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 1pns_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 AHYRW 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 0.000 177.587 177.584 0.006 0.000 1.274 2 A CA 0.000 52.040 52.037 0.006 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 R N -0.012 120.490 120.500 0.003 0.000 2.075 3 R HA 0.026 4.366 4.340 -0.000 0.000 0.226 3 R C 2.135 178.436 176.300 0.002 0.000 1.114 3 R CA 1.636 57.736 56.100 0.002 0.000 0.972 3 R CB 0.059 30.358 30.300 -0.001 0.000 0.869 3 R HN 0.712 nan 8.270 nan 0.000 0.437 4 R N 0.167 120.668 120.500 0.001 0.000 2.027 4 R HA 0.079 4.419 4.340 -0.000 0.000 0.191 4 R C 1.009 177.311 176.300 0.003 0.000 1.221 4 R CA 0.350 56.451 56.100 0.001 0.000 1.133 4 R CB -0.364 29.936 30.300 0.001 0.000 0.770 4 R HN 0.033 nan 8.270 nan 0.000 0.515 5 R N 0.890 121.392 120.500 0.003 0.000 3.073 5 R HA -0.001 4.339 4.340 -0.000 0.000 0.290 5 R C 0.895 177.198 176.300 0.005 0.000 1.130 5 R CA 0.241 56.343 56.100 0.003 0.000 1.186 5 R CB 0.118 30.419 30.300 0.002 0.000 1.166 5 R HN 0.248 nan 8.270 nan 0.000 0.563 6 R N 0.298 120.801 120.500 0.005 0.000 2.865 6 R HA 0.200 4.540 4.340 -0.000 0.000 0.370 6 R C -0.892 175.411 176.300 0.004 0.000 1.168 6 R CA -0.009 56.095 56.100 0.007 0.000 1.058 6 R CB 0.208 30.513 30.300 0.008 0.000 1.419 6 R HN 0.756 nan 8.270 nan 0.000 0.580 7 A N 2.480 125.301 122.820 0.003 0.000 1.690 7 A HA -0.227 4.093 4.320 -0.000 0.000 0.343 7 A C -0.053 177.530 177.584 -0.001 0.000 0.798 7 A CA 0.977 53.015 52.037 0.001 0.000 1.556 7 A CB -0.551 18.449 19.000 0.000 0.000 0.630 7 A HN 0.702 nan 8.150 nan 0.000 0.184 8 E N 1.526 121.725 120.200 -0.001 0.000 2.392 8 E HA 0.482 4.832 4.350 -0.000 0.000 0.259 8 E C 0.013 176.611 176.600 -0.004 0.000 1.108 8 E CA -0.732 55.667 56.400 -0.002 0.000 0.916 8 E CB 0.280 29.980 29.700 -0.001 0.000 0.989 8 E HN 0.447 nan 8.360 nan 0.000 0.432 9 V N 2.367 122.278 119.914 -0.006 0.000 2.555 9 V HA 0.097 4.216 4.120 -0.000 0.000 0.286 9 V C 0.756 176.846 176.094 -0.007 0.000 1.044 9 V CA -0.358 61.937 62.300 -0.008 0.000 1.026 9 V CB 0.291 32.108 31.823 -0.011 0.000 0.981 9 V HN 0.529 nan 8.190 nan 0.000 0.480 10 R N 3.189 123.684 120.500 -0.008 0.000 2.484 10 R HA 0.137 4.477 4.340 -0.000 0.000 0.293 10 R C -0.230 176.067 176.300 -0.005 0.000 1.023 10 R CA -0.273 55.823 56.100 -0.006 0.000 1.037 10 R CB 0.199 30.494 30.300 -0.008 0.000 0.951 10 R HN 0.572 nan 8.270 nan 0.000 0.418 11 Q N 2.541 122.340 119.800 -0.001 0.000 2.274 11 Q HA 0.254 4.594 4.340 -0.000 0.000 0.256 11 Q C -1.058 174.944 176.000 0.003 0.000 0.927 11 Q CA -0.350 55.454 55.803 0.002 0.000 0.939 11 Q CB 1.089 29.829 28.738 0.004 0.000 1.201 11 Q HN 0.291 nan 8.270 nan 0.000 0.426 12 L N 2.669 123.895 121.223 0.005 0.000 2.357 12 L HA 0.318 4.658 4.340 -0.000 0.000 0.273 12 L C 0.133 177.012 176.870 0.015 0.000 1.080 12 L CA -0.418 54.427 54.840 0.007 0.000 0.803 12 L CB 1.022 43.083 42.059 0.003 0.000 1.174 12 L HN 0.447 nan 8.230 nan 0.000 0.443 13 Q N 4.282 124.092 119.800 0.018 0.000 2.286 13 Q HA 0.206 4.546 4.340 -0.000 0.000 0.267 13 Q C -2.013 174.009 176.000 0.037 0.000 1.028 13 Q CA -1.605 54.214 55.803 0.026 0.000 0.901 13 Q CB 0.448 29.202 28.738 0.025 0.000 1.183 13 Q HN 0.351 nan 8.270 nan 0.000 0.392 14 P HA -0.193 nan 4.420 nan 0.000 0.271 14 P C 0.025 177.377 177.300 0.086 0.000 1.228 14 P CA -0.021 63.118 63.100 0.064 0.000 0.797 14 P CB 0.655 32.394 31.700 0.065 0.000 0.914 15 D N 0.562 121.036 120.400 0.123 0.000 2.423 15 D HA -0.026 4.614 4.640 -0.000 0.000 0.238 15 D C 0.804 177.212 176.300 0.181 0.000 1.142 15 D CA -0.133 53.980 54.000 0.189 0.000 0.884 15 D CB 0.534 41.504 40.800 0.282 0.000 1.199 15 D HN 0.120 nan 8.370 nan 0.000 0.438 16 L N 4.035 125.379 121.223 0.202 0.000 2.660 16 L HA 0.024 4.364 4.340 -0.000 0.000 0.238 16 L C 1.044 177.947 176.870 0.055 0.000 1.161 16 L CA 0.277 55.187 54.840 0.116 0.000 0.937 16 L CB -0.329 41.797 42.059 0.112 0.000 1.122 16 L HN 0.350 nan 8.230 nan 0.000 0.435 17 V N -3.135 116.845 119.914 0.111 0.000 3.163 17 V HA -0.017 4.103 4.120 -0.000 0.000 0.217 17 V C 0.936 176.988 176.094 -0.071 0.000 1.540 17 V CA 0.047 62.325 62.300 -0.036 0.000 1.205 17 V CB 0.269 32.007 31.823 -0.141 0.000 1.110 17 V HN 0.112 nan 8.190 nan 0.000 0.482 18 Y N 1.176 121.531 120.300 0.092 0.000 2.481 18 Y HA 0.554 5.104 4.550 -0.000 0.000 0.247 18 Y C 1.945 177.891 175.900 0.076 0.000 1.151 18 Y CA 0.190 58.344 58.100 0.090 0.000 1.238 18 Y CB 0.429 38.971 38.460 0.137 0.000 1.179 18 Y HN 0.303 nan 8.280 nan 0.000 0.524 19 G N 1.092 110.020 108.800 0.212 0.000 2.296 19 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.282 19 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.282 19 G C -0.170 174.812 174.900 0.136 0.000 1.014 19 G CA 0.804 45.986 45.100 0.136 0.000 0.812 19 G HN 0.392 nan 8.290 nan 0.000 0.508 20 D N -0.085 120.420 120.400 0.174 0.000 2.280 20 D HA 0.392 5.032 4.640 -0.000 0.000 0.236 20 D C 1.895 178.250 176.300 0.092 0.000 1.082 20 D CA 0.062 54.142 54.000 0.133 0.000 0.834 20 D CB 1.675 42.569 40.800 0.157 0.000 1.100 20 D HN 0.327 nan 8.370 nan 0.000 0.486 21 V N 3.353 123.309 119.914 0.069 0.000 2.343 21 V HA -0.200 3.919 4.120 -0.000 0.000 0.247 21 V C 2.427 178.546 176.094 0.043 0.000 1.051 21 V CA 1.000 63.328 62.300 0.047 0.000 1.036 21 V CB -0.955 30.889 31.823 0.036 0.000 0.654 21 V HN 0.539 nan 8.190 nan 0.000 0.451 22 L N 0.466 121.727 121.223 0.064 0.000 2.137 22 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 22 L C 2.403 179.346 176.870 0.122 0.000 1.085 22 L CA 2.179 57.076 54.840 0.095 0.000 0.760 22 L CB -0.611 41.517 42.059 0.116 0.000 0.893 22 L HN 0.216 nan 8.230 nan 0.000 0.434 23 V N -0.990 118.943 119.914 0.032 0.000 2.307 23 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 23 V C 2.450 178.400 176.094 -0.239 0.000 1.045 23 V CA 2.153 64.303 62.300 -0.251 0.000 1.024 23 V CB -1.099 30.550 31.823 -0.291 0.000 0.651 23 V HN 0.548 nan 8.190 nan 0.000 0.449 24 T N 0.714 115.211 114.554 -0.095 0.000 2.665 24 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 24 T C 2.091 176.744 174.700 -0.078 0.000 1.035 24 T CA 1.851 63.906 62.100 -0.075 0.000 1.151 24 T CB -0.584 68.276 68.868 -0.014 0.000 0.862 24 T HN 0.581 nan 8.240 nan 0.000 0.438 25 A N 1.400 124.202 122.820 -0.029 0.000 1.869 25 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 25 A C 2.038 179.612 177.584 -0.017 0.000 1.203 25 A CA 2.010 54.040 52.037 -0.011 0.000 0.638 25 A CB -1.253 17.763 19.000 0.027 0.000 0.831 25 A HN 0.482 nan 8.150 nan 0.000 0.450 26 F N 0.637 120.501 119.950 -0.143 0.000 2.161 26 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 26 F C 1.940 177.580 175.800 -0.267 0.000 1.089 26 F CA 1.809 59.708 58.000 -0.169 0.000 1.282 26 F CB -0.214 38.668 39.000 -0.196 0.000 1.010 26 F HN 0.215 nan 8.300 nan 0.000 0.485 27 I N 0.041 120.434 120.570 -0.295 0.000 2.315 27 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 27 I C 1.924 177.897 176.117 -0.241 0.000 1.117 27 I CA 0.979 62.088 61.300 -0.319 0.000 1.404 27 I CB -0.661 37.173 38.000 -0.276 0.000 1.071 27 I HN 0.134 nan 8.210 nan 0.000 0.419 28 N N 0.914 119.506 118.700 -0.180 0.000 2.244 28 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 28 N C 1.716 177.131 175.510 -0.159 0.000 1.016 28 N CA 0.937 53.907 53.050 -0.133 0.000 0.866 28 N CB -0.109 38.325 38.487 -0.088 0.000 0.980 28 N HN 0.255 nan 8.380 nan 0.000 0.430 29 K N 0.863 121.129 120.400 -0.224 0.000 2.366 29 K HA 0.149 4.469 4.320 -0.000 0.000 0.198 29 K C 1.875 178.307 176.600 -0.279 0.000 1.044 29 K CA 0.150 56.296 56.287 -0.235 0.000 0.973 29 K CB 0.131 32.477 32.500 -0.256 0.000 0.767 29 K HN 0.288 nan 8.250 nan 0.000 0.475 30 I N 0.370 120.732 120.570 -0.347 0.000 2.585 30 I HA -0.041 4.129 4.170 -0.000 0.000 0.254 30 I C 1.460 177.481 176.117 -0.160 0.000 1.129 30 I CA -0.087 61.044 61.300 -0.282 0.000 1.455 30 I CB -0.002 37.814 38.000 -0.306 0.000 1.111 30 I HN 0.110 nan 8.210 nan 0.000 0.433 31 M N 3.057 122.571 119.600 -0.142 0.000 2.246 31 M HA 0.012 4.492 4.480 -0.000 0.000 0.327 31 M C -0.055 176.203 176.300 -0.070 0.000 1.090 31 M CA 0.966 56.212 55.300 -0.089 0.000 1.087 31 M CB 0.304 32.857 32.600 -0.078 0.000 1.587 31 M HN 0.166 nan 8.290 nan 0.000 0.444 32 R N 2.234 122.705 120.500 -0.049 0.000 2.515 32 R HA 0.362 4.702 4.340 -0.000 0.000 0.278 32 R C -1.510 174.774 176.300 -0.026 0.000 1.107 32 R CA -0.734 55.343 56.100 -0.037 0.000 0.945 32 R CB 0.808 31.087 30.300 -0.034 0.000 1.219 32 R HN 0.825 nan 8.270 nan 0.000 0.434 33 D N 1.944 122.330 120.400 -0.022 0.000 2.947 33 D HA -0.138 4.502 4.640 -0.000 0.000 0.224 33 D C 0.925 177.216 176.300 -0.015 0.000 1.132 33 D CA 1.854 55.845 54.000 -0.016 0.000 0.801 33 D CB -1.331 39.462 40.800 -0.012 0.000 1.097 33 D HN 1.187 nan 8.370 nan 0.000 0.431 34 G N 0.139 108.927 108.800 -0.020 0.000 2.212 34 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.267 34 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.267 34 G C 0.426 175.318 174.900 -0.013 0.000 1.002 34 G CA 0.859 45.949 45.100 -0.017 0.000 0.729 34 G HN 0.500 nan 8.290 nan 0.000 0.517 35 K N 0.304 120.695 120.400 -0.014 0.000 2.737 35 K HA 0.187 4.507 4.320 -0.000 0.000 0.251 35 K C 1.643 178.237 176.600 -0.010 0.000 1.280 35 K CA 0.013 56.295 56.287 -0.009 0.000 1.219 35 K CB 0.276 32.771 32.500 -0.008 0.000 1.587 35 K HN 0.340 nan 8.250 nan 0.000 0.279 36 K N 1.182 121.577 120.400 -0.009 0.000 2.360 36 K HA -0.206 4.114 4.320 -0.000 0.000 0.201 36 K C 1.245 177.850 176.600 0.009 0.000 1.046 36 K CA 1.113 57.395 56.287 -0.009 0.000 0.940 36 K CB 0.070 32.568 32.500 -0.005 0.000 0.748 36 K HN 0.417 nan 8.250 nan 0.000 0.465 37 N N 0.165 118.877 118.700 0.019 0.000 2.132 37 N HA -0.145 4.595 4.740 -0.000 0.000 0.187 37 N C 1.840 177.373 175.510 0.038 0.000 1.038 37 N CA 0.701 53.775 53.050 0.039 0.000 0.846 37 N CB -0.035 38.473 38.487 0.036 0.000 1.012 37 N HN 0.066 nan 8.380 nan 0.000 0.429 38 L N 1.724 122.960 121.223 0.022 0.000 2.089 38 L HA -0.139 4.201 4.340 -0.000 0.000 0.213 38 L C 2.084 178.958 176.870 0.006 0.000 1.079 38 L CA 1.831 56.681 54.840 0.016 0.000 0.758 38 L CB -1.068 40.994 42.059 0.006 0.000 0.891 38 L HN 0.172 nan 8.230 nan 0.000 0.433 39 A N -0.393 122.420 122.820 -0.011 0.000 1.873 39 A HA -0.007 4.312 4.320 -0.000 0.000 0.215 39 A C 2.488 180.044 177.584 -0.046 0.000 1.186 39 A CA 1.957 53.969 52.037 -0.041 0.000 0.616 39 A CB -1.214 17.747 19.000 -0.065 0.000 0.823 39 A HN 0.626 nan 8.150 nan 0.000 0.442 40 A N -0.263 122.540 122.820 -0.028 0.000 1.877 40 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 40 A C 2.236 179.801 177.584 -0.031 0.000 1.186 40 A CA 1.526 53.523 52.037 -0.067 0.000 0.620 40 A CB -0.495 18.573 19.000 0.113 0.000 0.822 40 A HN 0.544 nan 8.150 nan 0.000 0.443 41 R N -0.434 120.127 120.500 0.103 0.000 2.113 41 R HA -0.155 4.184 4.340 -0.000 0.000 0.231 41 R C 2.067 178.412 176.300 0.076 0.000 1.129 41 R CA 1.928 58.115 56.100 0.144 0.000 0.915 41 R CB -0.755 29.601 30.300 0.093 0.000 0.837 41 R HN 0.567 nan 8.270 nan 0.000 0.430 42 I N 0.099 120.691 120.570 0.036 0.000 2.147 42 I HA -0.369 3.801 4.170 -0.000 0.000 0.245 42 I C 2.370 178.503 176.117 0.026 0.000 1.059 42 I CA 1.678 62.994 61.300 0.026 0.000 1.320 42 I CB -0.400 37.613 38.000 0.023 0.000 1.021 42 I HN 0.175 nan 8.210 nan 0.000 0.415 43 F N 0.565 120.423 119.950 -0.154 0.000 2.293 43 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 43 F C 2.173 177.859 175.800 -0.190 0.000 1.086 43 F CA 1.303 59.182 58.000 -0.202 0.000 1.375 43 F CB -0.414 38.378 39.000 -0.346 0.000 1.045 43 F HN 0.023 nan 8.300 nan 0.000 0.516 44 Y N -0.193 120.016 120.300 -0.152 0.000 2.269 44 Y HA -0.150 4.400 4.550 -0.000 0.000 0.294 44 Y C 2.444 178.235 175.900 -0.182 0.000 1.120 44 Y CA 0.558 58.535 58.100 -0.205 0.000 1.159 44 Y CB -0.408 38.047 38.460 -0.008 0.000 1.024 44 Y HN -0.062 nan 8.280 nan 0.000 0.532 45 D N 0.470 120.898 120.400 0.046 0.000 2.133 45 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 45 D C 2.213 178.472 176.300 -0.069 0.000 0.997 45 D CA 1.511 55.510 54.000 -0.002 0.000 0.840 45 D CB -0.292 40.509 40.800 0.002 0.000 0.947 45 D HN 0.377 nan 8.370 nan 0.000 0.452 46 A N 0.659 123.403 122.820 -0.126 0.000 1.877 46 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 46 A C 2.595 180.051 177.584 -0.213 0.000 1.186 46 A CA 1.341 53.280 52.037 -0.163 0.000 0.620 46 A CB -1.003 17.906 19.000 -0.152 0.000 0.822 46 A HN 0.352 nan 8.150 nan 0.000 0.443 47 C N -0.502 118.588 119.300 -0.350 0.000 2.410 47 C HA -0.067 4.393 4.460 -0.000 0.000 0.281 47 C C 2.559 177.491 174.990 -0.096 0.000 1.318 47 C CA 1.331 60.180 59.018 -0.282 0.000 1.776 47 C CB -1.028 26.517 27.740 -0.326 0.000 1.942 47 C HN 0.569 nan 8.230 nan 0.000 0.508 48 K N 0.108 120.468 120.400 -0.067 0.000 2.418 48 K HA 0.157 4.477 4.320 -0.000 0.000 0.195 48 K C 1.458 178.040 176.600 -0.029 0.000 1.035 48 K CA 0.719 56.989 56.287 -0.028 0.000 1.003 48 K CB 0.007 32.498 32.500 -0.016 0.000 0.793 48 K HN 0.543 nan 8.250 nan 0.000 0.494 49 I N 0.646 121.186 120.570 -0.050 0.000 3.030 49 I HA -0.094 4.075 4.170 -0.000 0.000 0.270 49 I C 1.788 177.896 176.117 -0.016 0.000 1.211 49 I CA 0.723 61.998 61.300 -0.043 0.000 1.479 49 I CB 0.082 38.027 38.000 -0.091 0.000 1.105 49 I HN 0.073 nan 8.210 nan 0.000 0.447 50 I N 0.064 120.620 120.570 -0.024 0.000 3.059 50 I HA -0.138 4.032 4.170 -0.000 0.000 0.270 50 I C 2.410 178.536 176.117 0.016 0.000 1.238 50 I CA 0.511 61.813 61.300 0.004 0.000 1.478 50 I CB -0.188 37.805 38.000 -0.011 0.000 1.097 50 I HN 0.257 nan 8.210 nan 0.000 0.455 51 Q N 0.898 120.702 119.800 0.008 0.000 2.062 51 Q HA -0.082 4.258 4.340 -0.000 0.000 0.196 51 Q C 1.852 177.861 176.000 0.016 0.000 0.967 51 Q CA 1.254 57.066 55.803 0.016 0.000 0.832 51 Q CB 0.043 28.788 28.738 0.012 0.000 0.899 51 Q HN 0.548 nan 8.270 nan 0.000 0.442 52 E N 0.913 121.121 120.200 0.014 0.000 1.987 52 E HA -0.144 4.206 4.350 -0.000 0.000 0.200 52 E C 1.745 178.361 176.600 0.026 0.000 0.990 52 E CA 0.828 57.239 56.400 0.017 0.000 0.859 52 E CB -0.115 29.594 29.700 0.015 0.000 0.805 52 E HN 0.184 nan 8.360 nan 0.000 0.499 53 K N 0.252 120.675 120.400 0.039 0.000 2.520 53 K HA -0.062 4.258 4.320 -0.000 0.000 0.197 53 K C 0.056 176.681 176.600 0.043 0.000 1.044 53 K CA 0.714 57.032 56.287 0.051 0.000 0.938 53 K CB -0.056 32.498 32.500 0.090 0.000 0.767 53 K HN 0.061 nan 8.250 nan 0.000 0.481 54 T N -0.669 113.907 114.554 0.037 0.000 3.011 54 T HA 0.205 4.555 4.350 -0.000 0.000 0.303 54 T C 0.653 175.369 174.700 0.027 0.000 0.997 54 T CA -0.749 61.371 62.100 0.033 0.000 1.007 54 T CB 1.854 70.746 68.868 0.039 0.000 1.017 54 T HN 0.173 nan 8.240 nan 0.000 0.443 55 G N 2.156 110.970 108.800 0.023 0.000 2.807 55 G HA2 0.009 3.969 3.960 -0.000 0.000 0.207 55 G HA3 0.009 3.969 3.960 -0.000 0.000 0.207 55 G C 0.399 175.313 174.900 0.024 0.000 1.151 55 G CA 0.314 45.427 45.100 0.021 0.000 0.800 55 G HN 0.617 nan 8.290 nan 0.000 0.523 56 Q N 0.120 119.937 119.800 0.029 0.000 2.193 56 Q HA 0.327 4.667 4.340 -0.000 0.000 0.246 56 Q C -0.569 175.458 176.000 0.045 0.000 0.959 56 Q CA -0.562 55.262 55.803 0.035 0.000 0.904 56 Q CB 1.354 30.113 28.738 0.036 0.000 1.238 56 Q HN 0.346 nan 8.270 nan 0.000 0.469 57 E N 2.875 123.109 120.200 0.056 0.000 2.366 57 E HA -0.028 4.322 4.350 -0.000 0.000 0.266 57 E C -1.560 175.097 176.600 0.096 0.000 1.015 57 E CA -1.347 55.102 56.400 0.082 0.000 0.906 57 E CB 0.465 30.222 29.700 0.096 0.000 0.979 57 E HN 0.399 nan 8.360 nan 0.000 0.443 58 P HA -0.255 nan 4.420 nan 0.000 0.215 58 P C 1.525 178.872 177.300 0.079 0.000 1.163 58 P CA 1.040 64.177 63.100 0.062 0.000 0.894 58 P CB 0.157 31.872 31.700 0.025 0.000 0.791 59 L N 0.495 121.791 121.223 0.120 0.000 2.103 59 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 59 L C 2.574 179.541 176.870 0.162 0.000 1.080 59 L CA 2.138 57.039 54.840 0.102 0.000 0.764 59 L CB -1.341 40.868 42.059 0.250 0.000 0.890 59 L HN -0.083 nan 8.230 nan 0.000 0.435 60 K N -1.546 118.932 120.400 0.130 0.000 2.228 60 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 60 K C 1.829 178.471 176.600 0.069 0.000 1.051 60 K CA 1.090 57.431 56.287 0.090 0.000 0.960 60 K CB 0.092 32.635 32.500 0.071 0.000 0.743 60 K HN 0.311 nan 8.250 nan 0.000 0.458 61 V N 1.329 121.293 119.914 0.084 0.000 2.358 61 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 61 V C 2.018 178.158 176.094 0.076 0.000 1.047 61 V CA 1.675 64.015 62.300 0.067 0.000 1.035 61 V CB -0.636 31.228 31.823 0.068 0.000 0.658 61 V HN 0.311 nan 8.190 nan 0.000 0.452 62 F N 1.619 121.536 119.950 -0.056 0.000 2.026 62 F HA -0.206 4.321 4.527 -0.000 0.000 0.296 62 F C 2.460 178.199 175.800 -0.102 0.000 1.133 62 F CA 1.943 59.880 58.000 -0.105 0.000 1.188 62 F CB -0.557 38.380 39.000 -0.105 0.000 0.968 62 F HN -0.012 nan 8.300 nan 0.000 0.476 63 K N -0.351 119.922 120.400 -0.211 0.000 2.113 63 K HA -0.296 4.024 4.320 -0.000 0.000 0.208 63 K C 2.084 178.550 176.600 -0.223 0.000 1.047 63 K CA 1.794 57.901 56.287 -0.299 0.000 0.928 63 K CB -0.470 31.979 32.500 -0.085 0.000 0.716 63 K HN 0.345 nan 8.250 nan 0.000 0.446 64 Q N 1.123 120.852 119.800 -0.118 0.000 2.061 64 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 64 Q C 1.883 177.820 176.000 -0.104 0.000 0.984 64 Q CA 2.028 57.784 55.803 -0.079 0.000 0.846 64 Q CB -0.377 28.343 28.738 -0.031 0.000 0.902 64 Q HN 0.294 nan 8.270 nan 0.000 0.421 65 A N -0.251 122.491 122.820 -0.131 0.000 1.842 65 A HA -0.217 4.102 4.320 -0.000 0.000 0.217 65 A C 2.290 179.781 177.584 -0.155 0.000 1.206 65 A CA 2.213 54.180 52.037 -0.118 0.000 0.630 65 A CB -1.365 17.566 19.000 -0.114 0.000 0.839 65 A HN 0.289 nan 8.150 nan 0.000 0.447 66 V N 0.417 120.143 119.914 -0.313 0.000 2.277 66 V HA -0.385 3.735 4.120 -0.000 0.000 0.255 66 V C 2.647 178.656 176.094 -0.143 0.000 1.074 66 V CA 2.914 65.049 62.300 -0.275 0.000 1.058 66 V CB -1.033 30.525 31.823 -0.442 0.000 0.656 66 V HN 0.799 nan 8.190 nan 0.000 0.449 67 E N 1.094 121.211 120.200 -0.138 0.000 2.049 67 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 67 E C 1.899 178.478 176.600 -0.034 0.000 1.007 67 E CA 2.136 58.489 56.400 -0.077 0.000 0.809 67 E CB -0.471 29.188 29.700 -0.069 0.000 0.749 67 E HN 0.683 nan 8.360 nan 0.000 0.450 68 N N -0.444 118.241 118.700 -0.026 0.000 2.381 68 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 68 N C 1.343 176.877 175.510 0.039 0.000 1.025 68 N CA 1.021 54.073 53.050 0.004 0.000 0.888 68 N CB 0.161 38.649 38.487 0.001 0.000 0.965 68 N HN 0.117 nan 8.380 nan 0.000 0.438 69 V N 0.766 120.713 119.914 0.055 0.000 3.649 69 V HA 0.030 4.150 4.120 -0.000 0.000 0.275 69 V C 0.578 176.800 176.094 0.214 0.000 1.281 69 V CA 0.397 62.791 62.300 0.156 0.000 1.143 69 V CB -0.278 31.648 31.823 0.171 0.000 0.892 69 V HN 0.123 nan 8.190 nan 0.000 0.441 70 K N 3.129 123.583 120.400 0.090 0.000 2.316 70 K HA 0.252 4.571 4.320 -0.000 0.000 0.289 70 K C -2.445 174.217 176.600 0.102 0.000 1.070 70 K CA -1.495 54.821 56.287 0.049 0.000 0.928 70 K CB 0.813 33.301 32.500 -0.019 0.000 1.039 70 K HN 0.178 nan 8.250 nan 0.000 0.480 71 P HA 0.066 nan 4.420 nan 0.000 0.279 71 P C -0.589 176.750 177.300 0.065 0.000 1.239 71 P CA -0.307 62.896 63.100 0.171 0.000 0.789 71 P CB 1.000 32.889 31.700 0.314 0.000 0.933 72 R N 1.514 122.042 120.500 0.047 0.000 2.308 72 R HA 0.351 4.690 4.340 -0.000 0.000 0.202 72 R C 0.448 176.754 176.300 0.010 0.000 0.898 72 R CA 0.065 56.175 56.100 0.017 0.000 1.046 72 R CB 0.242 30.549 30.300 0.011 0.000 1.026 72 R HN 0.310 nan 8.270 nan 0.000 0.512 73 M N 1.771 121.385 119.600 0.022 0.000 2.433 73 M HA 0.317 4.796 4.480 -0.000 0.000 0.290 73 M C -1.334 174.979 176.300 0.023 0.000 1.173 73 M CA -0.640 54.666 55.300 0.009 0.000 0.905 73 M CB 2.562 35.168 32.600 0.009 0.000 1.692 73 M HN 0.221 nan 8.290 nan 0.000 0.462 74 E N 1.309 121.508 120.200 -0.002 0.000 2.413 74 E HA 0.727 5.077 4.350 -0.000 0.000 0.277 74 E C -1.819 174.763 176.600 -0.030 0.000 0.958 74 E CA -0.913 55.492 56.400 0.009 0.000 0.779 74 E CB 2.314 32.024 29.700 0.018 0.000 1.278 74 E HN 0.335 nan 8.360 nan 0.000 0.456 75 V N 1.819 121.723 119.914 -0.017 0.000 2.439 75 V HA 0.446 4.566 4.120 -0.000 0.000 0.282 75 V C -0.159 175.896 176.094 -0.066 0.000 1.039 75 V CA -0.468 61.814 62.300 -0.030 0.000 0.913 75 V CB 1.171 32.996 31.823 0.005 0.000 0.983 75 V HN 0.574 nan 8.190 nan 0.000 0.460 76 R N 2.758 123.180 120.500 -0.131 0.000 2.480 76 R HA 0.468 4.808 4.340 -0.000 0.000 0.306 76 R C -0.074 176.230 176.300 0.007 0.000 0.958 76 R CA -0.322 55.668 56.100 -0.183 0.000 0.861 76 R CB 1.970 31.901 30.300 -0.614 0.000 1.171 76 R HN 0.747 nan 8.270 nan 0.000 0.445 77 S N 1.908 117.670 115.700 0.105 0.000 2.587 77 S HA 0.222 4.692 4.470 -0.000 0.000 0.260 77 S C -0.134 174.683 174.600 0.362 0.000 1.353 77 S CA 0.106 58.413 58.200 0.178 0.000 0.995 77 S CB 0.528 63.798 63.200 0.117 0.000 0.912 77 S HN 0.637 nan 8.310 nan 0.000 0.568 78 R N 1.281 121.924 120.500 0.237 0.000 2.907 78 R HA 0.183 4.523 4.340 -0.000 0.000 0.246 78 R C -1.635 174.654 176.300 -0.018 0.000 1.082 78 R CA -0.611 55.583 56.100 0.157 0.000 1.003 78 R CB 0.633 31.106 30.300 0.287 0.000 1.261 78 R HN 0.677 nan 8.270 nan 0.000 0.474 79 R N 2.872 123.306 120.500 -0.110 0.000 2.216 79 R HA 0.379 4.719 4.340 -0.000 0.000 0.332 79 R C -0.873 175.271 176.300 -0.261 0.000 1.056 79 R CA -0.489 55.503 56.100 -0.180 0.000 0.901 79 R CB 1.575 31.787 30.300 -0.147 0.000 1.039 79 R HN 0.238 nan 8.270 nan 0.000 0.456 80 V N 1.747 121.434 119.914 -0.379 0.000 2.488 80 V HA 0.278 4.398 4.120 -0.000 0.000 0.293 80 V C 0.419 176.261 176.094 -0.420 0.000 1.027 80 V CA -0.861 61.175 62.300 -0.439 0.000 0.862 80 V CB 1.698 33.152 31.823 -0.614 0.000 1.008 80 V HN 1.040 nan 8.190 nan 0.000 0.428 81 G N 3.925 112.568 108.800 -0.262 0.000 2.220 81 G HA2 0.179 4.138 3.960 -0.000 0.000 0.248 81 G HA3 0.179 4.138 3.960 -0.000 0.000 0.248 81 G C 1.141 175.926 174.900 -0.191 0.000 0.791 81 G CA 0.993 45.989 45.100 -0.173 0.000 1.197 81 G HN 2.204 nan 8.290 nan 0.000 0.336 82 G N 1.402 110.104 108.800 -0.164 0.000 3.031 82 G HA2 0.141 4.101 3.960 -0.000 0.000 0.289 82 G HA3 0.141 4.101 3.960 -0.000 0.000 0.289 82 G C 1.356 176.142 174.900 -0.189 0.000 1.393 82 G CA 1.958 46.976 45.100 -0.136 0.000 1.010 82 G HN 2.497 nan 8.290 nan 0.000 0.579 83 A N 0.676 123.358 122.820 -0.230 0.000 2.475 83 A HA 0.456 4.776 4.320 -0.000 0.000 0.239 83 A C 0.516 177.878 177.584 -0.370 0.000 1.087 83 A CA 0.950 52.847 52.037 -0.234 0.000 0.779 83 A CB -0.027 18.921 19.000 -0.088 0.000 1.036 83 A HN 0.896 nan 8.150 nan 0.000 0.506 84 N N 1.030 119.626 118.700 -0.173 0.000 2.955 84 N HA 0.222 4.962 4.740 -0.000 0.000 0.242 84 N C -1.342 174.180 175.510 0.021 0.000 1.123 84 N CA 0.209 53.194 53.050 -0.109 0.000 0.949 84 N CB 0.308 38.774 38.487 -0.035 0.000 1.214 84 N HN 0.605 nan 8.380 nan 0.000 0.504 85 Y N 0.639 120.903 120.300 -0.059 0.000 2.526 85 Y HA -0.001 4.549 4.550 -0.000 0.000 0.330 85 Y C 1.156 177.012 175.900 -0.074 0.000 1.156 85 Y CA -0.658 57.339 58.100 -0.172 0.000 1.419 85 Y CB 0.845 39.265 38.460 -0.067 0.000 1.250 85 Y HN 0.103 nan 8.280 nan 0.000 0.540 86 Q N 3.708 123.510 119.800 0.004 0.000 2.402 86 Q HA 0.145 4.485 4.340 -0.000 0.000 0.238 86 Q C -0.542 175.513 176.000 0.093 0.000 1.126 86 Q CA -0.236 55.594 55.803 0.045 0.000 0.904 86 Q CB 0.621 29.358 28.738 -0.002 0.000 1.357 86 Q HN 0.439 nan 8.270 nan 0.000 0.491 87 V N 6.418 126.443 119.914 0.184 0.000 2.508 87 V HA 0.166 4.286 4.120 -0.000 0.000 0.281 87 V C -1.746 174.388 176.094 0.067 0.000 1.041 87 V CA -1.193 61.230 62.300 0.205 0.000 1.016 87 V CB 0.896 32.931 31.823 0.355 0.000 0.984 87 V HN 0.539 nan 8.190 nan 0.000 0.478 88 P HA 0.454 nan 4.420 nan 0.000 0.285 88 P C -0.938 176.356 177.300 -0.010 0.000 1.259 88 P CA -0.331 62.781 63.100 0.020 0.000 0.794 88 P CB 1.339 33.067 31.700 0.047 0.000 0.940 89 M N -0.514 119.053 119.600 -0.055 0.000 2.732 89 M HA 0.453 4.933 4.480 -0.000 0.000 0.272 89 M C -0.638 175.621 176.300 -0.068 0.000 1.203 89 M CA -1.033 54.225 55.300 -0.070 0.000 0.841 89 M CB 1.826 34.336 32.600 -0.150 0.000 1.685 89 M HN 0.093 nan 8.290 nan 0.000 0.492 90 E N 0.660 120.830 120.200 -0.051 0.000 2.478 90 E HA 0.346 4.696 4.350 -0.000 0.000 0.262 90 E C -0.897 175.668 176.600 -0.059 0.000 1.243 90 E CA -0.298 56.078 56.400 -0.040 0.000 1.039 90 E CB 0.622 30.306 29.700 -0.026 0.000 0.983 90 E HN 0.400 nan 8.360 nan 0.000 0.479 91 V N 1.330 121.216 119.914 -0.046 0.000 2.577 91 V HA 0.126 4.246 4.120 -0.000 0.000 0.303 91 V C 0.002 176.065 176.094 -0.051 0.000 1.042 91 V CA -0.843 61.423 62.300 -0.057 0.000 0.872 91 V CB 1.673 33.466 31.823 -0.050 0.000 0.998 91 V HN 0.824 nan 8.190 nan 0.000 0.423 92 S N 6.366 122.033 115.700 -0.055 0.000 2.569 92 S HA 0.153 4.623 4.470 -0.000 0.000 0.274 92 S C -0.923 173.649 174.600 -0.047 0.000 1.353 92 S CA -0.091 58.083 58.200 -0.043 0.000 1.023 92 S CB 0.752 63.927 63.200 -0.041 0.000 0.876 92 S HN 0.680 nan 8.310 nan 0.000 0.540 93 P HA -0.153 nan 4.420 nan 0.000 0.217 93 P C 1.528 178.798 177.300 -0.051 0.000 1.150 93 P CA 1.082 64.158 63.100 -0.041 0.000 0.832 93 P CB 0.016 31.699 31.700 -0.029 0.000 0.787 94 R N 1.143 121.615 120.500 -0.047 0.000 2.080 94 R HA -0.104 4.236 4.340 -0.000 0.000 0.236 94 R C 2.619 178.874 176.300 -0.075 0.000 1.137 94 R CA 1.900 57.969 56.100 -0.052 0.000 0.943 94 R CB -1.539 28.737 30.300 -0.040 0.000 0.846 94 R HN -0.027 nan 8.270 nan 0.000 0.431 95 R N -0.014 120.437 120.500 -0.082 0.000 2.120 95 R HA -0.120 4.219 4.340 -0.000 0.000 0.234 95 R C 2.300 178.504 176.300 -0.160 0.000 1.123 95 R CA 1.801 57.832 56.100 -0.114 0.000 0.975 95 R CB -0.129 30.110 30.300 -0.102 0.000 0.866 95 R HN 0.454 nan 8.270 nan 0.000 0.446 96 Q N -0.001 119.720 119.800 -0.132 0.000 2.061 96 Q HA -0.278 4.061 4.340 -0.000 0.000 0.204 96 Q C 2.149 178.042 176.000 -0.179 0.000 0.984 96 Q CA 2.164 57.878 55.803 -0.149 0.000 0.846 96 Q CB -0.064 28.620 28.738 -0.091 0.000 0.902 96 Q HN 0.446 nan 8.270 nan 0.000 0.421 97 Q N -0.036 119.683 119.800 -0.135 0.000 1.993 97 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 97 Q C 2.144 178.050 176.000 -0.157 0.000 0.984 97 Q CA 1.930 57.659 55.803 -0.125 0.000 0.837 97 Q CB -0.012 28.676 28.738 -0.083 0.000 0.902 97 Q HN 0.245 nan 8.270 nan 0.000 0.423 98 S N 0.914 116.520 115.700 -0.155 0.000 2.381 98 S HA -0.234 4.236 4.470 -0.000 0.000 0.230 98 S C 1.893 176.321 174.600 -0.287 0.000 1.052 98 S CA 1.685 59.782 58.200 -0.172 0.000 1.068 98 S CB -0.470 62.639 63.200 -0.152 0.000 0.918 98 S HN 0.353 nan 8.310 nan 0.000 0.448 99 L N 0.884 121.839 121.223 -0.446 0.000 2.044 99 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 99 L C 2.849 179.178 176.870 -0.901 0.000 1.075 99 L CA 1.079 55.375 54.840 -0.907 0.000 0.747 99 L CB -0.825 40.528 42.059 -1.177 0.000 0.903 99 L HN 0.338 nan 8.230 nan 0.000 0.435 100 A N 0.650 123.184 122.820 -0.477 0.000 1.859 100 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 100 A C 2.248 179.828 177.584 -0.007 0.000 1.198 100 A CA 1.796 53.745 52.037 -0.147 0.000 0.629 100 A CB -0.961 17.980 19.000 -0.098 0.000 0.830 100 A HN 0.344 nan 8.150 nan 0.000 0.446 101 L N -1.170 120.048 121.223 -0.008 0.000 1.989 101 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 101 L C 2.843 179.776 176.870 0.105 0.000 1.071 101 L CA 2.041 56.979 54.840 0.164 0.000 0.749 101 L CB -0.688 41.461 42.059 0.151 0.000 0.890 101 L HN 0.515 nan 8.230 nan 0.000 0.431 102 R N -0.244 120.230 120.500 -0.043 0.000 2.094 102 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 102 R C 2.304 178.680 176.300 0.128 0.000 1.137 102 R CA 2.124 58.204 56.100 -0.034 0.000 0.943 102 R CB -0.331 29.888 30.300 -0.135 0.000 0.850 102 R HN 0.315 nan 8.270 nan 0.000 0.433 103 W N 1.102 122.423 121.300 0.036 0.000 2.338 103 W HA -0.165 4.495 4.660 -0.000 0.000 0.304 103 W C 2.134 178.695 176.519 0.069 0.000 1.212 103 W CA 0.754 58.122 57.345 0.038 0.000 1.264 103 W CB -1.055 28.421 29.460 0.027 0.000 1.142 103 W HN 0.190 nan 8.180 nan 0.000 0.512 104 L N -0.423 121.009 121.223 0.348 0.000 1.955 104 L HA -0.280 4.059 4.340 -0.000 0.000 0.213 104 L C 2.358 179.392 176.870 0.273 0.000 1.072 104 L CA 1.584 56.620 54.840 0.327 0.000 0.755 104 L CB -1.629 40.706 42.059 0.459 0.000 0.888 104 L HN -0.241 nan 8.230 nan 0.000 0.432 105 V N -0.380 119.657 119.914 0.205 0.000 2.324 105 V HA -0.351 3.769 4.120 -0.000 0.000 0.250 105 V C 2.503 178.638 176.094 0.068 0.000 1.060 105 V CA 1.902 64.229 62.300 0.045 0.000 1.042 105 V CB -0.778 30.959 31.823 -0.142 0.000 0.650 105 V HN 0.519 nan 8.190 nan 0.000 0.450 106 Q N -0.106 119.756 119.800 0.103 0.000 2.020 106 Q HA -0.164 4.175 4.340 -0.000 0.000 0.202 106 Q C 2.489 178.539 176.000 0.083 0.000 0.982 106 Q CA 1.820 57.680 55.803 0.094 0.000 0.838 106 Q CB -0.451 28.369 28.738 0.138 0.000 0.899 106 Q HN 0.667 nan 8.270 nan 0.000 0.423 107 A N 1.133 124.014 122.820 0.102 0.000 1.933 107 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 107 A C 2.304 179.937 177.584 0.082 0.000 1.175 107 A CA 1.507 53.589 52.037 0.074 0.000 0.628 107 A CB -0.723 18.322 19.000 0.075 0.000 0.814 107 A HN 0.399 nan 8.150 nan 0.000 0.444 108 A N 0.321 123.208 122.820 0.111 0.000 1.902 108 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 108 A C 1.754 179.385 177.584 0.078 0.000 1.181 108 A CA 1.580 53.686 52.037 0.114 0.000 0.623 108 A CB -0.550 18.542 19.000 0.154 0.000 0.818 108 A HN 0.544 nan 8.150 nan 0.000 0.443 109 N N -0.359 118.377 118.700 0.060 0.000 2.449 109 N HA -0.022 4.718 4.740 -0.000 0.000 0.191 109 N C 0.976 176.508 175.510 0.036 0.000 1.161 109 N CA 0.334 53.407 53.050 0.039 0.000 0.863 109 N CB 0.201 38.702 38.487 0.024 0.000 0.980 109 N HN 0.467 nan 8.380 nan 0.000 0.458 110 Q N 0.091 119.916 119.800 0.042 0.000 2.352 110 Q HA 0.167 4.507 4.340 -0.000 0.000 0.212 110 Q C 0.524 176.544 176.000 0.034 0.000 0.888 110 Q CA 0.073 55.895 55.803 0.032 0.000 0.934 110 Q CB 0.750 29.504 28.738 0.027 0.000 1.093 110 Q HN 0.334 nan 8.270 nan 0.000 0.523 111 R N 1.113 121.641 120.500 0.047 0.000 2.726 111 R HA 0.049 4.388 4.340 -0.000 0.000 0.272 111 R C -1.249 175.078 176.300 0.045 0.000 1.097 111 R CA -0.963 55.169 56.100 0.052 0.000 1.198 111 R CB -0.013 30.334 30.300 0.078 0.000 1.114 111 R HN -0.005 nan 8.270 nan 0.000 0.550 112 P HA -0.068 nan 4.420 nan 0.000 0.214 112 P C -0.662 176.665 177.300 0.046 0.000 1.152 112 P CA 0.604 63.728 63.100 0.039 0.000 0.874 112 P CB -0.075 31.645 31.700 0.033 0.000 0.782 113 E N 2.036 122.275 120.200 0.066 0.000 3.197 113 E HA -0.171 4.179 4.350 -0.000 0.000 0.251 113 E C 0.691 177.316 176.600 0.041 0.000 0.912 113 E CA 0.415 56.855 56.400 0.066 0.000 0.960 113 E CB 0.118 29.881 29.700 0.105 0.000 0.897 113 E HN 0.280 nan 8.360 nan 0.000 0.550 114 R N 2.558 123.077 120.500 0.031 0.000 2.154 114 R HA -0.146 4.194 4.340 -0.000 0.000 0.248 114 R C 0.794 177.103 176.300 0.015 0.000 1.155 114 R CA 1.230 57.342 56.100 0.021 0.000 0.979 114 R CB -0.279 30.031 30.300 0.018 0.000 0.869 114 R HN 0.399 nan 8.270 nan 0.000 0.452 115 R N 0.583 121.090 120.500 0.011 0.000 2.234 115 R HA 0.191 4.531 4.340 -0.000 0.000 0.324 115 R C 1.026 177.325 176.300 -0.002 0.000 1.054 115 R CA -0.110 55.991 56.100 0.000 0.000 0.912 115 R CB 1.199 31.493 30.300 -0.010 0.000 1.030 115 R HN 0.142 nan 8.270 nan 0.000 0.455 116 A N 3.732 126.553 122.820 0.002 0.000 1.869 116 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 116 A C 2.167 179.754 177.584 0.004 0.000 1.203 116 A CA 2.260 54.300 52.037 0.007 0.000 0.638 116 A CB -0.746 18.257 19.000 0.005 0.000 0.831 116 A HN 0.844 nan 8.150 nan 0.000 0.450 117 A N -1.045 121.771 122.820 -0.006 0.000 2.032 117 A HA -0.011 4.308 4.320 -0.000 0.000 0.221 117 A C 2.214 179.765 177.584 -0.055 0.000 1.165 117 A CA 2.006 54.033 52.037 -0.016 0.000 0.645 117 A CB -0.811 18.176 19.000 -0.022 0.000 0.807 117 A HN 0.462 nan 8.150 nan 0.000 0.453 118 V N -0.402 119.461 119.914 -0.085 0.000 2.346 118 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 118 V C 2.505 178.500 176.094 -0.166 0.000 1.037 118 V CA 1.850 64.026 62.300 -0.207 0.000 1.029 118 V CB -0.789 30.911 31.823 -0.205 0.000 0.663 118 V HN 0.521 nan 8.190 nan 0.000 0.454 119 R N -0.133 120.348 120.500 -0.031 0.000 2.133 119 R HA -0.180 4.160 4.340 -0.000 0.000 0.247 119 R C 2.201 178.551 176.300 0.084 0.000 1.151 119 R CA 1.859 57.989 56.100 0.051 0.000 0.971 119 R CB -0.508 29.828 30.300 0.059 0.000 0.866 119 R HN 0.466 nan 8.270 nan 0.000 0.447 120 I N 0.144 120.763 120.570 0.082 0.000 2.286 120 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 120 I C 2.650 178.843 176.117 0.127 0.000 1.104 120 I CA 0.980 62.383 61.300 0.171 0.000 1.397 120 I CB -0.505 37.633 38.000 0.229 0.000 1.072 120 I HN 0.182 nan 8.210 nan 0.000 0.417 121 A N 0.646 123.473 122.820 0.011 0.000 1.851 121 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 121 A C 2.113 179.734 177.584 0.062 0.000 1.195 121 A CA 1.957 53.974 52.037 -0.035 0.000 0.622 121 A CB -1.376 17.521 19.000 -0.172 0.000 0.831 121 A HN 0.471 nan 8.150 nan 0.000 0.444 122 H N -1.764 117.335 119.070 0.050 0.000 2.387 122 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 122 H C 2.256 177.617 175.328 0.056 0.000 1.090 122 H CA 1.154 57.228 56.048 0.044 0.000 1.332 122 H CB 0.145 29.929 29.762 0.037 0.000 1.386 122 H HN 0.579 nan 8.280 nan 0.000 0.516 123 E N 1.293 121.612 120.200 0.200 0.000 2.051 123 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 123 E C 2.165 178.848 176.600 0.139 0.000 0.991 123 E CA 0.820 57.314 56.400 0.157 0.000 0.799 123 E CB -0.348 29.454 29.700 0.170 0.000 0.748 123 E HN 0.387 nan 8.360 nan 0.000 0.449 124 L N -0.291 121.022 121.223 0.149 0.000 1.990 124 L HA -0.274 4.065 4.340 -0.000 0.000 0.213 124 L C 2.698 179.620 176.870 0.087 0.000 1.072 124 L CA 1.833 56.745 54.840 0.119 0.000 0.755 124 L CB -0.450 41.689 42.059 0.133 0.000 0.889 124 L HN 0.307 nan 8.230 nan 0.000 0.432 125 M N -0.681 118.977 119.600 0.095 0.000 2.065 125 M HA -0.276 4.204 4.480 -0.000 0.000 0.259 125 M C 1.885 178.218 176.300 0.055 0.000 1.071 125 M CA 1.986 57.331 55.300 0.075 0.000 1.109 125 M CB -0.715 31.942 32.600 0.094 0.000 1.313 125 M HN 0.165 nan 8.290 nan 0.000 0.408 126 D N 0.549 120.985 120.400 0.060 0.000 2.149 126 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 126 D C 1.938 178.258 176.300 0.033 0.000 1.001 126 D CA 1.881 55.904 54.000 0.037 0.000 0.849 126 D CB -0.207 40.618 40.800 0.041 0.000 0.939 126 D HN 0.398 nan 8.370 nan 0.000 0.449 127 A N 0.571 123.417 122.820 0.044 0.000 1.908 127 A HA -0.072 4.247 4.320 -0.000 0.000 0.218 127 A C 2.291 179.884 177.584 0.016 0.000 1.181 127 A CA 2.338 54.395 52.037 0.033 0.000 0.627 127 A CB -0.950 18.076 19.000 0.043 0.000 0.818 127 A HN 0.251 nan 8.150 nan 0.000 0.445 128 A N -0.386 122.444 122.820 0.016 0.000 1.883 128 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 128 A C 1.887 179.475 177.584 0.006 0.000 1.186 128 A CA 1.785 53.825 52.037 0.006 0.000 0.624 128 A CB -0.493 18.516 19.000 0.015 0.000 0.822 128 A HN 0.446 nan 8.150 nan 0.000 0.444 129 E N -1.446 118.761 120.200 0.011 0.000 2.265 129 E HA 0.011 4.361 4.350 -0.000 0.000 0.196 129 E C 1.397 177.999 176.600 0.003 0.000 0.996 129 E CA 0.988 57.392 56.400 0.007 0.000 0.832 129 E CB -0.346 29.358 29.700 0.006 0.000 0.756 129 E HN 0.934 nan 8.360 nan 0.000 0.491 130 G N 1.332 110.135 108.800 0.005 0.000 2.168 130 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.197 130 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.197 130 G C 0.218 175.118 174.900 0.000 0.000 0.997 130 G CA 0.369 45.470 45.100 0.002 0.000 0.658 130 G HN 0.363 nan 8.290 nan 0.000 0.513 131 K N -0.373 120.028 120.400 0.003 0.000 2.316 131 K HA 0.861 5.181 4.320 -0.000 0.000 0.234 131 K C 0.435 177.039 176.600 0.006 0.000 1.054 131 K CA -0.636 55.651 56.287 -0.000 0.000 0.879 131 K CB 2.183 34.681 32.500 -0.003 0.000 1.252 131 K HN 1.726 nan 8.250 nan 0.000 0.471 132 G N -1.143 107.658 108.800 0.002 0.000 2.650 132 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.686 132 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.686 132 G C 0.542 175.442 174.900 -0.001 0.000 1.205 132 G CA -0.405 44.702 45.100 0.011 0.000 0.781 132 G HN 0.834 nan 8.290 nan 0.000 0.648 133 G N 0.212 109.013 108.800 0.002 0.000 2.485 133 G HA2 0.179 4.139 3.960 -0.000 0.000 0.221 133 G HA3 0.179 4.139 3.960 -0.000 0.000 0.221 133 G C 2.030 176.906 174.900 -0.040 0.000 1.115 133 G CA 2.876 47.963 45.100 -0.021 0.000 0.751 133 G HN 2.028 nan 8.290 nan 0.000 0.567 134 A N 0.284 123.112 122.820 0.012 0.000 1.835 134 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 134 A C 2.544 180.119 177.584 -0.015 0.000 1.199 134 A CA 1.870 53.933 52.037 0.043 0.000 0.615 134 A CB -0.857 18.216 19.000 0.123 0.000 0.838 134 A HN 0.301 nan 8.150 nan 0.000 0.444 135 V N 0.965 120.881 119.914 0.003 0.000 2.688 135 V HA -0.257 3.863 4.120 -0.000 0.000 0.256 135 V C 2.462 178.509 176.094 -0.078 0.000 1.084 135 V CA 2.219 64.510 62.300 -0.015 0.000 1.103 135 V CB -0.811 31.013 31.823 0.001 0.000 0.688 135 V HN 0.638 nan 8.190 nan 0.000 0.480 136 K N 0.976 121.316 120.400 -0.100 0.000 1.969 136 K HA -0.253 4.067 4.320 -0.000 0.000 0.216 136 K C 2.233 178.702 176.600 -0.218 0.000 1.048 136 K CA 2.005 58.216 56.287 -0.126 0.000 0.948 136 K CB -0.262 32.170 32.500 -0.113 0.000 0.726 136 K HN 0.401 nan 8.250 nan 0.000 0.442 137 K N 0.918 121.107 120.400 -0.350 0.000 2.077 137 K HA -0.236 4.084 4.320 -0.000 0.000 0.213 137 K C 2.313 178.505 176.600 -0.679 0.000 1.051 137 K CA 1.853 57.767 56.287 -0.622 0.000 0.929 137 K CB -0.281 31.571 32.500 -1.079 0.000 0.715 137 K HN 0.171 nan 8.250 nan 0.000 0.451 138 K N 1.842 121.904 120.400 -0.563 0.000 2.020 138 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 138 K C 1.715 178.259 176.600 -0.093 0.000 1.050 138 K CA 1.901 58.065 56.287 -0.205 0.000 0.929 138 K CB -0.086 32.467 32.500 0.088 0.000 0.714 138 K HN 0.296 nan 8.250 nan 0.000 0.443 139 E N 0.182 120.326 120.200 -0.093 0.000 2.208 139 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 139 E C 1.607 178.165 176.600 -0.070 0.000 0.988 139 E CA 1.088 57.455 56.400 -0.056 0.000 0.828 139 E CB -0.044 29.628 29.700 -0.046 0.000 0.763 139 E HN 0.390 nan 8.360 nan 0.000 0.478 140 D N 0.338 120.667 120.400 -0.119 0.000 2.144 140 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 140 D C 1.976 178.228 176.300 -0.080 0.000 0.978 140 D CA 0.624 54.560 54.000 -0.107 0.000 0.833 140 D CB -0.034 40.674 40.800 -0.152 0.000 0.961 140 D HN -0.043 nan 8.370 nan 0.000 0.470 141 V N 0.784 120.643 119.914 -0.092 0.000 2.237 141 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 141 V C 2.188 178.288 176.094 0.009 0.000 1.046 141 V CA 1.800 64.090 62.300 -0.016 0.000 1.007 141 V CB -0.509 31.355 31.823 0.069 0.000 0.638 141 V HN 0.182 nan 8.190 nan 0.000 0.445 142 E N -0.330 119.878 120.200 0.014 0.000 2.097 142 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 142 E C 2.453 179.056 176.600 0.004 0.000 1.000 142 E CA 1.444 57.854 56.400 0.016 0.000 0.804 142 E CB -0.201 29.508 29.700 0.016 0.000 0.740 142 E HN 0.491 nan 8.360 nan 0.000 0.454 143 R N -0.111 120.384 120.500 -0.008 0.000 2.083 143 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 143 R C 2.422 178.722 176.300 -0.001 0.000 1.137 143 R CA 1.299 57.395 56.100 -0.008 0.000 0.951 143 R CB -0.231 30.058 30.300 -0.019 0.000 0.851 143 R HN 0.200 nan 8.270 nan 0.000 0.434 144 M N 0.716 120.314 119.600 -0.003 0.000 2.082 144 M HA -0.104 4.376 4.480 -0.000 0.000 0.258 144 M C 1.315 177.626 176.300 0.019 0.000 1.069 144 M CA 1.322 56.626 55.300 0.006 0.000 1.102 144 M CB -0.905 31.697 32.600 0.003 0.000 1.336 144 M HN 0.125 nan 8.290 nan 0.000 0.404 145 A N -0.575 122.256 122.820 0.019 0.000 2.267 145 A HA 0.192 4.512 4.320 -0.000 0.000 0.271 145 A C 1.121 178.720 177.584 0.024 0.000 1.131 145 A CA -0.165 51.887 52.037 0.026 0.000 0.818 145 A CB 0.269 19.280 19.000 0.018 0.000 1.118 145 A HN 0.551 nan 8.150 nan 0.000 0.501 146 E N -2.793 117.422 120.200 0.026 0.000 3.680 146 E HA -0.297 4.053 4.350 -0.000 0.000 0.309 146 E C 0.702 177.312 176.600 0.016 0.000 0.793 146 E CA 1.433 57.843 56.400 0.015 0.000 1.083 146 E CB -1.505 28.199 29.700 0.008 0.000 1.548 146 E HN 1.137 nan 8.360 nan 0.000 0.456 147 A N -0.723 122.115 122.820 0.030 0.000 2.548 147 A HA 0.224 4.544 4.320 -0.000 0.000 0.236 147 A C 0.924 178.549 177.584 0.069 0.000 1.246 147 A CA -0.089 51.967 52.037 0.033 0.000 0.993 147 A CB 0.530 19.545 19.000 0.025 0.000 1.209 147 A HN 0.096 nan 8.150 nan 0.000 0.570 148 N N -0.316 118.441 118.700 0.096 0.000 2.305 148 N HA 0.090 4.830 4.740 -0.000 0.000 0.248 148 N C 0.638 176.262 175.510 0.191 0.000 1.290 148 N CA -0.200 52.976 53.050 0.209 0.000 0.873 148 N CB 0.488 39.072 38.487 0.162 0.000 1.261 148 N HN 0.306 nan 8.380 nan 0.000 0.504 149 R N 0.941 121.484 120.500 0.072 0.000 2.346 149 R HA 0.143 4.482 4.340 -0.000 0.000 0.208 149 R C 1.041 177.316 176.300 -0.041 0.000 1.052 149 R CA 0.171 56.287 56.100 0.027 0.000 1.116 149 R CB 0.068 30.369 30.300 0.003 0.000 1.003 149 R HN 0.147 nan 8.270 nan 0.000 0.482 150 A N -0.510 122.242 122.820 -0.115 0.000 1.956 150 A HA -0.016 4.304 4.320 -0.000 0.000 0.212 150 A C 0.873 178.223 177.584 -0.390 0.000 1.188 150 A CA 0.282 52.107 52.037 -0.354 0.000 0.675 150 A CB -0.073 18.564 19.000 -0.605 0.000 0.845 150 A HN 0.398 nan 8.150 nan 0.000 0.455 151 Y N 0.004 120.238 120.300 -0.110 0.000 2.477 151 Y HA 0.385 4.935 4.550 -0.000 0.000 0.303 151 Y C 2.061 177.835 175.900 -0.210 0.000 1.202 151 Y CA 0.017 57.963 58.100 -0.257 0.000 1.282 151 Y CB -0.525 37.865 38.460 -0.117 0.000 1.071 151 Y HN 0.296 nan 8.280 nan 0.000 0.510 152 A N 0.077 122.937 122.820 0.067 0.000 2.239 152 A HA -0.118 4.202 4.320 -0.000 0.000 0.209 152 A C 1.533 179.172 177.584 0.092 0.000 1.171 152 A CA 0.777 52.864 52.037 0.083 0.000 0.768 152 A CB -0.956 18.080 19.000 0.060 0.000 0.790 152 A HN 0.638 nan 8.150 nan 0.000 0.478 153 H N -2.856 116.115 119.070 -0.165 0.000 2.524 153 H HA 0.126 4.682 4.556 -0.000 0.000 0.280 153 H C -0.098 175.308 175.328 0.130 0.000 1.018 153 H CA -0.233 55.777 56.048 -0.063 0.000 1.165 153 H CB -0.898 28.796 29.762 -0.113 0.000 1.411 153 H HN 0.680 nan 8.280 nan 0.000 0.569 154 Y N 0.994 121.245 120.300 -0.081 0.000 2.751 154 Y HA 0.260 4.810 4.550 -0.000 0.000 0.289 154 Y C 1.169 177.152 175.900 0.139 0.000 1.110 154 Y CA -1.110 56.972 58.100 -0.031 0.000 1.251 154 Y CB 0.420 38.891 38.460 0.019 0.000 1.178 154 Y HN -0.045 nan 8.280 nan 0.000 0.540 155 R N 0.609 121.264 120.500 0.258 0.000 2.386 155 R HA -0.343 3.997 4.340 -0.000 0.000 0.252 155 R C 0.621 177.134 176.300 0.356 0.000 1.058 155 R CA 2.257 58.498 56.100 0.236 0.000 0.938 155 R CB -0.708 29.694 30.300 0.171 0.000 0.931 155 R HN 0.713 nan 8.270 nan 0.000 0.455 156 W N 0.000 121.346 121.300 0.077 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.377 57.345 0.053 0.000 1.226 156 W CB 0.000 29.495 29.460 0.058 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535