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 2nnq_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDVIT DATA SEQUENCE IKSESTFKNT EISFILGQEF DEVTADDRKV KSTITLDGGV LVHVQKWDGK DATA SEQUENCE STTIKRKRED DKLVVECVMK GVTSTRVYER A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.147 174.990 0.261 0.000 1.270 1 C CA 0.000 59.212 59.018 0.322 0.000 1.963 1 C CB 0.000 27.859 27.740 0.198 0.000 2.134 2 D N 2.507 122.992 120.400 0.141 0.000 2.158 2 D HA -0.108 4.476 4.640 -0.093 0.000 0.197 2 D C 2.034 178.389 176.300 0.091 0.000 0.995 2 D CA 1.963 56.020 54.000 0.094 0.000 0.846 2 D CB -0.033 40.798 40.800 0.053 0.000 0.941 2 D HN 0.677 nan 8.370 nan 0.000 0.456 3 A N -0.895 121.944 122.820 0.032 0.000 2.119 3 A HA 0.007 4.271 4.320 -0.093 0.000 0.216 3 A C 1.681 179.213 177.584 -0.087 0.000 1.152 3 A CA 0.323 52.315 52.037 -0.076 0.000 0.708 3 A CB -0.526 18.334 19.000 -0.232 0.000 0.805 3 A HN 0.164 nan 8.150 nan 0.000 0.460 4 F N -0.582 119.450 119.950 0.137 0.000 2.569 4 F HA 0.122 4.592 4.527 -0.095 0.000 0.295 4 F C 0.877 176.878 175.800 0.335 0.000 1.115 4 F CA 0.052 58.135 58.000 0.138 0.000 1.450 4 F CB 0.122 39.132 39.000 0.016 0.000 1.107 4 F HN -0.174 nan 8.300 nan 0.000 0.563 5 V N 1.031 121.178 119.914 0.388 0.000 2.585 5 V HA 0.467 4.531 4.120 -0.093 0.000 0.296 5 V C 0.633 176.879 176.094 0.252 0.000 1.035 5 V CA 0.690 63.157 62.300 0.278 0.000 1.084 5 V CB 0.053 31.962 31.823 0.143 0.000 0.953 5 V HN 0.470 nan 8.190 nan 0.000 0.483 6 G N 4.151 113.063 108.800 0.187 0.000 2.350 6 G HA2 0.186 4.090 3.960 -0.093 0.000 0.282 6 G HA3 0.186 4.090 3.960 -0.093 0.000 0.282 6 G C -0.731 174.095 174.900 -0.123 0.000 1.314 6 G CA -0.460 44.598 45.100 -0.070 0.000 0.915 6 G HN 0.592 nan 8.290 nan 0.000 0.499 7 T N 0.749 115.102 114.554 -0.334 0.000 2.771 7 T HA 0.615 4.909 4.350 -0.093 0.000 0.281 7 T C -1.114 173.352 174.700 -0.390 0.000 0.982 7 T CA 0.166 62.145 62.100 -0.203 0.000 0.978 7 T CB 0.784 69.584 68.868 -0.113 0.000 0.930 7 T HN 0.453 nan 8.240 nan 0.000 0.447 8 W N 2.728 124.063 121.300 0.059 0.000 2.761 8 W HA 0.583 5.251 4.660 0.013 0.000 0.340 8 W C -0.109 176.545 176.519 0.226 0.000 1.072 8 W CA -1.068 56.352 57.345 0.125 0.000 1.215 8 W CB 1.348 30.858 29.460 0.082 0.000 1.420 8 W HN 0.488 nan 8.180 nan 0.000 0.519 9 K N 1.675 122.363 120.400 0.479 0.000 2.371 9 K HA 0.721 4.985 4.320 -0.093 0.000 0.251 9 K C -1.265 175.428 176.600 0.156 0.000 0.934 9 K CA -1.134 55.338 56.287 0.309 0.000 0.798 9 K CB 2.189 34.769 32.500 0.133 0.000 1.204 9 K HN 0.451 nan 8.250 nan 0.000 0.427 10 L N 4.054 125.183 121.223 -0.156 0.000 2.477 10 L HA 0.014 4.299 4.340 -0.093 0.000 0.272 10 L C 0.585 177.281 176.870 -0.290 0.000 1.157 10 L CA 0.313 54.770 54.840 -0.638 0.000 0.889 10 L CB 1.264 42.968 42.059 -0.592 0.000 1.158 10 L HN 0.753 nan 8.230 nan 0.000 0.473 11 V N 0.989 120.749 119.914 -0.257 0.000 3.379 11 V HA 0.449 4.513 4.120 -0.093 0.000 0.249 11 V C 0.552 176.573 176.094 -0.123 0.000 1.184 11 V CA 0.827 63.052 62.300 -0.124 0.000 1.106 11 V CB -0.365 31.427 31.823 -0.051 0.000 0.826 11 V HN 0.849 nan 8.190 nan 0.000 0.465 12 S N -0.869 114.732 115.700 -0.165 0.000 2.565 12 S HA 0.729 5.143 4.470 -0.093 0.000 0.269 12 S C -0.795 173.716 174.600 -0.147 0.000 1.153 12 S CA 0.091 58.218 58.200 -0.123 0.000 0.835 12 S CB 1.856 65.013 63.200 -0.071 0.000 1.122 12 S HN 0.740 nan 8.310 nan 0.000 0.462 13 S N 0.349 115.988 115.700 -0.101 0.000 2.540 13 S HA 0.685 5.099 4.470 -0.093 0.000 0.275 13 S C -2.038 172.552 174.600 -0.016 0.000 1.123 13 S CA -0.472 57.678 58.200 -0.084 0.000 0.907 13 S CB 1.391 64.524 63.200 -0.111 0.000 1.081 13 S HN 0.681 nan 8.310 nan 0.000 0.476 14 E N 2.513 122.724 120.200 0.018 0.000 2.263 14 E HA 0.345 4.639 4.350 -0.093 0.000 0.268 14 E C -0.452 176.200 176.600 0.086 0.000 0.884 14 E CA -0.557 55.867 56.400 0.041 0.000 0.766 14 E CB 1.378 31.091 29.700 0.022 0.000 1.196 14 E HN 0.881 nan 8.360 nan 0.000 0.416 15 N N 0.706 119.459 118.700 0.088 0.000 2.741 15 N HA -0.262 4.422 4.740 -0.093 0.000 0.251 15 N C 0.429 176.030 175.510 0.152 0.000 1.112 15 N CA 0.516 53.623 53.050 0.096 0.000 0.750 15 N CB -1.169 37.364 38.487 0.076 0.000 1.119 15 N HN 0.413 nan 8.380 nan 0.000 0.561 16 F N 1.159 121.125 119.950 0.026 0.000 2.259 16 F HA -0.035 4.441 4.527 -0.086 0.000 0.298 16 F C 2.108 177.953 175.800 0.076 0.000 1.088 16 F CA 1.635 59.669 58.000 0.058 0.000 1.358 16 F CB -0.128 38.878 39.000 0.009 0.000 1.040 16 F HN 0.103 nan 8.300 nan 0.000 0.505 17 D N -0.188 120.219 120.400 0.012 0.000 2.144 17 D HA -0.193 4.391 4.640 -0.093 0.000 0.199 17 D C 1.811 178.045 176.300 -0.111 0.000 0.984 17 D CA 1.690 55.634 54.000 -0.093 0.000 0.834 17 D CB -0.186 40.593 40.800 -0.034 0.000 0.955 17 D HN 0.220 nan 8.370 nan 0.000 0.465 18 D N -0.954 119.422 120.400 -0.040 0.000 2.117 18 D HA -0.174 4.410 4.640 -0.093 0.000 0.198 18 D C 1.736 178.006 176.300 -0.049 0.000 0.982 18 D CA 0.684 54.667 54.000 -0.028 0.000 0.828 18 D CB -0.410 40.400 40.800 0.016 0.000 0.967 18 D HN 0.359 nan 8.370 nan 0.000 0.464 19 Y N 1.356 121.558 120.300 -0.164 0.000 2.128 19 Y HA -0.189 4.307 4.550 -0.091 0.000 0.284 19 Y C 2.384 178.132 175.900 -0.254 0.000 1.154 19 Y CA 1.512 59.502 58.100 -0.183 0.000 1.149 19 Y CB -0.320 38.027 38.460 -0.188 0.000 0.976 19 Y HN -0.151 nan 8.280 nan 0.000 0.505 20 M N 0.055 119.366 119.600 -0.481 0.000 2.117 20 M HA -0.253 4.171 4.480 -0.093 0.000 0.262 20 M C 2.120 178.229 176.300 -0.318 0.000 1.065 20 M CA 1.900 56.901 55.300 -0.498 0.000 1.114 20 M CB -0.346 31.968 32.600 -0.477 0.000 1.361 20 M HN 0.207 nan 8.290 nan 0.000 0.408 21 K N -0.197 120.071 120.400 -0.219 0.000 2.097 21 K HA -0.205 4.060 4.320 -0.093 0.000 0.206 21 K C 1.883 178.405 176.600 -0.129 0.000 1.049 21 K CA 1.269 57.479 56.287 -0.128 0.000 0.933 21 K CB -0.114 32.341 32.500 -0.075 0.000 0.717 21 K HN 0.140 nan 8.250 nan 0.000 0.442 22 E N 0.633 120.726 120.200 -0.179 0.000 2.152 22 E HA -0.091 4.203 4.350 -0.093 0.000 0.192 22 E C 1.676 178.182 176.600 -0.158 0.000 0.983 22 E CA 0.620 56.929 56.400 -0.151 0.000 0.818 22 E CB 0.133 29.745 29.700 -0.146 0.000 0.758 22 E HN -0.031 nan 8.360 nan 0.000 0.467 23 V N -0.832 118.915 119.914 -0.279 0.000 2.667 23 V HA 0.033 4.097 4.120 -0.093 0.000 0.252 23 V C 1.601 177.708 176.094 0.021 0.000 1.065 23 V CA 1.354 63.569 62.300 -0.141 0.000 1.083 23 V CB -0.214 31.379 31.823 -0.384 0.000 0.692 23 V HN 0.545 nan 8.190 nan 0.000 0.468 24 G N -0.552 108.217 108.800 -0.051 0.000 2.159 24 G HA2 -0.177 3.727 3.960 -0.093 0.000 0.170 24 G HA3 -0.177 3.727 3.960 -0.093 0.000 0.170 24 G C 0.045 174.934 174.900 -0.018 0.000 1.007 24 G CA -0.105 44.997 45.100 0.003 0.000 0.672 24 G HN 0.342 nan 8.290 nan 0.000 0.507 25 V N 1.302 121.173 119.914 -0.072 0.000 2.572 25 V HA 0.559 4.623 4.120 -0.093 0.000 0.291 25 V C 1.561 177.638 176.094 -0.029 0.000 1.039 25 V CA 0.388 62.651 62.300 -0.062 0.000 1.055 25 V CB 1.040 32.793 31.823 -0.116 0.000 0.969 25 V HN 0.677 nan 8.190 nan 0.000 0.482 26 G N 2.201 111.007 108.800 0.011 0.000 2.599 26 G HA2 0.260 4.164 3.960 -0.093 0.000 0.264 26 G HA3 0.260 4.164 3.960 -0.093 0.000 0.264 26 G C 0.378 175.321 174.900 0.071 0.000 1.200 26 G CA -0.289 44.845 45.100 0.057 0.000 0.896 26 G HN 0.685 nan 8.290 nan 0.000 0.536 27 F N 1.539 121.482 119.950 -0.013 0.000 2.043 27 F HA -0.216 4.256 4.527 -0.091 0.000 0.297 27 F C 2.678 178.473 175.800 -0.009 0.000 1.118 27 F CA 2.846 60.838 58.000 -0.014 0.000 1.202 27 F CB -0.130 38.866 39.000 -0.007 0.000 0.965 27 F HN 0.391 nan 8.300 nan 0.000 0.482 28 A N -0.741 122.138 122.820 0.097 0.000 1.898 28 A HA -0.142 4.122 4.320 -0.093 0.000 0.216 28 A C 2.139 179.676 177.584 -0.079 0.000 1.181 28 A CA 2.136 54.175 52.037 0.003 0.000 0.620 28 A CB -1.412 17.677 19.000 0.149 0.000 0.819 28 A HN 0.479 nan 8.150 nan 0.000 0.442 29 T N -0.303 114.241 114.554 -0.016 0.000 2.746 29 T HA -0.136 4.158 4.350 -0.093 0.000 0.267 29 T C 2.059 176.642 174.700 -0.194 0.000 1.039 29 T CA 1.431 63.526 62.100 -0.009 0.000 1.142 29 T CB -0.245 68.671 68.868 0.080 0.000 0.866 29 T HN 0.465 nan 8.240 nan 0.000 0.444 30 R N 0.876 121.249 120.500 -0.211 0.000 2.091 30 R HA -0.056 4.228 4.340 -0.093 0.000 0.238 30 R C 2.542 178.663 176.300 -0.297 0.000 1.136 30 R CA 0.996 56.942 56.100 -0.257 0.000 0.959 30 R CB -0.119 30.035 30.300 -0.243 0.000 0.856 30 R HN 0.282 nan 8.270 nan 0.000 0.437 31 K N 0.329 120.491 120.400 -0.396 0.000 2.026 31 K HA -0.082 4.182 4.320 -0.093 0.000 0.208 31 K C 2.181 178.651 176.600 -0.218 0.000 1.048 31 K CA 1.077 57.153 56.287 -0.352 0.000 0.929 31 K CB -0.540 31.680 32.500 -0.466 0.000 0.713 31 K HN 0.066 nan 8.250 nan 0.000 0.439 32 V N 1.549 121.345 119.914 -0.197 0.000 2.379 32 V HA -0.169 3.895 4.120 -0.093 0.000 0.245 32 V C 2.485 178.418 176.094 -0.268 0.000 1.044 32 V CA 1.819 64.042 62.300 -0.129 0.000 1.036 32 V CB -0.725 31.111 31.823 0.022 0.000 0.664 32 V HN 0.283 nan 8.190 nan 0.000 0.453 33 A N 0.604 123.072 122.820 -0.586 0.000 1.898 33 A HA -0.036 4.228 4.320 -0.093 0.000 0.216 33 A C 2.416 179.855 177.584 -0.243 0.000 1.181 33 A CA 1.709 53.290 52.037 -0.760 0.000 0.620 33 A CB -1.190 17.224 19.000 -0.977 0.000 0.819 33 A HN 0.515 nan 8.150 nan 0.000 0.442 34 G N -0.951 107.768 108.800 -0.136 0.000 2.450 34 G HA2 -0.221 3.683 3.960 -0.093 0.000 0.220 34 G HA3 -0.221 3.683 3.960 -0.093 0.000 0.220 34 G C 1.461 176.331 174.900 -0.049 0.000 1.130 34 G CA 1.262 46.351 45.100 -0.018 0.000 0.760 34 G HN 0.363 nan 8.290 nan 0.000 0.557 35 M N 0.855 120.411 119.600 -0.073 0.000 2.349 35 M HA 0.243 4.667 4.480 -0.093 0.000 0.266 35 M C 1.781 178.062 176.300 -0.033 0.000 1.076 35 M CA 0.044 55.317 55.300 -0.045 0.000 1.126 35 M CB -0.755 31.824 32.600 -0.035 0.000 1.392 35 M HN 0.219 nan 8.290 nan 0.000 0.440 36 A N 1.490 124.289 122.820 -0.035 0.000 2.425 36 A HA 0.202 4.466 4.320 -0.093 0.000 0.242 36 A C 0.414 177.987 177.584 -0.019 0.000 1.077 36 A CA 0.106 52.147 52.037 0.007 0.000 0.781 36 A CB 0.311 19.350 19.000 0.065 0.000 1.020 36 A HN 0.210 nan 8.150 nan 0.000 0.494 37 K N 2.324 122.725 120.400 0.003 0.000 2.682 37 K HA 0.292 4.556 4.320 -0.093 0.000 0.189 37 K C -2.721 173.896 176.600 0.028 0.000 1.062 37 K CA -1.459 54.816 56.287 -0.020 0.000 0.997 37 K CB 0.742 33.229 32.500 -0.022 0.000 1.405 37 K HN 0.582 nan 8.250 nan 0.000 0.588 38 P HA 0.029 nan 4.420 nan 0.000 0.272 38 P C -0.291 177.144 177.300 0.224 0.000 1.223 38 P CA -0.246 62.938 63.100 0.140 0.000 0.784 38 P CB 0.634 32.433 31.700 0.164 0.000 0.923 39 N N 1.339 120.166 118.700 0.211 0.000 2.530 39 N HA 0.499 5.183 4.740 -0.093 0.000 0.283 39 N C -0.557 175.085 175.510 0.220 0.000 1.238 39 N CA -0.661 52.549 53.050 0.266 0.000 0.971 39 N CB 0.687 39.275 38.487 0.168 0.000 1.195 39 N HN 0.349 nan 8.380 nan 0.000 0.583 40 M N 0.208 119.922 119.600 0.190 0.000 2.326 40 M HA 0.389 4.813 4.480 -0.093 0.000 0.292 40 M C -1.420 174.991 176.300 0.186 0.000 1.081 40 M CA -0.713 54.644 55.300 0.094 0.000 0.919 40 M CB 2.051 34.581 32.600 -0.116 0.000 1.634 40 M HN 0.382 nan 8.290 nan 0.000 0.451 41 I N 5.213 125.858 120.570 0.125 0.000 2.359 41 I HA 0.445 4.559 4.170 -0.093 0.000 0.284 41 I C -0.471 175.713 176.117 0.110 0.000 1.018 41 I CA -0.328 61.040 61.300 0.113 0.000 1.173 41 I CB 0.649 38.684 38.000 0.058 0.000 1.326 41 I HN 0.661 nan 8.210 nan 0.000 0.462 42 I N 5.838 126.513 120.570 0.174 0.000 2.354 42 I HA 0.370 4.484 4.170 -0.093 0.000 0.292 42 I C 0.291 176.464 176.117 0.093 0.000 0.989 42 I CA -0.142 61.240 61.300 0.136 0.000 1.188 42 I CB 1.722 39.851 38.000 0.215 0.000 1.342 42 I HN 0.617 nan 8.210 nan 0.000 0.457 43 S N 5.221 120.932 115.700 0.018 0.000 2.595 43 S HA 0.826 5.240 4.470 -0.093 0.000 0.281 43 S C -0.962 173.602 174.600 -0.060 0.000 1.117 43 S CA -0.764 57.431 58.200 -0.008 0.000 0.873 43 S CB 2.338 65.525 63.200 -0.022 0.000 1.108 43 S HN 0.248 nan 8.310 nan 0.000 0.477 44 V N 1.665 121.549 119.914 -0.050 0.000 2.638 44 V HA 0.591 4.655 4.120 -0.093 0.000 0.306 44 V C -0.721 175.332 176.094 -0.068 0.000 1.052 44 V CA -0.669 61.583 62.300 -0.081 0.000 0.885 44 V CB 1.514 33.307 31.823 -0.049 0.000 0.999 44 V HN 1.042 nan 8.190 nan 0.000 0.424 45 N N 3.189 121.836 118.700 -0.089 0.000 2.540 45 N HA 0.559 5.244 4.740 -0.093 0.000 0.275 45 N C 0.513 175.982 175.510 -0.069 0.000 1.053 45 N CA 0.489 53.498 53.050 -0.068 0.000 0.876 45 N CB 1.443 39.889 38.487 -0.068 0.000 1.284 45 N HN 1.040 nan 8.380 nan 0.000 0.518 46 G N 3.090 111.860 108.800 -0.051 0.000 2.596 46 G HA2 -0.357 3.548 3.960 -0.093 0.000 0.304 46 G HA3 -0.357 3.548 3.960 -0.093 0.000 0.304 46 G C 0.200 175.066 174.900 -0.056 0.000 1.189 46 G CA 0.603 45.676 45.100 -0.046 0.000 0.986 46 G HN 0.635 nan 8.290 nan 0.000 0.548 47 D N 0.503 120.866 120.400 -0.062 0.000 2.339 47 D HA 0.271 4.855 4.640 -0.093 0.000 0.217 47 D C 0.844 177.070 176.300 -0.124 0.000 1.050 47 D CA 0.504 54.463 54.000 -0.069 0.000 0.856 47 D CB 0.532 41.305 40.800 -0.045 0.000 0.922 47 D HN 0.307 nan 8.370 nan 0.000 0.518 48 V N 2.267 122.090 119.914 -0.152 0.000 2.383 48 V HA 0.274 4.338 4.120 -0.093 0.000 0.275 48 V C 0.466 176.360 176.094 -0.334 0.000 1.036 48 V CA -0.596 61.559 62.300 -0.242 0.000 0.889 48 V CB 1.610 33.320 31.823 -0.190 0.000 0.985 48 V HN -0.081 nan 8.190 nan 0.000 0.459 49 I N 3.990 124.198 120.570 -0.603 0.000 2.392 49 I HA 0.462 4.576 4.170 -0.093 0.000 0.295 49 I C 0.225 175.877 176.117 -0.775 0.000 0.985 49 I CA -0.050 60.823 61.300 -0.711 0.000 1.221 49 I CB 1.850 39.255 38.000 -0.992 0.000 1.366 49 I HN 0.502 nan 8.210 nan 0.000 0.467 50 T N 6.780 121.092 114.554 -0.403 0.000 2.812 50 T HA 0.582 4.876 4.350 -0.093 0.000 0.282 50 T C -0.266 174.374 174.700 -0.099 0.000 0.990 50 T CA -0.350 61.605 62.100 -0.241 0.000 0.960 50 T CB 1.195 69.977 68.868 -0.144 0.000 0.948 50 T HN 0.271 nan 8.240 nan 0.000 0.438 51 I N 3.385 123.957 120.570 0.003 0.000 2.354 51 I HA 0.441 4.555 4.170 -0.093 0.000 0.286 51 I C 0.055 176.200 176.117 0.047 0.000 1.007 51 I CA -0.755 60.577 61.300 0.053 0.000 1.167 51 I CB 1.371 39.436 38.000 0.108 0.000 1.320 51 I HN 0.325 nan 8.210 nan 0.000 0.458 52 K N 4.518 124.941 120.400 0.038 0.000 2.203 52 K HA 0.659 4.923 4.320 -0.093 0.000 0.251 52 K C -0.900 175.730 176.600 0.050 0.000 0.944 52 K CA -0.416 55.894 56.287 0.038 0.000 0.829 52 K CB 1.972 34.488 32.500 0.025 0.000 1.125 52 K HN 0.518 nan 8.250 nan 0.000 0.430 53 S N 1.445 117.177 115.700 0.054 0.000 2.575 53 S HA 0.482 4.896 4.470 -0.093 0.000 0.278 53 S C -1.569 173.070 174.600 0.065 0.000 1.139 53 S CA -0.480 57.762 58.200 0.070 0.000 0.954 53 S CB 1.450 64.700 63.200 0.084 0.000 1.054 53 S HN 0.704 nan 8.310 nan 0.000 0.483 54 E N 1.176 121.418 120.200 0.071 0.000 2.166 54 E HA 0.760 5.055 4.350 -0.093 0.000 0.275 54 E C -0.149 176.499 176.600 0.080 0.000 0.941 54 E CA -0.455 55.981 56.400 0.060 0.000 0.784 54 E CB 1.564 nan 29.700 nan 0.000 1.115 54 E HN 1.259 nan 8.360 nan 0.000 0.399 55 S N -1.167 114.580 115.700 0.079 0.000 2.643 55 S HA 0.521 4.935 4.470 -0.093 0.000 0.270 55 S C 1.119 175.773 174.600 0.091 0.000 1.166 55 S CA 0.238 58.498 58.200 0.099 0.000 0.815 55 S CB 0.887 64.176 63.200 0.148 0.000 1.139 55 S HN 1.076 nan 8.310 nan 0.000 0.472 56 T N -1.137 113.478 114.554 0.102 0.000 2.962 56 T HA -0.017 4.278 4.350 -0.093 0.000 0.270 56 T C 1.331 176.118 174.700 0.145 0.000 1.088 56 T CA 1.159 63.317 62.100 0.096 0.000 1.127 56 T CB -0.651 68.268 68.868 0.085 0.000 0.883 56 T HN 0.564 nan 8.240 nan 0.000 0.493 57 F N 2.175 122.140 119.950 0.024 0.000 2.118 57 F HA 0.426 4.895 4.527 -0.096 0.000 0.293 57 F C 0.700 176.516 175.800 0.027 0.000 1.102 57 F CA 0.256 58.271 58.000 0.026 0.000 1.247 57 F CB 0.057 39.078 39.000 0.035 0.000 1.017 57 F HN 0.135 nan 8.300 nan 0.000 0.475 58 K N -0.234 120.067 120.400 -0.166 0.000 2.578 58 K HA 0.258 4.523 4.320 -0.093 0.000 0.269 58 K C -1.879 174.678 176.600 -0.070 0.000 0.941 58 K CA -0.612 55.509 56.287 -0.277 0.000 0.847 58 K CB 1.201 33.367 32.500 -0.558 0.000 1.397 58 K HN 0.100 nan 8.250 nan 0.000 0.422 59 N N 1.398 120.060 118.700 -0.062 0.000 2.437 59 N HA 0.376 5.060 4.740 -0.093 0.000 0.259 59 N C -1.482 174.019 175.510 -0.016 0.000 0.983 59 N CA -0.400 52.641 53.050 -0.014 0.000 0.937 59 N CB 1.867 40.348 38.487 -0.010 0.000 1.122 59 N HN 0.423 nan 8.380 nan 0.000 0.499 60 T N 0.052 114.613 114.554 0.013 0.000 2.865 60 T HA 0.523 4.817 4.350 -0.093 0.000 0.294 60 T C -1.097 173.626 174.700 0.038 0.000 1.119 60 T CA -0.857 61.256 62.100 0.022 0.000 1.007 60 T CB 2.334 71.224 68.868 0.037 0.000 1.225 60 T HN 0.538 nan 8.240 nan 0.000 0.515 61 E N 1.035 121.260 120.200 0.042 0.000 2.381 61 E HA 0.509 4.803 4.350 -0.093 0.000 0.286 61 E C -1.729 174.903 176.600 0.053 0.000 0.960 61 E CA -0.889 55.536 56.400 0.041 0.000 0.793 61 E CB 1.508 31.218 29.700 0.018 0.000 1.225 61 E HN 0.772 nan 8.360 nan 0.000 0.420 62 I N 0.198 120.809 120.570 0.068 0.000 2.509 62 I HA 0.700 4.814 4.170 -0.093 0.000 0.293 62 I C -0.864 175.261 176.117 0.012 0.000 1.020 62 I CA -0.693 60.647 61.300 0.066 0.000 1.088 62 I CB 2.281 40.367 38.000 0.144 0.000 1.267 62 I HN 0.266 nan 8.210 nan 0.000 0.430 63 S N 5.271 120.910 115.700 -0.101 0.000 2.513 63 S HA 0.892 5.306 4.470 -0.093 0.000 0.299 63 S C -0.856 173.549 174.600 -0.326 0.000 1.087 63 S CA -0.532 57.525 58.200 -0.238 0.000 1.012 63 S CB 1.535 64.620 63.200 -0.192 0.000 1.044 63 S HN 0.670 nan 8.310 nan 0.000 0.485 64 F N -0.160 119.530 119.950 -0.434 0.000 2.741 64 F HA 0.718 5.188 4.527 -0.095 0.000 0.311 64 F C -1.832 173.815 175.800 -0.255 0.000 1.149 64 F CA -1.328 56.363 58.000 -0.515 0.000 0.930 64 F CB 0.720 39.172 39.000 -0.915 0.000 1.312 64 F HN 0.353 nan 8.300 nan 0.000 0.450 65 I N 3.004 123.599 120.570 0.042 0.000 2.433 65 I HA 0.354 4.468 4.170 -0.093 0.000 0.292 65 I C -0.453 175.777 176.117 0.189 0.000 1.001 65 I CA -0.982 60.342 61.300 0.041 0.000 1.119 65 I CB 1.895 39.901 38.000 0.009 0.000 1.289 65 I HN 0.532 nan 8.210 nan 0.000 0.438 66 L N 5.928 127.252 121.223 0.169 0.000 2.578 66 L HA 0.060 4.344 4.340 -0.093 0.000 0.279 66 L C 1.398 178.335 176.870 0.112 0.000 1.227 66 L CA 0.870 55.809 54.840 0.164 0.000 0.900 66 L CB -0.130 41.993 42.059 0.106 0.000 1.144 66 L HN 1.064 nan 8.230 nan 0.000 0.496 67 G N 2.159 111.021 108.800 0.102 0.000 2.199 67 G HA2 -0.247 3.657 3.960 -0.093 0.000 0.254 67 G HA3 -0.247 3.657 3.960 -0.093 0.000 0.254 67 G C 0.200 175.152 174.900 0.086 0.000 0.982 67 G CA -0.224 44.921 45.100 0.075 0.000 0.632 67 G HN 0.613 nan 8.290 nan 0.000 0.529 68 Q N 0.583 120.460 119.800 0.129 0.000 2.348 68 Q HA 0.459 4.743 4.340 -0.093 0.000 0.265 68 Q C -0.125 176.006 176.000 0.218 0.000 0.998 68 Q CA -0.558 55.327 55.803 0.138 0.000 0.831 68 Q CB 1.970 30.780 28.738 0.120 0.000 1.251 68 Q HN 0.536 nan 8.270 nan 0.000 0.456 69 E N 3.099 123.386 120.200 0.144 0.000 2.398 69 E HA 0.218 4.512 4.350 -0.093 0.000 0.263 69 E C -1.130 175.595 176.600 0.208 0.000 1.046 69 E CA -0.113 56.347 56.400 0.101 0.000 0.908 69 E CB 0.496 30.204 29.700 0.013 0.000 0.963 69 E HN 0.415 nan 8.360 nan 0.000 0.431 70 F N 0.606 120.565 119.950 0.016 0.000 2.626 70 F HA 0.437 4.908 4.527 -0.093 0.000 0.311 70 F C -0.975 174.841 175.800 0.027 0.000 1.088 70 F CA -1.422 56.593 58.000 0.026 0.000 0.949 70 F CB 0.850 39.873 39.000 0.038 0.000 1.322 70 F HN 0.136 nan 8.300 nan 0.000 0.461 71 D N 1.647 122.153 120.400 0.177 0.000 2.304 71 D HA 0.200 4.785 4.640 -0.093 0.000 0.250 71 D C -0.919 175.489 176.300 0.180 0.000 1.107 71 D CA 0.247 54.299 54.000 0.087 0.000 0.885 71 D CB 1.795 42.650 40.800 0.091 0.000 1.192 71 D HN 0.756 nan 8.370 nan 0.000 0.436 72 E N 1.303 121.542 120.200 0.065 0.000 2.246 72 E HA 0.331 4.625 4.350 -0.093 0.000 0.266 72 E C -1.487 175.141 176.600 0.046 0.000 0.880 72 E CA -0.764 55.712 56.400 0.127 0.000 0.762 72 E CB 1.737 31.506 29.700 0.114 0.000 1.180 72 E HN 0.050 nan 8.360 nan 0.000 0.416 73 V N 4.650 124.598 119.914 0.056 0.000 2.334 73 V HA 0.170 4.234 4.120 -0.093 0.000 0.267 73 V C 0.693 176.792 176.094 0.010 0.000 1.040 73 V CA -0.509 61.797 62.300 0.010 0.000 0.866 73 V CB 0.540 32.370 31.823 0.012 0.000 1.019 73 V HN 0.830 nan 8.190 nan 0.000 0.468 74 T N 2.460 116.994 114.554 -0.033 0.000 2.748 74 T HA 0.375 4.669 4.350 -0.093 0.000 0.304 74 T C 1.466 176.175 174.700 0.016 0.000 1.041 74 T CA 0.137 62.228 62.100 -0.014 0.000 1.033 74 T CB 1.339 70.150 68.868 -0.096 0.000 0.995 74 T HN 0.689 nan 8.240 nan 0.000 0.536 75 A N 0.929 123.796 122.820 0.079 0.000 2.067 75 A HA -0.030 4.234 4.320 -0.093 0.000 0.219 75 A C 1.906 179.583 177.584 0.155 0.000 1.158 75 A CA 1.359 53.463 52.037 0.112 0.000 0.661 75 A CB -0.733 18.425 19.000 0.263 0.000 0.801 75 A HN 0.974 nan 8.150 nan 0.000 0.452 76 D N -2.140 118.352 120.400 0.153 0.000 2.328 76 D HA 0.039 4.623 4.640 -0.093 0.000 0.221 76 D C -0.129 176.186 176.300 0.024 0.000 1.072 76 D CA 0.693 54.776 54.000 0.137 0.000 0.850 76 D CB -0.095 40.751 40.800 0.076 0.000 0.922 76 D HN 0.219 nan 8.370 nan 0.000 0.516 77 D N 0.240 120.631 120.400 -0.015 0.000 3.051 77 D HA -0.149 4.435 4.640 -0.093 0.000 0.218 77 D C -0.615 175.639 176.300 -0.077 0.000 1.129 77 D CA 0.248 54.226 54.000 -0.036 0.000 0.868 77 D CB -1.215 39.577 40.800 -0.014 0.000 1.100 77 D HN 0.343 nan 8.370 nan 0.000 0.429 78 R N 0.060 120.467 120.500 -0.156 0.000 2.390 78 R HA 0.414 4.698 4.340 -0.093 0.000 0.291 78 R C 0.188 176.378 176.300 -0.183 0.000 1.070 78 R CA -0.371 55.574 56.100 -0.258 0.000 1.014 78 R CB 0.930 30.866 30.300 -0.607 0.000 1.007 78 R HN 0.062 nan 8.270 nan 0.000 0.466 79 K N 1.331 121.665 120.400 -0.109 0.000 2.264 79 K HA 0.408 4.672 4.320 -0.093 0.000 0.277 79 K C -0.099 176.487 176.600 -0.023 0.000 1.067 79 K CA -0.842 55.417 56.287 -0.047 0.000 0.900 79 K CB 0.519 33.020 32.500 0.001 0.000 1.124 79 K HN 0.486 nan 8.250 nan 0.000 0.469 80 V N -1.692 118.196 119.914 -0.044 0.000 3.074 80 V HA 0.656 4.720 4.120 -0.093 0.000 0.314 80 V C -0.783 175.295 176.094 -0.026 0.000 1.117 80 V CA -1.245 61.061 62.300 0.009 0.000 1.014 80 V CB 2.089 33.874 31.823 -0.063 0.000 1.057 80 V HN 0.738 nan 8.190 nan 0.000 0.438 81 K N 2.194 122.589 120.400 -0.008 0.000 2.263 81 K HA 0.626 4.890 4.320 -0.093 0.000 0.272 81 K C -0.695 175.792 176.600 -0.189 0.000 1.033 81 K CA -0.044 56.185 56.287 -0.097 0.000 0.884 81 K CB 1.633 34.111 32.500 -0.038 0.000 1.107 81 K HN 0.864 nan 8.250 nan 0.000 0.460 82 S N 1.131 116.545 115.700 -0.476 0.000 2.513 82 S HA 0.520 4.934 4.470 -0.093 0.000 0.299 82 S C -0.566 173.625 174.600 -0.683 0.000 1.087 82 S CA -0.634 57.195 58.200 -0.617 0.000 1.012 82 S CB 1.842 64.515 63.200 -0.880 0.000 1.044 82 S HN 0.436 nan 8.310 nan 0.000 0.485 83 T N 2.660 117.047 114.554 -0.279 0.000 2.881 83 T HA 0.573 4.867 4.350 -0.093 0.000 0.290 83 T C -0.687 173.972 174.700 -0.068 0.000 1.000 83 T CA -0.384 61.659 62.100 -0.095 0.000 0.978 83 T CB 0.679 69.529 68.868 -0.030 0.000 0.997 83 T HN 0.441 nan 8.240 nan 0.000 0.443 84 I N 3.361 123.890 120.570 -0.068 0.000 2.433 84 I HA 0.553 4.667 4.170 -0.093 0.000 0.292 84 I C 0.429 176.520 176.117 -0.043 0.000 1.001 84 I CA -0.677 60.504 61.300 -0.198 0.000 1.119 84 I CB 2.080 39.655 38.000 -0.708 0.000 1.289 84 I HN 0.732 nan 8.210 nan 0.000 0.438 85 T N 3.152 117.692 114.554 -0.024 0.000 2.887 85 T HA 0.677 4.971 4.350 -0.093 0.000 0.292 85 T C -1.010 173.697 174.700 0.011 0.000 1.087 85 T CA -0.836 61.275 62.100 0.018 0.000 1.009 85 T CB 2.131 71.013 68.868 0.023 0.000 1.203 85 T HN 0.248 nan 8.240 nan 0.000 0.518 86 L N 1.878 123.118 121.223 0.029 0.000 2.305 86 L HA 0.678 4.962 4.340 -0.093 0.000 0.284 86 L C -1.232 175.662 176.870 0.041 0.000 1.013 86 L CA -0.227 54.634 54.840 0.035 0.000 0.819 86 L CB 1.223 43.314 42.059 0.053 0.000 1.227 86 L HN 0.878 nan 8.230 nan 0.000 0.417 87 D N 3.933 124.359 120.400 0.043 0.000 2.469 87 D HA 0.469 5.053 4.640 -0.093 0.000 0.251 87 D C 0.763 177.093 176.300 0.050 0.000 1.173 87 D CA 0.284 54.309 54.000 0.041 0.000 0.882 87 D CB 1.147 41.966 40.800 0.032 0.000 1.129 87 D HN 0.833 nan 8.370 nan 0.000 0.549 88 G N 2.832 111.661 108.800 0.048 0.000 2.356 88 G HA2 -0.037 3.867 3.960 -0.093 0.000 0.296 88 G HA3 -0.037 3.867 3.960 -0.093 0.000 0.296 88 G C 1.117 176.057 174.900 0.067 0.000 1.022 88 G CA 0.760 45.889 45.100 0.049 0.000 0.961 88 G HN 1.611 nan 8.290 nan 0.000 0.510 89 G N -3.341 105.515 108.800 0.093 0.000 2.179 89 G HA2 -0.045 3.859 3.960 -0.093 0.000 0.260 89 G HA3 -0.045 3.859 3.960 -0.093 0.000 0.260 89 G C 0.361 175.394 174.900 0.222 0.000 0.977 89 G CA 0.509 45.694 45.100 0.141 0.000 0.641 89 G HN 1.667 nan 8.290 nan 0.000 0.533 90 V N 2.014 122.022 119.914 0.156 0.000 2.370 90 V HA 0.529 4.593 4.120 -0.093 0.000 0.283 90 V C 0.916 177.047 176.094 0.063 0.000 1.023 90 V CA -0.750 61.642 62.300 0.153 0.000 0.857 90 V CB 1.657 33.533 31.823 0.089 0.000 0.985 90 V HN 0.309 nan 8.190 nan 0.000 0.443 91 L N 5.570 126.769 121.223 -0.040 0.000 2.418 91 L HA 0.328 4.612 4.340 -0.093 0.000 0.274 91 L C -0.378 176.451 176.870 -0.067 0.000 1.135 91 L CA -0.029 54.718 54.840 -0.155 0.000 0.870 91 L CB 1.092 42.904 42.059 -0.413 0.000 1.154 91 L HN 0.391 nan 8.230 nan 0.000 0.462 92 V N 3.558 123.451 119.914 -0.035 0.000 2.378 92 V HA 0.249 4.314 4.120 -0.093 0.000 0.288 92 V C -0.365 175.746 176.094 0.028 0.000 1.016 92 V CA -0.576 61.727 62.300 0.005 0.000 0.840 92 V CB 1.346 33.177 31.823 0.014 0.000 0.994 92 V HN 0.669 nan 8.190 nan 0.000 0.431 93 H N 4.065 123.086 119.070 -0.082 0.000 2.638 93 H HA 0.688 5.187 4.556 -0.095 0.000 0.317 93 H C -1.418 173.875 175.328 -0.058 0.000 1.006 93 H CA -0.670 55.316 56.048 -0.103 0.000 1.222 93 H CB 1.635 31.323 29.762 -0.123 0.000 1.419 93 H HN 0.487 nan 8.280 nan 0.000 0.489 94 V N 5.859 125.883 119.914 0.183 0.000 2.398 94 V HA 0.198 4.262 4.120 -0.093 0.000 0.286 94 V C -0.294 175.843 176.094 0.072 0.000 1.026 94 V CA -0.645 61.701 62.300 0.077 0.000 0.868 94 V CB 1.576 33.424 31.823 0.043 0.000 0.982 94 V HN 0.821 nan 8.190 nan 0.000 0.443 95 Q N 4.171 124.005 119.800 0.055 0.000 2.322 95 Q HA 0.527 4.812 4.340 -0.093 0.000 0.265 95 Q C -0.941 175.210 176.000 0.252 0.000 0.985 95 Q CA -0.863 54.995 55.803 0.091 0.000 0.849 95 Q CB 2.290 31.037 28.738 0.015 0.000 1.274 95 Q HN 0.462 nan 8.270 nan 0.000 0.449 96 K N 2.644 123.170 120.400 0.209 0.000 2.323 96 K HA 0.511 4.775 4.320 -0.093 0.000 0.259 96 K C -1.088 175.718 176.600 0.344 0.000 0.947 96 K CA -0.443 55.964 56.287 0.199 0.000 0.819 96 K CB 1.581 34.114 32.500 0.055 0.000 1.109 96 K HN 0.720 nan 8.250 nan 0.000 0.429 97 W N 0.555 121.828 121.300 -0.046 0.000 3.571 97 W HA 0.287 4.892 4.660 -0.092 0.000 0.294 97 W C -1.046 175.452 176.519 -0.034 0.000 1.257 97 W CA -0.812 56.510 57.345 -0.039 0.000 1.206 97 W CB 0.603 30.040 29.460 -0.038 0.000 1.325 97 W HN 0.539 nan 8.180 nan 0.000 0.546 98 D N 2.612 122.951 120.400 -0.102 0.000 2.811 98 D HA -0.134 4.450 4.640 -0.093 0.000 0.231 98 D C 1.489 177.620 176.300 -0.282 0.000 1.157 98 D CA 2.993 56.883 54.000 -0.184 0.000 0.716 98 D CB -1.255 39.440 40.800 -0.176 0.000 1.077 98 D HN 1.767 nan 8.370 nan 0.000 0.428 99 G N -1.063 107.591 108.800 -0.244 0.000 2.162 99 G HA2 -0.383 3.521 3.960 -0.093 0.000 0.260 99 G HA3 -0.383 3.521 3.960 -0.093 0.000 0.260 99 G C 0.361 175.061 174.900 -0.333 0.000 0.976 99 G CA 0.903 45.867 45.100 -0.226 0.000 0.655 99 G HN 0.525 nan 8.290 nan 0.000 0.533 100 K N -0.130 119.915 120.400 -0.592 0.000 2.139 100 K HA 0.732 4.997 4.320 -0.093 0.000 0.243 100 K C -0.273 175.952 176.600 -0.624 0.000 0.983 100 K CA -0.257 55.572 56.287 -0.765 0.000 0.890 100 K CB 1.954 33.628 32.500 -1.377 0.000 1.090 100 K HN 0.172 nan 8.250 nan 0.000 0.445 101 S N 0.256 115.722 115.700 -0.390 0.000 2.548 101 S HA 0.419 4.833 4.470 -0.093 0.000 0.276 101 S C -1.471 173.170 174.600 0.069 0.000 1.129 101 S CA -0.525 57.625 58.200 -0.083 0.000 0.931 101 S CB 1.794 64.964 63.200 -0.051 0.000 1.068 101 S HN 0.540 nan 8.310 nan 0.000 0.480 102 T N 2.443 117.143 114.554 0.244 0.000 2.912 102 T HA 0.695 4.989 4.350 -0.093 0.000 0.299 102 T C -1.260 173.518 174.700 0.129 0.000 1.052 102 T CA -0.221 62.015 62.100 0.226 0.000 0.996 102 T CB 1.579 70.654 68.868 0.346 0.000 1.070 102 T HN 0.586 nan 8.240 nan 0.000 0.465 103 T N 4.595 119.208 114.554 0.097 0.000 2.807 103 T HA 0.672 4.966 4.350 -0.093 0.000 0.279 103 T C -0.766 173.935 174.700 0.001 0.000 0.993 103 T CA -0.392 61.730 62.100 0.036 0.000 0.970 103 T CB 0.679 69.569 68.868 0.036 0.000 0.950 103 T HN 0.462 nan 8.240 nan 0.000 0.441 104 I N 3.111 123.655 120.570 -0.043 0.000 2.436 104 I HA 0.411 4.525 4.170 -0.093 0.000 0.289 104 I C 0.004 176.113 176.117 -0.014 0.000 1.010 104 I CA -0.539 60.721 61.300 -0.066 0.000 1.098 104 I CB 1.621 39.537 38.000 -0.140 0.000 1.266 104 I HN 0.321 nan 8.210 nan 0.000 0.434 105 K N 6.385 126.774 120.400 -0.019 0.000 2.270 105 K HA 0.745 5.009 4.320 -0.093 0.000 0.255 105 K C -0.772 175.824 176.600 -0.006 0.000 0.936 105 K CA -0.926 55.359 56.287 -0.004 0.000 0.809 105 K CB 2.276 34.781 32.500 0.008 0.000 1.131 105 K HN 0.452 nan 8.250 nan 0.000 0.427 106 R N 2.285 122.781 120.500 -0.007 0.000 2.561 106 R HA 0.338 4.622 4.340 -0.093 0.000 0.297 106 R C -0.909 175.514 176.300 0.205 0.000 0.969 106 R CA -0.908 55.210 56.100 0.029 0.000 0.879 106 R CB 1.919 32.169 30.300 -0.083 0.000 1.178 106 R HN 0.640 nan 8.270 nan 0.000 0.445 107 K N 1.340 121.872 120.400 0.221 0.000 2.532 107 K HA 0.484 4.748 4.320 -0.093 0.000 0.265 107 K C -0.788 175.803 176.600 -0.016 0.000 0.948 107 K CA -1.226 55.182 56.287 0.202 0.000 0.842 107 K CB 1.878 34.434 32.500 0.094 0.000 1.392 107 K HN 0.135 nan 8.250 nan 0.000 0.436 108 R N 1.709 122.079 120.500 -0.217 0.000 2.298 108 R HA 0.194 4.478 4.340 -0.093 0.000 0.310 108 R C -0.830 175.407 176.300 -0.105 0.000 1.068 108 R CA -0.128 55.823 56.100 -0.248 0.000 0.957 108 R CB 0.939 31.022 30.300 -0.362 0.000 1.003 108 R HN 0.863 nan 8.270 nan 0.000 0.454 109 E N 3.270 123.434 120.200 -0.060 0.000 2.265 109 E HA 0.149 4.443 4.350 -0.093 0.000 0.262 109 E C -0.612 175.990 176.600 0.002 0.000 0.889 109 E CA -0.475 55.913 56.400 -0.021 0.000 0.789 109 E CB 0.790 30.485 29.700 -0.009 0.000 1.221 109 E HN 0.503 nan 8.360 nan 0.000 0.414 110 D N 2.834 123.237 120.400 0.005 0.000 3.574 110 D HA -0.262 4.322 4.640 -0.093 0.000 0.153 110 D C 0.084 176.410 176.300 0.043 0.000 0.965 110 D CA 1.450 55.462 54.000 0.020 0.000 1.047 110 D CB -0.321 40.493 40.800 0.023 0.000 0.492 110 D HN 0.648 nan 8.370 nan 0.000 0.492 111 D N 1.595 122.035 120.400 0.066 0.000 2.325 111 D HA 0.098 4.682 4.640 -0.093 0.000 0.225 111 D C 0.166 176.589 176.300 0.206 0.000 1.096 111 D CA 0.447 54.517 54.000 0.117 0.000 0.844 111 D CB 0.174 41.025 40.800 0.084 0.000 0.925 111 D HN 0.204 nan 8.370 nan 0.000 0.513 112 K N 0.348 120.832 120.400 0.140 0.000 2.118 112 K HA 0.483 4.747 4.320 -0.093 0.000 0.254 112 K C -0.303 176.294 176.600 -0.006 0.000 0.961 112 K CA -0.648 55.723 56.287 0.140 0.000 0.876 112 K CB 2.379 34.924 32.500 0.075 0.000 1.077 112 K HN -0.093 nan 8.250 nan 0.000 0.440 113 L N 2.910 124.043 121.223 -0.150 0.000 2.276 113 L HA 0.361 4.645 4.340 -0.093 0.000 0.286 113 L C -1.305 175.505 176.870 -0.100 0.000 1.024 113 L CA -0.924 53.685 54.840 -0.386 0.000 0.826 113 L CB 1.020 42.423 42.059 -1.093 0.000 1.211 113 L HN 0.327 nan 8.230 nan 0.000 0.422 114 V N 5.928 125.813 119.914 -0.049 0.000 2.370 114 V HA 0.331 4.395 4.120 -0.093 0.000 0.279 114 V C -0.050 176.053 176.094 0.016 0.000 1.029 114 V CA -0.528 61.779 62.300 0.011 0.000 0.870 114 V CB 1.710 33.537 31.823 0.007 0.000 0.984 114 V HN 0.458 nan 8.190 nan 0.000 0.451 115 V N 5.067 125.004 119.914 0.038 0.000 2.370 115 V HA 0.429 4.493 4.120 -0.093 0.000 0.283 115 V C -0.075 176.010 176.094 -0.015 0.000 1.023 115 V CA -0.605 61.700 62.300 0.009 0.000 0.857 115 V CB 1.524 33.364 31.823 0.027 0.000 0.985 115 V HN 0.916 nan 8.190 nan 0.000 0.443 116 E N 3.487 123.667 120.200 -0.033 0.000 2.155 116 E HA 0.450 4.744 4.350 -0.093 0.000 0.264 116 E C -1.258 175.277 176.600 -0.109 0.000 0.886 116 E CA -0.460 55.907 56.400 -0.054 0.000 0.752 116 E CB 1.563 31.248 29.700 -0.025 0.000 1.133 116 E HN 0.677 nan 8.360 nan 0.000 0.414 117 C N 3.488 122.657 119.300 -0.219 0.000 2.281 117 C HA 0.560 4.964 4.460 -0.093 0.000 0.325 117 C C 0.087 174.889 174.990 -0.313 0.000 1.282 117 C CA -0.793 57.961 59.018 -0.440 0.000 1.640 117 C CB 0.008 27.108 27.740 -1.066 0.000 2.288 117 C HN 0.453 nan 8.230 nan 0.000 0.507 118 V N 4.789 124.689 119.914 -0.024 0.000 2.604 118 V HA 0.719 4.783 4.120 -0.093 0.000 0.305 118 V C -0.307 175.965 176.094 0.297 0.000 1.043 118 V CA -0.417 61.967 62.300 0.140 0.000 0.888 118 V CB 1.782 33.647 31.823 0.070 0.000 0.995 118 V HN 0.937 nan 8.190 nan 0.000 0.429 119 M N 3.982 123.746 119.600 0.274 0.000 2.255 119 M HA 0.469 4.893 4.480 -0.093 0.000 0.275 119 M C -0.336 176.007 176.300 0.070 0.000 1.050 119 M CA -0.286 55.107 55.300 0.156 0.000 0.978 119 M CB 1.477 34.129 32.600 0.086 0.000 1.761 119 M HN 0.596 nan 8.290 nan 0.000 0.479 120 K N 3.706 124.124 120.400 0.031 0.000 3.078 120 K HA -0.237 4.027 4.320 -0.093 0.000 0.261 120 K C 0.652 177.261 176.600 0.016 0.000 0.947 120 K CA 1.155 57.445 56.287 0.005 0.000 0.702 120 K CB -1.978 30.510 32.500 -0.020 0.000 1.318 120 K HN 1.335 nan 8.250 nan 0.000 0.473 121 G N -1.673 107.146 108.800 0.032 0.000 2.234 121 G HA2 -0.282 3.622 3.960 -0.093 0.000 0.235 121 G HA3 -0.282 3.622 3.960 -0.093 0.000 0.235 121 G C 0.113 175.040 174.900 0.044 0.000 0.997 121 G CA -0.024 45.094 45.100 0.030 0.000 0.623 121 G HN 0.228 nan 8.290 nan 0.000 0.514 122 V N 2.219 122.173 119.914 0.066 0.000 2.407 122 V HA 0.644 4.708 4.120 -0.093 0.000 0.278 122 V C 0.334 176.509 176.094 0.136 0.000 1.037 122 V CA 0.226 62.580 62.300 0.089 0.000 0.900 122 V CB 1.496 33.372 31.823 0.088 0.000 0.983 122 V HN 0.298 nan 8.190 nan 0.000 0.459 123 T N 3.657 118.267 114.554 0.093 0.000 2.807 123 T HA 0.440 4.734 4.350 -0.093 0.000 0.279 123 T C -0.224 174.505 174.700 0.049 0.000 0.993 123 T CA -0.369 61.768 62.100 0.061 0.000 0.970 123 T CB 1.589 70.475 68.868 0.031 0.000 0.950 123 T HN 0.649 nan 8.240 nan 0.000 0.441 124 S N 1.963 117.658 115.700 -0.007 0.000 2.472 124 S HA 0.655 5.069 4.470 -0.093 0.000 0.303 124 S C -0.524 174.070 174.600 -0.009 0.000 1.099 124 S CA -0.544 57.674 58.200 0.029 0.000 1.077 124 S CB 0.844 64.114 63.200 0.116 0.000 1.031 124 S HN 0.636 nan 8.310 nan 0.000 0.487 125 T N 5.624 120.186 114.554 0.014 0.000 2.770 125 T HA 0.528 4.822 4.350 -0.093 0.000 0.283 125 T C -0.738 173.950 174.700 -0.021 0.000 0.988 125 T CA -0.778 61.318 62.100 -0.007 0.000 0.957 125 T CB 0.662 69.529 68.868 -0.002 0.000 0.930 125 T HN 0.498 nan 8.240 nan 0.000 0.443 126 R N 2.549 123.031 120.500 -0.031 0.000 2.437 126 R HA 0.583 4.867 4.340 -0.093 0.000 0.310 126 R C -1.079 175.206 176.300 -0.024 0.000 0.955 126 R CA -0.671 55.383 56.100 -0.077 0.000 0.851 126 R CB 1.822 32.072 30.300 -0.083 0.000 1.161 126 R HN 0.371 nan 8.270 nan 0.000 0.446 127 V N 4.455 124.304 119.914 -0.108 0.000 2.435 127 V HA 0.403 4.467 4.120 -0.093 0.000 0.290 127 V C -0.757 175.256 176.094 -0.135 0.000 1.030 127 V CA -0.672 61.603 62.300 -0.040 0.000 0.881 127 V CB 1.028 32.832 31.823 -0.031 0.000 0.983 127 V HN 0.543 nan 8.190 nan 0.000 0.445 128 Y N 2.283 122.587 120.300 0.006 0.000 2.468 128 Y HA 0.639 5.122 4.550 -0.111 0.000 0.342 128 Y C 0.385 176.437 175.900 0.254 0.000 1.021 128 Y CA -0.752 57.414 58.100 0.110 0.000 1.079 128 Y CB 1.949 40.465 38.460 0.093 0.000 1.226 128 Y HN 0.613 nan 8.280 nan 0.000 0.460 129 E N 1.057 121.548 120.200 0.486 0.000 2.392 129 E HA 0.481 4.775 4.350 -0.093 0.000 0.269 129 E C -1.014 175.794 176.600 0.347 0.000 0.924 129 E CA -1.361 55.317 56.400 0.462 0.000 0.784 129 E CB 1.819 31.640 29.700 0.202 0.000 1.292 129 E HN 0.422 nan 8.360 nan 0.000 0.447 130 R N 0.783 121.276 120.500 -0.012 0.000 2.489 130 R HA 0.256 4.540 4.340 -0.093 0.000 0.287 130 R C 0.073 176.275 176.300 -0.163 0.000 1.053 130 R CA -0.081 55.782 56.100 -0.394 0.000 1.036 130 R CB 0.548 30.565 30.300 -0.471 0.000 0.966 130 R HN 0.498 nan 8.270 nan 0.000 0.432 131 A N 0.000 122.718 122.820 -0.169 0.000 2.254 131 A HA 0.000 4.264 4.320 -0.093 0.000 0.244 131 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 131 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486