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 3kiu_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 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 R N -0.045 120.460 120.500 0.009 0.000 2.161 3 R HA 0.078 4.418 4.340 -0.000 0.000 0.213 3 R C 1.893 178.198 176.300 0.008 0.000 1.055 3 R CA 1.015 57.121 56.100 0.011 0.000 0.996 3 R CB -0.027 30.279 30.300 0.009 0.000 0.901 3 R HN 0.613 nan 8.270 nan 0.000 0.456 4 R N 0.877 121.380 120.500 0.005 0.000 2.053 4 R HA 0.039 4.379 4.340 -0.000 0.000 0.174 4 R C 0.391 176.693 176.300 0.003 0.000 0.971 4 R CA 0.596 56.699 56.100 0.004 0.000 1.242 4 R CB -0.197 30.104 30.300 0.002 0.000 0.679 4 R HN -0.094 nan 8.270 nan 0.000 0.567 5 R N 1.277 121.777 120.500 0.001 0.000 2.539 5 R HA 0.108 4.448 4.340 -0.000 0.000 0.275 5 R C 0.307 176.606 176.300 -0.002 0.000 1.077 5 R CA 0.075 56.175 56.100 -0.001 0.000 1.097 5 R CB 0.348 30.647 30.300 -0.002 0.000 1.018 5 R HN 0.209 nan 8.270 nan 0.000 0.483 6 R N 2.381 122.879 120.500 -0.003 0.000 4.902 6 R HA 0.175 4.515 4.340 -0.000 0.000 0.201 6 R C -0.288 176.006 176.300 -0.010 0.000 2.020 6 R CA 0.652 56.748 56.100 -0.007 0.000 1.674 6 R CB -0.948 29.347 30.300 -0.008 0.000 1.349 6 R HN 0.790 nan 8.270 nan 0.000 0.813 7 A N 0.759 123.574 122.820 -0.008 0.000 6.319 7 A HA -0.294 4.026 4.320 -0.000 0.000 0.281 7 A C -0.264 177.314 177.584 -0.011 0.000 2.002 7 A CA 1.070 53.100 52.037 -0.010 0.000 0.752 7 A CB -0.552 18.440 19.000 -0.014 0.000 1.139 7 A HN 0.647 nan 8.150 nan 0.000 0.391 8 E N -1.560 118.633 120.200 -0.012 0.000 2.216 8 E HA 0.546 4.896 4.350 -0.000 0.000 0.260 8 E C -0.645 175.947 176.600 -0.014 0.000 0.880 8 E CA -0.154 56.239 56.400 -0.012 0.000 0.765 8 E CB 1.498 31.192 29.700 -0.010 0.000 1.174 8 E HN 1.111 nan 8.360 nan 0.000 0.417 9 V N 5.821 125.726 119.914 -0.014 0.000 2.357 9 V HA 0.021 4.141 4.120 -0.000 0.000 0.239 9 V C 1.058 177.144 176.094 -0.014 0.000 1.168 9 V CA 0.211 62.501 62.300 -0.016 0.000 1.262 9 V CB -1.221 30.593 31.823 -0.015 0.000 1.314 9 V HN 0.572 nan 8.190 nan 0.000 0.486 10 R N 3.105 123.596 120.500 -0.016 0.000 2.587 10 R HA -0.033 4.307 4.340 -0.000 0.000 0.268 10 R C 0.133 176.426 176.300 -0.012 0.000 0.978 10 R CA 0.326 56.418 56.100 -0.014 0.000 1.097 10 R CB 0.279 30.569 30.300 -0.018 0.000 0.917 10 R HN 0.661 nan 8.270 nan 0.000 0.414 11 Q N 3.431 123.226 119.800 -0.008 0.000 2.322 11 Q HA 0.366 4.706 4.340 -0.000 0.000 0.265 11 Q C -1.342 174.656 176.000 -0.003 0.000 0.985 11 Q CA -0.470 55.331 55.803 -0.004 0.000 0.849 11 Q CB 1.536 30.273 28.738 -0.001 0.000 1.274 11 Q HN 0.635 nan 8.270 nan 0.000 0.449 12 L N 2.717 123.939 121.223 -0.001 0.000 2.325 12 L HA 0.465 4.805 4.340 -0.000 0.000 0.279 12 L C -0.206 176.670 176.870 0.009 0.000 1.054 12 L CA -0.563 54.277 54.840 0.000 0.000 0.804 12 L CB 1.590 43.648 42.059 -0.002 0.000 1.200 12 L HN 0.652 nan 8.230 nan 0.000 0.436 13 Q N 4.817 124.624 119.800 0.011 0.000 2.261 13 Q HA 0.330 4.670 4.340 -0.000 0.000 0.252 13 Q C -2.272 173.747 176.000 0.031 0.000 0.915 13 Q CA -1.635 54.180 55.803 0.020 0.000 0.915 13 Q CB 1.459 30.209 28.738 0.019 0.000 1.204 13 Q HN 0.351 nan 8.270 nan 0.000 0.421 14 P HA -0.137 nan 4.420 nan 0.000 0.272 14 P C -0.946 176.401 177.300 0.078 0.000 1.225 14 P CA 0.148 63.283 63.100 0.058 0.000 0.800 14 P CB 0.428 32.161 31.700 0.055 0.000 0.894 15 D N -0.130 120.338 120.400 0.113 0.000 2.304 15 D HA 0.081 4.721 4.640 -0.000 0.000 0.247 15 D C 0.635 177.040 176.300 0.175 0.000 1.089 15 D CA -0.019 54.084 54.000 0.171 0.000 0.910 15 D CB 0.380 41.332 40.800 0.252 0.000 1.199 15 D HN 0.191 nan 8.370 nan 0.000 0.426 16 L N 2.665 124.013 121.223 0.208 0.000 2.660 16 L HA 0.086 4.426 4.340 -0.000 0.000 0.238 16 L C 0.779 177.721 176.870 0.121 0.000 1.161 16 L CA -0.105 54.825 54.840 0.150 0.000 0.937 16 L CB 0.085 42.233 42.059 0.148 0.000 1.122 16 L HN 0.279 nan 8.230 nan 0.000 0.435 17 V N -3.207 116.816 119.914 0.181 0.000 3.071 17 V HA -0.011 4.109 4.120 -0.000 0.000 0.244 17 V C 0.597 176.665 176.094 -0.042 0.000 1.644 17 V CA 0.055 62.372 62.300 0.029 0.000 1.090 17 V CB 0.386 32.173 31.823 -0.059 0.000 0.981 17 V HN 0.168 nan 8.190 nan 0.000 0.422 18 Y N 0.813 121.163 120.300 0.082 0.000 2.527 18 Y HA 0.562 5.112 4.550 -0.000 0.000 0.247 18 Y C 1.821 177.757 175.900 0.059 0.000 1.138 18 Y CA -0.069 58.071 58.100 0.066 0.000 1.228 18 Y CB 0.568 39.083 38.460 0.090 0.000 1.252 18 Y HN 0.252 nan 8.280 nan 0.000 0.531 19 G N 1.830 110.752 108.800 0.204 0.000 2.412 19 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.297 19 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.297 19 G C -0.456 174.517 174.900 0.123 0.000 0.965 19 G CA 0.895 46.073 45.100 0.130 0.000 1.134 19 G HN 0.322 nan 8.290 nan 0.000 0.511 20 D N -0.244 120.239 120.400 0.138 0.000 2.408 20 D HA 0.354 4.994 4.640 -0.000 0.000 0.243 20 D C 1.422 177.766 176.300 0.075 0.000 1.075 20 D CA -0.174 53.889 54.000 0.105 0.000 0.832 20 D CB 1.663 42.533 40.800 0.116 0.000 1.162 20 D HN 0.385 nan 8.370 nan 0.000 0.515 21 V N 2.992 122.942 119.914 0.060 0.000 3.535 21 V HA 0.063 4.183 4.120 -0.000 0.000 0.276 21 V C 1.178 177.299 176.094 0.045 0.000 1.227 21 V CA 0.589 62.915 62.300 0.043 0.000 1.209 21 V CB -0.992 30.851 31.823 0.033 0.000 0.969 21 V HN 0.568 nan 8.190 nan 0.000 0.469 22 L N -1.387 119.873 121.223 0.063 0.000 2.815 22 L HA 0.286 4.626 4.340 -0.000 0.000 0.241 22 L C 1.975 178.911 176.870 0.110 0.000 1.047 22 L CA 0.422 55.320 54.840 0.098 0.000 0.939 22 L CB 0.801 42.938 42.059 0.130 0.000 1.490 22 L HN 0.099 nan 8.230 nan 0.000 0.510 23 V N 0.684 120.602 119.914 0.006 0.000 3.141 23 V HA -0.152 3.968 4.120 -0.000 0.000 0.265 23 V C 2.471 178.434 176.094 -0.217 0.000 1.126 23 V CA 2.003 64.156 62.300 -0.244 0.000 1.141 23 V CB -0.783 30.914 31.823 -0.209 0.000 0.743 23 V HN 0.704 nan 8.190 nan 0.000 0.492 24 T N -2.123 112.390 114.554 -0.068 0.000 2.925 24 T HA 0.109 4.459 4.350 -0.000 0.000 0.245 24 T C 2.092 176.747 174.700 -0.074 0.000 1.025 24 T CA 0.857 62.917 62.100 -0.067 0.000 1.149 24 T CB -0.360 68.503 68.868 -0.008 0.000 0.866 24 T HN 0.353 nan 8.240 nan 0.000 0.437 25 A N 1.663 124.472 122.820 -0.018 0.000 1.896 25 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 25 A C 2.072 179.643 177.584 -0.022 0.000 1.206 25 A CA 2.116 54.146 52.037 -0.011 0.000 0.647 25 A CB -1.448 17.567 19.000 0.025 0.000 0.828 25 A HN 0.507 nan 8.150 nan 0.000 0.455 26 F N 0.769 120.651 119.950 -0.113 0.000 2.095 26 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 26 F C 2.011 177.670 175.800 -0.236 0.000 1.104 26 F CA 1.725 59.648 58.000 -0.129 0.000 1.232 26 F CB -0.343 38.660 39.000 0.006 0.000 0.987 26 F HN 0.229 nan 8.300 nan 0.000 0.475 27 I N 0.448 120.769 120.570 -0.414 0.000 2.194 27 I HA -0.405 3.765 4.170 -0.000 0.000 0.246 27 I C 2.161 178.069 176.117 -0.349 0.000 1.093 27 I CA 1.401 62.431 61.300 -0.451 0.000 1.355 27 I CB -0.830 36.990 38.000 -0.299 0.000 1.046 27 I HN 0.233 nan 8.210 nan 0.000 0.413 28 N N 1.474 120.027 118.700 -0.245 0.000 2.018 28 N HA -0.192 4.548 4.740 -0.000 0.000 0.196 28 N C 1.705 177.088 175.510 -0.212 0.000 1.043 28 N CA 1.358 54.301 53.050 -0.179 0.000 0.856 28 N CB -0.450 37.964 38.487 -0.122 0.000 1.042 28 N HN 0.323 nan 8.380 nan 0.000 0.423 29 K N 1.029 121.270 120.400 -0.264 0.000 2.286 29 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 29 K C 1.871 178.304 176.600 -0.278 0.000 1.045 29 K CA 0.575 56.710 56.287 -0.252 0.000 0.935 29 K CB -0.372 31.968 32.500 -0.267 0.000 0.737 29 K HN 0.332 nan 8.250 nan 0.000 0.460 30 I N 0.368 120.713 120.570 -0.375 0.000 2.500 30 I HA -0.025 4.145 4.170 -0.000 0.000 0.252 30 I C 1.477 177.491 176.117 -0.172 0.000 1.142 30 I CA 0.159 61.283 61.300 -0.293 0.000 1.451 30 I CB -0.993 36.804 38.000 -0.339 0.000 1.093 30 I HN 0.162 nan 8.210 nan 0.000 0.430 31 M N 3.762 123.266 119.600 -0.160 0.000 2.802 31 M HA -0.036 4.444 4.480 -0.000 0.000 0.335 31 M C -0.134 176.121 176.300 -0.076 0.000 1.744 31 M CA 0.608 55.847 55.300 -0.103 0.000 1.363 31 M CB -0.169 32.374 32.600 -0.095 0.000 1.965 31 M HN 0.076 nan 8.290 nan 0.000 0.460 32 R N 5.229 125.694 120.500 -0.059 0.000 2.207 32 R HA 0.172 4.512 4.340 -0.000 0.000 0.334 32 R C -0.319 175.961 176.300 -0.032 0.000 1.013 32 R CA -0.284 55.790 56.100 -0.043 0.000 0.858 32 R CB 0.592 30.870 30.300 -0.036 0.000 1.094 32 R HN 0.782 nan 8.270 nan 0.000 0.457 33 D N 1.935 122.318 120.400 -0.029 0.000 3.091 33 D HA -0.155 4.485 4.640 -0.000 0.000 0.216 33 D C 0.835 177.122 176.300 -0.022 0.000 1.129 33 D CA 1.297 55.284 54.000 -0.022 0.000 0.913 33 D CB -1.043 39.747 40.800 -0.017 0.000 1.101 33 D HN 1.012 nan 8.370 nan 0.000 0.426 34 G N 0.360 109.143 108.800 -0.028 0.000 2.179 34 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.260 34 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.260 34 G C 0.410 175.296 174.900 -0.023 0.000 0.977 34 G CA 0.636 45.721 45.100 -0.026 0.000 0.641 34 G HN 0.442 nan 8.290 nan 0.000 0.533 35 K N 0.914 121.300 120.400 -0.023 0.000 2.686 35 K HA 0.195 4.515 4.320 -0.000 0.000 0.244 35 K C 1.608 178.195 176.600 -0.022 0.000 1.262 35 K CA 0.339 56.615 56.287 -0.018 0.000 1.199 35 K CB 0.215 32.706 32.500 -0.015 0.000 1.428 35 K HN 0.417 nan 8.250 nan 0.000 0.247 36 K N 1.272 121.658 120.400 -0.024 0.000 2.442 36 K HA -0.239 4.081 4.320 -0.000 0.000 0.200 36 K C 1.471 178.064 176.600 -0.013 0.000 1.045 36 K CA 1.023 57.292 56.287 -0.029 0.000 0.937 36 K CB 0.065 32.551 32.500 -0.024 0.000 0.757 36 K HN 0.304 nan 8.250 nan 0.000 0.474 37 N N 1.113 119.813 118.700 0.001 0.000 2.124 37 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 37 N C 1.752 177.274 175.510 0.020 0.000 1.045 37 N CA 0.985 54.047 53.050 0.020 0.000 0.846 37 N CB -0.284 38.216 38.487 0.022 0.000 1.020 37 N HN 0.198 nan 8.380 nan 0.000 0.432 38 L N 1.556 122.785 121.223 0.009 0.000 2.351 38 L HA -0.071 4.269 4.340 -0.000 0.000 0.220 38 L C 1.933 178.802 176.870 -0.002 0.000 1.127 38 L CA 1.356 56.201 54.840 0.009 0.000 0.786 38 L CB -0.965 41.094 42.059 0.000 0.000 0.914 38 L HN 0.240 nan 8.230 nan 0.000 0.443 39 A N -0.225 122.582 122.820 -0.023 0.000 1.881 39 A HA -0.022 4.298 4.320 -0.000 0.000 0.208 39 A C 2.427 179.981 177.584 -0.050 0.000 1.264 39 A CA 1.775 53.776 52.037 -0.058 0.000 0.629 39 A CB -1.571 17.378 19.000 -0.086 0.000 0.906 39 A HN 0.506 nan 8.150 nan 0.000 0.476 40 A N -0.485 122.291 122.820 -0.073 0.000 2.023 40 A HA -0.315 4.005 4.320 -0.000 0.000 0.223 40 A C 2.191 179.703 177.584 -0.121 0.000 1.180 40 A CA 2.616 54.557 52.037 -0.160 0.000 0.659 40 A CB -0.748 18.174 19.000 -0.129 0.000 0.817 40 A HN 0.684 nan 8.150 nan 0.000 0.466 41 R N -0.176 120.348 120.500 0.040 0.000 2.113 41 R HA -0.157 4.183 4.340 -0.000 0.000 0.231 41 R C 1.994 178.350 176.300 0.093 0.000 1.129 41 R CA 2.281 58.448 56.100 0.112 0.000 0.915 41 R CB -0.556 29.792 30.300 0.081 0.000 0.837 41 R HN 0.507 nan 8.270 nan 0.000 0.430 42 I N 0.596 121.206 120.570 0.067 0.000 2.315 42 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 42 I C 2.310 178.509 176.117 0.136 0.000 1.125 42 I CA 1.177 62.523 61.300 0.077 0.000 1.392 42 I CB -0.440 37.591 38.000 0.052 0.000 1.065 42 I HN 0.295 nan 8.210 nan 0.000 0.424 43 F N 1.502 121.410 119.950 -0.069 0.000 2.051 43 F HA -0.243 4.284 4.527 -0.000 0.000 0.296 43 F C 2.406 178.188 175.800 -0.030 0.000 1.122 43 F CA 1.377 59.333 58.000 -0.074 0.000 1.201 43 F CB -1.141 37.705 39.000 -0.257 0.000 0.978 43 F HN -0.002 nan 8.300 nan 0.000 0.472 44 Y N 0.790 120.947 120.300 -0.240 0.000 2.097 44 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 44 Y C 2.473 178.263 175.900 -0.183 0.000 1.152 44 Y CA 0.870 58.762 58.100 -0.347 0.000 1.136 44 Y CB -0.658 37.724 38.460 -0.129 0.000 0.975 44 Y HN 0.070 nan 8.280 nan 0.000 0.498 45 D N 0.120 120.579 120.400 0.099 0.000 2.203 45 D HA -0.249 4.391 4.640 -0.000 0.000 0.199 45 D C 2.045 178.363 176.300 0.031 0.000 0.997 45 D CA 1.467 55.502 54.000 0.059 0.000 0.863 45 D CB -0.476 40.360 40.800 0.060 0.000 0.928 45 D HN 0.426 nan 8.370 nan 0.000 0.458 46 A N 0.013 122.845 122.820 0.021 0.000 1.930 46 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 46 A C 2.443 180.026 177.584 -0.000 0.000 1.176 46 A CA 0.916 52.972 52.037 0.033 0.000 0.632 46 A CB -0.671 18.390 19.000 0.100 0.000 0.819 46 A HN 0.373 nan 8.150 nan 0.000 0.445 47 C N 0.031 119.271 119.300 -0.100 0.000 2.429 47 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 47 C C 2.599 177.582 174.990 -0.011 0.000 1.262 47 C CA 1.243 60.201 59.018 -0.099 0.000 1.733 47 C CB -1.120 26.501 27.740 -0.197 0.000 2.010 47 C HN 0.606 nan 8.230 nan 0.000 0.483 48 K N 0.616 121.014 120.400 -0.004 0.000 2.147 48 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 48 K C 1.663 178.279 176.600 0.025 0.000 1.049 48 K CA 0.989 57.282 56.287 0.011 0.000 0.936 48 K CB -0.148 32.358 32.500 0.010 0.000 0.722 48 K HN 0.378 nan 8.250 nan 0.000 0.446 49 I N 1.249 121.840 120.570 0.036 0.000 2.761 49 I HA -0.145 4.025 4.170 -0.000 0.000 0.261 49 I C 2.031 178.189 176.117 0.069 0.000 1.198 49 I CA 0.774 62.109 61.300 0.059 0.000 1.482 49 I CB -0.617 37.428 38.000 0.076 0.000 1.100 49 I HN 0.133 nan 8.210 nan 0.000 0.445 50 I N 0.654 121.259 120.570 0.058 0.000 2.226 50 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 50 I C 2.519 178.666 176.117 0.049 0.000 1.100 50 I CA 1.221 62.559 61.300 0.063 0.000 1.374 50 I CB -0.843 37.192 38.000 0.057 0.000 1.057 50 I HN 0.298 nan 8.210 nan 0.000 0.413 51 Q N 0.501 120.324 119.800 0.039 0.000 2.030 51 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 51 Q C 2.051 178.068 176.000 0.028 0.000 0.986 51 Q CA 1.285 57.105 55.803 0.030 0.000 0.843 51 Q CB -0.565 28.185 28.738 0.021 0.000 0.904 51 Q HN 0.452 nan 8.270 nan 0.000 0.420 52 E N 0.971 121.190 120.200 0.032 0.000 2.114 52 E HA -0.174 4.176 4.350 -0.000 0.000 0.199 52 E C 0.745 177.361 176.600 0.027 0.000 1.008 52 E CA 1.298 57.716 56.400 0.030 0.000 0.810 52 E CB 0.020 29.744 29.700 0.039 0.000 0.739 52 E HN 0.337 nan 8.360 nan 0.000 0.456 53 K N -0.412 120.007 120.400 0.032 0.000 2.726 53 K HA 0.167 4.487 4.320 -0.000 0.000 0.209 53 K C -0.431 176.180 176.600 0.018 0.000 1.082 53 K CA -0.026 56.273 56.287 0.019 0.000 1.081 53 K CB 1.158 33.664 32.500 0.010 0.000 0.830 53 K HN -0.134 nan 8.250 nan 0.000 0.470 54 T N -1.851 112.716 114.554 0.022 0.000 3.714 54 T HA 0.079 4.429 4.350 -0.000 0.000 0.443 54 T C 0.301 175.015 174.700 0.024 0.000 1.427 54 T CA -0.435 61.678 62.100 0.022 0.000 1.098 54 T CB 0.766 69.650 68.868 0.026 0.000 1.430 54 T HN 0.243 nan 8.240 nan 0.000 0.447 55 G N 2.861 111.673 108.800 0.020 0.000 2.776 55 G HA2 0.072 4.032 3.960 -0.000 0.000 0.209 55 G HA3 0.072 4.032 3.960 -0.000 0.000 0.209 55 G C 0.557 175.473 174.900 0.026 0.000 1.145 55 G CA 0.213 45.325 45.100 0.020 0.000 0.791 55 G HN 0.677 nan 8.290 nan 0.000 0.530 56 Q N 1.025 120.844 119.800 0.032 0.000 2.364 56 Q HA 0.110 4.450 4.340 -0.000 0.000 0.267 56 Q C -0.196 175.835 176.000 0.052 0.000 0.999 56 Q CA 0.304 56.132 55.803 0.041 0.000 0.886 56 Q CB 0.939 29.703 28.738 0.044 0.000 1.243 56 Q HN 0.487 nan 8.270 nan 0.000 0.415 57 E N 4.273 124.511 120.200 0.063 0.000 2.257 57 E HA 0.029 4.379 4.350 -0.000 0.000 0.278 57 E C -1.381 175.285 176.600 0.110 0.000 1.049 57 E CA -1.644 54.807 56.400 0.086 0.000 0.876 57 E CB 0.596 30.351 29.700 0.092 0.000 1.035 57 E HN 0.332 nan 8.360 nan 0.000 0.419 58 P HA -0.226 nan 4.420 nan 0.000 0.218 58 P C 0.945 178.310 177.300 0.107 0.000 1.147 58 P CA 0.982 64.136 63.100 0.091 0.000 0.827 58 P CB 0.274 31.996 31.700 0.035 0.000 0.778 59 L N -1.714 119.604 121.223 0.158 0.000 2.645 59 L HA 0.167 4.507 4.340 -0.000 0.000 0.235 59 L C 1.822 178.794 176.870 0.171 0.000 1.150 59 L CA 1.314 56.248 54.840 0.157 0.000 0.911 59 L CB -0.873 41.360 42.059 0.289 0.000 1.077 59 L HN -0.258 nan 8.230 nan 0.000 0.438 60 K N -2.519 117.966 120.400 0.141 0.000 2.399 60 K HA 0.219 4.539 4.320 -0.000 0.000 0.196 60 K C 1.599 178.255 176.600 0.092 0.000 1.103 60 K CA 0.591 56.941 56.287 0.105 0.000 0.986 60 K CB 0.335 32.883 32.500 0.081 0.000 0.952 60 K HN 0.098 nan 8.250 nan 0.000 0.541 61 V N 0.662 120.641 119.914 0.109 0.000 2.488 61 V HA -0.074 4.046 4.120 -0.000 0.000 0.246 61 V C 1.788 177.935 176.094 0.089 0.000 1.046 61 V CA 1.345 63.697 62.300 0.087 0.000 1.053 61 V CB -0.442 31.439 31.823 0.096 0.000 0.679 61 V HN 0.179 nan 8.190 nan 0.000 0.458 62 F N 1.328 121.259 119.950 -0.033 0.000 2.128 62 F HA -0.084 4.443 4.527 -0.000 0.000 0.295 62 F C 2.407 178.170 175.800 -0.063 0.000 1.100 62 F CA 1.888 59.840 58.000 -0.080 0.000 1.260 62 F CB -0.132 38.821 39.000 -0.078 0.000 1.009 62 F HN -0.020 nan 8.300 nan 0.000 0.476 63 K N 0.152 120.654 120.400 0.169 0.000 2.218 63 K HA -0.255 4.065 4.320 -0.000 0.000 0.205 63 K C 1.942 178.539 176.600 -0.005 0.000 1.046 63 K CA 1.681 58.019 56.287 0.086 0.000 0.933 63 K CB -0.185 32.373 32.500 0.097 0.000 0.728 63 K HN 0.333 nan 8.250 nan 0.000 0.454 64 Q N -1.176 118.610 119.800 -0.024 0.000 2.252 64 Q HA 0.288 4.628 4.340 -0.000 0.000 0.195 64 Q C 1.837 177.775 176.000 -0.103 0.000 0.974 64 Q CA 1.416 57.192 55.803 -0.044 0.000 0.846 64 Q CB -0.514 28.215 28.738 -0.015 0.000 0.943 64 Q HN 0.178 nan 8.270 nan 0.000 0.516 65 A N 0.157 122.894 122.820 -0.137 0.000 1.984 65 A HA -0.297 4.023 4.320 -0.000 0.000 0.224 65 A C 2.204 179.649 177.584 -0.231 0.000 1.256 65 A CA 2.396 54.319 52.037 -0.190 0.000 0.679 65 A CB -1.354 17.480 19.000 -0.277 0.000 0.829 65 A HN 0.300 nan 8.150 nan 0.000 0.483 66 V N -0.681 119.034 119.914 -0.331 0.000 2.255 66 V HA -0.198 3.922 4.120 -0.000 0.000 0.243 66 V C 2.512 178.524 176.094 -0.136 0.000 1.038 66 V CA 2.306 64.439 62.300 -0.278 0.000 1.008 66 V CB -0.754 30.867 31.823 -0.336 0.000 0.645 66 V HN 0.703 nan 8.190 nan 0.000 0.449 67 E N 0.851 120.988 120.200 -0.105 0.000 2.233 67 E HA -0.232 4.117 4.350 -0.000 0.000 0.199 67 E C 1.889 178.470 176.600 -0.032 0.000 1.004 67 E CA 1.687 58.055 56.400 -0.054 0.000 0.819 67 E CB -0.295 29.384 29.700 -0.037 0.000 0.738 67 E HN 0.609 nan 8.360 nan 0.000 0.478 68 N N -0.739 117.940 118.700 -0.036 0.000 2.173 68 N HA -0.073 4.666 4.740 -0.000 0.000 0.184 68 N C 1.609 177.129 175.510 0.017 0.000 1.025 68 N CA 1.359 54.402 53.050 -0.011 0.000 0.852 68 N CB -0.223 38.253 38.487 -0.017 0.000 0.998 68 N HN 0.097 nan 8.380 nan 0.000 0.427 69 V N 1.559 121.485 119.914 0.021 0.000 3.383 69 V HA -0.062 4.058 4.120 -0.000 0.000 0.272 69 V C 0.744 176.929 176.094 0.151 0.000 1.181 69 V CA 0.693 63.057 62.300 0.106 0.000 1.171 69 V CB -0.718 31.175 31.823 0.117 0.000 0.800 69 V HN 0.171 nan 8.190 nan 0.000 0.515 70 K N 2.937 123.373 120.400 0.059 0.000 2.363 70 K HA 0.168 4.488 4.320 -0.000 0.000 0.289 70 K C -2.351 174.304 176.600 0.091 0.000 1.063 70 K CA -1.365 54.946 56.287 0.040 0.000 0.967 70 K CB 0.616 33.111 32.500 -0.008 0.000 0.987 70 K HN 0.222 nan 8.250 nan 0.000 0.473 71 P HA 0.083 nan 4.420 nan 0.000 0.282 71 P C -0.074 177.276 177.300 0.083 0.000 1.274 71 P CA -0.220 62.981 63.100 0.169 0.000 0.770 71 P CB 1.518 33.414 31.700 0.327 0.000 0.867 72 R N 4.566 125.102 120.500 0.061 0.000 2.082 72 R HA -0.008 4.332 4.340 -0.000 0.000 0.234 72 R C 0.750 177.071 176.300 0.034 0.000 1.136 72 R CA 1.852 57.973 56.100 0.035 0.000 0.935 72 R CB -0.204 30.114 30.300 0.029 0.000 0.842 72 R HN 0.504 nan 8.270 nan 0.000 0.430 73 M N -0.532 119.097 119.600 0.047 0.000 2.550 73 M HA 0.301 4.781 4.480 -0.000 0.000 0.292 73 M C -1.141 175.199 176.300 0.067 0.000 1.221 73 M CA -0.839 54.489 55.300 0.046 0.000 0.873 73 M CB 2.968 35.590 32.600 0.038 0.000 1.727 73 M HN 0.214 nan 8.290 nan 0.000 0.459 74 E N 0.300 120.540 120.200 0.067 0.000 2.446 74 E HA 0.750 5.100 4.350 -0.000 0.000 0.269 74 E C -1.371 175.277 176.600 0.080 0.000 0.977 74 E CA -1.097 55.354 56.400 0.085 0.000 0.854 74 E CB 1.722 31.489 29.700 0.112 0.000 1.545 74 E HN 0.445 nan 8.360 nan 0.000 0.448 75 V N -0.914 119.054 119.914 0.091 0.000 2.394 75 V HA 0.624 4.744 4.120 -0.000 0.000 0.282 75 V C -0.335 175.826 176.094 0.111 0.000 1.031 75 V CA -0.848 61.515 62.300 0.104 0.000 0.881 75 V CB 0.882 32.766 31.823 0.102 0.000 0.982 75 V HN 0.611 nan 8.190 nan 0.000 0.451 76 R N 3.252 123.838 120.500 0.143 0.000 2.443 76 R HA 0.377 4.717 4.340 -0.000 0.000 0.287 76 R C 0.068 176.530 176.300 0.270 0.000 1.425 76 R CA -0.236 55.970 56.100 0.177 0.000 1.300 76 R CB 1.731 32.106 30.300 0.125 0.000 1.129 76 R HN 0.986 nan 8.270 nan 0.000 0.577 77 S N 2.100 117.913 115.700 0.187 0.000 2.558 77 S HA 0.136 4.606 4.470 -0.000 0.000 0.293 77 S C 0.371 175.048 174.600 0.128 0.000 1.292 77 S CA -0.229 58.057 58.200 0.144 0.000 1.063 77 S CB 1.718 64.968 63.200 0.084 0.000 0.831 77 S HN 0.622 nan 8.310 nan 0.000 0.499 78 R N 1.057 121.569 120.500 0.020 0.000 2.962 78 R HA 0.618 4.958 4.340 -0.000 0.000 0.256 78 R C -1.025 175.152 176.300 -0.206 0.000 1.199 78 R CA -1.064 54.936 56.100 -0.167 0.000 1.012 78 R CB 1.493 31.516 30.300 -0.462 0.000 1.289 78 R HN 0.826 nan 8.270 nan 0.000 0.462 79 R N -0.041 120.277 120.500 -0.303 0.000 2.799 79 R HA 0.431 4.771 4.340 -0.000 0.000 0.270 79 R C -0.669 175.411 176.300 -0.367 0.000 1.010 79 R CA -0.502 55.411 56.100 -0.312 0.000 0.916 79 R CB 2.199 32.352 30.300 -0.244 0.000 1.228 79 R HN 0.392 nan 8.270 nan 0.000 0.469 80 V N -0.275 119.411 119.914 -0.379 0.000 3.473 80 V HA 0.377 4.497 4.120 -0.000 0.000 0.253 80 V C 0.538 176.487 176.094 -0.241 0.000 1.340 80 V CA 0.568 62.667 62.300 -0.334 0.000 1.103 80 V CB 1.429 33.041 31.823 -0.351 0.000 0.881 80 V HN 0.947 nan 8.190 nan 0.000 0.451 81 G N -0.822 107.834 108.800 -0.241 0.000 4.003 81 G HA2 0.496 4.456 3.960 -0.000 0.000 0.234 81 G HA3 0.496 4.456 3.960 -0.000 0.000 0.234 81 G C 0.441 175.243 174.900 -0.163 0.000 3.841 81 G CA 0.299 45.296 45.100 -0.172 0.000 0.584 81 G HN 0.879 nan 8.290 nan 0.000 0.240 82 G N -0.687 108.007 108.800 -0.176 0.000 2.699 82 G HA2 0.384 4.344 3.960 -0.000 0.000 0.198 82 G HA3 0.384 4.344 3.960 -0.000 0.000 0.198 82 G C 0.521 175.316 174.900 -0.175 0.000 1.033 82 G CA 0.918 45.929 45.100 -0.148 0.000 0.728 82 G HN 2.010 nan 8.290 nan 0.000 0.484 83 A N 0.392 123.047 122.820 -0.276 0.000 2.304 83 A HA 0.728 5.048 4.320 -0.000 0.000 0.314 83 A C -0.494 176.847 177.584 -0.405 0.000 1.187 83 A CA -0.446 51.401 52.037 -0.317 0.000 0.810 83 A CB 0.593 19.367 19.000 -0.376 0.000 1.183 83 A HN 0.298 nan 8.150 nan 0.000 0.487 84 N N 2.048 120.612 118.700 -0.226 0.000 2.466 84 N HA 0.158 4.898 4.740 -0.000 0.000 0.263 84 N C -1.085 174.379 175.510 -0.075 0.000 1.178 84 N CA 0.403 53.353 53.050 -0.166 0.000 0.983 84 N CB -0.281 38.153 38.487 -0.088 0.000 1.331 84 N HN 0.669 nan 8.380 nan 0.000 0.500 85 Y N 1.558 121.741 120.300 -0.195 0.000 2.587 85 Y HA -0.058 4.492 4.550 -0.000 0.000 0.344 85 Y C 0.944 176.753 175.900 -0.152 0.000 1.061 85 Y CA -1.004 56.923 58.100 -0.288 0.000 1.370 85 Y CB 0.280 38.575 38.460 -0.274 0.000 1.163 85 Y HN 0.384 nan 8.280 nan 0.000 0.527 86 Q N 2.686 122.511 119.800 0.041 0.000 2.324 86 Q HA 0.322 4.662 4.340 -0.000 0.000 0.257 86 Q C -0.810 175.282 176.000 0.154 0.000 1.080 86 Q CA -0.547 55.316 55.803 0.100 0.000 0.907 86 Q CB 0.429 29.220 28.738 0.089 0.000 1.274 86 Q HN 0.357 nan 8.270 nan 0.000 0.434 87 V N 4.240 124.287 119.914 0.221 0.000 2.732 87 V HA 0.440 4.560 4.120 -0.000 0.000 0.297 87 V C -1.815 174.406 176.094 0.213 0.000 1.060 87 V CA -1.629 60.831 62.300 0.266 0.000 1.038 87 V CB 0.842 32.890 31.823 0.375 0.000 1.003 87 V HN 0.812 nan 8.190 nan 0.000 0.481 88 P HA 0.733 nan 4.420 nan 0.000 0.295 88 P C -1.207 176.153 177.300 0.101 0.000 1.319 88 P CA -0.760 62.413 63.100 0.122 0.000 0.940 88 P CB 2.290 34.053 31.700 0.105 0.000 1.192 89 M N -1.946 117.691 119.600 0.061 0.000 3.122 89 M HA 0.355 4.835 4.480 -0.000 0.000 0.267 89 M C -1.312 174.992 176.300 0.006 0.000 0.971 89 M CA -0.908 54.411 55.300 0.032 0.000 0.788 89 M CB 1.139 33.749 32.600 0.016 0.000 1.611 89 M HN 0.060 nan 8.290 nan 0.000 0.560 90 E N 1.365 121.562 120.200 -0.004 0.000 2.653 90 E HA 0.217 4.567 4.350 -0.000 0.000 0.264 90 E C -0.811 175.770 176.600 -0.031 0.000 0.949 90 E CA 0.181 56.574 56.400 -0.012 0.000 0.953 90 E CB 0.642 30.331 29.700 -0.017 0.000 0.925 90 E HN 0.355 nan 8.360 nan 0.000 0.475 91 V N 3.014 122.915 119.914 -0.022 0.000 2.481 91 V HA 0.072 4.192 4.120 -0.000 0.000 0.286 91 V C 0.464 176.530 176.094 -0.048 0.000 1.042 91 V CA -0.550 61.728 62.300 -0.036 0.000 0.928 91 V CB 1.699 33.510 31.823 -0.019 0.000 0.986 91 V HN 0.665 nan 8.190 nan 0.000 0.462 92 S N 6.529 122.191 115.700 -0.064 0.000 2.552 92 S HA 0.113 4.583 4.470 -0.000 0.000 0.289 92 S C -0.689 173.877 174.600 -0.057 0.000 1.304 92 S CA -0.754 57.409 58.200 -0.063 0.000 1.063 92 S CB 0.818 63.974 63.200 -0.073 0.000 0.848 92 S HN 0.717 nan 8.310 nan 0.000 0.499 93 P HA -0.209 nan 4.420 nan 0.000 0.214 93 P C 1.253 178.520 177.300 -0.054 0.000 1.163 93 P CA 1.431 64.505 63.100 -0.043 0.000 0.889 93 P CB 0.017 31.698 31.700 -0.033 0.000 0.790 94 R N -0.357 120.111 120.500 -0.053 0.000 2.094 94 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 94 R C 2.832 179.084 176.300 -0.080 0.000 1.137 94 R CA 1.961 58.026 56.100 -0.058 0.000 0.943 94 R CB -0.684 29.585 30.300 -0.051 0.000 0.850 94 R HN 0.148 nan 8.270 nan 0.000 0.433 95 R N 1.008 121.456 120.500 -0.087 0.000 2.081 95 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 95 R C 2.247 178.458 176.300 -0.149 0.000 1.131 95 R CA 1.637 57.668 56.100 -0.115 0.000 0.960 95 R CB -0.061 30.178 30.300 -0.102 0.000 0.856 95 R HN 0.338 nan 8.270 nan 0.000 0.436 96 Q N -0.048 119.682 119.800 -0.116 0.000 2.152 96 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 96 Q C 2.089 177.998 176.000 -0.152 0.000 0.985 96 Q CA 2.025 57.756 55.803 -0.120 0.000 0.863 96 Q CB -0.080 28.616 28.738 -0.069 0.000 0.904 96 Q HN 0.547 nan 8.270 nan 0.000 0.422 97 Q N -0.137 119.586 119.800 -0.128 0.000 2.033 97 Q HA -0.112 4.228 4.340 -0.000 0.000 0.196 97 Q C 2.185 178.084 176.000 -0.168 0.000 0.970 97 Q CA 1.316 57.045 55.803 -0.124 0.000 0.828 97 Q CB 0.186 28.877 28.738 -0.079 0.000 0.895 97 Q HN 0.248 nan 8.270 nan 0.000 0.440 98 S N 1.438 117.037 115.700 -0.169 0.000 2.377 98 S HA -0.252 4.218 4.470 -0.000 0.000 0.224 98 S C 1.950 176.354 174.600 -0.328 0.000 1.042 98 S CA 1.676 59.759 58.200 -0.194 0.000 1.086 98 S CB -0.764 62.334 63.200 -0.171 0.000 0.995 98 S HN 0.324 nan 8.310 nan 0.000 0.428 99 L N 1.567 122.495 121.223 -0.490 0.000 1.941 99 L HA -0.275 4.065 4.340 -0.000 0.000 0.224 99 L C 2.888 179.155 176.870 -1.005 0.000 1.081 99 L CA 1.516 55.748 54.840 -1.014 0.000 0.784 99 L CB -1.241 40.075 42.059 -1.239 0.000 0.894 99 L HN 0.393 nan 8.230 nan 0.000 0.436 100 A N 0.276 122.711 122.820 -0.641 0.000 1.883 100 A HA -0.311 4.009 4.320 -0.000 0.000 0.222 100 A C 2.233 179.741 177.584 -0.127 0.000 1.339 100 A CA 2.621 54.524 52.037 -0.224 0.000 0.692 100 A CB -1.303 17.614 19.000 -0.137 0.000 0.845 100 A HN 0.406 nan 8.150 nan 0.000 0.467 101 L N -1.563 119.582 121.223 -0.130 0.000 1.976 101 L HA -0.321 4.019 4.340 -0.000 0.000 0.223 101 L C 2.861 179.767 176.870 0.060 0.000 1.081 101 L CA 2.404 57.251 54.840 0.010 0.000 0.784 101 L CB -0.597 41.475 42.059 0.023 0.000 0.896 101 L HN 0.501 nan 8.230 nan 0.000 0.438 102 R N -0.815 119.639 120.500 -0.077 0.000 2.097 102 R HA -0.238 4.102 4.340 -0.000 0.000 0.236 102 R C 2.267 178.628 176.300 0.102 0.000 1.135 102 R CA 2.339 58.410 56.100 -0.049 0.000 0.934 102 R CB -0.392 29.814 30.300 -0.157 0.000 0.846 102 R HN 0.360 nan 8.270 nan 0.000 0.431 103 W N 0.754 122.066 121.300 0.020 0.000 2.304 103 W HA -0.244 4.416 4.660 -0.000 0.000 0.315 103 W C 2.064 178.605 176.519 0.036 0.000 1.233 103 W CA 0.614 57.969 57.345 0.017 0.000 1.261 103 W CB -1.086 28.376 29.460 0.003 0.000 1.150 103 W HN 0.213 nan 8.180 nan 0.000 0.494 104 L N -0.217 121.176 121.223 0.283 0.000 1.997 104 L HA -0.248 4.092 4.340 -0.000 0.000 0.216 104 L C 2.237 179.251 176.870 0.240 0.000 1.074 104 L CA 1.908 56.878 54.840 0.216 0.000 0.763 104 L CB -1.830 40.332 42.059 0.172 0.000 0.890 104 L HN -0.090 nan 8.230 nan 0.000 0.434 105 V N -0.355 119.709 119.914 0.251 0.000 2.237 105 V HA -0.320 3.800 4.120 -0.000 0.000 0.245 105 V C 2.539 178.693 176.094 0.100 0.000 1.046 105 V CA 1.718 64.104 62.300 0.144 0.000 1.007 105 V CB -0.870 30.951 31.823 -0.003 0.000 0.638 105 V HN 0.461 nan 8.190 nan 0.000 0.445 106 Q N 0.531 120.395 119.800 0.106 0.000 1.985 106 Q HA -0.251 4.089 4.340 -0.000 0.000 0.207 106 Q C 2.454 178.503 176.000 0.081 0.000 0.996 106 Q CA 2.174 58.031 55.803 0.090 0.000 0.851 106 Q CB -0.704 28.109 28.738 0.125 0.000 0.921 106 Q HN 0.638 nan 8.270 nan 0.000 0.418 107 A N 1.273 124.152 122.820 0.099 0.000 1.903 107 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 107 A C 2.339 179.964 177.584 0.068 0.000 1.191 107 A CA 2.115 54.193 52.037 0.069 0.000 0.638 107 A CB -1.283 17.760 19.000 0.072 0.000 0.823 107 A HN 0.464 nan 8.150 nan 0.000 0.451 108 A N 0.367 123.242 122.820 0.092 0.000 1.852 108 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 108 A C 1.926 179.545 177.584 0.058 0.000 1.215 108 A CA 1.935 54.025 52.037 0.088 0.000 0.641 108 A CB -1.013 18.062 19.000 0.125 0.000 0.838 108 A HN 0.640 nan 8.150 nan 0.000 0.450 109 N N -0.226 118.505 118.700 0.050 0.000 2.247 109 N HA -0.215 4.525 4.740 -0.000 0.000 0.189 109 N C 1.854 177.381 175.510 0.028 0.000 1.009 109 N CA 1.673 54.741 53.050 0.031 0.000 0.872 109 N CB -0.333 38.168 38.487 0.023 0.000 0.980 109 N HN 0.695 nan 8.380 nan 0.000 0.436 110 Q N 0.507 120.326 119.800 0.033 0.000 2.172 110 Q HA 0.009 4.349 4.340 -0.000 0.000 0.200 110 Q C 0.627 176.642 176.000 0.026 0.000 0.964 110 Q CA 0.542 56.360 55.803 0.026 0.000 0.855 110 Q CB 0.112 28.864 28.738 0.023 0.000 0.918 110 Q HN 0.350 nan 8.270 nan 0.000 0.444 111 R N 1.228 121.748 120.500 0.034 0.000 2.971 111 R HA -0.076 4.264 4.340 -0.000 0.000 0.278 111 R C -1.550 174.770 176.300 0.032 0.000 1.022 111 R CA -0.203 55.920 56.100 0.038 0.000 1.187 111 R CB -0.246 30.084 30.300 0.051 0.000 1.126 111 R HN 0.113 nan 8.270 nan 0.000 0.510 112 P HA 0.055 nan 4.420 nan 0.000 0.267 112 P C -0.826 176.494 177.300 0.032 0.000 1.289 112 P CA 0.280 63.400 63.100 0.032 0.000 0.866 112 P CB 0.484 32.205 31.700 0.035 0.000 1.309 113 E N 1.506 121.726 120.200 0.033 0.000 2.493 113 E HA -0.035 4.315 4.350 -0.000 0.000 0.255 113 E C 1.503 178.107 176.600 0.006 0.000 0.999 113 E CA 0.214 56.624 56.400 0.017 0.000 0.934 113 E CB 0.456 30.134 29.700 -0.037 0.000 0.940 113 E HN 0.157 nan 8.360 nan 0.000 0.473 114 R N 2.969 123.477 120.500 0.012 0.000 2.103 114 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 114 R C 1.077 177.378 176.300 0.002 0.000 1.132 114 R CA 1.246 57.352 56.100 0.010 0.000 0.925 114 R CB -0.424 29.886 30.300 0.015 0.000 0.842 114 R HN 0.435 nan 8.270 nan 0.000 0.430 115 R N -0.395 120.103 120.500 -0.003 0.000 2.840 115 R HA 0.176 4.516 4.340 -0.000 0.000 0.282 115 R C 1.479 177.770 176.300 -0.015 0.000 1.133 115 R CA 0.217 56.314 56.100 -0.005 0.000 1.208 115 R CB 0.237 30.534 30.300 -0.005 0.000 1.160 115 R HN 0.258 nan 8.270 nan 0.000 0.576 116 A N 0.530 123.346 122.820 -0.006 0.000 1.887 116 A HA 0.057 4.377 4.320 -0.000 0.000 0.210 116 A C 2.107 179.691 177.584 -0.001 0.000 1.221 116 A CA 0.993 53.030 52.037 -0.001 0.000 0.635 116 A CB -0.832 18.173 19.000 0.010 0.000 0.881 116 A HN 0.765 nan 8.150 nan 0.000 0.456 117 A N 0.517 123.343 122.820 0.010 0.000 1.903 117 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 117 A C 2.333 179.891 177.584 -0.044 0.000 1.191 117 A CA 3.090 55.140 52.037 0.022 0.000 0.638 117 A CB -1.688 17.328 19.000 0.028 0.000 0.823 117 A HN 1.215 nan 8.150 nan 0.000 0.451 118 V N -1.380 118.465 119.914 -0.115 0.000 2.313 118 V HA -0.379 3.741 4.120 -0.000 0.000 0.253 118 V C 2.290 178.053 176.094 -0.552 0.000 1.070 118 V CA 2.382 64.476 62.300 -0.344 0.000 1.057 118 V CB -1.224 30.446 31.823 -0.256 0.000 0.653 118 V HN 0.586 nan 8.190 nan 0.000 0.450 119 R N 0.500 120.856 120.500 -0.240 0.000 2.092 119 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 119 R C 2.334 178.622 176.300 -0.020 0.000 1.140 119 R CA 2.007 58.034 56.100 -0.122 0.000 0.910 119 R CB -0.810 29.476 30.300 -0.023 0.000 0.822 119 R HN 0.497 nan 8.270 nan 0.000 0.433 120 I N 1.676 122.290 120.570 0.073 0.000 2.381 120 I HA -0.298 3.872 4.170 -0.000 0.000 0.255 120 I C 2.526 178.740 176.117 0.162 0.000 1.140 120 I CA 1.576 62.994 61.300 0.197 0.000 1.404 120 I CB -0.774 37.435 38.000 0.348 0.000 1.075 120 I HN 0.256 nan 8.210 nan 0.000 0.433 121 A N 0.331 123.200 122.820 0.083 0.000 1.821 121 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 121 A C 2.222 179.919 177.584 0.190 0.000 1.216 121 A CA 1.964 54.068 52.037 0.112 0.000 0.615 121 A CB -1.358 17.678 19.000 0.059 0.000 0.862 121 A HN 0.523 nan 8.150 nan 0.000 0.450 122 H N -1.228 117.882 119.070 0.067 0.000 2.265 122 H HA -0.207 4.349 4.556 -0.000 0.000 0.295 122 H C 2.251 177.607 175.328 0.047 0.000 1.084 122 H CA 1.484 57.562 56.048 0.049 0.000 1.261 122 H CB -0.103 29.685 29.762 0.043 0.000 1.360 122 H HN 0.609 nan 8.280 nan 0.000 0.487 123 E N 1.418 121.730 120.200 0.186 0.000 2.086 123 E HA -0.198 4.152 4.350 -0.000 0.000 0.200 123 E C 2.183 178.830 176.600 0.079 0.000 1.012 123 E CA 1.019 57.487 56.400 0.115 0.000 0.812 123 E CB -0.451 29.313 29.700 0.107 0.000 0.743 123 E HN 0.410 nan 8.360 nan 0.000 0.453 124 L N -0.525 120.747 121.223 0.082 0.000 2.265 124 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 124 L C 2.216 179.104 176.870 0.030 0.000 1.117 124 L CA 0.897 55.753 54.840 0.025 0.000 0.782 124 L CB -0.084 42.019 42.059 0.072 0.000 0.914 124 L HN 0.345 nan 8.230 nan 0.000 0.441 125 M N -1.073 118.568 119.600 0.068 0.000 2.142 125 M HA -0.144 4.336 4.480 -0.000 0.000 0.256 125 M C 1.708 178.025 176.300 0.030 0.000 1.098 125 M CA 1.760 57.092 55.300 0.053 0.000 1.151 125 M CB -0.480 32.161 32.600 0.069 0.000 1.299 125 M HN 0.111 nan 8.290 nan 0.000 0.431 126 D N 1.321 121.743 120.400 0.036 0.000 2.170 126 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 126 D C 1.812 178.117 176.300 0.009 0.000 1.004 126 D CA 1.908 55.920 54.000 0.020 0.000 0.860 126 D CB -0.303 40.513 40.800 0.027 0.000 0.931 126 D HN 0.406 nan 8.370 nan 0.000 0.448 127 A N 0.830 123.654 122.820 0.006 0.000 1.892 127 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 127 A C 2.325 179.897 177.584 -0.020 0.000 1.188 127 A CA 2.451 54.481 52.037 -0.011 0.000 0.631 127 A CB -1.118 17.863 19.000 -0.033 0.000 0.822 127 A HN 0.279 nan 8.150 nan 0.000 0.447 128 A N -0.782 122.025 122.820 -0.021 0.000 1.933 128 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 128 A C 1.917 179.497 177.584 -0.006 0.000 1.175 128 A CA 1.701 53.727 52.037 -0.017 0.000 0.628 128 A CB -0.466 18.531 19.000 -0.005 0.000 0.814 128 A HN 0.637 nan 8.150 nan 0.000 0.444 129 E N -0.799 119.400 120.200 -0.001 0.000 2.512 129 E HA 0.213 4.563 4.350 -0.000 0.000 0.195 129 E C 0.969 177.568 176.600 -0.002 0.000 1.083 129 E CA 0.329 56.729 56.400 0.000 0.000 0.873 129 E CB -0.492 29.209 29.700 0.002 0.000 0.897 129 E HN 0.688 nan 8.360 nan 0.000 0.514 130 G N 2.344 111.141 108.800 -0.004 0.000 2.225 130 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 130 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 130 G C 0.292 175.189 174.900 -0.005 0.000 1.024 130 G CA 0.945 46.042 45.100 -0.005 0.000 0.784 130 G HN 0.446 nan 8.290 nan 0.000 0.507 131 K N -1.200 119.198 120.400 -0.004 0.000 3.257 131 K HA 0.528 4.848 4.320 -0.000 0.000 0.196 131 K C 0.437 177.036 176.600 -0.001 0.000 1.089 131 K CA -0.260 56.024 56.287 -0.005 0.000 0.959 131 K CB 0.611 33.108 32.500 -0.005 0.000 0.719 131 K HN 0.671 nan 8.250 nan 0.000 0.446 132 G N -0.541 108.259 108.800 0.001 0.000 2.417 132 G HA2 0.453 4.413 3.960 -0.000 0.000 0.334 132 G HA3 0.453 4.413 3.960 -0.000 0.000 0.334 132 G C 0.817 175.715 174.900 -0.002 0.000 1.150 132 G CA -0.618 44.487 45.100 0.009 0.000 0.923 132 G HN 0.182 nan 8.290 nan 0.000 0.485 133 G N 0.570 109.371 108.800 0.001 0.000 2.507 133 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.221 133 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.221 133 G C 1.874 176.753 174.900 -0.035 0.000 1.119 133 G CA 1.787 46.876 45.100 -0.018 0.000 0.751 133 G HN 1.012 nan 8.290 nan 0.000 0.574 134 A N -0.064 122.758 122.820 0.002 0.000 2.019 134 A HA 0.133 4.453 4.320 -0.000 0.000 0.219 134 A C 2.514 180.097 177.584 -0.002 0.000 1.164 134 A CA 1.813 53.867 52.037 0.028 0.000 0.644 134 A CB -0.253 18.798 19.000 0.086 0.000 0.805 134 A HN 0.339 nan 8.150 nan 0.000 0.449 135 V N -0.196 119.709 119.914 -0.015 0.000 2.649 135 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 135 V C 2.268 178.314 176.094 -0.080 0.000 1.054 135 V CA 1.460 63.746 62.300 -0.022 0.000 1.073 135 V CB -0.581 31.236 31.823 -0.010 0.000 0.699 135 V HN 0.328 nan 8.190 nan 0.000 0.463 136 K N 1.169 121.513 120.400 -0.093 0.000 2.044 136 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 136 K C 2.061 178.542 176.600 -0.197 0.000 1.049 136 K CA 1.494 57.713 56.287 -0.114 0.000 0.927 136 K CB -0.471 31.972 32.500 -0.095 0.000 0.713 136 K HN 0.427 nan 8.250 nan 0.000 0.443 137 K N 0.911 121.123 120.400 -0.312 0.000 2.209 137 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 137 K C 2.021 178.208 176.600 -0.689 0.000 1.048 137 K CA 0.675 56.622 56.287 -0.565 0.000 0.940 137 K CB 0.007 31.975 32.500 -0.887 0.000 0.729 137 K HN 0.033 nan 8.250 nan 0.000 0.451 138 K N 1.839 121.970 120.400 -0.449 0.000 2.288 138 K HA -0.132 4.188 4.320 -0.000 0.000 0.201 138 K C 1.144 177.693 176.600 -0.085 0.000 1.048 138 K CA 1.353 57.534 56.287 -0.176 0.000 0.956 138 K CB 0.287 32.830 32.500 0.071 0.000 0.746 138 K HN 0.249 nan 8.250 nan 0.000 0.461 139 E N -0.060 120.071 120.200 -0.114 0.000 2.079 139 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 139 E C 1.527 178.082 176.600 -0.075 0.000 0.961 139 E CA 0.580 56.941 56.400 -0.065 0.000 0.823 139 E CB -0.111 29.556 29.700 -0.055 0.000 0.789 139 E HN 0.202 nan 8.360 nan 0.000 0.459 140 D N 0.457 120.787 120.400 -0.116 0.000 2.203 140 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 140 D C 1.679 177.931 176.300 -0.080 0.000 0.997 140 D CA 0.882 54.821 54.000 -0.102 0.000 0.863 140 D CB 0.220 40.936 40.800 -0.140 0.000 0.928 140 D HN -0.037 nan 8.370 nan 0.000 0.458 141 V N -0.210 119.644 119.914 -0.099 0.000 2.788 141 V HA -0.053 4.067 4.120 -0.000 0.000 0.251 141 V C 2.001 178.107 176.094 0.019 0.000 1.068 141 V CA 1.224 63.509 62.300 -0.025 0.000 1.090 141 V CB -0.247 31.584 31.823 0.013 0.000 0.710 141 V HN 0.193 nan 8.190 nan 0.000 0.467 142 E N -0.225 119.980 120.200 0.007 0.000 2.299 142 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 142 E C 2.401 179.008 176.600 0.012 0.000 0.998 142 E CA 0.249 56.662 56.400 0.021 0.000 0.851 142 E CB 0.039 29.751 29.700 0.020 0.000 0.795 142 E HN 0.512 nan 8.360 nan 0.000 0.492 143 R N 0.255 120.753 120.500 -0.003 0.000 2.062 143 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 143 R C 2.313 178.619 176.300 0.010 0.000 1.136 143 R CA 1.177 57.275 56.100 -0.002 0.000 0.948 143 R CB -0.185 30.107 30.300 -0.013 0.000 0.845 143 R HN 0.148 nan 8.270 nan 0.000 0.430 144 M N 1.094 120.703 119.600 0.014 0.000 2.352 144 M HA -0.147 4.333 4.480 -0.000 0.000 0.260 144 M C 1.496 177.823 176.300 0.044 0.000 1.068 144 M CA 1.491 56.810 55.300 0.032 0.000 1.082 144 M CB -1.362 31.260 32.600 0.037 0.000 1.262 144 M HN 0.134 nan 8.290 nan 0.000 0.444 145 A N -0.171 122.678 122.820 0.049 0.000 2.409 145 A HA 0.151 4.471 4.320 -0.000 0.000 0.246 145 A C 1.295 178.902 177.584 0.038 0.000 1.099 145 A CA 0.512 52.582 52.037 0.055 0.000 0.789 145 A CB 0.237 19.271 19.000 0.057 0.000 1.053 145 A HN 0.645 nan 8.150 nan 0.000 0.503 146 E N -2.048 118.173 120.200 0.035 0.000 4.666 146 E HA -0.309 4.041 4.350 -0.000 0.000 0.159 146 E C 1.513 178.117 176.600 0.008 0.000 1.083 146 E CA 2.384 58.794 56.400 0.018 0.000 2.496 146 E CB -1.892 27.816 29.700 0.013 0.000 1.689 146 E HN 1.214 nan 8.360 nan 0.000 0.531 147 A N 0.976 123.804 122.820 0.013 0.000 1.855 147 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 147 A C 1.526 179.111 177.584 0.002 0.000 1.191 147 A CA 1.604 53.644 52.037 0.005 0.000 0.613 147 A CB -0.594 18.414 19.000 0.013 0.000 0.829 147 A HN 0.435 nan 8.150 nan 0.000 0.442 148 N N -0.302 118.421 118.700 0.037 0.000 2.482 148 N HA 0.033 4.773 4.740 -0.000 0.000 0.220 148 N C 1.031 176.556 175.510 0.024 0.000 1.255 148 N CA -0.189 52.899 53.050 0.064 0.000 0.850 148 N CB -0.052 38.539 38.487 0.173 0.000 1.127 148 N HN 0.399 nan 8.380 nan 0.000 0.475 149 R N 0.831 121.316 120.500 -0.025 0.000 2.357 149 R HA -0.048 4.292 4.340 -0.000 0.000 0.202 149 R C 1.823 178.062 176.300 -0.100 0.000 1.047 149 R CA 0.425 56.506 56.100 -0.032 0.000 1.034 149 R CB 0.039 30.318 30.300 -0.034 0.000 0.875 149 R HN 0.269 nan 8.270 nan 0.000 0.473 150 A N 0.561 123.239 122.820 -0.237 0.000 1.829 150 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 150 A C 1.033 178.412 177.584 -0.343 0.000 1.207 150 A CA 1.234 53.001 52.037 -0.450 0.000 0.622 150 A CB -0.820 17.651 19.000 -0.881 0.000 0.846 150 A HN 0.503 nan 8.150 nan 0.000 0.447 151 Y N -0.047 120.178 120.300 -0.125 0.000 2.506 151 Y HA 0.519 5.069 4.550 -0.000 0.000 0.333 151 Y C 1.960 177.692 175.900 -0.280 0.000 1.177 151 Y CA -0.377 57.503 58.100 -0.367 0.000 1.292 151 Y CB -1.340 36.809 38.460 -0.517 0.000 1.124 151 Y HN 0.280 nan 8.280 nan 0.000 0.507 152 A N 0.574 123.446 122.820 0.088 0.000 2.015 152 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 152 A C 1.747 179.391 177.584 0.101 0.000 1.163 152 A CA 1.184 53.286 52.037 0.107 0.000 0.646 152 A CB -0.992 18.058 19.000 0.083 0.000 0.806 152 A HN 0.717 nan 8.150 nan 0.000 0.448 153 H N -2.387 116.630 119.070 -0.088 0.000 2.606 153 H HA 0.023 4.579 4.556 -0.000 0.000 0.283 153 H C 0.342 175.733 175.328 0.104 0.000 1.084 153 H CA 0.412 56.438 56.048 -0.038 0.000 1.191 153 H CB -1.042 28.654 29.762 -0.110 0.000 1.289 153 H HN 0.739 nan 8.280 nan 0.000 0.628 154 Y N 0.783 121.027 120.300 -0.092 0.000 2.481 154 Y HA 0.217 4.767 4.550 -0.000 0.000 0.247 154 Y C 0.720 176.703 175.900 0.138 0.000 1.151 154 Y CA -0.914 57.154 58.100 -0.052 0.000 1.238 154 Y CB 0.710 39.121 38.460 -0.083 0.000 1.179 154 Y HN 0.037 nan 8.280 nan 0.000 0.524 155 R N 2.234 122.924 120.500 0.317 0.000 2.474 155 R HA -0.168 4.172 4.340 -0.000 0.000 0.275 155 R C -0.683 175.852 176.300 0.392 0.000 0.945 155 R CA 0.958 57.244 56.100 0.310 0.000 1.115 155 R CB 0.042 30.448 30.300 0.177 0.000 0.874 155 R HN 0.362 nan 8.270 nan 0.000 0.421 156 W N 0.000 121.332 121.300 0.053 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.365 57.345 0.033 0.000 1.226 156 W CB 0.000 29.471 29.460 0.018 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535