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 2ow8_1_h 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 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 R N 0.528 121.032 120.500 0.007 0.000 2.339 3 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 3 R C -0.313 175.992 176.300 0.007 0.000 1.018 3 R CA 1.325 57.427 56.100 0.003 0.000 1.036 3 R CB -0.069 30.227 30.300 -0.007 0.000 0.899 3 R HN 0.531 nan 8.270 nan 0.000 0.473 4 R N -1.242 119.270 120.500 0.021 0.000 2.111 4 R HA 0.029 4.369 4.340 -0.000 0.000 0.174 4 R C -1.460 174.875 176.300 0.058 0.000 1.068 4 R CA -0.542 55.583 56.100 0.042 0.000 0.711 4 R CB -1.642 28.671 30.300 0.021 0.000 1.418 4 R HN -0.000 nan 8.270 nan 0.000 0.297 5 R N 0.125 120.657 120.500 0.053 0.000 2.527 5 R HA 0.502 4.842 4.340 -0.000 0.000 0.243 5 R C -0.209 176.129 176.300 0.064 0.000 1.206 5 R CA -1.232 54.899 56.100 0.051 0.000 1.134 5 R CB 0.323 30.643 30.300 0.034 0.000 1.347 5 R HN 0.379 nan 8.270 nan 0.000 0.580 6 R N 0.475 121.005 120.500 0.050 0.000 4.071 6 R HA 0.426 4.766 4.340 -0.000 0.000 0.220 6 R C -0.716 175.597 176.300 0.023 0.000 1.614 6 R CA 0.702 56.826 56.100 0.041 0.000 1.505 6 R CB -0.879 29.442 30.300 0.035 0.000 1.384 6 R HN 0.806 nan 8.270 nan 0.000 0.758 7 A N 0.665 123.499 122.820 0.023 0.000 5.816 7 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 7 A C -0.673 176.920 177.584 0.015 0.000 2.436 7 A CA 0.343 52.388 52.037 0.013 0.000 0.699 7 A CB -0.900 18.101 19.000 0.002 0.000 0.823 7 A HN 0.601 nan 8.150 nan 0.000 0.327 8 E N -2.449 117.757 120.200 0.010 0.000 2.428 8 E HA 0.756 5.106 4.350 -0.000 0.000 0.259 8 E C -0.229 176.377 176.600 0.010 0.000 0.930 8 E CA 0.346 56.753 56.400 0.012 0.000 0.823 8 E CB 1.922 31.630 29.700 0.013 0.000 1.403 8 E HN 1.984 nan 8.360 nan 0.000 0.415 9 V N 1.071 120.992 119.914 0.011 0.000 3.861 9 V HA 0.348 4.468 4.120 -0.000 0.000 0.454 9 V C -0.917 175.184 176.094 0.012 0.000 1.667 9 V CA -0.180 62.126 62.300 0.010 0.000 1.793 9 V CB -0.051 31.777 31.823 0.010 0.000 1.098 9 V HN 0.520 nan 8.190 nan 0.000 0.544 10 R N 1.983 122.491 120.500 0.013 0.000 2.242 10 R HA 0.451 4.791 4.340 -0.000 0.000 0.334 10 R C 0.084 176.393 176.300 0.016 0.000 1.071 10 R CA 0.086 56.194 56.100 0.014 0.000 0.922 10 R CB 0.799 31.108 30.300 0.014 0.000 1.023 10 R HN 0.598 nan 8.270 nan 0.000 0.458 11 Q N 1.861 121.670 119.800 0.015 0.000 2.199 11 Q HA 0.326 4.666 4.340 -0.000 0.000 0.232 11 Q C -0.324 175.687 176.000 0.018 0.000 0.969 11 Q CA -0.674 55.140 55.803 0.018 0.000 0.925 11 Q CB 1.532 30.280 28.738 0.017 0.000 1.198 11 Q HN 0.365 nan 8.270 nan 0.000 0.494 12 L N -0.101 121.134 121.223 0.021 0.000 2.755 12 L HA 0.405 4.745 4.340 -0.000 0.000 0.243 12 L C -1.201 175.680 176.870 0.018 0.000 1.579 12 L CA -0.438 54.414 54.840 0.020 0.000 1.669 12 L CB 1.270 43.344 42.059 0.025 0.000 2.294 12 L HN 0.502 nan 8.230 nan 0.000 0.588 13 Q N 0.810 120.621 119.800 0.018 0.000 2.322 13 Q HA 0.505 4.845 4.340 -0.000 0.000 0.265 13 Q C -2.491 173.522 176.000 0.022 0.000 0.985 13 Q CA -2.350 53.462 55.803 0.016 0.000 0.849 13 Q CB 1.452 30.196 28.738 0.010 0.000 1.274 13 Q HN 0.298 nan 8.270 nan 0.000 0.449 14 P HA -0.110 nan 4.420 nan 0.000 0.268 14 P C -0.842 176.477 177.300 0.031 0.000 1.189 14 P CA 0.104 63.222 63.100 0.030 0.000 0.771 14 P CB 0.465 32.180 31.700 0.025 0.000 0.822 15 D N 1.880 122.309 120.400 0.047 0.000 2.455 15 D HA -0.014 4.626 4.640 -0.000 0.000 0.241 15 D C 0.396 176.710 176.300 0.022 0.000 1.138 15 D CA 0.190 54.221 54.000 0.051 0.000 0.877 15 D CB 0.333 41.192 40.800 0.099 0.000 1.187 15 D HN 0.241 nan 8.370 nan 0.000 0.451 16 L N 1.628 122.843 121.223 -0.014 0.000 2.984 16 L HA 0.314 4.654 4.340 -0.000 0.000 0.246 16 L C 0.270 177.078 176.870 -0.104 0.000 1.268 16 L CA -0.538 54.274 54.840 -0.047 0.000 1.054 16 L CB 0.142 42.170 42.059 -0.051 0.000 1.393 16 L HN 0.216 nan 8.230 nan 0.000 0.532 17 V N -2.845 117.004 119.914 -0.107 0.000 3.742 17 V HA 0.117 4.237 4.120 -0.000 0.000 0.178 17 V C 0.983 176.982 176.094 -0.158 0.000 1.450 17 V CA 0.077 62.244 62.300 -0.221 0.000 1.165 17 V CB -0.085 31.435 31.823 -0.504 0.000 1.156 17 V HN 0.199 nan 8.190 nan 0.000 0.565 18 Y N 1.248 121.548 120.300 0.001 0.000 2.740 18 Y HA 0.758 5.308 4.550 -0.000 0.000 0.199 18 Y C 1.194 177.127 175.900 0.056 0.000 0.981 18 Y CA 0.567 58.709 58.100 0.070 0.000 1.479 18 Y CB 0.080 38.625 38.460 0.142 0.000 1.152 18 Y HN 0.363 nan 8.280 nan 0.000 0.472 19 G N -1.705 107.262 108.800 0.277 0.000 2.488 19 G HA2 0.384 4.344 3.960 -0.000 0.000 0.301 19 G HA3 0.384 4.344 3.960 -0.000 0.000 0.301 19 G C -1.940 173.042 174.900 0.136 0.000 1.339 19 G CA -0.458 44.737 45.100 0.159 0.000 0.803 19 G HN 0.191 nan 8.290 nan 0.000 0.482 20 D N -1.084 119.377 120.400 0.100 0.000 4.844 20 D HA -0.172 4.468 4.640 -0.000 0.000 0.239 20 D C 1.182 177.538 176.300 0.094 0.000 1.115 20 D CA 0.952 55.008 54.000 0.095 0.000 1.241 20 D CB -0.425 40.443 40.800 0.114 0.000 0.748 20 D HN 0.972 nan 8.370 nan 0.000 0.368 21 V N 4.062 124.019 119.914 0.072 0.000 2.626 21 V HA -0.243 3.877 4.120 -0.000 0.000 0.252 21 V C 2.355 178.490 176.094 0.069 0.000 1.067 21 V CA 2.117 64.454 62.300 0.062 0.000 1.081 21 V CB -0.289 31.561 31.823 0.045 0.000 0.686 21 V HN 0.556 nan 8.190 nan 0.000 0.468 22 L N -0.802 120.468 121.223 0.079 0.000 2.013 22 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 22 L C 2.412 179.352 176.870 0.118 0.000 1.073 22 L CA 2.314 57.208 54.840 0.090 0.000 0.753 22 L CB -1.578 40.536 42.059 0.091 0.000 0.890 22 L HN 0.199 nan 8.230 nan 0.000 0.432 23 V N 0.987 120.987 119.914 0.142 0.000 2.379 23 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 23 V C 2.860 178.964 176.094 0.018 0.000 1.044 23 V CA 2.226 64.581 62.300 0.092 0.000 1.036 23 V CB -1.153 30.766 31.823 0.159 0.000 0.664 23 V HN 0.762 nan 8.190 nan 0.000 0.453 24 T N -1.205 113.382 114.554 0.055 0.000 3.098 24 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 24 T C 1.718 176.439 174.700 0.034 0.000 1.145 24 T CA 1.087 63.213 62.100 0.044 0.000 1.092 24 T CB -0.233 68.668 68.868 0.056 0.000 0.908 24 T HN 0.443 nan 8.240 nan 0.000 0.526 25 A N 0.802 123.658 122.820 0.060 0.000 1.929 25 A HA 0.205 4.525 4.320 -0.000 0.000 0.216 25 A C 1.848 179.487 177.584 0.093 0.000 1.176 25 A CA 0.657 52.733 52.037 0.066 0.000 0.628 25 A CB -0.876 18.171 19.000 0.078 0.000 0.816 25 A HN 0.484 nan 8.150 nan 0.000 0.444 26 F N 0.148 120.052 119.950 -0.077 0.000 2.186 26 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 26 F C 1.758 177.482 175.800 -0.127 0.000 1.090 26 F CA 0.866 58.802 58.000 -0.107 0.000 1.307 26 F CB -0.332 38.565 39.000 -0.172 0.000 1.019 26 F HN 0.192 nan 8.300 nan 0.000 0.489 27 I N 1.166 121.628 120.570 -0.181 0.000 2.248 27 I HA -0.366 3.804 4.170 -0.000 0.000 0.248 27 I C 2.158 178.153 176.117 -0.203 0.000 1.107 27 I CA 1.456 62.603 61.300 -0.254 0.000 1.373 27 I CB -0.830 37.117 38.000 -0.089 0.000 1.055 27 I HN 0.172 nan 8.210 nan 0.000 0.418 28 N N 0.774 119.403 118.700 -0.118 0.000 2.013 28 N HA -0.220 4.520 4.740 -0.000 0.000 0.195 28 N C 1.849 177.284 175.510 -0.125 0.000 1.051 28 N CA 1.679 54.678 53.050 -0.084 0.000 0.851 28 N CB -0.475 37.992 38.487 -0.034 0.000 1.044 28 N HN 0.425 nan 8.380 nan 0.000 0.422 29 K N 0.694 121.011 120.400 -0.139 0.000 2.074 29 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 29 K C 2.079 178.531 176.600 -0.247 0.000 1.048 29 K CA 0.840 57.040 56.287 -0.145 0.000 0.926 29 K CB -0.215 32.246 32.500 -0.065 0.000 0.713 29 K HN 0.114 nan 8.250 nan 0.000 0.444 30 I N 1.381 121.672 120.570 -0.465 0.000 2.093 30 I HA -0.360 3.810 4.170 -0.000 0.000 0.239 30 I C 1.986 177.972 176.117 -0.218 0.000 1.026 30 I CA 1.293 62.326 61.300 -0.445 0.000 1.295 30 I CB -1.269 36.438 38.000 -0.489 0.000 1.007 30 I HN 0.474 nan 8.210 nan 0.000 0.401 31 M N -0.142 119.360 119.600 -0.163 0.000 7.069 31 M HA -0.373 4.107 4.480 -0.000 0.000 0.149 31 M C 0.797 177.057 176.300 -0.068 0.000 0.514 31 M CA 2.316 57.562 55.300 -0.090 0.000 1.266 31 M CB 0.159 32.718 32.600 -0.068 0.000 0.431 31 M HN 0.505 nan 8.290 nan 0.000 0.181 32 R N 0.390 120.864 120.500 -0.043 0.000 2.385 32 R HA 0.081 4.421 4.340 -0.000 0.000 0.148 32 R C -0.702 175.586 176.300 -0.020 0.000 1.086 32 R CA 0.420 56.502 56.100 -0.030 0.000 0.827 32 R CB -0.396 29.888 30.300 -0.026 0.000 1.260 32 R HN 1.014 nan 8.270 nan 0.000 0.617 33 D N -0.478 119.911 120.400 -0.019 0.000 4.370 33 D HA -0.198 4.442 4.640 -0.000 0.000 0.135 33 D C 0.401 176.694 176.300 -0.012 0.000 0.780 33 D CA 1.899 55.891 54.000 -0.014 0.000 1.097 33 D CB -1.244 39.550 40.800 -0.010 0.000 0.577 33 D HN 0.459 nan 8.370 nan 0.000 0.570 34 G N 0.578 109.373 108.800 -0.009 0.000 4.198 34 G HA2 0.429 4.389 3.960 -0.000 0.000 0.282 34 G HA3 0.429 4.389 3.960 -0.000 0.000 0.282 34 G C 0.716 175.612 174.900 -0.007 0.000 1.262 34 G CA -0.018 45.078 45.100 -0.008 0.000 1.473 34 G HN 0.172 nan 8.290 nan 0.000 0.624 35 K N 0.182 120.577 120.400 -0.008 0.000 2.612 35 K HA 0.000 4.320 4.320 -0.000 0.000 0.199 35 K C 1.678 178.275 176.600 -0.004 0.000 1.520 35 K CA -0.032 56.252 56.287 -0.005 0.000 1.039 35 K CB 0.455 32.952 32.500 -0.005 0.000 1.286 35 K HN 0.534 nan 8.250 nan 0.000 0.622 36 K N 0.999 121.394 120.400 -0.008 0.000 2.589 36 K HA -0.058 4.262 4.320 -0.000 0.000 0.195 36 K C 1.107 177.712 176.600 0.009 0.000 1.040 36 K CA 1.005 57.287 56.287 -0.007 0.000 0.950 36 K CB -0.093 32.394 32.500 -0.021 0.000 0.781 36 K HN 0.004 nan 8.250 nan 0.000 0.486 37 N N 1.274 119.977 118.700 0.006 0.000 2.007 37 N HA -0.167 4.573 4.740 -0.000 0.000 0.197 37 N C 1.619 177.140 175.510 0.018 0.000 1.050 37 N CA 1.729 54.783 53.050 0.007 0.000 0.856 37 N CB -0.272 38.214 38.487 -0.001 0.000 1.050 37 N HN 0.192 nan 8.380 nan 0.000 0.423 38 L N 1.385 122.620 121.223 0.020 0.000 2.201 38 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 38 L C 2.431 179.343 176.870 0.069 0.000 1.105 38 L CA 0.931 55.788 54.840 0.029 0.000 0.775 38 L CB -0.828 41.243 42.059 0.021 0.000 0.913 38 L HN 0.095 nan 8.230 nan 0.000 0.440 39 A N 0.256 123.122 122.820 0.077 0.000 1.859 39 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 39 A C 2.507 180.292 177.584 0.334 0.000 1.209 39 A CA 2.543 54.656 52.037 0.127 0.000 0.639 39 A CB -1.203 17.823 19.000 0.043 0.000 0.835 39 A HN 0.395 nan 8.150 nan 0.000 0.450 40 A N -0.805 122.193 122.820 0.296 0.000 1.821 40 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 40 A C 2.172 179.724 177.584 -0.054 0.000 1.216 40 A CA 1.740 54.039 52.037 0.438 0.000 0.615 40 A CB -0.825 18.300 19.000 0.210 0.000 0.862 40 A HN 0.535 nan 8.150 nan 0.000 0.450 41 R N -0.703 119.741 120.500 -0.094 0.000 2.196 41 R HA -0.246 4.094 4.340 -0.000 0.000 0.234 41 R C 2.109 178.288 176.300 -0.201 0.000 1.113 41 R CA 2.240 58.238 56.100 -0.170 0.000 0.899 41 R CB -1.011 29.242 30.300 -0.078 0.000 0.863 41 R HN 0.629 nan 8.270 nan 0.000 0.430 42 I N 0.450 120.974 120.570 -0.077 0.000 2.068 42 I HA -0.376 3.794 4.170 -0.000 0.000 0.238 42 I C 2.489 178.583 176.117 -0.039 0.000 1.046 42 I CA 1.968 63.249 61.300 -0.032 0.000 1.306 42 I CB -0.699 37.318 38.000 0.029 0.000 1.023 42 I HN 0.234 nan 8.210 nan 0.000 0.399 43 F N 1.518 121.511 119.950 0.071 0.000 2.045 43 F HA -0.394 4.133 4.527 0.000 0.000 0.297 43 F C 2.486 178.355 175.800 0.114 0.000 1.114 43 F CA 1.888 59.933 58.000 0.075 0.000 1.207 43 F CB -1.953 37.086 39.000 0.065 0.000 0.964 43 F HN 0.114 nan 8.300 nan 0.000 0.486 44 Y N 1.978 121.416 120.300 -1.437 0.000 2.139 44 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 44 Y C 2.195 177.953 175.900 -0.237 0.000 1.179 44 Y CA 2.171 59.734 58.100 -0.896 0.000 1.161 44 Y CB -1.103 36.773 38.460 -0.974 0.000 0.970 44 Y HN 0.227 nan 8.280 nan 0.000 0.511 45 D N -0.081 120.206 120.400 -0.189 0.000 2.116 45 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 45 D C 2.322 178.559 176.300 -0.105 0.000 0.998 45 D CA 1.690 55.606 54.000 -0.141 0.000 0.836 45 D CB -0.805 39.960 40.800 -0.058 0.000 0.951 45 D HN 0.482 nan 8.370 nan 0.000 0.449 46 A N 0.224 123.032 122.820 -0.020 0.000 2.024 46 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 46 A C 2.477 180.082 177.584 0.035 0.000 1.164 46 A CA 1.427 53.489 52.037 0.041 0.000 0.643 46 A CB -0.856 18.214 19.000 0.116 0.000 0.806 46 A HN 0.381 nan 8.150 nan 0.000 0.451 47 C N -0.675 118.626 119.300 0.001 0.000 2.473 47 C HA -0.045 4.415 4.460 -0.000 0.000 0.279 47 C C 2.528 177.467 174.990 -0.085 0.000 1.250 47 C CA 1.156 60.167 59.018 -0.011 0.000 1.713 47 C CB -1.066 26.646 27.740 -0.048 0.000 2.066 47 C HN 0.601 nan 8.230 nan 0.000 0.474 48 K N 0.646 120.916 120.400 -0.218 0.000 2.360 48 K HA -0.038 4.282 4.320 -0.000 0.000 0.201 48 K C 1.589 178.150 176.600 -0.065 0.000 1.046 48 K CA 0.842 57.040 56.287 -0.148 0.000 0.945 48 K CB -0.082 32.295 32.500 -0.205 0.000 0.750 48 K HN 0.473 nan 8.250 nan 0.000 0.464 49 I N 0.911 121.452 120.570 -0.048 0.000 2.584 49 I HA -0.151 4.019 4.170 -0.000 0.000 0.255 49 I C 1.938 178.064 176.117 0.014 0.000 1.145 49 I CA 0.764 62.059 61.300 -0.008 0.000 1.462 49 I CB -0.612 37.391 38.000 0.006 0.000 1.102 49 I HN 0.073 nan 8.210 nan 0.000 0.433 50 I N 0.935 121.518 120.570 0.022 0.000 2.423 50 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 50 I C 2.461 178.594 176.117 0.027 0.000 1.151 50 I CA 1.210 62.534 61.300 0.041 0.000 1.421 50 I CB -1.027 37.007 38.000 0.056 0.000 1.079 50 I HN 0.345 nan 8.210 nan 0.000 0.431 51 Q N 0.377 120.184 119.800 0.011 0.000 2.049 51 Q HA -0.139 4.201 4.340 -0.000 0.000 0.198 51 Q C 2.043 178.048 176.000 0.009 0.000 0.971 51 Q CA 0.804 56.612 55.803 0.010 0.000 0.833 51 Q CB -0.250 28.489 28.738 0.001 0.000 0.896 51 Q HN 0.441 nan 8.270 nan 0.000 0.434 52 E N 0.975 121.178 120.200 0.006 0.000 2.136 52 E HA -0.213 4.137 4.350 -0.000 0.000 0.208 52 E C 1.803 178.411 176.600 0.012 0.000 1.035 52 E CA 1.298 57.703 56.400 0.008 0.000 0.838 52 E CB 0.111 29.817 29.700 0.010 0.000 0.748 52 E HN 0.193 nan 8.360 nan 0.000 0.459 53 K N -0.494 119.917 120.400 0.018 0.000 2.056 53 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 53 K C 1.201 177.808 176.600 0.012 0.000 1.035 53 K CA 0.501 56.798 56.287 0.016 0.000 0.955 53 K CB -0.620 31.895 32.500 0.025 0.000 0.769 53 K HN 0.013 nan 8.250 nan 0.000 0.447 54 T N 0.395 114.959 114.554 0.016 0.000 2.758 54 T HA 0.373 4.723 4.350 -0.000 0.000 0.285 54 T C 0.616 175.325 174.700 0.015 0.000 0.981 54 T CA -0.534 61.574 62.100 0.013 0.000 0.965 54 T CB 1.108 69.985 68.868 0.016 0.000 0.927 54 T HN 0.341 nan 8.240 nan 0.000 0.448 55 G N 4.218 113.025 108.800 0.012 0.000 3.194 55 G HA2 0.003 3.963 3.960 -0.000 0.000 0.208 55 G HA3 0.003 3.963 3.960 -0.000 0.000 0.208 55 G C 0.451 175.362 174.900 0.018 0.000 1.240 55 G CA 0.106 45.215 45.100 0.014 0.000 1.044 55 G HN 0.571 nan 8.290 nan 0.000 0.495 56 Q N 0.757 120.568 119.800 0.018 0.000 2.278 56 Q HA 0.246 4.586 4.340 -0.000 0.000 0.257 56 Q C -0.313 175.702 176.000 0.026 0.000 0.928 56 Q CA -0.480 55.334 55.803 0.019 0.000 0.932 56 Q CB 1.579 30.326 28.738 0.014 0.000 1.221 56 Q HN 0.273 nan 8.270 nan 0.000 0.434 57 E N 4.469 124.687 120.200 0.029 0.000 2.694 57 E HA -0.102 4.248 4.350 -0.000 0.000 0.250 57 E C -1.324 175.289 176.600 0.022 0.000 0.963 57 E CA -0.510 55.916 56.400 0.043 0.000 0.949 57 E CB 0.339 30.056 29.700 0.029 0.000 0.911 57 E HN 0.310 nan 8.360 nan 0.000 0.500 58 P HA -0.243 nan 4.420 nan 0.000 0.216 58 P C 1.364 178.702 177.300 0.064 0.000 1.150 58 P CA 0.866 64.005 63.100 0.065 0.000 0.843 58 P CB 0.212 31.941 31.700 0.048 0.000 0.787 59 L N 0.522 121.692 121.223 -0.089 0.000 2.012 59 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 59 L C 2.314 179.145 176.870 -0.064 0.000 1.073 59 L CA 2.209 56.908 54.840 -0.235 0.000 0.748 59 L CB -1.500 39.957 42.059 -1.004 0.000 0.891 59 L HN -0.208 nan 8.230 nan 0.000 0.431 60 K N -1.027 119.324 120.400 -0.083 0.000 2.366 60 K HA 0.025 4.345 4.320 -0.000 0.000 0.198 60 K C 1.735 178.329 176.600 -0.011 0.000 1.044 60 K CA 1.059 57.316 56.287 -0.049 0.000 0.973 60 K CB -0.275 32.196 32.500 -0.048 0.000 0.767 60 K HN 0.308 nan 8.250 nan 0.000 0.475 61 V N 0.753 120.688 119.914 0.036 0.000 2.407 61 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 61 V C 1.945 178.101 176.094 0.105 0.000 1.055 61 V CA 1.829 64.170 62.300 0.067 0.000 1.049 61 V CB -0.618 31.263 31.823 0.096 0.000 0.662 61 V HN 0.336 nan 8.190 nan 0.000 0.455 62 F N 1.350 121.300 119.950 -0.000 0.000 2.147 62 F HA 0.021 4.548 4.527 -0.000 0.000 0.291 62 F C 2.341 178.126 175.800 -0.024 0.000 1.093 62 F CA 1.811 59.809 58.000 -0.004 0.000 1.263 62 F CB -0.483 38.526 39.000 0.015 0.000 1.036 62 F HN -0.043 nan 8.300 nan 0.000 0.481 63 K N 0.696 120.904 120.400 -0.320 0.000 2.090 63 K HA -0.361 3.959 4.320 -0.000 0.000 0.218 63 K C 2.219 178.589 176.600 -0.382 0.000 1.055 63 K CA 2.337 58.390 56.287 -0.390 0.000 0.941 63 K CB -0.746 31.658 32.500 -0.161 0.000 0.722 63 K HN 0.407 nan 8.250 nan 0.000 0.458 64 Q N -0.021 119.641 119.800 -0.229 0.000 2.170 64 Q HA -0.020 4.320 4.340 -0.000 0.000 0.203 64 Q C 1.577 177.462 176.000 -0.192 0.000 0.976 64 Q CA 1.807 57.512 55.803 -0.164 0.000 0.858 64 Q CB -0.628 28.060 28.738 -0.083 0.000 0.907 64 Q HN 0.359 nan 8.270 nan 0.000 0.433 65 A N 0.041 122.717 122.820 -0.240 0.000 1.885 65 A HA -0.267 4.053 4.320 -0.000 0.000 0.215 65 A C 2.225 179.680 177.584 -0.215 0.000 1.255 65 A CA 2.511 54.444 52.037 -0.172 0.000 0.692 65 A CB -1.425 17.534 19.000 -0.068 0.000 0.842 65 A HN 0.289 nan 8.150 nan 0.000 0.465 66 V N 0.023 119.699 119.914 -0.397 0.000 2.380 66 V HA -0.188 3.932 4.120 -0.000 0.000 0.251 66 V C 1.902 177.865 176.094 -0.218 0.000 1.063 66 V CA 2.282 64.414 62.300 -0.280 0.000 1.055 66 V CB -0.912 30.714 31.823 -0.328 0.000 0.657 66 V HN 0.615 nan 8.190 nan 0.000 0.455 67 E N -0.121 119.938 120.200 -0.235 0.000 2.379 67 E HA 0.048 4.398 4.350 -0.000 0.000 0.209 67 E C 0.817 177.351 176.600 -0.111 0.000 1.284 67 E CA 0.192 56.495 56.400 -0.161 0.000 1.333 67 E CB -0.419 29.187 29.700 -0.157 0.000 1.307 67 E HN 0.559 nan 8.360 nan 0.000 0.441 68 N N -2.382 116.263 118.700 -0.093 0.000 2.050 68 N HA -0.011 4.729 4.740 -0.000 0.000 0.293 68 N C 0.396 175.901 175.510 -0.008 0.000 1.155 68 N CA 0.370 53.392 53.050 -0.046 0.000 0.731 68 N CB 0.464 38.930 38.487 -0.037 0.000 1.741 68 N HN 0.040 nan 8.380 nan 0.000 0.662 69 V N 0.997 120.905 119.914 -0.011 0.000 3.565 69 V HA 0.225 4.345 4.120 -0.000 0.000 0.260 69 V C 0.763 176.820 176.094 -0.062 0.000 1.231 69 V CA 0.119 62.465 62.300 0.077 0.000 1.100 69 V CB 0.027 31.933 31.823 0.138 0.000 0.807 69 V HN 0.132 nan 8.190 nan 0.000 0.454 70 K N 3.390 123.689 120.400 -0.167 0.000 2.412 70 K HA 0.110 4.430 4.320 -0.000 0.000 0.281 70 K C -2.357 174.057 176.600 -0.310 0.000 1.027 70 K CA -1.453 54.657 56.287 -0.294 0.000 0.989 70 K CB 0.784 33.152 32.500 -0.221 0.000 0.935 70 K HN 0.130 nan 8.250 nan 0.000 0.475 71 P HA 0.028 nan 4.420 nan 0.000 0.266 71 P C -0.778 176.407 177.300 -0.191 0.000 1.215 71 P CA -0.024 62.869 63.100 -0.345 0.000 0.763 71 P CB 1.213 32.651 31.700 -0.438 0.000 0.806 72 R N 2.258 122.686 120.500 -0.119 0.000 2.195 72 R HA 0.351 4.691 4.340 -0.000 0.000 0.197 72 R C 0.952 177.212 176.300 -0.066 0.000 0.990 72 R CA 0.938 56.987 56.100 -0.085 0.000 1.048 72 R CB -0.008 30.256 30.300 -0.061 0.000 0.997 72 R HN 0.482 nan 8.270 nan 0.000 0.502 73 M N -0.101 119.470 119.600 -0.049 0.000 2.602 73 M HA 0.329 4.809 4.480 -0.000 0.000 0.312 73 M C -0.771 175.515 176.300 -0.023 0.000 1.181 73 M CA -0.553 54.727 55.300 -0.033 0.000 0.910 73 M CB 2.753 35.345 32.600 -0.015 0.000 1.723 73 M HN 0.039 nan 8.290 nan 0.000 0.459 74 E N 0.379 120.567 120.200 -0.021 0.000 2.394 74 E HA 0.815 5.165 4.350 -0.000 0.000 0.266 74 E C -1.615 174.988 176.600 0.004 0.000 1.065 74 E CA -1.035 55.361 56.400 -0.008 0.000 0.885 74 E CB 1.878 31.561 29.700 -0.028 0.000 1.659 74 E HN 0.511 nan 8.360 nan 0.000 0.462 75 V N -2.931 116.992 119.914 0.015 0.000 3.264 75 V HA 0.750 4.870 4.120 -0.000 0.000 0.294 75 V C -1.360 174.753 176.094 0.032 0.000 1.429 75 V CA -1.191 61.130 62.300 0.035 0.000 1.053 75 V CB 1.808 33.672 31.823 0.068 0.000 1.128 75 V HN 0.862 nan 8.190 nan 0.000 0.452 76 R N 0.278 120.806 120.500 0.046 0.000 2.668 76 R HA 0.747 5.087 4.340 -0.000 0.000 0.272 76 R C -0.685 175.657 176.300 0.070 0.000 1.019 76 R CA -0.497 55.633 56.100 0.050 0.000 0.894 76 R CB 2.254 32.578 30.300 0.041 0.000 1.228 76 R HN 0.947 nan 8.270 nan 0.000 0.460 77 S N 0.619 116.358 115.700 0.066 0.000 2.681 77 S HA 0.652 5.122 4.470 -0.000 0.000 0.270 77 S C -0.199 174.450 174.600 0.082 0.000 1.209 77 S CA -0.252 57.991 58.200 0.071 0.000 0.988 77 S CB 1.012 64.246 63.200 0.056 0.000 1.006 77 S HN 0.620 nan 8.310 nan 0.000 0.558 78 R N -0.309 120.240 120.500 0.081 0.000 3.135 78 R HA 0.199 4.539 4.340 -0.000 0.000 0.276 78 R C -0.996 175.336 176.300 0.053 0.000 0.925 78 R CA -0.668 55.469 56.100 0.063 0.000 0.809 78 R CB 0.112 30.453 30.300 0.067 0.000 1.511 78 R HN 0.655 nan 8.270 nan 0.000 0.486 79 R N 0.148 120.653 120.500 0.009 0.000 2.751 79 R HA 0.824 5.164 4.340 -0.000 0.000 0.217 79 R C -0.450 175.780 176.300 -0.117 0.000 1.436 79 R CA -0.678 55.423 56.100 0.001 0.000 1.006 79 R CB 0.269 30.570 30.300 0.002 0.000 2.065 79 R HN 0.345 nan 8.270 nan 0.000 0.525 80 V N -2.066 117.797 119.914 -0.085 0.000 2.771 80 V HA 0.074 4.194 4.120 -0.000 0.000 0.278 80 V C -0.477 175.619 176.094 0.003 0.000 1.883 80 V CA -0.524 61.689 62.300 -0.146 0.000 0.867 80 V CB 1.322 32.806 31.823 -0.565 0.000 1.359 80 V HN 0.960 nan 8.190 nan 0.000 0.389 81 G N 0.332 109.143 108.800 0.019 0.000 3.102 81 G HA2 0.535 4.495 3.960 -0.000 0.000 0.264 81 G HA3 0.535 4.495 3.960 -0.000 0.000 0.264 81 G C 0.799 175.767 174.900 0.113 0.000 0.788 81 G CA 1.062 46.196 45.100 0.057 0.000 2.029 81 G HN 1.847 nan 8.290 nan 0.000 0.608 82 G N -0.521 108.368 108.800 0.148 0.000 4.316 82 G HA2 0.491 4.451 3.960 -0.000 0.000 0.196 82 G HA3 0.491 4.451 3.960 -0.000 0.000 0.196 82 G C 0.206 175.207 174.900 0.168 0.000 1.059 82 G CA 0.819 46.017 45.100 0.164 0.000 0.917 82 G HN 1.356 nan 8.290 nan 0.000 0.309 83 A N -0.060 122.944 122.820 0.308 0.000 3.742 83 A HA 0.738 5.058 4.320 -0.000 0.000 0.282 83 A C -1.306 176.489 177.584 0.352 0.000 1.117 83 A CA 0.216 52.391 52.037 0.230 0.000 0.624 83 A CB 0.081 19.106 19.000 0.042 0.000 1.548 83 A HN 1.053 nan 8.150 nan 0.000 0.723 84 N N -0.024 118.836 118.700 0.266 0.000 2.623 84 N HA 0.550 5.290 4.740 -0.000 0.000 0.256 84 N C -1.075 174.622 175.510 0.311 0.000 1.045 84 N CA -0.510 52.707 53.050 0.278 0.000 0.863 84 N CB 0.756 39.314 38.487 0.120 0.000 1.182 84 N HN 0.627 nan 8.380 nan 0.000 0.523 85 Y N 0.655 120.947 120.300 -0.015 0.000 2.344 85 Y HA 0.292 4.842 4.550 -0.000 0.000 0.330 85 Y C 0.564 176.431 175.900 -0.056 0.000 1.330 85 Y CA -1.133 56.929 58.100 -0.063 0.000 1.479 85 Y CB 0.928 39.364 38.460 -0.040 0.000 1.428 85 Y HN 0.319 nan 8.280 nan 0.000 0.544 86 Q N 0.999 120.842 119.800 0.073 0.000 3.258 86 Q HA 0.251 4.591 4.340 -0.000 0.000 0.214 86 Q C -1.574 174.467 176.000 0.070 0.000 0.873 86 Q CA -0.339 55.491 55.803 0.046 0.000 0.752 86 Q CB 2.150 30.891 28.738 0.005 0.000 1.396 86 Q HN 0.402 nan 8.270 nan 0.000 0.463 87 V N 4.082 124.084 119.914 0.146 0.000 2.715 87 V HA 0.283 4.403 4.120 -0.000 0.000 0.299 87 V C -1.964 174.222 176.094 0.153 0.000 1.054 87 V CA -0.784 61.650 62.300 0.223 0.000 1.077 87 V CB 1.015 32.926 31.823 0.146 0.000 0.972 87 V HN 0.513 nan 8.190 nan 0.000 0.484 88 P HA 0.603 nan 4.420 nan 0.000 0.301 88 P C -0.765 176.508 177.300 -0.045 0.000 1.350 88 P CA -0.560 62.565 63.100 0.041 0.000 0.941 88 P CB 2.187 33.915 31.700 0.047 0.000 1.128 89 M N 0.073 119.639 119.600 -0.056 0.000 1.671 89 M HA 0.369 4.849 4.480 -0.000 0.000 0.565 89 M C -0.969 175.285 176.300 -0.076 0.000 2.220 89 M CA -0.641 54.611 55.300 -0.080 0.000 0.546 89 M CB 0.777 33.313 32.600 -0.106 0.000 4.309 89 M HN 0.023 nan 8.290 nan 0.000 0.455 90 E N 0.836 120.982 120.200 -0.091 0.000 3.196 90 E HA 0.617 4.967 4.350 -0.000 0.000 0.268 90 E C -1.043 175.504 176.600 -0.089 0.000 1.430 90 E CA -0.740 55.609 56.400 -0.085 0.000 1.176 90 E CB 1.023 30.670 29.700 -0.088 0.000 1.228 90 E HN 0.343 nan 8.360 nan 0.000 0.730 91 V N 0.006 119.867 119.914 -0.088 0.000 2.971 91 V HA 0.296 4.416 4.120 -0.000 0.000 0.309 91 V C -0.645 175.396 176.094 -0.089 0.000 1.130 91 V CA -0.880 61.365 62.300 -0.091 0.000 0.964 91 V CB 2.066 33.830 31.823 -0.097 0.000 1.029 91 V HN 0.540 nan 8.190 nan 0.000 0.427 92 S N 3.061 118.709 115.700 -0.086 0.000 2.565 92 S HA 0.567 5.037 4.470 -0.000 0.000 0.290 92 S C -1.525 173.031 174.600 -0.073 0.000 1.150 92 S CA -1.642 56.514 58.200 -0.074 0.000 1.058 92 S CB 1.900 65.062 63.200 -0.065 0.000 1.032 92 S HN 0.638 nan 8.310 nan 0.000 0.510 93 P HA -0.150 nan 4.420 nan 0.000 0.205 93 P C 0.887 178.156 177.300 -0.052 0.000 1.181 93 P CA 1.320 64.386 63.100 -0.056 0.000 0.933 93 P CB -0.047 31.628 31.700 -0.040 0.000 0.775 94 R N -0.589 119.891 120.500 -0.034 0.000 2.303 94 R HA -0.083 4.257 4.340 -0.000 0.000 0.225 94 R C 2.642 178.923 176.300 -0.031 0.000 1.114 94 R CA 1.007 57.093 56.100 -0.023 0.000 1.007 94 R CB -0.319 29.975 30.300 -0.009 0.000 0.861 94 R HN 0.299 nan 8.270 nan 0.000 0.471 95 R N 0.389 120.860 120.500 -0.048 0.000 2.062 95 R HA -0.062 4.278 4.340 -0.000 0.000 0.218 95 R C 2.268 178.509 176.300 -0.099 0.000 1.161 95 R CA 1.042 57.107 56.100 -0.059 0.000 0.994 95 R CB -0.152 30.114 30.300 -0.058 0.000 0.888 95 R HN 0.311 nan 8.270 nan 0.000 0.442 96 Q N 1.032 120.759 119.800 -0.123 0.000 2.439 96 Q HA -0.214 4.126 4.340 -0.000 0.000 0.211 96 Q C 1.885 177.781 176.000 -0.173 0.000 0.978 96 Q CA 1.369 57.062 55.803 -0.182 0.000 0.897 96 Q CB -0.102 28.533 28.738 -0.172 0.000 0.956 96 Q HN 0.418 nan 8.270 nan 0.000 0.483 97 Q N 1.400 121.134 119.800 -0.110 0.000 1.961 97 Q HA -0.122 4.218 4.340 -0.000 0.000 0.197 97 Q C 1.912 177.869 176.000 -0.072 0.000 0.977 97 Q CA 1.561 57.319 55.803 -0.075 0.000 0.830 97 Q CB -0.059 28.661 28.738 -0.031 0.000 0.896 97 Q HN 0.406 nan 8.270 nan 0.000 0.437 98 S N 1.989 117.666 115.700 -0.040 0.000 2.404 98 S HA -0.262 4.208 4.470 -0.000 0.000 0.230 98 S C 2.078 176.657 174.600 -0.034 0.000 1.046 98 S CA 1.994 60.191 58.200 -0.005 0.000 1.135 98 S CB -0.996 62.208 63.200 0.006 0.000 1.056 98 S HN 0.393 nan 8.310 nan 0.000 0.426 99 L N 1.837 123.012 121.223 -0.080 0.000 1.933 99 L HA -0.224 4.116 4.340 -0.000 0.000 0.220 99 L C 2.917 179.649 176.870 -0.230 0.000 1.078 99 L CA 1.464 56.231 54.840 -0.122 0.000 0.773 99 L CB -1.273 40.660 42.059 -0.210 0.000 0.890 99 L HN 0.406 nan 8.230 nan 0.000 0.434 100 A N 0.139 122.712 122.820 -0.412 0.000 1.984 100 A HA -0.281 4.039 4.320 -0.000 0.000 0.224 100 A C 2.246 179.713 177.584 -0.195 0.000 1.256 100 A CA 2.485 54.273 52.037 -0.415 0.000 0.679 100 A CB -1.170 17.638 19.000 -0.320 0.000 0.829 100 A HN 0.440 nan 8.150 nan 0.000 0.483 101 L N -1.576 119.481 121.223 -0.277 0.000 1.948 101 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 101 L C 2.801 179.390 176.870 -0.469 0.000 1.074 101 L CA 1.884 56.304 54.840 -0.698 0.000 0.753 101 L CB -0.719 40.844 42.059 -0.826 0.000 0.888 101 L HN 0.382 nan 8.230 nan 0.000 0.432 102 R N -0.841 119.665 120.500 0.008 0.000 2.174 102 R HA -0.255 4.085 4.340 -0.000 0.000 0.253 102 R C 2.022 178.480 176.300 0.264 0.000 1.165 102 R CA 1.932 58.187 56.100 0.258 0.000 0.984 102 R CB -0.693 29.751 30.300 0.241 0.000 0.873 102 R HN 0.374 nan 8.270 nan 0.000 0.456 103 W N 0.937 122.212 121.300 -0.042 0.000 2.350 103 W HA -0.085 4.575 4.660 0.000 0.000 0.289 103 W C 1.905 178.411 176.519 -0.022 0.000 1.215 103 W CA 0.742 58.069 57.345 -0.030 0.000 1.236 103 W CB -0.312 29.120 29.460 -0.047 0.000 1.130 103 W HN 0.032 nan 8.180 nan 0.000 0.541 104 L N -0.728 120.590 121.223 0.159 0.000 2.056 104 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 104 L C 2.219 179.171 176.870 0.136 0.000 1.078 104 L CA 1.264 56.169 54.840 0.107 0.000 0.749 104 L CB -1.911 40.156 42.059 0.013 0.000 0.901 104 L HN -0.117 nan 8.230 nan 0.000 0.433 105 V N 0.078 120.115 119.914 0.204 0.000 2.278 105 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 105 V C 2.581 178.725 176.094 0.083 0.000 1.062 105 V CA 1.946 64.354 62.300 0.180 0.000 1.038 105 V CB -0.761 31.187 31.823 0.208 0.000 0.646 105 V HN 0.486 nan 8.190 nan 0.000 0.447 106 Q N -0.131 119.699 119.800 0.049 0.000 1.984 106 Q HA 0.042 4.382 4.340 -0.000 0.000 0.196 106 Q C 2.474 178.455 176.000 -0.032 0.000 0.975 106 Q CA 1.425 57.220 55.803 -0.013 0.000 0.827 106 Q CB -0.601 28.095 28.738 -0.070 0.000 0.894 106 Q HN 0.583 nan 8.270 nan 0.000 0.438 107 A N 1.291 124.080 122.820 -0.052 0.000 1.927 107 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 107 A C 2.274 179.851 177.584 -0.011 0.000 1.185 107 A CA 2.063 54.072 52.037 -0.046 0.000 0.639 107 A CB -1.048 17.929 19.000 -0.039 0.000 0.820 107 A HN 0.424 nan 8.150 nan 0.000 0.451 108 A N -0.785 122.042 122.820 0.011 0.000 1.929 108 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 108 A C 1.762 179.342 177.584 -0.007 0.000 1.176 108 A CA 1.212 53.254 52.037 0.009 0.000 0.628 108 A CB -0.438 18.580 19.000 0.030 0.000 0.816 108 A HN 0.507 nan 8.150 nan 0.000 0.444 109 N N -0.262 118.438 118.700 0.000 0.000 2.567 109 N HA -0.007 4.733 4.740 -0.000 0.000 0.195 109 N C 1.049 176.550 175.510 -0.016 0.000 1.242 109 N CA 0.521 53.568 53.050 -0.006 0.000 0.884 109 N CB 0.139 38.628 38.487 0.004 0.000 1.007 109 N HN 0.672 nan 8.380 nan 0.000 0.450 110 Q N -0.779 119.008 119.800 -0.021 0.000 2.342 110 Q HA 0.185 4.525 4.340 -0.000 0.000 0.261 110 Q C 0.193 176.182 176.000 -0.018 0.000 0.841 110 Q CA -0.338 55.450 55.803 -0.024 0.000 0.969 110 Q CB 1.020 29.738 28.738 -0.034 0.000 1.136 110 Q HN 0.165 nan 8.270 nan 0.000 0.528 111 R N 2.030 122.519 120.500 -0.018 0.000 2.919 111 R HA -0.059 4.281 4.340 -0.000 0.000 0.271 111 R C -1.543 174.749 176.300 -0.013 0.000 0.995 111 R CA -0.251 55.842 56.100 -0.011 0.000 1.158 111 R CB -0.285 29.996 30.300 -0.032 0.000 1.071 111 R HN 0.097 nan 8.270 nan 0.000 0.476 112 P HA -0.098 nan 4.420 nan 0.000 0.216 112 P C 0.021 177.316 177.300 -0.008 0.000 1.153 112 P CA 1.241 64.346 63.100 0.008 0.000 0.844 112 P CB 0.246 31.966 31.700 0.034 0.000 0.787 113 E N 0.551 120.730 120.200 -0.034 0.000 4.252 113 E HA 0.051 4.401 4.350 -0.000 0.000 0.504 113 E C 0.844 177.416 176.600 -0.047 0.000 1.537 113 E CA 0.690 57.058 56.400 -0.053 0.000 3.138 113 E CB -0.039 29.579 29.700 -0.137 0.000 1.223 113 E HN 0.074 nan 8.360 nan 0.000 0.580 114 R N -0.920 119.551 120.500 -0.050 0.000 2.490 114 R HA 0.352 4.692 4.340 -0.000 0.000 0.410 114 R C -0.700 175.584 176.300 -0.026 0.000 0.876 114 R CA -0.144 55.937 56.100 -0.031 0.000 1.061 114 R CB 0.533 30.824 30.300 -0.016 0.000 1.553 114 R HN 0.118 nan 8.270 nan 0.000 0.593 115 R N -0.920 119.557 120.500 -0.038 0.000 2.736 115 R HA 0.309 4.649 4.340 -0.000 0.000 0.250 115 R C 0.357 176.645 176.300 -0.020 0.000 1.098 115 R CA 0.053 56.142 56.100 -0.018 0.000 0.978 115 R CB 0.993 31.290 30.300 -0.005 0.000 1.263 115 R HN 0.116 nan 8.270 nan 0.000 0.460 116 A N 2.522 125.346 122.820 0.007 0.000 1.861 116 A HA -0.386 3.934 4.320 -0.000 0.000 0.248 116 A C 2.018 179.617 177.584 0.024 0.000 2.075 116 A CA 3.218 55.271 52.037 0.028 0.000 0.818 116 A CB -1.344 17.695 19.000 0.065 0.000 0.844 116 A HN 1.039 nan 8.150 nan 0.000 0.498 117 A N -1.245 121.601 122.820 0.043 0.000 2.459 117 A HA -0.244 4.076 4.320 -0.000 0.000 0.242 117 A C 2.297 179.888 177.584 0.011 0.000 1.846 117 A CA 4.492 56.555 52.037 0.043 0.000 1.011 117 A CB -1.916 17.104 19.000 0.034 0.000 0.686 117 A HN 1.810 nan 8.150 nan 0.000 0.510 118 V N -0.971 118.904 119.914 -0.065 0.000 2.277 118 V HA -0.186 3.934 4.120 -0.000 0.000 0.203 118 V C 2.365 178.161 176.094 -0.496 0.000 0.984 118 V CA 2.337 64.470 62.300 -0.278 0.000 1.076 118 V CB -1.629 29.974 31.823 -0.367 0.000 0.681 118 V HN 1.020 nan 8.190 nan 0.000 0.468 119 R N 0.540 120.680 120.500 -0.600 0.000 2.365 119 R HA -0.337 4.003 4.340 -0.000 0.000 0.230 119 R C 1.982 178.194 176.300 -0.147 0.000 1.047 119 R CA 2.868 58.763 56.100 -0.342 0.000 0.825 119 R CB -1.948 28.255 30.300 -0.162 0.000 0.972 119 R HN 0.495 nan 8.270 nan 0.000 0.396 120 I N 1.619 122.147 120.570 -0.069 0.000 2.052 120 I HA -0.268 3.902 4.170 -0.000 0.000 0.235 120 I C 3.018 179.169 176.117 0.057 0.000 1.046 120 I CA 2.106 63.416 61.300 0.016 0.000 1.308 120 I CB -0.944 37.078 38.000 0.038 0.000 1.031 120 I HN 0.564 nan 8.210 nan 0.000 0.395 121 A N -0.067 122.796 122.820 0.070 0.000 1.870 121 A HA -0.351 3.969 4.320 -0.000 0.000 0.219 121 A C 2.248 179.958 177.584 0.211 0.000 1.224 121 A CA 2.586 54.710 52.037 0.146 0.000 0.650 121 A CB -1.691 17.419 19.000 0.183 0.000 0.836 121 A HN 0.662 nan 8.150 nan 0.000 0.454 122 H N -1.463 117.629 119.070 0.035 0.000 2.292 122 H HA -0.234 4.322 4.556 -0.000 0.000 0.292 122 H C 2.266 177.611 175.328 0.028 0.000 1.100 122 H CA 1.550 57.614 56.048 0.027 0.000 1.238 122 H CB -0.082 29.692 29.762 0.021 0.000 1.355 122 H HN 0.650 nan 8.280 nan 0.000 0.484 123 E N 1.696 121.993 120.200 0.162 0.000 2.058 123 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 123 E C 2.329 178.982 176.600 0.088 0.000 0.997 123 E CA 1.052 57.509 56.400 0.095 0.000 0.801 123 E CB -0.442 29.295 29.700 0.062 0.000 0.746 123 E HN 0.489 nan 8.360 nan 0.000 0.450 124 L N -0.751 120.531 121.223 0.099 0.000 2.089 124 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 124 L C 2.373 179.286 176.870 0.073 0.000 1.079 124 L CA 1.511 56.409 54.840 0.098 0.000 0.758 124 L CB -0.661 41.468 42.059 0.117 0.000 0.891 124 L HN 0.197 nan 8.230 nan 0.000 0.433 125 M N -0.599 119.044 119.600 0.071 0.000 2.476 125 M HA -0.042 4.438 4.480 -0.000 0.000 0.262 125 M C 1.359 177.684 176.300 0.041 0.000 1.111 125 M CA 0.956 56.284 55.300 0.046 0.000 1.127 125 M CB -0.344 32.280 32.600 0.039 0.000 1.376 125 M HN 0.011 nan 8.290 nan 0.000 0.465 126 D N 0.564 120.998 120.400 0.056 0.000 2.311 126 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 126 D C 1.811 178.135 176.300 0.039 0.000 0.972 126 D CA 1.374 55.401 54.000 0.046 0.000 0.887 126 D CB -0.035 40.796 40.800 0.051 0.000 0.915 126 D HN 0.400 nan 8.370 nan 0.000 0.497 127 A N 0.692 123.539 122.820 0.045 0.000 1.884 127 A HA 0.334 4.654 4.320 -0.000 0.000 0.212 127 A C 1.929 179.524 177.584 0.019 0.000 1.265 127 A CA 0.774 52.835 52.037 0.039 0.000 0.626 127 A CB -0.597 18.430 19.000 0.044 0.000 0.943 127 A HN 0.140 nan 8.150 nan 0.000 0.466 128 A N -0.764 122.065 122.820 0.015 0.000 2.081 128 A HA 0.253 4.573 4.320 -0.000 0.000 0.213 128 A C 0.867 178.453 177.584 0.003 0.000 1.374 128 A CA 1.435 53.473 52.037 0.003 0.000 1.203 128 A CB -0.691 18.312 19.000 0.005 0.000 0.786 128 A HN 0.712 nan 8.150 nan 0.000 0.535 129 E N -2.764 117.440 120.200 0.006 0.000 2.967 129 E HA 0.304 4.654 4.350 -0.000 0.000 0.287 129 E C 0.490 177.095 176.600 0.007 0.000 1.132 129 E CA 0.437 56.839 56.400 0.004 0.000 2.067 129 E CB -0.245 29.458 29.700 0.004 0.000 2.121 129 E HN 0.762 nan 8.360 nan 0.000 1.046 130 G N 2.113 110.920 108.800 0.012 0.000 3.181 130 G HA2 0.017 3.977 3.960 -0.000 0.000 0.230 130 G HA3 0.017 3.977 3.960 -0.000 0.000 0.230 130 G C -0.412 174.495 174.900 0.012 0.000 2.154 130 G CA 0.124 45.233 45.100 0.014 0.000 1.020 130 G HN 0.146 nan 8.290 nan 0.000 0.494 131 K N -0.266 120.143 120.400 0.015 0.000 2.826 131 K HA 0.578 4.898 4.320 -0.000 0.000 0.206 131 K C 0.626 177.236 176.600 0.017 0.000 1.116 131 K CA -0.153 56.142 56.287 0.014 0.000 1.045 131 K CB 1.538 34.047 32.500 0.014 0.000 0.758 131 K HN 0.462 nan 8.250 nan 0.000 0.465 132 G N -0.674 108.133 108.800 0.012 0.000 2.600 132 G HA2 0.466 4.426 3.960 -0.000 0.000 0.303 132 G HA3 0.466 4.426 3.960 -0.000 0.000 0.303 132 G C 0.473 175.353 174.900 -0.032 0.000 1.253 132 G CA -0.694 44.408 45.100 0.004 0.000 0.974 132 G HN 0.083 nan 8.290 nan 0.000 0.483 133 G N -0.386 108.382 108.800 -0.054 0.000 2.408 133 G HA2 0.163 4.123 3.960 -0.000 0.000 0.217 133 G HA3 0.163 4.123 3.960 -0.000 0.000 0.217 133 G C 1.656 176.432 174.900 -0.207 0.000 1.150 133 G CA 1.915 46.949 45.100 -0.110 0.000 0.776 133 G HN 0.938 nan 8.290 nan 0.000 0.542 134 A N -0.008 122.695 122.820 -0.194 0.000 1.871 134 A HA 0.322 4.642 4.320 -0.000 0.000 0.211 134 A C 2.510 180.022 177.584 -0.120 0.000 1.207 134 A CA 1.239 53.064 52.037 -0.353 0.000 0.620 134 A CB -0.616 18.331 19.000 -0.087 0.000 0.860 134 A HN 0.169 nan 8.150 nan 0.000 0.450 135 V N 1.454 121.412 119.914 0.073 0.000 2.220 135 V HA -0.379 3.741 4.120 -0.000 0.000 0.250 135 V C 2.675 178.826 176.094 0.095 0.000 1.053 135 V CA 2.576 64.959 62.300 0.138 0.000 1.019 135 V CB -0.791 31.076 31.823 0.074 0.000 0.646 135 V HN 0.611 nan 8.190 nan 0.000 0.455 136 K N 0.495 120.903 120.400 0.013 0.000 2.127 136 K HA -0.291 4.029 4.320 -0.000 0.000 0.212 136 K C 2.099 178.681 176.600 -0.029 0.000 1.050 136 K CA 2.180 58.461 56.287 -0.009 0.000 0.929 136 K CB -0.620 31.858 32.500 -0.037 0.000 0.715 136 K HN 0.566 nan 8.250 nan 0.000 0.457 137 K N 0.501 120.803 120.400 -0.163 0.000 2.077 137 K HA -0.220 4.100 4.320 -0.000 0.000 0.213 137 K C 2.340 178.975 176.600 0.059 0.000 1.051 137 K CA 1.972 58.068 56.287 -0.318 0.000 0.929 137 K CB -0.215 31.593 32.500 -1.153 0.000 0.715 137 K HN 0.230 nan 8.250 nan 0.000 0.451 138 K N 1.517 122.147 120.400 0.382 0.000 2.026 138 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 138 K C 1.823 178.539 176.600 0.193 0.000 1.048 138 K CA 1.734 58.296 56.287 0.459 0.000 0.929 138 K CB 0.004 32.712 32.500 0.347 0.000 0.713 138 K HN 0.199 nan 8.250 nan 0.000 0.439 139 E N 0.418 120.689 120.200 0.119 0.000 2.114 139 E HA -0.260 4.090 4.350 -0.000 0.000 0.199 139 E C 1.739 178.371 176.600 0.054 0.000 1.008 139 E CA 1.958 58.396 56.400 0.063 0.000 0.810 139 E CB -0.138 29.584 29.700 0.036 0.000 0.739 139 E HN 0.446 nan 8.360 nan 0.000 0.456 140 D N -0.244 120.187 120.400 0.052 0.000 2.162 140 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 140 D C 1.933 178.272 176.300 0.064 0.000 0.964 140 D CA 0.666 54.689 54.000 0.039 0.000 0.847 140 D CB 0.282 41.088 40.800 0.009 0.000 0.988 140 D HN -0.046 nan 8.370 nan 0.000 0.480 141 V N 0.972 120.954 119.914 0.114 0.000 2.282 141 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 141 V C 2.176 178.321 176.094 0.086 0.000 1.057 141 V CA 2.141 64.522 62.300 0.135 0.000 1.032 141 V CB -0.756 31.211 31.823 0.241 0.000 0.645 141 V HN 0.288 nan 8.190 nan 0.000 0.447 142 E N 0.189 120.435 120.200 0.076 0.000 2.051 142 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 142 E C 2.398 179.020 176.600 0.037 0.000 0.991 142 E CA 1.385 57.812 56.400 0.044 0.000 0.799 142 E CB -0.340 29.382 29.700 0.036 0.000 0.748 142 E HN 0.512 nan 8.360 nan 0.000 0.449 143 R N 0.772 121.295 120.500 0.038 0.000 2.112 143 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 143 R C 2.170 178.490 176.300 0.033 0.000 1.137 143 R CA 1.958 58.075 56.100 0.030 0.000 0.944 143 R CB -0.140 30.175 30.300 0.026 0.000 0.857 143 R HN 0.137 nan 8.270 nan 0.000 0.435 144 M N -0.158 119.466 119.600 0.039 0.000 2.435 144 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 144 M C 1.941 178.271 176.300 0.050 0.000 1.065 144 M CA 1.442 56.768 55.300 0.042 0.000 1.076 144 M CB -0.690 31.937 32.600 0.045 0.000 1.403 144 M HN 0.410 nan 8.290 nan 0.000 0.454 145 A N -0.974 121.874 122.820 0.046 0.000 2.010 145 A HA 0.135 4.455 4.320 -0.000 0.000 0.210 145 A C 1.471 179.074 177.584 0.032 0.000 1.479 145 A CA 1.157 53.221 52.037 0.046 0.000 0.748 145 A CB -0.180 18.839 19.000 0.031 0.000 1.125 145 A HN 0.308 nan 8.150 nan 0.000 0.522 146 E N -1.093 119.118 120.200 0.019 0.000 3.669 146 E HA -0.286 4.064 4.350 -0.000 0.000 0.355 146 E C 0.285 176.880 176.600 -0.009 0.000 1.404 146 E CA 2.252 58.657 56.400 0.008 0.000 1.689 146 E CB -1.512 28.196 29.700 0.014 0.000 1.592 146 E HN 1.429 nan 8.360 nan 0.000 0.353 147 A N 0.511 123.325 122.820 -0.011 0.000 2.375 147 A HA 0.699 5.019 4.320 -0.000 0.000 0.291 147 A C -0.732 176.813 177.584 -0.065 0.000 1.160 147 A CA 0.128 52.141 52.037 -0.041 0.000 0.747 147 A CB 0.729 19.709 19.000 -0.033 0.000 1.170 147 A HN 0.412 nan 8.150 nan 0.000 0.458 148 N N 1.152 119.757 118.700 -0.159 0.000 2.536 148 N HA 0.090 4.830 4.740 -0.000 0.000 0.286 148 N C 0.261 175.299 175.510 -0.786 0.000 1.577 148 N CA -0.315 52.504 53.050 -0.386 0.000 0.883 148 N CB 0.823 39.211 38.487 -0.166 0.000 1.390 148 N HN 0.534 nan 8.380 nan 0.000 0.491 149 R N 0.707 120.948 120.500 -0.431 0.000 2.357 149 R HA 0.086 4.426 4.340 -0.000 0.000 0.202 149 R C 1.801 177.884 176.300 -0.362 0.000 1.047 149 R CA 0.304 56.193 56.100 -0.352 0.000 1.034 149 R CB -0.243 29.955 30.300 -0.169 0.000 0.875 149 R HN 0.230 nan 8.270 nan 0.000 0.473 150 A N 0.014 122.535 122.820 -0.499 0.000 2.248 150 A HA -0.113 4.207 4.320 -0.000 0.000 0.210 150 A C 0.701 178.352 177.584 0.112 0.000 1.174 150 A CA 0.933 52.894 52.037 -0.126 0.000 0.750 150 A CB -0.521 18.552 19.000 0.121 0.000 0.780 150 A HN 0.624 nan 8.150 nan 0.000 0.478 151 Y N -6.067 114.229 120.300 -0.006 0.000 2.633 151 Y HA 0.466 5.016 4.550 -0.000 0.000 0.298 151 Y C 1.866 177.343 175.900 -0.705 0.000 0.951 151 Y CA -0.300 57.656 58.100 -0.239 0.000 1.079 151 Y CB -0.539 37.879 38.460 -0.070 0.000 1.430 151 Y HN 0.040 nan 8.280 nan 0.000 0.590 152 A N 2.212 124.773 122.820 -0.433 0.000 2.042 152 A HA -0.348 3.972 4.320 -0.000 0.000 0.222 152 A C 1.832 179.272 177.584 -0.239 0.000 1.167 152 A CA 2.561 54.434 52.037 -0.273 0.000 0.649 152 A CB -1.461 17.407 19.000 -0.220 0.000 0.809 152 A HN 0.855 nan 8.150 nan 0.000 0.457 153 H N -2.528 116.511 119.070 -0.050 0.000 2.456 153 H HA -0.237 4.319 4.556 0.000 0.000 0.288 153 H C 0.454 175.911 175.328 0.214 0.000 1.130 153 H CA 1.715 57.755 56.048 -0.013 0.000 1.173 153 H CB -1.010 28.656 29.762 -0.159 0.000 1.350 153 H HN 0.654 nan 8.280 nan 0.000 0.498 154 Y N 1.108 121.407 120.300 -0.001 0.000 2.700 154 Y HA 0.347 4.897 4.550 -0.000 0.000 0.333 154 Y C 0.965 176.920 175.900 0.092 0.000 1.036 154 Y CA -1.056 57.144 58.100 0.168 0.000 1.287 154 Y CB 0.689 39.286 38.460 0.229 0.000 1.132 154 Y HN 0.114 nan 8.280 nan 0.000 0.510 155 R N 2.776 123.399 120.500 0.204 0.000 2.064 155 R HA 0.011 4.351 4.340 -0.000 0.000 0.210 155 R C 0.161 176.211 176.300 -0.417 0.000 1.221 155 R CA 0.461 56.500 56.100 -0.101 0.000 1.055 155 R CB 0.084 30.347 30.300 -0.062 0.000 0.946 155 R HN 0.741 nan 8.270 nan 0.000 0.459 156 W N 0.000 121.321 121.300 0.036 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.351 57.345 0.010 0.000 1.226 156 W CB 0.000 29.455 29.460 -0.009 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535