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 2g4n_1_B DATA FIRST_RESID 1 DATA SEQUENCE EQLTKcEVFR ELKDLKGYGG VSLPEWVcTT FHTSGYDTQA IVQNNDSTEY DATA SEQUENCE GLFQINNKIW cKDDQNPHSS NIcNIScDKF LDDDLTDDIM cVKKILDKVG DATA SEQUENCE INYWLAHKAL cSEKLDQWLc EK 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 0.000 176.632 176.600 0.054 0.000 1.382 1 E CA 0.000 56.426 56.400 0.044 0.000 0.976 1 E CB 0.000 29.720 29.700 0.034 0.000 0.812 2 Q N 2.348 122.183 119.800 0.058 0.000 2.406 2 Q HA 0.372 4.712 4.340 0.000 0.000 0.242 2 Q C -1.055 174.991 176.000 0.077 0.000 1.036 2 Q CA -0.129 55.723 55.803 0.082 0.000 0.904 2 Q CB 0.517 29.303 28.738 0.081 0.000 1.244 2 Q HN 0.526 nan 8.270 nan 0.000 0.478 3 L N 2.188 123.455 121.223 0.074 0.000 2.453 3 L HA 0.420 4.760 4.340 0.000 0.000 0.261 3 L C 0.849 177.707 176.870 -0.019 0.000 1.179 3 L CA -0.473 54.369 54.840 0.003 0.000 0.813 3 L CB 0.834 42.852 42.059 -0.068 0.000 1.110 3 L HN 0.654 nan 8.230 nan 0.000 0.466 4 T N -2.427 112.069 114.554 -0.097 0.000 2.912 4 T HA 0.194 4.544 4.350 0.000 0.000 0.280 4 T C 0.878 175.335 174.700 -0.405 0.000 0.989 4 T CA -0.824 61.199 62.100 -0.129 0.000 0.995 4 T CB 1.641 70.485 68.868 -0.040 0.000 1.077 4 T HN 0.663 nan 8.240 nan 0.000 0.531 5 K N -0.403 119.824 120.400 -0.290 0.000 2.052 5 K HA -0.203 4.117 4.320 0.000 0.000 0.215 5 K C 1.902 178.430 176.600 -0.120 0.000 1.053 5 K CA 2.248 58.408 56.287 -0.211 0.000 0.934 5 K CB -0.651 31.885 32.500 0.060 0.000 0.717 5 K HN 0.712 nan 8.250 nan 0.000 0.450 6 c N 0.678 119.234 118.600 -0.073 0.000 2.504 6 c HA 0.099 4.669 4.570 0.000 0.000 0.279 6 c C 2.164 176.275 174.090 0.035 0.000 1.358 6 c CA 0.088 56.411 56.329 -0.010 0.000 1.747 6 c CB -0.549 41.921 42.510 -0.067 0.000 2.037 6 c HN 0.576 nan 8.230 nan 0.000 0.503 7 E N 0.807 120.986 120.200 -0.035 0.000 2.114 7 E HA -0.230 4.120 4.350 0.000 0.000 0.199 7 E C 2.032 178.600 176.600 -0.054 0.000 1.008 7 E CA 1.631 58.007 56.400 -0.040 0.000 0.810 7 E CB -0.175 29.486 29.700 -0.066 0.000 0.739 7 E HN 0.486 nan 8.360 nan 0.000 0.456 8 V N 0.768 120.600 119.914 -0.136 0.000 2.427 8 V HA -0.233 3.887 4.120 0.000 0.000 0.248 8 V C 1.908 178.000 176.094 -0.002 0.000 1.051 8 V CA 1.675 63.896 62.300 -0.132 0.000 1.048 8 V CB -0.510 31.133 31.823 -0.299 0.000 0.666 8 V HN 0.231 nan 8.190 nan 0.000 0.456 9 F N 1.358 121.262 119.950 -0.078 0.000 2.051 9 F HA -0.215 4.312 4.527 -0.000 0.000 0.296 9 F C 2.596 178.387 175.800 -0.016 0.000 1.122 9 F CA 1.944 59.935 58.000 -0.014 0.000 1.201 9 F CB -0.228 38.776 39.000 0.007 0.000 0.978 9 F HN -0.051 nan 8.300 nan 0.000 0.472 10 R N 0.658 121.279 120.500 0.202 0.000 2.115 10 R HA -0.214 4.126 4.340 0.000 0.000 0.239 10 R C 2.146 178.426 176.300 -0.035 0.000 1.133 10 R CA 2.307 58.450 56.100 0.071 0.000 0.935 10 R CB -0.892 29.458 30.300 0.084 0.000 0.853 10 R HN 0.412 nan 8.270 nan 0.000 0.433 11 E N 0.206 120.388 120.200 -0.031 0.000 2.265 11 E HA -0.111 4.239 4.350 0.000 0.000 0.196 11 E C 1.029 177.579 176.600 -0.083 0.000 0.996 11 E CA 0.658 57.028 56.400 -0.050 0.000 0.832 11 E CB 0.043 29.718 29.700 -0.041 0.000 0.756 11 E HN 0.330 nan 8.360 nan 0.000 0.491 12 L N 1.061 122.215 121.223 -0.116 0.000 2.653 12 L HA 0.075 4.415 4.340 0.000 0.000 0.232 12 L C 2.002 178.757 176.870 -0.192 0.000 1.169 12 L CA -0.091 54.653 54.840 -0.160 0.000 0.951 12 L CB -0.225 41.734 42.059 -0.168 0.000 1.181 12 L HN 0.008 nan 8.230 nan 0.000 0.460 13 K N 1.304 121.598 120.400 -0.176 0.000 2.077 13 K HA -0.257 4.063 4.320 0.000 0.000 0.213 13 K C 1.012 177.532 176.600 -0.133 0.000 1.051 13 K CA 1.899 58.083 56.287 -0.172 0.000 0.929 13 K CB 0.049 32.481 32.500 -0.113 0.000 0.715 13 K HN 0.291 nan 8.250 nan 0.000 0.451 14 D N 0.239 120.564 120.400 -0.125 0.000 2.371 14 D HA -0.028 4.612 4.640 0.000 0.000 0.221 14 D C 1.557 177.784 176.300 -0.121 0.000 0.986 14 D CA 0.335 54.269 54.000 -0.109 0.000 0.899 14 D CB 0.143 40.871 40.800 -0.119 0.000 0.902 14 D HN 0.256 nan 8.370 nan 0.000 0.530 15 L N 0.234 121.367 121.223 -0.151 0.000 2.529 15 L HA 0.058 4.398 4.340 0.000 0.000 0.223 15 L C 0.924 177.819 176.870 0.042 0.000 1.113 15 L CA -0.115 54.649 54.840 -0.126 0.000 0.861 15 L CB 0.036 41.887 42.059 -0.347 0.000 1.012 15 L HN -0.106 nan 8.230 nan 0.000 0.461 16 K N 0.788 121.187 120.400 -0.003 0.000 2.395 16 K HA 0.243 4.564 4.320 0.000 0.000 0.283 16 K C 0.915 177.558 176.600 0.071 0.000 1.068 16 K CA 0.791 57.095 56.287 0.029 0.000 1.039 16 K CB 0.209 32.676 32.500 -0.054 0.000 0.924 16 K HN 0.141 nan 8.250 nan 0.000 0.468 17 G N 2.660 111.523 108.800 0.105 0.000 2.213 17 G HA2 -0.320 3.640 3.960 0.000 0.000 0.236 17 G HA3 -0.320 3.640 3.960 0.000 0.000 0.236 17 G C -0.439 174.527 174.900 0.109 0.000 0.991 17 G CA 0.088 45.239 45.100 0.085 0.000 0.629 17 G HN 0.750 nan 8.290 nan 0.000 0.517 18 Y N 1.532 121.858 120.300 0.043 0.000 2.436 18 Y HA 0.389 4.939 4.550 0.000 0.000 0.336 18 Y C 1.572 177.506 175.900 0.056 0.000 1.049 18 Y CA 1.239 59.360 58.100 0.036 0.000 1.294 18 Y CB 0.843 39.311 38.460 0.014 0.000 1.179 18 Y HN 1.204 nan 8.280 nan 0.000 0.520 19 G N 3.122 111.793 108.800 -0.216 0.000 2.234 19 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 19 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 19 G C 0.965 175.832 174.900 -0.056 0.000 0.987 19 G CA 0.381 45.416 45.100 -0.109 0.000 0.625 19 G HN 2.025 nan 8.290 nan 0.000 0.532 20 G N -2.015 106.771 108.800 -0.025 0.000 2.132 20 G HA2 0.042 4.002 3.960 0.000 0.000 0.234 20 G HA3 0.042 4.002 3.960 0.000 0.000 0.234 20 G C 0.297 175.193 174.900 -0.006 0.000 0.989 20 G CA 0.598 45.693 45.100 -0.009 0.000 0.676 20 G HN 1.685 nan 8.290 nan 0.000 0.522 21 V N 1.788 121.709 119.914 0.012 0.000 2.465 21 V HA 0.642 4.762 4.120 0.000 0.000 0.279 21 V C 1.098 177.223 176.094 0.052 0.000 1.045 21 V CA 0.047 62.307 62.300 -0.067 0.000 0.938 21 V CB 1.401 33.076 31.823 -0.245 0.000 0.986 21 V HN 0.906 nan 8.190 nan 0.000 0.467 22 S N 4.682 120.394 115.700 0.020 0.000 2.669 22 S HA 0.429 4.899 4.470 0.000 0.000 0.270 22 S C 0.854 175.540 174.600 0.143 0.000 1.225 22 S CA -0.607 57.644 58.200 0.086 0.000 0.991 22 S CB 1.121 64.372 63.200 0.084 0.000 0.987 22 S HN 0.345 nan 8.310 nan 0.000 0.552 23 L N 1.788 123.079 121.223 0.113 0.000 1.989 23 L HA 0.104 4.444 4.340 0.000 0.000 0.211 23 L C -0.756 176.252 176.870 0.229 0.000 1.071 23 L CA 1.675 56.557 54.840 0.072 0.000 0.749 23 L CB -2.289 39.584 42.059 -0.312 0.000 0.890 23 L HN 0.586 nan 8.230 nan 0.000 0.431 24 P HA -0.202 nan 4.420 nan 0.000 0.215 24 P C 1.459 178.864 177.300 0.175 0.000 1.157 24 P CA 1.415 64.720 63.100 0.342 0.000 0.874 24 P CB 0.004 31.898 31.700 0.323 0.000 0.790 25 E N -1.941 118.309 120.200 0.084 0.000 2.130 25 E HA -0.215 4.135 4.350 0.000 0.000 0.196 25 E C 1.937 178.474 176.600 -0.105 0.000 0.998 25 E CA 1.207 57.575 56.400 -0.053 0.000 0.806 25 E CB -0.518 29.137 29.700 -0.075 0.000 0.738 25 E HN 0.401 nan 8.360 nan 0.000 0.459 26 W N -0.357 120.929 121.300 -0.024 0.000 2.523 26 W HA -0.062 4.598 4.660 0.000 0.000 0.278 26 W C 2.133 178.596 176.519 -0.092 0.000 1.236 26 W CA 0.031 57.329 57.345 -0.079 0.000 1.306 26 W CB 0.166 29.581 29.460 -0.075 0.000 1.101 26 W HN -0.104 nan 8.180 nan 0.000 0.577 27 V N -0.436 119.613 119.914 0.225 0.000 2.307 27 V HA -0.368 3.752 4.120 0.000 0.000 0.245 27 V C 2.184 178.187 176.094 -0.152 0.000 1.045 27 V CA 1.779 64.182 62.300 0.172 0.000 1.024 27 V CB -1.121 30.899 31.823 0.329 0.000 0.651 27 V HN 0.403 nan 8.190 nan 0.000 0.449 28 c N 0.202 118.385 118.600 -0.694 0.000 2.393 28 c HA -0.238 4.332 4.570 0.000 0.000 0.276 28 c C 3.044 176.833 174.090 -0.501 0.000 1.215 28 c CA 2.358 57.843 56.329 -1.405 0.000 1.743 28 c CB -1.231 40.516 42.510 -1.271 0.000 2.044 28 c HN 0.666 nan 8.230 nan 0.000 0.464 29 T N 0.460 114.900 114.554 -0.191 0.000 2.746 29 T HA -0.152 4.198 4.350 0.000 0.000 0.267 29 T C 1.790 176.522 174.700 0.053 0.000 1.039 29 T CA 2.393 64.490 62.100 -0.004 0.000 1.142 29 T CB -0.782 68.063 68.868 -0.038 0.000 0.866 29 T HN 0.872 nan 8.240 nan 0.000 0.444 30 T N 0.942 115.538 114.554 0.070 0.000 2.746 30 T HA -0.099 4.252 4.350 0.000 0.000 0.267 30 T C 1.715 176.379 174.700 -0.061 0.000 1.039 30 T CA 0.807 62.896 62.100 -0.019 0.000 1.142 30 T CB -0.841 67.986 68.868 -0.067 0.000 0.866 30 T HN 0.258 nan 8.240 nan 0.000 0.444 31 F N 2.781 122.531 119.950 -0.334 0.000 2.095 31 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 31 F C 2.033 177.525 175.800 -0.513 0.000 1.104 31 F CA 1.289 58.807 58.000 -0.804 0.000 1.232 31 F CB -0.745 37.625 39.000 -1.050 0.000 0.987 31 F HN 0.316 nan 8.300 nan 0.000 0.475 32 H N -1.656 117.212 119.070 -0.336 0.000 2.533 32 H HA 0.107 4.663 4.556 0.000 0.000 0.271 32 H C 1.448 176.670 175.328 -0.177 0.000 1.000 32 H CA 0.770 56.631 56.048 -0.311 0.000 1.149 32 H CB 0.149 29.838 29.762 -0.122 0.000 1.375 32 H HN 0.215 nan 8.280 nan 0.000 0.582 33 T N -1.602 112.923 114.554 -0.048 0.000 3.087 33 T HA -0.036 4.314 4.350 0.000 0.000 0.237 33 T C 1.787 176.474 174.700 -0.023 0.000 0.990 33 T CA 0.919 63.049 62.100 0.050 0.000 1.160 33 T CB 0.248 69.235 68.868 0.198 0.000 0.923 33 T HN 0.345 nan 8.240 nan 0.000 0.442 34 S N -0.119 115.527 115.700 -0.089 0.000 2.733 34 S HA 0.456 4.926 4.470 0.000 0.000 0.247 34 S C 1.567 176.094 174.600 -0.122 0.000 1.043 34 S CA 0.417 58.575 58.200 -0.070 0.000 1.066 34 S CB 0.392 63.575 63.200 -0.028 0.000 1.045 34 S HN 0.702 nan 8.310 nan 0.000 0.586 35 G N 1.540 110.166 108.800 -0.289 0.000 2.283 35 G HA2 -0.355 3.605 3.960 0.000 0.000 0.280 35 G HA3 -0.355 3.605 3.960 0.000 0.000 0.280 35 G C 0.319 175.169 174.900 -0.084 0.000 1.029 35 G CA 0.365 45.225 45.100 -0.401 0.000 0.840 35 G HN 0.876 nan 8.290 nan 0.000 0.505 36 Y N -2.750 117.545 120.300 -0.008 0.000 4.841 36 Y HA -0.234 4.316 4.550 0.000 0.000 0.242 36 Y C 0.912 176.813 175.900 0.002 0.000 1.002 36 Y CA 0.308 58.422 58.100 0.023 0.000 2.011 36 Y CB -1.291 37.240 38.460 0.119 0.000 1.554 36 Y HN 0.520 nan 8.280 nan 0.000 0.618 37 D N 1.508 121.977 120.400 0.115 0.000 2.380 37 D HA 0.163 4.803 4.640 0.000 0.000 0.230 37 D C 1.190 177.526 176.300 0.060 0.000 1.154 37 D CA 0.664 54.709 54.000 0.075 0.000 0.859 37 D CB 1.141 41.969 40.800 0.047 0.000 1.045 37 D HN 0.280 nan 8.370 nan 0.000 0.495 38 T N 0.856 115.447 114.554 0.062 0.000 3.007 38 T HA -0.151 4.199 4.350 0.000 0.000 0.270 38 T C 1.092 175.852 174.700 0.100 0.000 1.107 38 T CA 0.994 63.137 62.100 0.071 0.000 1.118 38 T CB -0.052 68.856 68.868 0.066 0.000 0.889 38 T HN 0.431 nan 8.240 nan 0.000 0.506 39 Q N 0.757 120.609 119.800 0.087 0.000 2.188 39 Q HA 0.544 4.884 4.340 0.000 0.000 0.212 39 Q C 0.303 176.352 176.000 0.081 0.000 0.846 39 Q CA -0.481 55.379 55.803 0.095 0.000 0.989 39 Q CB 0.600 29.383 28.738 0.074 0.000 1.114 39 Q HN 0.632 nan 8.270 nan 0.000 0.488 40 A N 1.371 124.235 122.820 0.073 0.000 2.450 40 A HA 0.430 4.750 4.320 0.000 0.000 0.255 40 A C -0.287 177.316 177.584 0.031 0.000 1.096 40 A CA -0.007 52.054 52.037 0.041 0.000 0.778 40 A CB 0.105 19.122 19.000 0.027 0.000 1.031 40 A HN 0.350 nan 8.150 nan 0.000 0.494 41 I N 2.882 123.438 120.570 -0.023 0.000 2.466 41 I HA 0.386 4.556 4.170 0.000 0.000 0.289 41 I C -0.847 175.210 176.117 -0.101 0.000 1.026 41 I CA -0.705 60.524 61.300 -0.119 0.000 1.078 41 I CB 2.176 40.085 38.000 -0.153 0.000 1.249 41 I HN 0.298 nan 8.210 nan 0.000 0.429 42 V N 6.186 126.030 119.914 -0.116 0.000 2.487 42 V HA 0.519 4.639 4.120 0.000 0.000 0.298 42 V C -0.464 175.573 176.094 -0.095 0.000 1.028 42 V CA -0.492 61.760 62.300 -0.079 0.000 0.860 42 V CB 1.655 33.453 31.823 -0.041 0.000 0.991 42 V HN 0.871 nan 8.190 nan 0.000 0.427 43 Q N 3.057 122.814 119.800 -0.072 0.000 2.501 43 Q HA 0.745 5.085 4.340 0.000 0.000 0.288 43 Q C -0.634 175.349 176.000 -0.029 0.000 1.051 43 Q CA -0.975 54.795 55.803 -0.055 0.000 0.788 43 Q CB 2.355 31.054 28.738 -0.064 0.000 1.469 43 Q HN 0.525 nan 8.270 nan 0.000 0.416 44 N N 0.592 119.283 118.700 -0.015 0.000 2.898 44 N HA 0.068 4.808 4.740 0.000 0.000 0.203 44 N C -1.045 174.466 175.510 0.002 0.000 1.276 44 N CA 0.602 53.647 53.050 -0.008 0.000 1.743 44 N CB -0.129 38.353 38.487 -0.009 0.000 1.505 44 N HN 0.891 nan 8.380 nan 0.000 0.636 45 N N -0.796 117.906 118.700 0.004 0.000 2.664 45 N HA -0.162 4.578 4.740 0.000 0.000 0.174 45 N C 0.258 175.777 175.510 0.014 0.000 1.639 45 N CA 1.167 54.221 53.050 0.008 0.000 2.889 45 N CB -1.149 37.341 38.487 0.005 0.000 1.294 45 N HN 0.368 nan 8.380 nan 0.000 0.929 46 D N -0.584 119.829 120.400 0.022 0.000 2.248 46 D HA -0.087 4.553 4.640 0.000 0.000 0.260 46 D C -1.117 175.207 176.300 0.040 0.000 0.500 46 D CA 1.749 55.765 54.000 0.027 0.000 1.486 46 D CB -1.427 39.384 40.800 0.018 0.000 1.382 46 D HN 0.858 nan 8.370 nan 0.000 0.757 47 S N -0.982 114.741 115.700 0.039 0.000 2.638 47 S HA 0.714 5.184 4.470 0.000 0.000 0.274 47 S C -0.957 173.668 174.600 0.042 0.000 1.157 47 S CA 0.153 58.390 58.200 0.062 0.000 0.826 47 S CB 2.440 65.684 63.200 0.074 0.000 1.139 47 S HN 0.672 nan 8.310 nan 0.000 0.474 48 T N -0.035 114.559 114.554 0.065 0.000 2.993 48 T HA 0.542 4.892 4.350 0.000 0.000 0.312 48 T C -1.932 172.774 174.700 0.009 0.000 1.115 48 T CA -0.532 61.542 62.100 -0.044 0.000 1.027 48 T CB 1.617 70.389 68.868 -0.161 0.000 1.116 48 T HN 0.719 nan 8.240 nan 0.000 0.464 49 E N 2.841 122.988 120.200 -0.089 0.000 2.199 49 E HA 0.444 4.794 4.350 0.000 0.000 0.269 49 E C -1.492 175.085 176.600 -0.040 0.000 0.899 49 E CA -0.813 55.639 56.400 0.086 0.000 0.772 49 E CB 2.177 31.935 29.700 0.098 0.000 1.155 49 E HN 0.632 nan 8.360 nan 0.000 0.408 50 Y N 0.388 120.806 120.300 0.196 0.000 2.376 50 Y HA 0.508 5.058 4.550 0.000 0.000 0.340 50 Y C 0.837 176.860 175.900 0.205 0.000 0.965 50 Y CA 0.022 58.248 58.100 0.209 0.000 1.078 50 Y CB 2.299 40.936 38.460 0.296 0.000 1.193 50 Y HN 0.871 nan 8.280 nan 0.000 0.452 51 G N 1.209 110.197 108.800 0.314 0.000 2.615 51 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 51 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 51 G C 0.152 175.127 174.900 0.124 0.000 1.339 51 G CA -0.145 45.096 45.100 0.235 0.000 0.884 51 G HN 0.770 nan 8.290 nan 0.000 0.559 52 L N -0.758 120.491 121.223 0.043 0.000 2.079 52 L HA 0.243 4.583 4.340 0.000 0.000 0.210 52 L C 2.334 179.001 176.870 -0.337 0.000 1.081 52 L CA 2.759 57.485 54.840 -0.191 0.000 0.752 52 L CB -0.494 41.334 42.059 -0.387 0.000 0.896 52 L HN 0.516 nan 8.230 nan 0.000 0.433 53 F N -1.338 118.641 119.950 0.050 0.000 2.721 53 F HA 0.211 4.738 4.527 -0.000 0.000 0.301 53 F C 0.784 176.792 175.800 0.347 0.000 1.096 53 F CA -0.404 57.704 58.000 0.180 0.000 1.308 53 F CB -0.012 38.999 39.000 0.019 0.000 1.086 53 F HN -0.047 nan 8.300 nan 0.000 0.587 54 Q N 1.125 121.128 119.800 0.338 0.000 2.453 54 Q HA -0.194 4.146 4.340 0.000 0.000 0.330 54 Q C -0.410 175.801 176.000 0.351 0.000 1.417 54 Q CA 0.590 56.572 55.803 0.298 0.000 0.902 54 Q CB -1.999 26.881 28.738 0.237 0.000 1.154 54 Q HN 0.471 nan 8.270 nan 0.000 0.395 55 I N 1.805 122.547 120.570 0.287 0.000 2.441 55 I HA 0.080 4.250 4.170 0.000 0.000 0.287 55 I C 1.016 177.379 176.117 0.408 0.000 1.049 55 I CA -0.416 60.989 61.300 0.174 0.000 1.381 55 I CB 0.781 38.685 38.000 -0.159 0.000 1.409 55 I HN 0.264 nan 8.210 nan 0.000 0.523 56 N N 4.781 123.765 118.700 0.473 0.000 2.472 56 N HA 0.155 4.895 4.740 0.000 0.000 0.289 56 N C 0.036 175.844 175.510 0.497 0.000 1.156 56 N CA -0.833 52.518 53.050 0.502 0.000 0.940 56 N CB 0.672 39.424 38.487 0.442 0.000 1.200 56 N HN 0.535 nan 8.380 nan 0.000 0.511 57 N N 0.510 119.450 118.700 0.400 0.000 2.314 57 N HA 0.022 4.762 4.740 0.000 0.000 0.200 57 N C 0.092 175.710 175.510 0.181 0.000 1.135 57 N CA 0.161 53.386 53.050 0.291 0.000 0.835 57 N CB 0.071 38.751 38.487 0.322 0.000 0.989 57 N HN 0.618 nan 8.380 nan 0.000 0.478 58 K N 0.416 120.921 120.400 0.175 0.000 2.044 58 K HA 0.120 4.440 4.320 0.000 0.000 0.204 58 K C 1.615 178.202 176.600 -0.022 0.000 1.049 58 K CA 1.684 58.018 56.287 0.079 0.000 0.945 58 K CB 0.142 32.692 32.500 0.083 0.000 0.724 58 K HN 0.398 nan 8.250 nan 0.000 0.440 59 I N -5.662 114.832 120.570 -0.127 0.000 4.864 59 I HA 0.225 4.395 4.170 0.000 0.000 0.337 59 I C 1.024 176.847 176.117 -0.490 0.000 1.283 59 I CA -0.478 60.580 61.300 -0.403 0.000 1.350 59 I CB 0.108 37.733 38.000 -0.626 0.000 1.412 59 I HN 0.017 nan 8.210 nan 0.000 0.487 60 W N 2.761 124.108 121.300 0.078 0.000 2.588 60 W HA 0.306 4.966 4.660 -0.000 0.000 0.277 60 W C 1.089 177.669 176.519 0.102 0.000 1.221 60 W CA 0.561 57.949 57.345 0.072 0.000 1.355 60 W CB 0.249 29.737 29.460 0.047 0.000 1.083 60 W HN 0.382 nan 8.180 nan 0.000 0.581 61 c N -0.264 118.506 118.600 0.283 0.000 3.318 61 c HA 0.766 5.336 4.570 0.000 0.000 0.322 61 c C -0.614 173.507 174.090 0.051 0.000 1.398 61 c CA -1.765 54.651 56.329 0.145 0.000 1.339 61 c CB 1.113 43.720 42.510 0.162 0.000 1.668 61 c HN 0.238 nan 8.230 nan 0.000 0.462 62 K N 0.766 121.142 120.400 -0.039 0.000 2.156 62 K HA 0.916 5.236 4.320 0.000 0.000 0.254 62 K C -1.005 175.544 176.600 -0.085 0.000 0.950 62 K CA -0.141 56.117 56.287 -0.048 0.000 0.849 62 K CB 1.641 34.102 32.500 -0.064 0.000 1.100 62 K HN 0.932 nan 8.250 nan 0.000 0.434 63 D N 0.178 120.560 120.400 -0.030 0.000 2.825 63 D HA 0.120 4.761 4.640 0.000 0.000 0.327 63 D C -0.379 175.929 176.300 0.013 0.000 1.277 63 D CA -0.573 53.421 54.000 -0.010 0.000 0.950 63 D CB 0.211 41.052 40.800 0.068 0.000 1.438 63 D HN 0.452 nan 8.370 nan 0.000 0.526 64 D N -0.641 119.780 120.400 0.035 0.000 2.219 64 D HA -0.125 4.515 4.640 0.000 0.000 0.205 64 D C 1.498 177.822 176.300 0.040 0.000 0.970 64 D CA 1.008 55.023 54.000 0.025 0.000 0.851 64 D CB 0.179 40.998 40.800 0.031 0.000 0.943 64 D HN 0.531 nan 8.370 nan 0.000 0.488 65 Q N 0.215 120.058 119.800 0.071 0.000 2.137 65 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 65 Q C 0.560 176.602 176.000 0.070 0.000 0.960 65 Q CA 0.711 56.557 55.803 0.072 0.000 0.847 65 Q CB 0.287 29.078 28.738 0.088 0.000 0.915 65 Q HN 0.066 nan 8.270 nan 0.000 0.448 66 N N 0.143 118.886 118.700 0.071 0.000 2.791 66 N HA 0.178 4.918 4.740 0.000 0.000 0.265 66 N C -2.323 173.198 175.510 0.018 0.000 1.580 66 N CA -1.389 51.701 53.050 0.067 0.000 0.809 66 N CB 1.343 39.880 38.487 0.083 0.000 1.178 66 N HN 0.115 nan 8.380 nan 0.000 0.499 67 P HA -0.065 nan 4.420 nan 0.000 0.230 67 P C 0.229 177.368 177.300 -0.267 0.000 1.158 67 P CA 1.071 64.065 63.100 -0.176 0.000 0.769 67 P CB 0.082 31.625 31.700 -0.263 0.000 0.807 68 H N -1.312 117.758 119.070 -0.001 0.000 2.529 68 H HA 0.182 4.739 4.556 0.000 0.000 0.277 68 H C 0.915 176.233 175.328 -0.016 0.000 1.004 68 H CA -0.211 55.832 56.048 -0.009 0.000 1.167 68 H CB -0.085 29.672 29.762 -0.008 0.000 1.445 68 H HN 0.045 nan 8.280 nan 0.000 0.554 69 S N 0.890 116.624 115.700 0.056 0.000 2.593 69 S HA -0.137 4.333 4.470 0.000 0.000 0.303 69 S C 1.916 176.508 174.600 -0.014 0.000 1.267 69 S CA 0.296 58.505 58.200 0.015 0.000 1.047 69 S CB 0.461 63.668 63.200 0.013 0.000 0.777 69 S HN 0.603 nan 8.310 nan 0.000 0.498 70 S N 3.524 119.190 115.700 -0.057 0.000 2.442 70 S HA -0.164 4.306 4.470 0.000 0.000 0.236 70 S C 0.963 175.519 174.600 -0.074 0.000 1.007 70 S CA 1.126 59.280 58.200 -0.078 0.000 0.965 70 S CB -0.813 62.305 63.200 -0.136 0.000 0.773 70 S HN 1.191 nan 8.310 nan 0.000 0.504 71 N N 0.561 119.221 118.700 -0.068 0.000 2.727 71 N HA -0.155 4.586 4.740 0.000 0.000 0.251 71 N C 0.225 175.728 175.510 -0.011 0.000 1.040 71 N CA 0.719 53.757 53.050 -0.020 0.000 0.712 71 N CB -2.119 36.356 38.487 -0.021 0.000 0.912 71 N HN 0.649 nan 8.380 nan 0.000 0.545 72 I N -0.937 119.607 120.570 -0.043 0.000 2.264 72 I HA -0.334 3.836 4.170 0.000 0.000 0.248 72 I C 2.058 178.238 176.117 0.104 0.000 1.111 72 I CA 1.451 62.747 61.300 -0.007 0.000 1.382 72 I CB -0.264 37.673 38.000 -0.105 0.000 1.060 72 I HN 0.483 nan 8.210 nan 0.000 0.418 73 c N -0.021 118.691 118.600 0.188 0.000 2.500 73 c HA 0.008 4.578 4.570 0.000 0.000 0.273 73 c C 1.323 175.468 174.090 0.092 0.000 1.428 73 c CA 0.112 56.554 56.329 0.188 0.000 1.766 73 c CB -2.050 40.647 42.510 0.312 0.000 1.817 73 c HN 0.672 nan 8.230 nan 0.000 0.543 74 N N 0.227 118.955 118.700 0.047 0.000 2.771 74 N HA -0.182 4.558 4.740 0.000 0.000 0.249 74 N C -0.744 174.746 175.510 -0.034 0.000 1.069 74 N CA 0.270 53.321 53.050 0.001 0.000 0.688 74 N CB -0.793 37.696 38.487 0.004 0.000 0.928 74 N HN 0.654 nan 8.380 nan 0.000 0.551 75 I N 0.427 120.958 120.570 -0.065 0.000 2.771 75 I HA 0.098 4.268 4.170 0.000 0.000 0.291 75 I C -0.452 175.530 176.117 -0.225 0.000 1.527 75 I CA -0.560 60.645 61.300 -0.159 0.000 1.024 75 I CB 2.049 39.917 38.000 -0.220 0.000 1.388 75 I HN 0.055 nan 8.210 nan 0.000 0.447 76 S N 4.322 119.870 115.700 -0.254 0.000 2.544 76 S HA -0.013 4.457 4.470 0.000 0.000 0.290 76 S C 1.124 175.409 174.600 -0.525 0.000 1.276 76 S CA -0.520 57.497 58.200 -0.305 0.000 1.075 76 S CB 0.501 63.562 63.200 -0.233 0.000 0.849 76 S HN 0.724 nan 8.310 nan 0.000 0.494 77 c N 2.431 120.711 118.600 -0.533 0.000 2.403 77 c HA -0.168 4.402 4.570 0.000 0.000 0.279 77 c C 2.255 175.885 174.090 -0.766 0.000 1.269 77 c CA 1.147 57.005 56.329 -0.784 0.000 1.774 77 c CB -1.483 40.308 42.510 -1.199 0.000 1.993 77 c HN 1.003 nan 8.230 nan 0.000 0.496 78 D N 0.394 120.488 120.400 -0.510 0.000 2.348 78 D HA -0.102 4.538 4.640 0.000 0.000 0.216 78 D C 1.711 177.902 176.300 -0.180 0.000 0.970 78 D CA 0.636 54.495 54.000 -0.234 0.000 0.889 78 D CB -0.562 40.187 40.800 -0.086 0.000 0.912 78 D HN 0.232 nan 8.370 nan 0.000 0.524 79 K N 0.026 120.230 120.400 -0.327 0.000 2.442 79 K HA -0.085 4.235 4.320 0.000 0.000 0.199 79 K C 0.833 177.367 176.600 -0.110 0.000 1.044 79 K CA 0.478 56.603 56.287 -0.270 0.000 0.941 79 K CB -0.470 31.806 32.500 -0.372 0.000 0.759 79 K HN 0.439 nan 8.250 nan 0.000 0.472 80 F N -0.198 119.742 119.950 -0.017 0.000 2.660 80 F HA 0.127 4.654 4.527 0.000 0.000 0.302 80 F C 1.345 177.206 175.800 0.102 0.000 1.103 80 F CA -0.259 57.772 58.000 0.052 0.000 1.340 80 F CB 0.244 39.291 39.000 0.078 0.000 1.048 80 F HN -0.144 nan 8.300 nan 0.000 0.551 81 L N -0.685 120.669 121.223 0.220 0.000 2.966 81 L HA 0.136 4.476 4.340 0.000 0.000 0.262 81 L C 0.439 177.381 176.870 0.121 0.000 1.165 81 L CA -0.397 54.555 54.840 0.187 0.000 0.978 81 L CB -0.154 42.020 42.059 0.191 0.000 1.337 81 L HN 0.024 nan 8.230 nan 0.000 0.563 82 D N -1.393 119.066 120.400 0.099 0.000 2.478 82 D HA 0.029 4.669 4.640 0.000 0.000 0.274 82 D C 0.371 176.715 176.300 0.072 0.000 1.234 82 D CA -0.280 53.761 54.000 0.069 0.000 1.069 82 D CB 0.654 41.480 40.800 0.043 0.000 1.113 82 D HN -0.204 nan 8.370 nan 0.000 0.571 83 D N -1.536 118.894 120.400 0.050 0.000 2.327 83 D HA -0.014 4.626 4.640 0.000 0.000 0.205 83 D C -0.209 176.113 176.300 0.037 0.000 0.989 83 D CA 0.361 54.385 54.000 0.041 0.000 0.873 83 D CB -0.163 40.653 40.800 0.027 0.000 0.955 83 D HN 0.402 nan 8.370 nan 0.000 0.515 84 D N 0.841 121.263 120.400 0.036 0.000 2.338 84 D HA 0.050 4.690 4.640 0.000 0.000 0.255 84 D C 0.939 177.267 176.300 0.047 0.000 1.237 84 D CA -0.043 53.975 54.000 0.029 0.000 0.883 84 D CB 0.734 41.545 40.800 0.019 0.000 1.087 84 D HN 0.031 nan 8.370 nan 0.000 0.485 85 L N 3.052 124.297 121.223 0.036 0.000 2.592 85 L HA 0.000 4.340 4.340 0.000 0.000 0.227 85 L C 2.091 178.963 176.870 0.003 0.000 1.127 85 L CA -0.011 54.859 54.840 0.049 0.000 0.884 85 L CB -0.152 41.936 42.059 0.048 0.000 1.065 85 L HN 0.362 nan 8.230 nan 0.000 0.457 86 T N 0.576 115.125 114.554 -0.009 0.000 2.565 86 T HA -0.255 4.095 4.350 0.000 0.000 0.265 86 T C 1.457 176.141 174.700 -0.026 0.000 1.082 86 T CA 2.223 64.302 62.100 -0.034 0.000 1.173 86 T CB -0.381 68.472 68.868 -0.025 0.000 0.864 86 T HN 0.557 nan 8.240 nan 0.000 0.425 87 D N 1.643 122.063 120.400 0.034 0.000 2.178 87 D HA -0.097 4.543 4.640 0.000 0.000 0.202 87 D C 1.462 177.862 176.300 0.166 0.000 0.974 87 D CA 1.140 55.193 54.000 0.088 0.000 0.841 87 D CB -0.824 40.028 40.800 0.086 0.000 0.953 87 D HN 0.335 nan 8.370 nan 0.000 0.478 88 D N 0.567 121.058 120.400 0.150 0.000 2.104 88 D HA -0.109 4.531 4.640 0.000 0.000 0.194 88 D C 2.145 178.172 176.300 -0.455 0.000 0.994 88 D CA 0.927 54.844 54.000 -0.138 0.000 0.830 88 D CB -0.245 40.540 40.800 -0.025 0.000 0.959 88 D HN 0.291 nan 8.370 nan 0.000 0.452 89 I N 0.126 120.472 120.570 -0.373 0.000 2.394 89 I HA -0.199 3.971 4.170 0.000 0.000 0.251 89 I C 2.015 177.861 176.117 -0.451 0.000 1.136 89 I CA 0.681 61.667 61.300 -0.524 0.000 1.425 89 I CB -0.130 37.650 38.000 -0.368 0.000 1.079 89 I HN 0.070 nan 8.210 nan 0.000 0.425 90 M N -0.528 118.905 119.600 -0.278 0.000 2.296 90 M HA -0.197 4.283 4.480 0.000 0.000 0.265 90 M C 2.520 178.704 176.300 -0.192 0.000 1.064 90 M CA 1.246 56.416 55.300 -0.216 0.000 1.109 90 M CB -1.334 31.200 32.600 -0.111 0.000 1.396 90 M HN 0.433 nan 8.290 nan 0.000 0.430 91 c N -0.025 118.460 118.600 -0.191 0.000 2.486 91 c HA -0.032 4.538 4.570 0.000 0.000 0.279 91 c C 2.767 176.661 174.090 -0.328 0.000 1.302 91 c CA 0.472 56.706 56.329 -0.159 0.000 1.720 91 c CB -0.772 41.680 42.510 -0.098 0.000 2.030 91 c HN 0.311 nan 8.230 nan 0.000 0.490 92 V N 1.308 120.910 119.914 -0.520 0.000 2.332 92 V HA -0.226 3.894 4.120 0.000 0.000 0.248 92 V C 2.565 178.463 176.094 -0.326 0.000 1.055 92 V CA 2.248 64.243 62.300 -0.508 0.000 1.038 92 V CB -0.711 30.515 31.823 -0.995 0.000 0.651 92 V HN 0.569 nan 8.190 nan 0.000 0.450 93 K N -0.040 120.112 120.400 -0.414 0.000 2.032 93 K HA -0.190 4.130 4.320 0.000 0.000 0.209 93 K C 2.251 178.792 176.600 -0.098 0.000 1.048 93 K CA 1.500 57.520 56.287 -0.444 0.000 0.927 93 K CB -0.237 31.784 32.500 -0.799 0.000 0.712 93 K HN 0.427 nan 8.250 nan 0.000 0.441 94 K N 0.638 120.987 120.400 -0.084 0.000 2.063 94 K HA -0.159 4.161 4.320 0.000 0.000 0.208 94 K C 2.145 178.787 176.600 0.070 0.000 1.048 94 K CA 1.425 57.745 56.287 0.056 0.000 0.928 94 K CB -0.281 32.285 32.500 0.110 0.000 0.713 94 K HN 0.168 nan 8.250 nan 0.000 0.442 95 I N 1.283 121.750 120.570 -0.171 0.000 2.179 95 I HA -0.285 3.885 4.170 0.000 0.000 0.242 95 I C 2.329 178.415 176.117 -0.052 0.000 1.088 95 I CA 1.140 62.168 61.300 -0.453 0.000 1.357 95 I CB -0.297 37.095 38.000 -1.013 0.000 1.051 95 I HN 0.104 nan 8.210 nan 0.000 0.409 96 L N 0.322 121.616 121.223 0.119 0.000 2.127 96 L HA -0.263 4.077 4.340 0.000 0.000 0.211 96 L C 1.934 178.924 176.870 0.200 0.000 1.089 96 L CA 1.228 56.213 54.840 0.242 0.000 0.757 96 L CB -0.556 41.723 42.059 0.367 0.000 0.899 96 L HN 0.316 nan 8.230 nan 0.000 0.434 97 D N -0.291 120.234 120.400 0.209 0.000 2.213 97 D HA -0.096 4.544 4.640 0.000 0.000 0.205 97 D C 2.030 178.418 176.300 0.147 0.000 0.961 97 D CA 1.011 55.116 54.000 0.174 0.000 0.853 97 D CB 0.173 41.090 40.800 0.194 0.000 0.967 97 D HN 0.479 nan 8.370 nan 0.000 0.496 98 K N 0.179 120.692 120.400 0.188 0.000 2.276 98 K HA 0.090 4.410 4.320 0.000 0.000 0.198 98 K C 1.667 178.379 176.600 0.188 0.000 1.052 98 K CA 0.559 56.959 56.287 0.188 0.000 0.984 98 K CB 0.572 33.198 32.500 0.210 0.000 0.836 98 K HN 0.113 nan 8.250 nan 0.000 0.490 99 V N -2.731 117.309 119.914 0.210 0.000 3.398 99 V HA 0.445 4.565 4.120 0.000 0.000 0.298 99 V C 0.538 176.714 176.094 0.135 0.000 1.496 99 V CA 0.078 62.486 62.300 0.181 0.000 1.044 99 V CB -0.193 31.789 31.823 0.264 0.000 0.880 99 V HN 0.446 nan 8.190 nan 0.000 0.443 100 G N 1.006 109.885 108.800 0.132 0.000 2.760 100 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 100 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 100 G C 0.057 175.069 174.900 0.188 0.000 1.359 100 G CA 0.074 45.250 45.100 0.127 0.000 0.861 100 G HN 0.753 nan 8.290 nan 0.000 0.541 101 I N 0.689 121.339 120.570 0.134 0.000 2.614 101 I HA 0.006 4.176 4.170 0.000 0.000 0.258 101 I C 2.036 178.277 176.117 0.207 0.000 1.189 101 I CA 1.399 62.785 61.300 0.143 0.000 1.462 101 I CB -0.301 37.489 38.000 -0.350 0.000 1.092 101 I HN 0.457 nan 8.210 nan 0.000 0.442 102 N N -0.711 118.061 118.700 0.121 0.000 2.571 102 N HA -0.183 4.557 4.740 0.000 0.000 0.189 102 N C 1.477 177.018 175.510 0.052 0.000 1.154 102 N CA 0.487 53.598 53.050 0.102 0.000 0.907 102 N CB -0.562 37.966 38.487 0.068 0.000 0.977 102 N HN 0.542 nan 8.380 nan 0.000 0.449 103 Y N 0.488 120.710 120.300 -0.130 0.000 2.097 103 Y HA -0.134 4.416 4.550 0.000 0.000 0.282 103 Y C 0.415 176.015 175.900 -0.500 0.000 1.152 103 Y CA 1.068 58.904 58.100 -0.440 0.000 1.136 103 Y CB 0.001 37.886 38.460 -0.959 0.000 0.975 103 Y HN 0.022 nan 8.280 nan 0.000 0.498 104 W N 2.224 123.673 121.300 0.248 0.000 2.659 104 W HA 0.071 4.731 4.660 -0.000 0.000 0.342 104 W C 0.267 176.826 176.519 0.067 0.000 1.287 104 W CA -0.559 56.881 57.345 0.159 0.000 1.460 104 W CB 0.381 29.980 29.460 0.231 0.000 1.503 104 W HN 0.226 nan 8.180 nan 0.000 0.483 105 L N 3.718 125.006 121.223 0.109 0.000 2.362 105 L HA -0.132 4.209 4.340 0.000 0.000 0.219 105 L C 2.399 179.326 176.870 0.095 0.000 1.134 105 L CA 1.262 56.143 54.840 0.068 0.000 0.807 105 L CB -1.456 40.595 42.059 -0.013 0.000 0.927 105 L HN 0.470 nan 8.230 nan 0.000 0.447 106 A N -2.141 120.767 122.820 0.146 0.000 2.167 106 A HA -0.161 4.160 4.320 0.000 0.000 0.214 106 A C 2.200 179.835 177.584 0.086 0.000 1.151 106 A CA 0.646 52.738 52.037 0.091 0.000 0.735 106 A CB -0.736 18.343 19.000 0.131 0.000 0.802 106 A HN 0.521 nan 8.150 nan 0.000 0.467 107 H N 0.352 119.450 119.070 0.047 0.000 2.268 107 H HA -0.062 4.494 4.556 0.000 0.000 0.304 107 H C 2.013 177.327 175.328 -0.025 0.000 1.064 107 H CA 1.959 57.994 56.048 -0.021 0.000 1.316 107 H CB -0.131 29.603 29.762 -0.045 0.000 1.386 107 H HN 0.463 nan 8.280 nan 0.000 0.496 108 K N 0.214 120.646 120.400 0.054 0.000 2.147 108 K HA -0.067 4.253 4.320 0.000 0.000 0.205 108 K C 2.185 178.742 176.600 -0.071 0.000 1.049 108 K CA 1.146 57.419 56.287 -0.024 0.000 0.936 108 K CB -0.071 32.468 32.500 0.064 0.000 0.722 108 K HN 0.309 nan 8.250 nan 0.000 0.446 109 A N -0.306 122.480 122.820 -0.056 0.000 1.935 109 A HA 0.031 4.351 4.320 0.000 0.000 0.214 109 A C 1.543 179.069 177.584 -0.098 0.000 1.178 109 A CA 0.809 52.806 52.037 -0.068 0.000 0.640 109 A CB 0.117 19.080 19.000 -0.062 0.000 0.825 109 A HN 0.248 nan 8.150 nan 0.000 0.447 110 L N -2.468 118.677 121.223 -0.130 0.000 2.840 110 L HA 0.228 4.568 4.340 0.000 0.000 0.249 110 L C 0.712 177.554 176.870 -0.046 0.000 1.119 110 L CA 0.706 55.457 54.840 -0.148 0.000 0.930 110 L CB 0.215 42.023 42.059 -0.418 0.000 1.295 110 L HN 0.404 nan 8.230 nan 0.000 0.534 111 c N -1.379 117.135 118.600 -0.143 0.000 2.976 111 c HA 0.319 4.889 4.570 0.000 0.000 0.274 111 c C 1.684 175.558 174.090 -0.360 0.000 1.487 111 c CA -0.226 55.979 56.329 -0.207 0.000 1.789 111 c CB -0.509 41.842 42.510 -0.266 0.000 2.771 111 c HN 0.257 nan 8.230 nan 0.000 0.551 112 S N 1.582 117.122 115.700 -0.267 0.000 2.568 112 S HA 0.146 4.616 4.470 0.000 0.000 0.232 112 S C 0.233 174.785 174.600 -0.080 0.000 0.975 112 S CA -0.059 58.006 58.200 -0.225 0.000 0.949 112 S CB -0.110 62.980 63.200 -0.184 0.000 0.829 112 S HN 0.912 nan 8.310 nan 0.000 0.479 113 E N -0.404 119.780 120.200 -0.027 0.000 2.417 113 E HA 0.365 4.715 4.350 0.000 0.000 0.280 113 E C -1.255 175.398 176.600 0.089 0.000 1.112 113 E CA -1.095 55.320 56.400 0.025 0.000 0.863 113 E CB 0.432 30.141 29.700 0.014 0.000 1.346 113 E HN -0.145 nan 8.360 nan 0.000 0.443 114 K N 0.560 121.010 120.400 0.083 0.000 3.129 114 K HA -0.168 4.152 4.320 0.000 0.000 0.273 114 K C 0.522 177.222 176.600 0.166 0.000 1.123 114 K CA 0.476 56.819 56.287 0.094 0.000 0.800 114 K CB -1.249 31.301 32.500 0.085 0.000 1.238 114 K HN 0.445 nan 8.250 nan 0.000 0.492 115 L N 1.309 122.647 121.223 0.191 0.000 2.450 115 L HA -0.144 4.196 4.340 0.000 0.000 0.224 115 L C 2.069 179.052 176.870 0.190 0.000 1.149 115 L CA 2.298 57.317 54.840 0.298 0.000 0.816 115 L CB -0.698 41.483 42.059 0.204 0.000 0.932 115 L HN 0.333 nan 8.230 nan 0.000 0.449 116 D N -0.978 119.457 120.400 0.059 0.000 2.310 116 D HA -0.245 4.395 4.640 0.000 0.000 0.212 116 D C 1.711 177.919 176.300 -0.154 0.000 0.965 116 D CA 0.720 54.707 54.000 -0.021 0.000 0.879 116 D CB -0.464 40.316 40.800 -0.033 0.000 0.921 116 D HN 0.600 nan 8.370 nan 0.000 0.510 117 Q N -0.443 119.164 119.800 -0.323 0.000 2.444 117 Q HA -0.049 4.291 4.340 0.000 0.000 0.206 117 Q C 0.029 175.435 176.000 -0.990 0.000 0.948 117 Q CA 0.158 55.538 55.803 -0.705 0.000 0.946 117 Q CB -0.462 27.794 28.738 -0.802 0.000 1.027 117 Q HN 0.475 nan 8.270 nan 0.000 0.513 118 W N 1.694 122.989 121.300 -0.008 0.000 1.903 118 W HA 0.503 5.163 4.660 -0.000 0.000 0.349 118 W C -0.754 175.776 176.519 0.018 0.000 0.814 118 W CA -0.609 56.747 57.345 0.018 0.000 2.728 118 W CB 0.516 30.023 29.460 0.077 0.000 1.621 118 W HN -0.114 nan 8.180 nan 0.000 0.644 119 L N 0.888 122.127 121.223 0.027 0.000 2.334 119 L HA 0.612 4.952 4.340 0.000 0.000 0.273 119 L C -0.237 176.432 176.870 -0.336 0.000 1.013 119 L CA -0.780 53.994 54.840 -0.110 0.000 0.816 119 L CB 1.846 43.854 42.059 -0.085 0.000 1.278 119 L HN -0.115 nan 8.230 nan 0.000 0.431 120 c N 2.124 120.290 118.600 -0.724 0.000 2.386 120 c HA 0.469 5.039 4.570 0.000 0.000 0.318 120 c C 0.651 174.466 174.090 -0.458 0.000 1.128 120 c CA -0.853 55.068 56.329 -0.681 0.000 1.438 120 c CB 0.659 42.582 42.510 -0.978 0.000 1.987 120 c HN 0.888 nan 8.230 nan 0.000 0.426 121 E N 1.636 121.689 120.200 -0.245 0.000 2.257 121 E HA 0.597 4.948 4.350 0.000 0.000 0.278 121 E C 0.228 176.768 176.600 -0.101 0.000 1.049 121 E CA 0.747 57.064 56.400 -0.138 0.000 0.876 121 E CB 0.493 30.136 29.700 -0.095 0.000 1.035 121 E HN 1.452 nan 8.360 nan 0.000 0.419 122 K N 0.000 120.364 120.400 -0.060 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 122 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543