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 1f6s_1_E DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc E 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.625 176.600 0.042 0.000 1.382 1 E CA 0.000 56.421 56.400 0.035 0.000 0.976 1 E CB 0.000 29.718 29.700 0.030 0.000 0.812 2 Q N 3.555 123.382 119.800 0.046 0.000 2.327 2 Q HA 0.397 4.737 4.340 -0.000 0.000 0.254 2 Q C -0.250 175.779 176.000 0.048 0.000 0.952 2 Q CA 0.195 56.038 55.803 0.067 0.000 0.884 2 Q CB 1.204 29.984 28.738 0.070 0.000 1.224 2 Q HN 0.527 nan 8.270 nan 0.000 0.422 3 L N 0.855 122.111 121.223 0.056 0.000 2.309 3 L HA 0.542 4.882 4.340 -0.000 0.000 0.261 3 L C 0.292 177.077 176.870 -0.141 0.000 1.021 3 L CA -0.906 53.908 54.840 -0.043 0.000 0.823 3 L CB 2.207 44.217 42.059 -0.082 0.000 1.366 3 L HN 0.645 nan 8.230 nan 0.000 0.423 4 T N -3.424 111.007 114.554 -0.204 0.000 2.895 4 T HA 0.260 4.610 4.350 -0.000 0.000 0.283 4 T C 0.758 175.210 174.700 -0.414 0.000 1.014 4 T CA -0.838 61.118 62.100 -0.240 0.000 1.037 4 T CB 1.737 70.546 68.868 -0.100 0.000 1.006 4 T HN 0.757 nan 8.240 nan 0.000 0.468 5 K N 0.382 120.536 120.400 -0.411 0.000 2.127 5 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 5 K C 1.817 178.403 176.600 -0.023 0.000 1.047 5 K CA 1.799 57.945 56.287 -0.235 0.000 0.927 5 K CB -1.162 31.398 32.500 0.101 0.000 0.716 5 K HN 0.562 nan 8.250 nan 0.000 0.450 6 c N 1.646 120.224 118.600 -0.038 0.000 2.435 6 c HA -0.002 4.568 4.570 -0.000 0.000 0.279 6 c C 2.422 176.536 174.090 0.039 0.000 1.321 6 c CA 0.757 57.088 56.329 0.002 0.000 1.752 6 c CB -0.751 41.730 42.510 -0.048 0.000 1.959 6 c HN 0.562 nan 8.230 nan 0.000 0.500 7 E N 0.372 120.554 120.200 -0.030 0.000 2.047 7 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 7 E C 2.137 178.733 176.600 -0.008 0.000 0.987 7 E CA 1.241 57.626 56.400 -0.024 0.000 0.799 7 E CB -0.199 29.464 29.700 -0.062 0.000 0.752 7 E HN 0.450 nan 8.360 nan 0.000 0.449 8 V N 1.222 121.098 119.914 -0.064 0.000 2.332 8 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 8 V C 2.018 178.131 176.094 0.032 0.000 1.055 8 V CA 1.713 63.985 62.300 -0.046 0.000 1.038 8 V CB -0.581 31.189 31.823 -0.088 0.000 0.651 8 V HN 0.200 nan 8.190 nan 0.000 0.450 9 F N 1.541 121.478 119.950 -0.022 0.000 2.091 9 F HA -0.280 4.247 4.527 0.000 0.000 0.299 9 F C 2.750 178.556 175.800 0.011 0.000 1.103 9 F CA 2.532 60.544 58.000 0.020 0.000 1.228 9 F CB -0.213 38.803 39.000 0.026 0.000 0.984 9 F HN 0.149 nan 8.300 nan 0.000 0.477 10 R N -0.156 120.474 120.500 0.217 0.000 2.090 10 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 10 R C 1.797 178.120 176.300 0.039 0.000 1.110 10 R CA 1.476 57.651 56.100 0.125 0.000 0.973 10 R CB -0.837 29.518 30.300 0.093 0.000 0.869 10 R HN 0.203 nan 8.270 nan 0.000 0.440 11 E N 1.717 121.926 120.200 0.014 0.000 2.051 11 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 11 E C 1.923 178.494 176.600 -0.049 0.000 0.991 11 E CA 1.108 57.498 56.400 -0.017 0.000 0.799 11 E CB -0.112 29.574 29.700 -0.023 0.000 0.748 11 E HN 0.454 nan 8.360 nan 0.000 0.449 12 L N 1.385 122.558 121.223 -0.084 0.000 2.660 12 L HA 0.038 4.378 4.340 -0.000 0.000 0.238 12 L C 2.026 178.810 176.870 -0.144 0.000 1.161 12 L CA -0.078 54.673 54.840 -0.148 0.000 0.937 12 L CB -0.310 41.624 42.059 -0.208 0.000 1.122 12 L HN -0.017 nan 8.230 nan 0.000 0.435 13 K N 1.754 122.103 120.400 -0.086 0.000 2.097 13 K HA -0.259 4.061 4.320 -0.000 0.000 0.214 13 K C 1.138 177.709 176.600 -0.048 0.000 1.052 13 K CA 2.282 58.540 56.287 -0.049 0.000 0.932 13 K CB -0.182 32.312 32.500 -0.010 0.000 0.716 13 K HN 0.337 nan 8.250 nan 0.000 0.455 14 D N -0.521 119.836 120.400 -0.071 0.000 2.378 14 D HA -0.065 4.575 4.640 -0.000 0.000 0.222 14 D C 1.211 177.459 176.300 -0.088 0.000 0.980 14 D CA 0.709 54.666 54.000 -0.072 0.000 0.907 14 D CB 0.103 40.843 40.800 -0.100 0.000 0.899 14 D HN 0.252 nan 8.370 nan 0.000 0.527 15 L N -0.158 120.995 121.223 -0.118 0.000 2.554 15 L HA 0.101 4.441 4.340 -0.000 0.000 0.225 15 L C 1.003 177.954 176.870 0.136 0.000 1.104 15 L CA -0.263 54.529 54.840 -0.079 0.000 0.866 15 L CB 0.061 41.895 42.059 -0.376 0.000 1.047 15 L HN -0.092 nan 8.230 nan 0.000 0.468 16 K N 0.915 121.363 120.400 0.079 0.000 2.511 16 K HA 0.002 4.322 4.320 -0.000 0.000 0.280 16 K C 1.280 177.958 176.600 0.129 0.000 1.008 16 K CA 0.972 57.319 56.287 0.101 0.000 1.050 16 K CB 0.307 32.835 32.500 0.047 0.000 0.889 16 K HN 0.228 nan 8.250 nan 0.000 0.484 17 G N 3.210 112.079 108.800 0.116 0.000 2.284 17 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.268 17 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.268 17 G C -0.014 174.936 174.900 0.083 0.000 0.980 17 G CA 0.753 45.898 45.100 0.076 0.000 0.631 17 G HN 0.778 nan 8.290 nan 0.000 0.548 18 Y N 1.385 121.718 120.300 0.054 0.000 2.721 18 Y HA 0.317 4.867 4.550 -0.000 0.000 0.329 18 Y C 1.611 177.534 175.900 0.038 0.000 1.211 18 Y CA 1.371 59.498 58.100 0.045 0.000 1.512 18 Y CB 0.408 38.898 38.460 0.051 0.000 1.249 18 Y HN 1.233 nan 8.280 nan 0.000 0.549 19 G N 3.518 112.122 108.800 -0.325 0.000 2.168 19 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.257 19 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.257 19 G C 0.952 175.802 174.900 -0.082 0.000 0.997 19 G CA 0.671 45.680 45.100 -0.151 0.000 0.708 19 G HN 2.085 nan 8.290 nan 0.000 0.520 20 G N -2.875 105.881 108.800 -0.073 0.000 2.148 20 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.254 20 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.254 20 G C 0.325 175.194 174.900 -0.051 0.000 0.981 20 G CA 0.615 45.684 45.100 -0.051 0.000 0.670 20 G HN 1.681 nan 8.290 nan 0.000 0.528 21 V N 1.700 121.579 119.914 -0.058 0.000 2.439 21 V HA 0.664 4.784 4.120 -0.000 0.000 0.282 21 V C 0.936 176.992 176.094 -0.063 0.000 1.039 21 V CA -0.073 62.135 62.300 -0.153 0.000 0.913 21 V CB 1.566 33.135 31.823 -0.422 0.000 0.983 21 V HN 0.841 nan 8.190 nan 0.000 0.460 22 S N 4.771 120.432 115.700 -0.066 0.000 2.632 22 S HA 0.509 4.979 4.470 -0.000 0.000 0.271 22 S C 1.016 175.629 174.600 0.021 0.000 1.260 22 S CA -0.786 57.418 58.200 0.006 0.000 1.010 22 S CB 1.122 64.337 63.200 0.024 0.000 0.965 22 S HN 0.503 nan 8.310 nan 0.000 0.534 23 L N 0.655 121.889 121.223 0.017 0.000 2.042 23 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 23 L C -0.736 176.103 176.870 -0.051 0.000 1.076 23 L CA 1.294 56.071 54.840 -0.105 0.000 0.749 23 L CB -1.957 39.755 42.059 -0.579 0.000 0.893 23 L HN 0.502 nan 8.230 nan 0.000 0.432 24 P HA -0.174 nan 4.420 nan 0.000 0.218 24 P C 1.255 178.577 177.300 0.036 0.000 1.148 24 P CA 1.314 64.529 63.100 0.191 0.000 0.822 24 P CB 0.059 31.902 31.700 0.238 0.000 0.784 25 E N -2.067 118.107 120.200 -0.044 0.000 2.107 25 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 25 E C 1.958 178.458 176.600 -0.168 0.000 0.982 25 E CA 0.849 57.150 56.400 -0.164 0.000 0.809 25 E CB -0.501 29.093 29.700 -0.176 0.000 0.756 25 E HN 0.368 nan 8.360 nan 0.000 0.459 26 W N 0.689 121.927 121.300 -0.103 0.000 2.379 26 W HA -0.181 4.479 4.660 -0.000 0.000 0.307 26 W C 2.282 178.735 176.519 -0.110 0.000 1.200 26 W CA 0.395 57.666 57.345 -0.122 0.000 1.297 26 W CB -0.139 29.251 29.460 -0.118 0.000 1.140 26 W HN -0.105 nan 8.180 nan 0.000 0.507 27 V N -0.346 119.676 119.914 0.180 0.000 2.332 27 V HA -0.391 3.729 4.120 -0.000 0.000 0.248 27 V C 2.107 178.195 176.094 -0.010 0.000 1.055 27 V CA 1.794 64.220 62.300 0.210 0.000 1.038 27 V CB -1.312 30.705 31.823 0.323 0.000 0.651 27 V HN 0.469 nan 8.190 nan 0.000 0.450 28 c N -0.043 118.285 118.600 -0.453 0.000 2.446 28 c HA -0.155 4.415 4.570 -0.000 0.000 0.277 28 c C 3.014 176.870 174.090 -0.389 0.000 1.275 28 c CA 1.883 57.533 56.329 -1.132 0.000 1.727 28 c CB -1.183 40.476 42.510 -1.418 0.000 2.010 28 c HN 0.655 nan 8.230 nan 0.000 0.486 29 T N 0.582 115.032 114.554 -0.174 0.000 2.737 29 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 29 T C 1.862 176.585 174.700 0.038 0.000 1.038 29 T CA 2.369 64.459 62.100 -0.016 0.000 1.144 29 T CB -0.712 68.146 68.868 -0.017 0.000 0.866 29 T HN 0.852 nan 8.240 nan 0.000 0.434 30 T N 0.396 114.968 114.554 0.030 0.000 2.915 30 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 30 T C 1.716 176.275 174.700 -0.235 0.000 1.071 30 T CA 0.573 62.639 62.100 -0.056 0.000 1.132 30 T CB -0.699 68.130 68.868 -0.065 0.000 0.878 30 T HN 0.306 nan 8.240 nan 0.000 0.479 31 F N 2.218 121.853 119.950 -0.525 0.000 2.186 31 F HA 0.034 4.561 4.527 -0.000 0.000 0.299 31 F C 2.045 177.528 175.800 -0.529 0.000 1.090 31 F CA 1.071 58.536 58.000 -0.891 0.000 1.307 31 F CB -0.361 38.146 39.000 -0.822 0.000 1.019 31 F HN 0.243 nan 8.300 nan 0.000 0.489 32 H N -1.341 117.538 119.070 -0.319 0.000 2.544 32 H HA 0.039 4.595 4.556 -0.000 0.000 0.269 32 H C 2.229 177.440 175.328 -0.196 0.000 0.970 32 H CA 1.530 57.417 56.048 -0.268 0.000 1.219 32 H CB -0.108 29.609 29.762 -0.076 0.000 1.421 32 H HN 0.349 nan 8.280 nan 0.000 0.555 33 T N -2.756 111.775 114.554 -0.037 0.000 2.939 33 T HA -0.038 4.312 4.350 -0.000 0.000 0.254 33 T C 1.822 176.493 174.700 -0.049 0.000 1.041 33 T CA 0.920 63.036 62.100 0.027 0.000 1.142 33 T CB -0.108 68.868 68.868 0.180 0.000 0.874 33 T HN 0.290 nan 8.240 nan 0.000 0.452 34 S N -0.419 115.203 115.700 -0.129 0.000 2.847 34 S HA 0.512 4.982 4.470 -0.000 0.000 0.254 34 S C 1.633 176.116 174.600 -0.195 0.000 1.039 34 S CA 0.344 58.471 58.200 -0.121 0.000 1.113 34 S CB -0.033 63.126 63.200 -0.069 0.000 1.092 34 S HN 1.216 nan 8.310 nan 0.000 0.620 35 G N 1.245 109.805 108.800 -0.400 0.000 2.233 35 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.270 35 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.270 35 G C 0.382 175.183 174.900 -0.165 0.000 1.011 35 G CA 0.497 45.296 45.100 -0.502 0.000 0.762 35 G HN 0.941 nan 8.290 nan 0.000 0.511 36 Y N -2.590 117.680 120.300 -0.051 0.000 4.936 36 Y HA -0.249 4.301 4.550 -0.000 0.000 0.260 36 Y C 0.999 176.882 175.900 -0.028 0.000 0.928 36 Y CA 0.579 58.675 58.100 -0.006 0.000 1.869 36 Y CB -1.395 37.123 38.460 0.096 0.000 1.344 36 Y HN 0.559 nan 8.280 nan 0.000 0.521 37 D N 1.274 121.728 120.400 0.090 0.000 2.313 37 D HA 0.210 4.850 4.640 -0.000 0.000 0.239 37 D C 1.138 177.458 176.300 0.032 0.000 1.142 37 D CA 0.596 54.630 54.000 0.056 0.000 0.847 37 D CB 1.178 41.998 40.800 0.034 0.000 1.082 37 D HN 0.223 nan 8.370 nan 0.000 0.480 38 T N 0.809 115.384 114.554 0.035 0.000 3.098 38 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 38 T C 0.988 175.734 174.700 0.077 0.000 1.145 38 T CA 0.915 63.039 62.100 0.040 0.000 1.092 38 T CB -0.110 68.783 68.868 0.041 0.000 0.908 38 T HN 0.507 nan 8.240 nan 0.000 0.526 39 Q N 0.456 120.297 119.800 0.068 0.000 2.179 39 Q HA 0.525 4.865 4.340 -0.000 0.000 0.213 39 Q C 0.489 176.531 176.000 0.070 0.000 0.833 39 Q CA -0.448 55.404 55.803 0.083 0.000 0.990 39 Q CB 0.731 29.508 28.738 0.065 0.000 1.132 39 Q HN 0.635 nan 8.270 nan 0.000 0.493 40 A N 1.535 124.386 122.820 0.053 0.000 2.477 40 A HA 0.385 4.705 4.320 -0.000 0.000 0.246 40 A C -0.165 177.426 177.584 0.011 0.000 1.078 40 A CA 0.311 52.361 52.037 0.021 0.000 0.770 40 A CB 0.141 19.142 19.000 0.002 0.000 1.011 40 A HN 0.366 nan 8.150 nan 0.000 0.494 41 I N 2.712 123.258 120.570 -0.041 0.000 2.534 41 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 41 I C -1.080 174.963 176.117 -0.123 0.000 1.094 41 I CA -0.532 60.685 61.300 -0.139 0.000 1.055 41 I CB 2.171 40.082 38.000 -0.149 0.000 1.225 41 I HN 0.300 nan 8.210 nan 0.000 0.435 42 V N 5.423 125.255 119.914 -0.137 0.000 2.487 42 V HA 0.292 4.412 4.120 -0.000 0.000 0.298 42 V C 0.043 176.079 176.094 -0.097 0.000 1.028 42 V CA -0.641 61.605 62.300 -0.090 0.000 0.860 42 V CB 1.986 33.776 31.823 -0.056 0.000 0.991 42 V HN 0.610 nan 8.190 nan 0.000 0.427 43 Q N 4.279 124.036 119.800 -0.072 0.000 2.844 43 Q HA 0.187 4.527 4.340 -0.000 0.000 0.235 43 Q C 0.363 176.343 176.000 -0.034 0.000 1.336 43 Q CA 0.192 55.963 55.803 -0.054 0.000 1.026 43 Q CB -0.022 28.693 28.738 -0.038 0.000 1.513 43 Q HN 0.840 nan 8.270 nan 0.000 0.577 44 N N 1.083 119.765 118.700 -0.031 0.000 2.267 44 N HA -0.123 4.617 4.740 -0.000 0.000 0.226 44 N C 1.093 176.595 175.510 -0.014 0.000 1.314 44 N CA -0.206 52.831 53.050 -0.023 0.000 0.887 44 N CB 0.650 39.125 38.487 -0.021 0.000 1.120 44 N HN 0.345 nan 8.380 nan 0.000 0.440 45 N N 0.607 119.299 118.700 -0.014 0.000 2.184 45 N HA -0.301 4.439 4.740 -0.000 0.000 0.188 45 N C 0.527 176.034 175.510 -0.004 0.000 0.923 45 N CA 2.552 55.596 53.050 -0.009 0.000 0.897 45 N CB -0.071 38.410 38.487 -0.011 0.000 1.060 45 N HN 0.643 nan 8.380 nan 0.000 0.763 46 D N -2.065 118.336 120.400 0.002 0.000 2.514 46 D HA 0.180 4.820 4.640 -0.000 0.000 0.225 46 D C -0.706 175.607 176.300 0.021 0.000 1.159 46 D CA -0.118 53.888 54.000 0.009 0.000 0.823 46 D CB 0.394 41.197 40.800 0.006 0.000 1.097 46 D HN 0.320 nan 8.370 nan 0.000 0.519 47 S N -1.464 114.252 115.700 0.026 0.000 2.648 47 S HA 0.741 5.211 4.470 -0.000 0.000 0.305 47 S C -0.233 174.389 174.600 0.037 0.000 1.094 47 S CA -0.639 57.593 58.200 0.053 0.000 0.983 47 S CB 1.883 65.129 63.200 0.077 0.000 1.101 47 S HN -0.074 nan 8.310 nan 0.000 0.514 48 T N 1.822 116.412 114.554 0.061 0.000 2.824 48 T HA 0.496 4.846 4.350 -0.000 0.000 0.280 48 T C -0.883 173.803 174.700 -0.023 0.000 0.995 48 T CA -0.581 61.488 62.100 -0.051 0.000 1.009 48 T CB 1.010 69.808 68.868 -0.115 0.000 0.955 48 T HN 0.694 nan 8.240 nan 0.000 0.452 49 E N 1.715 121.837 120.200 -0.131 0.000 2.187 49 E HA 0.402 4.752 4.350 -0.000 0.000 0.268 49 E C -1.261 175.288 176.600 -0.086 0.000 0.896 49 E CA -0.680 55.744 56.400 0.041 0.000 0.766 49 E CB 1.733 31.483 29.700 0.083 0.000 1.142 49 E HN 0.575 nan 8.360 nan 0.000 0.408 50 Y N 0.925 121.347 120.300 0.203 0.000 2.387 50 Y HA 0.537 5.087 4.550 0.000 0.000 0.336 50 Y C 1.068 177.089 175.900 0.203 0.000 1.067 50 Y CA -0.106 58.122 58.100 0.213 0.000 1.114 50 Y CB 2.011 40.648 38.460 0.294 0.000 1.208 50 Y HN 0.815 nan 8.280 nan 0.000 0.458 51 G N 1.225 110.212 108.800 0.311 0.000 2.698 51 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.233 51 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.233 51 G C 0.333 175.278 174.900 0.075 0.000 1.352 51 G CA 0.054 45.273 45.100 0.200 0.000 0.879 51 G HN 0.777 nan 8.290 nan 0.000 0.567 52 L N -0.956 120.238 121.223 -0.048 0.000 2.043 52 L HA 0.134 4.474 4.340 -0.000 0.000 0.212 52 L C 2.501 179.169 176.870 -0.336 0.000 1.075 52 L CA 2.918 57.593 54.840 -0.274 0.000 0.752 52 L CB -0.502 41.231 42.059 -0.543 0.000 0.891 52 L HN 0.524 nan 8.230 nan 0.000 0.432 53 F N -0.971 119.012 119.950 0.056 0.000 2.765 53 F HA 0.163 4.690 4.527 0.000 0.000 0.302 53 F C 0.847 176.878 175.800 0.386 0.000 1.111 53 F CA -0.339 57.781 58.000 0.200 0.000 1.359 53 F CB -0.248 38.791 39.000 0.065 0.000 1.097 53 F HN 0.025 nan 8.300 nan 0.000 0.577 54 Q N 1.031 121.039 119.800 0.347 0.000 2.453 54 Q HA -0.204 4.136 4.340 -0.000 0.000 0.330 54 Q C -0.280 175.931 176.000 0.352 0.000 1.417 54 Q CA 0.577 56.559 55.803 0.298 0.000 0.902 54 Q CB -2.015 26.866 28.738 0.238 0.000 1.154 54 Q HN 0.472 nan 8.270 nan 0.000 0.395 55 I N 1.855 122.611 120.570 0.310 0.000 2.496 55 I HA -0.005 4.165 4.170 -0.000 0.000 0.285 55 I C 1.125 177.508 176.117 0.442 0.000 1.080 55 I CA -0.322 61.126 61.300 0.246 0.000 1.404 55 I CB 0.561 38.557 38.000 -0.007 0.000 1.403 55 I HN 0.264 nan 8.210 nan 0.000 0.539 56 N N 5.243 124.242 118.700 0.499 0.000 2.515 56 N HA 0.047 4.787 4.740 -0.000 0.000 0.279 56 N C 0.123 175.895 175.510 0.436 0.000 1.164 56 N CA -0.751 52.575 53.050 0.459 0.000 0.982 56 N CB 0.419 39.139 38.487 0.389 0.000 1.170 56 N HN 0.558 nan 8.380 nan 0.000 0.474 57 N N 0.351 119.279 118.700 0.381 0.000 2.410 57 N HA 0.013 4.753 4.740 -0.000 0.000 0.231 57 N C 0.031 175.644 175.510 0.172 0.000 1.172 57 N CA 0.028 53.250 53.050 0.287 0.000 0.849 57 N CB 0.237 38.933 38.487 0.348 0.000 1.116 57 N HN 0.699 nan 8.380 nan 0.000 0.485 58 K N 0.147 120.636 120.400 0.147 0.000 2.273 58 K HA 0.233 4.553 4.320 -0.000 0.000 0.206 58 K C 1.524 178.100 176.600 -0.039 0.000 1.072 58 K CA 0.571 56.894 56.287 0.059 0.000 0.953 58 K CB 0.323 32.863 32.500 0.066 0.000 1.043 58 K HN 0.296 nan 8.250 nan 0.000 0.477 59 I N -3.867 116.610 120.570 -0.155 0.000 4.655 59 I HA 0.241 4.411 4.170 -0.000 0.000 0.333 59 I C 0.715 176.504 176.117 -0.548 0.000 1.312 59 I CA -0.484 60.569 61.300 -0.412 0.000 1.270 59 I CB 0.171 37.782 38.000 -0.648 0.000 1.318 59 I HN 0.068 nan 8.210 nan 0.000 0.456 60 W N 2.519 123.852 121.300 0.054 0.000 2.644 60 W HA 0.284 4.944 4.660 -0.000 0.000 0.279 60 W C 1.200 177.778 176.519 0.097 0.000 1.164 60 W CA 0.623 57.997 57.345 0.048 0.000 1.457 60 W CB 0.053 29.516 29.460 0.004 0.000 1.087 60 W HN 0.326 nan 8.180 nan 0.000 0.573 61 c N 0.695 119.489 118.600 0.323 0.000 2.889 61 c HA 0.812 5.382 4.570 -0.000 0.000 0.307 61 c C -0.371 173.763 174.090 0.073 0.000 1.251 61 c CA -1.628 54.811 56.329 0.182 0.000 1.593 61 c CB 1.065 43.701 42.510 0.209 0.000 2.104 61 c HN 0.291 nan 8.230 nan 0.000 0.476 62 K N 1.083 121.475 120.400 -0.014 0.000 2.164 62 K HA 0.842 5.162 4.320 -0.000 0.000 0.258 62 K C -0.892 175.665 176.600 -0.071 0.000 0.951 62 K CA -0.162 56.112 56.287 -0.022 0.000 0.844 62 K CB 1.520 34.002 32.500 -0.031 0.000 1.099 62 K HN 0.871 nan 8.250 nan 0.000 0.435 63 D N 0.678 121.063 120.400 -0.026 0.000 2.781 63 D HA 0.183 4.823 4.640 -0.000 0.000 0.295 63 D C -0.191 176.117 176.300 0.012 0.000 1.143 63 D CA -0.536 53.444 54.000 -0.033 0.000 1.076 63 D CB 0.368 41.178 40.800 0.016 0.000 1.444 63 D HN 0.476 nan 8.370 nan 0.000 0.567 64 D N -0.538 119.879 120.400 0.029 0.000 2.103 64 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 64 D C 1.755 178.084 176.300 0.048 0.000 0.978 64 D CA 1.052 55.071 54.000 0.031 0.000 0.829 64 D CB 0.025 40.844 40.800 0.032 0.000 0.981 64 D HN 0.458 nan 8.370 nan 0.000 0.464 65 Q N 0.007 119.851 119.800 0.073 0.000 2.062 65 Q HA -0.130 4.210 4.340 -0.000 0.000 0.209 65 Q C 0.786 176.825 176.000 0.066 0.000 0.996 65 Q CA 0.945 56.792 55.803 0.073 0.000 0.859 65 Q CB 0.129 28.925 28.738 0.096 0.000 0.920 65 Q HN 0.064 nan 8.270 nan 0.000 0.415 66 N N -0.649 118.097 118.700 0.076 0.000 2.800 66 N HA 0.139 4.879 4.740 -0.000 0.000 0.240 66 N C -2.432 173.116 175.510 0.064 0.000 1.096 66 N CA -1.609 51.485 53.050 0.072 0.000 0.877 66 N CB 1.421 39.956 38.487 0.081 0.000 1.138 66 N HN -0.066 nan 8.380 nan 0.000 0.509 67 P HA -0.070 nan 4.420 nan 0.000 0.217 67 P C 1.105 178.425 177.300 0.034 0.000 1.151 67 P CA 0.861 63.981 63.100 0.033 0.000 0.828 67 P CB 0.158 31.873 31.700 0.025 0.000 0.788 68 H N -0.201 118.865 119.070 -0.007 0.000 2.561 68 H HA 0.073 4.629 4.556 -0.000 0.000 0.278 68 H C 0.363 175.677 175.328 -0.023 0.000 1.014 68 H CA 0.516 56.555 56.048 -0.015 0.000 1.211 68 H CB -0.431 29.323 29.762 -0.014 0.000 1.365 68 H HN 0.023 nan 8.280 nan 0.000 0.594 69 S N 0.401 116.163 115.700 0.104 0.000 2.643 69 S HA -0.116 4.354 4.470 -0.000 0.000 0.310 69 S C 1.737 176.345 174.600 0.013 0.000 1.253 69 S CA 0.474 58.705 58.200 0.052 0.000 1.047 69 S CB 0.321 63.542 63.200 0.035 0.000 0.767 69 S HN 0.619 nan 8.310 nan 0.000 0.498 70 S N 3.918 119.606 115.700 -0.020 0.000 2.442 70 S HA -0.181 4.289 4.470 -0.000 0.000 0.236 70 S C 0.870 175.426 174.600 -0.074 0.000 1.007 70 S CA 1.086 59.251 58.200 -0.058 0.000 0.965 70 S CB -1.031 62.097 63.200 -0.119 0.000 0.773 70 S HN 1.063 nan 8.310 nan 0.000 0.504 71 N N 0.428 119.091 118.700 -0.062 0.000 2.669 71 N HA -0.167 4.573 4.740 -0.000 0.000 0.266 71 N C 0.427 175.929 175.510 -0.014 0.000 1.024 71 N CA 0.464 53.502 53.050 -0.020 0.000 0.766 71 N CB -0.963 37.513 38.487 -0.019 0.000 0.898 71 N HN 0.606 nan 8.380 nan 0.000 0.548 72 I N -0.487 120.052 120.570 -0.051 0.000 2.361 72 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 72 I C 2.042 178.240 176.117 0.134 0.000 1.133 72 I CA 1.009 62.304 61.300 -0.009 0.000 1.413 72 I CB -0.177 37.726 38.000 -0.161 0.000 1.073 72 I HN 0.557 nan 8.210 nan 0.000 0.424 73 c N 0.415 119.151 118.600 0.227 0.000 2.562 73 c HA 0.080 4.650 4.570 -0.000 0.000 0.266 73 c C 1.225 175.389 174.090 0.122 0.000 1.382 73 c CA -0.148 56.315 56.329 0.223 0.000 1.742 73 c CB -2.030 40.678 42.510 0.330 0.000 1.812 73 c HN 0.697 nan 8.230 nan 0.000 0.559 74 N N 0.531 119.275 118.700 0.073 0.000 2.671 74 N HA -0.209 4.531 4.740 -0.000 0.000 0.261 74 N C -0.825 174.680 175.510 -0.009 0.000 1.053 74 N CA 0.755 53.816 53.050 0.019 0.000 0.732 74 N CB -1.063 37.432 38.487 0.014 0.000 0.887 74 N HN 0.701 nan 8.380 nan 0.000 0.546 75 I N -0.609 119.937 120.570 -0.040 0.000 2.842 75 I HA 0.257 4.427 4.170 -0.000 0.000 0.296 75 I C -0.699 175.285 176.117 -0.221 0.000 1.538 75 I CA -0.782 60.436 61.300 -0.136 0.000 0.994 75 I CB 1.801 39.697 38.000 -0.174 0.000 1.372 75 I HN 0.157 nan 8.210 nan 0.000 0.478 76 S N 3.663 119.202 115.700 -0.270 0.000 2.510 76 S HA 0.125 4.595 4.470 -0.000 0.000 0.279 76 S C 1.103 175.410 174.600 -0.489 0.000 1.284 76 S CA -0.487 57.539 58.200 -0.290 0.000 1.059 76 S CB 0.544 63.612 63.200 -0.219 0.000 0.901 76 S HN 0.747 nan 8.310 nan 0.000 0.491 77 c N 3.518 121.824 118.600 -0.489 0.000 2.403 77 c HA -0.118 4.452 4.570 -0.000 0.000 0.282 77 c C 2.264 175.960 174.090 -0.657 0.000 1.297 77 c CA 0.974 56.881 56.329 -0.704 0.000 1.785 77 c CB -1.296 40.526 42.510 -1.148 0.000 1.963 77 c HN 0.955 nan 8.230 nan 0.000 0.507 78 D N 0.425 120.557 120.400 -0.447 0.000 2.310 78 D HA -0.145 4.495 4.640 -0.000 0.000 0.212 78 D C 1.534 177.727 176.300 -0.178 0.000 0.965 78 D CA 0.729 54.600 54.000 -0.215 0.000 0.879 78 D CB -0.443 40.283 40.800 -0.123 0.000 0.921 78 D HN 0.381 nan 8.370 nan 0.000 0.510 79 K N 0.246 120.439 120.400 -0.345 0.000 2.515 79 K HA -0.001 4.319 4.320 -0.000 0.000 0.196 79 K C 1.111 177.641 176.600 -0.117 0.000 1.038 79 K CA 0.205 56.325 56.287 -0.280 0.000 0.967 79 K CB -0.276 31.983 32.500 -0.401 0.000 0.780 79 K HN 0.418 nan 8.250 nan 0.000 0.483 80 F N -0.213 119.744 119.950 0.012 0.000 2.641 80 F HA 0.161 4.688 4.527 -0.000 0.000 0.302 80 F C 1.369 177.233 175.800 0.106 0.000 1.098 80 F CA -0.282 57.763 58.000 0.076 0.000 1.318 80 F CB 0.316 39.388 39.000 0.119 0.000 1.035 80 F HN -0.159 nan 8.300 nan 0.000 0.551 81 L N -0.251 121.103 121.223 0.219 0.000 2.766 81 L HA 0.138 4.478 4.340 -0.000 0.000 0.242 81 L C 0.273 177.211 176.870 0.113 0.000 1.136 81 L CA -0.283 54.662 54.840 0.176 0.000 0.933 81 L CB -0.280 41.881 42.059 0.169 0.000 1.241 81 L HN 0.081 nan 8.230 nan 0.000 0.522 82 D N -1.775 118.683 120.400 0.097 0.000 2.478 82 D HA 0.037 4.677 4.640 -0.000 0.000 0.274 82 D C 0.341 176.681 176.300 0.067 0.000 1.234 82 D CA -0.432 53.608 54.000 0.066 0.000 1.069 82 D CB 0.501 41.328 40.800 0.046 0.000 1.113 82 D HN -0.177 nan 8.370 nan 0.000 0.571 83 D N -1.633 118.795 120.400 0.048 0.000 2.339 83 D HA 0.018 4.658 4.640 -0.000 0.000 0.217 83 D C -0.424 175.898 176.300 0.037 0.000 1.050 83 D CA 0.265 54.289 54.000 0.039 0.000 0.856 83 D CB -0.090 40.726 40.800 0.027 0.000 0.922 83 D HN 0.378 nan 8.370 nan 0.000 0.518 84 D N 0.728 121.155 120.400 0.046 0.000 2.359 84 D HA 0.125 4.765 4.640 -0.000 0.000 0.230 84 D C 0.979 177.319 176.300 0.067 0.000 1.118 84 D CA -0.308 53.718 54.000 0.043 0.000 0.844 84 D CB 0.897 41.718 40.800 0.034 0.000 1.059 84 D HN -0.082 nan 8.370 nan 0.000 0.493 85 L N 2.894 124.150 121.223 0.055 0.000 2.591 85 L HA 0.013 4.353 4.340 -0.000 0.000 0.228 85 L C 2.286 179.185 176.870 0.049 0.000 1.133 85 L CA 0.507 55.393 54.840 0.077 0.000 0.880 85 L CB -0.479 41.619 42.059 0.065 0.000 1.033 85 L HN 0.514 nan 8.230 nan 0.000 0.450 86 T N -2.212 112.358 114.554 0.027 0.000 2.737 86 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 86 T C 1.442 176.145 174.700 0.005 0.000 1.040 86 T CA 1.696 63.795 62.100 -0.002 0.000 1.142 86 T CB -0.368 68.499 68.868 -0.001 0.000 0.861 86 T HN 0.478 nan 8.240 nan 0.000 0.456 87 D N 1.161 121.600 120.400 0.065 0.000 2.249 87 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 87 D C 1.365 177.782 176.300 0.195 0.000 0.962 87 D CA 0.710 54.780 54.000 0.118 0.000 0.860 87 D CB -0.732 40.150 40.800 0.136 0.000 0.955 87 D HN 0.358 nan 8.370 nan 0.000 0.505 88 D N 0.831 121.336 120.400 0.175 0.000 2.117 88 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 88 D C 2.148 178.257 176.300 -0.317 0.000 0.987 88 D CA 0.851 54.803 54.000 -0.079 0.000 0.829 88 D CB -0.183 40.668 40.800 0.084 0.000 0.961 88 D HN 0.259 nan 8.370 nan 0.000 0.460 89 I N 0.160 120.577 120.570 -0.255 0.000 2.286 89 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 89 I C 2.266 178.152 176.117 -0.385 0.000 1.115 89 I CA 0.845 61.883 61.300 -0.437 0.000 1.392 89 I CB -0.208 37.607 38.000 -0.309 0.000 1.065 89 I HN 0.060 nan 8.210 nan 0.000 0.418 90 M N -0.444 119.025 119.600 -0.218 0.000 2.086 90 M HA -0.283 4.197 4.480 -0.000 0.000 0.261 90 M C 2.692 178.880 176.300 -0.187 0.000 1.067 90 M CA 1.689 56.886 55.300 -0.173 0.000 1.116 90 M CB -0.607 31.955 32.600 -0.064 0.000 1.348 90 M HN 0.474 nan 8.290 nan 0.000 0.407 91 c N 0.165 118.669 118.600 -0.160 0.000 2.425 91 c HA -0.089 4.481 4.570 -0.000 0.000 0.277 91 c C 2.684 176.559 174.090 -0.359 0.000 1.280 91 c CA 0.796 57.026 56.329 -0.165 0.000 1.744 91 c CB -0.723 41.733 42.510 -0.091 0.000 1.989 91 c HN 0.385 nan 8.230 nan 0.000 0.491 92 V N 0.963 120.573 119.914 -0.506 0.000 2.407 92 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 92 V C 2.557 178.426 176.094 -0.376 0.000 1.055 92 V CA 2.151 64.130 62.300 -0.536 0.000 1.049 92 V CB -0.663 30.556 31.823 -1.006 0.000 0.662 92 V HN 0.579 nan 8.190 nan 0.000 0.455 93 K N -0.411 119.732 120.400 -0.428 0.000 2.097 93 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 93 K C 2.314 178.821 176.600 -0.155 0.000 1.050 93 K CA 0.861 56.891 56.287 -0.429 0.000 0.938 93 K CB -0.154 31.974 32.500 -0.621 0.000 0.718 93 K HN 0.283 nan 8.250 nan 0.000 0.442 94 K N 1.031 121.343 120.400 -0.147 0.000 2.057 94 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 94 K C 2.098 178.650 176.600 -0.080 0.000 1.049 94 K CA 1.242 57.511 56.287 -0.030 0.000 0.931 94 K CB -0.305 32.221 32.500 0.042 0.000 0.714 94 K HN 0.186 nan 8.250 nan 0.000 0.440 95 I N 1.130 121.465 120.570 -0.392 0.000 2.179 95 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 95 I C 2.390 178.410 176.117 -0.160 0.000 1.088 95 I CA 1.058 61.954 61.300 -0.672 0.000 1.357 95 I CB -0.333 37.008 38.000 -1.098 0.000 1.051 95 I HN 0.052 nan 8.210 nan 0.000 0.409 96 L N 0.333 121.570 121.223 0.023 0.000 2.012 96 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 96 L C 2.145 179.111 176.870 0.159 0.000 1.073 96 L CA 1.383 56.332 54.840 0.182 0.000 0.748 96 L CB -0.733 41.523 42.059 0.328 0.000 0.891 96 L HN 0.306 nan 8.230 nan 0.000 0.431 97 D N -0.136 120.368 120.400 0.173 0.000 2.219 97 D HA -0.139 4.500 4.640 -0.000 0.000 0.205 97 D C 2.098 178.468 176.300 0.116 0.000 0.970 97 D CA 1.176 55.263 54.000 0.144 0.000 0.851 97 D CB 0.131 41.024 40.800 0.155 0.000 0.943 97 D HN 0.365 nan 8.370 nan 0.000 0.488 98 K N -0.251 120.229 120.400 0.135 0.000 2.190 98 K HA 0.038 4.358 4.320 -0.000 0.000 0.202 98 K C 1.807 178.504 176.600 0.161 0.000 1.045 98 K CA 0.474 56.863 56.287 0.170 0.000 0.976 98 K CB 0.826 33.504 32.500 0.296 0.000 0.849 98 K HN 0.052 nan 8.250 nan 0.000 0.468 99 V N -2.969 117.040 119.914 0.158 0.000 3.432 99 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 99 V C 0.528 176.687 176.094 0.107 0.000 1.464 99 V CA -0.001 62.386 62.300 0.145 0.000 1.046 99 V CB -0.157 31.794 31.823 0.214 0.000 0.887 99 V HN 0.346 nan 8.190 nan 0.000 0.441 100 G N 1.062 109.922 108.800 0.102 0.000 2.855 100 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.352 100 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.352 100 G C 0.182 175.177 174.900 0.158 0.000 1.415 100 G CA 0.117 45.278 45.100 0.102 0.000 0.871 100 G HN 0.761 nan 8.290 nan 0.000 0.543 101 I N 0.902 121.528 120.570 0.092 0.000 2.502 101 I HA -0.150 4.020 4.170 -0.000 0.000 0.258 101 I C 2.154 178.361 176.117 0.150 0.000 1.172 101 I CA 2.315 63.653 61.300 0.064 0.000 1.430 101 I CB -0.569 37.178 38.000 -0.423 0.000 1.086 101 I HN 0.564 nan 8.210 nan 0.000 0.440 102 N N -1.114 117.637 118.700 0.085 0.000 2.519 102 N HA -0.258 4.482 4.740 -0.000 0.000 0.186 102 N C 1.666 177.217 175.510 0.070 0.000 1.062 102 N CA 0.742 53.839 53.050 0.079 0.000 0.910 102 N CB -0.279 38.238 38.487 0.050 0.000 0.958 102 N HN 0.509 nan 8.380 nan 0.000 0.445 103 Y N 0.560 120.804 120.300 -0.094 0.000 2.256 103 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 103 Y C 0.203 175.846 175.900 -0.429 0.000 1.155 103 Y CA 0.985 58.863 58.100 -0.370 0.000 1.203 103 Y CB 0.079 38.045 38.460 -0.823 0.000 0.980 103 Y HN 0.085 nan 8.280 nan 0.000 0.530 104 W N 2.312 123.644 121.300 0.054 0.000 2.292 104 W HA 0.215 4.875 4.660 -0.000 0.000 0.352 104 W C 0.442 176.955 176.519 -0.010 0.000 0.962 104 W CA -0.748 56.607 57.345 0.016 0.000 1.496 104 W CB 0.364 29.906 29.460 0.136 0.000 1.381 104 W HN 0.136 nan 8.180 nan 0.000 0.363 105 L N 2.788 124.039 121.223 0.046 0.000 2.129 105 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 105 L C 2.450 179.360 176.870 0.066 0.000 1.087 105 L CA 1.566 56.426 54.840 0.034 0.000 0.757 105 L CB -0.903 41.138 42.059 -0.030 0.000 0.896 105 L HN 0.379 nan 8.230 nan 0.000 0.434 106 A N -0.859 122.018 122.820 0.095 0.000 2.070 106 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 106 A C 2.275 179.860 177.584 0.002 0.000 1.159 106 A CA 1.475 53.530 52.037 0.030 0.000 0.656 106 A CB -0.812 18.228 19.000 0.066 0.000 0.800 106 A HN 0.546 nan 8.150 nan 0.000 0.453 107 H N 0.281 119.348 119.070 -0.005 0.000 2.276 107 H HA -0.097 4.459 4.556 0.000 0.000 0.301 107 H C 2.007 177.288 175.328 -0.078 0.000 1.073 107 H CA 2.065 58.067 56.048 -0.077 0.000 1.311 107 H CB -0.257 29.453 29.762 -0.087 0.000 1.379 107 H HN 0.508 nan 8.280 nan 0.000 0.494 108 K N 0.167 120.651 120.400 0.139 0.000 2.148 108 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 108 K C 2.205 178.770 176.600 -0.059 0.000 1.050 108 K CA 0.985 57.302 56.287 0.050 0.000 0.942 108 K CB -0.066 32.508 32.500 0.123 0.000 0.724 108 K HN 0.297 nan 8.250 nan 0.000 0.446 109 A N -0.061 122.724 122.820 -0.058 0.000 1.975 109 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 109 A C 1.327 178.840 177.584 -0.119 0.000 1.170 109 A CA 0.845 52.838 52.037 -0.074 0.000 0.656 109 A CB 0.165 19.131 19.000 -0.058 0.000 0.821 109 A HN 0.283 nan 8.150 nan 0.000 0.449 110 L N -2.878 118.233 121.223 -0.186 0.000 3.360 110 L HA 0.248 4.588 4.340 -0.000 0.000 0.303 110 L C 0.211 176.966 176.870 -0.191 0.000 1.218 110 L CA 0.271 54.985 54.840 -0.210 0.000 1.059 110 L CB 0.494 42.299 42.059 -0.423 0.000 1.468 110 L HN 0.232 nan 8.230 nan 0.000 0.614 111 c N -0.926 117.508 118.600 -0.276 0.000 2.778 111 c HA 0.402 4.972 4.570 -0.000 0.000 0.252 111 c C 1.374 175.215 174.090 -0.414 0.000 1.693 111 c CA -0.232 55.905 56.329 -0.320 0.000 1.724 111 c CB -0.772 41.505 42.510 -0.389 0.000 3.153 111 c HN 0.317 nan 8.230 nan 0.000 0.493 112 S N 1.564 117.086 115.700 -0.297 0.000 2.664 112 S HA 0.169 4.639 4.470 -0.000 0.000 0.245 112 S C -0.038 174.505 174.600 -0.096 0.000 1.019 112 S CA -0.211 57.844 58.200 -0.242 0.000 0.996 112 S CB -0.106 62.964 63.200 -0.217 0.000 0.878 112 S HN 0.900 nan 8.310 nan 0.000 0.493 113 E N 0.180 120.351 120.200 -0.049 0.000 2.400 113 E HA 0.370 4.720 4.350 -0.000 0.000 0.285 113 E C -1.464 175.171 176.600 0.059 0.000 1.005 113 E CA -1.146 55.257 56.400 0.005 0.000 0.816 113 E CB 0.541 30.240 29.700 -0.001 0.000 1.220 113 E HN -0.055 nan 8.360 nan 0.000 0.426 114 K N 2.503 122.941 120.400 0.063 0.000 3.974 114 K HA -0.170 4.150 4.320 -0.000 0.000 0.280 114 K C 0.103 176.801 176.600 0.163 0.000 0.949 114 K CA 0.658 56.995 56.287 0.083 0.000 0.817 114 K CB -1.328 31.210 32.500 0.064 0.000 1.535 114 K HN 0.624 nan 8.250 nan 0.000 0.444 115 L N 0.170 121.505 121.223 0.188 0.000 2.653 115 L HA 0.025 4.365 4.340 -0.000 0.000 0.231 115 L C 1.550 178.592 176.870 0.287 0.000 1.153 115 L CA -0.244 54.811 54.840 0.359 0.000 0.933 115 L CB 0.003 42.215 42.059 0.255 0.000 1.175 115 L HN 0.319 nan 8.230 nan 0.000 0.473 116 D N 1.142 121.620 120.400 0.131 0.000 2.144 116 D HA -0.217 4.423 4.640 -0.000 0.000 0.199 116 D C 2.045 178.346 176.300 0.001 0.000 0.984 116 D CA 1.431 55.472 54.000 0.067 0.000 0.834 116 D CB 0.095 40.908 40.800 0.022 0.000 0.955 116 D HN 0.581 nan 8.370 nan 0.000 0.465 117 Q N -0.265 119.460 119.800 -0.125 0.000 2.297 117 Q HA -0.169 4.171 4.340 -0.000 0.000 0.208 117 Q C 1.421 177.190 176.000 -0.384 0.000 0.981 117 Q CA 1.096 56.703 55.803 -0.327 0.000 0.876 117 Q CB -0.693 27.725 28.738 -0.534 0.000 0.921 117 Q HN 0.402 nan 8.270 nan 0.000 0.446 118 W N 1.286 122.610 121.300 0.040 0.000 3.047 118 W HA 0.302 4.962 4.660 0.000 0.000 0.250 118 W C 0.214 176.811 176.519 0.130 0.000 1.314 118 W CA -0.729 56.668 57.345 0.087 0.000 1.540 118 W CB 0.241 29.780 29.460 0.132 0.000 1.127 118 W HN -0.011 nan 8.180 nan 0.000 0.679 119 L N 0.146 121.493 121.223 0.208 0.000 2.473 119 L HA -0.015 4.325 4.340 -0.000 0.000 0.268 119 L C 1.635 178.433 176.870 -0.120 0.000 1.215 119 L CA -0.489 54.382 54.840 0.051 0.000 0.823 119 L CB 0.374 42.425 42.059 -0.013 0.000 1.099 119 L HN 0.061 nan 8.230 nan 0.000 0.483 120 c N 1.994 120.344 118.600 -0.417 0.000 7.537 120 c HA 0.442 5.012 4.570 -0.000 0.000 0.274 120 c C 0.809 174.769 174.090 -0.217 0.000 1.318 120 c CA 1.112 57.250 56.329 -0.317 0.000 1.943 120 c CB 0.038 42.269 42.510 -0.465 0.000 1.883 120 c HN 0.975 nan 8.230 nan 0.000 0.359 121 E N 0.000 120.063 120.200 -0.228 0.000 2.725 121 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 121 E CA 0.000 56.313 56.400 -0.144 0.000 0.976 121 E CB 0.000 29.637 29.700 -0.105 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440