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 2ce3_1_L DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PXXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIITRA 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.579 174.600 -0.034 0.000 1.055 15 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 15 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 16 L N 3.241 124.434 121.223 -0.049 0.000 1.997 16 L HA -0.027 4.312 4.340 -0.001 0.000 0.216 16 L C 2.404 179.202 176.870 -0.119 0.000 1.074 16 L CA 3.120 57.914 54.840 -0.076 0.000 0.763 16 L CB -1.411 40.601 42.059 -0.078 0.000 0.890 16 L HN 0.983 nan 8.230 nan 0.000 0.434 17 T N -0.432 114.043 114.554 -0.131 0.000 2.624 17 T HA -0.240 4.109 4.350 -0.001 0.000 0.268 17 T C 1.555 176.130 174.700 -0.208 0.000 1.041 17 T CA 1.877 63.845 62.100 -0.220 0.000 1.159 17 T CB -0.467 68.327 68.868 -0.124 0.000 0.863 17 T HN 0.458 nan 8.240 nan 0.000 0.434 18 D N 0.117 120.494 120.400 -0.038 0.000 2.144 18 D HA -0.010 4.629 4.640 -0.001 0.000 0.200 18 D C 2.367 178.685 176.300 0.029 0.000 0.978 18 D CA 0.732 54.769 54.000 0.061 0.000 0.833 18 D CB -0.462 40.374 40.800 0.059 0.000 0.961 18 D HN 0.257 nan 8.370 nan 0.000 0.470 19 S N -0.224 115.460 115.700 -0.026 0.000 2.368 19 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 19 S C 2.136 176.705 174.600 -0.051 0.000 1.030 19 S CA 1.422 59.605 58.200 -0.028 0.000 0.999 19 S CB -0.225 62.952 63.200 -0.038 0.000 0.844 19 S HN 0.214 nan 8.310 nan 0.000 0.459 20 V N -0.153 119.679 119.914 -0.136 0.000 2.379 20 V HA -0.063 4.056 4.120 -0.001 0.000 0.245 20 V C 1.793 177.823 176.094 -0.107 0.000 1.044 20 V CA 1.672 63.873 62.300 -0.165 0.000 1.036 20 V CB -1.308 30.367 31.823 -0.247 0.000 0.664 20 V HN 0.689 nan 8.190 nan 0.000 0.453 21 Y N 0.956 121.214 120.300 -0.070 0.000 2.151 21 Y HA -0.221 4.328 4.550 -0.002 0.000 0.284 21 Y C 2.908 178.820 175.900 0.019 0.000 1.166 21 Y CA 2.155 60.237 58.100 -0.029 0.000 1.163 21 Y CB -0.161 38.279 38.460 -0.034 0.000 0.974 21 Y HN 0.368 nan 8.280 nan 0.000 0.511 22 E N 0.562 120.855 120.200 0.156 0.000 2.051 22 E HA -0.258 4.092 4.350 -0.001 0.000 0.192 22 E C 2.282 178.927 176.600 0.074 0.000 0.991 22 E CA 0.939 57.399 56.400 0.100 0.000 0.799 22 E CB -0.058 29.680 29.700 0.064 0.000 0.748 22 E HN 0.267 nan 8.360 nan 0.000 0.449 23 R N 0.021 120.548 120.500 0.046 0.000 2.103 23 R HA -0.171 4.168 4.340 -0.001 0.000 0.242 23 R C 2.341 178.673 176.300 0.053 0.000 1.142 23 R CA 1.133 57.251 56.100 0.030 0.000 0.960 23 R CB -0.387 29.912 30.300 -0.001 0.000 0.858 23 R HN 0.182 nan 8.270 nan 0.000 0.439 24 L N 0.226 121.501 121.223 0.087 0.000 2.093 24 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 24 L C 2.014 178.966 176.870 0.136 0.000 1.085 24 L CA 1.457 56.377 54.840 0.133 0.000 0.755 24 L CB -0.774 41.428 42.059 0.239 0.000 0.904 24 L HN 0.286 nan 8.230 nan 0.000 0.435 25 L N -1.174 120.132 121.223 0.138 0.000 2.081 25 L HA -0.300 4.039 4.340 -0.001 0.000 0.212 25 L C 2.420 179.334 176.870 0.073 0.000 1.080 25 L CA 1.358 56.261 54.840 0.104 0.000 0.754 25 L CB -0.372 41.741 42.059 0.090 0.000 0.893 25 L HN 0.264 nan 8.230 nan 0.000 0.433 26 S N -0.594 115.143 115.700 0.061 0.000 2.440 26 S HA -0.147 4.322 4.470 -0.001 0.000 0.238 26 S C 1.328 175.952 174.600 0.040 0.000 1.010 26 S CA 1.055 59.281 58.200 0.043 0.000 0.972 26 S CB -0.159 63.061 63.200 0.033 0.000 0.774 26 S HN 0.455 nan 8.310 nan 0.000 0.501 27 E N 0.387 120.616 120.200 0.048 0.000 2.451 27 E HA 0.191 4.540 4.350 -0.001 0.000 0.194 27 E C -0.054 176.575 176.600 0.049 0.000 1.027 27 E CA -0.160 56.265 56.400 0.042 0.000 0.914 27 E CB 0.097 29.820 29.700 0.038 0.000 1.054 27 E HN 0.396 nan 8.360 nan 0.000 0.461 28 R N 0.226 120.759 120.500 0.055 0.000 3.770 28 R HA -0.172 4.167 4.340 -0.001 0.000 0.305 28 R C -0.211 176.129 176.300 0.066 0.000 1.184 28 R CA 0.538 56.671 56.100 0.054 0.000 0.823 28 R CB -2.242 28.084 30.300 0.043 0.000 1.285 28 R HN 0.191 nan 8.270 nan 0.000 0.499 29 I N 1.932 122.554 120.570 0.088 0.000 2.354 29 I HA 0.467 4.636 4.170 -0.001 0.000 0.292 29 I C 0.768 176.963 176.117 0.131 0.000 0.989 29 I CA -0.896 60.466 61.300 0.103 0.000 1.188 29 I CB 1.256 39.323 38.000 0.111 0.000 1.342 29 I HN 0.101 nan 8.210 nan 0.000 0.457 30 I N 1.657 122.262 120.570 0.058 0.000 2.934 30 I HA 0.621 4.790 4.170 -0.001 0.000 0.306 30 I C -1.634 174.433 176.117 -0.084 0.000 1.110 30 I CA -0.747 60.603 61.300 0.084 0.000 1.019 30 I CB 2.485 40.522 38.000 0.061 0.000 1.227 30 I HN 0.242 nan 8.210 nan 0.000 0.434 31 F N 3.634 123.593 119.950 0.014 0.000 2.507 31 F HA 0.571 5.098 4.527 -0.001 0.000 0.325 31 F C -0.648 175.140 175.800 -0.020 0.000 1.116 31 F CA -0.729 57.281 58.000 0.016 0.000 0.930 31 F CB 2.173 41.123 39.000 -0.084 0.000 1.146 31 F HN 0.314 nan 8.300 nan 0.000 0.447 32 L N 3.583 124.912 121.223 0.177 0.000 2.356 32 L HA 0.629 4.968 4.340 -0.001 0.000 0.264 32 L C 0.133 177.098 176.870 0.158 0.000 1.029 32 L CA 0.092 55.007 54.840 0.126 0.000 0.897 32 L CB 0.787 42.900 42.059 0.090 0.000 1.256 32 L HN 0.678 nan 8.230 nan 0.000 0.444 33 G N 1.716 110.603 108.800 0.144 0.000 3.735 33 G HA2 0.418 4.377 3.960 -0.001 0.000 0.283 33 G HA3 0.418 4.377 3.960 -0.001 0.000 0.283 33 G C -0.144 174.812 174.900 0.093 0.000 1.007 33 G CA 0.568 45.758 45.100 0.151 0.000 0.821 33 G HN 0.687 nan 8.290 nan 0.000 0.505 34 S N -1.333 114.409 115.700 0.071 0.000 2.688 34 S HA 0.527 4.996 4.470 -0.001 0.000 0.275 34 S C -0.703 173.926 174.600 0.048 0.000 1.175 34 S CA -0.788 57.442 58.200 0.051 0.000 0.818 34 S CB 1.806 65.030 63.200 0.039 0.000 1.157 34 S HN 0.090 nan 8.310 nan 0.000 0.482 35 E N 0.832 121.054 120.200 0.038 0.000 3.025 35 E HA 0.109 4.459 4.350 -0.001 0.000 0.248 35 E C -0.561 176.064 176.600 0.041 0.000 0.938 35 E CA -0.086 56.336 56.400 0.037 0.000 0.958 35 E CB 0.061 29.778 29.700 0.027 0.000 0.898 35 E HN 0.464 nan 8.360 nan 0.000 0.537 36 V N 6.372 126.316 119.914 0.050 0.000 2.425 36 V HA 0.055 4.174 4.120 -0.001 0.000 0.276 36 V C 0.228 176.348 176.094 0.044 0.000 1.017 36 V CA 0.114 62.446 62.300 0.053 0.000 1.062 36 V CB -0.472 31.391 31.823 0.067 0.000 0.997 36 V HN 0.753 nan 8.190 nan 0.000 0.476 37 N N 2.437 121.160 118.700 0.038 0.000 3.102 37 N HA 0.384 5.124 4.740 -0.001 0.000 0.299 37 N C 0.300 175.828 175.510 0.031 0.000 1.482 37 N CA -0.938 52.130 53.050 0.032 0.000 0.785 37 N CB 0.615 39.117 38.487 0.024 0.000 1.680 37 N HN 0.132 nan 8.380 nan 0.000 0.594 38 D N -0.330 120.086 120.400 0.026 0.000 2.133 38 D HA -0.177 4.463 4.640 -0.001 0.000 0.195 38 D C 1.137 177.451 176.300 0.024 0.000 0.997 38 D CA 1.575 55.590 54.000 0.025 0.000 0.840 38 D CB -0.034 40.778 40.800 0.020 0.000 0.947 38 D HN 0.647 nan 8.370 nan 0.000 0.452 39 E N 0.148 120.360 120.200 0.020 0.000 2.028 39 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 39 E C 2.110 178.721 176.600 0.019 0.000 0.988 39 E CA 0.347 56.758 56.400 0.018 0.000 0.799 39 E CB -0.222 29.487 29.700 0.015 0.000 0.755 39 E HN 0.106 nan 8.360 nan 0.000 0.447 40 I N 0.783 121.365 120.570 0.021 0.000 2.208 40 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 40 I C 2.227 178.360 176.117 0.026 0.000 1.097 40 I CA 1.514 62.826 61.300 0.021 0.000 1.363 40 I CB -1.668 36.348 38.000 0.026 0.000 1.051 40 I HN 0.102 nan 8.210 nan 0.000 0.413 41 A N 0.660 123.501 122.820 0.034 0.000 1.898 41 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 41 A C 2.140 179.744 177.584 0.034 0.000 1.181 41 A CA 1.517 53.579 52.037 0.041 0.000 0.620 41 A CB -0.643 18.386 19.000 0.049 0.000 0.819 41 A HN 0.382 nan 8.150 nan 0.000 0.442 42 N N 0.126 118.842 118.700 0.027 0.000 2.036 42 N HA -0.186 4.554 4.740 -0.001 0.000 0.195 42 N C 1.815 177.337 175.510 0.020 0.000 1.037 42 N CA 1.798 54.862 53.050 0.023 0.000 0.855 42 N CB -0.447 38.052 38.487 0.019 0.000 1.033 42 N HN 0.512 nan 8.380 nan 0.000 0.423 43 R N 0.070 120.580 120.500 0.016 0.000 2.091 43 R HA -0.060 4.279 4.340 -0.001 0.000 0.238 43 R C 2.128 178.436 176.300 0.013 0.000 1.136 43 R CA 0.774 56.880 56.100 0.011 0.000 0.959 43 R CB -0.481 29.821 30.300 0.002 0.000 0.856 43 R HN 0.141 nan 8.270 nan 0.000 0.437 44 L N -0.041 121.193 121.223 0.018 0.000 2.072 44 L HA -0.148 4.192 4.340 -0.001 0.000 0.205 44 L C 2.011 178.897 176.870 0.027 0.000 1.079 44 L CA 1.521 56.376 54.840 0.024 0.000 0.752 44 L CB -0.343 41.736 42.059 0.033 0.000 0.906 44 L HN 0.260 nan 8.230 nan 0.000 0.436 45 C N -0.855 118.462 119.300 0.028 0.000 2.413 45 C HA -0.213 4.246 4.460 -0.001 0.000 0.276 45 C C 2.976 177.977 174.990 0.018 0.000 1.236 45 C CA 0.653 59.686 59.018 0.024 0.000 1.735 45 C CB -1.597 26.159 27.740 0.026 0.000 2.031 45 C HN 0.700 nan 8.230 nan 0.000 0.474 46 A N 0.259 123.090 122.820 0.018 0.000 1.884 46 A HA -0.334 3.986 4.320 -0.001 0.000 0.219 46 A C 2.054 179.649 177.584 0.018 0.000 1.197 46 A CA 2.322 54.369 52.037 0.017 0.000 0.637 46 A CB -0.875 18.135 19.000 0.017 0.000 0.827 46 A HN 0.782 nan 8.150 nan 0.000 0.450 47 Q N -0.788 119.025 119.800 0.021 0.000 2.096 47 Q HA -0.134 4.205 4.340 -0.001 0.000 0.204 47 Q C 2.124 178.139 176.000 0.024 0.000 0.982 47 Q CA 1.603 57.422 55.803 0.026 0.000 0.850 47 Q CB -0.362 28.394 28.738 0.030 0.000 0.901 47 Q HN 0.788 nan 8.270 nan 0.000 0.422 48 I N 0.488 121.070 120.570 0.020 0.000 2.179 48 I HA -0.292 3.877 4.170 -0.001 0.000 0.242 48 I C 2.165 178.288 176.117 0.010 0.000 1.088 48 I CA 1.070 62.378 61.300 0.014 0.000 1.357 48 I CB -0.264 37.742 38.000 0.009 0.000 1.051 48 I HN 0.188 nan 8.210 nan 0.000 0.409 49 L N -0.055 121.174 121.223 0.010 0.000 2.083 49 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 49 L C 2.532 179.408 176.870 0.010 0.000 1.083 49 L CA 0.948 55.792 54.840 0.007 0.000 0.752 49 L CB -0.431 41.633 42.059 0.007 0.000 0.899 49 L HN 0.294 nan 8.230 nan 0.000 0.433 50 L N -0.817 120.415 121.223 0.014 0.000 2.027 50 L HA -0.180 4.159 4.340 -0.001 0.000 0.206 50 L C 2.252 179.132 176.870 0.017 0.000 1.074 50 L CA 1.644 56.494 54.840 0.017 0.000 0.745 50 L CB -0.359 41.712 42.059 0.021 0.000 0.898 50 L HN 0.028 nan 8.230 nan 0.000 0.433 51 L N 0.111 121.346 121.223 0.020 0.000 2.017 51 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 51 L C 2.759 179.637 176.870 0.015 0.000 1.073 51 L CA 2.000 56.852 54.840 0.021 0.000 0.745 51 L CB -1.974 40.100 42.059 0.025 0.000 0.894 51 L HN 0.387 nan 8.230 nan 0.000 0.432 52 A N -0.770 122.056 122.820 0.010 0.000 1.933 52 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 52 A C 2.463 180.051 177.584 0.006 0.000 1.175 52 A CA 1.766 53.806 52.037 0.005 0.000 0.628 52 A CB -0.727 18.273 19.000 0.000 0.000 0.814 52 A HN 0.395 nan 8.150 nan 0.000 0.444 53 A N -0.627 122.197 122.820 0.007 0.000 1.968 53 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 53 A C 1.922 179.512 177.584 0.009 0.000 1.169 53 A CA 1.583 53.625 52.037 0.007 0.000 0.638 53 A CB -0.384 18.621 19.000 0.008 0.000 0.812 53 A HN 0.616 nan 8.150 nan 0.000 0.446 54 E N -0.671 119.536 120.200 0.011 0.000 2.015 54 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 54 E C -0.028 176.579 176.600 0.011 0.000 0.991 54 E CA 1.227 57.635 56.400 0.013 0.000 0.802 54 E CB 0.168 29.877 29.700 0.016 0.000 0.759 54 E HN 0.488 nan 8.360 nan 0.000 0.447 55 D N -2.202 118.205 120.400 0.012 0.000 2.616 55 D HA 0.213 4.852 4.640 -0.001 0.000 0.238 55 D C -0.550 175.756 176.300 0.009 0.000 1.354 55 D CA -0.072 53.934 54.000 0.010 0.000 0.970 55 D CB 1.615 42.422 40.800 0.012 0.000 1.369 55 D HN 0.094 nan 8.370 nan 0.000 0.585 56 A N 2.296 125.120 122.820 0.007 0.000 2.167 56 A HA -0.042 4.278 4.320 -0.001 0.000 0.214 56 A C 1.681 179.267 177.584 0.004 0.000 1.151 56 A CA 1.109 53.149 52.037 0.004 0.000 0.735 56 A CB -0.008 18.993 19.000 0.002 0.000 0.802 56 A HN 0.452 nan 8.150 nan 0.000 0.467 57 S N -1.405 114.299 115.700 0.006 0.000 2.605 57 S HA 0.247 4.716 4.470 -0.001 0.000 0.217 57 S C 0.308 174.914 174.600 0.009 0.000 0.958 57 S CA -0.004 58.200 58.200 0.006 0.000 0.919 57 S CB -0.228 62.976 63.200 0.007 0.000 0.780 57 S HN 0.435 nan 8.310 nan 0.000 0.507 58 K N 0.822 121.229 120.400 0.011 0.000 2.464 58 K HA 0.410 4.730 4.320 -0.001 0.000 0.253 58 K C -1.621 174.991 176.600 0.020 0.000 0.933 58 K CA -0.602 55.695 56.287 0.016 0.000 0.801 58 K CB 1.310 33.820 32.500 0.017 0.000 1.271 58 K HN -0.048 nan 8.250 nan 0.000 0.430 59 D N 2.158 122.574 120.400 0.027 0.000 2.368 59 D HA 0.182 4.821 4.640 -0.001 0.000 0.240 59 D C -0.195 176.128 176.300 0.038 0.000 1.169 59 D CA 0.378 54.398 54.000 0.034 0.000 0.906 59 D CB 0.606 41.435 40.800 0.050 0.000 1.187 59 D HN 0.381 nan 8.370 nan 0.000 0.435 60 I N 1.019 121.612 120.570 0.038 0.000 2.418 60 I HA 0.114 4.283 4.170 -0.001 0.000 0.287 60 I C -0.123 176.028 176.117 0.056 0.000 1.008 60 I CA -0.542 60.783 61.300 0.041 0.000 1.104 60 I CB 1.572 39.588 38.000 0.026 0.000 1.264 60 I HN 0.001 nan 8.210 nan 0.000 0.438 61 S N 6.628 122.368 115.700 0.066 0.000 2.513 61 S HA 0.504 4.973 4.470 -0.001 0.000 0.276 61 S C -0.524 174.081 174.600 0.008 0.000 1.254 61 S CA -0.443 57.800 58.200 0.072 0.000 1.053 61 S CB 1.252 64.477 63.200 0.041 0.000 0.958 61 S HN 0.392 nan 8.310 nan 0.000 0.491 62 L N 4.425 125.627 121.223 -0.035 0.000 2.349 62 L HA 0.563 4.902 4.340 -0.001 0.000 0.278 62 L C -1.815 174.929 176.870 -0.210 0.000 0.996 62 L CA -0.510 54.281 54.840 -0.081 0.000 0.825 62 L CB 0.488 42.530 42.059 -0.028 0.000 1.243 62 L HN 0.578 nan 8.230 nan 0.000 0.412 63 Y N 5.505 125.628 120.300 -0.295 0.000 2.330 63 Y HA 0.596 5.145 4.550 -0.001 0.000 0.336 63 Y C -0.045 175.785 175.900 -0.116 0.000 1.036 63 Y CA -0.248 57.685 58.100 -0.279 0.000 1.125 63 Y CB 1.563 39.595 38.460 -0.712 0.000 1.194 63 Y HN 0.471 nan 8.280 nan 0.000 0.469 64 I N 3.763 124.403 120.570 0.118 0.000 2.389 64 I HA 0.253 4.422 4.170 -0.001 0.000 0.288 64 I C -0.567 175.647 176.117 0.161 0.000 0.999 64 I CA -0.567 60.805 61.300 0.120 0.000 1.129 64 I CB 1.285 39.328 38.000 0.072 0.000 1.288 64 I HN 0.555 nan 8.210 nan 0.000 0.444 65 N N 4.552 123.357 118.700 0.174 0.000 2.750 65 N HA 0.258 4.998 4.740 -0.001 0.000 0.253 65 N C -1.538 174.040 175.510 0.114 0.000 1.408 65 N CA -0.112 53.028 53.050 0.150 0.000 0.780 65 N CB 1.187 39.782 38.487 0.179 0.000 1.191 65 N HN 0.519 nan 8.380 nan 0.000 0.511 66 S N 1.843 117.596 115.700 0.088 0.000 2.541 66 S HA 0.608 5.077 4.470 -0.001 0.000 0.280 66 S C -2.322 172.308 174.600 0.050 0.000 1.112 66 S CA -1.357 56.886 58.200 0.071 0.000 0.925 66 S CB 1.582 64.828 63.200 0.078 0.000 1.067 66 S HN 0.277 nan 8.310 nan 0.000 0.479 67 P HA 0.248 nan 4.420 nan 0.000 0.249 67 P C 1.050 178.370 177.300 0.034 0.000 1.241 67 P CA 0.952 64.064 63.100 0.019 0.000 0.781 67 P CB -0.472 31.230 31.700 0.002 0.000 1.088 68 G N -0.228 108.605 108.800 0.055 0.000 2.509 68 G HA2 0.125 4.084 3.960 -0.001 0.000 0.256 68 G HA3 0.125 4.084 3.960 -0.001 0.000 0.256 68 G C 0.222 175.163 174.900 0.068 0.000 1.152 68 G CA 0.057 45.201 45.100 0.074 0.000 0.951 68 G HN 0.730 nan 8.290 nan 0.000 0.559 69 G N -1.798 107.051 108.800 0.081 0.000 2.342 69 G HA2 0.399 4.358 3.960 -0.001 0.000 0.220 69 G HA3 0.399 4.358 3.960 -0.001 0.000 0.220 69 G C 0.579 175.520 174.900 0.068 0.000 1.243 69 G CA 1.156 46.298 45.100 0.071 0.000 1.083 69 G HN 2.523 nan 8.290 nan 0.000 0.500 70 S N -0.317 115.415 115.700 0.054 0.000 2.715 70 S HA 0.049 4.518 4.470 -0.001 0.000 0.318 70 S C 1.949 176.573 174.600 0.039 0.000 1.242 70 S CA 0.647 58.878 58.200 0.051 0.000 1.044 70 S CB -0.235 62.989 63.200 0.040 0.000 0.760 70 S HN 0.853 nan 8.310 nan 0.000 0.501 71 I N 4.335 124.928 120.570 0.039 0.000 2.252 71 I HA -0.111 4.059 4.170 -0.001 0.000 0.245 71 I C 2.714 178.807 176.117 -0.039 0.000 1.102 71 I CA 1.171 62.447 61.300 -0.039 0.000 1.385 71 I CB -0.836 37.119 38.000 -0.075 0.000 1.064 71 I HN 0.719 nan 8.210 nan 0.000 0.414 72 S N 0.451 116.157 115.700 0.011 0.000 2.370 72 S HA -0.179 4.290 4.470 -0.001 0.000 0.226 72 S C 2.184 176.802 174.600 0.030 0.000 1.033 72 S CA 1.529 59.740 58.200 0.017 0.000 1.011 72 S CB -0.162 63.059 63.200 0.036 0.000 0.852 72 S HN 0.510 nan 8.310 nan 0.000 0.457 73 A N 0.953 123.794 122.820 0.036 0.000 1.858 73 A HA 0.083 4.403 4.320 -0.001 0.000 0.216 73 A C 2.339 179.962 177.584 0.065 0.000 1.190 73 A CA 1.870 53.935 52.037 0.047 0.000 0.617 73 A CB -1.628 17.398 19.000 0.045 0.000 0.827 73 A HN 0.574 nan 8.150 nan 0.000 0.443 74 G N -0.911 107.922 108.800 0.055 0.000 2.476 74 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 74 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 74 G C 1.473 176.456 174.900 0.139 0.000 1.164 74 G CA 1.648 46.801 45.100 0.088 0.000 0.768 74 G HN 0.369 nan 8.290 nan 0.000 0.560 75 M N 1.217 120.853 119.600 0.061 0.000 2.296 75 M HA 0.238 4.717 4.480 -0.001 0.000 0.265 75 M C 2.616 179.038 176.300 0.204 0.000 1.064 75 M CA 0.839 56.221 55.300 0.136 0.000 1.109 75 M CB -0.414 32.194 32.600 0.013 0.000 1.396 75 M HN 0.279 nan 8.290 nan 0.000 0.430 76 A N -0.468 122.430 122.820 0.129 0.000 1.897 76 A HA -0.053 4.267 4.320 -0.001 0.000 0.215 76 A C 2.151 179.799 177.584 0.107 0.000 1.181 76 A CA 1.249 53.346 52.037 0.100 0.000 0.620 76 A CB -0.769 18.270 19.000 0.066 0.000 0.821 76 A HN 0.473 nan 8.150 nan 0.000 0.443 77 I N -1.715 118.935 120.570 0.132 0.000 2.127 77 I HA -0.296 3.873 4.170 -0.001 0.000 0.241 77 I C 2.462 178.679 176.117 0.166 0.000 1.075 77 I CA 1.910 63.289 61.300 0.131 0.000 1.334 77 I CB -0.517 37.569 38.000 0.142 0.000 1.040 77 I HN 0.518 nan 8.210 nan 0.000 0.405 78 Y N 2.200 122.594 120.300 0.156 0.000 2.081 78 Y HA -0.369 4.180 4.550 -0.001 0.000 0.280 78 Y C 2.206 178.184 175.900 0.131 0.000 1.163 78 Y CA 2.015 60.232 58.100 0.195 0.000 1.135 78 Y CB -0.570 38.134 38.460 0.408 0.000 0.970 78 Y HN 0.224 nan 8.280 nan 0.000 0.498 79 D N -0.939 119.424 120.400 -0.062 0.000 2.149 79 D HA -0.157 4.483 4.640 -0.001 0.000 0.198 79 D C 2.148 178.366 176.300 -0.137 0.000 0.990 79 D CA 2.046 55.958 54.000 -0.146 0.000 0.839 79 D CB -0.487 40.315 40.800 0.004 0.000 0.948 79 D HN 0.429 nan 8.370 nan 0.000 0.460 80 T N 0.382 114.898 114.554 -0.063 0.000 2.821 80 T HA -0.076 4.273 4.350 -0.001 0.000 0.267 80 T C 2.122 176.776 174.700 -0.076 0.000 1.046 80 T CA 0.746 62.818 62.100 -0.047 0.000 1.139 80 T CB -0.091 68.773 68.868 -0.006 0.000 0.871 80 T HN 0.134 nan 8.240 nan 0.000 0.454 81 M N 0.659 120.197 119.600 -0.103 0.000 2.080 81 M HA -0.101 4.378 4.480 -0.001 0.000 0.260 81 M C 2.452 178.649 176.300 -0.172 0.000 1.068 81 M CA 1.361 56.591 55.300 -0.117 0.000 1.109 81 M CB -0.615 31.930 32.600 -0.093 0.000 1.342 81 M HN 0.077 nan 8.290 nan 0.000 0.405 82 V N 0.580 120.309 119.914 -0.308 0.000 2.332 82 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 82 V C 2.243 178.256 176.094 -0.135 0.000 1.055 82 V CA 1.714 63.860 62.300 -0.257 0.000 1.038 82 V CB -0.688 30.923 31.823 -0.353 0.000 0.651 82 V HN 0.491 nan 8.190 nan 0.000 0.450 83 L N 0.382 121.538 121.223 -0.113 0.000 2.012 83 L HA -0.012 4.327 4.340 -0.001 0.000 0.210 83 L C 1.625 178.468 176.870 -0.046 0.000 1.073 83 L CA 1.146 55.948 54.840 -0.063 0.000 0.748 83 L CB -0.410 41.620 42.059 -0.047 0.000 0.891 83 L HN 0.366 nan 8.230 nan 0.000 0.431 84 A N 0.125 122.917 122.820 -0.048 0.000 2.548 84 A HA 0.112 4.431 4.320 -0.001 0.000 0.247 84 A C -1.562 176.005 177.584 -0.029 0.000 1.067 84 A CA -0.837 51.181 52.037 -0.031 0.000 0.757 84 A CB -0.239 18.745 19.000 -0.027 0.000 0.996 84 A HN 0.258 nan 8.150 nan 0.000 0.504 85 P HA -0.078 nan 4.420 nan 0.000 0.216 85 P C 0.753 178.044 177.300 -0.014 0.000 1.153 85 P CA 1.176 64.267 63.100 -0.015 0.000 0.848 85 P CB -0.487 31.208 31.700 -0.009 0.000 0.787 86 C N -0.353 118.942 119.300 -0.010 0.000 2.705 86 C HA 0.287 4.746 4.460 -0.001 0.000 0.382 86 C C 0.608 175.591 174.990 -0.011 0.000 1.322 86 C CA -1.348 57.666 59.018 -0.006 0.000 2.290 86 C CB -0.583 27.158 27.740 0.002 0.000 2.650 86 C HN 0.150 nan 8.230 nan 0.000 0.695 87 D N 0.246 120.643 120.400 -0.006 0.000 2.357 87 D HA 0.476 5.116 4.640 -0.001 0.000 0.242 87 D C -0.343 175.953 176.300 -0.006 0.000 1.153 87 D CA 0.334 54.327 54.000 -0.011 0.000 0.918 87 D CB 0.653 41.452 40.800 -0.003 0.000 1.181 87 D HN 0.567 nan 8.370 nan 0.000 0.435 88 I N 1.127 121.686 120.570 -0.019 0.000 2.439 88 I HA 0.325 4.494 4.170 -0.001 0.000 0.285 88 I C -0.303 175.803 176.117 -0.019 0.000 1.021 88 I CA -0.633 60.660 61.300 -0.012 0.000 1.091 88 I CB 1.766 39.749 38.000 -0.028 0.000 1.242 88 I HN 0.269 nan 8.210 nan 0.000 0.439 89 A N 4.549 127.388 122.820 0.032 0.000 2.320 89 A HA 0.666 4.985 4.320 -0.001 0.000 0.287 89 A C 0.262 177.844 177.584 -0.004 0.000 1.181 89 A CA -0.309 51.750 52.037 0.037 0.000 0.831 89 A CB 0.202 19.324 19.000 0.202 0.000 1.102 89 A HN 0.673 nan 8.150 nan 0.000 0.513 90 T N -0.238 114.231 114.554 -0.141 0.000 2.902 90 T HA 0.675 5.024 4.350 -0.001 0.000 0.283 90 T C -0.888 173.645 174.700 -0.278 0.000 1.009 90 T CA -0.363 61.658 62.100 -0.133 0.000 1.051 90 T CB 0.744 69.537 68.868 -0.126 0.000 0.999 90 T HN 0.412 nan 8.240 nan 0.000 0.474 91 Y N 0.535 120.696 120.300 -0.232 0.000 2.333 91 Y HA 0.552 5.101 4.550 -0.001 0.000 0.324 91 Y C 0.296 176.140 175.900 -0.093 0.000 1.033 91 Y CA -1.252 56.724 58.100 -0.208 0.000 1.224 91 Y CB 1.547 39.602 38.460 -0.674 0.000 1.120 91 Y HN 1.051 nan 8.280 nan 0.000 0.457 92 A N 4.715 127.600 122.820 0.108 0.000 2.444 92 A HA 0.206 4.525 4.320 -0.001 0.000 0.287 92 A C 1.057 178.751 177.584 0.183 0.000 1.195 92 A CA -0.203 51.904 52.037 0.117 0.000 0.858 92 A CB 0.155 19.202 19.000 0.078 0.000 1.117 92 A HN 1.098 nan 8.150 nan 0.000 0.521 93 M N 2.928 122.657 119.600 0.214 0.000 2.466 93 M HA 0.242 4.721 4.480 -0.001 0.000 0.265 93 M C 1.076 177.493 176.300 0.194 0.000 1.122 93 M CA 2.026 57.479 55.300 0.256 0.000 1.157 93 M CB 0.217 33.019 32.600 0.337 0.000 1.352 93 M HN 0.662 nan 8.290 nan 0.000 0.464 94 G N 0.218 109.114 108.800 0.160 0.000 2.861 94 G HA2 0.231 4.190 3.960 -0.001 0.000 0.140 94 G HA3 0.231 4.190 3.960 -0.001 0.000 0.140 94 G C -0.433 174.530 174.900 0.104 0.000 1.440 94 G CA -0.393 44.785 45.100 0.129 0.000 0.907 94 G HN 0.270 nan 8.290 nan 0.000 0.686 95 M N 1.837 121.488 119.600 0.084 0.000 2.268 95 M HA 0.733 5.213 4.480 -0.001 0.000 0.344 95 M C -1.282 175.053 176.300 0.059 0.000 1.106 95 M CA -0.715 54.620 55.300 0.060 0.000 1.010 95 M CB 2.056 34.674 32.600 0.031 0.000 1.649 95 M HN 0.377 nan 8.290 nan 0.000 0.443 96 A N 4.156 126.999 122.820 0.038 0.000 2.360 96 A HA 0.834 5.154 4.320 -0.001 0.000 0.309 96 A C -1.082 176.501 177.584 -0.001 0.000 1.311 96 A CA -0.529 51.519 52.037 0.019 0.000 0.805 96 A CB 0.543 19.540 19.000 -0.006 0.000 1.144 96 A HN 0.903 nan 8.150 nan 0.000 0.486 97 A N 2.269 125.104 122.820 0.025 0.000 2.365 97 A HA 0.877 5.196 4.320 -0.001 0.000 0.318 97 A C 0.847 178.476 177.584 0.075 0.000 1.091 97 A CA 0.373 52.431 52.037 0.035 0.000 0.763 97 A CB 0.638 19.648 19.000 0.017 0.000 1.248 97 A HN 2.697 nan 8.150 nan 0.000 0.442 98 S N 1.842 117.613 115.700 0.118 0.000 4.150 98 S HA -0.339 4.131 4.470 -0.001 0.000 0.551 98 S C 1.417 176.117 174.600 0.166 0.000 1.874 98 S CA 2.080 60.385 58.200 0.175 0.000 4.241 98 S CB -1.344 61.983 63.200 0.213 0.000 0.292 98 S HN 1.068 nan 8.310 nan 0.000 0.469 99 M N 2.624 122.311 119.600 0.144 0.000 2.229 99 M HA 0.109 4.589 4.480 -0.001 0.000 0.264 99 M C 2.653 179.074 176.300 0.201 0.000 1.063 99 M CA 1.984 57.384 55.300 0.167 0.000 1.114 99 M CB -2.512 30.149 32.600 0.101 0.000 1.387 99 M HN 0.835 nan 8.290 nan 0.000 0.420 100 G N 0.320 109.200 108.800 0.133 0.000 2.513 100 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.219 100 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.219 100 G C 1.500 176.448 174.900 0.080 0.000 1.160 100 G CA 1.190 46.350 45.100 0.100 0.000 0.767 100 G HN 0.507 nan 8.290 nan 0.000 0.571 101 E N 0.057 120.296 120.200 0.065 0.000 2.106 101 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 101 E C 2.135 178.795 176.600 0.100 0.000 0.984 101 E CA 0.791 57.178 56.400 -0.020 0.000 0.806 101 E CB -0.369 29.259 29.700 -0.121 0.000 0.750 101 E HN 0.414 nan 8.360 nan 0.000 0.458 102 F N 1.176 121.170 119.950 0.073 0.000 2.128 102 F HA -0.061 4.465 4.527 -0.001 0.000 0.295 102 F C 2.246 178.108 175.800 0.103 0.000 1.100 102 F CA 1.091 59.179 58.000 0.147 0.000 1.260 102 F CB -0.225 38.850 39.000 0.125 0.000 1.009 102 F HN -0.043 nan 8.300 nan 0.000 0.476 103 L N -0.224 121.114 121.223 0.193 0.000 2.141 103 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 103 L C 2.363 179.189 176.870 -0.073 0.000 1.094 103 L CA 0.788 55.672 54.840 0.074 0.000 0.763 103 L CB -0.718 41.442 42.059 0.168 0.000 0.908 103 L HN 0.321 nan 8.230 nan 0.000 0.437 104 L N 0.440 121.634 121.223 -0.048 0.000 1.988 104 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 104 L C 2.652 179.424 176.870 -0.164 0.000 1.071 104 L CA 2.079 56.868 54.840 -0.084 0.000 0.744 104 L CB -0.740 41.290 42.059 -0.048 0.000 0.893 104 L HN 0.105 nan 8.230 nan 0.000 0.433 105 A N -0.369 122.372 122.820 -0.131 0.000 2.024 105 A HA -0.108 4.212 4.320 -0.001 0.000 0.220 105 A C 2.294 179.476 177.584 -0.671 0.000 1.164 105 A CA 1.646 53.583 52.037 -0.167 0.000 0.643 105 A CB -1.164 17.935 19.000 0.165 0.000 0.806 105 A HN 0.634 nan 8.150 nan 0.000 0.451 106 A N -0.340 121.920 122.820 -0.934 0.000 2.235 106 A HA 0.426 4.745 4.320 -0.001 0.000 0.208 106 A C 1.428 178.657 177.584 -0.591 0.000 1.172 106 A CA 0.677 51.938 52.037 -1.292 0.000 0.786 106 A CB -0.976 17.529 19.000 -0.824 0.000 0.804 106 A HN 0.728 nan 8.150 nan 0.000 0.479 107 G N -0.417 108.147 108.800 -0.394 0.000 2.664 107 G HA2 0.366 4.325 3.960 -0.001 0.000 0.242 107 G HA3 0.366 4.325 3.960 -0.001 0.000 0.242 107 G C 0.138 174.895 174.900 -0.237 0.000 1.225 107 G CA 0.098 45.050 45.100 -0.247 0.000 0.849 107 G HN 0.216 nan 8.290 nan 0.000 0.581 108 T N 2.528 116.988 114.554 -0.157 0.000 2.905 108 T HA 0.053 4.402 4.350 -0.001 0.000 0.299 108 T C 0.566 175.182 174.700 -0.140 0.000 1.024 108 T CA -0.005 62.022 62.100 -0.122 0.000 1.151 108 T CB 0.319 69.142 68.868 -0.074 0.000 0.987 108 T HN 0.327 nan 8.240 nan 0.000 0.535 109 K N 2.526 122.855 120.400 -0.119 0.000 2.491 109 K HA 0.179 4.499 4.320 -0.001 0.000 0.279 109 K C 1.530 178.065 176.600 -0.109 0.000 1.026 109 K CA 0.801 57.017 56.287 -0.120 0.000 1.070 109 K CB -0.286 32.166 32.500 -0.080 0.000 0.887 109 K HN 1.036 nan 8.250 nan 0.000 0.481 110 G N 2.650 111.363 108.800 -0.144 0.000 2.176 110 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.253 110 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.253 110 G C 0.320 175.161 174.900 -0.099 0.000 0.979 110 G CA 0.251 45.310 45.100 -0.067 0.000 0.641 110 G HN 0.541 nan 8.290 nan 0.000 0.530 111 K N 0.069 120.327 120.400 -0.237 0.000 2.792 111 K HA 0.247 4.566 4.320 -0.001 0.000 0.207 111 K C 0.342 176.628 176.600 -0.525 0.000 1.103 111 K CA -0.401 55.694 56.287 -0.320 0.000 1.048 111 K CB 0.840 33.308 32.500 -0.053 0.000 0.777 111 K HN 0.270 nan 8.250 nan 0.000 0.468 112 R N 0.838 120.949 120.500 -0.648 0.000 2.343 112 R HA 0.370 4.709 4.340 -0.001 0.000 0.320 112 R C -1.094 174.832 176.300 -0.623 0.000 0.956 112 R CA -0.549 55.239 56.100 -0.519 0.000 0.836 112 R CB 0.860 30.964 30.300 -0.327 0.000 1.151 112 R HN 0.014 nan 8.270 nan 0.000 0.450 113 Y N 0.461 120.558 120.300 -0.337 0.000 2.485 113 Y HA 0.662 5.212 4.550 -0.001 0.000 0.345 113 Y C 0.076 175.913 175.900 -0.105 0.000 0.998 113 Y CA -1.161 56.814 58.100 -0.209 0.000 1.059 113 Y CB 2.204 40.456 38.460 -0.346 0.000 1.234 113 Y HN 0.578 nan 8.280 nan 0.000 0.461 114 A N 3.153 126.064 122.820 0.151 0.000 2.350 114 A HA 0.785 5.104 4.320 -0.001 0.000 0.324 114 A C -1.009 176.675 177.584 0.166 0.000 1.118 114 A CA -0.787 51.332 52.037 0.138 0.000 0.783 114 A CB 0.699 19.758 19.000 0.098 0.000 1.236 114 A HN 0.772 nan 8.150 nan 0.000 0.457 115 L N 2.196 123.521 121.223 0.169 0.000 2.439 115 L HA 0.272 4.611 4.340 -0.001 0.000 0.261 115 L C -1.486 175.428 176.870 0.073 0.000 1.153 115 L CA -1.820 53.106 54.840 0.144 0.000 0.808 115 L CB 0.579 42.744 42.059 0.177 0.000 1.126 115 L HN 0.478 nan 8.230 nan 0.000 0.460 116 P HA -0.183 nan 4.420 nan 0.000 0.217 116 P C 0.507 177.613 177.300 -0.322 0.000 1.151 116 P CA 1.751 64.717 63.100 -0.225 0.000 0.849 116 P CB 0.096 31.552 31.700 -0.407 0.000 0.787 117 H N -2.723 116.414 119.070 0.110 0.000 2.581 117 H HA 0.488 5.043 4.556 -0.001 0.000 0.275 117 H C 0.554 175.953 175.328 0.119 0.000 1.126 117 H CA -0.517 55.597 56.048 0.111 0.000 1.097 117 H CB -0.028 29.788 29.762 0.091 0.000 1.626 117 H HN 0.052 nan 8.280 nan 0.000 0.565 118 A N 1.304 124.239 122.820 0.191 0.000 2.507 118 A HA 0.279 4.598 4.320 -0.001 0.000 0.235 118 A C 0.320 178.018 177.584 0.191 0.000 1.070 118 A CA 0.166 52.305 52.037 0.170 0.000 0.768 118 A CB 0.254 19.341 19.000 0.144 0.000 1.011 118 A HN 0.483 nan 8.150 nan 0.000 0.502 119 R N 0.065 120.668 120.500 0.171 0.000 2.740 119 R HA 0.674 5.013 4.340 -0.001 0.000 0.282 119 R C -1.034 175.363 176.300 0.163 0.000 0.969 119 R CA -0.425 55.809 56.100 0.224 0.000 0.918 119 R CB 1.901 32.307 30.300 0.177 0.000 1.175 119 R HN 0.660 nan 8.270 nan 0.000 0.464 120 I N 3.759 124.460 120.570 0.218 0.000 2.436 120 I HA 0.319 4.488 4.170 -0.001 0.000 0.289 120 I C -1.157 175.074 176.117 0.190 0.000 1.010 120 I CA -0.956 60.377 61.300 0.054 0.000 1.098 120 I CB 1.696 39.578 38.000 -0.196 0.000 1.266 120 I HN 0.264 nan 8.210 nan 0.000 0.434 121 L N 6.670 127.944 121.223 0.086 0.000 2.325 121 L HA 0.500 4.840 4.340 -0.001 0.000 0.281 121 L C 0.048 176.987 176.870 0.115 0.000 1.004 121 L CA -0.089 54.842 54.840 0.152 0.000 0.823 121 L CB 1.574 43.683 42.059 0.084 0.000 1.236 121 L HN 0.495 nan 8.230 nan 0.000 0.415 122 M N 2.659 122.380 119.600 0.203 0.000 2.288 122 M HA 0.405 4.884 4.480 -0.001 0.000 0.334 122 M C -0.716 175.759 176.300 0.292 0.000 1.150 122 M CA -0.324 55.119 55.300 0.238 0.000 1.118 122 M CB 1.100 33.884 32.600 0.306 0.000 1.501 122 M HN 0.548 nan 8.290 nan 0.000 0.462 123 H N 0.415 119.583 119.070 0.163 0.000 3.085 123 H HA 0.235 4.790 4.556 -0.001 0.000 0.356 123 H C -1.519 173.920 175.328 0.186 0.000 1.178 123 H CA -0.682 55.453 56.048 0.145 0.000 1.214 123 H CB 1.460 31.286 29.762 0.108 0.000 1.881 123 H HN 0.583 nan 8.280 nan 0.000 0.538 124 Q N 5.823 125.446 119.800 -0.295 0.000 2.307 124 Q HA 0.278 4.617 4.340 -0.001 0.000 0.261 124 Q C -2.145 173.611 176.000 -0.406 0.000 1.051 124 Q CA -1.472 54.231 55.803 -0.167 0.000 0.911 124 Q CB 0.731 29.428 28.738 -0.068 0.000 1.227 124 Q HN 0.489 nan 8.270 nan 0.000 0.418 137 A N 2.519 125.342 122.820 0.004 0.000 1.908 137 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 137 A C 2.160 179.754 177.584 0.016 0.000 1.181 137 A CA 2.421 54.464 52.037 0.010 0.000 0.627 137 A CB -1.055 17.950 19.000 0.008 0.000 0.818 137 A HN 0.717 nan 8.150 nan 0.000 0.445 138 I N -2.013 118.565 120.570 0.014 0.000 2.286 138 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 138 I C 2.061 178.194 176.117 0.027 0.000 1.115 138 I CA 1.934 63.244 61.300 0.018 0.000 1.392 138 I CB -1.745 36.263 38.000 0.013 0.000 1.065 138 I HN 0.406 nan 8.210 nan 0.000 0.418 139 Q N 1.482 121.296 119.800 0.023 0.000 2.020 139 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 139 Q C 2.567 178.610 176.000 0.072 0.000 0.982 139 Q CA 2.227 58.050 55.803 0.033 0.000 0.838 139 Q CB -0.212 28.527 28.738 0.002 0.000 0.899 139 Q HN 0.705 nan 8.270 nan 0.000 0.423 140 A N 1.036 123.890 122.820 0.057 0.000 1.948 140 A HA -0.277 4.042 4.320 -0.001 0.000 0.220 140 A C 1.851 179.507 177.584 0.121 0.000 1.177 140 A CA 1.801 53.897 52.037 0.098 0.000 0.636 140 A CB -0.537 18.496 19.000 0.055 0.000 0.815 140 A HN 0.400 nan 8.150 nan 0.000 0.449 141 E N -0.524 119.717 120.200 0.069 0.000 2.017 141 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 141 E C 2.358 178.981 176.600 0.038 0.000 0.997 141 E CA 1.510 57.935 56.400 0.042 0.000 0.804 141 E CB -0.159 29.557 29.700 0.026 0.000 0.757 141 E HN 0.798 nan 8.360 nan 0.000 0.448 142 Q N -0.404 119.427 119.800 0.051 0.000 2.124 142 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 142 Q C 2.044 178.070 176.000 0.044 0.000 0.977 142 Q CA 1.217 57.042 55.803 0.036 0.000 0.850 142 Q CB -0.255 28.510 28.738 0.044 0.000 0.901 142 Q HN 0.282 nan 8.270 nan 0.000 0.429 143 F N 1.696 121.618 119.950 -0.048 0.000 2.113 143 F HA -0.112 4.414 4.527 -0.001 0.000 0.297 143 F C 2.271 178.019 175.800 -0.086 0.000 1.103 143 F CA 1.201 59.161 58.000 -0.067 0.000 1.248 143 F CB -0.497 38.468 39.000 -0.059 0.000 0.999 143 F HN 0.014 nan 8.300 nan 0.000 0.475 144 A N 0.031 122.776 122.820 -0.125 0.000 1.917 144 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 144 A C 2.370 179.797 177.584 -0.261 0.000 1.182 144 A CA 2.272 54.180 52.037 -0.214 0.000 0.633 144 A CB -1.495 17.477 19.000 -0.046 0.000 0.819 144 A HN 0.320 nan 8.150 nan 0.000 0.448 145 V N -0.544 119.266 119.914 -0.172 0.000 2.237 145 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 145 V C 2.390 178.359 176.094 -0.208 0.000 1.046 145 V CA 2.104 64.317 62.300 -0.144 0.000 1.007 145 V CB -0.512 31.263 31.823 -0.079 0.000 0.638 145 V HN 0.632 nan 8.190 nan 0.000 0.445 146 I N -0.628 119.798 120.570 -0.241 0.000 2.361 146 I HA -0.230 3.940 4.170 -0.001 0.000 0.251 146 I C 2.552 178.415 176.117 -0.423 0.000 1.133 146 I CA 1.626 62.766 61.300 -0.268 0.000 1.413 146 I CB -0.273 37.610 38.000 -0.195 0.000 1.073 146 I HN 0.204 nan 8.210 nan 0.000 0.424 147 K N 0.765 120.783 120.400 -0.636 0.000 2.009 147 K HA -0.295 4.024 4.320 -0.001 0.000 0.210 147 K C 2.245 178.423 176.600 -0.704 0.000 1.049 147 K CA 1.978 57.776 56.287 -0.815 0.000 0.929 147 K CB -0.177 31.720 32.500 -1.005 0.000 0.714 147 K HN 0.224 nan 8.250 nan 0.000 0.440 148 K N 0.784 120.924 120.400 -0.434 0.000 2.074 148 K HA -0.187 4.132 4.320 -0.001 0.000 0.209 148 K C 1.923 178.428 176.600 -0.159 0.000 1.048 148 K CA 1.653 57.813 56.287 -0.211 0.000 0.926 148 K CB 0.033 32.458 32.500 -0.126 0.000 0.713 148 K HN 0.059 nan 8.250 nan 0.000 0.444 149 E N 0.229 120.315 120.200 -0.191 0.000 2.150 149 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 149 E C 1.826 178.331 176.600 -0.158 0.000 0.985 149 E CA 0.852 57.172 56.400 -0.133 0.000 0.814 149 E CB -0.069 29.563 29.700 -0.113 0.000 0.752 149 E HN 0.421 nan 8.360 nan 0.000 0.466 150 M N -0.408 119.017 119.600 -0.292 0.000 2.123 150 M HA -0.121 4.359 4.480 -0.001 0.000 0.263 150 M C 1.752 178.020 176.300 -0.052 0.000 1.069 150 M CA 1.135 56.221 55.300 -0.356 0.000 1.133 150 M CB -0.369 31.890 32.600 -0.568 0.000 1.356 150 M HN -0.021 nan 8.290 nan 0.000 0.415 151 F N 0.631 120.519 119.950 -0.104 0.000 2.126 151 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 151 F C 2.753 178.508 175.800 -0.074 0.000 1.096 151 F CA 1.479 59.447 58.000 -0.053 0.000 1.255 151 F CB -1.396 37.571 39.000 -0.056 0.000 0.997 151 F HN 0.298 nan 8.300 nan 0.000 0.479 152 R N 0.513 121.068 120.500 0.091 0.000 2.075 152 R HA -0.135 4.204 4.340 -0.001 0.000 0.232 152 R C 2.150 178.370 176.300 -0.134 0.000 1.126 152 R CA 1.295 57.386 56.100 -0.015 0.000 0.963 152 R CB -0.459 29.825 30.300 -0.027 0.000 0.858 152 R HN 0.301 nan 8.270 nan 0.000 0.435 153 L N 0.396 121.499 121.223 -0.201 0.000 2.109 153 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 153 L C 2.304 178.575 176.870 -0.999 0.000 1.086 153 L CA 1.281 55.766 54.840 -0.593 0.000 0.760 153 L CB -0.513 41.250 42.059 -0.493 0.000 0.910 153 L HN 0.373 nan 8.230 nan 0.000 0.437 154 N N -0.276 118.217 118.700 -0.345 0.000 2.104 154 N HA -0.215 4.524 4.740 -0.001 0.000 0.190 154 N C 1.905 177.341 175.510 -0.122 0.000 1.024 154 N CA 1.053 54.041 53.050 -0.103 0.000 0.853 154 N CB 0.024 38.691 38.487 0.301 0.000 1.008 154 N HN 0.326 nan 8.380 nan 0.000 0.424 155 A N 1.152 123.905 122.820 -0.112 0.000 1.865 155 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 155 A C 1.994 179.489 177.584 -0.149 0.000 1.191 155 A CA 1.621 53.592 52.037 -0.111 0.000 0.623 155 A CB -0.827 18.120 19.000 -0.088 0.000 0.826 155 A HN 0.483 nan 8.150 nan 0.000 0.444 156 E N -1.130 118.945 120.200 -0.208 0.000 2.070 156 E HA -0.226 4.123 4.350 -0.001 0.000 0.197 156 E C 1.720 178.293 176.600 -0.044 0.000 1.004 156 E CA 1.690 57.994 56.400 -0.160 0.000 0.805 156 E CB -0.254 29.327 29.700 -0.198 0.000 0.744 156 E HN 0.559 nan 8.360 nan 0.000 0.451 157 F N 0.612 120.511 119.950 -0.084 0.000 2.134 157 F HA -0.119 4.407 4.527 -0.001 0.000 0.299 157 F C 2.833 178.555 175.800 -0.130 0.000 1.097 157 F CA 1.669 59.602 58.000 -0.112 0.000 1.264 157 F CB -1.305 37.606 39.000 -0.147 0.000 1.001 157 F HN 0.190 nan 8.300 nan 0.000 0.479 158 T N -3.714 110.862 114.554 0.036 0.000 3.057 158 T HA 0.368 4.717 4.350 -0.001 0.000 0.254 158 T C 1.836 176.406 174.700 -0.217 0.000 1.094 158 T CA 0.654 62.666 62.100 -0.147 0.000 1.088 158 T CB -0.125 68.573 68.868 -0.283 0.000 0.934 158 T HN 0.459 nan 8.240 nan 0.000 0.497 159 G N 1.173 109.878 108.800 -0.158 0.000 2.148 159 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.254 159 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.254 159 G C -0.046 174.720 174.900 -0.222 0.000 0.981 159 G CA 0.035 45.033 45.100 -0.169 0.000 0.670 159 G HN 0.626 nan 8.290 nan 0.000 0.528 160 Q N 0.127 119.759 119.800 -0.280 0.000 2.260 160 Q HA 0.478 4.817 4.340 -0.001 0.000 0.238 160 Q C -2.277 173.612 176.000 -0.185 0.000 0.948 160 Q CA -1.674 53.947 55.803 -0.303 0.000 0.895 160 Q CB 0.774 29.243 28.738 -0.450 0.000 1.218 160 Q HN 0.235 nan 8.270 nan 0.000 0.470 161 P HA 0.166 nan 4.420 nan 0.000 0.275 161 P C 0.609 177.848 177.300 -0.101 0.000 1.228 161 P CA -0.113 62.921 63.100 -0.109 0.000 0.786 161 P CB 0.557 32.201 31.700 -0.092 0.000 0.927 162 I N 0.739 121.259 120.570 -0.084 0.000 2.248 162 I HA -0.329 3.840 4.170 -0.001 0.000 0.248 162 I C 1.866 177.908 176.117 -0.125 0.000 1.107 162 I CA 1.737 62.984 61.300 -0.088 0.000 1.373 162 I CB -0.460 37.511 38.000 -0.048 0.000 1.055 162 I HN 0.409 nan 8.210 nan 0.000 0.418 163 E N 0.426 120.570 120.200 -0.093 0.000 2.070 163 E HA -0.222 4.127 4.350 -0.001 0.000 0.197 163 E C 2.311 178.858 176.600 -0.090 0.000 1.004 163 E CA 1.149 57.497 56.400 -0.087 0.000 0.805 163 E CB -0.190 29.475 29.700 -0.059 0.000 0.744 163 E HN 0.247 nan 8.360 nan 0.000 0.451 164 R N 0.198 120.656 120.500 -0.070 0.000 2.070 164 R HA -0.061 4.279 4.340 -0.001 0.000 0.233 164 R C 2.432 178.732 176.300 0.000 0.000 1.137 164 R CA 1.183 57.270 56.100 -0.021 0.000 0.945 164 R CB -0.635 29.649 30.300 -0.027 0.000 0.845 164 R HN 0.282 nan 8.270 nan 0.000 0.430 165 I N 1.056 121.602 120.570 -0.039 0.000 2.208 165 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 165 I C 2.253 178.195 176.117 -0.292 0.000 1.097 165 I CA 1.419 62.688 61.300 -0.052 0.000 1.363 165 I CB -0.401 37.576 38.000 -0.037 0.000 1.051 165 I HN 0.275 nan 8.210 nan 0.000 0.413 166 E N 1.119 121.036 120.200 -0.472 0.000 2.023 166 E HA -0.258 4.091 4.350 -0.001 0.000 0.196 166 E C 2.369 178.840 176.600 -0.215 0.000 1.003 166 E CA 1.591 57.663 56.400 -0.546 0.000 0.809 166 E CB -0.280 29.187 29.700 -0.389 0.000 0.755 166 E HN 0.524 nan 8.360 nan 0.000 0.449 167 A N 1.989 124.743 122.820 -0.110 0.000 1.917 167 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 167 A C 1.800 179.387 177.584 0.006 0.000 1.182 167 A CA 2.094 54.111 52.037 -0.034 0.000 0.633 167 A CB -0.492 18.500 19.000 -0.014 0.000 0.819 167 A HN 0.128 nan 8.150 nan 0.000 0.448 168 D N -0.268 120.155 120.400 0.038 0.000 2.097 168 D HA -0.060 4.579 4.640 -0.001 0.000 0.197 168 D C 2.381 178.740 176.300 0.098 0.000 0.984 168 D CA 1.535 55.590 54.000 0.091 0.000 0.826 168 D CB -0.487 40.426 40.800 0.188 0.000 0.973 168 D HN 0.390 nan 8.370 nan 0.000 0.460 169 S N 0.811 116.560 115.700 0.082 0.000 2.353 169 S HA -0.182 4.287 4.470 -0.001 0.000 0.222 169 S C 1.541 176.200 174.600 0.098 0.000 1.035 169 S CA 1.167 59.438 58.200 0.118 0.000 1.025 169 S CB -0.366 62.898 63.200 0.108 0.000 0.902 169 S HN 0.226 nan 8.310 nan 0.000 0.440 170 D N 1.341 121.772 120.400 0.053 0.000 2.157 170 D HA -0.185 4.455 4.640 -0.001 0.000 0.191 170 D C 1.944 178.287 176.300 0.071 0.000 1.004 170 D CA 1.324 55.356 54.000 0.052 0.000 0.854 170 D CB -0.203 40.613 40.800 0.026 0.000 0.936 170 D HN 0.582 nan 8.370 nan 0.000 0.446 171 R N 0.318 120.859 120.500 0.069 0.000 2.356 171 R HA 0.036 4.375 4.340 -0.001 0.000 0.234 171 R C -0.313 176.046 176.300 0.098 0.000 0.929 171 R CA 0.105 56.247 56.100 0.070 0.000 1.084 171 R CB 0.081 30.406 30.300 0.041 0.000 1.105 171 R HN -0.196 nan 8.270 nan 0.000 0.515 172 D N 1.512 121.998 120.400 0.143 0.000 2.708 172 D HA -0.204 4.436 4.640 -0.001 0.000 0.236 172 D C -0.574 175.822 176.300 0.159 0.000 1.146 172 D CA 0.973 55.086 54.000 0.188 0.000 0.662 172 D CB -0.729 40.183 40.800 0.186 0.000 1.059 172 D HN 0.507 nan 8.370 nan 0.000 0.428 173 R N 0.771 121.333 120.500 0.103 0.000 2.585 173 R HA 0.161 4.500 4.340 -0.001 0.000 0.275 173 R C 0.823 177.129 176.300 0.010 0.000 1.018 173 R CA 0.069 56.148 56.100 -0.035 0.000 1.072 173 R CB 0.444 30.672 30.300 -0.120 0.000 0.953 173 R HN 0.390 nan 8.270 nan 0.000 0.419 174 W N 4.236 125.351 121.300 -0.309 0.000 2.869 174 W HA 0.593 5.252 4.660 -0.001 0.000 0.345 174 W C -1.763 174.428 176.519 -0.546 0.000 1.191 174 W CA -1.369 55.835 57.345 -0.235 0.000 1.104 174 W CB 0.504 29.916 29.460 -0.079 0.000 1.471 174 W HN 0.388 nan 8.180 nan 0.000 0.612 175 F N 1.058 121.119 119.950 0.185 0.000 2.630 175 F HA 0.239 4.766 4.527 -0.001 0.000 0.325 175 F C 0.775 176.674 175.800 0.165 0.000 1.184 175 F CA -0.747 57.248 58.000 -0.009 0.000 1.011 175 F CB 1.572 40.613 39.000 0.069 0.000 1.268 175 F HN 0.416 nan 8.300 nan 0.000 0.480 176 T N -0.441 114.235 114.554 0.204 0.000 2.734 176 T HA 0.343 4.692 4.350 -0.001 0.000 0.314 176 T C 1.367 176.210 174.700 0.239 0.000 1.057 176 T CA 0.022 62.284 62.100 0.270 0.000 1.047 176 T CB 1.110 70.073 68.868 0.158 0.000 0.991 176 T HN 0.756 nan 8.240 nan 0.000 0.540 177 A N 1.589 124.520 122.820 0.184 0.000 1.873 177 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 177 A C 2.772 180.427 177.584 0.119 0.000 1.193 177 A CA 2.589 54.708 52.037 0.135 0.000 0.629 177 A CB -1.716 17.337 19.000 0.088 0.000 0.826 177 A HN 1.382 nan 8.150 nan 0.000 0.447 178 A N -0.449 122.430 122.820 0.099 0.000 1.883 178 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 178 A C 1.904 179.554 177.584 0.111 0.000 1.186 178 A CA 1.835 53.920 52.037 0.081 0.000 0.624 178 A CB -0.679 18.357 19.000 0.059 0.000 0.822 178 A HN 0.654 nan 8.150 nan 0.000 0.444 179 E N -0.541 119.754 120.200 0.158 0.000 2.265 179 E HA -0.062 4.288 4.350 -0.001 0.000 0.196 179 E C 2.109 178.913 176.600 0.341 0.000 0.996 179 E CA 0.739 57.296 56.400 0.261 0.000 0.832 179 E CB -0.205 29.650 29.700 0.259 0.000 0.756 179 E HN 0.658 nan 8.360 nan 0.000 0.491 180 A N 0.727 123.687 122.820 0.234 0.000 1.903 180 A HA -0.062 4.258 4.320 -0.001 0.000 0.213 180 A C 2.072 179.692 177.584 0.060 0.000 1.185 180 A CA 0.417 52.522 52.037 0.113 0.000 0.628 180 A CB -0.374 18.729 19.000 0.171 0.000 0.830 180 A HN 0.223 nan 8.150 nan 0.000 0.446 181 L N 0.344 121.598 121.223 0.052 0.000 2.012 181 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 181 L C 2.145 178.994 176.870 -0.034 0.000 1.073 181 L CA 2.337 57.170 54.840 -0.011 0.000 0.748 181 L CB -0.456 41.599 42.059 -0.007 0.000 0.891 181 L HN 0.493 nan 8.230 nan 0.000 0.431 182 E N -1.943 118.264 120.200 0.012 0.000 2.268 182 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 182 E C 1.733 178.324 176.600 -0.015 0.000 0.995 182 E CA 1.220 57.624 56.400 0.007 0.000 0.836 182 E CB -0.085 29.649 29.700 0.055 0.000 0.763 182 E HN 0.654 nan 8.360 nan 0.000 0.491 183 Y N -0.566 119.600 120.300 -0.223 0.000 2.436 183 Y HA 0.094 4.644 4.550 -0.001 0.000 0.288 183 Y C 1.565 177.162 175.900 -0.505 0.000 1.112 183 Y CA 1.245 59.108 58.100 -0.395 0.000 1.220 183 Y CB 0.995 39.052 38.460 -0.672 0.000 1.073 183 Y HN 0.060 nan 8.280 nan 0.000 0.552 184 G N -1.892 106.727 108.800 -0.301 0.000 2.318 184 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.172 184 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.172 184 G C 0.745 175.531 174.900 -0.191 0.000 1.002 184 G CA 0.083 45.017 45.100 -0.276 0.000 0.697 184 G HN 0.245 nan 8.290 nan 0.000 0.483 185 F N 1.283 121.192 119.950 -0.068 0.000 2.154 185 F HA 0.186 4.713 4.527 -0.001 0.000 0.301 185 F C 1.819 177.533 175.800 -0.143 0.000 1.087 185 F CA 1.730 59.670 58.000 -0.101 0.000 1.274 185 F CB -0.569 38.334 39.000 -0.161 0.000 1.009 185 F HN 0.492 nan 8.300 nan 0.000 0.485 186 V N -4.445 115.467 119.914 -0.003 0.000 3.160 186 V HA 0.490 4.610 4.120 -0.001 0.000 0.310 186 V C -0.008 175.927 176.094 -0.264 0.000 1.181 186 V CA -0.854 61.370 62.300 -0.127 0.000 1.047 186 V CB 2.135 33.913 31.823 -0.075 0.000 1.068 186 V HN -0.123 nan 8.190 nan 0.000 0.441 187 D N -0.903 119.221 120.400 -0.460 0.000 2.422 187 D HA 0.222 4.861 4.640 -0.001 0.000 0.218 187 D C -0.002 175.604 176.300 -1.157 0.000 1.047 187 D CA 0.898 54.411 54.000 -0.811 0.000 0.885 187 D CB 0.340 40.581 40.800 -0.930 0.000 1.035 187 D HN 0.748 nan 8.370 nan 0.000 0.502 188 H N -0.391 118.565 119.070 -0.191 0.000 2.961 188 H HA 0.415 4.970 4.556 -0.001 0.000 0.371 188 H C -0.346 175.005 175.328 0.039 0.000 1.190 188 H CA -0.583 55.436 56.048 -0.049 0.000 1.138 188 H CB 2.025 31.789 29.762 0.004 0.000 1.816 188 H HN -0.191 nan 8.280 nan 0.000 0.551 189 I N 2.968 123.647 120.570 0.181 0.000 2.312 189 I HA 0.244 4.414 4.170 -0.001 0.000 0.290 189 I C 0.240 176.470 176.117 0.188 0.000 1.008 189 I CA -0.305 61.087 61.300 0.154 0.000 1.226 189 I CB 1.066 39.119 38.000 0.088 0.000 1.371 189 I HN 0.276 nan 8.210 nan 0.000 0.468 190 I N 5.812 126.510 120.570 0.213 0.000 2.359 190 I HA 0.227 4.396 4.170 -0.001 0.000 0.294 190 I C 0.637 176.821 176.117 0.111 0.000 0.987 190 I CA 0.270 61.668 61.300 0.164 0.000 1.225 190 I CB 1.837 39.918 38.000 0.135 0.000 1.366 190 I HN 0.617 nan 8.210 nan 0.000 0.466 191 T N 5.640 120.241 114.554 0.078 0.000 3.234 191 T HA 0.166 4.515 4.350 -0.001 0.000 0.235 191 T C 0.411 175.143 174.700 0.053 0.000 0.971 191 T CA 0.122 62.258 62.100 0.060 0.000 1.292 191 T CB 0.116 69.012 68.868 0.046 0.000 0.994 191 T HN 0.475 nan 8.240 nan 0.000 0.412 192 R N 1.135 121.658 120.500 0.040 0.000 2.474 192 R HA 0.687 5.026 4.340 -0.001 0.000 0.295 192 R C -0.071 176.239 176.300 0.017 0.000 0.980 192 R CA -0.241 55.876 56.100 0.028 0.000 0.934 192 R CB 0.709 31.022 30.300 0.022 0.000 1.101 192 R HN 0.345 nan 8.270 nan 0.000 0.469 193 A N 0.000 122.824 122.820 0.007 0.000 2.254 193 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 193 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 193 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 193 A HN 0.000 nan 8.150 nan 0.000 0.486