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 3bdd_1_B DATA FIRST_RESID 2 DATA SEQUENCE QEXEDLLYRL KVADETISNL FEKQLGISLT RYSILQTLLK DAPLHQLALQ DATA SEQUENCE ERLQIDRAAV TRHLKLLEES GYIIRKXXXX XXXEVLVWPT EQAREALITN DATA SEQUENCE PSAHHQAIKT SXNQILTVEE SEQFLATLDK LLIGLQNLPI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.005 176.000 0.009 0.000 1.003 2 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 2 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 6 D N 1.258 121.695 120.400 0.063 0.000 2.144 6 D HA -0.058 4.582 4.640 -0.001 0.000 0.200 6 D C 2.266 178.628 176.300 0.103 0.000 0.978 6 D CA 1.373 55.429 54.000 0.092 0.000 0.833 6 D CB -0.038 40.797 40.800 0.059 0.000 0.961 6 D HN 0.233 nan 8.370 nan 0.000 0.470 7 L N -0.185 121.076 121.223 0.064 0.000 2.046 7 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 7 L C 2.210 179.106 176.870 0.043 0.000 1.077 7 L CA 1.056 55.923 54.840 0.046 0.000 0.747 7 L CB -0.165 41.907 42.059 0.022 0.000 0.896 7 L HN 0.119 nan 8.230 nan 0.000 0.432 8 L N -1.473 119.780 121.223 0.050 0.000 2.046 8 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 8 L C 2.526 179.431 176.870 0.058 0.000 1.077 8 L CA 1.395 56.261 54.840 0.043 0.000 0.747 8 L CB -0.774 41.314 42.059 0.047 0.000 0.896 8 L HN 0.324 nan 8.230 nan 0.000 0.432 9 Y N 0.981 121.284 120.300 0.006 0.000 2.200 9 Y HA -0.193 4.357 4.550 0.000 0.000 0.290 9 Y C 2.759 178.668 175.900 0.015 0.000 1.137 9 Y CA 1.382 59.487 58.100 0.009 0.000 1.163 9 Y CB -0.129 38.336 38.460 0.008 0.000 0.988 9 Y HN -0.041 nan 8.280 nan 0.000 0.518 10 R N -0.623 119.874 120.500 -0.005 0.000 2.105 10 R HA -0.178 4.161 4.340 -0.001 0.000 0.239 10 R C 2.083 178.329 176.300 -0.091 0.000 1.135 10 R CA 1.454 57.523 56.100 -0.051 0.000 0.967 10 R CB -0.633 29.690 30.300 0.038 0.000 0.861 10 R HN 0.335 nan 8.270 nan 0.000 0.442 11 L N 1.592 122.779 121.223 -0.060 0.000 2.093 11 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 11 L C 2.128 178.942 176.870 -0.093 0.000 1.085 11 L CA 1.821 56.638 54.840 -0.040 0.000 0.755 11 L CB -0.414 41.635 42.059 -0.017 0.000 0.904 11 L HN 0.001 nan 8.230 nan 0.000 0.435 12 K N -0.982 119.311 120.400 -0.179 0.000 2.025 12 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 12 K C 1.882 178.336 176.600 -0.244 0.000 1.049 12 K CA 1.775 57.934 56.287 -0.212 0.000 0.933 12 K CB -0.074 32.259 32.500 -0.278 0.000 0.714 12 K HN 0.297 nan 8.250 nan 0.000 0.438 13 V N 1.414 121.107 119.914 -0.369 0.000 2.343 13 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 13 V C 2.477 178.499 176.094 -0.120 0.000 1.051 13 V CA 1.902 64.050 62.300 -0.254 0.000 1.036 13 V CB -0.722 30.944 31.823 -0.262 0.000 0.654 13 V HN 0.448 nan 8.190 nan 0.000 0.451 14 A N 0.269 123.032 122.820 -0.094 0.000 1.877 14 A HA -0.305 4.014 4.320 -0.001 0.000 0.216 14 A C 2.084 179.648 177.584 -0.033 0.000 1.186 14 A CA 2.202 54.214 52.037 -0.042 0.000 0.620 14 A CB -0.747 18.248 19.000 -0.009 0.000 0.822 14 A HN 0.570 nan 8.150 nan 0.000 0.443 15 D N -0.617 119.759 120.400 -0.040 0.000 2.123 15 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 15 D C 2.086 178.368 176.300 -0.031 0.000 0.992 15 D CA 1.669 55.650 54.000 -0.033 0.000 0.833 15 D CB -0.181 40.597 40.800 -0.036 0.000 0.954 15 D HN 0.341 nan 8.370 nan 0.000 0.455 16 E N -1.193 118.983 120.200 -0.039 0.000 2.110 16 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 16 E C 2.098 178.693 176.600 -0.008 0.000 0.988 16 E CA 1.783 58.169 56.400 -0.023 0.000 0.804 16 E CB -0.819 28.861 29.700 -0.033 0.000 0.745 16 E HN 0.561 nan 8.360 nan 0.000 0.458 17 T N 0.566 115.112 114.554 -0.014 0.000 2.737 17 T HA 0.037 4.387 4.350 -0.001 0.000 0.265 17 T C 1.973 176.680 174.700 0.012 0.000 1.038 17 T CA 1.375 63.475 62.100 -0.001 0.000 1.144 17 T CB -0.329 68.535 68.868 -0.007 0.000 0.866 17 T HN 0.301 nan 8.240 nan 0.000 0.434 18 I N 2.044 122.617 120.570 0.006 0.000 2.127 18 I HA -0.238 3.931 4.170 -0.001 0.000 0.241 18 I C 2.901 179.049 176.117 0.052 0.000 1.075 18 I CA 1.620 62.932 61.300 0.020 0.000 1.334 18 I CB -0.501 37.494 38.000 -0.009 0.000 1.040 18 I HN 0.341 nan 8.210 nan 0.000 0.405 19 S N 1.146 116.859 115.700 0.022 0.000 2.370 19 S HA -0.196 4.274 4.470 -0.001 0.000 0.226 19 S C 1.799 176.454 174.600 0.091 0.000 1.033 19 S CA 1.557 59.778 58.200 0.035 0.000 1.011 19 S CB -0.635 62.568 63.200 0.004 0.000 0.852 19 S HN 0.392 nan 8.310 nan 0.000 0.457 20 N N 2.044 120.782 118.700 0.064 0.000 2.106 20 N HA 0.067 4.806 4.740 -0.001 0.000 0.188 20 N C 1.556 177.110 175.510 0.073 0.000 1.029 20 N CA 1.109 54.197 53.050 0.063 0.000 0.848 20 N CB -0.901 37.611 38.487 0.040 0.000 1.007 20 N HN 0.253 nan 8.380 nan 0.000 0.423 21 L N 0.112 121.376 121.223 0.067 0.000 2.042 21 L HA -0.094 4.246 4.340 -0.001 0.000 0.210 21 L C 2.082 178.987 176.870 0.058 0.000 1.076 21 L CA 1.232 56.103 54.840 0.053 0.000 0.749 21 L CB -1.111 40.972 42.059 0.039 0.000 0.893 21 L HN 0.105 nan 8.230 nan 0.000 0.432 22 F N 0.512 120.434 119.950 -0.048 0.000 2.075 22 F HA -0.241 4.285 4.527 -0.001 0.000 0.297 22 F C 2.664 178.425 175.800 -0.065 0.000 1.113 22 F CA 1.969 59.918 58.000 -0.086 0.000 1.218 22 F CB -0.114 38.819 39.000 -0.112 0.000 0.984 22 F HN 0.206 nan 8.300 nan 0.000 0.472 23 E N 0.013 120.334 120.200 0.202 0.000 2.150 23 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 23 E C 2.112 178.742 176.600 0.049 0.000 0.985 23 E CA 1.186 57.664 56.400 0.131 0.000 0.814 23 E CB -0.029 29.760 29.700 0.148 0.000 0.752 23 E HN 0.415 nan 8.360 nan 0.000 0.466 24 K N -0.199 120.225 120.400 0.040 0.000 2.103 24 K HA -0.101 4.219 4.320 -0.001 0.000 0.204 24 K C 2.284 178.913 176.600 0.048 0.000 1.052 24 K CA 0.959 57.270 56.287 0.039 0.000 0.945 24 K CB 0.075 32.598 32.500 0.037 0.000 0.722 24 K HN 0.120 nan 8.250 nan 0.000 0.443 25 Q N -0.099 119.702 119.800 0.003 0.000 2.163 25 Q HA 0.026 4.365 4.340 -0.001 0.000 0.198 25 Q C 1.740 177.771 176.000 0.052 0.000 0.954 25 Q CA 0.814 56.654 55.803 0.061 0.000 0.851 25 Q CB 0.353 29.043 28.738 -0.080 0.000 0.928 25 Q HN 0.235 nan 8.270 nan 0.000 0.459 26 L N -1.314 119.773 121.223 -0.226 0.000 2.616 26 L HA 0.248 4.587 4.340 -0.001 0.000 0.229 26 L C 1.221 177.990 176.870 -0.167 0.000 1.110 26 L CA 0.974 55.583 54.840 -0.385 0.000 0.884 26 L CB -0.497 41.048 42.059 -0.857 0.000 1.115 26 L HN 0.338 nan 8.230 nan 0.000 0.481 27 G N 1.303 110.109 108.800 0.009 0.000 2.189 27 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.267 27 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.267 27 G C 0.394 175.360 174.900 0.109 0.000 0.975 27 G CA 0.586 45.745 45.100 0.099 0.000 0.644 27 G HN 0.362 nan 8.290 nan 0.000 0.537 28 I N 0.893 121.520 120.570 0.094 0.000 2.647 28 I HA 0.448 4.617 4.170 -0.001 0.000 0.295 28 I C 0.791 177.065 176.117 0.262 0.000 1.078 28 I CA -0.612 60.786 61.300 0.164 0.000 1.048 28 I CB 2.192 40.276 38.000 0.141 0.000 1.239 28 I HN 0.259 nan 8.210 nan 0.000 0.421 29 S N 4.265 120.100 115.700 0.225 0.000 2.584 29 S HA 0.101 4.570 4.470 -0.001 0.000 0.270 29 S C 0.899 175.603 174.600 0.173 0.000 1.346 29 S CA -0.491 57.836 58.200 0.211 0.000 1.018 29 S CB 1.077 64.368 63.200 0.152 0.000 0.899 29 S HN 0.625 nan 8.310 nan 0.000 0.542 30 L N 2.559 123.744 121.223 -0.064 0.000 2.042 30 L HA -0.065 4.274 4.340 -0.001 0.000 0.210 30 L C 2.541 179.260 176.870 -0.251 0.000 1.076 30 L CA 2.411 56.928 54.840 -0.540 0.000 0.749 30 L CB -1.605 40.057 42.059 -0.662 0.000 0.893 30 L HN 0.994 nan 8.230 nan 0.000 0.432 31 T N -0.671 113.786 114.554 -0.161 0.000 2.701 31 T HA -0.162 4.188 4.350 -0.001 0.000 0.263 31 T C 1.989 176.559 174.700 -0.217 0.000 1.040 31 T CA 1.566 63.530 62.100 -0.226 0.000 1.147 31 T CB -0.211 68.445 68.868 -0.354 0.000 0.865 31 T HN 0.335 nan 8.240 nan 0.000 0.426 32 R N -0.375 120.056 120.500 -0.115 0.000 2.120 32 R HA -0.059 4.281 4.340 -0.001 0.000 0.234 32 R C 2.259 178.553 176.300 -0.011 0.000 1.123 32 R CA 1.123 57.201 56.100 -0.036 0.000 0.975 32 R CB -0.392 29.959 30.300 0.085 0.000 0.866 32 R HN 0.449 nan 8.270 nan 0.000 0.446 33 Y N 1.079 121.341 120.300 -0.064 0.000 2.200 33 Y HA -0.189 4.361 4.550 -0.001 0.000 0.290 33 Y C 2.339 178.195 175.900 -0.072 0.000 1.137 33 Y CA 1.641 59.720 58.100 -0.035 0.000 1.163 33 Y CB 0.063 38.619 38.460 0.160 0.000 0.988 33 Y HN -0.060 nan 8.280 nan 0.000 0.518 34 S N 0.318 116.050 115.700 0.054 0.000 2.383 34 S HA -0.160 4.309 4.470 -0.001 0.000 0.227 34 S C 2.015 176.564 174.600 -0.085 0.000 1.026 34 S CA 1.462 59.648 58.200 -0.023 0.000 0.981 34 S CB -0.417 62.748 63.200 -0.058 0.000 0.818 34 S HN 0.447 nan 8.310 nan 0.000 0.472 35 I N 1.495 122.001 120.570 -0.106 0.000 2.127 35 I HA -0.217 3.952 4.170 -0.001 0.000 0.241 35 I C 2.070 178.124 176.117 -0.105 0.000 1.075 35 I CA 1.273 62.513 61.300 -0.100 0.000 1.334 35 I CB -0.416 37.531 38.000 -0.089 0.000 1.040 35 I HN 0.247 nan 8.210 nan 0.000 0.405 36 L N -0.129 121.003 121.223 -0.151 0.000 2.083 36 L HA -0.241 4.099 4.340 -0.001 0.000 0.209 36 L C 2.652 179.405 176.870 -0.195 0.000 1.083 36 L CA 1.362 56.090 54.840 -0.187 0.000 0.752 36 L CB -0.660 41.216 42.059 -0.306 0.000 0.899 36 L HN 0.328 nan 8.230 nan 0.000 0.433 37 Q N -0.557 119.106 119.800 -0.228 0.000 2.084 37 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 37 Q C 2.211 178.156 176.000 -0.091 0.000 0.978 37 Q CA 2.096 57.805 55.803 -0.158 0.000 0.844 37 Q CB -0.216 28.460 28.738 -0.102 0.000 0.898 37 Q HN 0.523 nan 8.270 nan 0.000 0.426 38 T N 1.428 115.932 114.554 -0.083 0.000 2.737 38 T HA -0.101 4.249 4.350 -0.001 0.000 0.265 38 T C 1.934 176.593 174.700 -0.069 0.000 1.038 38 T CA 0.867 62.928 62.100 -0.066 0.000 1.144 38 T CB -0.212 68.617 68.868 -0.065 0.000 0.866 38 T HN 0.153 nan 8.240 nan 0.000 0.434 39 L N 0.414 121.592 121.223 -0.074 0.000 2.017 39 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 39 L C 2.493 179.337 176.870 -0.044 0.000 1.073 39 L CA 1.164 55.965 54.840 -0.065 0.000 0.745 39 L CB -0.625 41.407 42.059 -0.045 0.000 0.894 39 L HN 0.223 nan 8.230 nan 0.000 0.432 40 L N -0.314 120.880 121.223 -0.047 0.000 2.191 40 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 40 L C 2.637 179.492 176.870 -0.026 0.000 1.103 40 L CA 1.229 56.050 54.840 -0.031 0.000 0.769 40 L CB -0.417 41.611 42.059 -0.053 0.000 0.908 40 L HN 0.277 nan 8.230 nan 0.000 0.438 41 K N 0.375 120.754 120.400 -0.036 0.000 2.020 41 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 41 K C -0.187 176.397 176.600 -0.027 0.000 1.038 41 K CA 1.430 57.701 56.287 -0.027 0.000 0.947 41 K CB 0.292 32.775 32.500 -0.029 0.000 0.744 41 K HN 0.287 nan 8.250 nan 0.000 0.442 42 D N 0.264 120.639 120.400 -0.041 0.000 2.400 42 D HA 0.370 5.010 4.640 -0.001 0.000 0.272 42 D C -1.243 175.006 176.300 -0.085 0.000 1.220 42 D CA -0.578 53.392 54.000 -0.051 0.000 0.897 42 D CB 1.306 42.078 40.800 -0.046 0.000 1.134 42 D HN 0.266 nan 8.370 nan 0.000 0.507 43 A N 2.235 125.002 122.820 -0.089 0.000 2.350 43 A HA 0.875 5.195 4.320 -0.001 0.000 0.318 43 A C -2.388 175.084 177.584 -0.187 0.000 1.132 43 A CA -1.262 50.674 52.037 -0.169 0.000 0.811 43 A CB 0.821 19.745 19.000 -0.128 0.000 1.313 43 A HN 0.416 nan 8.150 nan 0.000 0.454 44 P HA 0.627 nan 4.420 nan 0.000 0.281 44 P C -1.228 175.739 177.300 -0.555 0.000 1.249 44 P CA -0.194 62.447 63.100 -0.765 0.000 0.810 44 P CB 0.891 31.741 31.700 -1.418 0.000 1.008 45 L N 1.276 122.179 121.223 -0.533 0.000 2.354 45 L HA 0.408 4.747 4.340 -0.001 0.000 0.264 45 L C 0.564 177.193 176.870 -0.403 0.000 1.008 45 L CA -1.118 53.488 54.840 -0.391 0.000 0.819 45 L CB 1.720 43.652 42.059 -0.212 0.000 1.339 45 L HN 0.427 nan 8.230 nan 0.000 0.420 46 H N 1.210 120.189 119.070 -0.153 0.000 2.551 46 H HA 0.036 4.591 4.556 -0.001 0.000 0.358 46 H C 0.279 175.561 175.328 -0.078 0.000 1.151 46 H CA -0.127 55.856 56.048 -0.109 0.000 1.374 46 H CB 1.583 31.300 29.762 -0.075 0.000 1.473 46 H HN 0.662 nan 8.280 nan 0.000 0.574 47 Q N 1.891 121.735 119.800 0.073 0.000 2.291 47 Q HA -0.112 4.227 4.340 -0.001 0.000 0.205 47 Q C 1.658 177.680 176.000 0.036 0.000 0.970 47 Q CA 1.268 57.093 55.803 0.037 0.000 0.876 47 Q CB -0.146 28.614 28.738 0.038 0.000 0.935 47 Q HN 0.601 nan 8.270 nan 0.000 0.455 48 L N -0.583 120.666 121.223 0.044 0.000 2.046 48 L HA 0.093 4.432 4.340 -0.001 0.000 0.208 48 L C 2.503 179.384 176.870 0.019 0.000 1.077 48 L CA 2.000 56.852 54.840 0.019 0.000 0.747 48 L CB -1.155 40.900 42.059 -0.008 0.000 0.896 48 L HN 0.127 nan 8.230 nan 0.000 0.432 49 A N -0.183 122.661 122.820 0.039 0.000 1.972 49 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 49 A C 2.283 179.866 177.584 -0.002 0.000 1.169 49 A CA 1.872 53.922 52.037 0.022 0.000 0.635 49 A CB -0.919 18.105 19.000 0.039 0.000 0.810 49 A HN 0.465 nan 8.150 nan 0.000 0.446 50 L N -0.331 120.889 121.223 -0.005 0.000 2.093 50 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 50 L C 2.530 179.393 176.870 -0.011 0.000 1.085 50 L CA 1.932 56.761 54.840 -0.019 0.000 0.755 50 L CB -0.576 41.471 42.059 -0.020 0.000 0.904 50 L HN 0.480 nan 8.230 nan 0.000 0.435 51 Q N -0.790 119.011 119.800 0.002 0.000 2.050 51 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 51 Q C 2.059 178.057 176.000 -0.003 0.000 0.980 51 Q CA 1.998 57.804 55.803 0.006 0.000 0.840 51 Q CB -0.133 28.612 28.738 0.013 0.000 0.898 51 Q HN 0.587 nan 8.270 nan 0.000 0.424 52 E N 0.033 120.230 120.200 -0.005 0.000 2.017 52 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 52 E C 2.397 178.989 176.600 -0.015 0.000 0.997 52 E CA 1.514 57.909 56.400 -0.009 0.000 0.804 52 E CB -0.214 29.481 29.700 -0.008 0.000 0.757 52 E HN 0.343 nan 8.360 nan 0.000 0.448 53 R N 0.682 121.171 120.500 -0.019 0.000 2.096 53 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 53 R C 2.089 178.370 176.300 -0.031 0.000 1.127 53 R CA 1.613 57.698 56.100 -0.025 0.000 0.968 53 R CB -1.158 29.124 30.300 -0.030 0.000 0.861 53 R HN 0.044 nan 8.270 nan 0.000 0.440 54 L N -0.036 121.166 121.223 -0.034 0.000 2.554 54 L HA 0.207 4.547 4.340 -0.001 0.000 0.225 54 L C 0.339 177.188 176.870 -0.035 0.000 1.104 54 L CA 0.509 55.322 54.840 -0.045 0.000 0.866 54 L CB 0.159 42.177 42.059 -0.069 0.000 1.047 54 L HN 0.539 nan 8.230 nan 0.000 0.468 55 Q N 0.853 120.641 119.800 -0.021 0.000 2.456 55 Q HA -0.164 4.175 4.340 -0.001 0.000 0.325 55 Q C -0.719 175.280 176.000 -0.002 0.000 1.453 55 Q CA 0.620 56.416 55.803 -0.012 0.000 0.848 55 Q CB -1.760 26.969 28.738 -0.015 0.000 1.123 55 Q HN 0.599 nan 8.270 nan 0.000 0.374 56 I N -2.914 117.662 120.570 0.009 0.000 2.913 56 I HA 0.536 4.705 4.170 -0.001 0.000 0.302 56 I C 0.100 176.236 176.117 0.033 0.000 1.246 56 I CA -1.484 59.835 61.300 0.031 0.000 1.010 56 I CB 1.753 39.791 38.000 0.062 0.000 1.259 56 I HN 0.037 nan 8.210 nan 0.000 0.434 57 D N 3.505 123.925 120.400 0.034 0.000 2.371 57 D HA 0.182 4.822 4.640 -0.001 0.000 0.242 57 D C 1.246 177.565 176.300 0.032 0.000 1.218 57 D CA -0.001 54.014 54.000 0.026 0.000 0.945 57 D CB 0.840 41.651 40.800 0.018 0.000 1.137 57 D HN 0.828 nan 8.370 nan 0.000 0.464 58 R N 0.852 121.365 120.500 0.022 0.000 2.083 58 R HA -0.050 4.289 4.340 -0.001 0.000 0.237 58 R C 2.479 178.792 176.300 0.022 0.000 1.137 58 R CA 2.503 58.617 56.100 0.023 0.000 0.951 58 R CB -1.831 28.478 30.300 0.015 0.000 0.851 58 R HN 0.727 nan 8.270 nan 0.000 0.434 59 A N 0.590 123.418 122.820 0.013 0.000 1.933 59 A HA 0.235 4.554 4.320 -0.001 0.000 0.218 59 A C 2.801 180.379 177.584 -0.010 0.000 1.175 59 A CA 1.969 54.008 52.037 0.002 0.000 0.628 59 A CB -0.753 18.246 19.000 -0.002 0.000 0.814 59 A HN 0.959 nan 8.150 nan 0.000 0.444 60 A N -0.636 122.186 122.820 0.004 0.000 1.872 60 A HA 0.056 4.376 4.320 -0.001 0.000 0.214 60 A C 2.211 179.821 177.584 0.044 0.000 1.187 60 A CA 1.601 53.631 52.037 -0.012 0.000 0.614 60 A CB -0.947 18.089 19.000 0.061 0.000 0.826 60 A HN 0.367 nan 8.150 nan 0.000 0.442 61 V N 0.071 120.062 119.914 0.128 0.000 2.332 61 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 61 V C 2.744 178.903 176.094 0.108 0.000 1.055 61 V CA 2.515 64.914 62.300 0.165 0.000 1.038 61 V CB -1.322 30.559 31.823 0.097 0.000 0.651 61 V HN 0.612 nan 8.190 nan 0.000 0.450 62 T N -0.482 114.104 114.554 0.053 0.000 2.759 62 T HA -0.259 4.090 4.350 -0.001 0.000 0.269 62 T C 2.033 176.744 174.700 0.019 0.000 1.042 62 T CA 1.904 64.025 62.100 0.036 0.000 1.140 62 T CB -0.268 68.613 68.868 0.021 0.000 0.864 62 T HN 0.435 nan 8.240 nan 0.000 0.455 63 R N -0.110 120.371 120.500 -0.032 0.000 2.075 63 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 63 R C 2.398 178.654 176.300 -0.073 0.000 1.126 63 R CA 1.265 57.314 56.100 -0.085 0.000 0.963 63 R CB -0.212 29.987 30.300 -0.168 0.000 0.858 63 R HN 0.488 nan 8.270 nan 0.000 0.435 64 H N 0.502 119.590 119.070 0.030 0.000 2.293 64 H HA -0.123 4.433 4.556 -0.001 0.000 0.300 64 H C 2.111 177.466 175.328 0.046 0.000 1.082 64 H CA 1.397 57.467 56.048 0.036 0.000 1.308 64 H CB -0.061 29.716 29.762 0.026 0.000 1.375 64 H HN 0.181 nan 8.280 nan 0.000 0.495 65 L N 0.927 122.253 121.223 0.172 0.000 2.141 65 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 65 L C 2.629 179.557 176.870 0.096 0.000 1.094 65 L CA 1.162 56.073 54.840 0.118 0.000 0.763 65 L CB -0.855 41.259 42.059 0.093 0.000 0.908 65 L HN 0.142 nan 8.230 nan 0.000 0.437 66 K N 0.292 120.737 120.400 0.075 0.000 2.057 66 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 66 K C 2.234 178.873 176.600 0.065 0.000 1.050 66 K CA 0.740 57.061 56.287 0.057 0.000 0.935 66 K CB -0.385 32.136 32.500 0.035 0.000 0.715 66 K HN 0.397 nan 8.250 nan 0.000 0.439 67 L N 0.312 121.580 121.223 0.075 0.000 2.093 67 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 67 L C 2.635 179.581 176.870 0.127 0.000 1.085 67 L CA 1.305 56.200 54.840 0.091 0.000 0.755 67 L CB -0.414 41.702 42.059 0.096 0.000 0.904 67 L HN 0.204 nan 8.230 nan 0.000 0.435 68 L N -0.095 121.219 121.223 0.151 0.000 2.056 68 L HA -0.209 4.130 4.340 -0.001 0.000 0.207 68 L C 2.763 179.731 176.870 0.164 0.000 1.078 68 L CA 1.606 56.566 54.840 0.200 0.000 0.749 68 L CB -0.522 41.643 42.059 0.177 0.000 0.901 68 L HN 0.412 nan 8.230 nan 0.000 0.433 69 E N 0.194 120.460 120.200 0.110 0.000 2.107 69 E HA -0.283 4.066 4.350 -0.001 0.000 0.191 69 E C 1.939 178.563 176.600 0.041 0.000 0.982 69 E CA 1.169 57.614 56.400 0.075 0.000 0.809 69 E CB -0.365 29.377 29.700 0.069 0.000 0.756 69 E HN 0.522 nan 8.360 nan 0.000 0.459 70 E N 1.325 121.552 120.200 0.045 0.000 2.085 70 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 70 E C 1.714 178.315 176.600 0.002 0.000 0.994 70 E CA 1.714 58.129 56.400 0.025 0.000 0.801 70 E CB -0.009 29.712 29.700 0.035 0.000 0.743 70 E HN 0.391 nan 8.360 nan 0.000 0.453 71 S N -1.133 114.575 115.700 0.013 0.000 2.650 71 S HA 0.207 4.676 4.470 -0.001 0.000 0.219 71 S C 1.316 175.746 174.600 -0.283 0.000 0.960 71 S CA 0.368 58.531 58.200 -0.062 0.000 0.925 71 S CB 0.427 63.672 63.200 0.074 0.000 0.775 71 S HN 0.494 nan 8.310 nan 0.000 0.525 72 G N 0.335 109.027 108.800 -0.180 0.000 2.143 72 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.248 72 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.248 72 G C 0.221 174.985 174.900 -0.228 0.000 0.991 72 G CA 0.572 45.544 45.100 -0.213 0.000 0.689 72 G HN 0.592 nan 8.290 nan 0.000 0.522 73 Y N -0.490 119.830 120.300 0.034 0.000 2.503 73 Y HA 0.463 5.012 4.550 -0.001 0.000 0.277 73 Y C 1.575 177.497 175.900 0.037 0.000 1.102 73 Y CA 0.598 58.716 58.100 0.029 0.000 1.261 73 Y CB 0.318 38.793 38.460 0.024 0.000 1.096 73 Y HN 0.621 nan 8.280 nan 0.000 0.546 74 I N -1.519 119.161 120.570 0.184 0.000 2.969 74 I HA 0.574 4.743 4.170 -0.001 0.000 0.307 74 I C -0.936 175.258 176.117 0.128 0.000 1.149 74 I CA -1.978 59.414 61.300 0.153 0.000 1.008 74 I CB 2.405 40.488 38.000 0.139 0.000 1.232 74 I HN -0.043 nan 8.210 nan 0.000 0.435 75 I N 0.199 120.866 120.570 0.161 0.000 2.730 75 I HA 0.753 4.923 4.170 -0.001 0.000 0.298 75 I C -1.057 175.205 176.117 0.241 0.000 1.089 75 I CA -0.892 60.495 61.300 0.146 0.000 1.041 75 I CB 2.316 40.359 38.000 0.071 0.000 1.235 75 I HN 0.635 nan 8.210 nan 0.000 0.423 76 R N 4.093 124.708 120.500 0.191 0.000 2.621 76 R HA 0.617 4.956 4.340 -0.001 0.000 0.292 76 R C -0.979 175.442 176.300 0.202 0.000 0.969 76 R CA -1.109 55.129 56.100 0.229 0.000 0.887 76 R CB 2.622 33.008 30.300 0.144 0.000 1.180 76 R HN 0.554 nan 8.270 nan 0.000 0.450 86 V N 2.494 122.492 119.914 0.141 0.000 2.325 86 V HA 0.362 4.482 4.120 -0.001 0.000 0.280 86 V C 0.112 176.264 176.094 0.097 0.000 1.016 86 V CA -0.522 61.849 62.300 0.120 0.000 0.818 86 V CB 1.045 32.918 31.823 0.084 0.000 1.019 86 V HN 0.382 nan 8.190 nan 0.000 0.434 87 L N 4.707 125.948 121.223 0.029 0.000 2.395 87 L HA 0.614 4.954 4.340 -0.001 0.000 0.269 87 L C -0.378 176.352 176.870 -0.233 0.000 1.133 87 L CA -0.454 54.218 54.840 -0.280 0.000 0.812 87 L CB 1.525 43.286 42.059 -0.496 0.000 1.125 87 L HN 0.327 nan 8.230 nan 0.000 0.452 88 V N 0.992 120.641 119.914 -0.442 0.000 2.577 88 V HA 0.443 4.562 4.120 -0.001 0.000 0.303 88 V C -0.720 175.200 176.094 -0.291 0.000 1.042 88 V CA -0.703 61.498 62.300 -0.166 0.000 0.872 88 V CB 1.894 33.668 31.823 -0.081 0.000 0.998 88 V HN 0.609 nan 8.190 nan 0.000 0.423 89 W N 4.164 125.454 121.300 -0.016 0.000 2.799 89 W HA 0.520 5.180 4.660 -0.001 0.000 0.349 89 W C -2.599 173.920 176.519 -0.001 0.000 1.100 89 W CA -1.855 55.480 57.345 -0.015 0.000 1.174 89 W CB 2.629 32.082 29.460 -0.013 0.000 1.427 89 W HN 0.280 nan 8.180 nan 0.000 0.547 90 P HA 0.129 nan 4.420 nan 0.000 0.288 90 P C 0.044 177.437 177.300 0.155 0.000 1.267 90 P CA 0.024 63.215 63.100 0.153 0.000 0.815 90 P CB 1.695 33.446 31.700 0.084 0.000 0.989 91 T N -1.157 113.476 114.554 0.132 0.000 2.754 91 T HA 0.104 4.454 4.350 -0.001 0.000 0.286 91 T C 1.261 176.007 174.700 0.077 0.000 0.997 91 T CA -0.085 62.066 62.100 0.086 0.000 0.982 91 T CB 0.568 69.473 68.868 0.062 0.000 1.027 91 T HN 0.300 nan 8.240 nan 0.000 0.529 92 E N -0.153 120.074 120.200 0.044 0.000 2.153 92 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 92 E C 2.228 178.863 176.600 0.058 0.000 0.988 92 E CA 1.497 57.921 56.400 0.040 0.000 0.811 92 E CB -0.417 29.293 29.700 0.017 0.000 0.746 92 E HN 0.802 nan 8.360 nan 0.000 0.466 93 Q N -0.481 119.354 119.800 0.058 0.000 2.096 93 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 93 Q C 1.995 178.120 176.000 0.208 0.000 0.982 93 Q CA 1.754 57.605 55.803 0.079 0.000 0.850 93 Q CB -0.263 28.460 28.738 -0.025 0.000 0.901 93 Q HN 0.356 nan 8.270 nan 0.000 0.422 94 A N 1.043 124.021 122.820 0.265 0.000 1.873 94 A HA -0.202 4.117 4.320 -0.001 0.000 0.215 94 A C 2.112 179.747 177.584 0.085 0.000 1.186 94 A CA 1.508 53.698 52.037 0.255 0.000 0.616 94 A CB -0.647 18.464 19.000 0.186 0.000 0.823 94 A HN 0.428 nan 8.150 nan 0.000 0.442 95 R N -0.162 120.379 120.500 0.068 0.000 2.081 95 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 95 R C 2.048 178.374 176.300 0.044 0.000 1.131 95 R CA 1.860 57.981 56.100 0.036 0.000 0.960 95 R CB -0.242 30.081 30.300 0.037 0.000 0.856 95 R HN 0.706 nan 8.270 nan 0.000 0.436 96 E N -0.262 119.978 120.200 0.066 0.000 2.028 96 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 96 E C 1.996 178.652 176.600 0.093 0.000 0.988 96 E CA 1.096 57.538 56.400 0.070 0.000 0.799 96 E CB -0.144 29.596 29.700 0.067 0.000 0.755 96 E HN 0.449 nan 8.360 nan 0.000 0.447 97 A N 0.543 123.444 122.820 0.135 0.000 1.940 97 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 97 A C 1.975 179.618 177.584 0.099 0.000 1.176 97 A CA 1.376 53.515 52.037 0.170 0.000 0.631 97 A CB -0.200 18.974 19.000 0.291 0.000 0.814 97 A HN 0.092 nan 8.150 nan 0.000 0.446 98 L N -1.386 119.849 121.223 0.020 0.000 2.362 98 L HA 0.184 4.524 4.340 -0.001 0.000 0.204 98 L C 2.049 178.928 176.870 0.014 0.000 1.060 98 L CA 0.804 55.629 54.840 -0.026 0.000 0.827 98 L CB -0.174 41.772 42.059 -0.188 0.000 1.027 98 L HN 0.249 nan 8.230 nan 0.000 0.474 99 I N -1.869 118.708 120.570 0.012 0.000 3.578 99 I HA 0.026 4.195 4.170 -0.001 0.000 0.238 99 I C 2.188 178.323 176.117 0.030 0.000 1.080 99 I CA 1.110 62.421 61.300 0.019 0.000 1.538 99 I CB -1.095 36.908 38.000 0.006 0.000 1.477 99 I HN 0.107 nan 8.210 nan 0.000 0.464 100 T N 0.828 115.400 114.554 0.030 0.000 3.023 100 T HA -0.057 4.293 4.350 -0.001 0.000 0.266 100 T C 0.798 175.519 174.700 0.035 0.000 1.093 100 T CA 1.163 63.281 62.100 0.030 0.000 1.129 100 T CB -0.195 68.689 68.868 0.026 0.000 0.899 100 T HN 0.171 nan 8.240 nan 0.000 0.491 101 N N 1.187 119.915 118.700 0.047 0.000 2.639 101 N HA 0.296 5.036 4.740 -0.001 0.000 0.265 101 N C -3.067 172.486 175.510 0.073 0.000 1.689 101 N CA -1.392 51.689 53.050 0.051 0.000 0.813 101 N CB 1.234 39.747 38.487 0.043 0.000 1.353 101 N HN 0.199 nan 8.380 nan 0.000 0.510 102 P HA 0.206 nan 4.420 nan 0.000 0.274 102 P C -0.024 177.336 177.300 0.100 0.000 1.237 102 P CA -0.117 63.062 63.100 0.132 0.000 0.793 102 P CB 0.788 32.571 31.700 0.138 0.000 0.977 103 S N 0.441 116.202 115.700 0.101 0.000 2.579 103 S HA 0.261 4.731 4.470 -0.001 0.000 0.275 103 S C 1.578 176.173 174.600 -0.008 0.000 1.345 103 S CA -0.031 58.164 58.200 -0.008 0.000 1.031 103 S CB 0.324 63.433 63.200 -0.151 0.000 0.892 103 S HN 0.571 nan 8.310 nan 0.000 0.529 104 A N 0.937 123.752 122.820 -0.009 0.000 1.940 104 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 104 A C 2.044 179.632 177.584 0.005 0.000 1.176 104 A CA 2.228 54.267 52.037 0.003 0.000 0.631 104 A CB -1.550 17.453 19.000 0.006 0.000 0.814 104 A HN 1.113 nan 8.150 nan 0.000 0.446 105 H N -0.971 118.030 119.070 -0.116 0.000 2.321 105 H HA -0.140 4.416 4.556 -0.001 0.000 0.300 105 H C 1.880 177.179 175.328 -0.050 0.000 1.087 105 H CA 2.308 58.285 56.048 -0.120 0.000 1.319 105 H CB -0.369 29.276 29.762 -0.196 0.000 1.379 105 H HN 0.756 nan 8.280 nan 0.000 0.501 106 H N -0.695 118.353 119.070 -0.037 0.000 2.423 106 H HA -0.067 4.489 4.556 -0.001 0.000 0.297 106 H C 2.279 177.551 175.328 -0.093 0.000 1.075 106 H CA 0.881 56.873 56.048 -0.094 0.000 1.342 106 H CB 0.239 30.006 29.762 0.009 0.000 1.395 106 H HN 0.504 nan 8.280 nan 0.000 0.530 107 Q N 0.496 120.330 119.800 0.056 0.000 2.050 107 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 107 Q C 2.684 178.668 176.000 -0.028 0.000 0.980 107 Q CA 1.098 56.912 55.803 0.018 0.000 0.840 107 Q CB -0.063 28.686 28.738 0.018 0.000 0.898 107 Q HN 0.476 nan 8.270 nan 0.000 0.424 108 A N 0.867 123.651 122.820 -0.060 0.000 1.933 108 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 108 A C 1.993 179.501 177.584 -0.126 0.000 1.175 108 A CA 1.016 53.002 52.037 -0.084 0.000 0.628 108 A CB -0.416 18.533 19.000 -0.084 0.000 0.814 108 A HN 0.233 nan 8.150 nan 0.000 0.444 109 I N -0.205 120.247 120.570 -0.198 0.000 2.133 109 I HA -0.194 3.976 4.170 -0.001 0.000 0.238 109 I C 2.307 178.339 176.117 -0.141 0.000 1.074 109 I CA 1.661 62.831 61.300 -0.216 0.000 1.342 109 I CB -1.258 36.553 38.000 -0.316 0.000 1.053 109 I HN 0.339 nan 8.210 nan 0.000 0.404 110 K N 0.260 120.594 120.400 -0.109 0.000 2.059 110 K HA -0.200 4.120 4.320 -0.001 0.000 0.212 110 K C 2.006 178.582 176.600 -0.039 0.000 1.050 110 K CA 2.292 58.541 56.287 -0.062 0.000 0.927 110 K CB -0.321 32.173 32.500 -0.010 0.000 0.714 110 K HN 0.344 nan 8.250 nan 0.000 0.447 111 T N 0.468 115.000 114.554 -0.036 0.000 2.777 111 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 111 T C 1.358 176.038 174.700 -0.034 0.000 1.040 111 T CA 0.740 62.824 62.100 -0.026 0.000 1.141 111 T CB -0.106 68.749 68.868 -0.022 0.000 0.868 111 T HN 0.183 nan 8.240 nan 0.000 0.444 115 Q N 0.479 120.264 119.800 -0.026 0.000 2.319 115 Q HA 0.364 4.703 4.340 -0.001 0.000 0.202 115 Q C 1.429 177.409 176.000 -0.032 0.000 0.896 115 Q CA 0.115 55.903 55.803 -0.025 0.000 0.942 115 Q CB 0.259 28.984 28.738 -0.022 0.000 1.083 115 Q HN 0.235 nan 8.270 nan 0.000 0.510 116 I N 0.851 121.396 120.570 -0.041 0.000 2.179 116 I HA -0.157 4.013 4.170 -0.001 0.000 0.242 116 I C 0.920 177.003 176.117 -0.057 0.000 1.088 116 I CA 1.082 62.351 61.300 -0.051 0.000 1.357 116 I CB 0.075 38.037 38.000 -0.065 0.000 1.051 116 I HN 0.215 nan 8.210 nan 0.000 0.409 117 L N -0.105 121.082 121.223 -0.061 0.000 2.342 117 L HA 0.326 4.666 4.340 -0.001 0.000 0.271 117 L C 0.357 177.206 176.870 -0.035 0.000 1.008 117 L CA -0.799 54.006 54.840 -0.060 0.000 0.818 117 L CB 1.862 43.866 42.059 -0.092 0.000 1.296 117 L HN 0.127 nan 8.230 nan 0.000 0.427 118 T N -1.664 112.876 114.554 -0.024 0.000 2.788 118 T HA 0.182 4.531 4.350 -0.001 0.000 0.287 118 T C 1.218 175.916 174.700 -0.005 0.000 1.007 118 T CA -0.759 61.334 62.100 -0.011 0.000 1.005 118 T CB 1.227 70.092 68.868 -0.005 0.000 1.012 118 T HN 0.251 nan 8.240 nan 0.000 0.530 119 V N 1.653 121.568 119.914 0.001 0.000 2.407 119 V HA -0.042 4.078 4.120 -0.001 0.000 0.248 119 V C 3.354 179.458 176.094 0.016 0.000 1.055 119 V CA 2.504 64.809 62.300 0.008 0.000 1.049 119 V CB -1.862 29.965 31.823 0.008 0.000 0.662 119 V HN 1.077 nan 8.190 nan 0.000 0.455 120 E N 1.178 121.386 120.200 0.014 0.000 2.031 120 E HA -0.303 4.046 4.350 -0.001 0.000 0.193 120 E C 2.058 178.677 176.600 0.032 0.000 0.994 120 E CA 1.575 57.987 56.400 0.020 0.000 0.800 120 E CB -0.691 29.018 29.700 0.015 0.000 0.752 120 E HN 0.919 nan 8.360 nan 0.000 0.447 121 E N -0.081 120.135 120.200 0.028 0.000 2.208 121 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 121 E C 2.336 178.977 176.600 0.068 0.000 0.988 121 E CA 1.338 57.763 56.400 0.043 0.000 0.828 121 E CB -0.134 29.579 29.700 0.020 0.000 0.763 121 E HN 0.372 nan 8.360 nan 0.000 0.478 122 S N 0.811 116.536 115.700 0.041 0.000 2.357 122 S HA -0.155 4.314 4.470 -0.001 0.000 0.221 122 S C 1.864 176.532 174.600 0.114 0.000 1.031 122 S CA 1.253 59.487 58.200 0.056 0.000 0.982 122 S CB -0.132 63.077 63.200 0.014 0.000 0.853 122 S HN 0.368 nan 8.310 nan 0.000 0.458 123 E N 0.139 120.383 120.200 0.074 0.000 2.077 123 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 123 E C 2.244 178.886 176.600 0.071 0.000 0.989 123 E CA 1.262 57.701 56.400 0.064 0.000 0.800 123 E CB -0.168 29.555 29.700 0.037 0.000 0.746 123 E HN 0.427 nan 8.360 nan 0.000 0.452 124 Q N 0.216 120.064 119.800 0.079 0.000 2.167 124 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 124 Q C 1.675 177.731 176.000 0.093 0.000 0.970 124 Q CA 1.186 57.031 55.803 0.070 0.000 0.855 124 Q CB -0.297 28.480 28.738 0.064 0.000 0.911 124 Q HN 0.295 nan 8.270 nan 0.000 0.438 125 F N -0.144 119.802 119.950 -0.008 0.000 2.102 125 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 125 F C 1.530 177.323 175.800 -0.012 0.000 1.105 125 F CA 1.388 59.382 58.000 -0.010 0.000 1.239 125 F CB -0.134 38.859 39.000 -0.011 0.000 0.991 125 F HN 0.097 nan 8.300 nan 0.000 0.474 126 L N -0.283 121.005 121.223 0.108 0.000 2.141 126 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 126 L C 2.716 179.550 176.870 -0.059 0.000 1.094 126 L CA 0.909 55.751 54.840 0.003 0.000 0.763 126 L CB -1.133 40.969 42.059 0.071 0.000 0.908 126 L HN 0.252 nan 8.230 nan 0.000 0.437 127 A N -0.186 122.614 122.820 -0.034 0.000 1.873 127 A HA -0.178 4.141 4.320 -0.001 0.000 0.215 127 A C 2.375 179.914 177.584 -0.075 0.000 1.186 127 A CA 2.279 54.292 52.037 -0.040 0.000 0.616 127 A CB -0.847 18.144 19.000 -0.015 0.000 0.823 127 A HN 0.351 nan 8.150 nan 0.000 0.442 128 T N 0.051 114.538 114.554 -0.110 0.000 2.821 128 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 128 T C 1.821 176.408 174.700 -0.189 0.000 1.046 128 T CA 1.352 63.369 62.100 -0.138 0.000 1.139 128 T CB -0.331 68.449 68.868 -0.147 0.000 0.871 128 T HN 0.282 nan 8.240 nan 0.000 0.454 129 L N 1.711 122.764 121.223 -0.284 0.000 2.012 129 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 129 L C 1.757 178.538 176.870 -0.149 0.000 1.073 129 L CA 1.913 56.588 54.840 -0.275 0.000 0.748 129 L CB -0.633 41.221 42.059 -0.341 0.000 0.891 129 L HN 0.068 nan 8.230 nan 0.000 0.431 130 D N -0.643 119.690 120.400 -0.112 0.000 2.117 130 D HA -0.196 4.444 4.640 -0.001 0.000 0.198 130 D C 2.134 178.397 176.300 -0.061 0.000 0.982 130 D CA 1.206 55.164 54.000 -0.070 0.000 0.828 130 D CB -0.129 40.640 40.800 -0.050 0.000 0.967 130 D HN 0.352 nan 8.370 nan 0.000 0.464 131 K N 0.121 120.482 120.400 -0.065 0.000 2.097 131 K HA -0.138 4.182 4.320 -0.001 0.000 0.206 131 K C 1.990 178.559 176.600 -0.053 0.000 1.049 131 K CA 0.609 56.865 56.287 -0.052 0.000 0.933 131 K CB -0.108 32.363 32.500 -0.050 0.000 0.717 131 K HN 0.015 nan 8.250 nan 0.000 0.442 132 L N 1.380 122.561 121.223 -0.070 0.000 2.005 132 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 132 L C 1.965 178.805 176.870 -0.051 0.000 1.072 132 L CA 1.484 56.285 54.840 -0.064 0.000 0.744 132 L CB -0.437 41.570 42.059 -0.086 0.000 0.895 132 L HN 0.202 nan 8.230 nan 0.000 0.433 133 L N -0.992 120.197 121.223 -0.056 0.000 2.042 133 L HA -0.262 4.077 4.340 -0.001 0.000 0.210 133 L C 2.515 179.366 176.870 -0.032 0.000 1.076 133 L CA 0.996 55.811 54.840 -0.042 0.000 0.749 133 L CB -0.588 41.445 42.059 -0.044 0.000 0.893 133 L HN 0.292 nan 8.230 nan 0.000 0.432 134 I N 0.049 120.600 120.570 -0.033 0.000 2.179 134 I HA -0.212 3.957 4.170 -0.001 0.000 0.242 134 I C 2.655 178.759 176.117 -0.022 0.000 1.088 134 I CA 1.832 63.117 61.300 -0.026 0.000 1.357 134 I CB -1.829 36.156 38.000 -0.025 0.000 1.051 134 I HN 0.273 nan 8.210 nan 0.000 0.409 135 G N 0.917 109.703 108.800 -0.025 0.000 2.440 135 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 135 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 135 G C 1.841 176.731 174.900 -0.017 0.000 1.154 135 G CA 0.469 45.557 45.100 -0.020 0.000 0.767 135 G HN 0.321 nan 8.290 nan 0.000 0.552 136 L N -0.325 120.887 121.223 -0.019 0.000 2.056 136 L HA -0.067 4.272 4.340 -0.001 0.000 0.207 136 L C 3.091 179.954 176.870 -0.012 0.000 1.078 136 L CA 1.037 55.868 54.840 -0.015 0.000 0.749 136 L CB -0.421 41.629 42.059 -0.016 0.000 0.901 136 L HN 0.247 nan 8.230 nan 0.000 0.433 137 Q N -0.146 119.645 119.800 -0.014 0.000 2.291 137 Q HA -0.123 4.217 4.340 -0.001 0.000 0.205 137 Q C 1.195 177.189 176.000 -0.011 0.000 0.970 137 Q CA 0.901 56.697 55.803 -0.012 0.000 0.876 137 Q CB -0.017 28.713 28.738 -0.014 0.000 0.935 137 Q HN 0.465 nan 8.270 nan 0.000 0.455 138 N N -0.032 118.661 118.700 -0.011 0.000 2.383 138 N HA 0.091 4.830 4.740 -0.001 0.000 0.192 138 N C -0.088 175.417 175.510 -0.008 0.000 1.141 138 N CA 0.203 53.247 53.050 -0.010 0.000 0.851 138 N CB 0.201 38.681 38.487 -0.011 0.000 0.976 138 N HN 0.172 nan 8.380 nan 0.000 0.465 139 L N 1.374 122.592 121.223 -0.008 0.000 2.482 139 L HA 0.116 4.456 4.340 -0.001 0.000 0.273 139 L C -1.423 175.444 176.870 -0.005 0.000 1.228 139 L CA -1.273 53.563 54.840 -0.006 0.000 0.827 139 L CB -0.411 41.644 42.059 -0.006 0.000 1.099 139 L HN -0.078 nan 8.230 nan 0.000 0.494 140 P HA 0.045 nan 4.420 nan 0.000 0.266 140 P C 0.417 177.715 177.300 -0.004 0.000 1.193 140 P CA -0.135 62.962 63.100 -0.004 0.000 0.770 140 P CB 0.397 32.095 31.700 -0.004 0.000 0.836 141 I N 0.000 120.568 120.570 -0.003 0.000 2.984 141 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 141 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 141 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 141 I HN 0.000 nan 8.210 nan 0.000 0.494