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 1wbi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARKcSLTGEW DNDLGSIMTI GAVNDNGEFD GTYITAVADN PGNITLSPLL DATA SEQUENCE GIQHKRASQP TFGFTVHWNF SESTSVFVGQ cFVDRSGKEV LKTKWLQRLA DATA SEQUENCE VDDISDDWIA TRVGNNDFTR QHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 2 R N 1.316 121.812 120.500 -0.007 0.000 2.539 2 R HA 0.338 4.678 4.340 0.000 0.000 0.275 2 R C -0.114 176.191 176.300 0.008 0.000 1.077 2 R CA -0.651 55.451 56.100 0.004 0.000 1.097 2 R CB 0.586 30.892 30.300 0.009 0.000 1.018 2 R HN 0.587 nan 8.270 nan 0.000 0.483 3 K N 1.098 121.509 120.400 0.019 0.000 2.485 3 K HA -0.065 4.255 4.320 0.000 0.000 0.277 3 K C 0.518 177.148 176.600 0.050 0.000 0.990 3 K CA 0.295 56.605 56.287 0.038 0.000 0.994 3 K CB 0.245 32.773 32.500 0.047 0.000 0.906 3 K HN 0.859 nan 8.250 nan 0.000 0.488 4 c N 1.021 119.672 118.600 0.085 0.000 4.326 4 c HA -0.162 4.409 4.570 0.000 0.000 0.284 4 c C 0.944 175.037 174.090 0.004 0.000 1.419 4 c CA 0.898 57.264 56.329 0.062 0.000 1.920 4 c CB -2.602 39.928 42.510 0.034 0.000 1.306 4 c HN 0.800 nan 8.230 nan 0.000 0.786 5 S N -0.420 115.288 115.700 0.014 0.000 2.505 5 S HA 0.464 4.934 4.470 0.000 0.000 0.276 5 S C 0.774 175.353 174.600 -0.034 0.000 1.274 5 S CA -0.521 57.660 58.200 -0.032 0.000 1.053 5 S CB 0.439 63.624 63.200 -0.024 0.000 0.919 5 S HN 0.328 nan 8.310 nan 0.000 0.490 6 L N 4.763 125.854 121.223 -0.220 0.000 2.376 6 L HA 0.089 4.429 4.340 0.000 0.000 0.219 6 L C 1.522 178.333 176.870 -0.099 0.000 1.133 6 L CA 0.910 55.552 54.840 -0.330 0.000 0.816 6 L CB -1.091 40.360 42.059 -1.012 0.000 0.933 6 L HN 0.635 nan 8.230 nan 0.000 0.449 7 T N 0.753 115.226 114.554 -0.134 0.000 2.819 7 T HA 0.369 4.719 4.350 0.000 0.000 0.282 7 T C 0.680 175.352 174.700 -0.047 0.000 1.013 7 T CA 1.001 63.054 62.100 -0.079 0.000 1.159 7 T CB -0.201 68.627 68.868 -0.067 0.000 1.007 7 T HN 0.642 nan 8.240 nan 0.000 0.514 8 G N 3.127 111.883 108.800 -0.074 0.000 2.298 8 G HA2 0.173 4.133 3.960 0.000 0.000 0.309 8 G HA3 0.173 4.133 3.960 0.000 0.000 0.309 8 G C -1.817 172.941 174.900 -0.236 0.000 1.279 8 G CA -0.989 43.993 45.100 -0.196 0.000 1.042 8 G HN 0.596 nan 8.290 nan 0.000 0.480 9 E N -0.738 119.193 120.200 -0.449 0.000 2.187 9 E HA 0.714 5.065 4.350 0.000 0.000 0.268 9 E C -1.276 175.002 176.600 -0.537 0.000 0.896 9 E CA -0.192 56.015 56.400 -0.322 0.000 0.766 9 E CB 1.425 30.997 29.700 -0.213 0.000 1.142 9 E HN 0.548 nan 8.360 nan 0.000 0.408 10 W N 1.524 122.766 121.300 -0.097 0.000 2.998 10 W HA 0.416 5.076 4.660 0.000 0.000 0.335 10 W C -0.623 175.925 176.519 0.049 0.000 1.110 10 W CA -0.685 56.651 57.345 -0.016 0.000 1.230 10 W CB 1.558 31.011 29.460 -0.012 0.000 1.405 10 W HN 0.243 nan 8.180 nan 0.000 0.493 11 D N 2.032 122.598 120.400 0.276 0.000 2.217 11 D HA 0.255 4.896 4.640 0.000 0.000 0.248 11 D C -0.198 176.169 176.300 0.113 0.000 1.008 11 D CA -0.237 53.851 54.000 0.146 0.000 0.914 11 D CB 1.623 42.464 40.800 0.068 0.000 1.182 11 D HN 0.426 nan 8.370 nan 0.000 0.451 12 N N -0.921 117.713 118.700 -0.111 0.000 2.653 12 N HA 0.131 4.871 4.740 0.000 0.000 0.294 12 N C 0.095 175.525 175.510 -0.134 0.000 1.305 12 N CA -0.614 52.229 53.050 -0.345 0.000 0.827 12 N CB 0.592 38.454 38.487 -1.043 0.000 1.415 12 N HN 0.112 nan 8.380 nan 0.000 0.546 13 D N -0.658 119.679 120.400 -0.105 0.000 2.378 13 D HA -0.039 4.602 4.640 0.000 0.000 0.227 13 D C 0.980 177.292 176.300 0.020 0.000 1.012 13 D CA 0.588 54.585 54.000 -0.006 0.000 0.905 13 D CB -0.257 40.561 40.800 0.030 0.000 0.895 13 D HN 0.519 nan 8.370 nan 0.000 0.532 14 L N -0.645 120.588 121.223 0.018 0.000 2.628 14 L HA 0.346 4.687 4.340 0.000 0.000 0.229 14 L C 1.519 178.408 176.870 0.032 0.000 1.137 14 L CA 0.263 55.131 54.840 0.046 0.000 0.909 14 L CB 0.143 42.251 42.059 0.081 0.000 1.137 14 L HN 0.256 nan 8.230 nan 0.000 0.470 15 G N -0.592 108.216 108.800 0.013 0.000 2.176 15 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 15 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 15 G C 0.358 175.265 174.900 0.012 0.000 0.979 15 G CA 0.315 45.423 45.100 0.014 0.000 0.641 15 G HN 0.325 nan 8.290 nan 0.000 0.530 16 S N -0.313 115.395 115.700 0.013 0.000 2.614 16 S HA 0.721 5.191 4.470 0.000 0.000 0.265 16 S C 0.345 174.904 174.600 -0.068 0.000 1.303 16 S CA 0.183 58.384 58.200 0.002 0.000 1.000 16 S CB 1.256 64.518 63.200 0.102 0.000 0.935 16 S HN 0.463 nan 8.310 nan 0.000 0.551 17 I N 1.645 122.125 120.570 -0.150 0.000 2.647 17 I HA 0.509 4.679 4.170 0.000 0.000 0.295 17 I C -0.437 175.502 176.117 -0.296 0.000 1.078 17 I CA -0.591 60.636 61.300 -0.122 0.000 1.048 17 I CB 1.816 39.783 38.000 -0.056 0.000 1.239 17 I HN 0.593 nan 8.210 nan 0.000 0.421 18 M N 2.478 121.976 119.600 -0.169 0.000 2.550 18 M HA 0.687 5.168 4.480 0.000 0.000 0.292 18 M C -1.064 175.211 176.300 -0.041 0.000 1.221 18 M CA -0.484 54.700 55.300 -0.192 0.000 0.873 18 M CB 2.399 34.816 32.600 -0.305 0.000 1.727 18 M HN 0.449 nan 8.290 nan 0.000 0.459 19 T N 2.456 116.981 114.554 -0.050 0.000 2.841 19 T HA 0.736 5.086 4.350 0.000 0.000 0.285 19 T C -1.339 173.335 174.700 -0.043 0.000 0.991 19 T CA -0.512 61.570 62.100 -0.031 0.000 0.966 19 T CB 0.838 69.683 68.868 -0.038 0.000 0.962 19 T HN 0.681 nan 8.240 nan 0.000 0.438 20 I N 3.867 124.411 120.570 -0.043 0.000 2.474 20 I HA 0.572 4.742 4.170 0.000 0.000 0.294 20 I C 1.136 177.226 176.117 -0.046 0.000 1.005 20 I CA -0.947 60.310 61.300 -0.071 0.000 1.113 20 I CB 2.105 39.972 38.000 -0.220 0.000 1.289 20 I HN 0.766 nan 8.210 nan 0.000 0.436 21 G N 3.142 111.939 108.800 -0.005 0.000 2.531 21 G HA2 0.609 4.569 3.960 0.000 0.000 0.253 21 G HA3 0.609 4.569 3.960 0.000 0.000 0.253 21 G C -0.244 174.658 174.900 0.002 0.000 1.439 21 G CA -0.458 44.641 45.100 -0.002 0.000 1.056 21 G HN 0.747 nan 8.290 nan 0.000 0.555 22 A N -1.347 121.480 122.820 0.011 0.000 2.462 22 A HA 0.470 4.791 4.320 0.000 0.000 0.243 22 A C 0.011 177.624 177.584 0.048 0.000 1.076 22 A CA -0.121 51.923 52.037 0.012 0.000 0.773 22 A CB 0.333 19.338 19.000 0.008 0.000 1.010 22 A HN 0.699 nan 8.150 nan 0.000 0.493 23 V N 4.337 124.276 119.914 0.042 0.000 2.407 23 V HA 0.197 4.317 4.120 0.000 0.000 0.278 23 V C 0.509 176.640 176.094 0.062 0.000 1.037 23 V CA -0.666 61.689 62.300 0.091 0.000 0.900 23 V CB 0.757 32.618 31.823 0.063 0.000 0.983 23 V HN 1.101 nan 8.190 nan 0.000 0.459 24 N N 3.325 122.064 118.700 0.064 0.000 2.374 24 N HA 0.103 4.843 4.740 0.000 0.000 0.284 24 N C 0.589 176.116 175.510 0.028 0.000 1.280 24 N CA -0.445 52.624 53.050 0.033 0.000 0.963 24 N CB 0.317 38.815 38.487 0.019 0.000 1.141 24 N HN 0.445 nan 8.380 nan 0.000 0.565 25 D N -1.152 119.257 120.400 0.015 0.000 2.219 25 D HA -0.094 4.546 4.640 0.000 0.000 0.205 25 D C 0.372 176.678 176.300 0.010 0.000 0.970 25 D CA 1.145 55.153 54.000 0.013 0.000 0.851 25 D CB -0.410 40.395 40.800 0.007 0.000 0.943 25 D HN 0.626 nan 8.370 nan 0.000 0.488 26 N N -0.633 118.070 118.700 0.005 0.000 2.336 26 N HA 0.173 4.913 4.740 0.000 0.000 0.189 26 N C 1.101 176.606 175.510 -0.007 0.000 1.113 26 N CA 0.380 53.425 53.050 -0.008 0.000 0.858 26 N CB 0.918 39.394 38.487 -0.019 0.000 0.970 26 N HN 0.103 nan 8.380 nan 0.000 0.471 27 G N 0.857 109.673 108.800 0.027 0.000 2.176 27 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 27 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 27 G C -0.240 174.734 174.900 0.124 0.000 0.979 27 G CA -0.231 44.911 45.100 0.071 0.000 0.641 27 G HN 0.385 nan 8.290 nan 0.000 0.530 28 E N -0.261 119.966 120.200 0.045 0.000 2.343 28 E HA 0.614 4.965 4.350 0.000 0.000 0.269 28 E C 0.062 176.699 176.600 0.062 0.000 1.047 28 E CA -0.116 56.258 56.400 -0.043 0.000 0.874 28 E CB 0.622 30.273 29.700 -0.081 0.000 1.033 28 E HN 0.667 nan 8.360 nan 0.000 0.409 29 F N -0.730 119.199 119.950 -0.035 0.000 2.668 29 F HA 0.539 5.066 4.527 0.000 0.000 0.309 29 F C -1.350 174.414 175.800 -0.061 0.000 1.117 29 F CA -1.410 56.557 58.000 -0.055 0.000 0.951 29 F CB 1.192 40.145 39.000 -0.079 0.000 1.323 29 F HN 0.367 nan 8.300 nan 0.000 0.451 30 D N -0.421 120.065 120.400 0.142 0.000 2.493 30 D HA 0.881 5.521 4.640 0.000 0.000 0.239 30 D C -0.267 176.093 176.300 0.100 0.000 1.049 30 D CA -0.716 53.317 54.000 0.055 0.000 1.008 30 D CB 1.977 42.773 40.800 -0.006 0.000 1.398 30 D HN 1.106 nan 8.370 nan 0.000 0.513 31 G N -1.339 107.481 108.800 0.034 0.000 2.427 31 G HA2 0.517 4.478 3.960 0.000 0.000 0.306 31 G HA3 0.517 4.478 3.960 0.000 0.000 0.306 31 G C -1.558 173.346 174.900 0.006 0.000 1.280 31 G CA -0.819 44.286 45.100 0.009 0.000 0.837 31 G HN 0.594 nan 8.290 nan 0.000 0.482 32 T N 0.113 114.673 114.554 0.009 0.000 2.848 32 T HA 0.549 4.900 4.350 0.000 0.000 0.285 32 T C -1.712 173.034 174.700 0.077 0.000 0.995 32 T CA -0.158 61.973 62.100 0.052 0.000 0.970 32 T CB 1.626 70.522 68.868 0.045 0.000 0.976 32 T HN 0.460 nan 8.240 nan 0.000 0.441 33 Y N 2.891 123.207 120.300 0.026 0.000 2.335 33 Y HA 0.633 5.183 4.550 0.000 0.000 0.338 33 Y C -0.558 175.466 175.900 0.206 0.000 0.977 33 Y CA -1.005 57.150 58.100 0.092 0.000 1.114 33 Y CB 0.781 39.276 38.460 0.057 0.000 1.182 33 Y HN 0.553 nan 8.280 nan 0.000 0.463 34 I N 5.626 126.275 120.570 0.132 0.000 2.428 34 I HA 0.151 4.321 4.170 0.000 0.000 0.279 34 I C 0.101 176.357 176.117 0.233 0.000 1.040 34 I CA -0.462 60.961 61.300 0.204 0.000 1.171 34 I CB 1.236 39.277 38.000 0.069 0.000 1.312 34 I HN 0.525 nan 8.210 nan 0.000 0.470 35 T N 3.567 118.416 114.554 0.492 0.000 2.918 35 T HA 0.325 4.675 4.350 0.000 0.000 0.302 35 T C 1.153 175.943 174.700 0.150 0.000 1.045 35 T CA 0.045 62.386 62.100 0.402 0.000 1.114 35 T CB 1.237 70.318 68.868 0.355 0.000 0.965 35 T HN 0.690 nan 8.240 nan 0.000 0.540 36 A N 3.997 126.879 122.820 0.103 0.000 2.178 36 A HA 0.430 4.750 4.320 0.000 0.000 0.211 36 A C 0.745 178.332 177.584 0.005 0.000 1.157 36 A CA 0.714 52.773 52.037 0.036 0.000 0.780 36 A CB -0.144 18.877 19.000 0.034 0.000 0.828 36 A HN 1.024 nan 8.150 nan 0.000 0.476 37 V N -5.360 114.554 119.914 0.000 0.000 3.078 37 V HA 0.964 5.085 4.120 0.000 0.000 0.311 37 V C -0.594 175.448 176.094 -0.087 0.000 1.138 37 V CA -0.491 61.788 62.300 -0.035 0.000 1.007 37 V CB 1.150 32.965 31.823 -0.014 0.000 1.045 37 V HN 1.189 nan 8.190 nan 0.000 0.432 38 A N 1.137 123.904 122.820 -0.089 0.000 2.566 38 A HA 0.607 4.927 4.320 0.000 0.000 0.290 38 A C 0.093 177.636 177.584 -0.069 0.000 1.071 38 A CA 0.069 52.044 52.037 -0.102 0.000 0.658 38 A CB 1.048 20.042 19.000 -0.009 0.000 1.285 38 A HN 0.786 nan 8.150 nan 0.000 0.427 39 D N 0.491 120.848 120.400 -0.072 0.000 2.149 39 D HA -0.083 4.557 4.640 0.000 0.000 0.198 39 D C -0.203 176.086 176.300 -0.018 0.000 0.990 39 D CA 1.385 55.358 54.000 -0.045 0.000 0.839 39 D CB 0.151 40.918 40.800 -0.055 0.000 0.948 39 D HN 0.462 nan 8.370 nan 0.000 0.460 40 N N 0.426 119.131 118.700 0.008 0.000 2.762 40 N HA 0.133 4.873 4.740 0.000 0.000 0.252 40 N C -2.117 173.373 175.510 -0.033 0.000 1.269 40 N CA -0.986 52.067 53.050 0.004 0.000 0.799 40 N CB 2.253 40.760 38.487 0.035 0.000 1.173 40 N HN -0.031 nan 8.380 nan 0.000 0.516 41 P HA -0.070 nan 4.420 nan 0.000 0.220 41 P C 1.475 178.694 177.300 -0.135 0.000 1.148 41 P CA 0.906 63.941 63.100 -0.108 0.000 0.803 41 P CB 0.280 31.938 31.700 -0.070 0.000 0.782 42 G N -0.261 108.484 108.800 -0.092 0.000 2.509 42 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 42 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 42 G C 1.331 176.163 174.900 -0.114 0.000 1.124 42 G CA 0.307 45.355 45.100 -0.086 0.000 0.776 42 G HN 0.241 nan 8.290 nan 0.000 0.547 43 N N 0.150 118.760 118.700 -0.149 0.000 2.336 43 N HA 0.135 4.876 4.740 0.000 0.000 0.189 43 N C 0.681 175.883 175.510 -0.513 0.000 1.113 43 N CA -0.212 52.740 53.050 -0.164 0.000 0.858 43 N CB 0.382 38.884 38.487 0.025 0.000 0.970 43 N HN 0.286 nan 8.380 nan 0.000 0.471 44 I N 0.704 120.837 120.570 -0.728 0.000 2.752 44 I HA -0.092 4.078 4.170 0.000 0.000 0.289 44 I C 0.914 176.697 176.117 -0.557 0.000 1.197 44 I CA 0.824 61.443 61.300 -1.135 0.000 1.432 44 I CB 0.401 38.036 38.000 -0.609 0.000 1.359 44 I HN -0.080 nan 8.210 nan 0.000 0.571 45 T N 6.029 120.355 114.554 -0.380 0.000 2.841 45 T HA 0.546 4.896 4.350 0.000 0.000 0.296 45 T C -0.735 174.105 174.700 0.233 0.000 1.166 45 T CA -0.898 61.214 62.100 0.020 0.000 1.007 45 T CB 1.061 69.998 68.868 0.114 0.000 1.253 45 T HN 0.399 nan 8.240 nan 0.000 0.511 46 L N 1.581 122.924 121.223 0.201 0.000 2.499 46 L HA 0.710 5.051 4.340 0.000 0.000 0.281 46 L C -0.180 176.876 176.870 0.310 0.000 1.234 46 L CA 0.347 55.333 54.840 0.243 0.000 0.839 46 L CB 0.040 42.187 42.059 0.147 0.000 1.104 46 L HN 0.430 nan 8.230 nan 0.000 0.500 47 S N 1.588 117.475 115.700 0.312 0.000 2.540 47 S HA 0.651 5.121 4.470 0.000 0.000 0.275 47 S C -2.813 171.857 174.600 0.117 0.000 1.123 47 S CA -0.834 57.514 58.200 0.247 0.000 0.907 47 S CB 2.158 65.535 63.200 0.295 0.000 1.081 47 S HN 0.719 nan 8.310 nan 0.000 0.476 48 P HA 0.457 nan 4.420 nan 0.000 0.279 48 P C -1.194 176.083 177.300 -0.038 0.000 1.239 48 P CA -0.578 62.526 63.100 0.007 0.000 0.789 48 P CB 0.477 32.160 31.700 -0.029 0.000 0.933 49 L N 1.625 122.834 121.223 -0.023 0.000 2.309 49 L HA 0.918 5.259 4.340 0.000 0.000 0.261 49 L C -1.295 175.552 176.870 -0.038 0.000 1.021 49 L CA -1.119 53.710 54.840 -0.018 0.000 0.823 49 L CB 1.674 43.730 42.059 -0.006 0.000 1.366 49 L HN 0.174 nan 8.230 nan 0.000 0.423 50 L N 0.718 121.912 121.223 -0.049 0.000 2.526 50 L HA 0.991 5.331 4.340 0.000 0.000 0.263 50 L C -0.326 176.382 176.870 -0.269 0.000 0.943 50 L CA 0.527 55.263 54.840 -0.174 0.000 0.859 50 L CB 1.794 43.775 42.059 -0.130 0.000 1.313 50 L HN 1.094 nan 8.230 nan 0.000 0.406 51 G N 3.791 112.135 108.800 -0.760 0.000 2.682 51 G HA2 0.711 4.671 3.960 0.000 0.000 0.303 51 G HA3 0.711 4.671 3.960 0.000 0.000 0.303 51 G C -1.845 172.456 174.900 -0.998 0.000 1.341 51 G CA -0.560 44.073 45.100 -0.780 0.000 0.784 51 G HN 0.567 nan 8.290 nan 0.000 0.497 52 I N 0.248 120.585 120.570 -0.387 0.000 2.619 52 I HA 0.417 4.588 4.170 0.000 0.000 0.292 52 I C -0.486 175.800 176.117 0.281 0.000 1.100 52 I CA -0.853 60.400 61.300 -0.080 0.000 1.043 52 I CB 2.444 40.393 38.000 -0.085 0.000 1.239 52 I HN 0.752 nan 8.210 nan 0.000 0.420 53 Q N 4.091 124.107 119.800 0.359 0.000 2.351 53 Q HA 0.531 4.871 4.340 0.000 0.000 0.273 53 Q C -1.033 175.027 176.000 0.100 0.000 1.077 53 Q CA -0.949 55.043 55.803 0.316 0.000 0.843 53 Q CB 1.951 30.863 28.738 0.291 0.000 1.367 53 Q HN 0.518 nan 8.270 nan 0.000 0.449 54 H N 1.201 120.354 119.070 0.137 0.000 2.732 54 H HA 0.107 4.663 4.556 0.000 0.000 0.351 54 H C 0.178 175.545 175.328 0.066 0.000 1.090 54 H CA 0.104 56.200 56.048 0.079 0.000 1.431 54 H CB 1.265 31.060 29.762 0.054 0.000 1.447 54 H HN 0.623 nan 8.280 nan 0.000 0.582 55 K N 2.575 123.062 120.400 0.145 0.000 2.287 55 K HA 0.060 4.380 4.320 0.000 0.000 0.199 55 K C 1.905 178.551 176.600 0.077 0.000 1.061 55 K CA 0.234 56.575 56.287 0.090 0.000 0.976 55 K CB 0.406 32.941 32.500 0.059 0.000 0.898 55 K HN 0.481 nan 8.250 nan 0.000 0.492 56 R N 1.062 121.613 120.500 0.086 0.000 2.127 56 R HA 0.144 4.484 4.340 0.000 0.000 0.217 56 R C 0.853 177.182 176.300 0.047 0.000 1.074 56 R CA 0.236 56.371 56.100 0.058 0.000 0.991 56 R CB 0.015 30.349 30.300 0.055 0.000 0.895 56 R HN 0.012 nan 8.270 nan 0.000 0.450 57 A N 1.001 123.851 122.820 0.051 0.000 2.498 57 A HA 0.026 4.346 4.320 0.000 0.000 0.239 57 A C 1.306 178.903 177.584 0.022 0.000 1.068 57 A CA 0.361 52.411 52.037 0.021 0.000 0.766 57 A CB 0.414 19.409 19.000 -0.008 0.000 1.003 57 A HN 0.413 nan 8.150 nan 0.000 0.497 58 S N 1.412 117.124 115.700 0.019 0.000 2.419 58 S HA -0.122 4.348 4.470 0.000 0.000 0.233 58 S C 0.662 175.273 174.600 0.019 0.000 1.016 58 S CA 1.493 59.709 58.200 0.026 0.000 0.974 58 S CB -0.181 63.040 63.200 0.035 0.000 0.786 58 S HN 0.738 nan 8.310 nan 0.000 0.492 59 Q N 2.120 121.913 119.800 -0.012 0.000 3.064 59 Q HA 0.397 4.737 4.340 0.000 0.000 0.258 59 Q C -2.860 173.060 176.000 -0.133 0.000 0.972 59 Q CA -1.968 53.783 55.803 -0.087 0.000 0.761 59 Q CB 1.949 30.630 28.738 -0.096 0.000 1.281 59 Q HN 0.433 nan 8.270 nan 0.000 0.455 60 P HA 0.005 nan 4.420 nan 0.000 0.275 60 P C 0.078 177.408 177.300 0.050 0.000 1.228 60 P CA 0.002 63.115 63.100 0.022 0.000 0.786 60 P CB 1.139 32.907 31.700 0.114 0.000 0.927 61 T N 0.046 114.625 114.554 0.042 0.000 2.849 61 T HA 0.658 5.009 4.350 0.000 0.000 0.284 61 T C -0.115 174.745 174.700 0.266 0.000 1.004 61 T CA -0.266 61.856 62.100 0.037 0.000 1.021 61 T CB 0.144 68.978 68.868 -0.056 0.000 1.013 61 T HN 0.476 nan 8.240 nan 0.000 0.527 62 F N -2.269 117.748 119.950 0.112 0.000 2.773 62 F HA 0.812 5.339 4.527 0.000 0.000 0.314 62 F C -0.598 175.291 175.800 0.150 0.000 1.160 62 F CA -1.090 57.007 58.000 0.161 0.000 0.920 62 F CB 1.049 40.148 39.000 0.165 0.000 1.323 62 F HN 0.975 nan 8.300 nan 0.000 0.457 63 G N 0.359 109.378 108.800 0.364 0.000 2.718 63 G HA2 0.738 4.698 3.960 0.000 0.000 0.295 63 G HA3 0.738 4.698 3.960 0.000 0.000 0.295 63 G C -2.217 172.934 174.900 0.418 0.000 1.421 63 G CA -0.793 44.438 45.100 0.218 0.000 0.902 63 G HN 1.324 nan 8.290 nan 0.000 0.501 64 F N -1.445 118.647 119.950 0.236 0.000 2.686 64 F HA 0.842 5.369 4.527 0.000 0.000 0.311 64 F C -0.608 175.258 175.800 0.111 0.000 1.128 64 F CA -1.235 56.835 58.000 0.115 0.000 0.946 64 F CB 1.528 40.630 39.000 0.171 0.000 1.336 64 F HN 0.447 nan 8.300 nan 0.000 0.457 65 T N 1.999 116.687 114.554 0.224 0.000 2.797 65 T HA 0.637 4.988 4.350 0.000 0.000 0.279 65 T C -0.958 173.790 174.700 0.079 0.000 0.991 65 T CA -0.622 61.530 62.100 0.087 0.000 0.979 65 T CB 1.698 70.571 68.868 0.008 0.000 0.943 65 T HN 0.573 nan 8.240 nan 0.000 0.444 66 V N 4.163 124.016 119.914 -0.102 0.000 2.384 66 V HA 0.288 4.408 4.120 0.000 0.000 0.287 66 V C 0.047 175.767 176.094 -0.623 0.000 1.020 66 V CA -0.934 61.097 62.300 -0.449 0.000 0.850 66 V CB 1.128 32.378 31.823 -0.955 0.000 0.987 66 V HN 0.849 nan 8.190 nan 0.000 0.436 67 H N 4.865 123.635 119.070 -0.501 0.000 2.741 67 H HA 0.208 4.764 4.556 0.000 0.000 0.282 67 H C -0.937 174.173 175.328 -0.364 0.000 1.122 67 H CA -0.833 55.001 56.048 -0.357 0.000 1.293 67 H CB 0.350 30.010 29.762 -0.170 0.000 1.415 67 H HN 0.679 nan 8.280 nan 0.000 0.472 68 W N 5.232 126.323 121.300 -0.348 0.000 2.308 68 W HA 0.051 4.711 4.660 0.001 0.000 0.324 68 W C 1.039 177.315 176.519 -0.406 0.000 1.387 68 W CA -0.676 56.416 57.345 -0.420 0.000 1.250 68 W CB 0.423 29.462 29.460 -0.702 0.000 1.257 68 W HN 0.581 nan 8.180 nan 0.000 0.554 69 N N 2.066 120.850 118.700 0.141 0.000 2.398 69 N HA 0.014 4.754 4.740 0.000 0.000 0.188 69 N C 0.603 176.247 175.510 0.223 0.000 1.122 69 N CA 0.403 53.589 53.050 0.227 0.000 0.866 69 N CB -0.120 38.553 38.487 0.311 0.000 0.970 69 N HN 0.481 nan 8.380 nan 0.000 0.462 70 F N -2.001 118.039 119.950 0.149 0.000 2.746 70 F HA 0.507 5.034 4.527 0.000 0.000 0.320 70 F C 0.434 176.259 175.800 0.042 0.000 1.097 70 F CA -0.753 57.297 58.000 0.085 0.000 1.195 70 F CB -0.157 38.887 39.000 0.074 0.000 1.056 70 F HN -0.143 nan 8.300 nan 0.000 0.562 71 S N -0.941 114.595 115.700 -0.274 0.000 2.705 71 S HA 0.386 4.856 4.470 0.000 0.000 0.280 71 S C 0.077 174.577 174.600 -0.166 0.000 1.174 71 S CA -0.695 57.393 58.200 -0.187 0.000 0.823 71 S CB 1.450 64.483 63.200 -0.278 0.000 1.162 71 S HN 0.034 nan 8.310 nan 0.000 0.487 72 E N 0.936 121.067 120.200 -0.115 0.000 2.489 72 E HA 0.256 4.606 4.350 0.000 0.000 0.193 72 E C 0.021 176.562 176.600 -0.097 0.000 1.057 72 E CA 0.106 56.446 56.400 -0.100 0.000 0.866 72 E CB 0.123 29.786 29.700 -0.061 0.000 0.916 72 E HN 0.503 nan 8.360 nan 0.000 0.500 73 S N 0.476 116.123 115.700 -0.087 0.000 2.603 73 S HA 0.348 4.818 4.470 0.000 0.000 0.268 73 S C 0.290 174.957 174.600 0.113 0.000 1.317 73 S CA -0.085 58.118 58.200 0.005 0.000 1.012 73 S CB 1.305 64.479 63.200 -0.043 0.000 0.926 73 S HN -0.026 nan 8.310 nan 0.000 0.539 74 T N 1.876 116.495 114.554 0.109 0.000 2.893 74 T HA 0.541 4.891 4.350 0.000 0.000 0.293 74 T C -0.717 174.050 174.700 0.111 0.000 1.027 74 T CA -0.583 61.533 62.100 0.028 0.000 0.988 74 T CB 1.656 70.497 68.868 -0.045 0.000 1.043 74 T HN 0.436 nan 8.240 nan 0.000 0.461 75 S N 1.361 117.096 115.700 0.058 0.000 2.568 75 S HA 0.827 5.297 4.470 0.000 0.000 0.302 75 S C -0.374 174.203 174.600 -0.039 0.000 1.082 75 S CA -0.816 57.422 58.200 0.064 0.000 1.009 75 S CB 1.588 64.906 63.200 0.197 0.000 1.069 75 S HN 0.745 nan 8.310 nan 0.000 0.500 76 V N 0.031 119.885 119.914 -0.101 0.000 2.735 76 V HA 0.793 4.914 4.120 0.000 0.000 0.310 76 V C -1.457 174.476 176.094 -0.268 0.000 1.061 76 V CA -0.868 61.370 62.300 -0.104 0.000 0.913 76 V CB 1.118 32.899 31.823 -0.070 0.000 1.005 76 V HN 0.739 nan 8.190 nan 0.000 0.428 77 F N 2.459 122.176 119.950 -0.388 0.000 2.532 77 F HA 0.844 5.372 4.527 0.000 0.000 0.321 77 F C -0.055 175.531 175.800 -0.356 0.000 1.089 77 F CA -0.898 56.875 58.000 -0.379 0.000 0.926 77 F CB 2.327 40.826 39.000 -0.834 0.000 1.168 77 F HN 0.580 nan 8.300 nan 0.000 0.459 78 V N 1.917 121.777 119.914 -0.091 0.000 2.841 78 V HA 0.982 5.102 4.120 0.000 0.000 0.310 78 V C -0.583 175.298 176.094 -0.355 0.000 1.090 78 V CA -0.025 62.124 62.300 -0.252 0.000 0.930 78 V CB 1.785 33.508 31.823 -0.168 0.000 1.014 78 V HN 0.967 nan 8.190 nan 0.000 0.425 79 G N 3.935 112.269 108.800 -0.777 0.000 2.428 79 G HA2 0.489 4.450 3.960 0.000 0.000 0.304 79 G HA3 0.489 4.450 3.960 0.000 0.000 0.304 79 G C -1.895 172.578 174.900 -0.713 0.000 1.303 79 G CA -0.402 44.331 45.100 -0.610 0.000 0.825 79 G HN 0.806 nan 8.290 nan 0.000 0.484 80 Q N -1.204 118.444 119.800 -0.253 0.000 2.372 80 Q HA 0.537 4.877 4.340 0.000 0.000 0.273 80 Q C -1.237 174.705 176.000 -0.096 0.000 1.078 80 Q CA -0.734 54.931 55.803 -0.231 0.000 0.806 80 Q CB 2.500 30.953 28.738 -0.475 0.000 1.332 80 Q HN 0.757 nan 8.270 nan 0.000 0.435 81 c N 5.011 123.567 118.600 -0.072 0.000 2.265 81 c HA 0.621 5.191 4.570 0.000 0.000 0.332 81 c C -0.977 172.965 174.090 -0.246 0.000 1.248 81 c CA -0.412 55.887 56.329 -0.050 0.000 1.727 81 c CB -1.211 41.286 42.510 -0.021 0.000 2.348 81 c HN 0.702 nan 8.230 nan 0.000 0.519 82 F N 4.307 124.337 119.950 0.134 0.000 2.470 82 F HA 0.658 5.185 4.527 0.000 0.000 0.329 82 F C 0.233 176.095 175.800 0.105 0.000 1.072 82 F CA -0.572 57.492 58.000 0.106 0.000 0.989 82 F CB 1.597 40.655 39.000 0.097 0.000 1.193 82 F HN 0.238 nan 8.300 nan 0.000 0.481 83 V N 1.993 122.076 119.914 0.282 0.000 2.483 83 V HA 0.260 4.380 4.120 0.000 0.000 0.297 83 V C -0.718 175.469 176.094 0.154 0.000 1.027 83 V CA -0.962 61.447 62.300 0.181 0.000 0.855 83 V CB 1.423 33.321 31.823 0.126 0.000 0.995 83 V HN 0.758 nan 8.190 nan 0.000 0.424 84 D N 4.212 124.687 120.400 0.124 0.000 2.433 84 D HA 0.157 4.797 4.640 0.000 0.000 0.255 84 D C 1.278 177.619 176.300 0.070 0.000 1.226 84 D CA -0.690 53.363 54.000 0.089 0.000 1.015 84 D CB 0.727 41.570 40.800 0.072 0.000 1.091 84 D HN 0.533 nan 8.370 nan 0.000 0.527 85 R N -0.615 119.917 120.500 0.054 0.000 2.193 85 R HA -0.033 4.308 4.340 0.000 0.000 0.229 85 R C 1.086 177.410 176.300 0.040 0.000 1.110 85 R CA 1.054 57.181 56.100 0.044 0.000 0.988 85 R CB -0.470 29.851 30.300 0.035 0.000 0.871 85 R HN 0.231 nan 8.270 nan 0.000 0.458 86 S N -0.242 115.484 115.700 0.042 0.000 2.593 86 S HA 0.201 4.671 4.470 0.000 0.000 0.217 86 S C 1.168 175.792 174.600 0.040 0.000 0.966 86 S CA 0.438 58.661 58.200 0.037 0.000 0.914 86 S CB 0.783 64.006 63.200 0.038 0.000 0.776 86 S HN 0.773 nan 8.310 nan 0.000 0.523 87 G N 1.898 110.727 108.800 0.048 0.000 2.175 87 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 87 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 87 G C 0.042 174.976 174.900 0.057 0.000 0.982 87 G CA 0.023 45.151 45.100 0.048 0.000 0.641 87 G HN 0.484 nan 8.290 nan 0.000 0.527 88 K N 1.292 121.734 120.400 0.069 0.000 2.349 88 K HA 0.394 4.714 4.320 0.000 0.000 0.288 88 K C 0.092 176.767 176.600 0.124 0.000 1.058 88 K CA -0.185 56.152 56.287 0.082 0.000 0.953 88 K CB 0.227 32.778 32.500 0.084 0.000 0.997 88 K HN 0.424 nan 8.250 nan 0.000 0.477 89 E N 2.450 122.735 120.200 0.143 0.000 2.227 89 E HA 0.242 4.592 4.350 0.000 0.000 0.282 89 E C -1.071 175.710 176.600 0.301 0.000 1.015 89 E CA -0.740 55.800 56.400 0.234 0.000 0.823 89 E CB 1.848 31.725 29.700 0.295 0.000 1.081 89 E HN 0.211 nan 8.360 nan 0.000 0.396 90 V N 4.311 124.420 119.914 0.324 0.000 2.577 90 V HA 0.240 4.360 4.120 0.000 0.000 0.303 90 V C -0.546 175.759 176.094 0.352 0.000 1.042 90 V CA -0.811 61.695 62.300 0.345 0.000 0.872 90 V CB 1.420 33.421 31.823 0.297 0.000 0.998 90 V HN 0.558 nan 8.190 nan 0.000 0.423 91 L N 5.253 126.662 121.223 0.309 0.000 2.261 91 L HA 0.490 4.830 4.340 0.000 0.000 0.289 91 L C 0.137 177.277 176.870 0.450 0.000 1.059 91 L CA -0.511 54.513 54.840 0.307 0.000 0.816 91 L CB 0.551 42.648 42.059 0.064 0.000 1.191 91 L HN 0.452 nan 8.230 nan 0.000 0.431 92 K N 3.487 124.150 120.400 0.439 0.000 2.267 92 K HA 0.354 4.674 4.320 0.000 0.000 0.282 92 K C 0.153 176.941 176.600 0.313 0.000 1.078 92 K CA -0.181 56.336 56.287 0.383 0.000 0.903 92 K CB 1.468 34.217 32.500 0.415 0.000 1.111 92 K HN 0.664 nan 8.250 nan 0.000 0.475 93 T N 0.037 114.808 114.554 0.361 0.000 2.924 93 T HA 0.611 4.961 4.350 0.000 0.000 0.291 93 T C -0.321 174.520 174.700 0.235 0.000 1.045 93 T CA -0.920 61.374 62.100 0.324 0.000 1.015 93 T CB 2.081 71.311 68.868 0.605 0.000 1.103 93 T HN 0.292 nan 8.240 nan 0.000 0.496 94 K N 1.216 121.683 120.400 0.113 0.000 2.328 94 K HA 0.673 4.993 4.320 0.000 0.000 0.246 94 K C -0.953 175.625 176.600 -0.037 0.000 0.955 94 K CA -0.936 55.325 56.287 -0.044 0.000 0.817 94 K CB 2.043 34.474 32.500 -0.116 0.000 1.208 94 K HN 0.816 nan 8.250 nan 0.000 0.432 95 W N 2.333 123.513 121.300 -0.200 0.000 3.031 95 W HA 0.624 5.284 4.660 0.000 0.000 0.337 95 W C -1.900 174.445 176.519 -0.291 0.000 1.187 95 W CA -1.060 56.026 57.345 -0.432 0.000 1.166 95 W CB 0.520 29.405 29.460 -0.958 0.000 1.437 95 W HN 0.298 nan 8.180 nan 0.000 0.551 96 L N 2.051 123.349 121.223 0.126 0.000 2.385 96 L HA 0.376 4.716 4.340 0.000 0.000 0.273 96 L C -0.245 176.755 176.870 0.217 0.000 0.990 96 L CA -0.717 54.214 54.840 0.152 0.000 0.821 96 L CB 2.334 44.400 42.059 0.012 0.000 1.279 96 L HN 0.525 nan 8.230 nan 0.000 0.412 97 Q N 3.123 123.098 119.800 0.293 0.000 2.333 97 Q HA 0.417 4.757 4.340 0.000 0.000 0.265 97 Q C -0.850 175.198 176.000 0.081 0.000 0.989 97 Q CA -0.926 54.964 55.803 0.144 0.000 0.842 97 Q CB 1.907 30.690 28.738 0.075 0.000 1.262 97 Q HN 0.458 nan 8.270 nan 0.000 0.451 98 R N 4.296 124.823 120.500 0.046 0.000 2.221 98 R HA 0.329 4.669 4.340 0.000 0.000 0.327 98 R C -1.109 175.183 176.300 -0.013 0.000 1.033 98 R CA -0.256 55.848 56.100 0.007 0.000 0.887 98 R CB 0.485 30.784 30.300 -0.001 0.000 1.057 98 R HN 0.519 nan 8.270 nan 0.000 0.455 99 L N 3.140 124.337 121.223 -0.042 0.000 2.357 99 L HA 0.576 4.916 4.340 0.000 0.000 0.273 99 L C 0.269 177.101 176.870 -0.063 0.000 1.080 99 L CA -0.835 53.968 54.840 -0.062 0.000 0.803 99 L CB 1.133 43.142 42.059 -0.082 0.000 1.174 99 L HN 0.820 nan 8.230 nan 0.000 0.443 100 A N 2.807 125.591 122.820 -0.060 0.000 2.362 100 A HA 0.570 4.891 4.320 0.000 0.000 0.276 100 A C -0.062 177.487 177.584 -0.058 0.000 1.153 100 A CA -0.396 51.610 52.037 -0.052 0.000 0.813 100 A CB 0.487 19.460 19.000 -0.044 0.000 1.081 100 A HN 0.577 nan 8.150 nan 0.000 0.507 101 V N -0.095 119.785 119.914 -0.057 0.000 2.919 101 V HA 0.550 4.670 4.120 0.000 0.000 0.316 101 V C 0.048 176.122 176.094 -0.033 0.000 1.077 101 V CA -0.652 61.614 62.300 -0.057 0.000 0.977 101 V CB 1.933 33.707 31.823 -0.082 0.000 1.039 101 V HN 0.715 nan 8.190 nan 0.000 0.441 102 D N 0.607 120.993 120.400 -0.023 0.000 2.333 102 D HA 0.146 4.786 4.640 0.000 0.000 0.208 102 D C -0.115 176.184 176.300 -0.003 0.000 0.984 102 D CA 1.156 55.150 54.000 -0.011 0.000 0.873 102 D CB 0.525 41.322 40.800 -0.006 0.000 0.935 102 D HN 0.848 nan 8.370 nan 0.000 0.521 103 D N -0.303 120.098 120.400 0.000 0.000 2.780 103 D HA 0.123 4.763 4.640 0.000 0.000 0.242 103 D C 0.786 177.097 176.300 0.017 0.000 1.135 103 D CA -0.676 53.332 54.000 0.013 0.000 0.859 103 D CB 1.624 42.438 40.800 0.023 0.000 1.530 103 D HN -0.171 nan 8.370 nan 0.000 0.493 104 I N 2.551 123.134 120.570 0.021 0.000 2.399 104 I HA -0.263 3.907 4.170 0.000 0.000 0.254 104 I C 1.648 177.798 176.117 0.054 0.000 1.146 104 I CA 1.754 63.070 61.300 0.028 0.000 1.412 104 I CB 0.142 38.156 38.000 0.024 0.000 1.076 104 I HN 0.482 nan 8.210 nan 0.000 0.432 105 S N -0.775 114.965 115.700 0.066 0.000 2.474 105 S HA -0.116 4.354 4.470 0.000 0.000 0.235 105 S C 1.314 176.028 174.600 0.189 0.000 0.997 105 S CA 0.934 59.199 58.200 0.108 0.000 0.949 105 S CB -0.303 62.948 63.200 0.085 0.000 0.766 105 S HN 0.464 nan 8.310 nan 0.000 0.517 106 D N 1.184 121.656 120.400 0.120 0.000 2.340 106 D HA 0.134 4.774 4.640 0.000 0.000 0.217 106 D C 0.965 177.202 176.300 -0.105 0.000 1.081 106 D CA 0.192 54.232 54.000 0.067 0.000 0.842 106 D CB -0.085 40.706 40.800 -0.016 0.000 0.934 106 D HN 0.470 nan 8.370 nan 0.000 0.511 107 D N 0.820 121.227 120.400 0.012 0.000 2.158 107 D HA -0.184 4.456 4.640 0.000 0.000 0.197 107 D C 2.106 178.356 176.300 -0.083 0.000 0.995 107 D CA 1.030 55.010 54.000 -0.033 0.000 0.846 107 D CB -0.073 40.747 40.800 0.035 0.000 0.941 107 D HN 0.357 nan 8.370 nan 0.000 0.456 108 W N 0.605 121.903 121.300 -0.003 0.000 2.341 108 W HA -0.147 4.513 4.660 0.000 0.000 0.283 108 W C 1.570 178.087 176.519 -0.004 0.000 1.215 108 W CA 0.190 57.532 57.345 -0.005 0.000 1.211 108 W CB -1.135 28.322 29.460 -0.005 0.000 1.131 108 W HN 0.089 nan 8.180 nan 0.000 0.552 109 I N 1.463 121.274 120.570 -1.265 0.000 3.578 109 I HA 0.058 4.228 4.170 0.000 0.000 0.295 109 I C 2.333 178.135 176.117 -0.525 0.000 1.280 109 I CA 0.833 61.362 61.300 -1.286 0.000 1.347 109 I CB -0.223 36.859 38.000 -1.530 0.000 1.051 109 I HN -0.033 nan 8.210 nan 0.000 0.460 110 A N -0.430 122.186 122.820 -0.340 0.000 2.251 110 A HA 0.166 4.486 4.320 0.000 0.000 0.209 110 A C 0.717 178.236 177.584 -0.109 0.000 1.187 110 A CA 0.408 52.327 52.037 -0.196 0.000 0.823 110 A CB -0.240 18.669 19.000 -0.152 0.000 0.846 110 A HN 0.304 nan 8.150 nan 0.000 0.486 111 T N 1.232 115.734 114.554 -0.085 0.000 2.833 111 T HA 0.406 4.756 4.350 0.000 0.000 0.297 111 T C -0.191 174.503 174.700 -0.009 0.000 1.015 111 T CA -0.498 61.585 62.100 -0.028 0.000 0.963 111 T CB 1.059 69.915 68.868 -0.020 0.000 0.955 111 T HN 0.347 nan 8.240 nan 0.000 0.449 112 R N 1.463 121.990 120.500 0.045 0.000 2.500 112 R HA 0.709 5.049 4.340 0.000 0.000 0.275 112 R C -0.589 175.733 176.300 0.036 0.000 1.051 112 R CA -0.706 55.441 56.100 0.079 0.000 1.088 112 R CB 1.502 31.939 30.300 0.227 0.000 1.063 112 R HN 0.362 nan 8.270 nan 0.000 0.511 113 V N 1.201 121.001 119.914 -0.190 0.000 2.823 113 V HA 0.872 4.993 4.120 0.000 0.000 0.312 113 V C -0.220 175.250 176.094 -1.039 0.000 1.072 113 V CA -0.013 61.985 62.300 -0.503 0.000 0.937 113 V CB 1.833 33.475 31.823 -0.302 0.000 1.013 113 V HN 0.978 nan 8.190 nan 0.000 0.430 114 G N 4.616 112.367 108.800 -1.749 0.000 2.570 114 G HA2 0.451 4.411 3.960 0.000 0.000 0.310 114 G HA3 0.451 4.411 3.960 0.000 0.000 0.310 114 G C -1.599 172.507 174.900 -1.322 0.000 1.266 114 G CA -0.328 43.850 45.100 -1.536 0.000 0.825 114 G HN 1.049 nan 8.290 nan 0.000 0.483 115 N N -0.637 117.693 118.700 -0.616 0.000 2.357 115 N HA 0.557 5.297 4.740 0.000 0.000 0.284 115 N C -1.525 174.180 175.510 0.325 0.000 1.236 115 N CA -0.778 52.208 53.050 -0.106 0.000 0.774 115 N CB 2.437 40.898 38.487 -0.043 0.000 1.534 115 N HN 0.587 nan 8.380 nan 0.000 0.478 116 N N -0.674 118.268 118.700 0.402 0.000 2.431 116 N HA 0.243 4.984 4.740 0.000 0.000 0.275 116 N C -2.304 173.385 175.510 0.300 0.000 1.091 116 N CA -0.583 52.677 53.050 0.350 0.000 0.922 116 N CB 1.957 40.692 38.487 0.413 0.000 1.666 116 N HN 0.446 nan 8.380 nan 0.000 0.484 117 D N 1.328 121.819 120.400 0.151 0.000 2.217 117 D HA 0.396 5.036 4.640 0.000 0.000 0.243 117 D C -0.973 175.397 176.300 0.116 0.000 1.054 117 D CA 0.135 54.267 54.000 0.219 0.000 0.838 117 D CB 1.062 41.966 40.800 0.174 0.000 1.162 117 D HN 0.227 nan 8.370 nan 0.000 0.472 118 F N 0.464 120.548 119.950 0.224 0.000 2.480 118 F HA 0.484 5.011 4.527 0.000 0.000 0.329 118 F C 0.985 176.973 175.800 0.313 0.000 1.091 118 F CA -0.676 57.464 58.000 0.233 0.000 0.972 118 F CB 2.001 41.087 39.000 0.144 0.000 1.150 118 F HN 0.091 nan 8.300 nan 0.000 0.467 119 T N -0.768 114.095 114.554 0.515 0.000 2.906 119 T HA 0.502 4.852 4.350 0.000 0.000 0.295 119 T C -0.645 174.203 174.700 0.248 0.000 1.075 119 T CA -1.166 61.167 62.100 0.388 0.000 1.005 119 T CB 1.926 70.887 68.868 0.155 0.000 1.136 119 T HN 0.636 nan 8.240 nan 0.000 0.498 120 R N 1.043 121.448 120.500 -0.159 0.000 2.438 120 R HA 0.194 4.534 4.340 0.000 0.000 0.287 120 R C 0.198 176.213 176.300 -0.475 0.000 1.077 120 R CA -0.376 55.320 56.100 -0.674 0.000 1.034 120 R CB 0.472 30.278 30.300 -0.823 0.000 0.993 120 R HN 0.655 nan 8.270 nan 0.000 0.459 121 Q N 2.150 121.697 119.800 -0.423 0.000 2.392 121 Q HA -0.013 4.327 4.340 0.000 0.000 0.262 121 Q C -0.558 175.258 176.000 -0.308 0.000 1.003 121 Q CA 0.389 56.015 55.803 -0.295 0.000 0.888 121 Q CB 0.589 29.219 28.738 -0.181 0.000 1.260 121 Q HN 0.574 nan 8.270 nan 0.000 0.435 122 H N 0.945 119.962 119.070 -0.089 0.000 2.707 122 H HA 0.116 4.672 4.556 0.000 0.000 0.359 122 H C 0.140 175.421 175.328 -0.079 0.000 1.113 122 H CA 0.847 56.849 56.048 -0.076 0.000 1.422 122 H CB 0.783 30.518 29.762 -0.046 0.000 1.443 122 H HN 0.668 nan 8.280 nan 0.000 0.591 123 T N 0.000 114.583 114.554 0.049 0.000 3.816 123 T HA 0.000 4.350 4.350 0.000 0.000 0.228 123 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 123 T CB 0.000 68.871 68.868 0.005 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658