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 3n4x_1_A DATA FIRST_RESID 17 DATA SEQUENCE SADLLVANLV NENFVLSEKL DTKATEIKQL QKQIDSLNAQ VKELKTQTSQ DATA SEQUENCE QAENSEVIKD LYEYLCNVRV HKSYEDDSGL WFDISQGTHX XXXXXXXXIM DATA SEQUENCE DYKLGFVXXX XXVTEVIYAP VLKQRSTEEL YSLQSKLPEY LFETLSFPLS DATA SEQUENCE SLNQFYNKIA KSL 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.601 174.600 0.002 0.000 1.055 17 S CA 0.000 58.201 58.200 0.002 0.000 1.107 17 S CB 0.000 63.201 63.200 0.002 0.000 0.593 18 A N 1.484 124.305 122.820 0.002 0.000 1.873 18 A HA 0.098 4.417 4.320 -0.001 0.000 0.215 18 A C 1.813 179.399 177.584 0.003 0.000 1.186 18 A CA 2.453 54.492 52.037 0.002 0.000 0.616 18 A CB -0.693 18.308 19.000 0.002 0.000 0.823 18 A HN 0.590 nan 8.150 nan 0.000 0.442 19 D N -0.188 120.213 120.400 0.002 0.000 2.103 19 D HA -0.138 4.502 4.640 -0.001 0.000 0.199 19 D C 1.904 178.205 176.300 0.002 0.000 0.978 19 D CA 1.279 55.280 54.000 0.002 0.000 0.829 19 D CB -0.463 40.337 40.800 0.000 0.000 0.981 19 D HN 0.324 nan 8.370 nan 0.000 0.464 20 L N -0.264 120.960 121.223 0.002 0.000 2.010 20 L HA -0.237 4.102 4.340 -0.001 0.000 0.219 20 L C 2.320 179.192 176.870 0.004 0.000 1.077 20 L CA 1.341 56.182 54.840 0.002 0.000 0.773 20 L CB -0.378 41.682 42.059 0.002 0.000 0.892 20 L HN 0.132 nan 8.230 nan 0.000 0.436 21 L N -0.613 120.613 121.223 0.005 0.000 2.012 21 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 21 L C 2.544 179.419 176.870 0.008 0.000 1.073 21 L CA 1.800 56.644 54.840 0.007 0.000 0.748 21 L CB -1.214 40.849 42.059 0.006 0.000 0.891 21 L HN 0.205 nan 8.230 nan 0.000 0.431 22 V N -0.386 119.532 119.914 0.007 0.000 2.358 22 V HA -0.226 3.894 4.120 -0.001 0.000 0.246 22 V C 2.756 178.855 176.094 0.009 0.000 1.047 22 V CA 1.352 63.657 62.300 0.008 0.000 1.035 22 V CB -1.437 30.389 31.823 0.006 0.000 0.658 22 V HN 0.474 nan 8.190 nan 0.000 0.452 23 A N 1.007 123.831 122.820 0.006 0.000 1.978 23 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 23 A C 2.040 179.629 177.584 0.009 0.000 1.170 23 A CA 2.112 54.151 52.037 0.005 0.000 0.636 23 A CB -0.665 18.335 19.000 0.000 0.000 0.810 23 A HN 0.639 nan 8.150 nan 0.000 0.448 24 N N 0.290 118.997 118.700 0.012 0.000 2.270 24 N HA -0.039 4.700 4.740 -0.001 0.000 0.181 24 N C 1.571 177.099 175.510 0.029 0.000 1.016 24 N CA 1.078 54.140 53.050 0.019 0.000 0.870 24 N CB -0.520 37.978 38.487 0.018 0.000 0.979 24 N HN 0.533 nan 8.380 nan 0.000 0.431 25 L N 0.411 121.649 121.223 0.024 0.000 2.129 25 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 25 L C 2.186 179.081 176.870 0.040 0.000 1.087 25 L CA 0.766 55.623 54.840 0.029 0.000 0.757 25 L CB -0.635 41.436 42.059 0.021 0.000 0.896 25 L HN -0.021 nan 8.230 nan 0.000 0.434 26 V N 0.321 120.257 119.914 0.037 0.000 2.343 26 V HA -0.296 3.824 4.120 -0.001 0.000 0.247 26 V C 2.365 178.510 176.094 0.085 0.000 1.051 26 V CA 2.115 64.444 62.300 0.048 0.000 1.036 26 V CB -0.583 31.255 31.823 0.025 0.000 0.654 26 V HN 0.505 nan 8.190 nan 0.000 0.451 27 N N 0.254 118.997 118.700 0.073 0.000 2.104 27 N HA -0.190 4.550 4.740 -0.001 0.000 0.190 27 N C 1.819 177.438 175.510 0.181 0.000 1.024 27 N CA 1.845 54.968 53.050 0.121 0.000 0.853 27 N CB -0.140 38.392 38.487 0.076 0.000 1.008 27 N HN 0.607 nan 8.380 nan 0.000 0.424 28 E N -0.560 119.703 120.200 0.105 0.000 2.106 28 E HA -0.066 4.284 4.350 -0.001 0.000 0.192 28 E C 1.392 178.032 176.600 0.066 0.000 0.984 28 E CA 0.607 57.052 56.400 0.075 0.000 0.806 28 E CB -0.064 29.661 29.700 0.043 0.000 0.750 28 E HN 0.367 nan 8.360 nan 0.000 0.458 29 N N 0.514 119.262 118.700 0.080 0.000 2.244 29 N HA -0.139 4.600 4.740 -0.001 0.000 0.183 29 N C 1.527 177.093 175.510 0.092 0.000 1.016 29 N CA 0.735 53.825 53.050 0.067 0.000 0.866 29 N CB -0.243 38.284 38.487 0.065 0.000 0.980 29 N HN 0.166 nan 8.380 nan 0.000 0.430 30 F N 1.604 121.554 119.950 -0.000 0.000 2.060 30 F HA -0.117 4.409 4.527 -0.001 0.000 0.295 30 F C 2.128 177.928 175.800 0.000 0.000 1.120 30 F CA 1.022 59.022 58.000 0.000 0.000 1.205 30 F CB -0.721 38.279 39.000 0.000 0.000 0.986 30 F HN -0.225 nan 8.300 nan 0.000 0.470 31 V N 1.613 121.337 119.914 -0.317 0.000 2.317 31 V HA -0.353 3.766 4.120 -0.001 0.000 0.251 31 V C 2.619 178.539 176.094 -0.291 0.000 1.065 31 V CA 2.130 64.180 62.300 -0.417 0.000 1.049 31 V CB -0.832 30.932 31.823 -0.098 0.000 0.651 31 V HN 0.478 nan 8.190 nan 0.000 0.450 32 L N 0.477 121.606 121.223 -0.157 0.000 2.017 32 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 32 L C 2.762 179.555 176.870 -0.129 0.000 1.073 32 L CA 2.149 56.925 54.840 -0.107 0.000 0.745 32 L CB -0.968 41.060 42.059 -0.052 0.000 0.894 32 L HN 0.618 nan 8.230 nan 0.000 0.432 33 S N -0.765 114.850 115.700 -0.142 0.000 2.399 33 S HA -0.205 4.264 4.470 -0.001 0.000 0.231 33 S C 1.699 176.206 174.600 -0.155 0.000 1.022 33 S CA 1.175 59.307 58.200 -0.113 0.000 0.983 33 S CB -0.266 62.898 63.200 -0.061 0.000 0.803 33 S HN 0.455 nan 8.310 nan 0.000 0.480 34 E N 1.151 121.180 120.200 -0.285 0.000 2.046 34 E HA -0.025 4.325 4.350 -0.001 0.000 0.190 34 E C 2.190 178.692 176.600 -0.163 0.000 0.982 34 E CA 0.786 57.035 56.400 -0.251 0.000 0.800 34 E CB -0.127 29.328 29.700 -0.408 0.000 0.756 34 E HN 0.525 nan 8.360 nan 0.000 0.449 35 K N 0.798 121.097 120.400 -0.168 0.000 2.147 35 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 35 K C 2.183 178.738 176.600 -0.076 0.000 1.049 35 K CA 0.642 56.865 56.287 -0.106 0.000 0.936 35 K CB -0.033 32.409 32.500 -0.095 0.000 0.722 35 K HN 0.102 nan 8.250 nan 0.000 0.446 36 L N 0.559 121.735 121.223 -0.079 0.000 2.109 36 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 36 L C 1.517 178.360 176.870 -0.045 0.000 1.086 36 L CA 1.445 56.252 54.840 -0.054 0.000 0.760 36 L CB -0.081 41.949 42.059 -0.049 0.000 0.910 36 L HN 0.116 nan 8.230 nan 0.000 0.437 37 D N -0.701 119.668 120.400 -0.052 0.000 2.149 37 D HA -0.150 4.490 4.640 -0.001 0.000 0.201 37 D C 2.194 178.475 176.300 -0.032 0.000 0.972 37 D CA 1.796 55.774 54.000 -0.037 0.000 0.835 37 D CB -0.098 40.681 40.800 -0.036 0.000 0.966 37 D HN 0.479 nan 8.370 nan 0.000 0.476 38 T N -1.449 113.081 114.554 -0.040 0.000 2.929 38 T HA -0.073 4.277 4.350 -0.001 0.000 0.271 38 T C 1.811 176.495 174.700 -0.026 0.000 1.085 38 T CA 0.855 62.936 62.100 -0.032 0.000 1.125 38 T CB 0.009 68.854 68.868 -0.038 0.000 0.874 38 T HN 0.059 nan 8.240 nan 0.000 0.494 39 K N 1.062 121.445 120.400 -0.028 0.000 2.098 39 K HA 0.343 4.663 4.320 -0.001 0.000 0.203 39 K C 2.760 179.350 176.600 -0.017 0.000 1.051 39 K CA 0.793 57.067 56.287 -0.022 0.000 0.957 39 K CB -0.358 32.128 32.500 -0.023 0.000 0.738 39 K HN 0.385 nan 8.250 nan 0.000 0.447 40 A N 0.739 123.548 122.820 -0.018 0.000 2.084 40 A HA -0.198 4.122 4.320 -0.001 0.000 0.221 40 A C 2.124 179.701 177.584 -0.011 0.000 1.161 40 A CA 2.195 54.224 52.037 -0.014 0.000 0.653 40 A CB -0.748 18.244 19.000 -0.014 0.000 0.802 40 A HN 0.333 nan 8.150 nan 0.000 0.457 41 T N -1.243 113.304 114.554 -0.012 0.000 2.976 41 T HA -0.027 4.323 4.350 -0.001 0.000 0.257 41 T C 1.687 176.382 174.700 -0.009 0.000 1.051 41 T CA 1.273 63.367 62.100 -0.009 0.000 1.141 41 T CB -0.211 68.651 68.868 -0.009 0.000 0.881 41 T HN 0.630 nan 8.240 nan 0.000 0.461 42 E N 0.398 120.592 120.200 -0.010 0.000 2.204 42 E HA -0.011 4.339 4.350 -0.001 0.000 0.195 42 E C 2.052 178.647 176.600 -0.008 0.000 0.990 42 E CA 0.813 57.207 56.400 -0.009 0.000 0.821 42 E CB -0.054 29.640 29.700 -0.010 0.000 0.750 42 E HN 0.519 nan 8.360 nan 0.000 0.477 43 I N 0.974 121.539 120.570 -0.009 0.000 2.233 43 I HA -0.250 3.920 4.170 -0.001 0.000 0.243 43 I C 2.050 178.164 176.117 -0.006 0.000 1.093 43 I CA 1.102 62.398 61.300 -0.007 0.000 1.380 43 I CB -0.071 37.924 38.000 -0.008 0.000 1.067 43 I HN 0.031 nan 8.210 nan 0.000 0.413 44 K N 0.412 120.808 120.400 -0.006 0.000 2.103 44 K HA -0.233 4.087 4.320 -0.001 0.000 0.207 44 K C 2.084 178.681 176.600 -0.004 0.000 1.048 44 K CA 1.348 57.632 56.287 -0.005 0.000 0.930 44 K CB -0.194 32.303 32.500 -0.004 0.000 0.716 44 K HN 0.378 nan 8.250 nan 0.000 0.444 45 Q N 0.630 120.428 119.800 -0.004 0.000 2.124 45 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 45 Q C 2.153 178.151 176.000 -0.004 0.000 0.977 45 Q CA 1.141 56.942 55.803 -0.004 0.000 0.850 45 Q CB -0.070 28.666 28.738 -0.004 0.000 0.901 45 Q HN 0.324 nan 8.270 nan 0.000 0.429 46 L N -0.028 121.193 121.223 -0.004 0.000 2.093 46 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 46 L C 2.476 179.345 176.870 -0.003 0.000 1.085 46 L CA 1.097 55.934 54.840 -0.004 0.000 0.755 46 L CB -0.418 41.639 42.059 -0.004 0.000 0.904 46 L HN 0.293 nan 8.230 nan 0.000 0.435 47 Q N 0.333 120.131 119.800 -0.003 0.000 2.124 47 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 47 Q C 2.246 178.244 176.000 -0.002 0.000 0.977 47 Q CA 1.542 57.343 55.803 -0.003 0.000 0.850 47 Q CB 0.170 28.907 28.738 -0.003 0.000 0.901 47 Q HN 0.344 nan 8.270 nan 0.000 0.429 48 K N -0.179 120.220 120.400 -0.002 0.000 2.025 48 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 48 K C 2.160 178.759 176.600 -0.002 0.000 1.049 48 K CA 1.336 57.621 56.287 -0.002 0.000 0.933 48 K CB -0.090 32.409 32.500 -0.002 0.000 0.714 48 K HN 0.275 nan 8.250 nan 0.000 0.438 49 Q N 0.875 120.674 119.800 -0.002 0.000 2.061 49 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 49 Q C 2.142 178.141 176.000 -0.002 0.000 0.984 49 Q CA 1.394 57.196 55.803 -0.002 0.000 0.846 49 Q CB -0.073 28.664 28.738 -0.002 0.000 0.902 49 Q HN 0.302 nan 8.270 nan 0.000 0.421 50 I N 1.069 121.638 120.570 -0.002 0.000 2.118 50 I HA -0.357 3.812 4.170 -0.001 0.000 0.241 50 I C 1.714 177.830 176.117 -0.001 0.000 1.070 50 I CA 1.520 62.819 61.300 -0.002 0.000 1.327 50 I CB -0.425 37.574 38.000 -0.002 0.000 1.034 50 I HN 0.293 nan 8.210 nan 0.000 0.405 51 D N 0.154 120.553 120.400 -0.001 0.000 2.123 51 D HA -0.191 4.448 4.640 -0.001 0.000 0.196 51 D C 2.259 178.559 176.300 -0.001 0.000 0.992 51 D CA 1.762 55.761 54.000 -0.001 0.000 0.833 51 D CB -0.382 40.418 40.800 -0.001 0.000 0.954 51 D HN 0.301 nan 8.370 nan 0.000 0.455 52 S N 0.261 115.961 115.700 -0.001 0.000 2.359 52 S HA -0.133 4.337 4.470 -0.001 0.000 0.224 52 S C 2.192 176.792 174.600 -0.001 0.000 1.035 52 S CA 0.751 58.951 58.200 -0.001 0.000 1.018 52 S CB -0.430 62.769 63.200 -0.001 0.000 0.876 52 S HN 0.228 nan 8.310 nan 0.000 0.448 53 L N 1.269 122.491 121.223 -0.001 0.000 2.042 53 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 53 L C 2.571 179.441 176.870 -0.001 0.000 1.076 53 L CA 1.519 56.358 54.840 -0.001 0.000 0.749 53 L CB -0.988 41.070 42.059 -0.001 0.000 0.893 53 L HN 0.359 nan 8.230 nan 0.000 0.432 54 N N 0.365 119.064 118.700 -0.001 0.000 2.104 54 N HA -0.170 4.570 4.740 -0.001 0.000 0.190 54 N C 1.849 177.358 175.510 -0.000 0.000 1.024 54 N CA 1.613 54.663 53.050 -0.001 0.000 0.853 54 N CB -0.396 38.091 38.487 -0.001 0.000 1.008 54 N HN 0.325 nan 8.380 nan 0.000 0.424 55 A N 0.983 123.803 122.820 -0.000 0.000 1.841 55 A HA -0.253 4.067 4.320 -0.001 0.000 0.216 55 A C 2.170 179.754 177.584 -0.000 0.000 1.199 55 A CA 1.946 53.983 52.037 -0.000 0.000 0.621 55 A CB -1.064 17.936 19.000 -0.000 0.000 0.835 55 A HN 0.431 nan 8.150 nan 0.000 0.445 56 Q N -0.449 119.350 119.800 -0.000 0.000 2.096 56 Q HA -0.199 4.140 4.340 -0.001 0.000 0.208 56 Q C 1.996 177.996 176.000 0.000 0.000 0.993 56 Q CA 2.540 58.343 55.803 0.000 0.000 0.862 56 Q CB -0.389 28.349 28.738 -0.000 0.000 0.915 56 Q HN 0.356 nan 8.270 nan 0.000 0.416 57 V N 0.947 120.861 119.914 -0.000 0.000 2.252 57 V HA -0.322 3.797 4.120 -0.001 0.000 0.249 57 V C 2.318 178.412 176.094 0.000 0.000 1.056 57 V CA 2.371 64.671 62.300 -0.000 0.000 1.022 57 V CB -0.457 31.366 31.823 -0.000 0.000 0.641 57 V HN 0.404 nan 8.190 nan 0.000 0.445 58 K N -0.565 119.835 120.400 0.000 0.000 2.032 58 K HA -0.232 4.088 4.320 -0.001 0.000 0.209 58 K C 2.108 178.708 176.600 0.001 0.000 1.048 58 K CA 1.957 58.244 56.287 0.000 0.000 0.927 58 K CB -0.227 32.273 32.500 0.000 0.000 0.712 58 K HN 0.559 nan 8.250 nan 0.000 0.441 59 E N 0.483 120.683 120.200 0.001 0.000 2.150 59 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 59 E C 1.833 178.434 176.600 0.001 0.000 0.985 59 E CA 0.567 56.967 56.400 0.001 0.000 0.814 59 E CB 0.037 29.738 29.700 0.001 0.000 0.752 59 E HN 0.067 nan 8.360 nan 0.000 0.466 60 L N 1.186 122.409 121.223 0.001 0.000 2.201 60 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 60 L C 1.768 178.639 176.870 0.001 0.000 1.105 60 L CA 1.665 56.506 54.840 0.001 0.000 0.775 60 L CB -0.033 42.026 42.059 0.001 0.000 0.913 60 L HN -0.089 nan 8.230 nan 0.000 0.440 61 K N -1.849 118.552 120.400 0.001 0.000 2.167 61 K HA -0.033 4.287 4.320 -0.001 0.000 0.203 61 K C 1.821 178.422 176.600 0.002 0.000 1.052 61 K CA 1.442 57.730 56.287 0.002 0.000 0.956 61 K CB 0.003 32.503 32.500 0.001 0.000 0.735 61 K HN 0.306 nan 8.250 nan 0.000 0.451 62 T N 1.239 115.794 114.554 0.002 0.000 2.770 62 T HA -0.115 4.234 4.350 -0.001 0.000 0.263 62 T C 1.770 176.472 174.700 0.003 0.000 1.039 62 T CA 1.011 63.112 62.100 0.003 0.000 1.142 62 T CB -0.106 68.763 68.868 0.002 0.000 0.868 62 T HN 0.234 nan 8.240 nan 0.000 0.435 63 Q N 0.814 120.615 119.800 0.003 0.000 2.096 63 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 63 Q C 2.783 178.785 176.000 0.004 0.000 0.982 63 Q CA 1.865 57.670 55.803 0.003 0.000 0.850 63 Q CB -0.481 28.259 28.738 0.003 0.000 0.901 63 Q HN 0.715 nan 8.270 nan 0.000 0.422 64 T N -1.753 112.803 114.554 0.004 0.000 2.904 64 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 64 T C 2.087 176.791 174.700 0.005 0.000 1.059 64 T CA 1.300 63.402 62.100 0.004 0.000 1.137 64 T CB -0.263 68.607 68.868 0.003 0.000 0.879 64 T HN 0.321 nan 8.240 nan 0.000 0.467 65 S N 1.701 117.404 115.700 0.005 0.000 2.336 65 S HA -0.127 4.342 4.470 -0.001 0.000 0.216 65 S C 2.295 176.900 174.600 0.007 0.000 1.032 65 S CA 1.039 59.242 58.200 0.006 0.000 0.973 65 S CB -0.897 62.306 63.200 0.005 0.000 0.888 65 S HN 0.457 nan 8.310 nan 0.000 0.455 66 Q N 1.573 121.377 119.800 0.006 0.000 2.197 66 Q HA -0.227 4.113 4.340 -0.001 0.000 0.211 66 Q C 2.225 178.230 176.000 0.008 0.000 0.993 66 Q CA 2.315 58.122 55.803 0.006 0.000 0.883 66 Q CB -0.844 27.896 28.738 0.005 0.000 0.916 66 Q HN 0.808 nan 8.270 nan 0.000 0.418 67 Q N -1.161 118.643 119.800 0.008 0.000 2.119 67 Q HA -0.145 4.195 4.340 -0.001 0.000 0.201 67 Q C 1.872 177.880 176.000 0.013 0.000 0.972 67 Q CA 1.361 57.170 55.803 0.009 0.000 0.847 67 Q CB -0.267 28.476 28.738 0.009 0.000 0.903 67 Q HN 0.543 nan 8.270 nan 0.000 0.433 68 A N 1.264 124.092 122.820 0.013 0.000 1.908 68 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 68 A C 1.901 179.496 177.584 0.019 0.000 1.181 68 A CA 1.815 53.862 52.037 0.016 0.000 0.627 68 A CB -0.782 18.227 19.000 0.014 0.000 0.818 68 A HN 0.639 nan 8.150 nan 0.000 0.445 69 E N -0.018 120.191 120.200 0.016 0.000 2.058 69 E HA -0.273 4.077 4.350 -0.001 0.000 0.194 69 E C 1.740 178.351 176.600 0.018 0.000 0.997 69 E CA 1.540 57.950 56.400 0.017 0.000 0.801 69 E CB -0.207 29.500 29.700 0.013 0.000 0.746 69 E HN 0.610 nan 8.360 nan 0.000 0.450 70 N N 0.513 119.222 118.700 0.014 0.000 2.025 70 N HA -0.142 4.598 4.740 -0.001 0.000 0.194 70 N C 2.035 177.556 175.510 0.019 0.000 1.044 70 N CA 1.690 54.748 53.050 0.012 0.000 0.851 70 N CB -0.756 37.737 38.487 0.009 0.000 1.036 70 N HN 0.073 nan 8.380 nan 0.000 0.422 71 S N 1.259 116.975 115.700 0.025 0.000 2.374 71 S HA -0.152 4.318 4.470 -0.001 0.000 0.227 71 S C 1.817 176.446 174.600 0.047 0.000 1.037 71 S CA 1.165 59.388 58.200 0.038 0.000 1.024 71 S CB -0.298 62.925 63.200 0.037 0.000 0.861 71 S HN 0.440 nan 8.310 nan 0.000 0.456 72 E N 0.536 120.761 120.200 0.042 0.000 2.051 72 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 72 E C 2.158 178.793 176.600 0.058 0.000 0.991 72 E CA 1.330 57.761 56.400 0.051 0.000 0.799 72 E CB -0.297 29.429 29.700 0.044 0.000 0.748 72 E HN 0.289 nan 8.360 nan 0.000 0.449 73 V N 1.480 121.420 119.914 0.044 0.000 2.255 73 V HA -0.291 3.828 4.120 -0.001 0.000 0.247 73 V C 2.282 178.395 176.094 0.032 0.000 1.051 73 V CA 1.732 64.057 62.300 0.041 0.000 1.018 73 V CB -0.509 31.323 31.823 0.015 0.000 0.641 73 V HN 0.275 nan 8.190 nan 0.000 0.445 74 I N 0.194 120.766 120.570 0.003 0.000 2.163 74 I HA -0.318 3.851 4.170 -0.001 0.000 0.243 74 I C 2.669 178.804 176.117 0.029 0.000 1.085 74 I CA 2.242 63.512 61.300 -0.050 0.000 1.347 74 I CB -0.556 37.425 38.000 -0.032 0.000 1.044 74 I HN 0.363 nan 8.210 nan 0.000 0.408 75 K N 0.990 121.458 120.400 0.114 0.000 2.074 75 K HA -0.274 4.045 4.320 -0.001 0.000 0.209 75 K C 1.609 178.288 176.600 0.131 0.000 1.048 75 K CA 2.273 58.658 56.287 0.163 0.000 0.926 75 K CB -0.228 32.336 32.500 0.108 0.000 0.713 75 K HN 0.243 nan 8.250 nan 0.000 0.444 76 D N 0.966 121.432 120.400 0.109 0.000 2.144 76 D HA -0.146 4.494 4.640 -0.001 0.000 0.199 76 D C 1.940 178.394 176.300 0.258 0.000 0.984 76 D CA 0.813 54.901 54.000 0.147 0.000 0.834 76 D CB -0.164 40.770 40.800 0.224 0.000 0.955 76 D HN 0.223 nan 8.370 nan 0.000 0.465 77 L N -0.042 121.282 121.223 0.169 0.000 1.976 77 L HA -0.212 4.128 4.340 -0.001 0.000 0.209 77 L C 2.122 179.071 176.870 0.132 0.000 1.071 77 L CA 1.645 56.559 54.840 0.124 0.000 0.746 77 L CB -0.913 41.084 42.059 -0.104 0.000 0.890 77 L HN -0.041 nan 8.230 nan 0.000 0.432 78 Y N 0.730 121.077 120.300 0.079 0.000 2.151 78 Y HA -0.293 4.257 4.550 -0.001 0.000 0.284 78 Y C 2.796 178.710 175.900 0.024 0.000 1.166 78 Y CA 1.921 60.047 58.100 0.043 0.000 1.163 78 Y CB -0.801 37.670 38.460 0.018 0.000 0.974 78 Y HN 0.477 nan 8.280 nan 0.000 0.511 79 E N -0.659 119.620 120.200 0.131 0.000 2.118 79 E HA -0.260 4.090 4.350 -0.001 0.000 0.195 79 E C 1.609 178.156 176.600 -0.089 0.000 0.992 79 E CA 1.637 58.009 56.400 -0.047 0.000 0.804 79 E CB -0.393 29.185 29.700 -0.203 0.000 0.741 79 E HN 0.582 nan 8.360 nan 0.000 0.458 80 Y N -0.307 120.038 120.300 0.075 0.000 2.457 80 Y HA -0.031 4.519 4.550 -0.001 0.000 0.292 80 Y C 2.017 177.954 175.900 0.061 0.000 1.125 80 Y CA 0.766 58.899 58.100 0.054 0.000 1.254 80 Y CB 0.088 38.567 38.460 0.032 0.000 1.012 80 Y HN 0.160 nan 8.280 nan 0.000 0.555 81 L N -2.312 119.038 121.223 0.212 0.000 2.470 81 L HA 0.164 4.504 4.340 -0.001 0.000 0.219 81 L C 1.108 178.080 176.870 0.170 0.000 1.071 81 L CA 1.249 56.191 54.840 0.170 0.000 0.850 81 L CB 0.110 42.258 42.059 0.148 0.000 1.040 81 L HN 0.074 nan 8.230 nan 0.000 0.475 82 C N 0.252 119.662 119.300 0.184 0.000 3.336 82 C HA 0.346 4.805 4.460 -0.001 0.000 0.291 82 C C 1.129 176.230 174.990 0.184 0.000 1.363 82 C CA -0.282 58.857 59.018 0.202 0.000 1.737 82 C CB -1.742 26.099 27.740 0.168 0.000 2.274 82 C HN 0.674 nan 8.230 nan 0.000 0.663 83 N N 0.481 119.250 118.700 0.115 0.000 2.686 83 N HA -0.196 4.544 4.740 -0.001 0.000 0.249 83 N C -0.458 175.091 175.510 0.065 0.000 1.082 83 N CA 0.675 53.764 53.050 0.064 0.000 0.725 83 N CB -0.422 38.096 38.487 0.053 0.000 1.009 83 N HN 0.484 nan 8.380 nan 0.000 0.545 84 V N -0.105 119.851 119.914 0.071 0.000 2.686 84 V HA 0.549 4.669 4.120 -0.001 0.000 0.306 84 V C -0.827 175.251 176.094 -0.028 0.000 1.065 84 V CA -0.757 61.566 62.300 0.038 0.000 0.894 84 V CB 1.926 33.816 31.823 0.112 0.000 1.004 84 V HN 0.084 nan 8.190 nan 0.000 0.424 85 R N 4.136 124.576 120.500 -0.100 0.000 2.599 85 R HA 0.659 4.998 4.340 -0.001 0.000 0.295 85 R C -1.482 174.679 176.300 -0.232 0.000 0.963 85 R CA -0.686 55.332 56.100 -0.137 0.000 0.883 85 R CB 2.388 32.605 30.300 -0.139 0.000 1.171 85 R HN 0.607 nan 8.270 nan 0.000 0.450 86 V N 5.615 125.451 119.914 -0.129 0.000 2.353 86 V HA 0.066 4.186 4.120 -0.001 0.000 0.264 86 V C 1.017 177.092 176.094 -0.031 0.000 1.049 86 V CA -0.211 62.045 62.300 -0.073 0.000 0.896 86 V CB 0.754 32.602 31.823 0.041 0.000 1.025 86 V HN 0.774 nan 8.190 nan 0.000 0.475 87 H N 3.973 123.070 119.070 0.045 0.000 2.256 87 H HA 0.034 4.590 4.556 -0.001 0.000 0.299 87 H C 0.764 176.107 175.328 0.026 0.000 1.071 87 H CA 1.264 57.333 56.048 0.035 0.000 1.280 87 H CB 0.318 30.104 29.762 0.041 0.000 1.370 87 H HN 0.553 nan 8.280 nan 0.000 0.490 88 K N -0.397 120.112 120.400 0.181 0.000 2.175 88 K HA 0.511 4.831 4.320 -0.001 0.000 0.257 88 K C -0.811 175.747 176.600 -0.069 0.000 1.026 88 K CA -0.794 55.537 56.287 0.074 0.000 0.866 88 K CB 2.268 34.840 32.500 0.120 0.000 1.474 88 K HN 0.178 nan 8.250 nan 0.000 0.442 89 S N -0.215 115.435 115.700 -0.084 0.000 2.562 89 S HA 0.509 4.978 4.470 -0.001 0.000 0.274 89 S C -1.331 173.282 174.600 0.021 0.000 1.160 89 S CA -1.028 56.983 58.200 -0.314 0.000 0.933 89 S CB 0.080 62.833 63.200 -0.745 0.000 1.100 89 S HN 0.623 nan 8.310 nan 0.000 0.468 90 Y N 0.087 120.360 120.300 -0.045 0.000 2.598 90 Y HA 0.834 5.384 4.550 -0.001 0.000 0.340 90 Y C -0.182 175.789 175.900 0.117 0.000 1.038 90 Y CA -1.138 56.979 58.100 0.028 0.000 1.100 90 Y CB 1.344 39.824 38.460 0.034 0.000 1.281 90 Y HN 0.823 nan 8.280 nan 0.000 0.488 91 E N 0.844 121.171 120.200 0.212 0.000 2.580 91 E HA 0.210 4.560 4.350 -0.001 0.000 0.248 91 E C -1.700 175.013 176.600 0.188 0.000 1.018 91 E CA -0.773 55.731 56.400 0.174 0.000 0.775 91 E CB 0.505 30.259 29.700 0.091 0.000 1.378 91 E HN 0.588 nan 8.360 nan 0.000 0.401 92 D N 5.282 125.830 120.400 0.247 0.000 2.470 92 D HA 0.060 4.699 4.640 -0.001 0.000 0.226 92 D C 0.099 176.488 176.300 0.149 0.000 1.196 92 D CA 0.206 54.311 54.000 0.175 0.000 0.979 92 D CB 0.499 41.386 40.800 0.144 0.000 1.059 92 D HN 0.502 nan 8.370 nan 0.000 0.515 93 D N 0.182 120.646 120.400 0.107 0.000 4.450 93 D HA -0.258 4.381 4.640 -0.001 0.000 0.209 93 D C 0.512 176.874 176.300 0.104 0.000 0.603 93 D CA 1.460 55.512 54.000 0.087 0.000 1.127 93 D CB -1.100 39.744 40.800 0.073 0.000 0.621 93 D HN 0.429 nan 8.370 nan 0.000 0.431 94 S N 1.406 117.177 115.700 0.118 0.000 2.400 94 S HA 0.479 4.949 4.470 -0.001 0.000 0.295 94 S C 0.246 174.959 174.600 0.188 0.000 1.113 94 S CA 0.809 59.081 58.200 0.120 0.000 1.064 94 S CB 0.261 63.519 63.200 0.096 0.000 0.990 94 S HN 1.198 nan 8.310 nan 0.000 0.502 95 G N 3.637 112.527 108.800 0.149 0.000 2.911 95 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.686 95 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.686 95 G C -1.248 173.762 174.900 0.183 0.000 1.136 95 G CA -0.653 44.521 45.100 0.122 0.000 0.764 95 G HN 0.968 nan 8.290 nan 0.000 0.626 96 L N 0.189 121.436 121.223 0.039 0.000 2.344 96 L HA 0.920 5.259 4.340 -0.001 0.000 0.272 96 L C -0.178 176.689 176.870 -0.006 0.000 1.035 96 L CA -0.912 53.987 54.840 0.098 0.000 0.807 96 L CB 1.451 43.561 42.059 0.086 0.000 1.237 96 L HN 0.600 nan 8.230 nan 0.000 0.442 97 W N 1.234 122.439 121.300 -0.158 0.000 2.936 97 W HA 0.687 5.347 4.660 -0.000 0.000 0.338 97 W C -1.171 175.427 176.519 0.131 0.000 1.121 97 W CA -0.363 56.905 57.345 -0.129 0.000 1.209 97 W CB 1.360 30.300 29.460 -0.867 0.000 1.420 97 W HN 0.107 nan 8.180 nan 0.000 0.516 98 F N 2.011 122.009 119.950 0.080 0.000 2.557 98 F HA 0.266 4.792 4.527 -0.001 0.000 0.316 98 F C 0.366 176.283 175.800 0.195 0.000 1.141 98 F CA -1.359 56.707 58.000 0.109 0.000 0.922 98 F CB 1.524 40.546 39.000 0.036 0.000 1.194 98 F HN 0.080 nan 8.300 nan 0.000 0.443 99 D N 3.728 124.363 120.400 0.390 0.000 2.357 99 D HA 0.423 5.063 4.640 -0.001 0.000 0.242 99 D C -0.214 176.139 176.300 0.089 0.000 1.153 99 D CA 0.459 54.636 54.000 0.296 0.000 0.918 99 D CB 1.714 42.741 40.800 0.378 0.000 1.181 99 D HN 0.196 nan 8.370 nan 0.000 0.435 100 I N 0.166 120.654 120.570 -0.137 0.000 2.752 100 I HA 0.127 4.296 4.170 -0.001 0.000 0.295 100 I C -0.623 175.229 176.117 -0.443 0.000 1.219 100 I CA -0.539 60.514 61.300 -0.412 0.000 1.030 100 I CB 1.918 39.499 38.000 -0.699 0.000 1.259 100 I HN 0.080 nan 8.210 nan 0.000 0.423 101 S N 4.539 120.004 115.700 -0.392 0.000 2.707 101 S HA 0.460 4.930 4.470 -0.001 0.000 0.312 101 S C -0.548 173.980 174.600 -0.120 0.000 1.116 101 S CA -0.504 57.579 58.200 -0.196 0.000 1.078 101 S CB 1.830 64.968 63.200 -0.105 0.000 0.997 101 S HN 0.642 nan 8.310 nan 0.000 0.477 102 Q N 2.164 121.942 119.800 -0.035 0.000 2.351 102 Q HA 0.790 5.130 4.340 -0.001 0.000 0.273 102 Q C -0.089 175.934 176.000 0.040 0.000 1.077 102 Q CA -0.369 55.459 55.803 0.042 0.000 0.843 102 Q CB 1.718 30.545 28.738 0.149 0.000 1.367 102 Q HN 0.899 nan 8.270 nan 0.000 0.449 103 G N 0.502 109.317 108.800 0.024 0.000 2.354 103 G HA2 0.040 4.000 3.960 -0.001 0.000 0.582 103 G HA3 0.040 4.000 3.960 -0.001 0.000 0.582 103 G C -0.895 174.008 174.900 0.005 0.000 1.316 103 G CA -0.399 44.705 45.100 0.006 0.000 0.995 103 G HN 0.866 nan 8.290 nan 0.000 0.573 104 T N -2.899 111.656 114.554 0.002 0.000 2.929 104 T HA 0.816 5.166 4.350 -0.001 0.000 0.284 104 T C 0.912 175.617 174.700 0.010 0.000 1.014 104 T CA 1.122 63.226 62.100 0.007 0.000 1.051 104 T CB 0.740 69.611 68.868 0.006 0.000 1.028 104 T HN 2.302 nan 8.240 nan 0.000 0.485 116 M N 6.210 125.854 119.600 0.074 0.000 2.125 116 M HA 0.496 4.975 4.480 -0.001 0.000 0.321 116 M C -1.575 174.833 176.300 0.180 0.000 0.983 116 M CA -0.040 55.333 55.300 0.121 0.000 0.934 116 M CB 0.925 33.588 32.600 0.105 0.000 1.542 116 M HN 0.262 nan 8.290 nan 0.000 0.424 117 D N 5.398 125.893 120.400 0.160 0.000 2.256 117 D HA 0.459 5.098 4.640 -0.001 0.000 0.250 117 D C -1.040 175.419 176.300 0.265 0.000 1.093 117 D CA 0.548 54.623 54.000 0.125 0.000 0.882 117 D CB 0.595 41.474 40.800 0.132 0.000 1.185 117 D HN 0.624 nan 8.370 nan 0.000 0.437 118 Y N -1.609 118.803 120.300 0.186 0.000 2.853 118 Y HA 0.597 5.147 4.550 -0.001 0.000 0.326 118 Y C -1.008 175.032 175.900 0.234 0.000 1.384 118 Y CA -1.268 56.949 58.100 0.195 0.000 1.077 118 Y CB 1.297 39.936 38.460 0.299 0.000 1.395 118 Y HN -0.015 nan 8.280 nan 0.000 0.451 119 K N 1.103 121.841 120.400 0.565 0.000 2.385 119 K HA 0.740 5.060 4.320 -0.001 0.000 0.248 119 K C -1.777 175.140 176.600 0.529 0.000 0.955 119 K CA -0.880 55.707 56.287 0.501 0.000 0.816 119 K CB 2.826 35.630 32.500 0.507 0.000 1.250 119 K HN 0.635 nan 8.250 nan 0.000 0.434 120 L N 0.944 122.420 121.223 0.423 0.000 2.385 120 L HA 0.567 4.907 4.340 -0.001 0.000 0.273 120 L C 0.030 176.862 176.870 -0.063 0.000 0.990 120 L CA -0.958 53.980 54.840 0.163 0.000 0.821 120 L CB 2.145 44.328 42.059 0.206 0.000 1.279 120 L HN 0.744 nan 8.230 nan 0.000 0.412 121 G N 1.868 110.281 108.800 -0.644 0.000 2.416 121 G HA2 0.743 4.703 3.960 -0.001 0.000 0.329 121 G HA3 0.743 4.703 3.960 -0.001 0.000 0.329 121 G C -1.353 173.126 174.900 -0.701 0.000 1.173 121 G CA -0.336 44.045 45.100 -1.198 0.000 0.929 121 G HN 0.373 nan 8.290 nan 0.000 0.475 122 F N 1.713 121.242 119.950 -0.702 0.000 2.499 122 F HA 0.527 5.053 4.527 -0.001 0.000 0.333 122 F C 0.162 175.784 175.800 -0.298 0.000 1.138 122 F CA -0.971 56.775 58.000 -0.423 0.000 0.945 122 F CB 2.409 41.215 39.000 -0.323 0.000 1.181 122 F HN 0.219 nan 8.300 nan 0.000 0.435 130 T N -0.560 113.970 114.554 -0.040 0.000 2.853 130 T HA 0.884 5.233 4.350 -0.001 0.000 0.311 130 T C -1.516 173.124 174.700 -0.099 0.000 1.307 130 T CA -0.496 61.572 62.100 -0.054 0.000 1.019 130 T CB 2.836 71.684 68.868 -0.033 0.000 1.264 130 T HN 1.248 nan 8.240 nan 0.000 0.497 131 E N 1.080 121.185 120.200 -0.158 0.000 2.401 131 E HA 0.558 4.908 4.350 -0.001 0.000 0.280 131 E C -1.976 174.364 176.600 -0.434 0.000 1.039 131 E CA -0.731 55.518 56.400 -0.252 0.000 0.814 131 E CB 2.388 31.965 29.700 -0.205 0.000 1.275 131 E HN 0.646 nan 8.360 nan 0.000 0.448 132 V N 2.630 122.163 119.914 -0.634 0.000 2.960 132 V HA 0.631 4.751 4.120 -0.001 0.000 0.315 132 V C -0.120 175.386 176.094 -0.979 0.000 1.087 132 V CA -0.786 60.931 62.300 -0.971 0.000 0.982 132 V CB 1.901 33.030 31.823 -1.157 0.000 1.039 132 V HN 0.623 nan 8.190 nan 0.000 0.437 133 I N 2.196 122.237 120.570 -0.882 0.000 2.512 133 I HA 0.374 4.543 4.170 -0.001 0.000 0.287 133 I C -1.220 174.667 176.117 -0.384 0.000 1.069 133 I CA -0.516 60.429 61.300 -0.591 0.000 1.056 133 I CB 1.844 39.589 38.000 -0.424 0.000 1.229 133 I HN 0.715 nan 8.210 nan 0.000 0.429 134 Y N 7.085 127.164 120.300 -0.368 0.000 2.392 134 Y HA 0.794 5.344 4.550 -0.001 0.000 0.323 134 Y C -0.271 175.669 175.900 0.068 0.000 1.291 134 Y CA -0.955 57.081 58.100 -0.107 0.000 1.345 134 Y CB 1.598 40.043 38.460 -0.025 0.000 1.320 134 Y HN 0.549 nan 8.280 nan 0.000 0.518 135 A N 4.094 126.281 122.820 -1.054 0.000 2.330 135 A HA 0.378 4.698 4.320 -0.001 0.000 0.303 135 A C -3.091 174.212 177.584 -0.468 0.000 1.150 135 A CA -1.135 50.559 52.037 -0.571 0.000 0.921 135 A CB -0.434 18.550 19.000 -0.026 0.000 1.462 135 A HN 0.495 nan 8.150 nan 0.000 0.388 136 P HA 0.201 nan 4.420 nan 0.000 0.264 136 P C -0.256 177.079 177.300 0.058 0.000 1.179 136 P CA 0.298 63.349 63.100 -0.081 0.000 0.763 136 P CB 0.754 32.472 31.700 0.030 0.000 0.806 137 V N 5.092 125.094 119.914 0.147 0.000 2.357 137 V HA 0.220 4.339 4.120 -0.001 0.000 0.281 137 V C 0.610 176.782 176.094 0.129 0.000 1.015 137 V CA -0.103 62.278 62.300 0.135 0.000 0.827 137 V CB 0.754 32.672 31.823 0.158 0.000 1.018 137 V HN 0.425 nan 8.190 nan 0.000 0.432 138 L N 3.391 124.683 121.223 0.114 0.000 3.289 138 L HA 0.351 4.691 4.340 -0.001 0.000 0.291 138 L C 1.826 178.745 176.870 0.083 0.000 1.279 138 L CA -0.357 54.550 54.840 0.112 0.000 1.025 138 L CB 0.259 42.403 42.059 0.142 0.000 1.413 138 L HN 0.499 nan 8.230 nan 0.000 0.593 139 K N 2.177 122.618 120.400 0.067 0.000 2.163 139 K HA -0.188 4.132 4.320 -0.001 0.000 0.210 139 K C 0.781 177.405 176.600 0.041 0.000 1.048 139 K CA 1.738 58.052 56.287 0.045 0.000 0.928 139 K CB 0.138 32.656 32.500 0.031 0.000 0.716 139 K HN 0.498 nan 8.250 nan 0.000 0.459 140 Q N -0.201 119.627 119.800 0.047 0.000 2.263 140 Q HA 0.352 4.692 4.340 -0.001 0.000 0.266 140 Q C -1.510 174.522 176.000 0.053 0.000 1.002 140 Q CA -0.715 55.114 55.803 0.042 0.000 0.790 140 Q CB 1.594 30.349 28.738 0.028 0.000 1.272 140 Q HN 0.213 nan 8.270 nan 0.000 0.435 141 R N 1.907 122.441 120.500 0.055 0.000 2.792 141 R HA 0.260 4.599 4.340 -0.001 0.000 0.285 141 R C -1.274 175.062 176.300 0.059 0.000 1.207 141 R CA -0.017 56.122 56.100 0.064 0.000 1.091 141 R CB 1.373 31.725 30.300 0.086 0.000 1.263 141 R HN 0.754 nan 8.270 nan 0.000 0.403 142 S N 2.384 118.115 115.700 0.051 0.000 2.596 142 S HA -0.084 4.386 4.470 -0.001 0.000 0.298 142 S C 1.725 176.359 174.600 0.057 0.000 1.255 142 S CA 0.658 58.886 58.200 0.046 0.000 1.083 142 S CB 1.132 64.357 63.200 0.041 0.000 0.837 142 S HN 0.756 nan 8.310 nan 0.000 0.499 143 T N 1.477 116.061 114.554 0.051 0.000 2.721 143 T HA -0.313 4.037 4.350 -0.001 0.000 0.268 143 T C 1.589 176.338 174.700 0.082 0.000 1.038 143 T CA 1.677 63.813 62.100 0.059 0.000 1.145 143 T CB -0.717 68.171 68.868 0.034 0.000 0.858 143 T HN 0.853 nan 8.240 nan 0.000 0.459 144 E N 2.004 122.246 120.200 0.070 0.000 2.130 144 E HA -0.265 4.085 4.350 -0.001 0.000 0.196 144 E C 2.021 178.690 176.600 0.115 0.000 0.998 144 E CA 1.726 58.179 56.400 0.088 0.000 0.806 144 E CB -0.524 29.213 29.700 0.061 0.000 0.738 144 E HN 0.763 nan 8.360 nan 0.000 0.459 145 E N 1.248 121.505 120.200 0.094 0.000 2.046 145 E HA -0.058 4.291 4.350 -0.001 0.000 0.190 145 E C 2.261 178.930 176.600 0.115 0.000 0.982 145 E CA 0.857 57.312 56.400 0.092 0.000 0.800 145 E CB -0.233 29.514 29.700 0.079 0.000 0.756 145 E HN 0.192 nan 8.360 nan 0.000 0.449 146 L N 0.283 121.582 121.223 0.128 0.000 2.351 146 L HA -0.219 4.121 4.340 -0.001 0.000 0.220 146 L C 2.148 179.106 176.870 0.146 0.000 1.127 146 L CA 1.048 55.977 54.840 0.148 0.000 0.786 146 L CB -0.141 41.992 42.059 0.125 0.000 0.914 146 L HN 0.257 nan 8.230 nan 0.000 0.443 147 Y N -1.754 118.560 120.300 0.023 0.000 2.522 147 Y HA -0.056 4.494 4.550 -0.000 0.000 0.277 147 Y C 2.686 178.596 175.900 0.017 0.000 1.104 147 Y CA 0.940 59.038 58.100 -0.004 0.000 1.260 147 Y CB 0.090 38.542 38.460 -0.014 0.000 1.151 147 Y HN -0.006 nan 8.280 nan 0.000 0.539 148 S N 0.273 115.983 115.700 0.018 0.000 2.374 148 S HA -0.201 4.269 4.470 -0.001 0.000 0.227 148 S C 2.013 176.568 174.600 -0.075 0.000 1.037 148 S CA 1.903 60.074 58.200 -0.047 0.000 1.024 148 S CB -0.556 62.663 63.200 0.031 0.000 0.861 148 S HN 0.544 nan 8.310 nan 0.000 0.456 149 L N 0.621 121.853 121.223 0.016 0.000 2.093 149 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 149 L C 2.723 179.679 176.870 0.144 0.000 1.085 149 L CA 1.296 56.196 54.840 0.099 0.000 0.755 149 L CB -0.463 41.726 42.059 0.217 0.000 0.904 149 L HN 0.398 nan 8.230 nan 0.000 0.435 150 Q N -0.696 119.109 119.800 0.008 0.000 2.364 150 Q HA -0.147 4.193 4.340 -0.001 0.000 0.207 150 Q C 2.292 178.169 176.000 -0.205 0.000 0.970 150 Q CA 1.539 57.258 55.803 -0.141 0.000 0.888 150 Q CB 0.022 28.560 28.738 -0.334 0.000 0.951 150 Q HN 0.578 nan 8.270 nan 0.000 0.469 151 S N 0.016 115.534 115.700 -0.303 0.000 2.458 151 S HA 0.003 4.472 4.470 -0.001 0.000 0.223 151 S C 1.610 176.127 174.600 -0.138 0.000 1.019 151 S CA 0.302 58.337 58.200 -0.275 0.000 0.937 151 S CB 0.138 63.121 63.200 -0.361 0.000 0.788 151 S HN 0.209 nan 8.310 nan 0.000 0.511 152 K N 0.302 120.645 120.400 -0.095 0.000 2.284 152 K HA 0.339 4.659 4.320 -0.001 0.000 0.198 152 K C 0.140 176.695 176.600 -0.074 0.000 1.048 152 K CA 0.249 56.492 56.287 -0.074 0.000 0.987 152 K CB 0.057 32.519 32.500 -0.062 0.000 0.800 152 K HN 0.327 nan 8.250 nan 0.000 0.486 153 L N 3.095 124.304 121.223 -0.024 0.000 2.296 153 L HA 0.326 4.665 4.340 -0.001 0.000 0.286 153 L C -2.454 174.395 176.870 -0.035 0.000 1.023 153 L CA -2.461 52.344 54.840 -0.058 0.000 0.812 153 L CB 1.431 43.445 42.059 -0.075 0.000 1.223 153 L HN -0.178 nan 8.230 nan 0.000 0.421 154 P HA 0.006 nan 4.420 nan 0.000 0.264 154 P C 0.387 177.515 177.300 -0.287 0.000 1.183 154 P CA 0.019 62.915 63.100 -0.340 0.000 0.763 154 P CB 0.597 31.872 31.700 -0.709 0.000 0.807 155 E N 2.287 122.436 120.200 -0.084 0.000 2.132 155 E HA -0.317 4.032 4.350 -0.001 0.000 0.218 155 E C 1.600 178.300 176.600 0.168 0.000 1.058 155 E CA 2.200 58.647 56.400 0.079 0.000 0.882 155 E CB -0.864 28.881 29.700 0.075 0.000 0.774 155 E HN 0.723 nan 8.360 nan 0.000 0.467 156 Y N -0.129 120.272 120.300 0.168 0.000 2.556 156 Y HA -0.042 4.508 4.550 -0.001 0.000 0.290 156 Y C 1.704 177.709 175.900 0.176 0.000 1.149 156 Y CA 0.371 58.567 58.100 0.160 0.000 1.329 156 Y CB -0.372 38.148 38.460 0.100 0.000 0.975 156 Y HN -0.025 nan 8.280 nan 0.000 0.561 157 L N -0.496 120.677 121.223 -0.083 0.000 2.627 157 L HA 0.061 4.401 4.340 -0.001 0.000 0.233 157 L C 0.292 177.124 176.870 -0.063 0.000 1.144 157 L CA 0.337 55.093 54.840 -0.140 0.000 0.892 157 L CB -0.292 41.433 42.059 -0.558 0.000 1.039 157 L HN 0.292 nan 8.230 nan 0.000 0.442 158 F N -0.913 119.152 119.950 0.191 0.000 2.654 158 F HA 0.235 4.762 4.527 -0.001 0.000 0.303 158 F C 0.411 176.312 175.800 0.168 0.000 1.099 158 F CA -0.327 57.772 58.000 0.165 0.000 1.270 158 F CB 0.583 39.634 39.000 0.084 0.000 1.024 158 F HN -0.064 nan 8.300 nan 0.000 0.548 159 E N -0.709 119.712 120.200 0.369 0.000 2.340 159 E HA 0.346 4.695 4.350 -0.001 0.000 0.273 159 E C -0.302 176.452 176.600 0.256 0.000 0.891 159 E CA -0.642 55.915 56.400 0.262 0.000 0.757 159 E CB 1.451 31.296 29.700 0.243 0.000 1.231 159 E HN -0.171 nan 8.360 nan 0.000 0.439 160 T N 2.351 116.981 114.554 0.127 0.000 2.946 160 T HA 0.239 4.589 4.350 -0.001 0.000 0.312 160 T C 0.004 174.810 174.700 0.176 0.000 1.066 160 T CA 0.442 62.594 62.100 0.086 0.000 1.138 160 T CB 0.016 68.914 68.868 0.049 0.000 1.014 160 T HN 0.222 nan 8.240 nan 0.000 0.544 161 L N 1.257 122.599 121.223 0.197 0.000 2.301 161 L HA 0.729 5.069 4.340 -0.001 0.000 0.249 161 L C -0.234 176.588 176.870 -0.080 0.000 1.069 161 L CA -0.970 53.960 54.840 0.151 0.000 0.865 161 L CB 2.324 44.581 42.059 0.329 0.000 1.467 161 L HN 0.524 nan 8.230 nan 0.000 0.419 162 S N 0.358 115.976 115.700 -0.138 0.000 2.592 162 S HA 0.729 5.198 4.470 -0.001 0.000 0.275 162 S C -1.503 172.927 174.600 -0.284 0.000 1.169 162 S CA -0.560 57.407 58.200 -0.388 0.000 0.958 162 S CB 1.241 64.297 63.200 -0.240 0.000 1.095 162 S HN 0.426 nan 8.310 nan 0.000 0.471 163 F N 1.016 120.814 119.950 -0.254 0.000 2.645 163 F HA 0.818 5.345 4.527 -0.001 0.000 0.310 163 F C -2.968 172.693 175.800 -0.231 0.000 1.102 163 F CA -2.550 55.313 58.000 -0.229 0.000 0.952 163 F CB 0.324 39.164 39.000 -0.267 0.000 1.326 163 F HN 0.228 nan 8.300 nan 0.000 0.456 164 P HA 0.034 nan 4.420 nan 0.000 0.272 164 P C 0.685 178.007 177.300 0.036 0.000 1.230 164 P CA -0.288 62.801 63.100 -0.019 0.000 0.788 164 P CB 1.405 33.101 31.700 -0.007 0.000 0.949 165 L N 2.853 124.055 121.223 -0.035 0.000 2.079 165 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 165 L C 2.262 179.138 176.870 0.011 0.000 1.081 165 L CA 2.106 56.932 54.840 -0.022 0.000 0.752 165 L CB -1.710 40.330 42.059 -0.032 0.000 0.896 165 L HN 0.325 nan 8.230 nan 0.000 0.433 166 S N -1.353 114.348 115.700 0.001 0.000 2.440 166 S HA -0.157 4.312 4.470 -0.001 0.000 0.240 166 S C 1.782 176.372 174.600 -0.017 0.000 1.014 166 S CA 1.361 59.557 58.200 -0.006 0.000 0.980 166 S CB -0.487 62.707 63.200 -0.010 0.000 0.775 166 S HN 0.566 nan 8.310 nan 0.000 0.499 167 S N 0.899 116.586 115.700 -0.021 0.000 2.535 167 S HA 0.250 4.719 4.470 -0.001 0.000 0.214 167 S C 1.443 175.931 174.600 -0.188 0.000 0.980 167 S CA -0.239 57.898 58.200 -0.106 0.000 0.907 167 S CB -0.104 63.010 63.200 -0.144 0.000 0.790 167 S HN 0.298 nan 8.310 nan 0.000 0.510 168 L N 3.826 124.999 121.223 -0.084 0.000 1.956 168 L HA -0.162 4.178 4.340 -0.001 0.000 0.216 168 L C 2.051 178.937 176.870 0.027 0.000 1.073 168 L CA 1.939 56.751 54.840 -0.046 0.000 0.762 168 L CB -1.198 40.890 42.059 0.048 0.000 0.889 168 L HN 0.389 nan 8.230 nan 0.000 0.433 169 N N -1.064 117.658 118.700 0.036 0.000 2.132 169 N HA -0.287 4.452 4.740 -0.001 0.000 0.191 169 N C 1.657 177.246 175.510 0.132 0.000 1.015 169 N CA 1.834 54.935 53.050 0.086 0.000 0.864 169 N CB -0.058 38.451 38.487 0.037 0.000 1.006 169 N HN 0.674 nan 8.380 nan 0.000 0.430 170 Q N -0.474 119.347 119.800 0.035 0.000 2.084 170 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 170 Q C 1.900 177.887 176.000 -0.021 0.000 0.978 170 Q CA 1.083 56.882 55.803 -0.006 0.000 0.844 170 Q CB -0.490 28.214 28.738 -0.057 0.000 0.898 170 Q HN 0.383 nan 8.270 nan 0.000 0.426 171 F N 1.545 121.340 119.950 -0.258 0.000 2.025 171 F HA -0.339 4.188 4.527 -0.001 0.000 0.297 171 F C 2.464 178.166 175.800 -0.163 0.000 1.132 171 F CA 1.863 59.668 58.000 -0.326 0.000 1.191 171 F CB -0.919 37.757 39.000 -0.540 0.000 0.963 171 F HN 0.099 nan 8.300 nan 0.000 0.481 172 Y N 1.703 122.009 120.300 0.009 0.000 2.096 172 Y HA -0.413 4.136 4.550 -0.001 0.000 0.276 172 Y C 2.289 178.134 175.900 -0.092 0.000 1.209 172 Y CA 2.424 60.510 58.100 -0.023 0.000 1.137 172 Y CB -1.094 37.390 38.460 0.040 0.000 0.956 172 Y HN 0.166 nan 8.280 nan 0.000 0.506 173 N N 0.666 119.225 118.700 -0.236 0.000 2.104 173 N HA -0.177 4.562 4.740 -0.001 0.000 0.190 173 N C 1.680 176.994 175.510 -0.327 0.000 1.024 173 N CA 1.945 54.800 53.050 -0.325 0.000 0.853 173 N CB -0.410 38.023 38.487 -0.090 0.000 1.008 173 N HN 0.531 nan 8.380 nan 0.000 0.424 174 K N 0.826 121.055 120.400 -0.285 0.000 2.063 174 K HA -0.024 4.295 4.320 -0.001 0.000 0.208 174 K C 2.095 178.496 176.600 -0.331 0.000 1.048 174 K CA 0.921 57.043 56.287 -0.276 0.000 0.928 174 K CB -0.143 32.191 32.500 -0.277 0.000 0.713 174 K HN 0.266 nan 8.250 nan 0.000 0.442 175 I N 0.621 120.935 120.570 -0.427 0.000 2.353 175 I HA -0.160 4.009 4.170 -0.001 0.000 0.248 175 I C 2.567 178.504 176.117 -0.299 0.000 1.119 175 I CA 0.926 61.996 61.300 -0.384 0.000 1.417 175 I CB -0.768 36.988 38.000 -0.407 0.000 1.078 175 I HN 0.053 nan 8.210 nan 0.000 0.421 176 A N 1.800 124.395 122.820 -0.376 0.000 1.873 176 A HA -0.183 4.137 4.320 -0.001 0.000 0.215 176 A C 2.365 179.823 177.584 -0.210 0.000 1.186 176 A CA 1.514 53.363 52.037 -0.315 0.000 0.616 176 A CB -0.478 18.240 19.000 -0.470 0.000 0.823 176 A HN 0.322 nan 8.150 nan 0.000 0.442 177 K N 0.218 120.492 120.400 -0.211 0.000 2.209 177 K HA -0.072 4.248 4.320 -0.001 0.000 0.204 177 K C 2.013 178.538 176.600 -0.126 0.000 1.048 177 K CA 1.517 57.717 56.287 -0.145 0.000 0.940 177 K CB -0.101 32.319 32.500 -0.133 0.000 0.729 177 K HN 0.491 nan 8.250 nan 0.000 0.451 178 S N 0.455 116.064 115.700 -0.151 0.000 2.478 178 S HA 0.097 4.567 4.470 -0.001 0.000 0.222 178 S C 0.943 175.478 174.600 -0.109 0.000 1.008 178 S CA 0.270 58.390 58.200 -0.133 0.000 0.928 178 S CB 0.099 63.198 63.200 -0.169 0.000 0.781 178 S HN 0.090 nan 8.310 nan 0.000 0.518 179 L N 0.000 121.156 121.223 -0.112 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 179 L CA 0.000 54.792 54.840 -0.079 0.000 0.813 179 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502