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 3bkn_1_K DATA FIRST_RESID 1 DATA SEQUENCE MQGDPDVLKL LNEQLTSELT AINQYFLHSK MQDNWGFTEL AEHTRAESFE DATA SEQUENCE EMRHAETITD RILLLDGLPN YQRLFSLRVG QTLREQFEAD LAIEYEVLER DATA SEQUENCE LKPGIVLCRE KQDATSARLL EQILADEETH IDYLETQLQL MDKLGDALYA DATA SEQUENCE AQCVSRPPGS A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 Q N 1.298 121.101 119.800 0.005 0.000 2.331 2 Q HA 0.662 4.999 4.340 -0.006 0.000 0.257 2 Q C -0.266 175.738 176.000 0.006 0.000 0.957 2 Q CA 0.156 55.963 55.803 0.006 0.000 0.923 2 Q CB 1.686 30.427 28.738 0.005 0.000 1.212 2 Q HN 0.776 nan 8.270 nan 0.000 0.443 3 G N 2.893 111.698 108.800 0.008 0.000 2.507 3 G HA2 0.115 4.071 3.960 -0.006 0.000 0.271 3 G HA3 0.115 4.071 3.960 -0.006 0.000 0.271 3 G C -0.546 174.359 174.900 0.008 0.000 1.189 3 G CA -0.535 44.570 45.100 0.008 0.000 0.859 3 G HN 0.715 nan 8.290 nan 0.000 0.542 4 D N 1.532 121.936 120.400 0.007 0.000 2.493 4 D HA 0.004 4.640 4.640 -0.006 0.000 0.240 4 D C -0.884 175.421 176.300 0.009 0.000 1.142 4 D CA -1.201 52.803 54.000 0.008 0.000 0.872 4 D CB 1.753 42.557 40.800 0.007 0.000 1.173 4 D HN 0.050 nan 8.370 nan 0.000 0.467 5 P HA -0.121 nan 4.420 nan 0.000 0.220 5 P C 0.686 177.993 177.300 0.012 0.000 1.148 5 P CA 0.781 63.888 63.100 0.011 0.000 0.803 5 P CB 0.484 32.190 31.700 0.010 0.000 0.782 6 D N -0.374 120.033 120.400 0.011 0.000 2.149 6 D HA -0.066 4.571 4.640 -0.006 0.000 0.201 6 D C 2.135 178.443 176.300 0.013 0.000 0.972 6 D CA 0.774 54.781 54.000 0.013 0.000 0.835 6 D CB -0.384 40.422 40.800 0.011 0.000 0.966 6 D HN -0.011 nan 8.370 nan 0.000 0.476 7 V N 1.417 121.338 119.914 0.011 0.000 2.295 7 V HA -0.220 3.896 4.120 -0.006 0.000 0.246 7 V C 2.688 178.789 176.094 0.013 0.000 1.049 7 V CA 1.164 63.470 62.300 0.011 0.000 1.024 7 V CB -0.451 31.377 31.823 0.009 0.000 0.648 7 V HN 0.191 nan 8.190 nan 0.000 0.447 8 L N -0.310 120.921 121.223 0.013 0.000 2.093 8 L HA -0.186 4.150 4.340 -0.006 0.000 0.208 8 L C 2.626 179.506 176.870 0.017 0.000 1.085 8 L CA 1.746 56.595 54.840 0.015 0.000 0.755 8 L CB -0.561 41.508 42.059 0.015 0.000 0.904 8 L HN 0.323 nan 8.230 nan 0.000 0.435 9 K N 0.383 120.794 120.400 0.019 0.000 2.057 9 K HA -0.240 4.076 4.320 -0.006 0.000 0.207 9 K C 2.188 178.804 176.600 0.027 0.000 1.049 9 K CA 1.483 57.784 56.287 0.023 0.000 0.931 9 K CB -0.091 32.423 32.500 0.023 0.000 0.714 9 K HN 0.097 nan 8.250 nan 0.000 0.440 10 L N 1.649 122.887 121.223 0.025 0.000 2.017 10 L HA -0.142 4.194 4.340 -0.006 0.000 0.208 10 L C 2.036 178.921 176.870 0.025 0.000 1.073 10 L CA 1.482 56.339 54.840 0.028 0.000 0.745 10 L CB -0.418 41.654 42.059 0.021 0.000 0.894 10 L HN 0.203 nan 8.230 nan 0.000 0.432 11 L N -0.242 120.991 121.223 0.017 0.000 2.042 11 L HA -0.252 4.084 4.340 -0.006 0.000 0.210 11 L C 2.427 179.301 176.870 0.006 0.000 1.076 11 L CA 1.464 56.310 54.840 0.011 0.000 0.749 11 L CB -0.916 41.149 42.059 0.010 0.000 0.893 11 L HN 0.422 nan 8.230 nan 0.000 0.432 12 N N -0.163 118.542 118.700 0.007 0.000 2.166 12 N HA -0.193 4.543 4.740 -0.006 0.000 0.186 12 N C 1.840 177.345 175.510 -0.008 0.000 1.019 12 N CA 1.163 54.209 53.050 -0.008 0.000 0.856 12 N CB 0.035 38.522 38.487 0.000 0.000 0.993 12 N HN 0.299 nan 8.380 nan 0.000 0.426 13 E N 0.870 121.092 120.200 0.036 0.000 2.051 13 E HA -0.177 4.169 4.350 -0.006 0.000 0.192 13 E C 1.848 178.507 176.600 0.099 0.000 0.991 13 E CA 1.030 57.489 56.400 0.097 0.000 0.799 13 E CB -0.174 29.604 29.700 0.129 0.000 0.748 13 E HN 0.208 nan 8.360 nan 0.000 0.449 14 Q N -0.085 119.754 119.800 0.065 0.000 2.124 14 Q HA -0.113 4.223 4.340 -0.006 0.000 0.202 14 Q C 1.983 177.996 176.000 0.021 0.000 0.977 14 Q CA 1.030 56.871 55.803 0.064 0.000 0.850 14 Q CB -0.361 28.398 28.738 0.035 0.000 0.901 14 Q HN 0.336 nan 8.270 nan 0.000 0.429 15 L N -0.074 121.130 121.223 -0.031 0.000 2.042 15 L HA -0.159 4.177 4.340 -0.006 0.000 0.210 15 L C 1.947 178.714 176.870 -0.171 0.000 1.076 15 L CA 2.431 57.211 54.840 -0.099 0.000 0.749 15 L CB -1.129 40.849 42.059 -0.135 0.000 0.893 15 L HN 0.248 nan 8.230 nan 0.000 0.432 16 T N -1.027 113.397 114.554 -0.218 0.000 2.684 16 T HA -0.183 4.164 4.350 -0.006 0.000 0.267 16 T C 2.026 176.512 174.700 -0.357 0.000 1.036 16 T CA 1.672 63.515 62.100 -0.428 0.000 1.148 16 T CB -0.393 68.017 68.868 -0.763 0.000 0.863 16 T HN 0.402 nan 8.240 nan 0.000 0.436 17 S N 0.812 116.481 115.700 -0.053 0.000 2.365 17 S HA -0.145 4.322 4.470 -0.006 0.000 0.225 17 S C 2.192 176.854 174.600 0.103 0.000 1.039 17 S CA 1.064 59.380 58.200 0.194 0.000 1.033 17 S CB -0.306 63.059 63.200 0.276 0.000 0.887 17 S HN 0.509 nan 8.310 nan 0.000 0.447 18 E N 1.125 121.363 120.200 0.064 0.000 2.077 18 E HA -0.088 4.258 4.350 -0.006 0.000 0.193 18 E C 2.173 178.794 176.600 0.035 0.000 0.989 18 E CA 0.783 57.236 56.400 0.088 0.000 0.800 18 E CB -0.508 29.243 29.700 0.086 0.000 0.746 18 E HN 0.483 nan 8.360 nan 0.000 0.452 19 L N 0.917 122.101 121.223 -0.065 0.000 2.083 19 L HA -0.139 4.197 4.340 -0.006 0.000 0.209 19 L C 2.546 179.386 176.870 -0.050 0.000 1.083 19 L CA 1.362 56.147 54.840 -0.092 0.000 0.752 19 L CB -0.750 41.193 42.059 -0.194 0.000 0.899 19 L HN 0.108 nan 8.230 nan 0.000 0.433 20 T N -0.017 114.505 114.554 -0.052 0.000 2.737 20 T HA -0.141 4.206 4.350 -0.006 0.000 0.265 20 T C 2.072 176.796 174.700 0.039 0.000 1.038 20 T CA 1.284 63.381 62.100 -0.004 0.000 1.144 20 T CB -0.267 68.632 68.868 0.052 0.000 0.866 20 T HN 0.430 nan 8.240 nan 0.000 0.434 21 A N 1.199 124.078 122.820 0.098 0.000 1.933 21 A HA -0.011 4.305 4.320 -0.006 0.000 0.218 21 A C 2.293 180.030 177.584 0.254 0.000 1.175 21 A CA 1.092 53.227 52.037 0.164 0.000 0.628 21 A CB -0.843 18.346 19.000 0.315 0.000 0.814 21 A HN 0.520 nan 8.150 nan 0.000 0.444 22 I N 0.085 120.765 120.570 0.183 0.000 2.118 22 I HA -0.328 3.838 4.170 -0.006 0.000 0.241 22 I C 2.193 178.402 176.117 0.154 0.000 1.070 22 I CA 1.722 63.123 61.300 0.169 0.000 1.327 22 I CB -0.591 37.460 38.000 0.085 0.000 1.034 22 I HN 0.309 nan 8.210 nan 0.000 0.405 23 N N 0.455 119.196 118.700 0.068 0.000 2.120 23 N HA -0.232 4.504 4.740 -0.006 0.000 0.188 23 N C 1.766 177.277 175.510 0.002 0.000 1.024 23 N CA 1.129 54.202 53.050 0.039 0.000 0.852 23 N CB -0.395 38.089 38.487 -0.005 0.000 1.003 23 N HN 0.418 nan 8.380 nan 0.000 0.424 24 Q N -0.813 118.936 119.800 -0.085 0.000 2.046 24 Q HA -0.125 4.211 4.340 -0.006 0.000 0.200 24 Q C 1.416 177.171 176.000 -0.408 0.000 0.975 24 Q CA 1.285 56.892 55.803 -0.326 0.000 0.836 24 Q CB -0.088 28.432 28.738 -0.362 0.000 0.896 24 Q HN 0.393 nan 8.270 nan 0.000 0.428 25 Y N -0.869 119.371 120.300 -0.101 0.000 2.200 25 Y HA -0.183 4.365 4.550 -0.003 0.000 0.290 25 Y C 1.892 177.775 175.900 -0.028 0.000 1.137 25 Y CA 1.235 59.319 58.100 -0.026 0.000 1.163 25 Y CB -0.422 38.036 38.460 -0.003 0.000 0.988 25 Y HN 0.216 nan 8.280 nan 0.000 0.518 26 F N -0.400 119.584 119.950 0.056 0.000 2.134 26 F HA -0.211 4.310 4.527 -0.010 0.000 0.299 26 F C 2.211 177.993 175.800 -0.030 0.000 1.097 26 F CA 1.115 59.108 58.000 -0.013 0.000 1.264 26 F CB -0.478 38.517 39.000 -0.007 0.000 1.001 26 F HN 0.052 nan 8.300 nan 0.000 0.479 27 L N 0.066 121.357 121.223 0.113 0.000 2.046 27 L HA -0.211 4.126 4.340 -0.006 0.000 0.208 27 L C 2.318 179.165 176.870 -0.037 0.000 1.077 27 L CA 2.064 56.913 54.840 0.016 0.000 0.747 27 L CB -1.229 40.821 42.059 -0.014 0.000 0.896 27 L HN 0.241 nan 8.230 nan 0.000 0.432 28 H N -1.185 117.843 119.070 -0.071 0.000 2.352 28 H HA -0.164 4.388 4.556 -0.007 0.000 0.299 28 H C 2.416 177.649 175.328 -0.159 0.000 1.097 28 H CA 1.396 57.380 56.048 -0.105 0.000 1.311 28 H CB -0.009 29.731 29.762 -0.037 0.000 1.377 28 H HN 0.589 nan 8.280 nan 0.000 0.504 29 S N 0.687 116.358 115.700 -0.049 0.000 2.368 29 S HA -0.129 4.337 4.470 -0.006 0.000 0.224 29 S C 1.955 176.412 174.600 -0.237 0.000 1.029 29 S CA 0.835 58.940 58.200 -0.157 0.000 0.988 29 S CB 0.036 63.078 63.200 -0.264 0.000 0.838 29 S HN 0.183 nan 8.310 nan 0.000 0.462 30 K N 1.314 121.525 120.400 -0.314 0.000 2.097 30 K HA 0.147 4.463 4.320 -0.006 0.000 0.206 30 K C 2.160 178.589 176.600 -0.285 0.000 1.049 30 K CA 1.329 57.452 56.287 -0.274 0.000 0.933 30 K CB -0.708 31.659 32.500 -0.222 0.000 0.717 30 K HN 0.521 nan 8.250 nan 0.000 0.442 31 M N 0.573 119.960 119.600 -0.354 0.000 2.132 31 M HA -0.185 4.291 4.480 -0.006 0.000 0.263 31 M C 2.190 177.975 176.300 -0.858 0.000 1.065 31 M CA 1.607 56.493 55.300 -0.689 0.000 1.122 31 M CB -0.313 31.835 32.600 -0.754 0.000 1.365 31 M HN 0.135 nan 8.290 nan 0.000 0.411 32 Q N 0.011 119.568 119.800 -0.404 0.000 2.124 32 Q HA -0.187 4.149 4.340 -0.006 0.000 0.202 32 Q C 1.673 177.697 176.000 0.040 0.000 0.977 32 Q CA 1.181 56.989 55.803 0.008 0.000 0.850 32 Q CB -0.112 28.707 28.738 0.135 0.000 0.901 32 Q HN 0.399 nan 8.270 nan 0.000 0.429 33 D N 0.487 120.836 120.400 -0.086 0.000 2.097 33 D HA -0.118 4.518 4.640 -0.006 0.000 0.195 33 D C 1.437 177.682 176.300 -0.093 0.000 0.989 33 D CA 0.914 54.872 54.000 -0.070 0.000 0.827 33 D CB -0.186 40.553 40.800 -0.103 0.000 0.966 33 D HN 0.220 nan 8.370 nan 0.000 0.456 34 N N -0.393 118.199 118.700 -0.180 0.000 2.381 34 N HA -0.130 4.607 4.740 -0.006 0.000 0.182 34 N C 1.308 176.790 175.510 -0.048 0.000 1.025 34 N CA 0.413 53.374 53.050 -0.149 0.000 0.888 34 N CB 0.026 38.394 38.487 -0.198 0.000 0.965 34 N HN 0.342 nan 8.380 nan 0.000 0.438 35 W N 0.208 121.445 121.300 -0.105 0.000 2.905 35 W HA 0.187 4.844 4.660 -0.005 0.000 0.251 35 W C 1.564 177.772 176.519 -0.519 0.000 1.305 35 W CA 0.778 57.984 57.345 -0.232 0.000 1.465 35 W CB -0.520 28.870 29.460 -0.117 0.000 1.122 35 W HN 0.156 nan 8.180 nan 0.000 0.659 36 G N -0.827 107.859 108.800 -0.190 0.000 2.179 36 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.220 36 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.220 36 G C 0.008 174.743 174.900 -0.275 0.000 0.990 36 G CA -0.401 44.538 45.100 -0.268 0.000 0.646 36 G HN 0.057 nan 8.290 nan 0.000 0.517 37 F N 3.116 123.145 119.950 0.133 0.000 2.669 37 F HA 0.335 4.858 4.527 -0.007 0.000 0.353 37 F C 2.118 177.957 175.800 0.066 0.000 1.192 37 F CA 0.442 58.504 58.000 0.104 0.000 1.317 37 F CB -0.274 38.819 39.000 0.154 0.000 1.652 37 F HN 0.163 nan 8.300 nan 0.000 0.608 38 T N -3.273 111.362 114.554 0.135 0.000 2.857 38 T HA -0.132 4.214 4.350 -0.006 0.000 0.266 38 T C 1.751 176.503 174.700 0.086 0.000 1.048 38 T CA 0.973 63.119 62.100 0.076 0.000 1.139 38 T CB 0.021 68.909 68.868 0.032 0.000 0.874 38 T HN 0.208 nan 8.240 nan 0.000 0.455 39 E N 1.284 121.545 120.200 0.101 0.000 2.077 39 E HA -0.023 4.324 4.350 -0.006 0.000 0.193 39 E C 2.172 178.840 176.600 0.113 0.000 0.989 39 E CA 0.687 57.139 56.400 0.086 0.000 0.800 39 E CB -0.645 29.095 29.700 0.067 0.000 0.746 39 E HN 0.404 nan 8.360 nan 0.000 0.452 40 L N 0.963 122.281 121.223 0.158 0.000 2.083 40 L HA -0.066 4.271 4.340 -0.006 0.000 0.209 40 L C 2.177 179.156 176.870 0.181 0.000 1.083 40 L CA 1.869 56.828 54.840 0.198 0.000 0.752 40 L CB -0.680 41.515 42.059 0.228 0.000 0.899 40 L HN 0.051 nan 8.230 nan 0.000 0.433 41 A N -0.908 121.991 122.820 0.130 0.000 1.933 41 A HA -0.232 4.084 4.320 -0.006 0.000 0.218 41 A C 2.171 179.748 177.584 -0.012 0.000 1.175 41 A CA 1.769 53.834 52.037 0.046 0.000 0.628 41 A CB -0.594 18.409 19.000 0.005 0.000 0.814 41 A HN 0.597 nan 8.150 nan 0.000 0.444 42 E N -1.402 118.804 120.200 0.011 0.000 2.085 42 E HA -0.235 4.112 4.350 -0.006 0.000 0.194 42 E C 2.065 178.636 176.600 -0.049 0.000 0.994 42 E CA 1.219 57.603 56.400 -0.025 0.000 0.801 42 E CB -0.302 29.407 29.700 0.014 0.000 0.743 42 E HN 0.802 nan 8.360 nan 0.000 0.453 43 H N 0.280 119.308 119.070 -0.070 0.000 2.326 43 H HA -0.056 4.497 4.556 -0.005 0.000 0.301 43 H C 1.911 177.136 175.328 -0.171 0.000 1.081 43 H CA 1.798 57.770 56.048 -0.126 0.000 1.334 43 H CB 0.234 29.943 29.762 -0.089 0.000 1.385 43 H HN 0.099 nan 8.280 nan 0.000 0.504 44 T N 1.090 115.663 114.554 0.032 0.000 2.720 44 T HA -0.167 4.179 4.350 -0.006 0.000 0.268 44 T C 2.111 176.669 174.700 -0.237 0.000 1.037 44 T CA 1.401 63.495 62.100 -0.011 0.000 1.144 44 T CB -0.184 68.772 68.868 0.145 0.000 0.864 44 T HN 0.351 nan 8.240 nan 0.000 0.444 45 R N 1.166 121.480 120.500 -0.310 0.000 2.096 45 R HA -0.126 4.210 4.340 -0.006 0.000 0.240 45 R C 2.632 178.484 176.300 -0.746 0.000 1.139 45 R CA 1.672 57.447 56.100 -0.541 0.000 0.952 45 R CB -0.562 29.433 30.300 -0.509 0.000 0.854 45 R HN 0.399 nan 8.270 nan 0.000 0.436 46 A N 1.156 123.634 122.820 -0.570 0.000 1.902 46 A HA -0.164 4.152 4.320 -0.006 0.000 0.217 46 A C 1.903 179.182 177.584 -0.509 0.000 1.181 46 A CA 1.571 53.317 52.037 -0.486 0.000 0.623 46 A CB -0.413 18.373 19.000 -0.356 0.000 0.818 46 A HN 0.393 nan 8.150 nan 0.000 0.443 47 E N 0.032 119.833 120.200 -0.665 0.000 2.097 47 E HA -0.171 4.175 4.350 -0.006 0.000 0.196 47 E C 2.266 178.445 176.600 -0.701 0.000 1.000 47 E CA 1.327 57.215 56.400 -0.854 0.000 0.804 47 E CB -0.875 28.094 29.700 -1.219 0.000 0.740 47 E HN 0.568 nan 8.360 nan 0.000 0.454 48 S N -0.191 115.203 115.700 -0.510 0.000 2.359 48 S HA -0.136 4.331 4.470 -0.006 0.000 0.224 48 S C 1.930 176.515 174.600 -0.026 0.000 1.035 48 S CA 1.080 59.174 58.200 -0.177 0.000 1.018 48 S CB -0.417 62.750 63.200 -0.055 0.000 0.876 48 S HN 0.315 nan 8.310 nan 0.000 0.448 49 F N 1.293 121.195 119.950 -0.079 0.000 2.216 49 F HA -0.052 4.474 4.527 -0.001 0.000 0.300 49 F C 2.699 178.419 175.800 -0.134 0.000 1.085 49 F CA 0.980 58.937 58.000 -0.072 0.000 1.326 49 F CB -0.223 38.741 39.000 -0.059 0.000 1.027 49 F HN 0.311 nan 8.300 nan 0.000 0.497 50 E N 0.268 120.438 120.200 -0.050 0.000 2.106 50 E HA -0.167 4.179 4.350 -0.006 0.000 0.192 50 E C 2.086 178.471 176.600 -0.358 0.000 0.984 50 E CA 0.908 57.187 56.400 -0.202 0.000 0.806 50 E CB -0.062 29.525 29.700 -0.188 0.000 0.750 50 E HN 0.386 nan 8.360 nan 0.000 0.458 51 E N 0.518 120.605 120.200 -0.188 0.000 2.072 51 E HA -0.152 4.194 4.350 -0.006 0.000 0.191 51 E C 2.089 178.692 176.600 0.004 0.000 0.985 51 E CA 0.849 57.207 56.400 -0.070 0.000 0.801 51 E CB -0.253 29.506 29.700 0.098 0.000 0.750 51 E HN 0.355 nan 8.360 nan 0.000 0.452 52 M N 0.314 119.940 119.600 0.044 0.000 2.106 52 M HA -0.214 4.263 4.480 -0.006 0.000 0.259 52 M C 2.381 178.707 176.300 0.043 0.000 1.068 52 M CA 1.657 56.995 55.300 0.064 0.000 1.100 52 M CB -0.350 32.312 32.600 0.103 0.000 1.351 52 M HN -0.008 nan 8.290 nan 0.000 0.404 53 R N -0.934 119.568 120.500 0.003 0.000 2.092 53 R HA -0.113 4.224 4.340 -0.006 0.000 0.231 53 R C 1.957 178.330 176.300 0.122 0.000 1.119 53 R CA 1.458 57.574 56.100 0.027 0.000 0.970 53 R CB -0.534 29.768 30.300 0.003 0.000 0.864 53 R HN 0.601 nan 8.270 nan 0.000 0.440 54 H N -0.346 118.751 119.070 0.045 0.000 2.353 54 H HA -0.065 4.488 4.556 -0.005 0.000 0.300 54 H C 2.176 177.519 175.328 0.024 0.000 1.090 54 H CA 0.685 56.753 56.048 0.033 0.000 1.327 54 H CB 0.019 29.805 29.762 0.039 0.000 1.383 54 H HN 0.303 nan 8.280 nan 0.000 0.508 55 A N 1.162 124.069 122.820 0.146 0.000 1.908 55 A HA -0.261 4.055 4.320 -0.006 0.000 0.218 55 A C 2.218 179.848 177.584 0.078 0.000 1.181 55 A CA 1.935 54.009 52.037 0.060 0.000 0.627 55 A CB -0.479 18.527 19.000 0.010 0.000 0.818 55 A HN 0.584 nan 8.150 nan 0.000 0.445 56 E N -0.680 119.577 120.200 0.095 0.000 2.028 56 E HA -0.158 4.189 4.350 -0.006 0.000 0.191 56 E C 1.976 178.624 176.600 0.080 0.000 0.988 56 E CA 1.746 58.202 56.400 0.094 0.000 0.799 56 E CB -0.319 29.422 29.700 0.069 0.000 0.755 56 E HN 0.509 nan 8.360 nan 0.000 0.447 57 T N 1.382 115.984 114.554 0.080 0.000 2.665 57 T HA -0.200 4.146 4.350 -0.006 0.000 0.268 57 T C 1.913 176.642 174.700 0.048 0.000 1.035 57 T CA 1.779 63.915 62.100 0.061 0.000 1.151 57 T CB -0.319 68.588 68.868 0.065 0.000 0.862 57 T HN 0.200 nan 8.240 nan 0.000 0.438 58 I N 1.114 121.713 120.570 0.048 0.000 2.226 58 I HA -0.188 3.978 4.170 -0.006 0.000 0.245 58 I C 2.742 178.887 176.117 0.046 0.000 1.100 58 I CA 1.173 62.491 61.300 0.031 0.000 1.374 58 I CB -0.718 37.291 38.000 0.016 0.000 1.057 58 I HN 0.261 nan 8.210 nan 0.000 0.413 59 T N 0.017 114.616 114.554 0.074 0.000 2.684 59 T HA -0.204 4.143 4.350 -0.006 0.000 0.267 59 T C 1.545 176.293 174.700 0.081 0.000 1.036 59 T CA 1.663 63.836 62.100 0.120 0.000 1.148 59 T CB -0.359 68.642 68.868 0.222 0.000 0.863 59 T HN 0.301 nan 8.240 nan 0.000 0.436 60 D N 0.578 121.015 120.400 0.061 0.000 2.106 60 D HA -0.100 4.536 4.640 -0.006 0.000 0.191 60 D C 2.355 178.674 176.300 0.031 0.000 0.997 60 D CA 1.178 55.202 54.000 0.040 0.000 0.834 60 D CB -0.284 40.535 40.800 0.033 0.000 0.956 60 D HN 0.167 nan 8.370 nan 0.000 0.448 61 R N 0.541 121.059 120.500 0.029 0.000 2.081 61 R HA -0.002 4.334 4.340 -0.006 0.000 0.235 61 R C 2.376 178.690 176.300 0.023 0.000 1.131 61 R CA 0.813 56.925 56.100 0.021 0.000 0.960 61 R CB -0.593 29.717 30.300 0.016 0.000 0.856 61 R HN 0.198 nan 8.270 nan 0.000 0.436 62 I N 0.183 120.771 120.570 0.030 0.000 2.208 62 I HA -0.305 3.862 4.170 -0.006 0.000 0.245 62 I C 2.011 178.146 176.117 0.030 0.000 1.097 62 I CA 1.234 62.553 61.300 0.031 0.000 1.363 62 I CB -0.266 37.760 38.000 0.042 0.000 1.051 62 I HN 0.189 nan 8.210 nan 0.000 0.413 63 L N 0.077 121.319 121.223 0.033 0.000 2.056 63 L HA -0.210 4.127 4.340 -0.006 0.000 0.207 63 L C 2.553 179.432 176.870 0.015 0.000 1.078 63 L CA 1.188 56.042 54.840 0.024 0.000 0.749 63 L CB -0.427 41.645 42.059 0.022 0.000 0.901 63 L HN 0.311 nan 8.230 nan 0.000 0.433 64 L N -0.253 120.979 121.223 0.015 0.000 2.191 64 L HA -0.194 4.143 4.340 -0.006 0.000 0.212 64 L C 1.996 178.872 176.870 0.010 0.000 1.103 64 L CA 1.189 56.035 54.840 0.011 0.000 0.769 64 L CB 0.032 42.097 42.059 0.010 0.000 0.908 64 L HN 0.267 nan 8.230 nan 0.000 0.438 65 L N -0.444 120.786 121.223 0.012 0.000 2.612 65 L HA 0.032 4.369 4.340 -0.006 0.000 0.230 65 L C 0.082 176.958 176.870 0.011 0.000 1.140 65 L CA -0.075 54.772 54.840 0.011 0.000 0.896 65 L CB -0.317 41.749 42.059 0.012 0.000 1.065 65 L HN 0.245 nan 8.230 nan 0.000 0.447 66 D N 0.095 120.502 120.400 0.011 0.000 2.870 66 D HA -0.141 4.496 4.640 -0.006 0.000 0.228 66 D C 0.645 176.953 176.300 0.013 0.000 1.147 66 D CA 1.110 55.116 54.000 0.010 0.000 0.757 66 D CB -1.076 39.728 40.800 0.007 0.000 1.091 66 D HN 0.481 nan 8.370 nan 0.000 0.429 67 G N -0.835 107.975 108.800 0.017 0.000 2.531 67 G HA2 0.696 4.652 3.960 -0.006 0.000 0.313 67 G HA3 0.696 4.652 3.960 -0.006 0.000 0.313 67 G C -0.231 174.685 174.900 0.026 0.000 1.238 67 G CA -0.834 44.279 45.100 0.021 0.000 0.994 67 G HN 0.172 nan 8.290 nan 0.000 0.493 68 L N 1.281 122.522 121.223 0.030 0.000 2.318 68 L HA 0.305 4.641 4.340 -0.006 0.000 0.277 68 L C -2.321 174.586 176.870 0.062 0.000 1.008 68 L CA -1.659 53.205 54.840 0.040 0.000 0.846 68 L CB 2.090 44.167 42.059 0.031 0.000 1.220 68 L HN 0.259 nan 8.230 nan 0.000 0.423 69 P HA 0.039 nan 4.420 nan 0.000 0.271 69 P C -0.641 176.776 177.300 0.194 0.000 1.220 69 P CA -0.254 62.941 63.100 0.158 0.000 0.768 69 P CB 0.491 32.362 31.700 0.286 0.000 0.848 70 N N 2.553 121.300 118.700 0.079 0.000 2.469 70 N HA 0.073 4.809 4.740 -0.006 0.000 0.239 70 N C -0.529 174.970 175.510 -0.019 0.000 1.053 70 N CA -0.062 53.014 53.050 0.043 0.000 0.937 70 N CB -0.070 38.402 38.487 -0.026 0.000 1.163 70 N HN 0.306 nan 8.380 nan 0.000 0.509 71 Y N 1.411 121.687 120.300 -0.039 0.000 2.485 71 Y HA 0.126 4.671 4.550 -0.008 0.000 0.260 71 Y C 1.815 177.686 175.900 -0.049 0.000 1.173 71 Y CA -0.030 58.044 58.100 -0.044 0.000 1.252 71 Y CB 0.568 39.008 38.460 -0.033 0.000 1.123 71 Y HN 0.541 nan 8.280 nan 0.000 0.524 72 Q N 0.775 120.606 119.800 0.052 0.000 2.259 72 Q HA 0.064 4.401 4.340 -0.006 0.000 0.201 72 Q C 0.793 176.773 176.000 -0.034 0.000 0.938 72 Q CA 0.471 56.285 55.803 0.017 0.000 0.872 72 Q CB 0.341 29.091 28.738 0.020 0.000 0.971 72 Q HN 0.184 nan 8.270 nan 0.000 0.494 73 R N 0.546 120.999 120.500 -0.079 0.000 2.340 73 R HA 0.412 4.748 4.340 -0.006 0.000 0.300 73 R C -1.070 175.103 176.300 -0.213 0.000 1.069 73 R CA -0.134 55.889 56.100 -0.127 0.000 0.984 73 R CB 0.296 30.511 30.300 -0.142 0.000 1.003 73 R HN 0.219 nan 8.270 nan 0.000 0.459 74 L N 4.376 125.489 121.223 -0.184 0.000 2.341 74 L HA 0.502 4.839 4.340 -0.006 0.000 0.267 74 L C -0.598 176.166 176.870 -0.177 0.000 1.009 74 L CA -1.023 53.687 54.840 -0.217 0.000 0.819 74 L CB 1.446 43.450 42.059 -0.090 0.000 1.323 74 L HN 0.529 nan 8.230 nan 0.000 0.425 75 F N -0.438 119.508 119.950 -0.007 0.000 2.291 75 F HA 0.269 4.793 4.527 -0.006 0.000 0.305 75 F C 0.982 176.780 175.800 -0.003 0.000 1.171 75 F CA -0.675 57.324 58.000 -0.002 0.000 1.090 75 F CB 0.427 39.429 39.000 0.003 0.000 1.436 75 F HN 0.269 nan 8.300 nan 0.000 0.509 76 S N 1.636 117.472 115.700 0.228 0.000 2.505 76 S HA 0.306 4.773 4.470 -0.006 0.000 0.276 76 S C -0.116 174.537 174.600 0.088 0.000 1.274 76 S CA -0.591 57.677 58.200 0.114 0.000 1.053 76 S CB -0.151 63.096 63.200 0.079 0.000 0.919 76 S HN 0.274 nan 8.310 nan 0.000 0.490 77 L N 4.006 125.260 121.223 0.051 0.000 2.416 77 L HA 0.289 4.625 4.340 -0.006 0.000 0.272 77 L C 0.784 177.670 176.870 0.027 0.000 1.161 77 L CA 0.083 54.934 54.840 0.019 0.000 0.845 77 L CB 0.262 42.314 42.059 -0.010 0.000 1.119 77 L HN 0.483 nan 8.230 nan 0.000 0.464 78 R N 2.387 122.903 120.500 0.025 0.000 2.246 78 R HA 0.405 4.741 4.340 -0.006 0.000 0.332 78 R C -1.069 175.301 176.300 0.116 0.000 0.974 78 R CA -0.482 55.657 56.100 0.064 0.000 0.837 78 R CB 1.498 31.841 30.300 0.073 0.000 1.145 78 R HN 0.333 nan 8.270 nan 0.000 0.467 79 V N 3.260 123.255 119.914 0.135 0.000 2.311 79 V HA 0.345 4.461 4.120 -0.006 0.000 0.275 79 V C 0.795 177.028 176.094 0.231 0.000 1.022 79 V CA -0.823 61.609 62.300 0.221 0.000 0.830 79 V CB 1.279 33.169 31.823 0.112 0.000 1.012 79 V HN 0.891 nan 8.190 nan 0.000 0.452 80 G N 3.142 112.101 108.800 0.265 0.000 2.503 80 G HA2 0.389 4.346 3.960 -0.006 0.000 0.257 80 G HA3 0.389 4.346 3.960 -0.006 0.000 0.257 80 G C 0.379 175.373 174.900 0.157 0.000 1.214 80 G CA -0.301 44.852 45.100 0.088 0.000 0.839 80 G HN 0.579 nan 8.290 nan 0.000 0.559 81 Q N -0.460 119.423 119.800 0.137 0.000 2.282 81 Q HA 0.118 4.454 4.340 -0.006 0.000 0.206 81 Q C 0.997 177.041 176.000 0.072 0.000 0.878 81 Q CA 0.330 56.256 55.803 0.206 0.000 0.944 81 Q CB 0.452 29.261 28.738 0.119 0.000 1.100 81 Q HN 0.741 nan 8.270 nan 0.000 0.509 82 T N -4.365 110.177 114.554 -0.020 0.000 2.843 82 T HA 0.493 4.839 4.350 -0.006 0.000 0.302 82 T C 0.986 175.580 174.700 -0.178 0.000 1.232 82 T CA -0.755 61.199 62.100 -0.243 0.000 1.009 82 T CB 0.783 69.535 68.868 -0.192 0.000 1.254 82 T HN -0.071 nan 8.240 nan 0.000 0.504 83 L N 0.563 121.625 121.223 -0.267 0.000 2.013 83 L HA -0.100 4.237 4.340 -0.006 0.000 0.212 83 L C 3.123 179.746 176.870 -0.410 0.000 1.073 83 L CA 2.087 56.711 54.840 -0.361 0.000 0.753 83 L CB -0.539 41.289 42.059 -0.384 0.000 0.890 83 L HN 0.813 nan 8.230 nan 0.000 0.432 84 R N 0.524 120.902 120.500 -0.203 0.000 2.083 84 R HA -0.238 4.099 4.340 -0.006 0.000 0.237 84 R C 2.129 178.390 176.300 -0.065 0.000 1.137 84 R CA 2.001 58.057 56.100 -0.073 0.000 0.951 84 R CB -0.250 30.009 30.300 -0.069 0.000 0.851 84 R HN 0.355 nan 8.270 nan 0.000 0.434 85 E N -0.004 120.139 120.200 -0.096 0.000 2.110 85 E HA -0.226 4.121 4.350 -0.006 0.000 0.193 85 E C 2.179 178.713 176.600 -0.111 0.000 0.988 85 E CA 1.566 57.927 56.400 -0.065 0.000 0.804 85 E CB 0.110 29.784 29.700 -0.044 0.000 0.745 85 E HN 0.515 nan 8.360 nan 0.000 0.458 86 Q N -0.672 118.965 119.800 -0.272 0.000 2.079 86 Q HA -0.147 4.189 4.340 -0.006 0.000 0.200 86 Q C 1.944 177.799 176.000 -0.241 0.000 0.974 86 Q CA 1.138 56.628 55.803 -0.522 0.000 0.840 86 Q CB -0.089 28.139 28.738 -0.850 0.000 0.898 86 Q HN 0.269 nan 8.270 nan 0.000 0.430 87 F N 1.268 121.171 119.950 -0.078 0.000 2.126 87 F HA -0.182 4.340 4.527 -0.008 0.000 0.299 87 F C 2.115 177.919 175.800 0.008 0.000 1.096 87 F CA 1.243 59.233 58.000 -0.018 0.000 1.255 87 F CB -0.497 38.456 39.000 -0.077 0.000 0.997 87 F HN 0.113 nan 8.300 nan 0.000 0.479 88 E N -0.278 120.020 120.200 0.163 0.000 2.106 88 E HA -0.137 4.209 4.350 -0.006 0.000 0.192 88 E C 2.393 179.061 176.600 0.112 0.000 0.984 88 E CA 0.972 57.441 56.400 0.116 0.000 0.806 88 E CB -0.249 29.490 29.700 0.064 0.000 0.750 88 E HN 0.306 nan 8.360 nan 0.000 0.458 89 A N 1.388 124.267 122.820 0.098 0.000 1.877 89 A HA -0.216 4.101 4.320 -0.006 0.000 0.216 89 A C 1.683 179.336 177.584 0.115 0.000 1.186 89 A CA 1.821 53.929 52.037 0.118 0.000 0.620 89 A CB -0.376 18.733 19.000 0.183 0.000 0.822 89 A HN 0.140 nan 8.150 nan 0.000 0.443 90 D N -0.428 120.049 120.400 0.129 0.000 2.144 90 D HA -0.097 4.539 4.640 -0.006 0.000 0.200 90 D C 1.818 178.199 176.300 0.136 0.000 0.978 90 D CA 0.912 54.938 54.000 0.044 0.000 0.833 90 D CB -0.445 40.376 40.800 0.035 0.000 0.961 90 D HN 0.295 nan 8.370 nan 0.000 0.470 91 L N 1.346 122.680 121.223 0.185 0.000 2.042 91 L HA -0.133 4.203 4.340 -0.006 0.000 0.210 91 L C 2.166 179.175 176.870 0.231 0.000 1.076 91 L CA 1.620 56.577 54.840 0.195 0.000 0.749 91 L CB -0.901 41.288 42.059 0.215 0.000 0.893 91 L HN -0.025 nan 8.230 nan 0.000 0.432 92 A N -0.123 122.810 122.820 0.189 0.000 1.933 92 A HA -0.172 4.145 4.320 -0.006 0.000 0.218 92 A C 2.190 179.865 177.584 0.151 0.000 1.175 92 A CA 1.890 54.031 52.037 0.174 0.000 0.628 92 A CB -0.925 18.137 19.000 0.103 0.000 0.814 92 A HN 0.656 nan 8.150 nan 0.000 0.444 93 I N -3.515 117.122 120.570 0.113 0.000 2.617 93 I HA -0.058 4.109 4.170 -0.006 0.000 0.256 93 I C 1.659 177.851 176.117 0.124 0.000 1.167 93 I CA 1.250 62.613 61.300 0.105 0.000 1.469 93 I CB -0.573 37.483 38.000 0.093 0.000 1.098 93 I HN 0.106 nan 8.210 nan 0.000 0.436 94 E N 1.202 121.474 120.200 0.119 0.000 2.106 94 E HA -0.176 4.170 4.350 -0.006 0.000 0.192 94 E C 2.054 178.643 176.600 -0.018 0.000 0.984 94 E CA 1.324 57.762 56.400 0.064 0.000 0.806 94 E CB -0.423 29.305 29.700 0.048 0.000 0.750 94 E HN 0.592 nan 8.360 nan 0.000 0.458 95 Y N 1.634 121.978 120.300 0.074 0.000 2.274 95 Y HA -0.126 4.421 4.550 -0.005 0.000 0.290 95 Y C 2.275 178.190 175.900 0.026 0.000 1.145 95 Y CA 1.106 59.232 58.100 0.043 0.000 1.203 95 Y CB -0.113 38.366 38.460 0.031 0.000 0.984 95 Y HN 0.111 nan 8.280 nan 0.000 0.533 96 E N -0.764 119.535 120.200 0.166 0.000 2.106 96 E HA -0.154 4.192 4.350 -0.006 0.000 0.192 96 E C 2.234 178.876 176.600 0.070 0.000 0.984 96 E CA 1.310 57.757 56.400 0.079 0.000 0.806 96 E CB -0.142 29.568 29.700 0.016 0.000 0.750 96 E HN 0.196 nan 8.360 nan 0.000 0.458 97 V N 0.963 120.926 119.914 0.081 0.000 2.295 97 V HA -0.273 3.844 4.120 -0.006 0.000 0.246 97 V C 2.186 178.308 176.094 0.047 0.000 1.049 97 V CA 1.345 63.686 62.300 0.067 0.000 1.024 97 V CB -0.436 31.428 31.823 0.068 0.000 0.648 97 V HN 0.220 nan 8.190 nan 0.000 0.447 98 L N -0.039 121.212 121.223 0.047 0.000 2.043 98 L HA -0.223 4.113 4.340 -0.006 0.000 0.212 98 L C 2.455 179.361 176.870 0.060 0.000 1.075 98 L CA 1.920 56.791 54.840 0.051 0.000 0.752 98 L CB -0.936 41.171 42.059 0.080 0.000 0.891 98 L HN 0.382 nan 8.230 nan 0.000 0.432 99 E N -1.221 119.023 120.200 0.075 0.000 2.153 99 E HA -0.233 4.113 4.350 -0.006 0.000 0.194 99 E C 2.355 178.974 176.600 0.032 0.000 0.988 99 E CA 0.846 57.277 56.400 0.051 0.000 0.811 99 E CB -0.030 29.696 29.700 0.043 0.000 0.746 99 E HN 0.347 nan 8.360 nan 0.000 0.466 100 R N 0.448 120.967 120.500 0.032 0.000 2.080 100 R HA -0.009 4.327 4.340 -0.006 0.000 0.222 100 R C 2.143 178.457 176.300 0.024 0.000 1.107 100 R CA 0.621 56.738 56.100 0.028 0.000 0.980 100 R CB 0.033 30.357 30.300 0.040 0.000 0.879 100 R HN 0.151 nan 8.270 nan 0.000 0.439 101 L N 0.480 121.715 121.223 0.021 0.000 2.341 101 L HA -0.006 4.331 4.340 -0.006 0.000 0.214 101 L C 2.255 179.129 176.870 0.007 0.000 1.115 101 L CA 0.808 55.653 54.840 0.009 0.000 0.820 101 L CB -0.153 41.903 42.059 -0.004 0.000 0.944 101 L HN 0.152 nan 8.230 nan 0.000 0.452 102 K N 0.451 120.859 120.400 0.014 0.000 1.985 102 K HA -0.141 4.175 4.320 -0.006 0.000 0.210 102 K C -0.370 176.237 176.600 0.010 0.000 1.047 102 K CA 1.680 57.975 56.287 0.013 0.000 0.932 102 K CB -1.001 31.512 32.500 0.022 0.000 0.716 102 K HN 0.241 nan 8.250 nan 0.000 0.439 103 P HA -0.092 nan 4.420 nan 0.000 0.221 103 P C 1.358 178.663 177.300 0.008 0.000 1.150 103 P CA 1.524 64.630 63.100 0.010 0.000 0.800 103 P CB -0.114 31.592 31.700 0.010 0.000 0.787 104 G N 0.884 109.689 108.800 0.009 0.000 2.446 104 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.217 104 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.217 104 G C 1.655 176.558 174.900 0.004 0.000 1.168 104 G CA 0.708 45.813 45.100 0.008 0.000 0.771 104 G HN 0.233 nan 8.290 nan 0.000 0.551 105 I N 0.394 120.964 120.570 0.001 0.000 2.127 105 I HA -0.205 3.961 4.170 -0.006 0.000 0.241 105 I C 2.812 178.929 176.117 0.000 0.000 1.075 105 I CA 0.793 62.092 61.300 -0.002 0.000 1.334 105 I CB -0.387 37.610 38.000 -0.006 0.000 1.040 105 I HN 0.039 nan 8.210 nan 0.000 0.405 106 V N 0.740 120.656 119.914 0.002 0.000 2.392 106 V HA -0.289 3.827 4.120 -0.006 0.000 0.249 106 V C 2.371 178.467 176.094 0.003 0.000 1.059 106 V CA 1.828 64.130 62.300 0.003 0.000 1.051 106 V CB -0.585 31.241 31.823 0.004 0.000 0.658 106 V HN 0.394 nan 8.190 nan 0.000 0.455 107 L N -0.402 120.824 121.223 0.004 0.000 2.017 107 L HA -0.204 4.133 4.340 -0.006 0.000 0.208 107 L C 2.521 179.394 176.870 0.004 0.000 1.073 107 L CA 2.264 57.107 54.840 0.005 0.000 0.745 107 L CB -0.509 41.554 42.059 0.007 0.000 0.894 107 L HN 0.355 nan 8.230 nan 0.000 0.432 108 C N 0.061 119.363 119.300 0.004 0.000 2.398 108 C HA -0.176 4.280 4.460 -0.006 0.000 0.276 108 C C 2.778 177.769 174.990 0.002 0.000 1.222 108 C CA 1.236 60.256 59.018 0.003 0.000 1.746 108 C CB -1.298 26.442 27.740 0.001 0.000 2.039 108 C HN 0.523 nan 8.230 nan 0.000 0.470 109 R N 0.648 121.149 120.500 0.001 0.000 2.115 109 R HA -0.121 4.215 4.340 -0.006 0.000 0.230 109 R C 2.016 178.318 176.300 0.002 0.000 1.111 109 R CA 1.167 57.268 56.100 0.001 0.000 0.976 109 R CB -0.422 29.879 30.300 0.001 0.000 0.870 109 R HN 0.646 nan 8.270 nan 0.000 0.445 110 E N 0.951 121.152 120.200 0.003 0.000 2.077 110 E HA -0.117 4.230 4.350 -0.006 0.000 0.193 110 E C 1.330 177.932 176.600 0.003 0.000 0.989 110 E CA 0.902 57.304 56.400 0.003 0.000 0.800 110 E CB 0.258 29.960 29.700 0.003 0.000 0.746 110 E HN 0.044 nan 8.360 nan 0.000 0.452 111 K N 0.601 121.003 120.400 0.004 0.000 2.555 111 K HA -0.064 4.252 4.320 -0.006 0.000 0.193 111 K C 0.060 176.662 176.600 0.003 0.000 1.032 111 K CA 0.451 56.740 56.287 0.004 0.000 1.004 111 K CB 0.002 32.505 32.500 0.005 0.000 0.804 111 K HN 0.262 nan 8.250 nan 0.000 0.496 112 Q N 0.298 120.099 119.800 0.003 0.000 2.494 112 Q HA -0.194 4.142 4.340 -0.006 0.000 0.266 112 Q C -0.460 175.542 176.000 0.002 0.000 1.053 112 Q CA 0.829 56.634 55.803 0.002 0.000 1.029 112 Q CB -1.811 26.928 28.738 0.002 0.000 1.423 112 Q HN 0.221 nan 8.270 nan 0.000 0.516 113 D N -0.416 119.985 120.400 0.002 0.000 2.557 113 D HA 0.474 5.110 4.640 -0.006 0.000 0.236 113 D C 0.896 177.197 176.300 0.001 0.000 1.154 113 D CA 0.502 54.504 54.000 0.002 0.000 0.985 113 D CB 0.443 41.245 40.800 0.003 0.000 1.010 113 D HN 0.271 nan 8.370 nan 0.000 0.516 114 A N 1.956 124.777 122.820 0.001 0.000 1.972 114 A HA -0.137 4.179 4.320 -0.006 0.000 0.219 114 A C 2.034 179.617 177.584 -0.001 0.000 1.169 114 A CA 1.561 53.597 52.037 -0.001 0.000 0.635 114 A CB -0.323 18.677 19.000 -0.000 0.000 0.810 114 A HN 0.486 nan 8.150 nan 0.000 0.446 115 T N -0.020 114.534 114.554 -0.000 0.000 2.777 115 T HA -0.100 4.247 4.350 -0.006 0.000 0.266 115 T C 2.189 176.887 174.700 -0.002 0.000 1.040 115 T CA 1.620 63.720 62.100 -0.001 0.000 1.141 115 T CB -0.360 68.509 68.868 0.001 0.000 0.868 115 T HN 0.460 nan 8.240 nan 0.000 0.444 116 S N 1.545 117.244 115.700 -0.001 0.000 2.399 116 S HA -0.006 4.460 4.470 -0.006 0.000 0.231 116 S C 2.588 177.184 174.600 -0.007 0.000 1.022 116 S CA 0.858 59.056 58.200 -0.003 0.000 0.983 116 S CB -0.561 62.639 63.200 0.000 0.000 0.803 116 S HN 0.603 nan 8.310 nan 0.000 0.480 117 A N 1.902 124.718 122.820 -0.006 0.000 1.902 117 A HA -0.107 4.209 4.320 -0.006 0.000 0.217 117 A C 2.178 179.754 177.584 -0.013 0.000 1.181 117 A CA 1.354 53.386 52.037 -0.008 0.000 0.623 117 A CB -0.421 18.576 19.000 -0.005 0.000 0.818 117 A HN 0.409 nan 8.150 nan 0.000 0.443 118 R N -1.238 119.255 120.500 -0.011 0.000 2.090 118 R HA -0.016 4.320 4.340 -0.006 0.000 0.228 118 R C 2.105 178.392 176.300 -0.021 0.000 1.110 118 R CA 1.108 57.200 56.100 -0.014 0.000 0.973 118 R CB -0.442 29.853 30.300 -0.008 0.000 0.869 118 R HN 0.505 nan 8.270 nan 0.000 0.440 119 L N 1.137 122.348 121.223 -0.020 0.000 2.012 119 L HA -0.146 4.190 4.340 -0.006 0.000 0.210 119 L C 1.746 178.585 176.870 -0.052 0.000 1.073 119 L CA 1.793 56.616 54.840 -0.028 0.000 0.748 119 L CB -0.413 41.635 42.059 -0.018 0.000 0.891 119 L HN 0.130 nan 8.230 nan 0.000 0.431 120 L N -0.885 120.311 121.223 -0.044 0.000 2.217 120 L HA -0.130 4.206 4.340 -0.006 0.000 0.211 120 L C 2.476 179.309 176.870 -0.062 0.000 1.107 120 L CA 1.004 55.809 54.840 -0.058 0.000 0.783 120 L CB -0.646 41.391 42.059 -0.036 0.000 0.919 120 L HN 0.360 nan 8.230 nan 0.000 0.442 121 E N 0.056 120.230 120.200 -0.044 0.000 2.077 121 E HA -0.273 4.074 4.350 -0.006 0.000 0.193 121 E C 2.241 178.809 176.600 -0.054 0.000 0.989 121 E CA 1.174 57.550 56.400 -0.040 0.000 0.800 121 E CB -0.013 29.672 29.700 -0.025 0.000 0.746 121 E HN 0.477 nan 8.360 nan 0.000 0.452 122 Q N 0.385 120.149 119.800 -0.059 0.000 2.050 122 Q HA -0.154 4.183 4.340 -0.006 0.000 0.202 122 Q C 2.153 178.079 176.000 -0.123 0.000 0.980 122 Q CA 1.260 57.023 55.803 -0.065 0.000 0.840 122 Q CB -0.022 28.691 28.738 -0.042 0.000 0.898 122 Q HN 0.293 nan 8.270 nan 0.000 0.424 123 I N -0.069 120.374 120.570 -0.211 0.000 2.226 123 I HA -0.280 3.887 4.170 -0.006 0.000 0.245 123 I C 2.126 178.106 176.117 -0.229 0.000 1.100 123 I CA 0.591 61.657 61.300 -0.391 0.000 1.374 123 I CB -0.245 37.474 38.000 -0.468 0.000 1.057 123 I HN 0.263 nan 8.210 nan 0.000 0.413 124 L N 1.177 122.318 121.223 -0.137 0.000 2.012 124 L HA -0.216 4.120 4.340 -0.006 0.000 0.210 124 L C 2.549 179.368 176.870 -0.085 0.000 1.073 124 L CA 2.274 57.060 54.840 -0.090 0.000 0.748 124 L CB -0.826 41.200 42.059 -0.055 0.000 0.891 124 L HN 0.216 nan 8.230 nan 0.000 0.431 125 A N -1.016 121.760 122.820 -0.073 0.000 1.902 125 A HA -0.219 4.098 4.320 -0.006 0.000 0.217 125 A C 2.033 179.571 177.584 -0.077 0.000 1.181 125 A CA 1.824 53.827 52.037 -0.056 0.000 0.623 125 A CB -0.835 18.144 19.000 -0.035 0.000 0.818 125 A HN 0.552 nan 8.150 nan 0.000 0.443 126 D N -0.007 120.336 120.400 -0.095 0.000 2.104 126 D HA -0.140 4.496 4.640 -0.006 0.000 0.194 126 D C 1.917 178.002 176.300 -0.359 0.000 0.994 126 D CA 1.460 55.379 54.000 -0.135 0.000 0.830 126 D CB -0.281 40.543 40.800 0.040 0.000 0.959 126 D HN 0.499 nan 8.370 nan 0.000 0.452 127 E N 0.993 121.036 120.200 -0.262 0.000 2.153 127 E HA -0.151 4.195 4.350 -0.006 0.000 0.194 127 E C 1.975 178.484 176.600 -0.152 0.000 0.988 127 E CA 0.571 56.824 56.400 -0.244 0.000 0.811 127 E CB -0.319 29.330 29.700 -0.085 0.000 0.746 127 E HN 0.539 nan 8.360 nan 0.000 0.466 128 E N 0.558 120.691 120.200 -0.110 0.000 2.110 128 E HA -0.111 4.236 4.350 -0.006 0.000 0.193 128 E C 2.025 178.610 176.600 -0.024 0.000 0.988 128 E CA 1.458 57.817 56.400 -0.068 0.000 0.804 128 E CB -0.177 29.497 29.700 -0.043 0.000 0.745 128 E HN 0.218 nan 8.360 nan 0.000 0.458 129 T N 0.290 114.829 114.554 -0.024 0.000 2.720 129 T HA -0.183 4.163 4.350 -0.006 0.000 0.268 129 T C 1.576 176.392 174.700 0.194 0.000 1.037 129 T CA 1.533 63.671 62.100 0.063 0.000 1.144 129 T CB -0.489 68.415 68.868 0.058 0.000 0.864 129 T HN 0.410 nan 8.240 nan 0.000 0.444 130 H N 0.667 119.793 119.070 0.092 0.000 2.321 130 H HA 0.027 4.578 4.556 -0.007 0.000 0.300 130 H C 2.353 177.780 175.328 0.165 0.000 1.087 130 H CA 1.075 57.218 56.048 0.158 0.000 1.319 130 H CB -0.269 29.585 29.762 0.153 0.000 1.379 130 H HN 0.239 nan 8.280 nan 0.000 0.501 131 I N 0.846 121.510 120.570 0.158 0.000 2.151 131 I HA -0.313 3.854 4.170 -0.006 0.000 0.243 131 I C 2.319 178.460 176.117 0.040 0.000 1.080 131 I CA 1.692 62.995 61.300 0.005 0.000 1.339 131 I CB -0.312 37.564 38.000 -0.207 0.000 1.039 131 I HN 0.299 nan 8.210 nan 0.000 0.409 132 D N 0.179 120.619 120.400 0.067 0.000 2.104 132 D HA -0.284 4.353 4.640 -0.006 0.000 0.194 132 D C 2.135 178.477 176.300 0.070 0.000 0.994 132 D CA 1.475 55.512 54.000 0.062 0.000 0.830 132 D CB -0.232 40.611 40.800 0.071 0.000 0.959 132 D HN 0.384 nan 8.370 nan 0.000 0.452 133 Y N 0.811 121.127 120.300 0.027 0.000 2.097 133 Y HA -0.184 4.365 4.550 -0.002 0.000 0.282 133 Y C 1.978 177.820 175.900 -0.098 0.000 1.152 133 Y CA 1.674 59.770 58.100 -0.007 0.000 1.136 133 Y CB -0.519 37.986 38.460 0.074 0.000 0.975 133 Y HN 0.034 nan 8.280 nan 0.000 0.498 134 L N 0.177 121.290 121.223 -0.184 0.000 2.012 134 L HA -0.226 4.110 4.340 -0.006 0.000 0.210 134 L C 2.405 179.059 176.870 -0.361 0.000 1.073 134 L CA 2.015 56.648 54.840 -0.345 0.000 0.748 134 L CB -0.652 41.431 42.059 0.040 0.000 0.891 134 L HN 0.252 nan 8.230 nan 0.000 0.431 135 E N -0.667 119.431 120.200 -0.169 0.000 2.204 135 E HA -0.148 4.198 4.350 -0.006 0.000 0.194 135 E C 2.089 178.569 176.600 -0.200 0.000 0.989 135 E CA 1.492 57.817 56.400 -0.125 0.000 0.824 135 E CB -0.042 29.644 29.700 -0.023 0.000 0.756 135 E HN 0.465 nan 8.360 nan 0.000 0.477 136 T N 1.077 115.481 114.554 -0.250 0.000 2.812 136 T HA -0.116 4.231 4.350 -0.006 0.000 0.264 136 T C 1.701 176.196 174.700 -0.341 0.000 1.042 136 T CA 0.729 62.689 62.100 -0.234 0.000 1.140 136 T CB -0.030 68.737 68.868 -0.168 0.000 0.870 136 T HN 0.048 nan 8.240 nan 0.000 0.445 137 Q N 1.213 120.652 119.800 -0.601 0.000 2.061 137 Q HA 0.036 4.372 4.340 -0.006 0.000 0.204 137 Q C 2.444 178.058 176.000 -0.643 0.000 0.984 137 Q CA 1.223 56.584 55.803 -0.737 0.000 0.846 137 Q CB -0.949 26.948 28.738 -1.400 0.000 0.902 137 Q HN 0.469 nan 8.270 nan 0.000 0.421 138 L N 0.443 121.359 121.223 -0.512 0.000 2.131 138 L HA -0.218 4.118 4.340 -0.006 0.000 0.210 138 L C 2.516 179.244 176.870 -0.237 0.000 1.092 138 L CA 1.169 55.823 54.840 -0.309 0.000 0.759 138 L CB -0.319 41.637 42.059 -0.172 0.000 0.903 138 L HN 0.244 nan 8.230 nan 0.000 0.435 139 Q N -0.384 119.293 119.800 -0.205 0.000 2.119 139 Q HA -0.149 4.187 4.340 -0.006 0.000 0.201 139 Q C 2.374 178.295 176.000 -0.131 0.000 0.972 139 Q CA 1.204 56.925 55.803 -0.136 0.000 0.847 139 Q CB -0.083 28.594 28.738 -0.101 0.000 0.903 139 Q HN 0.474 nan 8.270 nan 0.000 0.433 140 L N -0.108 121.019 121.223 -0.160 0.000 2.046 140 L HA -0.217 4.119 4.340 -0.006 0.000 0.208 140 L C 2.380 179.189 176.870 -0.102 0.000 1.077 140 L CA 1.101 55.894 54.840 -0.078 0.000 0.747 140 L CB -0.302 41.783 42.059 0.043 0.000 0.896 140 L HN 0.381 nan 8.230 nan 0.000 0.432 141 M N -0.694 118.703 119.600 -0.338 0.000 2.108 141 M HA -0.250 4.227 4.480 -0.006 0.000 0.261 141 M C 1.751 177.979 176.300 -0.120 0.000 1.066 141 M CA 1.615 56.736 55.300 -0.299 0.000 1.107 141 M CB -0.610 31.735 32.600 -0.425 0.000 1.356 141 M HN 0.231 nan 8.290 nan 0.000 0.406 142 D N 0.548 120.879 120.400 -0.115 0.000 2.144 142 D HA -0.113 4.524 4.640 -0.006 0.000 0.199 142 D C 1.922 178.199 176.300 -0.039 0.000 0.984 142 D CA 1.278 55.238 54.000 -0.068 0.000 0.834 142 D CB -0.192 40.569 40.800 -0.066 0.000 0.955 142 D HN 0.407 nan 8.370 nan 0.000 0.465 143 K N 0.098 120.479 120.400 -0.032 0.000 2.031 143 K HA 0.060 4.376 4.320 -0.006 0.000 0.205 143 K C 2.289 178.894 176.600 0.008 0.000 1.049 143 K CA 0.527 56.807 56.287 -0.011 0.000 0.939 143 K CB 0.074 32.569 32.500 -0.009 0.000 0.717 143 K HN 0.112 nan 8.250 nan 0.000 0.438 144 L N -0.167 121.074 121.223 0.031 0.000 2.209 144 L HA 0.111 4.447 4.340 -0.006 0.000 0.207 144 L C 0.806 177.701 176.870 0.042 0.000 1.094 144 L CA 0.314 55.185 54.840 0.051 0.000 0.790 144 L CB -0.437 41.687 42.059 0.107 0.000 0.932 144 L HN 0.358 nan 8.230 nan 0.000 0.447 145 G N 0.190 109.008 108.800 0.031 0.000 2.712 145 G HA2 -0.177 3.780 3.960 -0.006 0.000 0.686 145 G HA3 -0.177 3.780 3.960 -0.006 0.000 0.686 145 G C -0.307 174.620 174.900 0.045 0.000 1.181 145 G CA -0.333 44.780 45.100 0.021 0.000 0.762 145 G HN 0.036 nan 8.290 nan 0.000 0.641 146 D N 0.648 121.057 120.400 0.015 0.000 2.106 146 D HA -0.145 4.491 4.640 -0.006 0.000 0.191 146 D C 2.807 179.144 176.300 0.062 0.000 0.997 146 D CA 2.666 56.678 54.000 0.020 0.000 0.834 146 D CB -0.463 40.324 40.800 -0.022 0.000 0.956 146 D HN 0.993 nan 8.370 nan 0.000 0.448 147 A N 0.642 123.489 122.820 0.044 0.000 1.858 147 A HA -0.158 4.159 4.320 -0.006 0.000 0.216 147 A C 2.169 179.792 177.584 0.066 0.000 1.190 147 A CA 1.149 53.219 52.037 0.054 0.000 0.617 147 A CB -0.848 18.174 19.000 0.036 0.000 0.827 147 A HN 0.221 nan 8.150 nan 0.000 0.443 148 L N -1.619 119.641 121.223 0.061 0.000 2.083 148 L HA -0.135 4.201 4.340 -0.006 0.000 0.209 148 L C 2.267 179.167 176.870 0.050 0.000 1.083 148 L CA 2.134 57.004 54.840 0.049 0.000 0.752 148 L CB -1.095 40.990 42.059 0.042 0.000 0.899 148 L HN 0.581 nan 8.230 nan 0.000 0.433 149 Y N -0.175 120.113 120.300 -0.020 0.000 2.163 149 Y HA -0.177 4.369 4.550 -0.006 0.000 0.288 149 Y C 2.377 178.254 175.900 -0.038 0.000 1.136 149 Y CA 1.849 59.930 58.100 -0.031 0.000 1.147 149 Y CB -0.356 38.078 38.460 -0.044 0.000 0.987 149 Y HN 0.179 nan 8.280 nan 0.000 0.509 150 A N 0.588 123.440 122.820 0.054 0.000 1.972 150 A HA -0.119 4.197 4.320 -0.006 0.000 0.219 150 A C 2.314 179.921 177.584 0.037 0.000 1.169 150 A CA 1.635 53.632 52.037 -0.067 0.000 0.635 150 A CB -1.432 17.538 19.000 -0.051 0.000 0.810 150 A HN 0.615 nan 8.150 nan 0.000 0.446 151 A N -0.960 121.883 122.820 0.039 0.000 2.121 151 A HA -0.092 4.225 4.320 -0.006 0.000 0.218 151 A C 1.764 179.341 177.584 -0.012 0.000 1.154 151 A CA 1.312 53.379 52.037 0.050 0.000 0.679 151 A CB -0.252 18.769 19.000 0.035 0.000 0.795 151 A HN 0.498 nan 8.150 nan 0.000 0.458 152 Q N -1.264 118.462 119.800 -0.124 0.000 2.403 152 Q HA 0.076 4.412 4.340 -0.006 0.000 0.203 152 Q C 1.091 177.013 176.000 -0.130 0.000 0.932 152 Q CA 0.452 56.162 55.803 -0.155 0.000 0.945 152 Q CB -0.521 28.068 28.738 -0.249 0.000 1.045 152 Q HN 0.694 nan 8.270 nan 0.000 0.511 153 C N 0.344 119.612 119.300 -0.054 0.000 3.183 153 C HA 0.308 4.764 4.460 -0.006 0.000 0.285 153 C C 1.074 176.188 174.990 0.207 0.000 1.313 153 C CA -0.676 58.380 59.018 0.062 0.000 1.711 153 C CB -0.399 27.363 27.740 0.036 0.000 2.135 153 C HN 0.258 nan 8.230 nan 0.000 0.651 154 V N -0.143 119.869 119.914 0.164 0.000 2.994 154 V HA 0.856 4.972 4.120 -0.006 0.000 0.318 154 V C 0.124 176.254 176.094 0.060 0.000 1.085 154 V CA -0.339 62.034 62.300 0.122 0.000 0.998 154 V CB 1.474 33.355 31.823 0.096 0.000 1.063 154 V HN 0.261 nan 8.190 nan 0.000 0.447 155 S N 2.597 118.321 115.700 0.039 0.000 2.686 155 S HA 0.647 5.113 4.470 -0.006 0.000 0.270 155 S C -0.140 174.470 174.600 0.016 0.000 1.194 155 S CA -0.920 57.294 58.200 0.024 0.000 0.990 155 S CB 0.618 63.830 63.200 0.019 0.000 1.029 155 S HN 0.845 nan 8.310 nan 0.000 0.560 156 R N 1.426 121.933 120.500 0.011 0.000 2.337 156 R HA 0.500 4.837 4.340 -0.006 0.000 0.319 156 R C -2.469 173.835 176.300 0.005 0.000 0.954 156 R CA -1.452 54.652 56.100 0.007 0.000 0.840 156 R CB 0.711 31.015 30.300 0.007 0.000 1.164 156 R HN 0.580 nan 8.270 nan 0.000 0.472 157 P HA 0.328 nan 4.420 nan 0.000 0.276 157 P C -2.672 174.627 177.300 -0.000 0.000 1.244 157 P CA -1.788 61.312 63.100 0.001 0.000 0.801 157 P CB 0.171 31.870 31.700 -0.001 0.000 1.006 158 P HA 0.212 nan 4.420 nan 0.000 0.269 158 P C 0.317 177.607 177.300 -0.017 0.000 1.215 158 P CA 0.153 63.247 63.100 -0.010 0.000 0.780 158 P CB 0.384 32.071 31.700 -0.023 0.000 0.898 159 G N -0.029 108.760 108.800 -0.020 0.000 3.008 159 G HA2 0.674 4.630 3.960 -0.006 0.000 0.181 159 G HA3 0.674 4.630 3.960 -0.006 0.000 0.181 159 G C -0.762 174.118 174.900 -0.033 0.000 1.309 159 G CA -0.363 44.725 45.100 -0.020 0.000 1.009 159 G HN 0.659 nan 8.290 nan 0.000 0.584 160 S N -2.195 113.489 115.700 -0.027 0.000 2.688 160 S HA 0.754 5.220 4.470 -0.006 0.000 0.275 160 S C 0.257 174.839 174.600 -0.029 0.000 1.175 160 S CA 0.174 58.355 58.200 -0.032 0.000 0.818 160 S CB 0.868 64.052 63.200 -0.027 0.000 1.157 160 S HN 1.900 nan 8.310 nan 0.000 0.482 161 A N 0.000 122.798 122.820 -0.036 0.000 2.254 161 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 161 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 161 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486