 0.934 18 T HN 1.571 nan 8.240 nan 0.000 0.440 19 V N 1.453 121.295 119.914 -0.120 0.000 3.049 19 V HA 0.746 4.851 4.120 -0.024 0.000 0.309 19 V C -0.628 175.305 176.094 -0.269 0.000 1.148 19 V CA -1.581 60.689 62.300 -0.049 0.000 0.990 19 V CB 2.088 33.914 31.823 0.004 0.000 1.039 19 V HN 0.807 nan 8.190 nan 0.000 0.430 20 R N 1.783 122.234 120.500 -0.080 0.000 2.349 20 R HA 0.720 5.046 4.340 -0.024 0.000 0.299 20 R C -1.003 175.285 176.300 -0.019 0.000 1.027 20 R CA -0.492 55.565 56.100 -0.071 0.000 0.958 20 R CB 1.729 32.104 30.300 0.124 0.000 1.047 20 R HN 0.770 nan 8.270 nan 0.000 0.468 21 V N 7.355 127.244 119.914 -0.043 0.000 2.405 21 V HA 0.064 4.169 4.120 -0.024 0.000 0.264 21 V C 1.083 177.171 176.094 -0.010 0.000 1.048 21 V CA -0.010 62.273 62.300 -0.030 0.000 0.966 21 V CB 0.940 32.738 31.823 -0.043 0.000 1.015 21 V HN 0.846 nan 8.190 nan 0.000 0.477 22 L N 2.565 123.787 121.223 -0.002 0.000 2.298 22 L HA 0.348 4.673 4.340 -0.024 0.000 0.209 22 L C 1.029 177.896 176.870 -0.004 0.000 1.084 22 L CA 0.873 55.716 54.840 0.005 0.000 0.816 22 L CB 0.252 42.317 42.059 0.011 0.000 0.967 22 L HN 0.652 nan 8.230 nan 0.000 0.460 23 E N 0.004 120.196 120.200 -0.012 0.000 2.363 23 E HA 0.570 4.905 4.350 -0.024 0.000 0.281 23 E C -2.004 174.582 176.600 -0.025 0.000 0.953 23 E CA -0.402 55.988 56.400 -0.016 0.000 0.778 23 E CB 2.604 32.295 29.700 -0.015 0.000 1.220 23 E HN -0.083 nan 8.360 nan 0.000 0.431 24 A N 2.566 125.371 122.820 -0.026 0.000 2.414 24 A HA 0.599 4.905 4.320 -0.024 0.000 0.286 24 A C -0.812 176.752 177.584 -0.033 0.000 1.073 24 A CA -0.541 51.476 52.037 -0.033 0.000 0.727 24 A CB 1.353 20.334 19.000 -0.032 0.000 1.215 24 A HN 0.382 nan 8.150 nan 0.000 0.430 25 S N 1.135 116.811 115.700 -0.040 0.000 2.669 25 S HA 0.383 4.839 4.470 -0.024 0.000 0.270 25 S C 0.120 174.695 174.600 -0.042 0.000 1.225 25 S CA -0.705 57.472 58.200 -0.039 0.000 0.991 25 S CB 0.639 63.812 63.200 -0.045 0.000 0.987 25 S HN 0.735 nan 8.310 nan 0.000 0.552 26 E N 0.989 121.167 120.200 -0.036 0.000 2.398 26 E HA 0.271 4.606 4.350 -0.024 0.000 0.263 26 E C 0.159 176.732 176.600 -0.046 0.000 1.046 26 E CA -0.176 56.203 56.400 -0.035 0.000 0.908 26 E CB 0.664 30.348 29.700 -0.027 0.000 0.963 26 E HN 0.662 nan 8.360 nan 0.000 0.431 27 A N 3.645 126.439 122.820 -0.044 0.000 2.425 27 A HA 0.291 4.597 4.320 -0.024 0.000 0.242 27 A C 0.454 178.008 177.584 -0.049 0.000 1.077 27 A CA 0.120 52.125 52.037 -0.053 0.000 0.781 27 A CB 0.334 19.310 19.000 -0.039 0.000 1.020 27 A HN 0.724 nan 8.150 nan 0.000 0.494 28 R N 0.815 121.277 120.500 -0.062 0.000 2.716 28 R HA 0.462 4.788 4.340 -0.024 0.000 0.271 28 R C -1.430 174.838 176.300 -0.054 0.000 1.028 28 R CA -0.876 55.193 56.100 -0.052 0.000 0.883 28 R CB 0.896 31.163 30.300 -0.055 0.000 1.250 28 R HN 0.704 nan 8.270 nan 0.000 0.465 29 Q N 1.444 121.224 119.800 -0.034 0.000 2.259 29 Q HA 0.519 4.844 4.340 -0.024 0.000 0.249 29 Q C -0.135 175.850 176.000 -0.026 0.000 0.914 29 Q CA -0.672 55.119 55.803 -0.020 0.000 0.904 29 Q CB 1.757 30.494 28.738 -0.002 0.000 1.213 29 Q HN 0.556 nan 8.270 nan 0.000 0.428 30 I N -1.954 118.609 120.570 -0.012 0.000 2.730 30 I HA 0.391 4.546 4.170 -0.024 0.000 0.298 30 I C -0.824 175.319 176.117 0.043 0.000 1.089 30 I CA -1.264 60.034 61.300 -0.002 0.000 1.041 30 I CB 1.979 39.955 38.000 -0.041 0.000 1.235 30 I HN 0.431 nan 8.210 nan 0.000 0.423 31 Q N 3.221 123.045 119.800 0.040 0.000 2.288 31 Q HA 0.464 4.789 4.340 -0.024 0.000 0.254 31 Q C -0.213 175.831 176.000 0.073 0.000 0.932 31 Q CA -0.365 55.468 55.803 0.051 0.000 0.902 31 Q CB 1.579 30.339 28.738 0.036 0.000 1.203 31 Q HN 0.839 nan 8.270 nan 0.000 0.415 32 T N -1.949 112.651 114.554 0.077 0.000 2.901 32 T HA 0.297 4.632 4.350 -0.024 0.000 0.293 32 T C 0.534 175.260 174.700 0.044 0.000 1.084 32 T CA -0.943 61.202 62.100 0.075 0.000 1.008 32 T CB 1.523 70.451 68.868 0.099 0.000 1.170 32 T HN 0.473 nan 8.240 nan 0.000 0.509 33 K N 0.829 121.247 120.400 0.031 0.000 2.211 33 K HA 0.019 4.324 4.320 -0.024 0.000 0.204 33 K C 1.359 177.965 176.600 0.010 0.000 1.047 33 K CA 1.649 57.947 56.287 0.018 0.000 0.935 33 K CB -0.380 32.126 32.500 0.011 0.000 0.728 33 K HN 0.588 nan 8.250 nan 0.000 0.452 34 N N -0.148 118.556 118.700 0.007 0.000 2.336 34 N HA 0.155 4.880 4.740 -0.024 0.000 0.189 34 N C 0.044 175.561 175.510 0.012 0.000 1.113 34 N CA 0.861 53.911 53.050 0.000 0.000 0.858 34 N CB 1.086 39.562 38.487 -0.018 0.000 0.970 34 N HN 0.325 nan 8.380 nan 0.000 0.471 35 G N -0.564 108.251 108.800 0.026 0.000 2.347 35 G HA2 -0.076 3.870 3.960 -0.024 0.000 0.477 35 G HA3 -0.076 3.870 3.960 -0.024 0.000 0.477 35 G C -1.223 173.708 174.900 0.052 0.000 1.349 35 G CA -0.937 44.182 45.100 0.033 0.000 1.000 35 G HN -0.070 nan 8.290 nan 0.000 0.605 36 V N 1.750 121.693 119.914 0.049 0.000 2.614 36 V HA 0.597 4.702 4.120 -0.024 0.000 0.291 36 V C 0.427 176.570 176.094 0.082 0.000 1.049 36 V CA -0.182 62.154 62.300 0.060 0.000 1.038 36 V CB 1.152 32.999 31.823 0.040 0.000 0.980 36 V HN 0.736 nan 8.190 nan 0.000 0.481 37 R N 2.164 122.733 120.500 0.115 0.000 2.807 37 R HA 0.541 4.866 4.340 -0.024 0.000 0.276 37 R C -0.648 175.714 176.300 0.103 0.000 0.979 37 R CA -0.696 55.503 56.100 0.164 0.000 0.928 37 R CB 1.933 32.439 30.300 0.343 0.000 1.191 37 R HN 0.638 nan 8.270 nan 0.000 0.471 38 T N 3.301 117.910 114.554 0.092 0.000 2.806 38 T HA 0.588 4.923 4.350 -0.024 0.000 0.290 38 T C 0.574 175.255 174.700 -0.032 0.000 0.966 38 T CA -0.474 61.639 62.100 0.021 0.000 1.060 38 T CB 0.363 69.246 68.868 0.026 0.000 0.927 38 T HN 0.546 nan 8.240 nan 0.000 0.485 39 I N -0.204 120.279 120.570 -0.145 0.000 3.074 39 I HA 0.905 5.060 4.170 -0.024 0.000 0.310 39 I C -0.376 175.616 176.117 -0.209 0.000 1.153 39 I CA -1.077 60.048 61.300 -0.292 0.000 0.993 39 I CB 2.586 40.219 38.000 -0.611 0.000 1.237 39 I HN 0.619 nan 8.210 nan 0.000 0.443 40 S N 1.485 117.055 115.700 -0.217 0.000 2.632 40 S HA 0.643 5.098 4.470 -0.024 0.000 0.289 40 S C -1.085 173.400 174.600 -0.192 0.000 1.115 40 S CA -0.804 57.298 58.200 -0.163 0.000 0.889 40 S CB 2.217 65.358 63.200 -0.098 0.000 1.116 40 S HN 0.726 nan 8.310 nan 0.000 0.486 41 E N 0.236 120.349 120.200 -0.145 0.000 2.212 41 E HA 0.759 5.094 4.350 -0.024 0.000 0.268 41 E C -0.623 175.923 176.600 -0.090 0.000 0.902 41 E CA -0.904 55.416 56.400 -0.132 0.000 0.779 41 E CB 2.146 31.778 29.700 -0.114 0.000 1.172 41 E HN 0.899 nan 8.360 nan 0.000 0.409 42 A N 2.515 125.285 122.820 -0.083 0.000 2.515 42 A HA 0.729 5.035 4.320 -0.024 0.000 0.296 42 A C -0.886 176.669 177.584 -0.049 0.000 1.094 42 A CA -0.721 51.279 52.037 -0.060 0.000 0.718 42 A CB 1.084 20.047 19.000 -0.061 0.000 1.307 42 A HN 0.529 nan 8.150 nan 0.000 0.408 43 I N 1.676 122.225 120.570 -0.034 0.000 2.354 43 I HA 0.537 4.692 4.170 -0.024 0.000 0.292 43 I C -0.383 175.724 176.117 -0.017 0.000 0.989 43 I CA -0.903 60.384 61.300 -0.022 0.000 1.188 43 I CB 1.595 39.588 38.000 -0.012 0.000 1.342 43 I HN 0.562 nan 8.210 nan 0.000 0.457 44 V N 2.525 122.431 119.914 -0.013 0.000 2.962 44 V HA 1.083 5.189 4.120 -0.024 0.000 0.313 44 V C -0.274 175.833 176.094 0.023 0.000 1.099 44 V CA -0.330 61.968 62.300 -0.003 0.000 0.971 44 V CB 1.674 33.483 31.823 -0.024 0.000 1.028 44 V HN 0.875 nan 8.190 nan 0.000 0.430 45 G N 2.039 110.876 108.800 0.060 0.000 2.649 45 G HA2 0.749 4.695 3.960 -0.024 0.000 0.290 45 G HA3 0.749 4.695 3.960 -0.024 0.000 0.290 45 G C -1.929 173.075 174.900 0.174 0.000 1.426 45 G CA 0.038 45.189 45.100 0.085 0.000 0.794 45 G HN 1.231 nan 8.290 nan 0.000 0.483 46 D N -2.471 118.004 120.400 0.124 0.000 2.837 46 D HA 0.307 4.932 4.640 -0.024 0.000 0.294 46 D C 1.120 177.395 176.300 -0.041 0.000 1.158 46 D CA -0.314 53.745 54.000 0.097 0.000 1.073 46 D CB 0.420 41.305 40.800 0.141 0.000 1.419 46 D HN 0.428 nan 8.370 nan 0.000 0.584 47 E N -0.477 119.640 120.200 -0.139 0.000 2.409 47 E HA -0.147 4.188 4.350 -0.024 0.000 0.198 47 E C 1.039 177.603 176.600 -0.060 0.000 1.024 47 E CA 1.679 58.005 56.400 -0.123 0.000 0.861 47 E CB -0.731 28.872 29.700 -0.162 0.000 0.788 47 E HN 0.577 nan 8.360 nan 0.000 0.521 48 T N -3.450 111.083 114.554 -0.034 0.000 3.022 48 T HA 0.488 4.824 4.350 -0.024 0.000 0.250 48 T C 0.766 175.463 174.700 -0.006 0.000 1.060 48 T CA 0.250 62.340 62.100 -0.017 0.000 1.013 48 T CB 0.748 69.610 68.868 -0.009 0.000 0.982 48 T HN 0.364 nan 8.240 nan 0.000 0.508 49 G N 1.158 109.959 108.800 0.001 0.000 2.341 49 G HA2 0.454 4.399 3.960 -0.024 0.000 0.293 49 G HA3 0.454 4.399 3.960 -0.024 0.000 0.293 49 G C -1.866 173.044 174.900 0.017 0.000 1.298 49 G CA -0.866 44.238 45.100 0.007 0.000 0.868 49 G HN 0.626 nan 8.290 nan 0.000 0.540 50 R N -1.723 118.785 120.500 0.014 0.000 2.867 50 R HA 0.913 5.239 4.340 -0.024 0.000 0.268 50 R C -1.652 174.654 176.300 0.010 0.000 1.014 50 R CA -1.036 55.074 56.100 0.016 0.000 0.946 50 R CB 2.359 32.668 30.300 0.015 0.000 1.208 50 R HN 1.303 nan 8.270 nan 0.000 0.477 51 V N 0.400 120.317 119.914 0.005 0.000 3.120 51 V HA 0.337 4.443 4.120 -0.024 0.000 0.303 51 V C -1.267 174.821 176.094 -0.011 0.000 1.238 51 V CA -1.055 61.245 62.300 -0.000 0.000 1.008 51 V CB 2.507 34.329 31.823 -0.002 0.000 1.064 51 V HN 0.846 nan 8.190 nan 0.000 0.434 52 K N 3.765 124.159 120.400 -0.010 0.000 2.339 52 K HA 0.451 4.757 4.320 -0.024 0.000 0.286 52 K C -1.024 175.545 176.600 -0.051 0.000 1.050 52 K CA -0.390 55.882 56.287 -0.024 0.000 0.956 52 K CB 0.911 33.408 32.500 -0.006 0.000 0.990 52 K HN 0.523 nan 8.250 nan 0.000 0.475 53 L N 4.249 125.427 121.223 -0.074 0.000 2.287 53 L HA 0.337 4.662 4.340 -0.024 0.000 0.287 53 L C -0.934 175.846 176.870 -0.150 0.000 1.022 53 L CA 0.224 54.998 54.840 -0.111 0.000 0.814 53 L CB 1.733 43.730 42.059 -0.104 0.000 1.217 53 L HN 0.548 nan 8.230 nan 0.000 0.420 54 T N 6.610 121.045 114.554 -0.198 0.000 2.749 54 T HA 0.520 4.856 4.350 -0.024 0.000 0.287 54 T C -0.245 174.254 174.700 -0.334 0.000 0.970 54 T CA -0.129 61.775 62.100 -0.327 0.000 0.980 54 T CB 0.392 69.007 68.868 -0.422 0.000 0.924 54 T HN 0.378 nan 8.240 nan 0.000 0.456 55 L N 4.134 125.174 121.223 -0.304 0.000 2.255 55 L HA 0.463 4.789 4.340 -0.024 0.000 0.289 55 L C -0.509 176.280 176.870 -0.134 0.000 1.046 55 L CA -0.528 54.235 54.840 -0.129 0.000 0.816 55 L CB 0.348 42.374 42.059 -0.054 0.000 1.197 55 L HN 0.621 nan 8.230 nan 0.000 0.427 56 W N 2.798 124.135 121.300 0.061 0.000 2.448 56 W HA 0.643 5.294 4.660 -0.015 0.000 0.339 56 W C 1.206 177.784 176.519 0.098 0.000 1.124 56 W CA 0.646 58.042 57.345 0.086 0.000 1.262 56 W CB 1.072 30.615 29.460 0.138 0.000 1.251 56 W HN 0.783 nan 8.180 nan 0.000 0.597 57 G N 1.936 110.917 108.800 0.302 0.000 2.622 57 G HA2 -0.479 3.466 3.960 -0.024 0.000 0.307 57 G HA3 -0.479 3.466 3.960 -0.024 0.000 0.307 57 G C 1.303 176.240 174.900 0.062 0.000 1.226 57 G CA 1.102 46.301 45.100 0.165 0.000 0.997 57 G HN 0.748 nan 8.290 nan 0.000 0.551 58 K N 0.036 120.416 120.400 -0.034 0.000 2.281 58 K HA -0.135 4.170 4.320 -0.024 0.000 0.203 58 K C 1.839 178.351 176.600 -0.146 0.000 1.046 58 K CA 2.140 58.349 56.287 -0.130 0.000 0.938 58 K CB -0.275 32.095 32.500 -0.217 0.000 0.737 58 K HN 0.685 nan 8.250 nan 0.000 0.458 59 H N 0.810 119.916 119.070 0.059 0.000 2.535 59 H HA 0.225 4.766 4.556 -0.025 0.000 0.273 59 H C 0.507 175.835 175.328 0.001 0.000 0.983 59 H CA 0.540 56.607 56.048 0.033 0.000 1.238 59 H CB -0.026 29.763 29.762 0.046 0.000 1.412 59 H HN 0.328 nan 8.280 nan 0.000 0.562 60 A N 0.746 123.619 122.820 0.088 0.000 2.548 60 A HA 0.351 4.657 4.320 -0.024 0.000 0.247 60 A C 1.510 179.097 177.584 0.005 0.000 1.067 60 A CA 0.776 52.821 52.037 0.014 0.000 0.757 60 A CB -0.483 18.510 19.000 -0.012 0.000 0.996 60 A HN 0.560 nan 8.150 nan 0.000 0.504 61 G N 1.662 110.454 108.800 -0.013 0.000 2.155 61 G HA2 -0.271 3.674 3.960 -0.024 0.000 0.257 61 G HA3 -0.271 3.674 3.960 -0.024 0.000 0.257 61 G C 1.000 175.900 174.900 -0.001 0.000 0.983 61 G CA 1.230 46.322 45.100 -0.014 0.000 0.676 61 G HN 2.088 nan 8.290 nan 0.000 0.528 62 S N -0.817 114.893 115.700 0.017 0.000 2.524 62 S HA 0.520 4.976 4.470 -0.024 0.000 0.216 62 S C 1.100 175.708 174.600 0.014 0.000 0.987 62 S CA 0.523 58.740 58.200 0.029 0.000 0.909 62 S CB -0.043 63.203 63.200 0.075 0.000 0.781 62 S HN 1.492 nan 8.310 nan 0.000 0.521 63 I N -2.038 118.531 120.570 -0.002 0.000 2.957 63 I HA 0.729 4.884 4.170 -0.024 0.000 0.310 63 I C -1.092 175.012 176.117 -0.021 0.000 1.063 63 I CA -1.343 59.947 61.300 -0.016 0.000 1.033 63 I CB 2.086 40.069 38.000 -0.030 0.000 1.230 63 I HN -0.214 nan 8.210 nan 0.000 0.447 64 K N 1.922 122.308 120.400 -0.024 0.000 2.426 64 K HA 0.322 4.627 4.320 -0.024 0.000 0.251 64 K C -1.053 175.532 176.600 -0.025 0.000 0.941 64 K CA -0.782 55.491 56.287 -0.022 0.000 0.808 64 K CB 2.429 34.918 32.500 -0.018 0.000 1.265 64 K HN 0.673 nan 8.250 nan 0.000 0.432 65 E N 0.336 120.524 120.200 -0.020 0.000 2.529 65 E HA -0.047 4.289 4.350 -0.024 0.000 0.259 65 E C 0.626 177.216 176.600 -0.015 0.000 0.966 65 E CA 1.537 57.927 56.400 -0.017 0.000 0.937 65 E CB 0.133 29.826 29.700 -0.012 0.000 0.923 65 E HN 0.765 nan 8.360 nan 0.000 0.468 66 G N 3.310 112.101 108.800 -0.014 0.000 2.258 66 G HA2 -0.301 3.645 3.960 -0.024 0.000 0.233 66 G HA3 -0.301 3.645 3.960 -0.024 0.000 0.233 66 G C 0.106 174.989 174.900 -0.029 0.000 1.006 66 G CA 0.197 45.289 45.100 -0.012 0.000 0.620 66 G HN 0.594 nan 8.290 nan 0.000 0.511 67 Q N 0.182 119.955 119.800 -0.044 0.000 2.392 67 Q HA 0.488 4.814 4.340 -0.024 0.000 0.262 67 Q C -0.101 175.827 176.000 -0.119 0.000 1.003 67 Q CA 0.127 55.889 55.803 -0.068 0.000 0.888 67 Q CB 1.821 30.523 28.738 -0.060 0.000 1.260 67 Q HN 0.230 nan 8.270 nan 0.000 0.435 68 V N 3.092 122.904 119.914 -0.170 0.000 2.384 68 V HA 0.407 4.512 4.120 -0.024 0.000 0.287 68 V C -0.256 175.693 176.094 -0.241 0.000 1.020 68 V CA -0.611 61.499 62.300 -0.316 0.000 0.850 68 V CB 1.291 32.847 31.823 -0.446 0.000 0.987 68 V HN 0.581 nan 8.190 nan 0.000 0.436 69 V N 2.169 121.944 119.914 -0.233 0.000 2.823 69 V HA 0.789 4.894 4.120 -0.024 0.000 0.312 69 V C -0.638 175.372 176.094 -0.140 0.000 1.072 69 V CA -1.283 60.928 62.300 -0.149 0.000 0.937 69 V CB 2.007 33.766 31.823 -0.107 0.000 1.013 69 V HN 0.704 nan 8.190 nan 0.000 0.430 70 K N 3.608 123.952 120.400 -0.092 0.000 2.234 70 K HA 0.668 4.974 4.320 -0.024 0.000 0.277 70 K C -1.000 175.571 176.600 -0.048 0.000 1.038 70 K CA -0.425 55.827 56.287 -0.058 0.000 0.888 70 K CB 0.682 33.161 32.500 -0.035 0.000 1.091 70 K HN 0.808 nan 8.250 nan 0.000 0.467 71 I N 4.031 124.574 120.570 -0.043 0.000 2.378 71 I HA 0.303 4.458 4.170 -0.024 0.000 0.291 71 I C -0.231 175.875 176.117 -0.018 0.000 0.992 71 I CA -0.681 60.590 61.300 -0.049 0.000 1.154 71 I CB 1.763 39.721 38.000 -0.070 0.000 1.315 71 I HN 0.559 nan 8.210 nan 0.000 0.448 72 E N 4.641 124.838 120.200 -0.005 0.000 2.222 72 E HA 0.282 4.618 4.350 -0.024 0.000 0.267 72 E C -0.402 176.223 176.600 0.043 0.000 0.884 72 E CA -0.757 55.655 56.400 0.020 0.000 0.764 72 E CB 1.489 31.204 29.700 0.024 0.000 1.169 72 E HN 0.560 nan 8.360 nan 0.000 0.413 73 N N 1.023 119.760 118.700 0.060 0.000 2.758 73 N HA -0.211 4.514 4.740 -0.024 0.000 0.248 73 N C -1.106 174.495 175.510 0.152 0.000 1.076 73 N CA 0.777 53.885 53.050 0.097 0.000 0.696 73 N CB -0.852 37.689 38.487 0.090 0.000 0.979 73 N HN 0.625 nan 8.380 nan 0.000 0.550 74 A N -0.347 122.542 122.820 0.114 0.000 2.267 74 A HA 0.614 4.919 4.320 -0.024 0.000 0.271 74 A C 0.331 178.071 177.584 0.260 0.000 1.131 74 A CA 0.413 52.519 52.037 0.115 0.000 0.818 74 A CB 0.273 19.258 19.000 -0.025 0.000 1.118 74 A HN 0.686 nan 8.150 nan 0.000 0.501 75 W N -1.082 120.233 121.300 0.025 0.000 3.083 75 W HA 0.645 5.299 4.660 -0.010 0.000 0.333 75 W C -0.553 175.990 176.519 0.039 0.000 1.217 75 W CA -0.127 57.231 57.345 0.022 0.000 1.170 75 W CB 0.615 30.078 29.460 0.004 0.000 1.437 75 W HN 0.875 nan 8.180 nan 0.000 0.557 76 T N -0.070 114.592 114.554 0.180 0.000 2.912 76 T HA 0.848 5.184 4.350 -0.024 0.000 0.288 76 T C -0.179 174.639 174.700 0.196 0.000 1.030 76 T CA -0.095 62.050 62.100 0.075 0.000 1.020 76 T CB 1.583 70.490 68.868 0.067 0.000 1.056 76 T HN 0.932 nan 8.240 nan 0.000 0.480 77 T N -1.306 113.328 114.554 0.134 0.000 2.831 77 T HA 0.833 5.169 4.350 -0.024 0.000 0.287 77 T C -0.522 174.260 174.700 0.136 0.000 1.070 77 T CA -0.961 61.242 62.100 0.171 0.000 1.010 77 T CB 1.307 70.299 68.868 0.206 0.000 1.264 77 T HN 1.167 nan 8.240 nan 0.000 0.532 78 A N 0.628 123.539 122.820 0.150 0.000 2.337 78 A HA 0.840 5.146 4.320 -0.024 0.000 0.329 78 A C -1.377 176.359 177.584 0.254 0.000 1.146 78 A CA -0.743 51.385 52.037 0.152 0.000 0.800 78 A CB 0.712 19.777 19.000 0.108 0.000 1.220 78 A HN 0.932 nan 8.150 nan 0.000 0.472 79 F N 1.523 121.498 119.950 0.041 0.000 2.605 79 F HA 0.433 4.946 4.527 -0.023 0.000 0.320 79 F C 0.252 176.067 175.800 0.025 0.000 1.159 79 F CA -0.746 57.278 58.000 0.039 0.000 0.999 79 F CB 1.469 40.497 39.000 0.046 0.000 1.258 79 F HN 0.799 nan 8.300 nan 0.000 0.464 80 K N 4.447 124.531 120.400 -0.526 0.000 3.077 80 K HA -0.185 4.120 4.320 -0.024 0.000 0.264 80 K C 0.871 177.354 176.600 -0.195 0.000 1.008 80 K CA 1.017 57.026 56.287 -0.462 0.000 0.740 80 K CB -1.622 30.448 32.500 -0.717 0.000 1.273 80 K HN 1.566 nan 8.250 nan 0.000 0.477 81 G N -0.512 108.228 108.800 -0.101 0.000 2.176 81 G HA2 -0.325 3.621 3.960 -0.024 0.000 0.253 81 G HA3 -0.325 3.621 3.960 -0.024 0.000 0.253 81 G C -0.131 174.759 174.900 -0.016 0.000 0.979 81 G CA 0.576 45.647 45.100 -0.047 0.000 0.641 81 G HN 0.409 nan 8.290 nan 0.000 0.530 82 Q N -0.293 119.506 119.800 -0.001 0.000 2.365 82 Q HA 0.608 4.934 4.340 -0.024 0.000 0.269 82 Q C 0.029 176.064 176.000 0.058 0.000 1.061 82 Q CA -0.948 54.870 55.803 0.025 0.000 0.816 82 Q CB 2.944 31.698 28.738 0.027 0.000 1.325 82 Q HN 0.143 nan 8.270 nan 0.000 0.446 83 V N 2.980 122.922 119.914 0.048 0.000 2.637 83 V HA 0.017 4.122 4.120 -0.024 0.000 0.296 83 V C -0.050 176.075 176.094 0.051 0.000 1.046 83 V CA 0.011 62.343 62.300 0.054 0.000 1.066 83 V CB 0.816 32.663 31.823 0.040 0.000 0.968 83 V HN 0.639 nan 8.190 nan 0.000 0.483 84 Q N 3.518 123.351 119.800 0.055 0.000 2.316 84 Q HA 0.527 4.852 4.340 -0.024 0.000 0.264 84 Q C -0.799 175.177 176.000 -0.039 0.000 0.987 84 Q CA -0.877 54.941 55.803 0.025 0.000 0.852 84 Q CB 2.541 31.314 28.738 0.058 0.000 1.287 84 Q HN 0.587 nan 8.270 nan 0.000 0.448 85 L N 2.660 123.836 121.223 -0.079 0.000 2.357 85 L HA 0.447 4.772 4.340 -0.024 0.000 0.273 85 L C -0.645 176.071 176.870 -0.257 0.000 1.080 85 L CA 0.146 54.897 54.840 -0.148 0.000 0.803 85 L CB 0.838 42.834 42.059 -0.104 0.000 1.174 85 L HN 0.511 nan 8.230 nan 0.000 0.443 86 N N 3.263 121.681 118.700 -0.468 0.000 2.310 86 N HA 0.669 5.395 4.740 -0.024 0.000 0.292 86 N C -1.619 173.486 175.510 -0.676 0.000 1.049 86 N CA -0.547 52.080 53.050 -0.704 0.000 0.849 86 N CB 2.129 39.651 38.487 -1.608 0.000 1.532 86 N HN 0.674 nan 8.380 nan 0.000 0.479 87 A N 0.945 123.580 122.820 -0.308 0.000 2.330 87 A HA 0.858 5.163 4.320 -0.024 0.000 0.313 87 A C 0.098 177.834 177.584 0.252 0.000 1.124 87 A CA -0.460 51.509 52.037 -0.113 0.000 0.774 87 A CB 1.230 20.075 19.000 -0.257 0.000 1.198 87 A HN 0.689 nan 8.150 nan 0.000 0.465 88 G N -0.172 108.913 108.800 0.475 0.000 3.243 88 G HA2 0.476 4.421 3.960 -0.024 0.000 0.248 88 G HA3 0.476 4.421 3.960 -0.024 0.000 0.248 88 G C 1.097 176.265 174.900 0.447 0.000 1.267 88 G CA 0.461 45.913 45.100 0.586 0.000 0.906 88 G HN 1.305 nan 8.290 nan 0.000 0.592 89 S N -0.593 115.263 115.700 0.261 0.000 2.419 89 S HA -0.067 4.388 4.470 -0.024 0.000 0.233 89 S C 1.477 176.162 174.600 0.141 0.000 1.016 89 S CA 1.509 59.792 58.200 0.139 0.000 0.974 89 S CB -0.147 63.089 63.200 0.060 0.000 0.786 89 S HN 0.458 nan 8.310 nan 0.000 0.492 90 K N 1.065 121.561 120.400 0.159 0.000 2.358 90 K HA 0.184 4.489 4.320 -0.024 0.000 0.197 90 K C -0.233 176.467 176.600 0.167 0.000 1.025 90 K CA 0.050 56.413 56.287 0.126 0.000 1.104 90 K CB 0.447 32.987 32.500 0.066 0.000 0.855 90 K HN 0.291 nan 8.250 nan 0.000 0.531 91 T N 2.136 116.839 114.554 0.247 0.000 2.889 91 T HA 0.208 4.544 4.350 -0.024 0.000 0.291 91 T C -0.115 174.694 174.700 0.182 0.000 0.995 91 T CA -0.181 62.028 62.100 0.182 0.000 1.092 91 T CB 1.246 70.183 68.868 0.115 0.000 0.954 91 T HN -0.020 nan 8.240 nan 0.000 0.506 92 K N 2.595 123.046 120.400 0.085 0.000 2.244 92 K HA 0.603 4.908 4.320 -0.024 0.000 0.260 92 K C -0.744 175.859 176.600 0.006 0.000 0.951 92 K CA -0.565 55.771 56.287 0.082 0.000 0.826 92 K CB 1.692 34.230 32.500 0.063 0.000 1.108 92 K HN 0.491 nan 8.250 nan 0.000 0.433 93 I N 2.244 122.826 120.570 0.020 0.000 2.436 93 I HA 0.471 4.627 4.170 -0.024 0.000 0.289 93 I C -0.651 175.470 176.117 0.006 0.000 1.010 93 I CA -0.731 60.552 61.300 -0.028 0.000 1.098 93 I CB 1.955 39.905 38.000 -0.084 0.000 1.266 93 I HN 0.642 nan 8.210 nan 0.000 0.434 94 A N 4.790 127.601 122.820 -0.015 0.000 2.435 94 A HA 0.724 5.029 4.320 -0.024 0.000 0.304 94 A C -0.734 176.830 177.584 -0.034 0.000 1.064 94 A CA -0.692 51.338 52.037 -0.012 0.000 0.727 94 A CB 1.338 20.334 19.000 -0.007 0.000 1.284 94 A HN 0.552 nan 8.150 nan 0.000 0.415 95 E N 0.525 120.705 120.200 -0.032 0.000 2.414 95 E HA 0.429 4.765 4.350 -0.024 0.000 0.263 95 E C 0.393 176.961 176.600 -0.054 0.000 1.000 95 E CA 0.589 56.959 56.400 -0.049 0.000 0.914 95 E CB 0.982 30.660 29.700 -0.037 0.000 0.948 95 E HN 0.800 nan 8.360 nan 0.000 0.444 96 A N 2.158 124.927 122.820 -0.084 0.000 2.312 96 A HA 0.507 4.813 4.320 -0.024 0.000 0.310 96 A C -0.095 177.448 177.584 -0.069 0.000 1.139 96 A CA -0.555 51.433 52.037 -0.081 0.000 0.886 96 A CB 1.280 20.204 19.000 -0.127 0.000 1.350 96 A HN 0.427 nan 8.150 nan 0.000 0.479 97 S N -0.836 114.843 115.700 -0.035 0.000 2.455 97 S HA 0.116 4.572 4.470 -0.024 0.000 0.278 97 S C 0.783 175.394 174.600 0.019 0.000 1.216 97 S CA 0.082 58.283 58.200 0.001 0.000 1.055 97 S CB 0.291 63.510 63.200 0.030 0.000 0.939 97 S HN 0.704 nan 8.310 nan 0.000 0.494 98 E N 3.278 123.490 120.200 0.020 0.000 2.435 98 E HA -0.041 4.294 4.350 -0.024 0.000 0.195 98 E C -0.353 176.315 176.600 0.112 0.000 1.029 98 E CA 0.046 56.482 56.400 0.061 0.000 0.865 98 E CB 0.075 29.791 29.700 0.028 0.000 0.833 98 E HN 0.717 nan 8.360 nan 0.000 0.510 99 D N 1.127 121.575 120.400 0.081 0.000 2.497 99 D HA -0.078 4.548 4.640 -0.024 0.000 0.285 99 D C 0.732 177.081 176.300 0.081 0.000 1.452 99 D CA 1.148 55.188 54.000 0.068 0.000 1.132 99 D CB 0.116 40.945 40.800 0.049 0.000 1.132 99 D HN 0.520 nan 8.370 nan 0.000 0.555 100 G N 2.974 111.818 108.800 0.074 0.000 2.162 100 G HA2 -0.336 3.610 3.960 -0.024 0.000 0.260 100 G HA3 -0.336 3.610 3.960 -0.024 0.000 0.260 100 G C 0.320 175.256 174.900 0.060 0.000 0.976 100 G CA -0.310 44.821 45.100 0.052 0.000 0.655 100 G HN 0.526 nan 8.290 nan 0.000 0.533 101 F N 3.623 123.571 119.950 -0.002 0.000 2.578 101 F HA 0.422 4.935 4.527 -0.024 0.000 0.376 101 F C -0.607 175.191 175.800 -0.004 0.000 1.085 101 F CA -1.177 56.822 58.000 -0.003 0.000 1.260 101 F CB 0.538 39.535 39.000 -0.004 0.000 1.095 101 F HN 0.053 nan 8.300 nan 0.000 0.573 102 P HA -0.040 nan 4.420 nan 0.000 0.265 102 P C -0.932 176.421 177.300 0.089 0.000 1.187 102 P CA 0.247 63.281 63.100 -0.111 0.000 0.766 102 P CB 0.564 32.124 31.700 -0.234 0.000 0.820 103 E N 0.595 120.830 120.200 0.058 0.000 2.322 103 E HA 0.085 4.421 4.350 -0.024 0.000 0.257 103 E C 1.555 178.185 176.600 0.049 0.000 1.155 103 E CA -0.355 56.087 56.400 0.070 0.000 0.936 103 E CB 0.429 30.155 29.700 0.044 0.000 1.130 103 E HN 0.446 nan 8.360 nan 0.000 0.465 104 S N 0.083 115.810 115.700 0.045 0.000 2.387 104 S HA -0.235 4.220 4.470 -0.024 0.000 0.230 104 S C 1.868 176.478 174.600 0.017 0.000 1.035 104 S CA 1.726 59.946 58.200 0.033 0.000 1.014 104 S CB -0.544 62.671 63.200 0.025 0.000 0.836 104 S HN 0.514 nan 8.310 nan 0.000 0.466 105 S N 0.630 116.337 115.700 0.012 0.000 2.474 105 S HA 0.027 4.483 4.470 -0.024 0.000 0.235 105 S C 1.489 176.087 174.600 -0.003 0.000 0.997 105 S CA 0.641 58.843 58.200 0.004 0.000 0.949 105 S CB -0.353 62.849 63.200 0.003 0.000 0.766 105 S HN 0.527 nan 8.310 nan 0.000 0.517 106 Q N 0.254 120.050 119.800 -0.007 0.000 2.247 106 Q HA 0.498 4.823 4.340 -0.024 0.000 0.211 106 Q C -0.369 175.614 176.000 -0.029 0.000 0.861 106 Q CA 0.073 55.863 55.803 -0.022 0.000 0.949 106 Q CB 0.337 29.054 28.738 -0.034 0.000 1.115 106 Q HN 0.586 nan 8.270 nan 0.000 0.507 107 I N 3.397 123.960 120.570 -0.012 0.000 2.312 107 I HA 0.228 4.384 4.170 -0.024 0.000 0.291 107 I C -1.967 174.148 176.117 -0.004 0.000 1.031 107 I CA -2.178 59.118 61.300 -0.007 0.000 1.293 107 I CB 1.136 39.151 38.000 0.025 0.000 1.403 107 I HN -0.009 nan 8.210 nan 0.000 0.484 108 P HA 0.090 nan 4.420 nan 0.000 0.273 108 P C -0.178 177.122 177.300 -0.000 0.000 1.250 108 P CA -0.108 62.988 63.100 -0.007 0.000 0.793 108 P CB 0.920 32.613 31.700 -0.011 0.000 1.011 109 E N -0.847 119.352 120.200 -0.001 0.000 2.472 109 E HA 0.002 4.337 4.350 -0.024 0.000 0.196 109 E C 0.590 177.190 176.600 0.001 0.000 1.033 109 E CA -0.187 56.214 56.400 0.001 0.000 0.886 109 E CB -0.042 29.658 29.700 -0.000 0.000 0.944 109 E HN 0.523 nan 8.360 nan 0.000 0.492 110 N N 2.076 120.776 118.700 -0.000 0.000 2.454 110 N HA -0.034 4.691 4.740 -0.024 0.000 0.254 110 N C -0.201 175.311 175.510 0.003 0.000 1.228 110 N CA 0.487 53.537 53.050 0.001 0.000 0.900 110 N CB 0.799 39.286 38.487 -0.001 0.000 1.089 110 N HN -0.187 nan 8.380 nan 0.000 0.449 111 T N -2.528 112.029 114.554 0.004 0.000 2.863 111 T HA 0.463 4.798 4.350 -0.024 0.000 0.285 111 T C -2.768 171.937 174.700 0.008 0.000 1.009 111 T CA -1.772 60.332 62.100 0.007 0.000 0.989 111 T CB 1.736 70.608 68.868 0.007 0.000 1.004 111 T HN 0.422 nan 8.240 nan 0.000 0.455 112 P HA 0.258 nan 4.420 nan 0.000 0.271 112 P C -0.597 176.713 177.300 0.015 0.000 1.220 112 P CA -0.084 63.024 63.100 0.013 0.000 0.768 112 P CB 0.433 32.143 31.700 0.017 0.000 0.848 113 T N 1.784 116.346 114.554 0.013 0.000 2.823 113 T HA 0.533 4.868 4.350 -0.024 0.000 0.279 113 T C 0.197 174.906 174.700 0.016 0.000 0.998 113 T CA -0.328 61.778 62.100 0.011 0.000 0.994 113 T CB 1.421 70.292 68.868 0.005 0.000 0.960 113 T HN 0.492 nan 8.240 nan 0.000 0.448 114 A N 4.137 126.967 122.820 0.017 0.000 2.386 114 A HA 0.578 4.884 4.320 -0.024 0.000 0.248 114 A C -1.686 175.906 177.584 0.014 0.000 1.082 114 A CA -1.015 51.035 52.037 0.021 0.000 0.789 114 A CB -0.754 18.261 19.000 0.026 0.000 1.025 114 A HN 0.630 nan 8.150 nan 0.000 0.490 115 P HA 0.000 nan 4.420 nan 0.000 0.216 115 P CA 0.000 63.107 63.100 0.012 0.000 0.800 115 P CB 0.000 31.709 31.700 0.014 0.000 0.726