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 2vbj_1_A DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDGDG SIIAQIEPNQ SYKFKHRLKL TFKVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRDEG SVSNYILSEI KPLRNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKITEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.448 175.510 -0.103 0.000 1.280 2 N CA 0.000 53.023 53.050 -0.046 0.000 0.885 2 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 3 T N 1.302 115.767 114.554 -0.148 0.000 2.831 3 T HA 0.019 4.375 4.350 0.009 0.000 0.291 3 T C 0.531 174.936 174.700 -0.492 0.000 0.981 3 T CA 0.681 62.598 62.100 -0.305 0.000 1.174 3 T CB -0.013 68.643 68.868 -0.353 0.000 0.929 3 T HN 0.228 nan 8.240 nan 0.000 0.532 4 K N 3.647 123.809 120.400 -0.396 0.000 2.367 4 K HA 0.356 4.681 4.320 0.009 0.000 0.263 4 K C -1.245 175.202 176.600 -0.255 0.000 1.000 4 K CA -0.574 55.539 56.287 -0.289 0.000 0.891 4 K CB 0.260 32.693 32.500 -0.112 0.000 1.117 4 K HN 0.410 nan 8.250 nan 0.000 0.443 5 Y N 2.023 122.381 120.300 0.096 0.000 2.304 5 Y HA 0.153 4.708 4.550 0.009 0.000 0.327 5 Y C 0.859 176.830 175.900 0.117 0.000 1.209 5 Y CA -0.591 57.579 58.100 0.117 0.000 1.299 5 Y CB 0.452 39.091 38.460 0.298 0.000 1.249 5 Y HN 0.659 nan 8.280 nan 0.000 0.519 6 N N 0.886 119.736 118.700 0.250 0.000 2.503 6 N HA 0.086 4.831 4.740 0.009 0.000 0.267 6 N C 0.786 176.398 175.510 0.171 0.000 1.214 6 N CA -0.612 52.538 53.050 0.166 0.000 0.959 6 N CB 0.935 39.478 38.487 0.092 0.000 1.142 6 N HN 0.702 nan 8.380 nan 0.000 0.455 7 K N 0.763 121.213 120.400 0.084 0.000 2.063 7 K HA -0.217 4.108 4.320 0.009 0.000 0.208 7 K C 1.064 177.592 176.600 -0.121 0.000 1.048 7 K CA 1.517 57.785 56.287 -0.031 0.000 0.928 7 K CB -0.022 32.496 32.500 0.030 0.000 0.713 7 K HN 0.702 nan 8.250 nan 0.000 0.442 8 E N -0.433 119.763 120.200 -0.005 0.000 2.152 8 E HA -0.171 4.185 4.350 0.009 0.000 0.192 8 E C 1.815 178.437 176.600 0.037 0.000 0.983 8 E CA 0.867 57.268 56.400 0.001 0.000 0.818 8 E CB -0.148 29.575 29.700 0.038 0.000 0.758 8 E HN 0.323 nan 8.360 nan 0.000 0.467 9 F N 1.750 121.664 119.950 -0.060 0.000 2.075 9 F HA -0.184 4.348 4.527 0.008 0.000 0.297 9 F C 1.920 177.685 175.800 -0.057 0.000 1.113 9 F CA 1.356 59.331 58.000 -0.041 0.000 1.218 9 F CB -0.297 38.689 39.000 -0.023 0.000 0.984 9 F HN -0.114 nan 8.300 nan 0.000 0.472 10 L N -0.157 120.907 121.223 -0.265 0.000 2.083 10 L HA -0.240 4.105 4.340 0.009 0.000 0.209 10 L C 2.558 179.076 176.870 -0.586 0.000 1.083 10 L CA 1.186 55.723 54.840 -0.506 0.000 0.752 10 L CB -0.912 40.886 42.059 -0.435 0.000 0.899 10 L HN 0.259 nan 8.230 nan 0.000 0.433 11 L N -1.375 119.482 121.223 -0.610 0.000 1.970 11 L HA -0.288 4.058 4.340 0.009 0.000 0.212 11 L C 2.663 179.443 176.870 -0.149 0.000 1.071 11 L CA 1.695 56.309 54.840 -0.377 0.000 0.751 11 L CB -0.695 41.225 42.059 -0.232 0.000 0.889 11 L HN 0.171 nan 8.230 nan 0.000 0.432 12 Y N 0.078 120.270 120.300 -0.180 0.000 2.128 12 Y HA -0.318 4.237 4.550 0.008 0.000 0.284 12 Y C 2.385 178.235 175.900 -0.084 0.000 1.154 12 Y CA 1.766 59.815 58.100 -0.084 0.000 1.149 12 Y CB -0.125 38.301 38.460 -0.056 0.000 0.976 12 Y HN 0.067 nan 8.280 nan 0.000 0.505 13 L N 0.662 121.833 121.223 -0.087 0.000 2.093 13 L HA -0.040 4.305 4.340 0.009 0.000 0.208 13 L C 2.402 179.242 176.870 -0.051 0.000 1.085 13 L CA 1.994 56.761 54.840 -0.122 0.000 0.755 13 L CB -1.281 40.489 42.059 -0.482 0.000 0.904 13 L HN 0.298 nan 8.230 nan 0.000 0.435 14 A N -0.639 122.120 122.820 -0.101 0.000 1.933 14 A HA -0.039 4.286 4.320 0.009 0.000 0.218 14 A C 2.326 179.897 177.584 -0.020 0.000 1.175 14 A CA 1.427 53.453 52.037 -0.019 0.000 0.628 14 A CB -1.454 17.565 19.000 0.032 0.000 0.814 14 A HN 0.507 nan 8.150 nan 0.000 0.444 15 G N -1.570 107.178 108.800 -0.086 0.000 2.402 15 G HA2 -0.185 3.781 3.960 0.009 0.000 0.216 15 G HA3 -0.185 3.781 3.960 0.009 0.000 0.216 15 G C 1.448 176.270 174.900 -0.131 0.000 1.162 15 G CA 1.028 46.058 45.100 -0.117 0.000 0.777 15 G HN 0.444 nan 8.290 nan 0.000 0.539 16 F N 0.949 120.728 119.950 -0.284 0.000 2.171 16 F HA -0.053 4.478 4.527 0.008 0.000 0.300 16 F C 2.710 178.466 175.800 -0.072 0.000 1.090 16 F CA 1.109 58.989 58.000 -0.202 0.000 1.293 16 F CB 0.001 38.905 39.000 -0.159 0.000 1.013 16 F HN 0.003 nan 8.300 nan 0.000 0.486 17 V N -0.031 119.976 119.914 0.155 0.000 2.307 17 V HA -0.279 3.846 4.120 0.009 0.000 0.245 17 V C 2.011 178.118 176.094 0.020 0.000 1.045 17 V CA 2.123 64.516 62.300 0.154 0.000 1.024 17 V CB -0.636 31.378 31.823 0.319 0.000 0.651 17 V HN 0.222 nan 8.190 nan 0.000 0.449 18 D N 0.439 120.834 120.400 -0.007 0.000 2.182 18 D HA -0.123 4.523 4.640 0.009 0.000 0.201 18 D C 2.026 178.263 176.300 -0.105 0.000 0.986 18 D CA 1.623 55.599 54.000 -0.041 0.000 0.847 18 D CB -0.353 40.422 40.800 -0.041 0.000 0.942 18 D HN 0.495 nan 8.370 nan 0.000 0.467 19 G N 0.101 108.787 108.800 -0.191 0.000 2.499 19 G HA2 -0.143 3.823 3.960 0.009 0.000 0.213 19 G HA3 -0.143 3.823 3.960 0.009 0.000 0.213 19 G C 1.089 175.809 174.900 -0.300 0.000 1.230 19 G CA 0.386 45.320 45.100 -0.276 0.000 0.813 19 G HN 0.082 nan 8.290 nan 0.000 0.542 20 D N 0.263 120.404 120.400 -0.432 0.000 2.398 20 D HA 0.238 4.884 4.640 0.009 0.000 0.210 20 D C 1.185 177.383 176.300 -0.171 0.000 1.094 20 D CA 0.060 53.857 54.000 -0.338 0.000 0.839 20 D CB 0.784 41.288 40.800 -0.493 0.000 0.963 20 D HN 0.267 nan 8.370 nan 0.000 0.506 21 G N -0.444 108.285 108.800 -0.119 0.000 2.531 21 G HA2 0.496 4.462 3.960 0.009 0.000 0.313 21 G HA3 0.496 4.462 3.960 0.009 0.000 0.313 21 G C -0.716 174.135 174.900 -0.082 0.000 1.238 21 G CA -0.343 44.702 45.100 -0.092 0.000 0.994 21 G HN 0.015 nan 8.290 nan 0.000 0.493 22 S N -1.174 114.461 115.700 -0.109 0.000 2.566 22 S HA 0.489 4.965 4.470 0.009 0.000 0.273 22 S C -1.139 173.471 174.600 0.018 0.000 1.157 22 S CA -0.647 57.529 58.200 -0.041 0.000 0.938 22 S CB 0.856 64.021 63.200 -0.059 0.000 1.087 22 S HN 0.447 nan 8.310 nan 0.000 0.474 23 I N 5.519 126.143 120.570 0.091 0.000 2.354 23 I HA 0.467 4.643 4.170 0.009 0.000 0.286 23 I C -0.733 175.438 176.117 0.091 0.000 1.007 23 I CA -0.457 60.935 61.300 0.154 0.000 1.167 23 I CB 1.135 39.245 38.000 0.182 0.000 1.320 23 I HN 0.517 nan 8.210 nan 0.000 0.458 24 I N 5.787 126.407 120.570 0.084 0.000 2.406 24 I HA 0.627 4.802 4.170 0.009 0.000 0.290 24 I C 0.019 176.172 176.117 0.060 0.000 0.999 24 I CA -0.527 60.805 61.300 0.053 0.000 1.124 24 I CB 1.952 39.971 38.000 0.031 0.000 1.289 24 I HN 0.550 nan 8.210 nan 0.000 0.441 25 A N 6.279 129.128 122.820 0.049 0.000 2.330 25 A HA 0.775 5.100 4.320 0.009 0.000 0.313 25 A C -0.832 176.770 177.584 0.029 0.000 1.124 25 A CA -0.488 51.577 52.037 0.047 0.000 0.774 25 A CB 1.310 20.342 19.000 0.053 0.000 1.198 25 A HN 0.747 nan 8.150 nan 0.000 0.465 26 Q N 0.855 120.671 119.800 0.026 0.000 2.423 26 Q HA 0.645 4.991 4.340 0.009 0.000 0.278 26 Q C -1.437 174.571 176.000 0.014 0.000 1.097 26 Q CA -0.554 55.260 55.803 0.018 0.000 0.809 26 Q CB 2.888 31.640 28.738 0.023 0.000 1.391 26 Q HN 0.714 nan 8.270 nan 0.000 0.428 27 I N 1.368 121.949 120.570 0.017 0.000 2.382 27 I HA 0.250 4.425 4.170 0.009 0.000 0.285 27 I C -0.475 175.697 176.117 0.092 0.000 1.007 27 I CA -0.317 61.008 61.300 0.042 0.000 1.142 27 I CB 1.522 39.521 38.000 -0.002 0.000 1.289 27 I HN 0.526 nan 8.210 nan 0.000 0.453 28 E N 9.030 129.278 120.200 0.080 0.000 2.151 28 E HA 0.434 4.790 4.350 0.009 0.000 0.275 28 E C -2.497 174.129 176.600 0.043 0.000 0.936 28 E CA -2.172 54.257 56.400 0.047 0.000 0.777 28 E CB 1.535 31.224 29.700 -0.018 0.000 1.108 28 E HN 0.186 nan 8.360 nan 0.000 0.401 29 P HA 0.155 nan 4.420 nan 0.000 0.276 29 P C -1.133 176.098 177.300 -0.115 0.000 1.230 29 P CA -0.224 62.776 63.100 -0.166 0.000 0.776 29 P CB 0.580 32.228 31.700 -0.087 0.000 0.888 30 N N 2.343 120.960 118.700 -0.138 0.000 2.777 30 N HA 0.008 4.754 4.740 0.009 0.000 0.260 30 N C 0.454 176.015 175.510 0.084 0.000 1.113 30 N CA -0.204 52.876 53.050 0.050 0.000 0.996 30 N CB 1.192 39.823 38.487 0.240 0.000 1.584 30 N HN 0.142 nan 8.380 nan 0.000 0.573 31 Q N 0.653 120.470 119.800 0.029 0.000 2.488 31 Q HA -0.007 4.339 4.340 0.009 0.000 0.211 31 Q C 1.150 177.156 176.000 0.010 0.000 0.967 31 Q CA 0.958 56.764 55.803 0.005 0.000 0.926 31 Q CB 0.140 28.873 28.738 -0.008 0.000 0.992 31 Q HN 0.700 nan 8.270 nan 0.000 0.506 32 S N -1.376 114.333 115.700 0.014 0.000 2.575 32 S HA 0.074 4.549 4.470 0.009 0.000 0.215 32 S C 0.293 174.768 174.600 -0.207 0.000 0.966 32 S CA -0.455 57.684 58.200 -0.103 0.000 0.911 32 S CB -0.063 63.044 63.200 -0.155 0.000 0.780 32 S HN 0.097 nan 8.310 nan 0.000 0.514 33 Y N 1.936 122.191 120.300 -0.075 0.000 2.335 33 Y HA 0.469 5.023 4.550 0.008 0.000 0.323 33 Y C 1.615 177.425 175.900 -0.151 0.000 1.224 33 Y CA -1.054 56.986 58.100 -0.101 0.000 1.241 33 Y CB 0.761 39.179 38.460 -0.070 0.000 1.235 33 Y HN -0.104 nan 8.280 nan 0.000 0.492 34 K N 0.830 121.164 120.400 -0.111 0.000 2.074 34 K HA -0.149 4.177 4.320 0.009 0.000 0.209 34 K C 0.538 176.965 176.600 -0.289 0.000 1.048 34 K CA 1.626 57.716 56.287 -0.328 0.000 0.926 34 K CB -0.131 31.984 32.500 -0.642 0.000 0.713 34 K HN 0.528 nan 8.250 nan 0.000 0.444 35 F N 1.291 121.155 119.950 -0.144 0.000 2.660 35 F HA 0.155 4.687 4.527 0.009 0.000 0.297 35 F C 0.299 176.126 175.800 0.046 0.000 1.132 35 F CA -0.119 57.773 58.000 -0.180 0.000 1.372 35 F CB 0.372 38.995 39.000 -0.628 0.000 1.003 35 F HN -0.064 nan 8.300 nan 0.000 0.524 36 K N -0.801 119.697 120.400 0.165 0.000 3.363 36 K HA -0.273 4.053 4.320 0.009 0.000 0.313 36 K C -0.767 175.654 176.600 -0.299 0.000 1.259 36 K CA 1.045 57.338 56.287 0.011 0.000 0.942 36 K CB -2.403 30.095 32.500 -0.003 0.000 1.229 36 K HN 0.472 nan 8.250 nan 0.000 0.440 37 H N -0.960 118.158 119.070 0.080 0.000 3.016 37 H HA 0.653 5.215 4.556 0.009 0.000 0.362 37 H C -0.023 175.227 175.328 -0.130 0.000 1.233 37 H CA -0.971 55.097 56.048 0.034 0.000 1.124 37 H CB 1.400 31.293 29.762 0.217 0.000 1.850 37 H HN 0.147 nan 8.280 nan 0.000 0.549 38 R N 0.651 121.035 120.500 -0.192 0.000 2.854 38 R HA 0.676 5.022 4.340 0.009 0.000 0.271 38 R C -1.427 174.879 176.300 0.009 0.000 0.994 38 R CA -0.958 54.989 56.100 -0.255 0.000 0.945 38 R CB 1.350 31.127 30.300 -0.872 0.000 1.194 38 R HN 0.368 nan 8.270 nan 0.000 0.476 39 L N 1.240 122.513 121.223 0.083 0.000 2.312 39 L HA 0.503 4.848 4.340 0.009 0.000 0.281 39 L C -0.068 176.825 176.870 0.038 0.000 1.070 39 L CA -0.573 54.304 54.840 0.061 0.000 0.805 39 L CB 1.316 43.420 42.059 0.075 0.000 1.174 39 L HN 0.605 nan 8.230 nan 0.000 0.434 40 K N 3.124 123.544 120.400 0.034 0.000 2.426 40 K HA 0.572 4.897 4.320 0.009 0.000 0.254 40 K C -1.665 174.969 176.600 0.056 0.000 0.936 40 K CA -0.717 55.597 56.287 0.044 0.000 0.801 40 K CB 1.443 33.962 32.500 0.032 0.000 1.139 40 K HN 0.250 nan 8.250 nan 0.000 0.424 41 L N 2.962 124.228 121.223 0.073 0.000 2.356 41 L HA 0.514 4.859 4.340 0.009 0.000 0.277 41 L C -0.593 176.335 176.870 0.097 0.000 0.996 41 L CA -0.385 54.507 54.840 0.087 0.000 0.822 41 L CB 1.666 43.785 42.059 0.101 0.000 1.256 41 L HN 0.628 nan 8.230 nan 0.000 0.413 42 T N 3.205 117.820 114.554 0.101 0.000 2.921 42 T HA 0.433 4.788 4.350 0.009 0.000 0.297 42 T C -0.903 173.896 174.700 0.165 0.000 1.013 42 T CA -0.370 61.788 62.100 0.097 0.000 0.990 42 T CB 1.429 70.319 68.868 0.036 0.000 1.023 42 T HN 0.217 nan 8.240 nan 0.000 0.447 43 F N 3.912 123.893 119.950 0.052 0.000 2.410 43 F HA 0.668 5.202 4.527 0.011 0.000 0.349 43 F C 0.027 175.863 175.800 0.059 0.000 1.117 43 F CA -0.664 57.398 58.000 0.103 0.000 1.104 43 F CB 0.636 39.763 39.000 0.211 0.000 1.122 43 F HN 0.377 nan 8.300 nan 0.000 0.483 44 K N 6.060 126.124 120.400 -0.560 0.000 2.427 44 K HA 0.690 5.015 4.320 0.009 0.000 0.252 44 K C -2.268 174.044 176.600 -0.481 0.000 0.931 44 K CA -0.745 55.290 56.287 -0.420 0.000 0.793 44 K CB 2.113 34.490 32.500 -0.205 0.000 1.211 44 K HN 0.536 nan 8.250 nan 0.000 0.426 45 V N 2.990 122.757 119.914 -0.245 0.000 2.444 45 V HA 0.329 4.454 4.120 0.009 0.000 0.294 45 V C -0.515 175.587 176.094 0.014 0.000 1.022 45 V CA -0.702 61.554 62.300 -0.074 0.000 0.850 45 V CB 1.779 33.645 31.823 0.071 0.000 0.992 45 V HN 0.874 nan 8.190 nan 0.000 0.426 46 T N 4.603 119.157 114.554 0.000 0.000 2.867 46 T HA 0.712 5.067 4.350 0.009 0.000 0.282 46 T C -0.575 174.137 174.700 0.021 0.000 1.000 46 T CA -0.451 61.647 62.100 -0.003 0.000 1.042 46 T CB 1.667 70.514 68.868 -0.036 0.000 0.973 46 T HN 0.677 nan 8.240 nan 0.000 0.465 47 Q N 1.145 120.953 119.800 0.013 0.000 2.472 47 Q HA 0.345 4.690 4.340 0.009 0.000 0.281 47 Q C -1.144 174.848 176.000 -0.013 0.000 0.997 47 Q CA -0.777 55.021 55.803 -0.008 0.000 0.828 47 Q CB 1.581 30.308 28.738 -0.018 0.000 1.443 47 Q HN 0.567 nan 8.270 nan 0.000 0.390 48 K N 0.780 121.167 120.400 -0.022 0.000 2.524 48 K HA 0.002 4.328 4.320 0.009 0.000 0.279 48 K C 0.096 176.701 176.600 0.008 0.000 0.993 48 K CA 0.952 57.236 56.287 -0.005 0.000 1.030 48 K CB 0.465 32.962 32.500 -0.005 0.000 0.891 48 K HN 0.766 nan 8.250 nan 0.000 0.488 49 T N 3.248 117.816 114.554 0.025 0.000 2.881 49 T HA -0.197 4.159 4.350 0.009 0.000 0.270 49 T C 1.584 176.324 174.700 0.067 0.000 1.068 49 T CA 1.647 63.772 62.100 0.042 0.000 1.131 49 T CB -0.105 68.789 68.868 0.044 0.000 0.871 49 T HN 0.776 nan 8.240 nan 0.000 0.479 50 Q N 1.029 120.871 119.800 0.070 0.000 2.364 50 Q HA -0.054 4.291 4.340 0.009 0.000 0.209 50 Q C 1.665 177.769 176.000 0.174 0.000 0.977 50 Q CA 1.202 57.073 55.803 0.114 0.000 0.885 50 Q CB -0.164 28.633 28.738 0.098 0.000 0.941 50 Q HN 0.337 nan 8.270 nan 0.000 0.464 51 R N 0.650 121.195 120.500 0.074 0.000 2.552 51 R HA 0.173 4.518 4.340 0.009 0.000 0.314 51 R C 1.603 177.766 176.300 -0.229 0.000 1.041 51 R CA -0.102 55.950 56.100 -0.081 0.000 1.076 51 R CB 0.247 30.447 30.300 -0.166 0.000 1.290 51 R HN 0.301 nan 8.270 nan 0.000 0.563 52 R N 1.597 122.089 120.500 -0.014 0.000 2.200 52 R HA -0.153 4.193 4.340 0.009 0.000 0.234 52 R C 1.472 177.789 176.300 0.028 0.000 1.127 52 R CA 1.368 57.476 56.100 0.013 0.000 0.989 52 R CB -0.347 29.998 30.300 0.076 0.000 0.869 52 R HN 0.499 nan 8.270 nan 0.000 0.459 53 W N 0.105 121.465 121.300 0.102 0.000 2.350 53 W HA -0.211 4.453 4.660 0.007 0.000 0.289 53 W C 1.459 178.027 176.519 0.081 0.000 1.215 53 W CA 0.239 57.630 57.345 0.076 0.000 1.236 53 W CB -1.203 28.294 29.460 0.062 0.000 1.130 53 W HN 0.012 nan 8.180 nan 0.000 0.541 54 F N 2.084 121.386 119.950 -1.080 0.000 2.146 54 F HA -0.113 4.418 4.527 0.008 0.000 0.298 54 F C 2.401 177.932 175.800 -0.449 0.000 1.096 54 F CA 2.154 59.504 58.000 -1.084 0.000 1.275 54 F CB -0.514 37.721 39.000 -1.276 0.000 1.008 54 F HN -0.264 nan 8.300 nan 0.000 0.480 55 L N -0.382 120.779 121.223 -0.103 0.000 2.109 55 L HA -0.148 4.197 4.340 0.009 0.000 0.207 55 L C 2.075 178.927 176.870 -0.029 0.000 1.086 55 L CA 0.906 55.724 54.840 -0.036 0.000 0.760 55 L CB -0.834 41.271 42.059 0.077 0.000 0.910 55 L HN 0.045 nan 8.230 nan 0.000 0.437 56 D N 0.570 120.981 120.400 0.020 0.000 2.104 56 D HA -0.212 4.434 4.640 0.009 0.000 0.194 56 D C 2.098 178.402 176.300 0.006 0.000 0.994 56 D CA 1.218 55.255 54.000 0.061 0.000 0.830 56 D CB -0.066 40.802 40.800 0.113 0.000 0.959 56 D HN 0.171 nan 8.370 nan 0.000 0.452 57 K N 0.036 120.417 120.400 -0.032 0.000 2.074 57 K HA -0.178 4.148 4.320 0.009 0.000 0.209 57 K C 2.078 178.567 176.600 -0.185 0.000 1.048 57 K CA 0.598 56.831 56.287 -0.090 0.000 0.926 57 K CB -0.194 32.249 32.500 -0.095 0.000 0.713 57 K HN -0.014 nan 8.250 nan 0.000 0.444 58 L N 0.717 121.761 121.223 -0.298 0.000 2.042 58 L HA -0.192 4.154 4.340 0.009 0.000 0.210 58 L C 2.101 178.789 176.870 -0.304 0.000 1.076 58 L CA 1.430 56.044 54.840 -0.377 0.000 0.749 58 L CB -0.576 41.132 42.059 -0.586 0.000 0.893 58 L HN -0.009 nan 8.230 nan 0.000 0.432 59 V N -0.548 119.292 119.914 -0.123 0.000 2.282 59 V HA -0.363 3.762 4.120 0.009 0.000 0.249 59 V C 2.276 178.380 176.094 0.016 0.000 1.057 59 V CA 2.177 64.528 62.300 0.085 0.000 1.032 59 V CB -0.773 31.152 31.823 0.171 0.000 0.645 59 V HN 0.478 nan 8.190 nan 0.000 0.447 60 D N -0.584 119.801 120.400 -0.024 0.000 2.117 60 D HA -0.155 4.490 4.640 0.009 0.000 0.198 60 D C 2.238 178.491 176.300 -0.079 0.000 0.982 60 D CA 1.321 55.301 54.000 -0.033 0.000 0.828 60 D CB 0.024 40.801 40.800 -0.039 0.000 0.967 60 D HN 0.571 nan 8.370 nan 0.000 0.464 61 E N -0.386 119.723 120.200 -0.152 0.000 2.076 61 E HA -0.058 4.297 4.350 0.009 0.000 0.190 61 E C 2.208 178.682 176.600 -0.211 0.000 0.979 61 E CA 0.517 56.746 56.400 -0.285 0.000 0.807 61 E CB 0.099 29.522 29.700 -0.462 0.000 0.761 61 E HN 0.391 nan 8.360 nan 0.000 0.454 62 I N -0.062 120.426 120.570 -0.137 0.000 2.394 62 I HA -0.092 4.083 4.170 0.009 0.000 0.251 62 I C 1.733 177.938 176.117 0.147 0.000 1.136 62 I CA 0.975 62.235 61.300 -0.066 0.000 1.425 62 I CB -0.258 37.557 38.000 -0.309 0.000 1.079 62 I HN 0.325 nan 8.210 nan 0.000 0.425 63 G N 1.054 109.899 108.800 0.075 0.000 2.157 63 G HA2 -0.218 3.747 3.960 0.009 0.000 0.248 63 G HA3 -0.218 3.747 3.960 0.009 0.000 0.248 63 G C 0.057 175.020 174.900 0.104 0.000 0.979 63 G CA 0.253 45.405 45.100 0.086 0.000 0.650 63 G HN 0.353 nan 8.290 nan 0.000 0.529 64 V N -1.340 118.652 119.914 0.130 0.000 3.226 64 V HA 0.933 5.058 4.120 0.009 0.000 0.304 64 V C 0.541 176.751 176.094 0.193 0.000 1.336 64 V CA 1.241 63.626 62.300 0.141 0.000 1.066 64 V CB 1.734 33.634 31.823 0.128 0.000 1.087 64 V HN 2.412 nan 8.190 nan 0.000 0.451 65 G N 1.534 110.419 108.800 0.142 0.000 2.592 65 G HA2 0.201 4.167 3.960 0.009 0.000 0.684 65 G HA3 0.201 4.167 3.960 0.009 0.000 0.684 65 G C -1.376 173.569 174.900 0.075 0.000 1.291 65 G CA 0.374 45.455 45.100 -0.031 0.000 0.891 65 G HN 2.401 nan 8.290 nan 0.000 0.544 66 Y N -3.945 116.221 120.300 -0.223 0.000 2.744 66 Y HA 0.804 5.358 4.550 0.007 0.000 0.330 66 Y C -0.458 175.402 175.900 -0.067 0.000 1.263 66 Y CA -1.407 56.655 58.100 -0.063 0.000 1.065 66 Y CB 0.960 39.394 38.460 -0.043 0.000 1.306 66 Y HN 0.897 nan 8.280 nan 0.000 0.459 67 V N 1.782 121.816 119.914 0.201 0.000 2.495 67 V HA 0.670 4.796 4.120 0.009 0.000 0.298 67 V C -0.832 175.385 176.094 0.204 0.000 1.031 67 V CA -0.664 61.708 62.300 0.120 0.000 0.871 67 V CB 1.524 33.430 31.823 0.139 0.000 0.988 67 V HN 0.760 nan 8.190 nan 0.000 0.432 68 R N 2.759 123.339 120.500 0.134 0.000 2.437 68 R HA 0.443 4.789 4.340 0.009 0.000 0.310 68 R C -0.796 175.552 176.300 0.080 0.000 0.955 68 R CA -0.389 55.797 56.100 0.143 0.000 0.851 68 R CB 1.287 31.686 30.300 0.166 0.000 1.161 68 R HN 0.721 nan 8.270 nan 0.000 0.446 69 D N 2.755 123.198 120.400 0.072 0.000 2.312 69 D HA 0.076 4.721 4.640 0.009 0.000 0.252 69 D C -0.546 175.779 176.300 0.043 0.000 1.150 69 D CA 0.106 54.138 54.000 0.053 0.000 0.870 69 D CB 1.264 42.095 40.800 0.051 0.000 1.153 69 D HN 0.678 nan 8.370 nan 0.000 0.457 70 E N 1.580 121.800 120.200 0.033 0.000 2.609 70 E HA 0.341 4.697 4.350 0.009 0.000 0.208 70 E C 0.958 177.571 176.600 0.022 0.000 1.013 70 E CA -0.133 56.282 56.400 0.026 0.000 1.093 70 E CB 0.385 30.096 29.700 0.019 0.000 1.129 70 E HN 0.773 nan 8.360 nan 0.000 0.450 71 G N 0.916 109.730 108.800 0.025 0.000 3.031 71 G HA2 -0.437 3.528 3.960 0.009 0.000 0.289 71 G HA3 -0.437 3.528 3.960 0.009 0.000 0.289 71 G C 1.244 176.156 174.900 0.022 0.000 1.393 71 G CA 0.334 45.447 45.100 0.022 0.000 1.010 71 G HN 0.317 nan 8.290 nan 0.000 0.579 72 S N 0.152 115.861 115.700 0.016 0.000 2.406 72 S HA 0.316 4.791 4.470 0.009 0.000 0.228 72 S C 1.250 175.858 174.600 0.014 0.000 1.020 72 S CA 2.274 60.483 58.200 0.014 0.000 0.965 72 S CB -0.598 62.608 63.200 0.009 0.000 0.798 72 S HN 1.930 nan 8.310 nan 0.000 0.488 73 V N -1.426 118.495 119.914 0.011 0.000 3.001 73 V HA 0.863 4.989 4.120 0.009 0.000 0.314 73 V C -0.486 175.618 176.094 0.016 0.000 1.099 73 V CA -0.789 61.516 62.300 0.009 0.000 0.989 73 V CB 1.827 33.649 31.823 -0.002 0.000 1.040 73 V HN 0.114 nan 8.190 nan 0.000 0.434 74 S N 1.633 117.344 115.700 0.018 0.000 2.689 74 S HA 0.693 5.168 4.470 0.009 0.000 0.306 74 S C -0.767 173.845 174.600 0.019 0.000 1.104 74 S CA -0.725 57.491 58.200 0.027 0.000 0.973 74 S CB 1.484 64.709 63.200 0.041 0.000 1.121 74 S HN 0.947 nan 8.310 nan 0.000 0.523 75 N N 0.117 118.825 118.700 0.014 0.000 2.310 75 N HA 0.339 5.084 4.740 0.009 0.000 0.292 75 N C -1.797 173.698 175.510 -0.025 0.000 1.049 75 N CA -0.578 52.464 53.050 -0.013 0.000 0.849 75 N CB 1.475 39.928 38.487 -0.057 0.000 1.532 75 N HN 0.628 nan 8.380 nan 0.000 0.479 76 Y N 3.737 123.964 120.300 -0.121 0.000 2.359 76 Y HA 0.449 5.004 4.550 0.009 0.000 0.330 76 Y C -0.843 174.891 175.900 -0.277 0.000 1.143 76 Y CA -0.065 57.927 58.100 -0.179 0.000 1.318 76 Y CB 0.483 38.871 38.460 -0.119 0.000 1.234 76 Y HN 0.336 nan 8.280 nan 0.000 0.522 77 I N 7.907 127.737 120.570 -1.232 0.000 2.533 77 I HA 0.284 4.459 4.170 0.009 0.000 0.290 77 I C -1.519 173.941 176.117 -1.094 0.000 1.056 77 I CA -0.911 59.805 61.300 -0.975 0.000 1.057 77 I CB 1.547 38.977 38.000 -0.950 0.000 1.240 77 I HN 0.535 nan 8.210 nan 0.000 0.423 78 L N 6.254 127.187 121.223 -0.483 0.000 2.372 78 L HA 0.499 4.845 4.340 0.009 0.000 0.274 78 L C 0.410 177.293 176.870 0.021 0.000 0.988 78 L CA 0.311 55.053 54.840 -0.164 0.000 0.833 78 L CB 1.650 43.769 42.059 0.100 0.000 1.236 78 L HN 0.682 nan 8.230 nan 0.000 0.410 79 S N 1.030 116.754 115.700 0.041 0.000 2.679 79 S HA 0.291 4.767 4.470 0.009 0.000 0.258 79 S C 0.369 175.032 174.600 0.104 0.000 1.068 79 S CA -0.381 57.873 58.200 0.089 0.000 1.115 79 S CB -0.114 63.134 63.200 0.079 0.000 1.078 79 S HN 0.617 nan 8.310 nan 0.000 0.603 80 E N 1.805 122.069 120.200 0.106 0.000 2.480 80 E HA 0.084 4.439 4.350 0.009 0.000 0.258 80 E C 0.598 177.261 176.600 0.106 0.000 0.984 80 E CA -0.199 56.263 56.400 0.103 0.000 0.930 80 E CB 0.396 30.157 29.700 0.101 0.000 0.936 80 E HN 0.196 nan 8.360 nan 0.000 0.466 81 I N 4.094 124.724 120.570 0.100 0.000 2.179 81 I HA -0.264 3.911 4.170 0.009 0.000 0.242 81 I C 2.266 178.445 176.117 0.103 0.000 1.088 81 I CA 1.488 62.850 61.300 0.102 0.000 1.357 81 I CB -0.817 37.240 38.000 0.096 0.000 1.051 81 I HN 0.482 nan 8.210 nan 0.000 0.409 82 K N 1.807 122.264 120.400 0.094 0.000 2.002 82 K HA -0.108 4.218 4.320 0.009 0.000 0.209 82 K C -0.641 176.025 176.600 0.111 0.000 1.048 82 K CA 1.606 57.949 56.287 0.092 0.000 0.930 82 K CB -1.463 31.083 32.500 0.077 0.000 0.714 82 K HN 0.173 nan 8.250 nan 0.000 0.438 83 P HA -0.138 nan 4.420 nan 0.000 0.219 83 P C 1.436 178.852 177.300 0.193 0.000 1.150 83 P CA 0.844 64.035 63.100 0.152 0.000 0.814 83 P CB -0.015 31.769 31.700 0.139 0.000 0.787 84 L N 0.673 121.998 121.223 0.171 0.000 2.042 84 L HA -0.122 4.223 4.340 0.009 0.000 0.210 84 L C 2.773 179.754 176.870 0.184 0.000 1.076 84 L CA 1.883 56.842 54.840 0.198 0.000 0.749 84 L CB -1.205 40.954 42.059 0.167 0.000 0.893 84 L HN -0.200 nan 8.230 nan 0.000 0.432 85 R N -0.667 119.917 120.500 0.140 0.000 2.081 85 R HA -0.224 4.122 4.340 0.009 0.000 0.235 85 R C 2.243 178.609 176.300 0.110 0.000 1.131 85 R CA 1.727 57.890 56.100 0.106 0.000 0.960 85 R CB -0.403 29.950 30.300 0.088 0.000 0.856 85 R HN 0.566 nan 8.270 nan 0.000 0.436 86 N N -0.095 118.692 118.700 0.146 0.000 2.120 86 N HA -0.216 4.530 4.740 0.009 0.000 0.188 86 N C 1.542 177.197 175.510 0.242 0.000 1.024 86 N CA 1.575 54.723 53.050 0.163 0.000 0.852 86 N CB -0.335 38.252 38.487 0.167 0.000 1.003 86 N HN 0.249 nan 8.380 nan 0.000 0.424 87 F N 0.787 120.823 119.950 0.142 0.000 2.113 87 F HA 0.079 4.612 4.527 0.010 0.000 0.297 87 F C 1.856 177.655 175.800 -0.001 0.000 1.103 87 F CA 1.154 59.229 58.000 0.124 0.000 1.248 87 F CB -0.447 38.553 39.000 0.000 0.000 0.999 87 F HN 0.061 nan 8.300 nan 0.000 0.475 88 L N -0.396 120.710 121.223 -0.195 0.000 2.141 88 L HA -0.196 4.150 4.340 0.009 0.000 0.209 88 L C 2.307 179.046 176.870 -0.218 0.000 1.094 88 L CA 1.600 56.232 54.840 -0.347 0.000 0.763 88 L CB -1.111 40.870 42.059 -0.130 0.000 0.908 88 L HN 0.165 nan 8.230 nan 0.000 0.437 89 T N -0.770 113.731 114.554 -0.087 0.000 2.699 89 T HA -0.267 4.089 4.350 0.009 0.000 0.268 89 T C 1.869 176.537 174.700 -0.053 0.000 1.036 89 T CA 1.438 63.508 62.100 -0.050 0.000 1.147 89 T CB -0.153 68.717 68.868 0.003 0.000 0.862 89 T HN 0.415 nan 8.240 nan 0.000 0.446 90 Q N -0.287 119.496 119.800 -0.029 0.000 2.187 90 Q HA 0.100 4.445 4.340 0.009 0.000 0.199 90 Q C 2.244 178.258 176.000 0.024 0.000 0.957 90 Q CA 0.695 56.532 55.803 0.056 0.000 0.857 90 Q CB -0.145 28.734 28.738 0.236 0.000 0.929 90 Q HN 0.331 nan 8.270 nan 0.000 0.453 91 L N 0.735 121.819 121.223 -0.233 0.000 2.162 91 L HA -0.113 4.233 4.340 0.009 0.000 0.205 91 L C 2.378 179.202 176.870 -0.077 0.000 1.086 91 L CA 1.373 56.076 54.840 -0.227 0.000 0.778 91 L CB -0.423 41.179 42.059 -0.760 0.000 0.928 91 L HN 0.134 nan 8.230 nan 0.000 0.446 92 Q N 0.536 120.244 119.800 -0.153 0.000 2.156 92 Q HA -0.223 4.122 4.340 0.009 0.000 0.211 92 Q C -0.572 175.344 176.000 -0.139 0.000 0.995 92 Q CA 2.737 58.466 55.803 -0.124 0.000 0.877 92 Q CB -1.553 27.113 28.738 -0.121 0.000 0.920 92 Q HN 0.347 nan 8.270 nan 0.000 0.416 93 P HA -0.097 nan 4.420 nan 0.000 0.222 93 P C 0.540 177.550 177.300 -0.483 0.000 1.147 93 P CA 1.170 64.009 63.100 -0.435 0.000 0.790 93 P CB -0.283 30.987 31.700 -0.717 0.000 0.780 94 F N -2.031 117.877 119.950 -0.071 0.000 2.746 94 F HA 0.182 4.715 4.527 0.009 0.000 0.297 94 F C 1.240 177.003 175.800 -0.062 0.000 1.113 94 F CA -0.243 57.721 58.000 -0.060 0.000 1.367 94 F CB -0.559 38.401 39.000 -0.066 0.000 1.111 94 F HN -0.250 nan 8.300 nan 0.000 0.590 95 L N 0.958 122.222 121.223 0.068 0.000 2.426 95 L HA 0.097 4.443 4.340 0.009 0.000 0.271 95 L C 1.133 178.005 176.870 0.003 0.000 1.169 95 L CA 0.357 55.213 54.840 0.028 0.000 0.836 95 L CB 0.878 42.938 42.059 0.003 0.000 1.112 95 L HN 0.090 nan 8.230 nan 0.000 0.465 96 K N 2.094 122.495 120.400 0.001 0.000 2.424 96 K HA 0.223 4.548 4.320 0.009 0.000 0.198 96 K C 1.436 178.026 176.600 -0.017 0.000 1.190 96 K CA 0.206 56.486 56.287 -0.011 0.000 0.935 96 K CB 0.460 32.954 32.500 -0.009 0.000 1.087 96 K HN 0.481 nan 8.250 nan 0.000 0.524 97 L N 0.602 121.816 121.223 -0.015 0.000 2.408 97 L HA 0.101 4.446 4.340 0.009 0.000 0.215 97 L C 1.143 178.007 176.870 -0.010 0.000 1.081 97 L CA 0.821 55.650 54.840 -0.018 0.000 0.840 97 L CB 0.204 42.248 42.059 -0.025 0.000 1.002 97 L HN -0.024 nan 8.230 nan 0.000 0.468 98 K N -0.585 119.816 120.400 0.001 0.000 2.478 98 K HA 0.096 4.422 4.320 0.009 0.000 0.205 98 K C 1.312 177.915 176.600 0.006 0.000 1.033 98 K CA -0.143 56.152 56.287 0.014 0.000 1.091 98 K CB 0.737 33.264 32.500 0.044 0.000 0.844 98 K HN 0.110 nan 8.250 nan 0.000 0.507 99 Q N 1.771 121.563 119.800 -0.013 0.000 2.084 99 Q HA -0.141 4.205 4.340 0.009 0.000 0.202 99 Q C 1.390 177.368 176.000 -0.038 0.000 0.978 99 Q CA 1.597 57.380 55.803 -0.032 0.000 0.844 99 Q CB 0.258 28.969 28.738 -0.045 0.000 0.898 99 Q HN 0.194 nan 8.270 nan 0.000 0.426 100 K N -0.165 120.215 120.400 -0.034 0.000 2.097 100 K HA -0.191 4.135 4.320 0.009 0.000 0.205 100 K C 2.174 178.755 176.600 -0.032 0.000 1.050 100 K CA 1.489 57.751 56.287 -0.042 0.000 0.938 100 K CB 0.014 32.490 32.500 -0.040 0.000 0.718 100 K HN 0.185 nan 8.250 nan 0.000 0.442 101 Q N 0.480 120.275 119.800 -0.009 0.000 2.050 101 Q HA -0.127 4.219 4.340 0.009 0.000 0.202 101 Q C 2.113 178.124 176.000 0.017 0.000 0.980 101 Q CA 1.836 57.646 55.803 0.012 0.000 0.840 101 Q CB -0.357 28.401 28.738 0.033 0.000 0.898 101 Q HN 0.346 nan 8.270 nan 0.000 0.424 102 A N 1.291 124.119 122.820 0.013 0.000 1.873 102 A HA -0.286 4.039 4.320 0.009 0.000 0.218 102 A C 1.833 179.403 177.584 -0.023 0.000 1.193 102 A CA 1.989 54.026 52.037 -0.000 0.000 0.629 102 A CB -0.774 18.206 19.000 -0.034 0.000 0.826 102 A HN 0.355 nan 8.150 nan 0.000 0.447 103 N N -0.078 118.594 118.700 -0.046 0.000 2.244 103 N HA -0.070 4.676 4.740 0.009 0.000 0.183 103 N C 1.665 177.126 175.510 -0.081 0.000 1.016 103 N CA 1.242 54.251 53.050 -0.069 0.000 0.866 103 N CB -0.486 37.949 38.487 -0.088 0.000 0.980 103 N HN 0.517 nan 8.380 nan 0.000 0.430 104 L N 0.411 121.591 121.223 -0.071 0.000 2.083 104 L HA -0.126 4.220 4.340 0.009 0.000 0.209 104 L C 2.241 179.117 176.870 0.011 0.000 1.083 104 L CA 0.733 55.533 54.840 -0.067 0.000 0.752 104 L CB -0.370 41.671 42.059 -0.031 0.000 0.899 104 L HN -0.040 nan 8.230 nan 0.000 0.433 105 V N -0.115 119.820 119.914 0.035 0.000 2.358 105 V HA -0.274 3.852 4.120 0.009 0.000 0.246 105 V C 2.345 178.479 176.094 0.065 0.000 1.047 105 V CA 1.557 63.900 62.300 0.072 0.000 1.035 105 V CB -0.294 31.577 31.823 0.080 0.000 0.658 105 V HN 0.338 nan 8.190 nan 0.000 0.452 106 L N -0.236 121.003 121.223 0.027 0.000 2.046 106 L HA -0.209 4.137 4.340 0.009 0.000 0.208 106 L C 2.593 179.478 176.870 0.025 0.000 1.077 106 L CA 1.899 56.752 54.840 0.021 0.000 0.747 106 L CB -0.605 41.447 42.059 -0.012 0.000 0.896 106 L HN 0.310 nan 8.230 nan 0.000 0.432 107 K N 0.839 121.226 120.400 -0.021 0.000 2.026 107 K HA -0.190 4.136 4.320 0.009 0.000 0.208 107 K C 2.104 178.793 176.600 0.149 0.000 1.048 107 K CA 1.456 57.706 56.287 -0.061 0.000 0.929 107 K CB -0.095 32.211 32.500 -0.324 0.000 0.713 107 K HN 0.194 nan 8.250 nan 0.000 0.439 108 I N 0.683 121.404 120.570 0.250 0.000 2.179 108 I HA -0.286 3.890 4.170 0.009 0.000 0.242 108 I C 2.251 178.501 176.117 0.223 0.000 1.088 108 I CA 1.512 63.030 61.300 0.363 0.000 1.357 108 I CB -0.477 37.681 38.000 0.264 0.000 1.051 108 I HN 0.240 nan 8.210 nan 0.000 0.409 109 T N 0.043 114.690 114.554 0.154 0.000 2.665 109 T HA -0.289 4.066 4.350 0.009 0.000 0.268 109 T C 1.809 176.582 174.700 0.121 0.000 1.035 109 T CA 1.936 64.109 62.100 0.123 0.000 1.151 109 T CB -0.349 68.579 68.868 0.100 0.000 0.862 109 T HN 0.505 nan 8.240 nan 0.000 0.438 110 E N 0.263 120.534 120.200 0.119 0.000 2.153 110 E HA -0.186 4.170 4.350 0.009 0.000 0.194 110 E C 1.855 178.535 176.600 0.134 0.000 0.988 110 E CA 0.886 57.351 56.400 0.107 0.000 0.811 110 E CB 0.050 29.798 29.700 0.081 0.000 0.746 110 E HN 0.355 nan 8.360 nan 0.000 0.466 111 Q N 0.036 119.949 119.800 0.189 0.000 2.392 111 Q HA 0.097 4.442 4.340 0.009 0.000 0.203 111 Q C 2.200 178.279 176.000 0.133 0.000 0.917 111 Q CA 0.041 55.953 55.803 0.182 0.000 0.939 111 Q CB 0.278 29.174 28.738 0.264 0.000 1.063 111 Q HN 0.411 nan 8.270 nan 0.000 0.516 112 L N 0.931 122.233 121.223 0.131 0.000 2.012 112 L HA -0.197 4.148 4.340 0.009 0.000 0.210 112 L C -0.549 176.394 176.870 0.121 0.000 1.073 112 L CA 1.641 56.557 54.840 0.127 0.000 0.748 112 L CB -1.714 40.418 42.059 0.123 0.000 0.891 112 L HN 0.140 nan 8.230 nan 0.000 0.431 113 P HA -0.197 nan 4.420 nan 0.000 0.215 113 P C 1.652 179.007 177.300 0.091 0.000 1.163 113 P CA 2.087 65.240 63.100 0.088 0.000 0.894 113 P CB -0.104 31.641 31.700 0.075 0.000 0.791 114 S N -1.242 114.513 115.700 0.092 0.000 2.555 114 S HA 0.082 4.558 4.470 0.009 0.000 0.230 114 S C 1.923 176.591 174.600 0.113 0.000 0.978 114 S CA 0.741 58.996 58.200 0.091 0.000 0.934 114 S CB -1.033 62.214 63.200 0.079 0.000 0.766 114 S HN 0.121 nan 8.310 nan 0.000 0.533 115 A N 1.907 124.809 122.820 0.137 0.000 1.929 115 A HA 0.229 4.554 4.320 0.009 0.000 0.216 115 A C 2.033 179.809 177.584 0.320 0.000 1.176 115 A CA 1.371 53.532 52.037 0.206 0.000 0.628 115 A CB -1.001 18.126 19.000 0.211 0.000 0.816 115 A HN 0.646 nan 8.150 nan 0.000 0.444 116 K N -0.377 120.157 120.400 0.223 0.000 2.911 116 K HA 0.497 4.822 4.320 0.009 0.000 0.239 116 K C 0.519 177.168 176.600 0.081 0.000 1.090 116 K CA 1.146 57.517 56.287 0.140 0.000 1.225 116 K CB -1.291 31.246 32.500 0.061 0.000 1.087 116 K HN 0.870 nan 8.250 nan 0.000 0.464 117 E N -0.831 119.485 120.200 0.194 0.000 2.671 117 E HA 0.268 4.623 4.350 0.009 0.000 0.204 117 E C 0.147 176.866 176.600 0.198 0.000 0.940 117 E CA 0.449 56.931 56.400 0.137 0.000 1.328 117 E CB -0.190 29.564 29.700 0.089 0.000 1.214 117 E HN 0.822 nan 8.360 nan 0.000 0.624 118 S N -0.050 115.828 115.700 0.297 0.000 2.542 118 S HA 0.697 5.173 4.470 0.009 0.000 0.276 118 S C -3.246 171.387 174.600 0.056 0.000 1.148 118 S CA -1.269 57.058 58.200 0.212 0.000 0.886 118 S CB 2.042 65.298 63.200 0.093 0.000 1.109 118 S HN 0.050 nan 8.310 nan 0.000 0.458 119 P HA 0.331 nan 4.420 nan 0.000 0.272 119 P C 0.198 177.403 177.300 -0.157 0.000 1.254 119 P CA 0.388 63.265 63.100 -0.372 0.000 0.795 119 P CB 0.208 31.748 31.700 -0.267 0.000 1.022 120 D N -1.831 118.475 120.400 -0.156 0.000 2.884 120 D HA -0.226 4.420 4.640 0.009 0.000 0.186 120 D C 1.191 177.419 176.300 -0.120 0.000 1.520 120 D CA 2.217 56.150 54.000 -0.111 0.000 1.997 120 D CB -1.157 39.603 40.800 -0.068 0.000 1.362 120 D HN 0.457 nan 8.370 nan 0.000 0.474 121 K N 0.246 120.590 120.400 -0.094 0.000 2.308 121 K HA 0.125 4.451 4.320 0.009 0.000 0.197 121 K C 1.941 178.462 176.600 -0.133 0.000 1.049 121 K CA 0.734 56.955 56.287 -0.109 0.000 0.991 121 K CB -0.376 32.102 32.500 -0.037 0.000 0.836 121 K HN 0.185 nan 8.250 nan 0.000 0.500 122 F N 0.973 120.791 119.950 -0.220 0.000 2.134 122 F HA -0.100 4.432 4.527 0.008 0.000 0.299 122 F C 1.601 177.230 175.800 -0.284 0.000 1.097 122 F CA 1.279 59.147 58.000 -0.221 0.000 1.264 122 F CB -0.164 38.682 39.000 -0.256 0.000 1.001 122 F HN 0.006 nan 8.300 nan 0.000 0.479 123 L N 0.474 121.533 121.223 -0.274 0.000 2.131 123 L HA -0.224 4.122 4.340 0.009 0.000 0.210 123 L C 2.340 178.969 176.870 -0.402 0.000 1.092 123 L CA 2.144 56.785 54.840 -0.332 0.000 0.759 123 L CB -0.920 41.016 42.059 -0.204 0.000 0.903 123 L HN 0.368 nan 8.230 nan 0.000 0.435 124 E N -0.625 119.329 120.200 -0.410 0.000 2.072 124 E HA -0.181 4.175 4.350 0.009 0.000 0.191 124 E C 2.161 178.181 176.600 -0.968 0.000 0.985 124 E CA 1.324 57.409 56.400 -0.524 0.000 0.801 124 E CB 0.199 29.629 29.700 -0.450 0.000 0.750 124 E HN 0.292 nan 8.360 nan 0.000 0.452 125 V N 0.624 119.943 119.914 -0.992 0.000 2.407 125 V HA -0.314 3.811 4.120 0.009 0.000 0.248 125 V C 2.492 178.182 176.094 -0.674 0.000 1.055 125 V CA 1.540 63.190 62.300 -1.083 0.000 1.049 125 V CB -0.492 30.930 31.823 -0.669 0.000 0.662 125 V HN 0.539 nan 8.190 nan 0.000 0.455 126 C N 0.767 119.684 119.300 -0.638 0.000 2.411 126 C HA -0.154 4.312 4.460 0.009 0.000 0.279 126 C C 3.109 177.941 174.990 -0.262 0.000 1.288 126 C CA 1.706 60.451 59.018 -0.455 0.000 1.764 126 C CB -1.378 26.052 27.740 -0.517 0.000 1.974 126 C HN 0.786 nan 8.230 nan 0.000 0.498 127 T N -2.419 111.974 114.554 -0.269 0.000 2.995 127 T HA -0.130 4.225 4.350 0.009 0.000 0.269 127 T C 1.415 176.173 174.700 0.098 0.000 1.091 127 T CA 1.001 63.047 62.100 -0.090 0.000 1.128 127 T CB -0.302 68.532 68.868 -0.056 0.000 0.891 127 T HN 0.597 nan 8.240 nan 0.000 0.492 128 W N 1.183 122.428 121.300 -0.091 0.000 2.476 128 W HA 0.253 4.918 4.660 0.009 0.000 0.281 128 W C 2.339 178.822 176.519 -0.060 0.000 1.230 128 W CA -0.930 56.376 57.345 -0.065 0.000 1.287 128 W CB -1.313 28.112 29.460 -0.057 0.000 1.108 128 W HN 0.152 nan 8.180 nan 0.000 0.567 129 V N 1.014 121.001 119.914 0.122 0.000 2.287 129 V HA -0.311 3.815 4.120 0.009 0.000 0.248 129 V C 2.084 178.196 176.094 0.031 0.000 1.053 129 V CA 2.321 64.648 62.300 0.045 0.000 1.027 129 V CB -0.961 30.844 31.823 -0.030 0.000 0.646 129 V HN -0.023 nan 8.190 nan 0.000 0.447 130 D N -0.285 120.122 120.400 0.011 0.000 2.133 130 D HA -0.230 4.416 4.640 0.009 0.000 0.192 130 D C 2.338 178.653 176.300 0.026 0.000 1.001 130 D CA 1.558 55.563 54.000 0.008 0.000 0.844 130 D CB -0.303 40.496 40.800 -0.002 0.000 0.944 130 D HN 0.526 nan 8.370 nan 0.000 0.447 131 Q N -0.274 119.557 119.800 0.052 0.000 2.124 131 Q HA -0.088 4.257 4.340 0.009 0.000 0.202 131 Q C 2.512 178.529 176.000 0.028 0.000 0.977 131 Q CA 0.664 56.492 55.803 0.042 0.000 0.850 131 Q CB -0.010 28.762 28.738 0.056 0.000 0.901 131 Q HN 0.389 nan 8.270 nan 0.000 0.429 132 I N 0.356 120.950 120.570 0.039 0.000 2.252 132 I HA -0.253 3.923 4.170 0.009 0.000 0.245 132 I C 2.398 178.528 176.117 0.021 0.000 1.102 132 I CA 0.885 62.203 61.300 0.030 0.000 1.385 132 I CB -0.394 37.633 38.000 0.044 0.000 1.064 132 I HN 0.135 nan 8.210 nan 0.000 0.414 133 A N 0.778 123.609 122.820 0.020 0.000 1.978 133 A HA -0.184 4.141 4.320 0.009 0.000 0.220 133 A C 2.508 180.096 177.584 0.006 0.000 1.170 133 A CA 1.885 53.928 52.037 0.011 0.000 0.636 133 A CB -0.726 18.279 19.000 0.008 0.000 0.810 133 A HN 0.453 nan 8.150 nan 0.000 0.448 134 A N -0.476 122.348 122.820 0.007 0.000 1.930 134 A HA 0.048 4.374 4.320 0.009 0.000 0.217 134 A C 2.098 179.682 177.584 -0.001 0.000 1.175 134 A CA 1.341 53.379 52.037 0.002 0.000 0.627 134 A CB -0.467 18.535 19.000 0.003 0.000 0.815 134 A HN 0.469 nan 8.150 nan 0.000 0.443 135 L N -0.294 120.929 121.223 0.000 0.000 2.156 135 L HA -0.052 4.294 4.340 0.009 0.000 0.208 135 L C 0.626 177.493 176.870 -0.004 0.000 1.095 135 L CA 0.070 54.908 54.840 -0.003 0.000 0.770 135 L CB -0.491 41.566 42.059 -0.003 0.000 0.914 135 L HN 0.303 nan 8.230 nan 0.000 0.439 136 N N 0.003 118.703 118.700 -0.000 0.000 2.347 136 N HA 0.022 4.767 4.740 0.009 0.000 0.253 136 N C -0.248 175.257 175.510 -0.008 0.000 1.274 136 N CA -0.165 52.884 53.050 -0.003 0.000 0.941 136 N CB 0.274 38.763 38.487 0.002 0.000 1.200 136 N HN -0.082 nan 8.380 nan 0.000 0.514 137 D N -0.183 120.210 120.400 -0.012 0.000 2.688 137 D HA -0.013 4.632 4.640 0.009 0.000 0.228 137 D C -0.113 176.180 176.300 -0.011 0.000 1.116 137 D CA 0.233 54.224 54.000 -0.014 0.000 1.023 137 D CB -0.593 40.195 40.800 -0.020 0.000 1.100 137 D HN 0.176 nan 8.370 nan 0.000 0.487 138 S N 0.782 116.477 115.700 -0.007 0.000 2.531 138 S HA 0.104 4.580 4.470 0.009 0.000 0.279 138 S C 1.066 175.663 174.600 -0.006 0.000 1.305 138 S CA 0.032 58.229 58.200 -0.005 0.000 1.058 138 S CB 0.659 63.858 63.200 -0.002 0.000 0.899 138 S HN 0.253 nan 8.310 nan 0.000 0.493 139 K N 1.816 122.213 120.400 -0.005 0.000 2.567 139 K HA 0.087 4.413 4.320 0.009 0.000 0.218 139 K C 0.692 177.291 176.600 -0.002 0.000 1.440 139 K CA 0.358 56.642 56.287 -0.005 0.000 0.995 139 K CB 0.723 33.219 32.500 -0.007 0.000 1.186 139 K HN 0.707 nan 8.250 nan 0.000 0.593 140 T N -1.183 113.371 114.554 -0.001 0.000 3.288 140 T HA 0.255 4.610 4.350 0.009 0.000 0.293 140 T C 0.084 174.786 174.700 0.005 0.000 1.008 140 T CA -0.533 61.568 62.100 0.002 0.000 0.929 140 T CB 0.191 69.060 68.868 0.002 0.000 1.152 140 T HN -0.064 nan 8.240 nan 0.000 0.517 141 R N 1.445 121.947 120.500 0.004 0.000 2.490 141 R HA 0.404 4.749 4.340 0.009 0.000 0.280 141 R C 1.034 177.339 176.300 0.008 0.000 1.077 141 R CA -0.157 55.947 56.100 0.006 0.000 1.065 141 R CB 0.693 30.995 30.300 0.004 0.000 1.003 141 R HN 0.305 nan 8.270 nan 0.000 0.470 142 K N 1.261 121.669 120.400 0.013 0.000 2.412 142 K HA 0.133 4.459 4.320 0.009 0.000 0.201 142 K C -0.445 176.168 176.600 0.021 0.000 1.275 142 K CA 0.232 56.530 56.287 0.017 0.000 0.910 142 K CB 0.842 33.355 32.500 0.022 0.000 1.346 142 K HN 0.540 nan 8.250 nan 0.000 0.490 143 T N 2.083 116.654 114.554 0.028 0.000 2.749 143 T HA 0.239 4.595 4.350 0.009 0.000 0.287 143 T C -0.240 174.464 174.700 0.006 0.000 0.970 143 T CA -0.518 61.604 62.100 0.038 0.000 0.980 143 T CB 1.471 70.388 68.868 0.082 0.000 0.924 143 T HN 0.425 nan 8.240 nan 0.000 0.456 144 T N -1.030 113.515 114.554 -0.016 0.000 2.883 144 T HA 0.446 4.801 4.350 0.009 0.000 0.284 144 T C 1.812 176.459 174.700 -0.088 0.000 1.041 144 T CA -0.169 61.904 62.100 -0.045 0.000 1.007 144 T CB 1.173 70.022 68.868 -0.033 0.000 1.220 144 T HN 0.360 nan 8.240 nan 0.000 0.552 145 S N 0.120 115.753 115.700 -0.112 0.000 2.392 145 S HA -0.194 4.281 4.470 0.009 0.000 0.232 145 S C 1.546 176.072 174.600 -0.123 0.000 1.041 145 S CA 1.323 59.431 58.200 -0.154 0.000 1.026 145 S CB -0.808 62.299 63.200 -0.155 0.000 0.845 145 S HN 0.717 nan 8.310 nan 0.000 0.465 146 E N 1.055 121.207 120.200 -0.079 0.000 2.152 146 E HA -0.029 4.326 4.350 0.009 0.000 0.192 146 E C 2.235 178.809 176.600 -0.043 0.000 0.983 146 E CA 1.293 57.660 56.400 -0.056 0.000 0.818 146 E CB -0.830 28.849 29.700 -0.035 0.000 0.758 146 E HN 0.684 nan 8.360 nan 0.000 0.467 147 T N 1.209 115.740 114.554 -0.038 0.000 2.720 147 T HA -0.114 4.241 4.350 0.009 0.000 0.268 147 T C 2.136 176.816 174.700 -0.032 0.000 1.037 147 T CA 1.255 63.352 62.100 -0.004 0.000 1.144 147 T CB -0.262 68.622 68.868 0.027 0.000 0.864 147 T HN -0.009 nan 8.240 nan 0.000 0.444 148 V N 1.550 121.366 119.914 -0.164 0.000 2.469 148 V HA -0.128 3.998 4.120 0.009 0.000 0.251 148 V C 1.604 177.634 176.094 -0.106 0.000 1.064 148 V CA 1.248 63.373 62.300 -0.292 0.000 1.066 148 V CB -0.769 30.835 31.823 -0.365 0.000 0.667 148 V HN 0.442 nan 8.190 nan 0.000 0.461 149 R N 0.739 121.195 120.500 -0.073 0.000 4.828 149 R HA 0.144 4.489 4.340 0.009 0.000 0.167 149 R C 0.971 177.274 176.300 0.006 0.000 2.071 149 R CA 0.518 56.597 56.100 -0.034 0.000 1.630 149 R CB -0.492 29.785 30.300 -0.038 0.000 1.359 149 R HN 0.489 nan 8.270 nan 0.000 0.834 150 A N 0.277 123.123 122.820 0.043 0.000 2.431 150 A HA 0.078 4.404 4.320 0.009 0.000 0.239 150 A C 1.526 179.156 177.584 0.078 0.000 1.230 150 A CA -0.273 51.807 52.037 0.073 0.000 0.928 150 A CB 0.611 19.682 19.000 0.119 0.000 1.006 150 A HN 0.295 nan 8.150 nan 0.000 0.520 151 V N 0.245 120.192 119.914 0.056 0.000 3.330 151 V HA -0.051 4.074 4.120 0.009 0.000 0.273 151 V C 0.130 176.229 176.094 0.010 0.000 1.179 151 V CA 1.053 63.369 62.300 0.027 0.000 1.174 151 V CB -0.868 30.926 31.823 -0.048 0.000 0.794 151 V HN 0.417 nan 8.190 nan 0.000 0.527 152 L N 0.650 121.881 121.223 0.014 0.000 2.282 152 L HA 0.606 4.951 4.340 0.009 0.000 0.288 152 L C -0.279 176.601 176.870 0.017 0.000 1.033 152 L CA 0.289 55.134 54.840 0.008 0.000 0.807 152 L CB 1.345 43.404 42.059 0.000 0.000 1.209 152 L HN 0.088 nan 8.230 nan 0.000 0.423 153 D N 0.000 120.409 120.400 0.015 0.000 6.856 153 D HA 0.000 4.646 4.640 0.009 0.000 0.175 153 D CA 0.000 54.011 54.000 0.018 0.000 0.868 153 D CB 0.000 40.815 40.800 0.026 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683