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 2prr_1_G DATA FIRST_RESID 5 DATA SEQUENCE AHPISRYPVP ELAALPDDIR QRILEVQDKA GFVPNVFLTL AHRPDEFRAF DATA SEQUENCE FAYHDALXLK DGGLTKGERE XIVVATSAAN QCLYCVVAHG AILRIYEKKP DATA SEQUENCE LVADQVAVNY LKADIPPRQR AXLDFALKVC KASHEVNEAD FEALREHGFT DATA SEQUENCE DEDAWDIAAI TAFFGLSNRX ANTIGXRPND EFFLXGRVP 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.549 177.584 -0.058 0.000 1.274 5 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 5 A CB 0.000 19.015 19.000 0.024 0.000 0.831 6 H N 1.120 120.209 119.070 0.031 0.000 2.928 6 H HA 0.242 4.798 4.556 0.001 0.000 0.338 6 H C -2.033 173.325 175.328 0.050 0.000 1.047 6 H CA 0.069 56.139 56.048 0.037 0.000 1.435 6 H CB 0.059 29.848 29.762 0.044 0.000 1.428 6 H HN 0.407 nan 8.280 nan 0.000 0.590 7 P HA 0.008 nan 4.420 nan 0.000 0.272 7 P C 1.218 178.596 177.300 0.130 0.000 1.223 7 P CA -0.155 63.010 63.100 0.109 0.000 0.784 7 P CB 0.606 32.347 31.700 0.068 0.000 0.923 8 I N -2.232 118.410 120.570 0.120 0.000 3.728 8 I HA 0.256 4.426 4.170 0.001 0.000 0.307 8 I C 0.461 176.636 176.117 0.098 0.000 1.276 8 I CA 0.368 61.749 61.300 0.134 0.000 1.285 8 I CB 0.243 38.338 38.000 0.158 0.000 1.038 8 I HN 0.145 nan 8.210 nan 0.000 0.445 9 S N 0.284 116.029 115.700 0.074 0.000 2.565 9 S HA 0.359 4.830 4.470 0.001 0.000 0.269 9 S C 0.375 174.997 174.600 0.038 0.000 1.153 9 S CA -0.821 57.414 58.200 0.059 0.000 0.835 9 S CB 1.852 65.087 63.200 0.057 0.000 1.122 9 S HN 0.331 nan 8.310 nan 0.000 0.462 10 R N 0.787 121.308 120.500 0.035 0.000 2.148 10 R HA 0.081 4.421 4.340 0.001 0.000 0.223 10 R C -0.422 175.745 176.300 -0.222 0.000 1.088 10 R CA 1.045 57.099 56.100 -0.078 0.000 0.985 10 R CB -0.065 30.181 30.300 -0.090 0.000 0.880 10 R HN 0.640 nan 8.270 nan 0.000 0.451 11 Y N 0.329 120.550 120.300 -0.131 0.000 2.519 11 Y HA 0.377 4.928 4.550 0.001 0.000 0.324 11 Y C -1.865 173.898 175.900 -0.229 0.000 1.214 11 Y CA -2.857 55.100 58.100 -0.239 0.000 1.260 11 Y CB 0.499 38.707 38.460 -0.420 0.000 1.311 11 Y HN 0.002 nan 8.280 nan 0.000 0.505 12 P HA 0.065 nan 4.420 nan 0.000 0.266 12 P C -1.315 176.011 177.300 0.044 0.000 1.195 12 P CA 0.083 63.187 63.100 0.006 0.000 0.768 12 P CB 0.449 32.235 31.700 0.143 0.000 0.838 13 V N 5.543 125.508 119.914 0.085 0.000 2.350 13 V HA 0.297 4.417 4.120 0.001 0.000 0.285 13 V C -1.723 174.437 176.094 0.109 0.000 1.014 13 V CA -1.538 60.825 62.300 0.105 0.000 0.831 13 V CB 1.039 32.916 31.823 0.091 0.000 1.000 13 V HN 0.619 nan 8.190 nan 0.000 0.433 14 P HA 0.284 nan 4.420 nan 0.000 0.272 14 P C -0.370 176.966 177.300 0.060 0.000 1.223 14 P CA -0.403 62.746 63.100 0.083 0.000 0.784 14 P CB 0.972 32.711 31.700 0.065 0.000 0.923 15 E N 0.994 121.219 120.200 0.042 0.000 2.366 15 E HA 0.096 4.446 4.350 0.001 0.000 0.266 15 E C 1.451 178.061 176.600 0.017 0.000 1.051 15 E CA -0.385 56.034 56.400 0.032 0.000 0.884 15 E CB 0.870 30.585 29.700 0.025 0.000 1.006 15 E HN 0.389 nan 8.360 nan 0.000 0.417 16 L N 1.499 122.730 121.223 0.013 0.000 2.079 16 L HA -0.249 4.091 4.340 0.001 0.000 0.210 16 L C 2.289 179.151 176.870 -0.012 0.000 1.081 16 L CA 1.542 56.380 54.840 -0.004 0.000 0.752 16 L CB -0.514 41.543 42.059 -0.004 0.000 0.896 16 L HN 0.588 nan 8.230 nan 0.000 0.433 17 A N 0.214 123.032 122.820 -0.004 0.000 1.948 17 A HA -0.203 4.117 4.320 0.001 0.000 0.220 17 A C 2.349 179.927 177.584 -0.010 0.000 1.177 17 A CA 1.909 53.943 52.037 -0.006 0.000 0.636 17 A CB -0.642 18.358 19.000 0.000 0.000 0.815 17 A HN 0.416 nan 8.150 nan 0.000 0.449 18 A N -1.252 121.563 122.820 -0.008 0.000 2.238 18 A HA 0.487 4.807 4.320 0.001 0.000 0.208 18 A C 0.724 178.292 177.584 -0.027 0.000 1.177 18 A CA -0.106 51.924 52.037 -0.012 0.000 0.804 18 A CB -0.299 18.699 19.000 -0.002 0.000 0.823 18 A HN 0.418 nan 8.150 nan 0.000 0.482 19 L N 0.350 121.550 121.223 -0.039 0.000 2.343 19 L HA 0.351 4.692 4.340 0.001 0.000 0.275 19 L C -2.347 174.483 176.870 -0.067 0.000 1.056 19 L CA -2.380 52.419 54.840 -0.068 0.000 0.804 19 L CB 1.035 43.036 42.059 -0.096 0.000 1.203 19 L HN -0.033 nan 8.230 nan 0.000 0.440 20 P HA -0.060 nan 4.420 nan 0.000 0.263 20 P C 0.387 177.654 177.300 -0.056 0.000 1.175 20 P CA 0.172 63.237 63.100 -0.060 0.000 0.761 20 P CB 0.469 32.131 31.700 -0.064 0.000 0.794 21 D N 1.089 121.469 120.400 -0.034 0.000 2.172 21 D HA -0.202 4.439 4.640 0.001 0.000 0.196 21 D C 1.500 177.786 176.300 -0.024 0.000 0.999 21 D CA 1.828 55.812 54.000 -0.026 0.000 0.856 21 D CB -0.528 40.263 40.800 -0.015 0.000 0.934 21 D HN 0.680 nan 8.370 nan 0.000 0.453 22 D N 0.043 120.434 120.400 -0.016 0.000 2.183 22 D HA -0.074 4.567 4.640 0.001 0.000 0.203 22 D C 2.139 178.443 176.300 0.006 0.000 0.969 22 D CA 0.513 54.516 54.000 0.006 0.000 0.842 22 D CB -0.521 40.297 40.800 0.030 0.000 0.957 22 D HN 0.378 nan 8.370 nan 0.000 0.484 23 I N 0.324 120.861 120.570 -0.056 0.000 2.233 23 I HA -0.136 4.034 4.170 0.001 0.000 0.243 23 I C 2.935 178.987 176.117 -0.108 0.000 1.093 23 I CA 0.471 61.677 61.300 -0.157 0.000 1.380 23 I CB -0.219 37.514 38.000 -0.444 0.000 1.067 23 I HN -0.083 nan 8.210 nan 0.000 0.413 24 R N 0.657 121.100 120.500 -0.096 0.000 2.139 24 R HA -0.288 4.053 4.340 0.001 0.000 0.243 24 R C 2.286 178.557 176.300 -0.049 0.000 1.145 24 R CA 1.944 58.005 56.100 -0.065 0.000 0.976 24 R CB -0.121 30.148 30.300 -0.052 0.000 0.866 24 R HN 0.289 nan 8.270 nan 0.000 0.449 25 Q N 0.814 120.593 119.800 -0.034 0.000 2.016 25 Q HA -0.173 4.167 4.340 0.001 0.000 0.200 25 Q C 2.031 178.008 176.000 -0.039 0.000 0.978 25 Q CA 1.988 57.774 55.803 -0.028 0.000 0.833 25 Q CB -0.361 28.371 28.738 -0.010 0.000 0.895 25 Q HN 0.258 nan 8.270 nan 0.000 0.427 26 R N -0.253 120.241 120.500 -0.011 0.000 2.117 26 R HA -0.147 4.193 4.340 0.001 0.000 0.243 26 R C 2.173 178.377 176.300 -0.161 0.000 1.143 26 R CA 1.714 57.799 56.100 -0.025 0.000 0.968 26 R CB -0.384 29.981 30.300 0.108 0.000 0.863 26 R HN 0.458 nan 8.270 nan 0.000 0.444 27 I N 0.745 121.234 120.570 -0.135 0.000 2.202 27 I HA -0.253 3.918 4.170 0.001 0.000 0.242 27 I C 2.897 178.879 176.117 -0.225 0.000 1.091 27 I CA 1.310 62.465 61.300 -0.241 0.000 1.368 27 I CB -0.616 37.324 38.000 -0.101 0.000 1.058 27 I HN 0.223 nan 8.210 nan 0.000 0.410 28 L N -0.022 121.122 121.223 -0.132 0.000 2.079 28 L HA -0.210 4.130 4.340 0.001 0.000 0.210 28 L C 2.304 179.102 176.870 -0.120 0.000 1.081 28 L CA 2.315 57.092 54.840 -0.105 0.000 0.752 28 L CB -1.554 40.467 42.059 -0.064 0.000 0.896 28 L HN 0.270 nan 8.230 nan 0.000 0.433 29 E N -0.585 119.538 120.200 -0.128 0.000 2.077 29 E HA -0.169 4.182 4.350 0.001 0.000 0.193 29 E C 2.320 178.823 176.600 -0.161 0.000 0.989 29 E CA 1.393 57.724 56.400 -0.116 0.000 0.800 29 E CB -0.181 29.465 29.700 -0.090 0.000 0.746 29 E HN 0.538 nan 8.360 nan 0.000 0.452 30 V N 0.806 120.553 119.914 -0.278 0.000 2.591 30 V HA -0.217 3.903 4.120 0.001 0.000 0.249 30 V C 2.313 178.228 176.094 -0.299 0.000 1.053 30 V CA 1.871 63.969 62.300 -0.338 0.000 1.068 30 V CB 0.049 31.500 31.823 -0.621 0.000 0.689 30 V HN 0.195 nan 8.190 nan 0.000 0.462 31 Q N 0.541 120.184 119.800 -0.263 0.000 2.077 31 Q HA -0.242 4.098 4.340 0.001 0.000 0.206 31 Q C 1.778 177.709 176.000 -0.115 0.000 0.989 31 Q CA 2.762 58.458 55.803 -0.179 0.000 0.853 31 Q CB -0.517 28.151 28.738 -0.116 0.000 0.907 31 Q HN 0.693 nan 8.270 nan 0.000 0.418 32 D N -0.030 120.313 120.400 -0.095 0.000 2.077 32 D HA -0.174 4.467 4.640 0.001 0.000 0.193 32 D C 1.669 177.939 176.300 -0.050 0.000 0.989 32 D CA 1.632 55.598 54.000 -0.056 0.000 0.831 32 D CB -0.383 40.389 40.800 -0.046 0.000 0.979 32 D HN 0.389 nan 8.370 nan 0.000 0.449 33 K N 0.587 120.949 120.400 -0.065 0.000 2.020 33 K HA -0.143 4.178 4.320 0.001 0.000 0.212 33 K C 1.889 178.464 176.600 -0.041 0.000 1.050 33 K CA 1.747 58.010 56.287 -0.041 0.000 0.929 33 K CB -0.084 32.393 32.500 -0.038 0.000 0.714 33 K HN 0.062 nan 8.250 nan 0.000 0.443 34 A N -0.584 122.170 122.820 -0.110 0.000 2.030 34 A HA 0.215 4.536 4.320 0.001 0.000 0.215 34 A C 1.571 179.152 177.584 -0.005 0.000 1.164 34 A CA 1.054 53.011 52.037 -0.133 0.000 0.697 34 A CB -0.159 18.586 19.000 -0.425 0.000 0.827 34 A HN 0.651 nan 8.150 nan 0.000 0.457 35 G N -2.044 106.749 108.800 -0.011 0.000 2.157 35 G HA2 -0.133 3.828 3.960 0.001 0.000 0.239 35 G HA3 -0.133 3.828 3.960 0.001 0.000 0.239 35 G C 0.094 175.140 174.900 0.244 0.000 0.982 35 G CA 0.513 45.682 45.100 0.115 0.000 0.650 35 G HN 1.812 nan 8.290 nan 0.000 0.527 36 F N -2.917 117.004 119.950 -0.049 0.000 2.799 36 F HA 0.622 5.150 4.527 0.001 0.000 0.316 36 F C -1.044 174.742 175.800 -0.023 0.000 1.155 36 F CA -1.744 56.236 58.000 -0.034 0.000 0.916 36 F CB 0.782 39.754 39.000 -0.048 0.000 1.294 36 F HN 0.316 nan 8.300 nan 0.000 0.447 37 V N 2.368 122.257 119.914 -0.041 0.000 2.328 37 V HA 0.464 4.584 4.120 0.001 0.000 0.278 37 V C -2.286 173.903 176.094 0.158 0.000 1.021 37 V CA -1.935 60.293 62.300 -0.119 0.000 0.838 37 V CB 1.089 32.901 31.823 -0.018 0.000 0.999 37 V HN 0.590 nan 8.190 nan 0.000 0.447 38 P HA 0.043 nan 4.420 nan 0.000 0.261 38 P C 0.630 178.305 177.300 0.626 0.000 1.173 38 P CA 0.275 63.765 63.100 0.651 0.000 0.760 38 P CB 0.445 32.601 31.700 0.761 0.000 0.783 39 N N 2.020 121.082 118.700 0.604 0.000 2.348 39 N HA -0.120 4.620 4.740 0.001 0.000 0.185 39 N C 1.707 177.349 175.510 0.220 0.000 1.019 39 N CA 0.558 53.843 53.050 0.392 0.000 0.880 39 N CB -0.657 38.048 38.487 0.363 0.000 0.965 39 N HN 0.205 nan 8.380 nan 0.000 0.437 40 V N 0.232 120.243 119.914 0.161 0.000 2.332 40 V HA -0.246 3.875 4.120 0.001 0.000 0.248 40 V C 1.658 177.845 176.094 0.154 0.000 1.055 40 V CA 1.581 63.849 62.300 -0.052 0.000 1.038 40 V CB -0.492 31.304 31.823 -0.044 0.000 0.651 40 V HN 0.070 nan 8.190 nan 0.000 0.450 41 F N 0.027 120.179 119.950 0.336 0.000 2.102 41 F HA -0.129 4.399 4.527 0.001 0.000 0.298 41 F C 2.131 178.157 175.800 0.377 0.000 1.105 41 F CA 2.104 60.313 58.000 0.348 0.000 1.239 41 F CB -0.524 38.552 39.000 0.127 0.000 0.991 41 F HN 0.136 nan 8.300 nan 0.000 0.474 42 L N -0.655 120.823 121.223 0.425 0.000 2.109 42 L HA -0.122 4.219 4.340 0.001 0.000 0.207 42 L C 2.586 179.587 176.870 0.219 0.000 1.086 42 L CA 1.580 56.588 54.840 0.280 0.000 0.760 42 L CB -1.481 40.710 42.059 0.221 0.000 0.910 42 L HN 0.263 nan 8.230 nan 0.000 0.437 43 T N -1.409 113.249 114.554 0.173 0.000 2.701 43 T HA -0.122 4.228 4.350 0.001 0.000 0.263 43 T C 1.859 176.619 174.700 0.099 0.000 1.040 43 T CA 0.872 63.027 62.100 0.091 0.000 1.147 43 T CB -0.636 68.230 68.868 -0.004 0.000 0.865 43 T HN 0.201 nan 8.240 nan 0.000 0.426 44 L N 1.113 122.403 121.223 0.111 0.000 2.362 44 L HA 0.135 4.476 4.340 0.001 0.000 0.219 44 L C 3.157 180.226 176.870 0.332 0.000 1.134 44 L CA 0.664 55.579 54.840 0.125 0.000 0.807 44 L CB -0.733 41.318 42.059 -0.014 0.000 0.927 44 L HN 0.403 nan 8.230 nan 0.000 0.447 45 A N -0.472 122.568 122.820 0.368 0.000 2.125 45 A HA -0.271 4.049 4.320 0.001 0.000 0.219 45 A C 2.018 179.660 177.584 0.098 0.000 1.156 45 A CA 1.472 53.600 52.037 0.152 0.000 0.671 45 A CB -0.777 18.259 19.000 0.060 0.000 0.794 45 A HN 0.533 nan 8.150 nan 0.000 0.459 46 H N -0.270 118.828 119.070 0.047 0.000 2.457 46 H HA -0.003 4.553 4.556 0.001 0.000 0.297 46 H C 0.300 175.628 175.328 0.000 0.000 1.092 46 H CA 1.374 57.432 56.048 0.017 0.000 1.309 46 H CB 0.136 29.905 29.762 0.012 0.000 1.382 46 H HN 0.160 nan 8.280 nan 0.000 0.535 47 R N 0.305 120.810 120.500 0.007 0.000 2.564 47 R HA 0.172 4.513 4.340 0.001 0.000 0.282 47 R C -2.228 174.111 176.300 0.066 0.000 1.573 47 R CA -2.117 53.964 56.100 -0.032 0.000 1.588 47 R CB 0.578 30.867 30.300 -0.018 0.000 1.154 47 R HN 0.323 nan 8.270 nan 0.000 0.606 48 P HA -0.189 nan 4.420 nan 0.000 0.216 48 P C 0.532 177.921 177.300 0.149 0.000 1.154 48 P CA 1.369 64.499 63.100 0.050 0.000 0.865 48 P CB 0.440 32.119 31.700 -0.035 0.000 0.789 49 D N -0.885 119.572 120.400 0.096 0.000 2.178 49 D HA -0.144 4.496 4.640 0.001 0.000 0.201 49 D C 1.858 178.250 176.300 0.153 0.000 0.980 49 D CA 1.063 55.129 54.000 0.110 0.000 0.842 49 D CB -0.458 40.379 40.800 0.062 0.000 0.948 49 D HN 0.392 nan 8.370 nan 0.000 0.472 50 E N -0.423 119.865 120.200 0.146 0.000 2.076 50 E HA -0.086 4.265 4.350 0.001 0.000 0.190 50 E C 1.842 178.579 176.600 0.228 0.000 0.979 50 E CA 0.088 56.570 56.400 0.136 0.000 0.807 50 E CB -0.210 29.516 29.700 0.043 0.000 0.761 50 E HN 0.196 nan 8.360 nan 0.000 0.454 51 F N 2.663 122.688 119.950 0.126 0.000 2.043 51 F HA -0.283 4.245 4.527 0.000 0.000 0.297 51 F C 2.238 178.280 175.800 0.404 0.000 1.118 51 F CA 1.833 60.002 58.000 0.282 0.000 1.202 51 F CB -0.063 39.100 39.000 0.272 0.000 0.965 51 F HN -0.192 nan 8.300 nan 0.000 0.482 52 R N 0.115 121.005 120.500 0.650 0.000 2.083 52 R HA -0.152 4.189 4.340 0.001 0.000 0.237 52 R C 2.458 178.929 176.300 0.284 0.000 1.137 52 R CA 1.450 57.834 56.100 0.473 0.000 0.951 52 R CB -1.055 29.442 30.300 0.327 0.000 0.851 52 R HN 0.439 nan 8.270 nan 0.000 0.434 53 A N 0.704 123.664 122.820 0.234 0.000 1.930 53 A HA -0.177 4.143 4.320 0.001 0.000 0.217 53 A C 1.929 179.632 177.584 0.199 0.000 1.175 53 A CA 0.981 53.128 52.037 0.183 0.000 0.627 53 A CB -0.559 18.545 19.000 0.173 0.000 0.815 53 A HN 0.349 nan 8.150 nan 0.000 0.443 54 F N -0.141 119.816 119.950 0.011 0.000 2.051 54 F HA -0.138 4.389 4.527 0.001 0.000 0.296 54 F C 1.855 177.531 175.800 -0.207 0.000 1.122 54 F CA 1.839 59.773 58.000 -0.111 0.000 1.201 54 F CB -0.520 38.226 39.000 -0.424 0.000 0.978 54 F HN 0.205 nan 8.300 nan 0.000 0.472 55 F N 0.471 120.348 119.950 -0.122 0.000 2.293 55 F HA 0.012 4.540 4.527 0.001 0.000 0.300 55 F C 2.504 178.235 175.800 -0.115 0.000 1.086 55 F CA 0.915 58.773 58.000 -0.238 0.000 1.375 55 F CB -1.436 37.400 39.000 -0.274 0.000 1.045 55 F HN 0.096 nan 8.300 nan 0.000 0.516 56 A N -0.798 122.075 122.820 0.088 0.000 1.902 56 A HA -0.236 4.084 4.320 0.001 0.000 0.217 56 A C 2.049 179.592 177.584 -0.068 0.000 1.181 56 A CA 1.419 53.477 52.037 0.035 0.000 0.623 56 A CB -1.260 17.762 19.000 0.037 0.000 0.818 56 A HN 0.385 nan 8.150 nan 0.000 0.443 57 Y N -0.242 119.897 120.300 -0.269 0.000 2.200 57 Y HA -0.189 4.362 4.550 0.001 0.000 0.290 57 Y C 2.495 177.913 175.900 -0.804 0.000 1.137 57 Y CA 1.598 59.405 58.100 -0.489 0.000 1.163 57 Y CB -0.626 37.515 38.460 -0.531 0.000 0.988 57 Y HN 0.609 nan 8.280 nan 0.000 0.518 58 H N 0.209 118.735 119.070 -0.906 0.000 2.289 58 H HA -0.173 4.384 4.556 0.001 0.000 0.296 58 H C 1.429 176.597 175.328 -0.267 0.000 1.091 58 H CA 2.228 57.811 56.048 -0.774 0.000 1.274 58 H CB -0.268 29.173 29.762 -0.535 0.000 1.364 58 H HN 0.285 nan 8.280 nan 0.000 0.490 59 D N 0.525 121.003 120.400 0.130 0.000 2.144 59 D HA -0.089 4.551 4.640 0.001 0.000 0.199 59 D C 2.301 178.609 176.300 0.013 0.000 0.984 59 D CA 1.274 55.364 54.000 0.149 0.000 0.834 59 D CB -0.605 40.281 40.800 0.144 0.000 0.955 59 D HN 0.501 nan 8.370 nan 0.000 0.465 60 A N 0.384 123.172 122.820 -0.053 0.000 1.940 60 A HA -0.092 4.228 4.320 0.001 0.000 0.219 60 A C 1.444 179.005 177.584 -0.038 0.000 1.176 60 A CA 0.905 52.904 52.037 -0.063 0.000 0.631 60 A CB -0.440 18.485 19.000 -0.125 0.000 0.814 60 A HN 0.181 nan 8.150 nan 0.000 0.446 64 K N 1.203 121.612 120.400 0.016 0.000 2.414 64 K HA 0.221 4.542 4.320 0.001 0.000 0.272 64 K C -0.204 176.399 176.600 0.006 0.000 0.993 64 K CA 0.199 56.489 56.287 0.005 0.000 0.964 64 K CB 0.388 32.887 32.500 -0.001 0.000 0.925 64 K HN 0.107 nan 8.250 nan 0.000 0.487 65 D N 0.945 121.345 120.400 -0.001 0.000 2.411 65 D HA 0.403 5.044 4.640 0.001 0.000 0.225 65 D C 0.172 176.472 176.300 0.001 0.000 1.156 65 D CA -0.516 53.483 54.000 -0.002 0.000 0.874 65 D CB 0.988 41.784 40.800 -0.006 0.000 1.034 65 D HN 0.734 nan 8.370 nan 0.000 0.502 66 G N -0.359 108.448 108.800 0.013 0.000 3.176 66 G HA2 0.584 4.545 3.960 0.001 0.000 0.272 66 G HA3 0.584 4.545 3.960 0.001 0.000 0.272 66 G C 0.899 175.821 174.900 0.038 0.000 1.349 66 G CA -0.447 44.667 45.100 0.024 0.000 0.953 66 G HN 0.655 nan 8.290 nan 0.000 0.559 67 G N -1.078 107.759 108.800 0.062 0.000 2.813 67 G HA2 0.255 4.216 3.960 0.001 0.000 0.209 67 G HA3 0.255 4.216 3.960 0.001 0.000 0.209 67 G C 0.498 175.468 174.900 0.117 0.000 1.150 67 G CA 0.136 45.285 45.100 0.080 0.000 0.785 67 G HN 0.314 nan 8.290 nan 0.000 0.535 68 L N 1.793 123.087 121.223 0.118 0.000 2.295 68 L HA 0.376 4.717 4.340 0.001 0.000 0.285 68 L C 0.902 177.819 176.870 0.079 0.000 1.035 68 L CA -0.872 54.046 54.840 0.129 0.000 0.806 68 L CB 1.795 43.923 42.059 0.114 0.000 1.214 68 L HN 0.067 nan 8.230 nan 0.000 0.426 69 T N -1.022 113.577 114.554 0.074 0.000 2.788 69 T HA 0.264 4.615 4.350 0.001 0.000 0.287 69 T C 1.245 175.970 174.700 0.040 0.000 1.007 69 T CA 0.087 62.210 62.100 0.039 0.000 1.005 69 T CB 1.327 70.216 68.868 0.035 0.000 1.012 69 T HN 0.690 nan 8.240 nan 0.000 0.530 70 K N 0.853 121.246 120.400 -0.012 0.000 2.103 70 K HA 0.050 4.371 4.320 0.001 0.000 0.207 70 K C 2.570 179.298 176.600 0.213 0.000 1.048 70 K CA 2.016 58.306 56.287 0.005 0.000 0.930 70 K CB -1.728 30.551 32.500 -0.368 0.000 0.716 70 K HN 0.886 nan 8.250 nan 0.000 0.444 71 G N 0.819 109.733 108.800 0.190 0.000 2.408 71 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 71 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 71 G C 1.705 176.688 174.900 0.138 0.000 1.150 71 G CA 0.888 46.136 45.100 0.247 0.000 0.776 71 G HN 0.717 nan 8.290 nan 0.000 0.542 72 E N 0.318 120.577 120.200 0.100 0.000 2.110 72 E HA -0.101 4.250 4.350 0.001 0.000 0.193 72 E C 2.723 179.341 176.600 0.030 0.000 0.988 72 E CA 0.579 57.020 56.400 0.069 0.000 0.804 72 E CB -0.099 29.657 29.700 0.094 0.000 0.745 72 E HN 0.349 nan 8.360 nan 0.000 0.458 73 R N 0.775 121.300 120.500 0.042 0.000 2.115 73 R HA -0.034 4.307 4.340 0.001 0.000 0.230 73 R C 1.053 177.308 176.300 -0.075 0.000 1.111 73 R CA 0.594 56.691 56.100 -0.004 0.000 0.976 73 R CB 0.020 30.338 30.300 0.030 0.000 0.870 73 R HN 0.113 nan 8.270 nan 0.000 0.445 77 V N 1.494 121.174 119.914 -0.390 0.000 2.332 77 V HA -0.239 3.881 4.120 0.001 0.000 0.248 77 V C 2.274 178.158 176.094 -0.350 0.000 1.055 77 V CA 2.289 64.229 62.300 -0.601 0.000 1.038 77 V CB -0.445 30.665 31.823 -1.189 0.000 0.651 77 V HN 0.272 nan 8.190 nan 0.000 0.450 78 V N 0.071 119.842 119.914 -0.239 0.000 2.379 78 V HA -0.168 3.953 4.120 0.001 0.000 0.245 78 V C 2.696 178.721 176.094 -0.115 0.000 1.044 78 V CA 1.725 63.941 62.300 -0.140 0.000 1.036 78 V CB -1.086 30.683 31.823 -0.089 0.000 0.664 78 V HN 0.536 nan 8.190 nan 0.000 0.453 79 A N 1.127 123.864 122.820 -0.138 0.000 1.865 79 A HA -0.280 4.041 4.320 0.001 0.000 0.217 79 A C 2.515 180.020 177.584 -0.131 0.000 1.191 79 A CA 2.970 54.920 52.037 -0.145 0.000 0.623 79 A CB -1.156 17.674 19.000 -0.284 0.000 0.826 79 A HN 0.636 nan 8.150 nan 0.000 0.444 80 T N -3.366 111.096 114.554 -0.154 0.000 2.904 80 T HA -0.051 4.300 4.350 0.001 0.000 0.267 80 T C 1.980 176.631 174.700 -0.082 0.000 1.059 80 T CA 1.671 63.698 62.100 -0.122 0.000 1.137 80 T CB -0.458 68.333 68.868 -0.128 0.000 0.879 80 T HN 0.267 nan 8.240 nan 0.000 0.467 81 S N 1.810 117.458 115.700 -0.086 0.000 2.368 81 S HA 0.164 4.635 4.470 0.001 0.000 0.224 81 S C 2.629 177.208 174.600 -0.034 0.000 1.029 81 S CA 0.881 59.053 58.200 -0.047 0.000 0.988 81 S CB -0.789 62.382 63.200 -0.049 0.000 0.838 81 S HN 0.762 nan 8.310 nan 0.000 0.462 82 A N 1.735 124.531 122.820 -0.039 0.000 1.902 82 A HA 0.070 4.390 4.320 0.001 0.000 0.217 82 A C 2.362 179.938 177.584 -0.013 0.000 1.181 82 A CA 1.729 53.754 52.037 -0.020 0.000 0.623 82 A CB -1.123 17.870 19.000 -0.010 0.000 0.818 82 A HN 0.516 nan 8.150 nan 0.000 0.443 83 A N 0.103 122.910 122.820 -0.022 0.000 1.978 83 A HA -0.202 4.119 4.320 0.001 0.000 0.220 83 A C 1.700 179.271 177.584 -0.022 0.000 1.170 83 A CA 1.695 53.721 52.037 -0.019 0.000 0.636 83 A CB -0.758 18.223 19.000 -0.033 0.000 0.810 83 A HN 0.723 nan 8.150 nan 0.000 0.448 84 N N -0.398 118.286 118.700 -0.026 0.000 2.322 84 N HA 0.110 4.850 4.740 0.001 0.000 0.194 84 N C -0.554 174.949 175.510 -0.012 0.000 1.126 84 N CA 0.050 53.086 53.050 -0.023 0.000 0.845 84 N CB 0.030 38.500 38.487 -0.030 0.000 0.976 84 N HN 0.455 nan 8.380 nan 0.000 0.475 85 Q N 0.008 119.804 119.800 -0.008 0.000 2.435 85 Q HA -0.234 4.106 4.340 0.001 0.000 0.312 85 Q C -0.874 175.131 176.000 0.008 0.000 1.333 85 Q CA 0.189 55.992 55.803 0.001 0.000 0.883 85 Q CB -1.975 26.765 28.738 0.003 0.000 1.170 85 Q HN 0.445 nan 8.270 nan 0.000 0.443 86 C N 0.623 119.928 119.300 0.009 0.000 2.349 86 C HA 0.282 4.742 4.460 0.001 0.000 0.348 86 C C 1.761 176.772 174.990 0.034 0.000 1.223 86 C CA -0.641 58.394 59.018 0.030 0.000 1.746 86 C CB -0.370 27.395 27.740 0.041 0.000 2.360 86 C HN 0.684 nan 8.230 nan 0.000 0.533 87 L N 6.382 127.634 121.223 0.049 0.000 1.976 87 L HA -0.028 4.312 4.340 0.001 0.000 0.209 87 L C 1.956 178.828 176.870 0.004 0.000 1.071 87 L CA 2.168 57.030 54.840 0.036 0.000 0.746 87 L CB -1.451 40.649 42.059 0.068 0.000 0.890 87 L HN 0.843 nan 8.230 nan 0.000 0.432 88 Y N -0.086 120.196 120.300 -0.029 0.000 2.030 88 Y HA -0.424 4.127 4.550 0.001 0.000 0.272 88 Y C 2.692 178.533 175.900 -0.099 0.000 1.185 88 Y CA 2.488 60.552 58.100 -0.059 0.000 1.120 88 Y CB -0.881 37.567 38.460 -0.019 0.000 0.955 88 Y HN 0.373 nan 8.280 nan 0.000 0.495 89 C N -1.459 117.892 119.300 0.085 0.000 2.457 89 C HA -0.092 4.369 4.460 0.001 0.000 0.278 89 C C 2.800 177.779 174.990 -0.018 0.000 1.309 89 C CA 0.785 59.879 59.018 0.127 0.000 1.735 89 C CB -1.145 26.731 27.740 0.225 0.000 1.992 89 C HN 0.515 nan 8.230 nan 0.000 0.493 90 V N 0.678 120.547 119.914 -0.074 0.000 2.307 90 V HA -0.177 3.944 4.120 0.001 0.000 0.245 90 V C 2.435 178.417 176.094 -0.187 0.000 1.045 90 V CA 2.039 64.280 62.300 -0.099 0.000 1.024 90 V CB -0.656 31.127 31.823 -0.067 0.000 0.651 90 V HN 0.433 nan 8.190 nan 0.000 0.449 91 V N 0.238 119.970 119.914 -0.304 0.000 2.237 91 V HA -0.252 3.868 4.120 0.001 0.000 0.245 91 V C 2.729 178.504 176.094 -0.533 0.000 1.046 91 V CA 2.099 64.119 62.300 -0.467 0.000 1.007 91 V CB -1.268 30.095 31.823 -0.766 0.000 0.638 91 V HN 0.547 nan 8.190 nan 0.000 0.445 92 A N -0.606 121.711 122.820 -0.839 0.000 1.859 92 A HA -0.292 4.029 4.320 0.001 0.000 0.217 92 A C 2.087 179.227 177.584 -0.739 0.000 1.198 92 A CA 2.239 53.489 52.037 -1.312 0.000 0.629 92 A CB -0.919 17.075 19.000 -1.677 0.000 0.830 92 A HN 0.716 nan 8.150 nan 0.000 0.446 93 H N -1.011 117.843 119.070 -0.359 0.000 2.529 93 H HA 0.014 4.571 4.556 0.001 0.000 0.277 93 H C 2.331 177.551 175.328 -0.180 0.000 0.999 93 H CA 0.798 56.712 56.048 -0.224 0.000 1.256 93 H CB -0.315 29.304 29.762 -0.239 0.000 1.402 93 H HN 0.544 nan 8.280 nan 0.000 0.566 94 G N 0.936 109.679 108.800 -0.095 0.000 2.404 94 G HA2 -0.199 3.761 3.960 0.001 0.000 0.215 94 G HA3 -0.199 3.761 3.960 0.001 0.000 0.215 94 G C 2.001 176.865 174.900 -0.059 0.000 1.174 94 G CA 0.985 46.042 45.100 -0.072 0.000 0.780 94 G HN 0.437 nan 8.290 nan 0.000 0.537 95 A N 1.104 123.891 122.820 -0.055 0.000 1.869 95 A HA -0.107 4.213 4.320 0.001 0.000 0.218 95 A C 2.404 179.967 177.584 -0.035 0.000 1.203 95 A CA 1.723 53.770 52.037 0.016 0.000 0.638 95 A CB -0.544 18.568 19.000 0.186 0.000 0.831 95 A HN 0.384 nan 8.150 nan 0.000 0.450 96 I N -0.761 119.754 120.570 -0.092 0.000 2.361 96 I HA -0.201 3.970 4.170 0.001 0.000 0.251 96 I C 2.358 178.256 176.117 -0.365 0.000 1.133 96 I CA 1.036 62.166 61.300 -0.285 0.000 1.413 96 I CB -0.246 37.584 38.000 -0.283 0.000 1.073 96 I HN 0.437 nan 8.210 nan 0.000 0.424 97 L N 0.869 121.998 121.223 -0.156 0.000 2.072 97 L HA -0.101 4.239 4.340 0.001 0.000 0.205 97 L C 2.550 179.413 176.870 -0.012 0.000 1.079 97 L CA 1.634 56.437 54.840 -0.062 0.000 0.752 97 L CB -0.631 41.413 42.059 -0.024 0.000 0.906 97 L HN 0.050 nan 8.230 nan 0.000 0.436 98 R N -0.425 120.063 120.500 -0.019 0.000 2.073 98 R HA -0.141 4.199 4.340 0.001 0.000 0.234 98 R C 2.186 178.506 176.300 0.034 0.000 1.134 98 R CA 1.736 57.844 56.100 0.014 0.000 0.952 98 R CB -0.495 29.812 30.300 0.011 0.000 0.850 98 R HN 0.343 nan 8.270 nan 0.000 0.433 99 I N 0.177 120.750 120.570 0.006 0.000 2.127 99 I HA -0.297 3.874 4.170 0.001 0.000 0.241 99 I C 2.337 178.568 176.117 0.192 0.000 1.075 99 I CA 1.659 62.995 61.300 0.060 0.000 1.334 99 I CB -1.286 36.721 38.000 0.012 0.000 1.040 99 I HN 0.122 nan 8.210 nan 0.000 0.405 100 Y N 1.336 121.670 120.300 0.057 0.000 2.181 100 Y HA -0.159 4.392 4.550 0.001 0.000 0.288 100 Y C 2.627 178.553 175.900 0.042 0.000 1.146 100 Y CA 0.744 58.875 58.100 0.052 0.000 1.164 100 Y CB -0.939 37.554 38.460 0.056 0.000 0.982 100 Y HN 0.287 nan 8.280 nan 0.000 0.515 101 E N 0.115 120.435 120.200 0.201 0.000 2.371 101 E HA -0.078 4.272 4.350 0.001 0.000 0.194 101 E C 0.791 177.446 176.600 0.092 0.000 1.012 101 E CA 0.529 57.002 56.400 0.122 0.000 0.860 101 E CB -0.047 29.709 29.700 0.094 0.000 0.811 101 E HN 0.463 nan 8.360 nan 0.000 0.502 102 K N -0.081 120.375 120.400 0.095 0.000 3.472 102 K HA -0.202 4.118 4.320 0.001 0.000 0.315 102 K C -0.108 176.523 176.600 0.053 0.000 1.320 102 K CA 0.891 57.221 56.287 0.071 0.000 0.962 102 K CB -1.471 31.068 32.500 0.065 0.000 1.251 102 K HN 0.041 nan 8.250 nan 0.000 0.443 103 K N 0.839 121.270 120.400 0.052 0.000 2.292 103 K HA 0.166 4.487 4.320 0.001 0.000 0.270 103 K C -2.036 174.586 176.600 0.036 0.000 1.062 103 K CA -1.967 54.345 56.287 0.041 0.000 0.916 103 K CB 1.230 33.755 32.500 0.042 0.000 1.166 103 K HN -0.194 nan 8.250 nan 0.000 0.458 104 P HA -0.075 nan 4.420 nan 0.000 0.229 104 P C 0.530 177.845 177.300 0.025 0.000 1.160 104 P CA 0.787 63.904 63.100 0.028 0.000 0.777 104 P CB 0.294 32.010 31.700 0.027 0.000 0.814 105 L N -1.666 119.572 121.223 0.025 0.000 2.202 105 L HA 0.021 4.362 4.340 0.001 0.000 0.205 105 L C 2.339 179.223 176.870 0.023 0.000 1.083 105 L CA 0.488 55.342 54.840 0.023 0.000 0.790 105 L CB -1.168 40.904 42.059 0.022 0.000 0.942 105 L HN -0.193 nan 8.230 nan 0.000 0.452 106 V N 0.766 120.696 119.914 0.027 0.000 2.546 106 V HA -0.323 3.797 4.120 0.001 0.000 0.254 106 V C 2.607 178.716 176.094 0.025 0.000 1.076 106 V CA 1.909 64.227 62.300 0.030 0.000 1.087 106 V CB -0.156 31.689 31.823 0.036 0.000 0.674 106 V HN 0.446 nan 8.190 nan 0.000 0.470 107 A N -0.486 122.344 122.820 0.016 0.000 1.854 107 A HA -0.183 4.137 4.320 0.001 0.000 0.214 107 A C 1.922 179.509 177.584 0.006 0.000 1.192 107 A CA 1.757 53.796 52.037 0.003 0.000 0.611 107 A CB -0.766 18.229 19.000 -0.010 0.000 0.832 107 A HN 0.568 nan 8.150 nan 0.000 0.442 108 D N -0.090 120.316 120.400 0.010 0.000 2.133 108 D HA -0.183 4.457 4.640 0.001 0.000 0.195 108 D C 2.207 178.518 176.300 0.019 0.000 0.997 108 D CA 1.693 55.701 54.000 0.014 0.000 0.840 108 D CB -0.406 40.405 40.800 0.018 0.000 0.947 108 D HN 0.647 nan 8.370 nan 0.000 0.452 109 Q N -0.065 119.748 119.800 0.023 0.000 2.084 109 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 109 Q C 2.339 178.366 176.000 0.046 0.000 0.978 109 Q CA 0.888 56.707 55.803 0.027 0.000 0.844 109 Q CB -0.028 28.727 28.738 0.028 0.000 0.898 109 Q HN 0.184 nan 8.270 nan 0.000 0.426 110 V N 0.894 120.841 119.914 0.055 0.000 2.427 110 V HA -0.211 3.910 4.120 0.001 0.000 0.248 110 V C 2.178 178.312 176.094 0.066 0.000 1.051 110 V CA 1.670 64.022 62.300 0.086 0.000 1.048 110 V CB -0.757 31.096 31.823 0.050 0.000 0.666 110 V HN 0.379 nan 8.190 nan 0.000 0.456 111 A N -0.577 122.260 122.820 0.028 0.000 2.014 111 A HA -0.072 4.249 4.320 0.001 0.000 0.218 111 A C 2.272 179.872 177.584 0.027 0.000 1.163 111 A CA 1.812 53.858 52.037 0.015 0.000 0.652 111 A CB -0.264 18.734 19.000 -0.004 0.000 0.808 111 A HN 0.360 nan 8.150 nan 0.000 0.449 112 V N -0.464 119.469 119.914 0.030 0.000 2.436 112 V HA 0.080 4.200 4.120 0.001 0.000 0.240 112 V C 0.639 176.747 176.094 0.023 0.000 1.040 112 V CA 1.449 63.762 62.300 0.022 0.000 1.052 112 V CB -0.390 31.441 31.823 0.013 0.000 0.707 112 V HN 0.655 nan 8.190 nan 0.000 0.469 113 N N -0.579 118.135 118.700 0.023 0.000 2.827 113 N HA 0.092 4.832 4.740 0.001 0.000 0.240 113 N C 0.272 175.762 175.510 -0.033 0.000 1.352 113 N CA -0.492 52.546 53.050 -0.020 0.000 0.760 113 N CB 0.388 38.842 38.487 -0.054 0.000 1.426 113 N HN 0.369 nan 8.380 nan 0.000 0.561 114 Y N 1.949 122.238 120.300 -0.019 0.000 2.298 114 Y HA -0.086 4.465 4.550 0.001 0.000 0.287 114 Y C 0.994 176.886 175.900 -0.013 0.000 1.164 114 Y CA 1.156 59.245 58.100 -0.018 0.000 1.229 114 Y CB -0.328 38.116 38.460 -0.027 0.000 0.977 114 Y HN 0.432 nan 8.280 nan 0.000 0.538 115 L N 0.159 120.932 121.223 -0.751 0.000 2.353 115 L HA -0.117 4.224 4.340 0.001 0.000 0.220 115 L C 1.483 178.227 176.870 -0.210 0.000 1.133 115 L CA 1.195 55.708 54.840 -0.545 0.000 0.798 115 L CB -0.354 41.419 42.059 -0.477 0.000 0.922 115 L HN 0.157 nan 8.230 nan 0.000 0.445 116 K N -0.112 120.206 120.400 -0.135 0.000 2.478 116 K HA 0.352 4.672 4.320 0.001 0.000 0.205 116 K C 0.244 176.833 176.600 -0.018 0.000 1.033 116 K CA -0.061 56.190 56.287 -0.061 0.000 1.091 116 K CB 0.745 33.213 32.500 -0.052 0.000 0.844 116 K HN 0.047 nan 8.250 nan 0.000 0.507 117 A N 1.136 123.958 122.820 0.003 0.000 2.386 117 A HA 0.159 4.479 4.320 0.001 0.000 0.248 117 A C -0.218 177.385 177.584 0.033 0.000 1.082 117 A CA -0.157 51.901 52.037 0.035 0.000 0.789 117 A CB 0.209 19.253 19.000 0.075 0.000 1.025 117 A HN 0.084 nan 8.150 nan 0.000 0.490 118 D N 1.612 122.031 120.400 0.033 0.000 2.551 118 D HA 0.356 4.997 4.640 0.001 0.000 0.223 118 D C -0.048 176.277 176.300 0.041 0.000 1.144 118 D CA 0.735 54.754 54.000 0.032 0.000 1.025 118 D CB -0.521 40.296 40.800 0.028 0.000 1.085 118 D HN 0.520 nan 8.370 nan 0.000 0.506 119 I N -2.199 118.400 120.570 0.048 0.000 2.913 119 I HA 0.612 4.782 4.170 0.001 0.000 0.302 119 I C -2.798 173.355 176.117 0.060 0.000 1.246 119 I CA -2.355 58.979 61.300 0.058 0.000 1.010 119 I CB 2.582 40.625 38.000 0.072 0.000 1.259 119 I HN -0.232 nan 8.210 nan 0.000 0.434 120 P HA 0.404 nan 4.420 nan 0.000 0.276 120 P C -2.356 174.997 177.300 0.087 0.000 1.252 120 P CA -1.504 61.638 63.100 0.070 0.000 0.802 120 P CB 0.214 31.953 31.700 0.066 0.000 1.035 121 P HA -0.175 nan 4.420 nan 0.000 0.217 121 P C 1.690 179.025 177.300 0.059 0.000 1.151 121 P CA 1.560 64.740 63.100 0.134 0.000 0.849 121 P CB -0.026 31.821 31.700 0.246 0.000 0.787 122 R N 0.029 120.628 120.500 0.164 0.000 2.073 122 R HA -0.151 4.190 4.340 0.001 0.000 0.234 122 R C 2.318 178.720 176.300 0.169 0.000 1.134 122 R CA 1.579 57.770 56.100 0.151 0.000 0.952 122 R CB -0.531 29.866 30.300 0.162 0.000 0.850 122 R HN 0.203 nan 8.270 nan 0.000 0.433 123 Q N -0.464 119.425 119.800 0.149 0.000 2.224 123 Q HA -0.158 4.182 4.340 0.001 0.000 0.203 123 Q C 2.137 178.181 176.000 0.074 0.000 0.970 123 Q CA 1.144 57.031 55.803 0.139 0.000 0.865 123 Q CB -0.008 28.794 28.738 0.108 0.000 0.922 123 Q HN 0.323 nan 8.270 nan 0.000 0.445 124 R N 0.395 120.935 120.500 0.065 0.000 2.075 124 R HA 0.058 4.398 4.340 0.001 0.000 0.226 124 R C 0.836 177.158 176.300 0.036 0.000 1.114 124 R CA 0.589 56.751 56.100 0.104 0.000 0.972 124 R CB 0.036 30.403 30.300 0.111 0.000 0.869 124 R HN 0.115 nan 8.270 nan 0.000 0.437 128 D N 1.037 121.386 120.400 -0.084 0.000 2.116 128 D HA -0.206 4.435 4.640 0.001 0.000 0.193 128 D C 1.706 177.989 176.300 -0.029 0.000 0.998 128 D CA 1.919 55.932 54.000 0.022 0.000 0.836 128 D CB -0.099 40.742 40.800 0.069 0.000 0.951 128 D HN 0.232 nan 8.370 nan 0.000 0.449 129 F N 1.389 121.220 119.950 -0.198 0.000 2.134 129 F HA -0.111 4.416 4.527 0.001 0.000 0.299 129 F C 2.235 177.898 175.800 -0.230 0.000 1.097 129 F CA 1.389 59.249 58.000 -0.233 0.000 1.264 129 F CB -0.282 38.543 39.000 -0.291 0.000 1.001 129 F HN -0.067 nan 8.300 nan 0.000 0.479 130 A N 0.285 122.993 122.820 -0.187 0.000 1.898 130 A HA -0.114 4.207 4.320 0.001 0.000 0.216 130 A C 2.175 179.584 177.584 -0.292 0.000 1.181 130 A CA 1.419 53.296 52.037 -0.267 0.000 0.620 130 A CB -0.972 17.905 19.000 -0.205 0.000 0.819 130 A HN 0.371 nan 8.150 nan 0.000 0.442 131 L N -0.206 120.862 121.223 -0.257 0.000 2.093 131 L HA -0.134 4.207 4.340 0.001 0.000 0.208 131 L C 2.402 179.153 176.870 -0.199 0.000 1.085 131 L CA 2.260 56.981 54.840 -0.199 0.000 0.755 131 L CB -1.110 40.866 42.059 -0.138 0.000 0.904 131 L HN 0.560 nan 8.230 nan 0.000 0.435 132 K N -0.391 119.859 120.400 -0.249 0.000 2.148 132 K HA -0.113 4.208 4.320 0.001 0.000 0.204 132 K C 1.942 178.331 176.600 -0.352 0.000 1.050 132 K CA 0.876 56.998 56.287 -0.277 0.000 0.942 132 K CB 0.245 32.572 32.500 -0.287 0.000 0.724 132 K HN 0.101 nan 8.250 nan 0.000 0.446 133 V N 0.309 119.945 119.914 -0.464 0.000 2.649 133 V HA -0.209 3.912 4.120 0.001 0.000 0.248 133 V C 2.403 178.348 176.094 -0.249 0.000 1.054 133 V CA 1.295 63.347 62.300 -0.413 0.000 1.073 133 V CB -0.037 31.475 31.823 -0.518 0.000 0.699 133 V HN 0.579 nan 8.190 nan 0.000 0.463 134 C N 0.567 119.734 119.300 -0.221 0.000 2.473 134 C HA -0.099 4.361 4.460 0.001 0.000 0.279 134 C C 2.699 177.620 174.990 -0.115 0.000 1.250 134 C CA 1.082 60.008 59.018 -0.153 0.000 1.713 134 C CB -0.684 26.970 27.740 -0.142 0.000 2.066 134 C HN 0.418 nan 8.230 nan 0.000 0.474 135 K N 0.204 120.539 120.400 -0.109 0.000 2.352 135 K HA 0.318 4.639 4.320 0.001 0.000 0.194 135 K C 0.544 177.117 176.600 -0.045 0.000 1.038 135 K CA 0.920 57.167 56.287 -0.067 0.000 1.023 135 K CB 0.408 32.876 32.500 -0.054 0.000 0.840 135 K HN 0.491 nan 8.250 nan 0.000 0.519 136 A N 1.137 123.905 122.820 -0.087 0.000 3.448 136 A HA 0.165 4.485 4.320 0.001 0.000 0.232 136 A C 0.872 178.339 177.584 -0.195 0.000 1.018 136 A CA -0.222 51.759 52.037 -0.093 0.000 0.996 136 A CB -0.197 18.718 19.000 -0.140 0.000 1.283 136 A HN 0.071 nan 8.150 nan 0.000 0.586 137 S N 0.542 116.176 115.700 -0.109 0.000 2.419 137 S HA -0.232 4.239 4.470 0.001 0.000 0.233 137 S C 1.780 176.317 174.600 -0.106 0.000 1.016 137 S CA 1.493 59.608 58.200 -0.143 0.000 0.974 137 S CB -0.904 62.228 63.200 -0.113 0.000 0.786 137 S HN 0.902 nan 8.310 nan 0.000 0.492 138 H N 1.297 120.325 119.070 -0.070 0.000 2.521 138 H HA 0.142 4.699 4.556 0.001 0.000 0.286 138 H C 1.181 176.492 175.328 -0.029 0.000 1.034 138 H CA 1.327 57.350 56.048 -0.042 0.000 1.278 138 H CB -0.443 29.299 29.762 -0.035 0.000 1.386 138 H HN 0.591 nan 8.280 nan 0.000 0.567 139 E N 1.134 120.977 120.200 -0.596 0.000 2.447 139 E HA 0.115 4.465 4.350 0.001 0.000 0.195 139 E C 0.280 176.770 176.600 -0.184 0.000 1.028 139 E CA -0.160 55.998 56.400 -0.404 0.000 0.876 139 E CB 0.671 30.087 29.700 -0.475 0.000 0.885 139 E HN 0.114 nan 8.360 nan 0.000 0.500 140 V N 4.173 123.993 119.914 -0.157 0.000 2.584 140 V HA -0.100 4.021 4.120 0.001 0.000 0.303 140 V C 0.311 176.433 176.094 0.047 0.000 1.035 140 V CA 0.335 62.587 62.300 -0.081 0.000 1.172 140 V CB -0.385 31.377 31.823 -0.102 0.000 0.896 140 V HN 0.366 nan 8.190 nan 0.000 0.486 141 N N 3.836 122.591 118.700 0.092 0.000 3.102 141 N HA 0.319 5.060 4.740 0.001 0.000 0.299 141 N C 0.448 176.130 175.510 0.287 0.000 1.482 141 N CA -0.914 52.232 53.050 0.160 0.000 0.785 141 N CB 0.936 39.472 38.487 0.081 0.000 1.680 141 N HN 0.240 nan 8.380 nan 0.000 0.594 142 E N -0.022 120.328 120.200 0.250 0.000 2.204 142 E HA -0.041 4.309 4.350 0.001 0.000 0.194 142 E C 1.535 178.274 176.600 0.231 0.000 0.989 142 E CA 1.296 57.869 56.400 0.288 0.000 0.824 142 E CB -0.533 29.257 29.700 0.151 0.000 0.756 142 E HN 0.693 nan 8.360 nan 0.000 0.477 143 A N 1.512 124.418 122.820 0.144 0.000 2.019 143 A HA -0.172 4.148 4.320 0.001 0.000 0.219 143 A C 1.719 179.356 177.584 0.087 0.000 1.164 143 A CA 1.397 53.494 52.037 0.100 0.000 0.644 143 A CB -0.156 18.885 19.000 0.068 0.000 0.805 143 A HN 0.060 nan 8.150 nan 0.000 0.449 144 D N -0.842 119.602 120.400 0.073 0.000 2.149 144 D HA -0.069 4.572 4.640 0.001 0.000 0.201 144 D C 1.496 177.701 176.300 -0.158 0.000 0.972 144 D CA 1.027 55.022 54.000 -0.009 0.000 0.835 144 D CB -0.313 40.495 40.800 0.013 0.000 0.966 144 D HN 0.510 nan 8.370 nan 0.000 0.476 145 F N 1.403 121.357 119.950 0.006 0.000 2.163 145 F HA -0.036 4.492 4.527 0.001 0.000 0.297 145 F C 2.515 178.296 175.800 -0.032 0.000 1.094 145 F CA 0.742 58.694 58.000 -0.081 0.000 1.290 145 F CB -0.329 38.656 39.000 -0.025 0.000 1.017 145 F HN -0.086 nan 8.300 nan 0.000 0.483 146 E N 0.578 120.887 120.200 0.182 0.000 2.085 146 E HA -0.227 4.123 4.350 0.001 0.000 0.194 146 E C 2.293 178.953 176.600 0.099 0.000 0.994 146 E CA 1.147 57.620 56.400 0.121 0.000 0.801 146 E CB -0.192 29.569 29.700 0.101 0.000 0.743 146 E HN 0.309 nan 8.360 nan 0.000 0.453 147 A N 0.620 123.491 122.820 0.085 0.000 2.015 147 A HA -0.105 4.216 4.320 0.001 0.000 0.219 147 A C 2.124 179.807 177.584 0.164 0.000 1.163 147 A CA 0.877 52.982 52.037 0.113 0.000 0.646 147 A CB -0.426 18.626 19.000 0.087 0.000 0.806 147 A HN 0.318 nan 8.150 nan 0.000 0.448 148 L N -1.324 119.942 121.223 0.072 0.000 2.131 148 L HA -0.088 4.253 4.340 0.001 0.000 0.206 148 L C 2.773 179.793 176.870 0.250 0.000 1.087 148 L CA 0.859 55.780 54.840 0.135 0.000 0.767 148 L CB -0.364 41.613 42.059 -0.136 0.000 0.917 148 L HN 0.335 nan 8.230 nan 0.000 0.441 149 R N 0.139 120.733 120.500 0.157 0.000 2.120 149 R HA -0.161 4.179 4.340 0.001 0.000 0.234 149 R C 1.996 178.342 176.300 0.077 0.000 1.123 149 R CA 1.152 57.323 56.100 0.117 0.000 0.975 149 R CB -0.220 30.134 30.300 0.089 0.000 0.866 149 R HN 0.454 nan 8.270 nan 0.000 0.446 150 E N -0.366 119.883 120.200 0.082 0.000 2.204 150 E HA -0.150 4.200 4.350 0.001 0.000 0.195 150 E C 1.021 177.543 176.600 -0.130 0.000 0.990 150 E CA 0.802 57.192 56.400 -0.018 0.000 0.821 150 E CB 0.044 29.732 29.700 -0.020 0.000 0.750 150 E HN 0.518 nan 8.360 nan 0.000 0.477 151 H N -1.018 118.063 119.070 0.018 0.000 2.520 151 H HA 0.178 4.735 4.556 0.001 0.000 0.284 151 H C 0.913 176.100 175.328 -0.236 0.000 1.037 151 H CA 0.499 56.516 56.048 -0.052 0.000 1.168 151 H CB 1.002 30.798 29.762 0.056 0.000 1.497 151 H HN 0.279 nan 8.280 nan 0.000 0.547 152 G N 1.264 110.016 108.800 -0.079 0.000 2.176 152 G HA2 -0.279 3.682 3.960 0.001 0.000 0.252 152 G HA3 -0.279 3.682 3.960 0.001 0.000 0.252 152 G C -0.296 174.466 174.900 -0.230 0.000 1.024 152 G CA -0.176 44.829 45.100 -0.159 0.000 0.755 152 G HN 0.194 nan 8.290 nan 0.000 0.507 153 F N 1.696 121.666 119.950 0.033 0.000 2.404 153 F HA 0.568 5.095 4.527 0.001 0.000 0.345 153 F C 1.438 177.247 175.800 0.015 0.000 1.110 153 F CA 0.088 58.095 58.000 0.011 0.000 1.130 153 F CB 1.286 40.271 39.000 -0.025 0.000 1.129 153 F HN 0.208 nan 8.300 nan 0.000 0.500 154 T N -1.603 113.073 114.554 0.204 0.000 2.770 154 T HA 0.152 4.502 4.350 0.001 0.000 0.281 154 T C 0.837 175.625 174.700 0.146 0.000 0.981 154 T CA -0.702 61.475 62.100 0.128 0.000 0.955 154 T CB 0.831 69.751 68.868 0.087 0.000 1.060 154 T HN 0.457 nan 8.240 nan 0.000 0.531 155 D N 0.206 120.671 120.400 0.108 0.000 2.123 155 D HA -0.094 4.546 4.640 0.001 0.000 0.196 155 D C 2.129 178.533 176.300 0.173 0.000 0.992 155 D CA 1.112 55.187 54.000 0.124 0.000 0.833 155 D CB -0.097 40.731 40.800 0.047 0.000 0.954 155 D HN 0.589 nan 8.370 nan 0.000 0.455 156 E N 0.695 120.964 120.200 0.114 0.000 2.150 156 E HA -0.126 4.225 4.350 0.001 0.000 0.193 156 E C 1.549 178.250 176.600 0.167 0.000 0.985 156 E CA 0.671 57.132 56.400 0.100 0.000 0.814 156 E CB -0.148 29.553 29.700 0.002 0.000 0.752 156 E HN 0.386 nan 8.360 nan 0.000 0.466 157 D N 0.897 121.395 120.400 0.164 0.000 2.097 157 D HA -0.100 4.540 4.640 0.001 0.000 0.197 157 D C 1.899 178.275 176.300 0.127 0.000 0.984 157 D CA 1.472 55.578 54.000 0.175 0.000 0.826 157 D CB -0.307 40.665 40.800 0.285 0.000 0.973 157 D HN 0.144 nan 8.370 nan 0.000 0.460 158 A N 1.090 123.981 122.820 0.119 0.000 1.908 158 A HA -0.194 4.127 4.320 0.001 0.000 0.218 158 A C 2.108 179.875 177.584 0.305 0.000 1.181 158 A CA 1.334 53.402 52.037 0.052 0.000 0.627 158 A CB -1.134 17.960 19.000 0.156 0.000 0.818 158 A HN 0.429 nan 8.150 nan 0.000 0.445 159 W N 1.353 122.755 121.300 0.169 0.000 2.381 159 W HA -0.132 4.528 4.660 0.000 0.000 0.301 159 W C 1.018 177.610 176.519 0.121 0.000 1.205 159 W CA 1.922 59.367 57.345 0.166 0.000 1.285 159 W CB -0.502 29.028 29.460 0.117 0.000 1.133 159 W HN 0.419 nan 8.180 nan 0.000 0.521 160 D N 0.620 121.283 120.400 0.439 0.000 2.117 160 D HA -0.185 4.456 4.640 0.001 0.000 0.197 160 D C 2.227 178.626 176.300 0.166 0.000 0.987 160 D CA 1.914 56.089 54.000 0.292 0.000 0.829 160 D CB -0.592 40.320 40.800 0.187 0.000 0.961 160 D HN 0.244 nan 8.370 nan 0.000 0.460 161 I N 1.336 121.979 120.570 0.122 0.000 2.142 161 I HA -0.276 3.894 4.170 0.001 0.000 0.240 161 I C 2.565 178.723 176.117 0.068 0.000 1.078 161 I CA 1.247 62.589 61.300 0.070 0.000 1.343 161 I CB -0.310 37.737 38.000 0.077 0.000 1.046 161 I HN -0.080 nan 8.210 nan 0.000 0.405 162 A N 0.705 123.597 122.820 0.121 0.000 1.883 162 A HA -0.217 4.103 4.320 0.001 0.000 0.217 162 A C 2.505 180.043 177.584 -0.076 0.000 1.186 162 A CA 2.177 54.200 52.037 -0.023 0.000 0.624 162 A CB -0.983 18.015 19.000 -0.004 0.000 0.822 162 A HN 0.464 nan 8.150 nan 0.000 0.444 163 A N -0.495 122.300 122.820 -0.042 0.000 1.969 163 A HA 0.028 4.349 4.320 0.001 0.000 0.218 163 A C 2.075 179.699 177.584 0.066 0.000 1.169 163 A CA 1.361 53.394 52.037 -0.007 0.000 0.635 163 A CB -0.533 18.547 19.000 0.134 0.000 0.810 163 A HN 0.507 nan 8.150 nan 0.000 0.445 164 I N -0.640 119.987 120.570 0.095 0.000 2.353 164 I HA -0.167 4.004 4.170 0.001 0.000 0.248 164 I C 2.439 178.667 176.117 0.185 0.000 1.119 164 I CA 1.532 62.933 61.300 0.168 0.000 1.417 164 I CB -0.497 37.562 38.000 0.099 0.000 1.078 164 I HN 0.202 nan 8.210 nan 0.000 0.421 165 T N 0.796 115.375 114.554 0.040 0.000 2.777 165 T HA -0.104 4.247 4.350 0.001 0.000 0.266 165 T C 2.088 176.766 174.700 -0.037 0.000 1.040 165 T CA 1.399 63.486 62.100 -0.021 0.000 1.141 165 T CB -0.240 68.562 68.868 -0.109 0.000 0.868 165 T HN 0.451 nan 8.240 nan 0.000 0.444 166 A N 1.009 123.792 122.820 -0.062 0.000 1.873 166 A HA 0.011 4.332 4.320 0.001 0.000 0.215 166 A C 2.014 179.517 177.584 -0.136 0.000 1.186 166 A CA 1.233 53.206 52.037 -0.108 0.000 0.616 166 A CB -0.918 18.007 19.000 -0.125 0.000 0.823 166 A HN 0.478 nan 8.150 nan 0.000 0.442 167 F N -0.664 119.121 119.950 -0.274 0.000 2.146 167 F HA -0.053 4.475 4.527 0.001 0.000 0.298 167 F C 1.718 177.271 175.800 -0.411 0.000 1.096 167 F CA 1.302 59.032 58.000 -0.450 0.000 1.275 167 F CB -0.290 38.357 39.000 -0.589 0.000 1.008 167 F HN 0.186 nan 8.300 nan 0.000 0.480 168 F N 0.346 120.135 119.950 -0.268 0.000 2.502 168 F HA 0.102 4.629 4.527 0.001 0.000 0.298 168 F C 2.522 178.152 175.800 -0.283 0.000 1.111 168 F CA 0.966 58.777 58.000 -0.315 0.000 1.445 168 F CB -1.016 37.873 39.000 -0.185 0.000 1.081 168 F HN 0.049 nan 8.300 nan 0.000 0.558 169 G N 0.228 108.950 108.800 -0.131 0.000 2.402 169 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 169 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 169 G C 1.752 176.528 174.900 -0.205 0.000 1.162 169 G CA 0.720 45.738 45.100 -0.136 0.000 0.777 169 G HN 0.412 nan 8.290 nan 0.000 0.539 170 L N 0.399 121.430 121.223 -0.320 0.000 2.042 170 L HA -0.071 4.269 4.340 0.001 0.000 0.210 170 L C 2.826 179.480 176.870 -0.358 0.000 1.076 170 L CA 2.034 56.670 54.840 -0.340 0.000 0.749 170 L CB -0.371 41.430 42.059 -0.431 0.000 0.893 170 L HN 0.300 nan 8.230 nan 0.000 0.432 171 S N 0.317 115.723 115.700 -0.490 0.000 2.348 171 S HA -0.201 4.269 4.470 0.001 0.000 0.221 171 S C 1.746 176.240 174.600 -0.177 0.000 1.033 171 S CA 1.750 59.742 58.200 -0.346 0.000 1.010 171 S CB -0.399 62.544 63.200 -0.428 0.000 0.891 171 S HN 0.631 nan 8.310 nan 0.000 0.442 172 N N 1.389 120.030 118.700 -0.098 0.000 2.104 172 N HA -0.073 4.667 4.740 0.001 0.000 0.190 172 N C 1.040 176.505 175.510 -0.075 0.000 1.024 172 N CA 0.838 53.862 53.050 -0.043 0.000 0.853 172 N CB -0.578 37.899 38.487 -0.016 0.000 1.008 172 N HN 0.471 nan 8.380 nan 0.000 0.424 176 N N 1.019 119.701 118.700 -0.031 0.000 2.166 176 N HA -0.076 4.665 4.740 0.001 0.000 0.186 176 N C 1.565 177.070 175.510 -0.007 0.000 1.019 176 N CA 2.143 55.188 53.050 -0.009 0.000 0.856 176 N CB -0.463 38.017 38.487 -0.013 0.000 0.993 176 N HN 0.578 nan 8.380 nan 0.000 0.426 177 T N 1.555 116.095 114.554 -0.023 0.000 2.777 177 T HA -0.010 4.340 4.350 0.001 0.000 0.266 177 T C 1.856 176.587 174.700 0.052 0.000 1.040 177 T CA 0.927 63.028 62.100 0.002 0.000 1.141 177 T CB -0.087 68.768 68.868 -0.021 0.000 0.868 177 T HN 0.452 nan 8.240 nan 0.000 0.444 178 I N -1.004 119.590 120.570 0.041 0.000 3.793 178 I HA 0.457 4.628 4.170 0.001 0.000 0.315 178 I C 1.086 177.247 176.117 0.074 0.000 1.275 178 I CA -0.130 61.246 61.300 0.126 0.000 1.214 178 I CB -0.872 37.180 38.000 0.086 0.000 1.018 178 I HN 0.271 nan 8.210 nan 0.000 0.439 182 P HA 0.193 nan 4.420 nan 0.000 0.279 182 P C -1.119 176.409 177.300 0.380 0.000 1.239 182 P CA -0.442 62.742 63.100 0.139 0.000 0.789 182 P CB 0.634 32.160 31.700 -0.290 0.000 0.933 183 N N 1.753 120.788 118.700 0.558 0.000 2.479 183 N HA 0.004 4.744 4.740 0.001 0.000 0.257 183 N C 0.942 176.679 175.510 0.379 0.000 1.232 183 N CA 0.096 53.423 53.050 0.460 0.000 0.920 183 N CB -0.160 38.588 38.487 0.436 0.000 1.105 183 N HN 0.324 nan 8.380 nan 0.000 0.444 184 D N 1.266 121.802 120.400 0.227 0.000 2.158 184 D HA -0.170 4.471 4.640 0.001 0.000 0.197 184 D C 1.063 177.440 176.300 0.127 0.000 0.995 184 D CA 1.421 55.551 54.000 0.216 0.000 0.846 184 D CB -0.029 40.784 40.800 0.021 0.000 0.941 184 D HN 0.600 nan 8.370 nan 0.000 0.456 185 E N -0.423 119.633 120.200 -0.239 0.000 2.153 185 E HA -0.103 4.248 4.350 0.001 0.000 0.194 185 E C 1.818 178.258 176.600 -0.266 0.000 0.988 185 E CA 0.434 56.584 56.400 -0.418 0.000 0.811 185 E CB -0.333 28.756 29.700 -1.020 0.000 0.746 185 E HN 0.327 nan 8.360 nan 0.000 0.466 186 F N -0.547 119.347 119.950 -0.092 0.000 2.216 186 F HA -0.085 4.443 4.527 0.001 0.000 0.300 186 F C 1.612 177.319 175.800 -0.155 0.000 1.085 186 F CA 0.775 58.688 58.000 -0.144 0.000 1.326 186 F CB -0.517 38.316 39.000 -0.279 0.000 1.027 186 F HN 0.015 nan 8.300 nan 0.000 0.497 187 F N -0.364 119.642 119.950 0.094 0.000 2.202 187 F HA -0.105 4.423 4.527 0.001 0.000 0.301 187 F C 1.435 177.242 175.800 0.013 0.000 1.082 187 F CA 0.841 58.864 58.000 0.038 0.000 1.313 187 F CB -0.371 38.636 39.000 0.012 0.000 1.024 187 F HN -0.109 nan 8.300 nan 0.000 0.495 191 R N -0.277 120.239 120.500 0.028 0.000 2.075 191 R HA 0.198 4.538 4.340 0.001 0.000 0.226 191 R C 0.685 177.000 176.300 0.025 0.000 1.114 191 R CA 0.927 57.044 56.100 0.028 0.000 0.972 191 R CB 0.205 30.524 30.300 0.032 0.000 0.869 191 R HN 0.187 nan 8.270 nan 0.000 0.437 192 V N 4.537 124.465 119.914 0.022 0.000 2.277 192 V HA 0.244 4.365 4.120 0.001 0.000 0.269 192 V C -1.818 174.288 176.094 0.021 0.000 1.036 192 V CA -1.731 60.580 62.300 0.019 0.000 0.821 192 V CB 0.867 32.700 31.823 0.015 0.000 1.052 192 V HN 0.192 nan 8.190 nan 0.000 0.462 193 P HA 0.000 nan 4.420 nan 0.000 0.216 193 P CA 0.000 63.115 63.100 0.026 0.000 0.800 193 P CB 0.000 31.717 31.700 0.029 0.000 0.726