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 2zm6_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 R N 1.057 121.553 120.500 -0.006 0.000 2.102 3 R HA 0.150 4.490 4.340 0.000 0.000 0.208 3 R C 1.970 178.268 176.300 -0.005 0.000 1.131 3 R CA 0.804 56.901 56.100 -0.006 0.000 1.054 3 R CB 0.030 30.327 30.300 -0.006 0.000 0.954 3 R HN 0.789 nan 8.270 nan 0.000 0.465 4 R N -0.034 120.463 120.500 -0.004 0.000 2.073 4 R HA -0.005 4.335 4.340 0.000 0.000 0.234 4 R C 0.805 177.103 176.300 -0.003 0.000 1.134 4 R CA 1.204 57.302 56.100 -0.004 0.000 0.952 4 R CB 0.016 30.314 30.300 -0.004 0.000 0.850 4 R HN 0.057 nan 8.270 nan 0.000 0.433 5 R N -0.943 119.555 120.500 -0.004 0.000 2.869 5 R HA 0.345 4.686 4.340 0.000 0.000 0.263 5 R C 0.629 176.926 176.300 -0.004 0.000 1.066 5 R CA -0.856 55.242 56.100 -0.003 0.000 0.960 5 R CB 1.197 31.495 30.300 -0.003 0.000 1.221 5 R HN -0.077 nan 8.270 nan 0.000 0.474 6 R N 0.621 121.119 120.500 -0.004 0.000 2.235 6 R HA 0.076 4.416 4.340 0.000 0.000 0.213 6 R C -0.080 176.217 176.300 -0.005 0.000 1.059 6 R CA 0.948 57.045 56.100 -0.004 0.000 0.997 6 R CB -0.055 30.243 30.300 -0.003 0.000 0.884 6 R HN 0.737 nan 8.270 nan 0.000 0.462 7 A N 1.850 124.667 122.820 -0.005 0.000 2.423 7 A HA -0.164 4.157 4.320 0.000 0.000 0.682 7 A C -0.282 177.299 177.584 -0.005 0.000 0.145 7 A CA 0.126 52.159 52.037 -0.005 0.000 0.058 7 A CB -0.257 18.739 19.000 -0.007 0.000 3.950 7 A HN 0.262 nan 8.150 nan 0.000 0.545 8 E N 0.411 120.608 120.200 -0.004 0.000 2.404 8 E HA 0.330 4.680 4.350 0.000 0.000 0.261 8 E C 0.288 176.885 176.600 -0.005 0.000 1.074 8 E CA -0.153 56.245 56.400 -0.004 0.000 0.917 8 E CB 0.815 30.514 29.700 -0.003 0.000 0.965 8 E HN 0.721 nan 8.360 nan 0.000 0.433 9 V N 3.707 123.618 119.914 -0.004 0.000 2.383 9 V HA 0.159 4.279 4.120 0.000 0.000 0.275 9 V C 0.840 176.932 176.094 -0.004 0.000 1.036 9 V CA -0.430 61.867 62.300 -0.005 0.000 0.889 9 V CB 0.759 32.579 31.823 -0.006 0.000 0.985 9 V HN 0.487 nan 8.190 nan 0.000 0.459 10 R N 3.801 124.298 120.500 -0.005 0.000 2.523 10 R HA 0.032 4.372 4.340 0.000 0.000 0.281 10 R C -0.026 176.273 176.300 -0.001 0.000 0.969 10 R CA 0.368 56.466 56.100 -0.003 0.000 1.093 10 R CB 0.229 30.526 30.300 -0.006 0.000 0.917 10 R HN 0.682 nan 8.270 nan 0.000 0.408 11 Q N 2.975 122.777 119.800 0.002 0.000 2.271 11 Q HA 0.273 4.613 4.340 0.000 0.000 0.258 11 Q C -0.806 175.198 176.000 0.008 0.000 0.936 11 Q CA -0.750 55.056 55.803 0.006 0.000 0.909 11 Q CB 1.423 30.165 28.738 0.007 0.000 1.253 11 Q HN 0.256 nan 8.270 nan 0.000 0.440 12 L N 1.018 122.248 121.223 0.011 0.000 2.365 12 L HA 0.355 4.696 4.340 0.000 0.000 0.267 12 L C -0.025 176.858 176.870 0.020 0.000 1.033 12 L CA -0.918 53.930 54.840 0.014 0.000 0.802 12 L CB 0.420 42.488 42.059 0.014 0.000 1.267 12 L HN 0.358 nan 8.230 nan 0.000 0.457 13 Q N 2.405 122.218 119.800 0.022 0.000 2.296 13 Q HA 0.380 4.720 4.340 0.000 0.000 0.257 13 Q C -2.224 173.801 176.000 0.041 0.000 0.942 13 Q CA -2.056 53.764 55.803 0.029 0.000 0.939 13 Q CB 1.051 29.804 28.738 0.026 0.000 1.198 13 Q HN 0.363 nan 8.270 nan 0.000 0.429 14 P HA -0.127 nan 4.420 nan 0.000 0.271 14 P C -0.206 177.146 177.300 0.088 0.000 1.233 14 P CA -0.165 62.977 63.100 0.070 0.000 0.795 14 P CB 0.745 32.486 31.700 0.068 0.000 0.936 15 D N -0.147 120.329 120.400 0.127 0.000 2.382 15 D HA 0.006 4.646 4.640 0.000 0.000 0.245 15 D C 1.300 177.674 176.300 0.123 0.000 1.120 15 D CA -0.271 53.828 54.000 0.166 0.000 0.890 15 D CB 0.356 41.327 40.800 0.284 0.000 1.201 15 D HN 0.018 nan 8.370 nan 0.000 0.433 16 L N 3.392 124.675 121.223 0.100 0.000 2.201 16 L HA -0.052 4.288 4.340 0.000 0.000 0.212 16 L C 1.861 178.717 176.870 -0.023 0.000 1.105 16 L CA 0.619 55.480 54.840 0.035 0.000 0.775 16 L CB -1.265 40.811 42.059 0.027 0.000 0.913 16 L HN 0.376 nan 8.230 nan 0.000 0.440 17 V N -1.111 118.775 119.914 -0.046 0.000 2.355 17 V HA -0.195 3.925 4.120 0.000 0.000 0.224 17 V C 2.265 178.245 176.094 -0.190 0.000 1.073 17 V CA 1.083 63.240 62.300 -0.238 0.000 1.059 17 V CB -0.778 30.766 31.823 -0.465 0.000 0.678 17 V HN 0.126 nan 8.190 nan 0.000 0.479 18 Y N 1.024 121.359 120.300 0.058 0.000 2.184 18 Y HA 0.255 4.805 4.550 0.000 0.000 0.290 18 Y C 2.076 178.019 175.900 0.072 0.000 1.129 18 Y CA 1.285 59.430 58.100 0.076 0.000 1.144 18 Y CB -0.494 38.045 38.460 0.133 0.000 0.995 18 Y HN 0.505 nan 8.280 nan 0.000 0.513 19 G N -0.429 108.520 108.800 0.249 0.000 2.163 19 G HA2 -0.248 3.712 3.960 0.000 0.000 0.213 19 G HA3 -0.248 3.712 3.960 0.000 0.000 0.213 19 G C -0.550 174.439 174.900 0.148 0.000 0.991 19 G CA 0.001 45.194 45.100 0.156 0.000 0.653 19 G HN 0.345 nan 8.290 nan 0.000 0.518 20 D N 0.318 120.829 120.400 0.184 0.000 2.225 20 D HA 0.512 5.152 4.640 0.000 0.000 0.248 20 D C 1.925 178.302 176.300 0.127 0.000 1.096 20 D CA 0.264 54.350 54.000 0.144 0.000 0.863 20 D CB 1.678 42.573 40.800 0.157 0.000 1.156 20 D HN 0.546 nan 8.370 nan 0.000 0.450 21 V N 2.787 122.757 119.914 0.094 0.000 2.594 21 V HA -0.142 3.978 4.120 0.000 0.000 0.253 21 V C 2.139 178.284 176.094 0.085 0.000 1.069 21 V CA 0.940 63.285 62.300 0.074 0.000 1.082 21 V CB -0.890 30.964 31.823 0.052 0.000 0.680 21 V HN 0.551 nan 8.190 nan 0.000 0.469 22 L N 0.575 121.864 121.223 0.110 0.000 2.043 22 L HA -0.118 4.223 4.340 0.000 0.000 0.212 22 L C 2.438 179.452 176.870 0.239 0.000 1.075 22 L CA 2.226 57.157 54.840 0.152 0.000 0.752 22 L CB -0.718 41.430 42.059 0.149 0.000 0.891 22 L HN 0.204 nan 8.230 nan 0.000 0.432 23 V N -0.614 119.409 119.914 0.182 0.000 2.220 23 V HA -0.354 3.766 4.120 0.000 0.000 0.246 23 V C 2.467 178.486 176.094 -0.126 0.000 1.049 23 V CA 2.444 64.709 62.300 -0.058 0.000 1.003 23 V CB -1.326 30.504 31.823 0.012 0.000 0.634 23 V HN 0.570 nan 8.190 nan 0.000 0.444 24 T N 0.492 115.032 114.554 -0.023 0.000 2.721 24 T HA -0.263 4.087 4.350 0.000 0.000 0.268 24 T C 1.984 176.661 174.700 -0.038 0.000 1.038 24 T CA 1.791 63.872 62.100 -0.031 0.000 1.145 24 T CB -0.533 68.345 68.868 0.017 0.000 0.858 24 T HN 0.598 nan 8.240 nan 0.000 0.459 25 A N 1.128 123.960 122.820 0.020 0.000 1.858 25 A HA -0.009 4.311 4.320 0.000 0.000 0.216 25 A C 2.003 179.621 177.584 0.057 0.000 1.190 25 A CA 1.341 53.401 52.037 0.038 0.000 0.617 25 A CB -0.992 18.050 19.000 0.071 0.000 0.827 25 A HN 0.424 nan 8.150 nan 0.000 0.443 26 F N 1.185 121.099 119.950 -0.060 0.000 2.046 26 F HA -0.205 4.322 4.527 0.000 0.000 0.297 26 F C 2.087 177.781 175.800 -0.175 0.000 1.123 26 F CA 1.626 59.586 58.000 -0.067 0.000 1.199 26 F CB -0.538 38.462 39.000 0.000 0.000 0.972 26 F HN 0.215 nan 8.300 nan 0.000 0.474 27 I N 0.262 120.585 120.570 -0.412 0.000 2.113 27 I HA -0.433 3.737 4.170 0.000 0.000 0.242 27 I C 2.172 178.100 176.117 -0.314 0.000 1.064 27 I CA 1.708 62.740 61.300 -0.448 0.000 1.320 27 I CB -1.012 36.785 38.000 -0.339 0.000 1.028 27 I HN 0.190 nan 8.210 nan 0.000 0.406 28 N N 1.257 119.837 118.700 -0.200 0.000 2.069 28 N HA -0.202 4.538 4.740 0.000 0.000 0.196 28 N C 1.739 177.150 175.510 -0.165 0.000 1.024 28 N CA 1.362 54.328 53.050 -0.139 0.000 0.869 28 N CB -0.328 38.108 38.487 -0.084 0.000 1.035 28 N HN 0.311 nan 8.380 nan 0.000 0.434 29 K N 0.305 120.578 120.400 -0.211 0.000 2.147 29 K HA -0.028 4.292 4.320 0.000 0.000 0.205 29 K C 2.000 178.447 176.600 -0.255 0.000 1.049 29 K CA 0.599 56.762 56.287 -0.207 0.000 0.936 29 K CB -0.295 32.104 32.500 -0.168 0.000 0.722 29 K HN 0.243 nan 8.250 nan 0.000 0.446 30 I N 0.986 121.332 120.570 -0.374 0.000 2.277 30 I HA -0.096 4.074 4.170 0.000 0.000 0.243 30 I C 1.590 177.606 176.117 -0.167 0.000 1.094 30 I CA 0.290 61.421 61.300 -0.281 0.000 1.393 30 I CB -0.343 37.466 38.000 -0.318 0.000 1.078 30 I HN 0.150 nan 8.210 nan 0.000 0.417 31 M N 3.654 123.157 119.600 -0.162 0.000 2.274 31 M HA -0.072 4.408 4.480 0.000 0.000 0.377 31 M C 0.142 176.396 176.300 -0.078 0.000 1.428 31 M CA 0.955 56.191 55.300 -0.105 0.000 0.907 31 M CB 0.041 32.584 32.600 -0.096 0.000 1.974 31 M HN 0.229 nan 8.290 nan 0.000 0.479 32 R N 3.264 123.729 120.500 -0.058 0.000 2.832 32 R HA 0.466 4.806 4.340 0.000 0.000 0.271 32 R C -0.480 175.800 176.300 -0.034 0.000 0.996 32 R CA -0.815 55.260 56.100 -0.043 0.000 0.977 32 R CB 0.698 30.978 30.300 -0.035 0.000 1.168 32 R HN 0.746 nan 8.270 nan 0.000 0.482 33 D N 0.332 120.715 120.400 -0.027 0.000 2.782 33 D HA -0.218 4.422 4.640 0.000 0.000 0.231 33 D C 0.904 177.191 176.300 -0.022 0.000 1.163 33 D CA 1.856 55.843 54.000 -0.021 0.000 0.680 33 D CB -1.264 39.526 40.800 -0.017 0.000 1.062 33 D HN 1.097 nan 8.370 nan 0.000 0.425 34 G N -0.069 108.714 108.800 -0.027 0.000 2.212 34 G HA2 -0.411 3.549 3.960 0.000 0.000 0.267 34 G HA3 -0.411 3.549 3.960 0.000 0.000 0.267 34 G C 0.366 175.253 174.900 -0.023 0.000 1.002 34 G CA 0.799 45.884 45.100 -0.026 0.000 0.729 34 G HN 0.516 nan 8.290 nan 0.000 0.517 35 K N 0.246 120.631 120.400 -0.025 0.000 2.480 35 K HA 0.220 4.540 4.320 0.000 0.000 0.241 35 K C 1.470 178.054 176.600 -0.027 0.000 1.261 35 K CA 0.060 56.336 56.287 -0.020 0.000 1.193 35 K CB 0.458 32.947 32.500 -0.018 0.000 1.598 35 K HN 0.352 nan 8.250 nan 0.000 0.278 36 K N 1.398 121.782 120.400 -0.026 0.000 2.288 36 K HA -0.127 4.193 4.320 0.000 0.000 0.201 36 K C 1.600 178.190 176.600 -0.018 0.000 1.048 36 K CA 0.843 57.110 56.287 -0.033 0.000 0.956 36 K CB 0.134 32.618 32.500 -0.026 0.000 0.746 36 K HN 0.336 nan 8.250 nan 0.000 0.461 37 N N 0.675 119.374 118.700 -0.002 0.000 2.270 37 N HA -0.141 4.599 4.740 0.000 0.000 0.181 37 N C 1.805 177.323 175.510 0.013 0.000 1.016 37 N CA 0.587 53.647 53.050 0.017 0.000 0.870 37 N CB 0.121 38.620 38.487 0.020 0.000 0.979 37 N HN 0.177 nan 8.380 nan 0.000 0.431 38 L N 1.477 122.697 121.223 -0.004 0.000 2.023 38 L HA 0.120 4.460 4.340 0.000 0.000 0.205 38 L C 2.363 179.216 176.870 -0.028 0.000 1.073 38 L CA 1.727 56.562 54.840 -0.008 0.000 0.745 38 L CB -0.955 41.097 42.059 -0.012 0.000 0.900 38 L HN 0.100 nan 8.230 nan 0.000 0.435 39 A N -0.396 122.391 122.820 -0.055 0.000 2.076 39 A HA -0.083 4.237 4.320 0.000 0.000 0.220 39 A C 2.394 179.896 177.584 -0.136 0.000 1.160 39 A CA 1.625 53.604 52.037 -0.097 0.000 0.653 39 A CB -1.069 17.855 19.000 -0.126 0.000 0.801 39 A HN 0.611 nan 8.150 nan 0.000 0.455 40 A N 0.049 122.801 122.820 -0.113 0.000 1.858 40 A HA -0.167 4.153 4.320 0.000 0.000 0.216 40 A C 2.247 179.645 177.584 -0.310 0.000 1.190 40 A CA 1.500 53.420 52.037 -0.193 0.000 0.617 40 A CB -0.519 18.496 19.000 0.025 0.000 0.827 40 A HN 0.535 nan 8.150 nan 0.000 0.443 41 R N -0.436 120.041 120.500 -0.037 0.000 2.094 41 R HA -0.161 4.179 4.340 0.000 0.000 0.239 41 R C 2.084 178.382 176.300 -0.005 0.000 1.137 41 R CA 1.820 57.955 56.100 0.058 0.000 0.943 41 R CB -0.779 29.562 30.300 0.069 0.000 0.850 41 R HN 0.621 nan 8.270 nan 0.000 0.433 42 I N 0.146 120.702 120.570 -0.023 0.000 2.103 42 I HA -0.391 3.779 4.170 0.000 0.000 0.241 42 I C 2.371 178.501 176.117 0.023 0.000 1.036 42 I CA 1.770 63.072 61.300 0.004 0.000 1.300 42 I CB -0.569 37.427 38.000 -0.008 0.000 1.010 42 I HN 0.123 nan 8.210 nan 0.000 0.406 43 F N 1.149 120.963 119.950 -0.226 0.000 2.095 43 F HA -0.276 4.251 4.527 0.000 0.000 0.298 43 F C 2.465 178.203 175.800 -0.103 0.000 1.104 43 F CA 1.539 59.405 58.000 -0.224 0.000 1.232 43 F CB -0.787 37.964 39.000 -0.414 0.000 0.987 43 F HN 0.022 nan 8.300 nan 0.000 0.475 44 Y N 0.002 120.304 120.300 0.003 0.000 2.163 44 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 44 Y C 2.474 178.317 175.900 -0.095 0.000 1.136 44 Y CA 0.731 58.777 58.100 -0.090 0.000 1.147 44 Y CB -0.538 37.937 38.460 0.024 0.000 0.987 44 Y HN 0.001 nan 8.280 nan 0.000 0.509 45 D N 0.084 120.550 120.400 0.111 0.000 2.219 45 D HA -0.107 4.533 4.640 0.000 0.000 0.205 45 D C 2.089 178.399 176.300 0.016 0.000 0.970 45 D CA 1.085 55.120 54.000 0.058 0.000 0.851 45 D CB -0.183 40.653 40.800 0.061 0.000 0.943 45 D HN 0.371 nan 8.370 nan 0.000 0.488 46 A N 0.177 122.988 122.820 -0.015 0.000 2.014 46 A HA -0.105 4.215 4.320 0.000 0.000 0.218 46 A C 2.457 179.985 177.584 -0.093 0.000 1.163 46 A CA 0.616 52.641 52.037 -0.021 0.000 0.652 46 A CB -0.576 18.438 19.000 0.023 0.000 0.808 46 A HN 0.285 nan 8.150 nan 0.000 0.449 47 C N -0.291 118.901 119.300 -0.180 0.000 2.489 47 C HA -0.022 4.438 4.460 0.000 0.000 0.279 47 C C 2.603 177.553 174.990 -0.066 0.000 1.266 47 C CA 0.980 59.886 59.018 -0.186 0.000 1.707 47 C CB -0.627 26.992 27.740 -0.201 0.000 2.059 47 C HN 0.505 nan 8.230 nan 0.000 0.481 48 K N 1.046 121.430 120.400 -0.027 0.000 2.218 48 K HA -0.079 4.241 4.320 0.000 0.000 0.205 48 K C 1.569 178.163 176.600 -0.011 0.000 1.046 48 K CA 1.303 57.586 56.287 -0.007 0.000 0.933 48 K CB -0.561 31.943 32.500 0.007 0.000 0.728 48 K HN 0.594 nan 8.250 nan 0.000 0.454 49 I N 0.382 120.943 120.570 -0.016 0.000 2.439 49 I HA -0.197 3.973 4.170 0.000 0.000 0.251 49 I C 2.120 178.211 176.117 -0.043 0.000 1.139 49 I CA 0.788 62.078 61.300 -0.015 0.000 1.438 49 I CB -0.194 37.806 38.000 0.001 0.000 1.085 49 I HN 0.014 nan 8.210 nan 0.000 0.427 50 I N 0.080 120.619 120.570 -0.053 0.000 2.353 50 I HA -0.224 3.946 4.170 0.000 0.000 0.248 50 I C 2.623 178.719 176.117 -0.036 0.000 1.119 50 I CA 0.882 62.148 61.300 -0.058 0.000 1.417 50 I CB -0.308 37.657 38.000 -0.059 0.000 1.078 50 I HN 0.252 nan 8.210 nan 0.000 0.421 51 Q N 0.777 120.563 119.800 -0.023 0.000 2.020 51 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 51 Q C 2.106 178.099 176.000 -0.011 0.000 0.982 51 Q CA 1.656 57.453 55.803 -0.011 0.000 0.838 51 Q CB -0.309 28.427 28.738 -0.003 0.000 0.899 51 Q HN 0.571 nan 8.270 nan 0.000 0.423 52 E N 0.484 120.678 120.200 -0.011 0.000 2.110 52 E HA -0.128 4.222 4.350 0.000 0.000 0.193 52 E C 1.726 178.319 176.600 -0.011 0.000 0.988 52 E CA 0.777 57.173 56.400 -0.007 0.000 0.804 52 E CB 0.092 29.792 29.700 -0.001 0.000 0.745 52 E HN 0.214 nan 8.360 nan 0.000 0.458 53 K N -0.198 120.188 120.400 -0.024 0.000 2.393 53 K HA 0.088 4.408 4.320 0.000 0.000 0.193 53 K C -0.021 176.558 176.600 -0.034 0.000 1.026 53 K CA 0.421 56.689 56.287 -0.032 0.000 1.064 53 K CB 0.890 33.354 32.500 -0.061 0.000 0.833 53 K HN -0.088 nan 8.250 nan 0.000 0.521 54 T N -0.712 113.824 114.554 -0.029 0.000 2.993 54 T HA 0.206 4.556 4.350 0.000 0.000 0.312 54 T C -0.298 174.393 174.700 -0.014 0.000 1.115 54 T CA -0.763 61.323 62.100 -0.023 0.000 1.027 54 T CB 1.865 70.715 68.868 -0.030 0.000 1.116 54 T HN 0.131 nan 8.240 nan 0.000 0.464 55 G N 2.572 111.366 108.800 -0.009 0.000 3.316 55 G HA2 0.431 4.391 3.960 0.000 0.000 0.255 55 G HA3 0.431 4.391 3.960 0.000 0.000 0.255 55 G C -0.160 174.739 174.900 -0.002 0.000 0.880 55 G CA 0.071 45.169 45.100 -0.004 0.000 1.956 55 G HN 0.514 nan 8.290 nan 0.000 0.634 56 Q N -0.062 119.737 119.800 -0.001 0.000 2.435 56 Q HA 0.132 4.472 4.340 0.000 0.000 0.282 56 Q C -0.972 175.034 176.000 0.009 0.000 1.020 56 Q CA -0.761 55.044 55.803 0.003 0.000 0.820 56 Q CB 2.386 31.124 28.738 -0.000 0.000 1.436 56 Q HN 0.467 nan 8.270 nan 0.000 0.395 57 E N 3.394 123.605 120.200 0.019 0.000 2.299 57 E HA 0.016 4.366 4.350 0.000 0.000 0.272 57 E C -1.505 175.107 176.600 0.019 0.000 1.043 57 E CA -1.375 55.046 56.400 0.035 0.000 0.895 57 E CB 0.697 30.429 29.700 0.052 0.000 1.011 57 E HN 0.280 nan 8.360 nan 0.000 0.432 58 P HA -0.228 nan 4.420 nan 0.000 0.217 58 P C 1.452 178.704 177.300 -0.079 0.000 1.148 58 P CA 0.852 63.925 63.100 -0.045 0.000 0.828 58 P CB 0.236 31.889 31.700 -0.078 0.000 0.783 59 L N 0.624 121.768 121.223 -0.132 0.000 2.013 59 L HA -0.160 4.180 4.340 0.000 0.000 0.212 59 L C 2.600 179.477 176.870 0.011 0.000 1.073 59 L CA 2.136 56.869 54.840 -0.178 0.000 0.753 59 L CB -1.394 40.602 42.059 -0.106 0.000 0.890 59 L HN -0.164 nan 8.230 nan 0.000 0.432 60 K N -0.937 119.475 120.400 0.019 0.000 2.002 60 K HA -0.135 4.185 4.320 0.000 0.000 0.209 60 K C 1.922 178.536 176.600 0.023 0.000 1.048 60 K CA 1.976 58.277 56.287 0.023 0.000 0.930 60 K CB -0.228 32.283 32.500 0.017 0.000 0.714 60 K HN 0.298 nan 8.250 nan 0.000 0.438 61 V N 1.533 121.463 119.914 0.027 0.000 2.317 61 V HA -0.288 3.832 4.120 0.000 0.000 0.251 61 V C 2.184 178.311 176.094 0.055 0.000 1.065 61 V CA 2.121 64.436 62.300 0.026 0.000 1.049 61 V CB -0.751 31.084 31.823 0.021 0.000 0.651 61 V HN 0.342 nan 8.190 nan 0.000 0.450 62 F N 1.229 121.129 119.950 -0.083 0.000 2.046 62 F HA -0.177 4.350 4.527 0.000 0.000 0.297 62 F C 2.398 178.139 175.800 -0.098 0.000 1.123 62 F CA 1.946 59.890 58.000 -0.094 0.000 1.199 62 F CB -0.546 38.419 39.000 -0.058 0.000 0.972 62 F HN 0.041 nan 8.300 nan 0.000 0.474 63 K N -0.440 119.843 120.400 -0.196 0.000 2.009 63 K HA -0.274 4.046 4.320 0.000 0.000 0.210 63 K C 2.114 178.583 176.600 -0.218 0.000 1.049 63 K CA 1.863 57.985 56.287 -0.276 0.000 0.929 63 K CB -0.495 31.941 32.500 -0.106 0.000 0.714 63 K HN 0.221 nan 8.250 nan 0.000 0.440 64 Q N 0.562 120.289 119.800 -0.122 0.000 2.170 64 Q HA -0.098 4.243 4.340 0.000 0.000 0.203 64 Q C 1.801 177.738 176.000 -0.105 0.000 0.976 64 Q CA 1.695 57.444 55.803 -0.090 0.000 0.858 64 Q CB -0.190 28.518 28.738 -0.050 0.000 0.907 64 Q HN 0.368 nan 8.270 nan 0.000 0.433 65 A N -1.022 121.719 122.820 -0.132 0.000 1.873 65 A HA -0.102 4.218 4.320 0.000 0.000 0.215 65 A C 2.203 179.689 177.584 -0.164 0.000 1.186 65 A CA 1.461 53.425 52.037 -0.121 0.000 0.616 65 A CB -0.747 18.192 19.000 -0.101 0.000 0.823 65 A HN 0.239 nan 8.150 nan 0.000 0.442 66 V N -0.014 119.724 119.914 -0.293 0.000 2.237 66 V HA -0.255 3.865 4.120 0.000 0.000 0.245 66 V C 2.529 178.531 176.094 -0.152 0.000 1.046 66 V CA 2.366 64.498 62.300 -0.280 0.000 1.007 66 V CB -0.908 30.648 31.823 -0.446 0.000 0.638 66 V HN 0.582 nan 8.190 nan 0.000 0.445 67 E N 0.673 120.784 120.200 -0.149 0.000 2.197 67 E HA -0.250 4.100 4.350 0.000 0.000 0.205 67 E C 1.968 178.536 176.600 -0.053 0.000 1.029 67 E CA 1.648 57.995 56.400 -0.088 0.000 0.828 67 E CB -0.428 29.223 29.700 -0.081 0.000 0.737 67 E HN 0.557 nan 8.360 nan 0.000 0.464 68 N N -1.034 117.634 118.700 -0.053 0.000 2.446 68 N HA -0.037 4.703 4.740 0.000 0.000 0.179 68 N C 1.080 176.584 175.510 -0.009 0.000 1.054 68 N CA 0.698 53.730 53.050 -0.029 0.000 0.905 68 N CB 0.529 38.997 38.487 -0.032 0.000 0.973 68 N HN 0.077 nan 8.380 nan 0.000 0.448 69 V N 0.851 120.768 119.914 0.003 0.000 3.650 69 V HA 0.069 4.189 4.120 0.000 0.000 0.271 69 V C 0.533 176.691 176.094 0.107 0.000 1.281 69 V CA 0.187 62.518 62.300 0.053 0.000 1.120 69 V CB -0.052 31.822 31.823 0.086 0.000 0.856 69 V HN 0.068 nan 8.190 nan 0.000 0.443 70 K N 3.662 124.101 120.400 0.065 0.000 2.319 70 K HA 0.099 4.419 4.320 0.000 0.000 0.277 70 K C -2.294 174.360 176.600 0.091 0.000 1.111 70 K CA -0.791 55.541 56.287 0.076 0.000 1.093 70 K CB 0.039 32.552 32.500 0.022 0.000 0.910 70 K HN 0.299 nan 8.250 nan 0.000 0.452 71 P HA 0.014 nan 4.420 nan 0.000 0.276 71 P C -0.351 177.000 177.300 0.085 0.000 1.230 71 P CA -0.204 62.972 63.100 0.127 0.000 0.776 71 P CB 0.817 32.645 31.700 0.215 0.000 0.888 72 R N 1.808 122.341 120.500 0.055 0.000 2.334 72 R HA 0.322 4.662 4.340 0.000 0.000 0.216 72 R C 0.337 176.661 176.300 0.040 0.000 0.905 72 R CA -0.023 56.100 56.100 0.039 0.000 1.064 72 R CB 0.165 30.479 30.300 0.024 0.000 1.046 72 R HN 0.332 nan 8.270 nan 0.000 0.508 73 M N 1.675 121.305 119.600 0.050 0.000 2.446 73 M HA 0.328 4.808 4.480 0.000 0.000 0.294 73 M C -1.144 175.196 176.300 0.067 0.000 1.158 73 M CA -0.680 54.648 55.300 0.048 0.000 0.899 73 M CB 2.567 35.187 32.600 0.034 0.000 1.687 73 M HN 0.229 nan 8.290 nan 0.000 0.455 74 E N 1.079 121.318 120.200 0.066 0.000 2.437 74 E HA 0.756 5.106 4.350 0.000 0.000 0.280 74 E C -1.732 174.913 176.600 0.074 0.000 1.044 74 E CA -0.993 55.457 56.400 0.082 0.000 0.826 74 E CB 1.667 31.425 29.700 0.097 0.000 1.358 74 E HN 0.317 nan 8.360 nan 0.000 0.459 75 V N 0.384 120.347 119.914 0.083 0.000 2.713 75 V HA 0.672 4.792 4.120 0.000 0.000 0.307 75 V C -0.026 176.113 176.094 0.076 0.000 1.052 75 V CA -0.868 61.481 62.300 0.082 0.000 0.967 75 V CB 1.215 33.089 31.823 0.085 0.000 1.019 75 V HN 0.659 nan 8.190 nan 0.000 0.459 76 R N 1.283 121.828 120.500 0.074 0.000 2.912 76 R HA 0.284 4.624 4.340 0.000 0.000 0.278 76 R C -0.526 175.808 176.300 0.057 0.000 1.533 76 R CA -0.193 55.941 56.100 0.057 0.000 1.061 76 R CB 1.747 32.074 30.300 0.046 0.000 1.313 76 R HN 0.845 nan 8.270 nan 0.000 0.443 77 S N 1.720 117.451 115.700 0.052 0.000 2.542 77 S HA -0.001 4.469 4.470 0.000 0.000 0.287 77 S C 0.014 174.620 174.600 0.010 0.000 1.315 77 S CA 0.649 58.875 58.200 0.043 0.000 1.037 77 S CB 0.412 63.630 63.200 0.029 0.000 0.822 77 S HN 0.558 nan 8.310 nan 0.000 0.513 78 R N 2.465 122.955 120.500 -0.016 0.000 2.522 78 R HA 0.205 4.545 4.340 0.000 0.000 0.273 78 R C -1.237 174.965 176.300 -0.163 0.000 1.133 78 R CA -0.700 55.351 56.100 -0.081 0.000 0.969 78 R CB 0.619 30.863 30.300 -0.094 0.000 1.235 78 R HN 0.560 nan 8.270 nan 0.000 0.433 79 R N 3.564 123.963 120.500 -0.168 0.000 2.878 79 R HA 0.190 4.530 4.340 0.000 0.000 0.239 79 R C -0.855 175.300 176.300 -0.243 0.000 1.515 79 R CA -0.011 55.962 56.100 -0.210 0.000 1.210 79 R CB 0.321 30.534 30.300 -0.145 0.000 1.209 79 R HN 0.240 nan 8.270 nan 0.000 0.610 80 V N 0.599 120.308 119.914 -0.343 0.000 2.380 80 V HA 0.443 4.563 4.120 0.000 0.000 0.286 80 V C 1.010 176.937 176.094 -0.278 0.000 1.015 80 V CA -0.355 61.772 62.300 -0.288 0.000 0.834 80 V CB 1.487 33.091 31.823 -0.365 0.000 1.009 80 V HN 0.882 nan 8.190 nan 0.000 0.428 81 G N 3.012 111.703 108.800 -0.181 0.000 2.168 81 G HA2 0.174 4.134 3.960 0.000 0.000 0.197 81 G HA3 0.174 4.134 3.960 0.000 0.000 0.197 81 G C 0.889 175.699 174.900 -0.149 0.000 0.997 81 G CA -0.011 45.013 45.100 -0.128 0.000 0.658 81 G HN 2.228 nan 8.290 nan 0.000 0.513 82 G N -1.375 107.319 108.800 -0.177 0.000 2.171 82 G HA2 0.409 4.369 3.960 0.000 0.000 0.238 82 G HA3 0.409 4.369 3.960 0.000 0.000 0.238 82 G C 0.430 175.209 174.900 -0.202 0.000 1.039 82 G CA 1.009 46.020 45.100 -0.148 0.000 0.759 82 G HN 2.408 nan 8.290 nan 0.000 0.501 83 A N -0.699 121.919 122.820 -0.338 0.000 2.587 83 A HA 0.771 5.091 4.320 0.000 0.000 0.293 83 A C -0.494 176.780 177.584 -0.516 0.000 1.087 83 A CA -0.742 51.025 52.037 -0.449 0.000 0.692 83 A CB 1.009 19.616 19.000 -0.655 0.000 1.291 83 A HN 0.271 nan 8.150 nan 0.000 0.407 84 N N 1.628 120.126 118.700 -0.337 0.000 2.521 84 N HA 0.267 5.007 4.740 0.000 0.000 0.236 84 N C -1.605 173.887 175.510 -0.030 0.000 1.067 84 N CA 0.532 53.480 53.050 -0.170 0.000 0.939 84 N CB 0.037 38.496 38.487 -0.047 0.000 1.201 84 N HN 0.574 nan 8.380 nan 0.000 0.511 85 Y N 1.263 121.514 120.300 -0.080 0.000 2.385 85 Y HA 0.137 4.687 4.550 0.000 0.000 0.341 85 Y C 0.513 176.439 175.900 0.043 0.000 0.965 85 Y CA -1.263 56.793 58.100 -0.072 0.000 1.180 85 Y CB 1.079 39.348 38.460 -0.317 0.000 1.139 85 Y HN 0.125 nan 8.280 nan 0.000 0.502 86 Q N 3.675 123.680 119.800 0.342 0.000 2.283 86 Q HA 0.078 4.418 4.340 0.000 0.000 0.269 86 Q C -0.433 175.723 176.000 0.260 0.000 1.187 86 Q CA -0.018 55.931 55.803 0.243 0.000 0.922 86 Q CB 0.454 29.319 28.738 0.212 0.000 1.323 86 Q HN 0.408 nan 8.270 nan 0.000 0.432 87 V N 6.586 126.616 119.914 0.193 0.000 2.364 87 V HA 0.239 4.360 4.120 0.000 0.000 0.272 87 V C -1.797 174.371 176.094 0.123 0.000 1.036 87 V CA -1.655 60.757 62.300 0.187 0.000 0.880 87 V CB 1.056 32.989 31.823 0.184 0.000 0.991 87 V HN 0.572 nan 8.190 nan 0.000 0.460 88 P HA 0.362 nan 4.420 nan 0.000 0.275 88 P C -0.824 176.512 177.300 0.061 0.000 1.228 88 P CA -0.288 62.855 63.100 0.072 0.000 0.786 88 P CB 1.034 32.766 31.700 0.053 0.000 0.927 89 M N -1.243 118.389 119.600 0.054 0.000 2.413 89 M HA 0.426 4.906 4.480 0.000 0.000 0.287 89 M C -0.773 175.550 176.300 0.038 0.000 1.186 89 M CA -0.827 54.500 55.300 0.045 0.000 0.927 89 M CB 2.454 35.082 32.600 0.047 0.000 1.715 89 M HN 0.040 nan 8.290 nan 0.000 0.478 90 E N 2.372 122.591 120.200 0.031 0.000 2.383 90 E HA 0.235 4.585 4.350 0.000 0.000 0.257 90 E C -0.566 176.049 176.600 0.025 0.000 1.079 90 E CA -0.135 56.281 56.400 0.026 0.000 0.934 90 E CB 0.786 30.499 29.700 0.021 0.000 0.978 90 E HN 0.472 nan 8.360 nan 0.000 0.462 91 V N 3.495 123.425 119.914 0.028 0.000 2.637 91 V HA -0.017 4.103 4.120 0.000 0.000 0.296 91 V C 0.829 176.932 176.094 0.014 0.000 1.046 91 V CA -0.333 61.980 62.300 0.023 0.000 1.066 91 V CB 1.126 32.967 31.823 0.031 0.000 0.968 91 V HN 0.701 nan 8.190 nan 0.000 0.483 92 S N 6.126 121.830 115.700 0.007 0.000 2.614 92 S HA 0.316 4.786 4.470 0.000 0.000 0.265 92 S C -1.047 173.552 174.600 -0.002 0.000 1.303 92 S CA -0.844 57.357 58.200 0.003 0.000 1.000 92 S CB 1.099 64.299 63.200 -0.000 0.000 0.935 92 S HN 0.633 nan 8.310 nan 0.000 0.551 93 P HA -0.231 nan 4.420 nan 0.000 0.214 93 P C 1.577 178.869 177.300 -0.013 0.000 1.163 93 P CA 1.396 64.491 63.100 -0.007 0.000 0.889 93 P CB -0.065 31.632 31.700 -0.006 0.000 0.790 94 R N 0.805 121.297 120.500 -0.013 0.000 2.112 94 R HA -0.163 4.177 4.340 0.000 0.000 0.242 94 R C 2.593 178.876 176.300 -0.029 0.000 1.137 94 R CA 2.122 58.210 56.100 -0.019 0.000 0.944 94 R CB -1.296 28.994 30.300 -0.016 0.000 0.857 94 R HN -0.022 nan 8.270 nan 0.000 0.435 95 R N -0.130 120.352 120.500 -0.030 0.000 2.237 95 R HA -0.062 4.278 4.340 0.000 0.000 0.219 95 R C 2.059 178.326 176.300 -0.056 0.000 1.080 95 R CA 1.417 57.489 56.100 -0.047 0.000 0.995 95 R CB 0.039 30.316 30.300 -0.038 0.000 0.875 95 R HN 0.502 nan 8.270 nan 0.000 0.462 96 Q N -0.216 119.565 119.800 -0.031 0.000 1.946 96 Q HA -0.220 4.120 4.340 0.000 0.000 0.199 96 Q C 2.026 178.005 176.000 -0.036 0.000 0.979 96 Q CA 1.584 57.375 55.803 -0.019 0.000 0.834 96 Q CB -0.235 28.502 28.738 -0.002 0.000 0.899 96 Q HN 0.389 nan 8.270 nan 0.000 0.431 97 Q N 0.471 120.250 119.800 -0.035 0.000 2.197 97 Q HA -0.236 4.104 4.340 0.000 0.000 0.211 97 Q C 1.981 177.955 176.000 -0.044 0.000 0.993 97 Q CA 1.986 57.766 55.803 -0.040 0.000 0.883 97 Q CB 0.014 28.732 28.738 -0.033 0.000 0.916 97 Q HN 0.216 nan 8.270 nan 0.000 0.418 98 S N 0.186 115.848 115.700 -0.063 0.000 2.371 98 S HA -0.056 4.414 4.470 0.000 0.000 0.224 98 S C 1.818 176.322 174.600 -0.160 0.000 1.029 98 S CA 0.841 58.988 58.200 -0.087 0.000 0.978 98 S CB -0.152 62.993 63.200 -0.092 0.000 0.833 98 S HN 0.363 nan 8.310 nan 0.000 0.466 99 L N 1.041 122.127 121.223 -0.228 0.000 2.141 99 L HA -0.117 4.223 4.340 0.000 0.000 0.209 99 L C 2.642 179.329 176.870 -0.305 0.000 1.094 99 L CA 0.946 55.497 54.840 -0.481 0.000 0.763 99 L CB -0.625 41.105 42.059 -0.548 0.000 0.908 99 L HN 0.321 nan 8.230 nan 0.000 0.437 100 A N 0.500 123.291 122.820 -0.048 0.000 1.824 100 A HA -0.215 4.105 4.320 0.000 0.000 0.215 100 A C 2.128 179.775 177.584 0.105 0.000 1.209 100 A CA 1.577 53.667 52.037 0.090 0.000 0.614 100 A CB -1.006 18.007 19.000 0.022 0.000 0.852 100 A HN 0.281 nan 8.150 nan 0.000 0.447 101 L N -0.666 120.603 121.223 0.076 0.000 2.030 101 L HA -0.332 4.008 4.340 0.000 0.000 0.222 101 L C 2.817 179.825 176.870 0.229 0.000 1.082 101 L CA 2.397 57.367 54.840 0.217 0.000 0.785 101 L CB -0.614 41.583 42.059 0.231 0.000 0.895 101 L HN 0.552 nan 8.230 nan 0.000 0.439 102 R N -0.728 119.808 120.500 0.059 0.000 2.080 102 R HA -0.230 4.111 4.340 0.000 0.000 0.236 102 R C 2.297 178.666 176.300 0.116 0.000 1.137 102 R CA 2.136 58.236 56.100 -0.000 0.000 0.943 102 R CB -0.385 29.796 30.300 -0.198 0.000 0.846 102 R HN 0.354 nan 8.270 nan 0.000 0.431 103 W N 1.094 122.437 121.300 0.072 0.000 2.363 103 W HA -0.119 4.541 4.660 0.000 0.000 0.296 103 W C 2.081 178.653 176.519 0.087 0.000 1.212 103 W CA 0.743 58.125 57.345 0.062 0.000 1.260 103 W CB -0.830 28.654 29.460 0.039 0.000 1.131 103 W HN 0.203 nan 8.180 nan 0.000 0.530 104 L N -0.630 120.795 121.223 0.337 0.000 2.013 104 L HA -0.287 4.053 4.340 0.000 0.000 0.212 104 L C 2.314 179.365 176.870 0.303 0.000 1.073 104 L CA 1.333 56.343 54.840 0.284 0.000 0.753 104 L CB -1.498 40.732 42.059 0.285 0.000 0.890 104 L HN -0.249 nan 8.230 nan 0.000 0.432 105 V N -0.796 119.308 119.914 0.316 0.000 2.229 105 V HA -0.299 3.821 4.120 0.000 0.000 0.243 105 V C 2.433 178.623 176.094 0.160 0.000 1.042 105 V CA 1.721 64.150 62.300 0.215 0.000 1.000 105 V CB -0.618 31.271 31.823 0.109 0.000 0.637 105 V HN 0.451 nan 8.190 nan 0.000 0.446 106 Q N -0.382 119.516 119.800 0.163 0.000 2.197 106 Q HA -0.305 4.035 4.340 0.000 0.000 0.211 106 Q C 2.298 178.379 176.000 0.135 0.000 0.993 106 Q CA 2.094 57.985 55.803 0.148 0.000 0.883 106 Q CB -0.408 28.451 28.738 0.202 0.000 0.916 106 Q HN 0.713 nan 8.270 nan 0.000 0.418 107 A N 0.652 123.565 122.820 0.156 0.000 1.872 107 A HA -0.054 4.267 4.320 0.000 0.000 0.214 107 A C 2.287 179.930 177.584 0.099 0.000 1.187 107 A CA 1.359 53.462 52.037 0.110 0.000 0.614 107 A CB -0.877 18.186 19.000 0.105 0.000 0.826 107 A HN 0.416 nan 8.150 nan 0.000 0.442 108 A N 0.940 123.836 122.820 0.127 0.000 1.869 108 A HA -0.273 4.047 4.320 0.000 0.000 0.218 108 A C 1.727 179.362 177.584 0.086 0.000 1.203 108 A CA 2.007 54.117 52.037 0.122 0.000 0.638 108 A CB -0.913 18.185 19.000 0.163 0.000 0.831 108 A HN 0.552 nan 8.150 nan 0.000 0.450 109 N N -0.016 118.730 118.700 0.077 0.000 2.635 109 N HA -0.116 4.624 4.740 0.000 0.000 0.191 109 N C 1.228 176.763 175.510 0.042 0.000 1.155 109 N CA 0.975 54.056 53.050 0.052 0.000 0.927 109 N CB -0.276 38.237 38.487 0.043 0.000 0.976 109 N HN 0.715 nan 8.380 nan 0.000 0.448 110 Q N -0.235 119.593 119.800 0.047 0.000 2.319 110 Q HA 0.162 4.502 4.340 0.000 0.000 0.202 110 Q C 0.030 176.045 176.000 0.025 0.000 0.896 110 Q CA -0.150 55.674 55.803 0.034 0.000 0.942 110 Q CB 0.644 29.404 28.738 0.036 0.000 1.083 110 Q HN 0.223 nan 8.270 nan 0.000 0.510 111 R N 1.591 122.107 120.500 0.027 0.000 2.641 111 R HA 0.058 4.398 4.340 0.000 0.000 0.269 111 R C -1.514 174.784 176.300 -0.003 0.000 1.074 111 R CA -1.053 55.054 56.100 0.013 0.000 1.133 111 R CB 0.112 30.422 30.300 0.016 0.000 1.029 111 R HN 0.033 nan 8.270 nan 0.000 0.488 112 P HA -0.076 nan 4.420 nan 0.000 0.233 112 P C -0.520 176.761 177.300 -0.033 0.000 1.167 112 P CA 0.786 63.874 63.100 -0.021 0.000 0.770 112 P CB 0.301 31.987 31.700 -0.022 0.000 0.837 113 E N 0.713 120.881 120.200 -0.052 0.000 2.415 113 E HA 0.011 4.361 4.350 0.000 0.000 0.262 113 E C 1.190 177.768 176.600 -0.036 0.000 1.038 113 E CA -0.223 56.135 56.400 -0.070 0.000 0.921 113 E CB 0.833 30.460 29.700 -0.122 0.000 0.950 113 E HN 0.103 nan 8.360 nan 0.000 0.438 114 R N 2.308 122.789 120.500 -0.032 0.000 2.082 114 R HA -0.016 4.324 4.340 0.000 0.000 0.218 114 R C 0.667 176.965 176.300 -0.004 0.000 1.171 114 R CA 0.992 57.084 56.100 -0.014 0.000 0.914 114 R CB -0.719 29.575 30.300 -0.011 0.000 0.806 114 R HN 0.474 nan 8.270 nan 0.000 0.453 115 R N 1.297 121.798 120.500 0.002 0.000 2.484 115 R HA 0.103 4.443 4.340 0.000 0.000 0.293 115 R C 1.370 177.686 176.300 0.026 0.000 1.023 115 R CA 0.210 56.319 56.100 0.015 0.000 1.037 115 R CB 0.279 30.592 30.300 0.021 0.000 0.951 115 R HN 0.365 nan 8.270 nan 0.000 0.418 116 A N 4.027 126.863 122.820 0.027 0.000 1.869 116 A HA -0.313 4.007 4.320 0.000 0.000 0.218 116 A C 2.319 179.938 177.584 0.059 0.000 1.203 116 A CA 2.209 54.268 52.037 0.036 0.000 0.638 116 A CB -0.953 18.062 19.000 0.024 0.000 0.831 116 A HN 0.886 nan 8.150 nan 0.000 0.450 117 A N -0.817 122.037 122.820 0.057 0.000 1.958 117 A HA -0.085 4.235 4.320 0.000 0.000 0.221 117 A C 2.254 179.899 177.584 0.103 0.000 1.178 117 A CA 2.194 54.274 52.037 0.073 0.000 0.642 117 A CB -1.128 17.905 19.000 0.055 0.000 0.816 117 A HN 0.535 nan 8.150 nan 0.000 0.453 118 V N 0.021 119.996 119.914 0.102 0.000 2.233 118 V HA -0.325 3.795 4.120 0.000 0.000 0.247 118 V C 2.569 178.790 176.094 0.213 0.000 1.050 118 V CA 2.325 64.721 62.300 0.159 0.000 1.010 118 V CB -0.950 30.917 31.823 0.073 0.000 0.637 118 V HN 0.568 nan 8.190 nan 0.000 0.444 119 R N -0.142 120.427 120.500 0.114 0.000 2.119 119 R HA -0.178 4.162 4.340 0.000 0.000 0.246 119 R C 2.222 178.626 176.300 0.173 0.000 1.146 119 R CA 1.817 57.985 56.100 0.113 0.000 0.962 119 R CB -0.526 29.818 30.300 0.073 0.000 0.863 119 R HN 0.452 nan 8.270 nan 0.000 0.442 120 I N 0.573 121.250 120.570 0.180 0.000 2.163 120 I HA -0.202 3.968 4.170 0.000 0.000 0.240 120 I C 2.678 178.913 176.117 0.197 0.000 1.081 120 I CA 1.287 62.723 61.300 0.227 0.000 1.353 120 I CB -1.348 36.810 38.000 0.264 0.000 1.054 120 I HN 0.149 nan 8.210 nan 0.000 0.407 121 A N 1.105 124.023 122.820 0.163 0.000 1.869 121 A HA -0.268 4.052 4.320 0.000 0.000 0.218 121 A C 2.255 179.843 177.584 0.006 0.000 1.203 121 A CA 1.980 54.060 52.037 0.072 0.000 0.638 121 A CB -1.348 17.689 19.000 0.063 0.000 0.831 121 A HN 0.497 nan 8.150 nan 0.000 0.450 122 H N -1.667 117.434 119.070 0.052 0.000 2.357 122 H HA -0.108 4.448 4.556 0.000 0.000 0.301 122 H C 2.213 177.571 175.328 0.050 0.000 1.082 122 H CA 1.720 57.793 56.048 0.043 0.000 1.342 122 H CB -0.054 29.730 29.762 0.036 0.000 1.389 122 H HN 0.587 nan 8.280 nan 0.000 0.511 123 E N 1.350 121.658 120.200 0.180 0.000 2.153 123 E HA -0.090 4.260 4.350 0.000 0.000 0.194 123 E C 2.314 178.972 176.600 0.097 0.000 0.988 123 E CA 0.438 56.918 56.400 0.133 0.000 0.811 123 E CB -0.289 29.504 29.700 0.156 0.000 0.746 123 E HN 0.383 nan 8.360 nan 0.000 0.466 124 L N -0.562 120.718 121.223 0.095 0.000 2.201 124 L HA -0.110 4.230 4.340 0.000 0.000 0.212 124 L C 2.309 179.194 176.870 0.026 0.000 1.105 124 L CA 0.831 55.712 54.840 0.068 0.000 0.775 124 L CB -0.285 41.829 42.059 0.091 0.000 0.913 124 L HN 0.267 nan 8.230 nan 0.000 0.440 125 M N -0.919 118.684 119.600 0.004 0.000 2.257 125 M HA -0.085 4.396 4.480 0.000 0.000 0.260 125 M C 1.573 177.872 176.300 -0.002 0.000 1.102 125 M CA 1.232 56.521 55.300 -0.018 0.000 1.169 125 M CB -0.469 32.093 32.600 -0.064 0.000 1.323 125 M HN -0.021 nan 8.290 nan 0.000 0.447 126 D N 1.154 121.563 120.400 0.015 0.000 2.315 126 D HA -0.099 4.541 4.640 0.000 0.000 0.211 126 D C 1.756 178.064 176.300 0.014 0.000 0.977 126 D CA 1.226 55.240 54.000 0.022 0.000 0.894 126 D CB -0.102 40.724 40.800 0.044 0.000 0.910 126 D HN 0.360 nan 8.370 nan 0.000 0.490 127 A N 0.665 123.493 122.820 0.014 0.000 1.843 127 A HA 0.144 4.464 4.320 0.000 0.000 0.213 127 A C 2.245 179.823 177.584 -0.011 0.000 1.202 127 A CA 1.480 53.519 52.037 0.003 0.000 0.607 127 A CB -0.807 18.195 19.000 0.003 0.000 0.847 127 A HN 0.200 nan 8.150 nan 0.000 0.445 128 A N -0.484 122.327 122.820 -0.015 0.000 2.125 128 A HA -0.104 4.217 4.320 0.000 0.000 0.219 128 A C 1.689 179.263 177.584 -0.016 0.000 1.156 128 A CA 1.487 53.511 52.037 -0.021 0.000 0.671 128 A CB -0.435 18.552 19.000 -0.021 0.000 0.794 128 A HN 0.635 nan 8.150 nan 0.000 0.459 129 E N -1.318 118.875 120.200 -0.011 0.000 2.479 129 E HA 0.263 4.613 4.350 0.000 0.000 0.193 129 E C 0.817 177.412 176.600 -0.009 0.000 1.049 129 E CA 0.183 56.578 56.400 -0.009 0.000 0.870 129 E CB -0.093 29.605 29.700 -0.005 0.000 0.944 129 E HN 0.686 nan 8.360 nan 0.000 0.492 130 G N 2.445 111.238 108.800 -0.011 0.000 2.256 130 G HA2 -0.317 3.643 3.960 0.000 0.000 0.272 130 G HA3 -0.317 3.643 3.960 0.000 0.000 0.272 130 G C 0.073 174.966 174.900 -0.013 0.000 1.076 130 G CA 1.214 46.306 45.100 -0.013 0.000 0.882 130 G HN 0.376 nan 8.290 nan 0.000 0.497 131 K N -2.219 118.176 120.400 -0.009 0.000 2.007 131 K HA 0.868 5.188 4.320 0.000 0.000 0.251 131 K C 1.156 177.754 176.600 -0.003 0.000 0.799 131 K CA -0.143 56.139 56.287 -0.008 0.000 0.656 131 K CB 0.331 32.830 32.500 -0.003 0.000 1.646 131 K HN 1.798 nan 8.250 nan 0.000 0.479 132 G N -0.722 108.079 108.800 0.002 0.000 2.512 132 G HA2 -0.151 3.809 3.960 0.000 0.000 0.254 132 G HA3 -0.151 3.809 3.960 0.000 0.000 0.254 132 G C 0.582 175.477 174.900 -0.008 0.000 1.199 132 G CA 0.271 45.376 45.100 0.009 0.000 0.941 132 G HN 1.128 nan 8.290 nan 0.000 0.569 133 G N -1.069 107.727 108.800 -0.007 0.000 2.759 133 G HA2 0.587 4.547 3.960 0.000 0.000 0.208 133 G HA3 0.587 4.547 3.960 0.000 0.000 0.208 133 G C 1.862 176.727 174.900 -0.059 0.000 1.076 133 G CA 1.892 46.971 45.100 -0.036 0.000 0.789 133 G HN 1.832 nan 8.290 nan 0.000 0.546 134 A N 0.919 123.732 122.820 -0.012 0.000 1.892 134 A HA -0.022 4.298 4.320 0.000 0.000 0.218 134 A C 2.453 180.007 177.584 -0.050 0.000 1.188 134 A CA 2.241 54.283 52.037 0.008 0.000 0.631 134 A CB -0.722 18.312 19.000 0.057 0.000 0.822 134 A HN 0.375 nan 8.150 nan 0.000 0.447 135 V N 0.257 120.144 119.914 -0.044 0.000 2.719 135 V HA -0.139 3.981 4.120 0.000 0.000 0.252 135 V C 2.468 178.498 176.094 -0.107 0.000 1.065 135 V CA 1.847 64.111 62.300 -0.060 0.000 1.086 135 V CB -0.623 31.179 31.823 -0.036 0.000 0.700 135 V HN 0.541 nan 8.190 nan 0.000 0.467 136 K N 1.340 121.672 120.400 -0.114 0.000 2.097 136 K HA -0.126 4.194 4.320 0.000 0.000 0.205 136 K C 1.958 178.423 176.600 -0.225 0.000 1.050 136 K CA 1.395 57.603 56.287 -0.132 0.000 0.938 136 K CB -0.155 32.286 32.500 -0.098 0.000 0.718 136 K HN 0.377 nan 8.250 nan 0.000 0.442 137 K N 0.656 120.853 120.400 -0.337 0.000 2.504 137 K HA -0.085 4.235 4.320 0.000 0.000 0.195 137 K C 1.978 178.078 176.600 -0.835 0.000 1.036 137 K CA 0.532 56.441 56.287 -0.631 0.000 0.984 137 K CB 0.191 32.144 32.500 -0.912 0.000 0.788 137 K HN 0.120 nan 8.250 nan 0.000 0.488 138 K N 1.480 121.590 120.400 -0.484 0.000 2.108 138 K HA -0.052 4.268 4.320 0.000 0.000 0.204 138 K C 1.382 177.874 176.600 -0.180 0.000 1.036 138 K CA 0.792 56.894 56.287 -0.309 0.000 0.965 138 K CB 0.241 32.670 32.500 -0.119 0.000 0.804 138 K HN 0.026 nan 8.250 nan 0.000 0.454 139 E N 0.856 120.972 120.200 -0.139 0.000 2.204 139 E HA -0.198 4.152 4.350 0.000 0.000 0.195 139 E C 1.443 177.988 176.600 -0.093 0.000 0.990 139 E CA 1.345 57.691 56.400 -0.090 0.000 0.821 139 E CB -0.015 29.642 29.700 -0.072 0.000 0.750 139 E HN 0.373 nan 8.360 nan 0.000 0.477 140 D N 0.075 120.395 120.400 -0.134 0.000 2.117 140 D HA -0.120 4.520 4.640 0.000 0.000 0.198 140 D C 1.907 178.157 176.300 -0.083 0.000 0.982 140 D CA 0.665 54.599 54.000 -0.110 0.000 0.828 140 D CB 0.198 40.916 40.800 -0.137 0.000 0.967 140 D HN -0.084 nan 8.370 nan 0.000 0.464 141 V N 0.649 120.500 119.914 -0.105 0.000 2.295 141 V HA -0.205 3.915 4.120 0.000 0.000 0.246 141 V C 2.193 178.287 176.094 -0.001 0.000 1.049 141 V CA 1.876 64.160 62.300 -0.027 0.000 1.024 141 V CB -0.464 31.373 31.823 0.023 0.000 0.648 141 V HN 0.281 nan 8.190 nan 0.000 0.447 142 E N -0.294 119.898 120.200 -0.013 0.000 2.150 142 E HA -0.168 4.182 4.350 0.000 0.000 0.193 142 E C 2.068 178.662 176.600 -0.010 0.000 0.985 142 E CA 0.565 56.964 56.400 -0.002 0.000 0.814 142 E CB -0.157 29.539 29.700 -0.006 0.000 0.752 142 E HN 0.482 nan 8.360 nan 0.000 0.466 143 R N -0.150 120.336 120.500 -0.023 0.000 2.346 143 R HA 0.034 4.374 4.340 0.000 0.000 0.208 143 R C 1.074 177.365 176.300 -0.015 0.000 1.052 143 R CA 0.321 56.407 56.100 -0.023 0.000 1.116 143 R CB 0.202 30.483 30.300 -0.033 0.000 1.003 143 R HN 0.155 nan 8.270 nan 0.000 0.482 144 M N -2.794 116.803 119.600 -0.005 0.000 2.180 144 M HA 0.189 4.670 4.480 0.000 0.000 0.289 144 M C 1.758 178.065 176.300 0.012 0.000 1.089 144 M CA 0.305 55.609 55.300 0.006 0.000 1.120 144 M CB -0.310 32.302 32.600 0.021 0.000 1.864 144 M HN 0.089 nan 8.290 nan 0.000 0.636 145 A N 1.385 124.214 122.820 0.015 0.000 1.837 145 A HA -0.162 4.158 4.320 0.000 0.000 0.216 145 A C 1.639 179.226 177.584 0.004 0.000 1.210 145 A CA 1.917 53.965 52.037 0.019 0.000 0.632 145 A CB -0.827 18.185 19.000 0.020 0.000 0.843 145 A HN 0.578 nan 8.150 nan 0.000 0.448 146 E N -0.335 119.862 120.200 -0.007 0.000 2.445 146 E HA 0.358 4.708 4.350 0.000 0.000 0.189 146 E C 1.488 178.068 176.600 -0.033 0.000 1.069 146 E CA 0.225 56.614 56.400 -0.019 0.000 0.871 146 E CB 0.028 29.718 29.700 -0.016 0.000 0.991 146 E HN 0.587 nan 8.360 nan 0.000 0.481 147 A N 1.318 124.119 122.820 -0.031 0.000 1.943 147 A HA 0.011 4.331 4.320 0.000 0.000 0.213 147 A C 1.591 179.132 177.584 -0.072 0.000 1.181 147 A CA 0.586 52.598 52.037 -0.042 0.000 0.653 147 A CB 0.275 19.259 19.000 -0.027 0.000 0.833 147 A HN 0.050 nan 8.150 nan 0.000 0.451 148 N N -0.510 118.146 118.700 -0.073 0.000 2.338 148 N HA 0.119 4.859 4.740 0.000 0.000 0.251 148 N C 0.717 176.135 175.510 -0.155 0.000 1.199 148 N CA -0.117 52.845 53.050 -0.146 0.000 0.879 148 N CB 0.206 38.648 38.487 -0.074 0.000 1.159 148 N HN 0.311 nan 8.380 nan 0.000 0.514 149 R N 0.515 120.955 120.500 -0.101 0.000 2.395 149 R HA 0.057 4.397 4.340 0.000 0.000 0.203 149 R C 1.098 177.342 176.300 -0.093 0.000 1.076 149 R CA 0.188 56.249 56.100 -0.065 0.000 1.059 149 R CB 0.021 30.297 30.300 -0.041 0.000 0.860 149 R HN 0.153 nan 8.270 nan 0.000 0.476 150 A N -0.679 122.007 122.820 -0.224 0.000 2.209 150 A HA -0.101 4.219 4.320 0.000 0.000 0.212 150 A C 1.002 178.510 177.584 -0.128 0.000 1.158 150 A CA 0.734 52.603 52.037 -0.279 0.000 0.742 150 A CB -0.146 18.536 19.000 -0.530 0.000 0.790 150 A HN 0.488 nan 8.150 nan 0.000 0.472 151 Y N -1.859 118.400 120.300 -0.069 0.000 2.500 151 Y HA 0.344 4.894 4.550 0.000 0.000 0.246 151 Y C 1.599 177.251 175.900 -0.413 0.000 1.146 151 Y CA -0.157 57.789 58.100 -0.255 0.000 1.230 151 Y CB 0.465 38.827 38.460 -0.163 0.000 1.214 151 Y HN 0.249 nan 8.280 nan 0.000 0.526 152 A N 1.822 124.634 122.820 -0.013 0.000 3.065 152 A HA -0.034 4.286 4.320 0.000 0.000 0.262 152 A C 0.456 178.016 177.584 -0.041 0.000 1.901 152 A CA 0.592 52.608 52.037 -0.035 0.000 1.475 152 A CB -1.560 17.446 19.000 0.011 0.000 0.984 152 A HN 0.641 nan 8.150 nan 0.000 0.618 153 H N -1.839 117.070 119.070 -0.268 0.000 3.043 153 H HA 0.294 4.850 4.556 0.000 0.000 0.244 153 H C -1.148 174.011 175.328 -0.282 0.000 1.199 153 H CA -0.320 55.562 56.048 -0.277 0.000 0.956 153 H CB -0.802 28.781 29.762 -0.300 0.000 2.305 153 H HN 0.524 nan 8.280 nan 0.000 0.665 154 Y N 0.000 120.237 120.300 -0.105 0.000 2.660 154 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 154 Y CA 0.000 58.052 58.100 -0.080 0.000 1.940 154 Y CB 0.000 38.374 38.460 -0.143 0.000 1.050 154 Y HN 0.000 nan 8.280 nan 0.000 0.758