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 3kis_1_o DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.032 0.000 1.155 2 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 2 P CB 0.000 31.673 31.700 -0.045 0.000 0.726 3 I N -0.664 119.889 120.570 -0.028 0.000 2.321 3 I HA 0.603 4.774 4.170 0.001 0.000 0.291 3 I C 0.293 176.402 176.117 -0.014 0.000 0.998 3 I CA -0.593 60.697 61.300 -0.018 0.000 1.227 3 I CB 1.433 39.423 38.000 -0.017 0.000 1.368 3 I HN 0.354 nan 8.210 nan 0.000 0.466 4 T N 1.819 116.367 114.554 -0.009 0.000 2.899 4 T HA 0.276 4.626 4.350 0.001 0.000 0.295 4 T C 0.914 175.612 174.700 -0.004 0.000 1.033 4 T CA -0.683 61.413 62.100 -0.007 0.000 1.084 4 T CB 1.419 70.284 68.868 -0.004 0.000 0.979 4 T HN 0.722 nan 8.240 nan 0.000 0.532 5 K N 1.304 121.702 120.400 -0.003 0.000 2.089 5 K HA -0.216 4.105 4.320 0.001 0.000 0.210 5 K C 2.229 178.831 176.600 0.003 0.000 1.048 5 K CA 2.101 58.388 56.287 -0.001 0.000 0.926 5 K CB -0.162 32.338 32.500 -0.001 0.000 0.714 5 K HN 0.739 nan 8.250 nan 0.000 0.448 6 E N 1.143 121.344 120.200 0.003 0.000 2.017 6 E HA -0.202 4.149 4.350 0.001 0.000 0.193 6 E C 2.094 178.698 176.600 0.008 0.000 0.997 6 E CA 1.122 57.525 56.400 0.005 0.000 0.804 6 E CB -0.152 29.550 29.700 0.004 0.000 0.757 6 E HN 0.359 nan 8.360 nan 0.000 0.448 7 E N 1.042 121.246 120.200 0.007 0.000 2.147 7 E HA -0.261 4.089 4.350 0.001 0.000 0.199 7 E C 2.066 178.676 176.600 0.016 0.000 1.005 7 E CA 1.262 57.668 56.400 0.011 0.000 0.810 7 E CB -0.076 29.628 29.700 0.007 0.000 0.736 7 E HN 0.112 nan 8.360 nan 0.000 0.460 8 K N 0.392 120.799 120.400 0.012 0.000 1.973 8 K HA -0.197 4.123 4.320 0.001 0.000 0.212 8 K C 2.327 178.941 176.600 0.023 0.000 1.047 8 K CA 1.299 57.594 56.287 0.014 0.000 0.937 8 K CB 0.100 32.603 32.500 0.006 0.000 0.721 8 K HN -0.044 nan 8.250 nan 0.000 0.440 9 Q N 1.081 120.892 119.800 0.018 0.000 2.096 9 Q HA -0.262 4.078 4.340 0.001 0.000 0.208 9 Q C 1.988 178.003 176.000 0.025 0.000 0.993 9 Q CA 1.805 57.619 55.803 0.019 0.000 0.862 9 Q CB -0.473 28.273 28.738 0.014 0.000 0.915 9 Q HN 0.197 nan 8.270 nan 0.000 0.416 10 K N 0.705 121.119 120.400 0.023 0.000 2.052 10 K HA -0.158 4.162 4.320 0.001 0.000 0.215 10 K C 1.969 178.594 176.600 0.043 0.000 1.053 10 K CA 1.914 58.215 56.287 0.023 0.000 0.934 10 K CB -0.723 31.790 32.500 0.021 0.000 0.717 10 K HN 0.081 nan 8.250 nan 0.000 0.450 11 V N 1.123 121.080 119.914 0.071 0.000 2.270 11 V HA -0.224 3.896 4.120 0.001 0.000 0.245 11 V C 2.406 178.608 176.094 0.179 0.000 1.043 11 V CA 2.120 64.509 62.300 0.148 0.000 1.014 11 V CB -0.447 31.453 31.823 0.129 0.000 0.645 11 V HN 0.336 nan 8.190 nan 0.000 0.447 12 I N -0.040 120.592 120.570 0.104 0.000 2.145 12 I HA -0.355 3.815 4.170 0.001 0.000 0.244 12 I C 2.065 178.222 176.117 0.068 0.000 1.075 12 I CA 1.777 63.128 61.300 0.084 0.000 1.332 12 I CB -0.506 37.518 38.000 0.040 0.000 1.033 12 I HN 0.395 nan 8.210 nan 0.000 0.410 13 Q N 0.173 119.995 119.800 0.036 0.000 2.265 13 Q HA -0.095 4.246 4.340 0.001 0.000 0.217 13 Q C 1.060 177.040 176.000 -0.033 0.000 0.916 13 Q CA 0.194 56.000 55.803 0.004 0.000 0.948 13 Q CB 0.160 28.900 28.738 0.003 0.000 1.020 13 Q HN 0.381 nan 8.270 nan 0.000 0.462 14 E N -1.031 119.142 120.200 -0.045 0.000 2.467 14 E HA 0.073 4.423 4.350 0.001 0.000 0.213 14 E C 0.292 176.620 176.600 -0.453 0.000 0.823 14 E CA 0.404 56.668 56.400 -0.227 0.000 1.233 14 E CB 0.328 29.891 29.700 -0.229 0.000 1.233 14 E HN 0.243 nan 8.360 nan 0.000 0.585 15 F N 0.531 120.456 119.950 -0.042 0.000 2.740 15 F HA 0.548 5.075 4.527 0.000 0.000 0.304 15 F C 1.068 176.821 175.800 -0.080 0.000 1.098 15 F CA 0.070 58.039 58.000 -0.052 0.000 1.258 15 F CB 0.140 39.111 39.000 -0.047 0.000 1.061 15 F HN -0.004 nan 8.300 nan 0.000 0.598 16 A N 1.093 123.941 122.820 0.046 0.000 2.614 16 A HA 0.013 4.333 4.320 0.001 0.000 0.231 16 A C 1.482 178.973 177.584 -0.154 0.000 1.076 16 A CA -0.013 51.975 52.037 -0.081 0.000 0.767 16 A CB 0.387 19.334 19.000 -0.089 0.000 1.012 16 A HN 0.243 nan 8.150 nan 0.000 0.512 17 R N -0.026 120.255 120.500 -0.365 0.000 2.100 17 R HA 0.110 4.451 4.340 0.001 0.000 0.220 17 R C -0.431 175.732 176.300 -0.228 0.000 1.091 17 R CA 1.049 56.931 56.100 -0.363 0.000 0.986 17 R CB -0.516 29.448 30.300 -0.560 0.000 0.888 17 R HN 0.818 nan 8.270 nan 0.000 0.444 18 F N -1.338 118.627 119.950 0.025 0.000 2.615 18 F HA 0.515 5.043 4.527 0.001 0.000 0.312 18 F C -2.971 172.838 175.800 0.015 0.000 1.119 18 F CA -4.197 53.813 58.000 0.016 0.000 0.979 18 F CB 0.253 39.263 39.000 0.016 0.000 1.266 18 F HN -0.275 nan 8.300 nan 0.000 0.444 19 P HA 0.262 nan 4.420 nan 0.000 0.257 19 P C 0.833 178.281 177.300 0.248 0.000 1.162 19 P CA 2.121 65.322 63.100 0.168 0.000 0.762 19 P CB 0.357 32.122 31.700 0.109 0.000 0.753 20 G N 2.445 111.355 108.800 0.182 0.000 2.316 20 G HA2 -0.185 3.775 3.960 0.001 0.000 0.203 20 G HA3 -0.185 3.775 3.960 0.001 0.000 0.203 20 G C 0.069 175.086 174.900 0.195 0.000 0.999 20 G CA -0.192 45.023 45.100 0.191 0.000 0.649 20 G HN 0.637 nan 8.290 nan 0.000 0.489 21 D N 1.975 122.454 120.400 0.133 0.000 2.382 21 D HA 0.457 5.097 4.640 0.001 0.000 0.259 21 D C 1.497 177.781 176.300 -0.028 0.000 1.224 21 D CA 1.178 55.141 54.000 -0.061 0.000 0.894 21 D CB 0.720 41.227 40.800 -0.489 0.000 1.127 21 D HN 0.403 nan 8.370 nan 0.000 0.487 22 T N 0.359 114.918 114.554 0.007 0.000 3.111 22 T HA 0.437 4.787 4.350 0.001 0.000 0.284 22 T C 0.844 175.542 174.700 -0.003 0.000 0.983 22 T CA -0.088 62.015 62.100 0.005 0.000 0.900 22 T CB 0.716 69.597 68.868 0.022 0.000 1.132 22 T HN 0.290 nan 8.240 nan 0.000 0.531 23 G N 1.237 110.031 108.800 -0.010 0.000 3.387 23 G HA2 0.559 4.519 3.960 0.001 0.000 0.194 23 G HA3 0.559 4.519 3.960 0.001 0.000 0.194 23 G C -0.209 174.671 174.900 -0.032 0.000 1.417 23 G CA 0.066 45.158 45.100 -0.013 0.000 0.777 23 G HN 1.060 nan 8.290 nan 0.000 0.721 24 S N -2.222 113.462 115.700 -0.026 0.000 3.217 24 S HA -0.166 4.305 4.470 0.001 0.000 0.857 24 S C 1.227 175.817 174.600 -0.017 0.000 1.078 24 S CA 1.069 59.251 58.200 -0.029 0.000 1.169 24 S CB -1.145 62.002 63.200 -0.087 0.000 0.822 24 S HN 1.071 nan 8.310 nan 0.000 0.256 25 T N 4.925 119.489 114.554 0.018 0.000 2.595 25 T HA -0.150 4.200 4.350 0.001 0.000 0.264 25 T C 1.626 176.330 174.700 0.008 0.000 1.058 25 T CA 1.854 63.975 62.100 0.035 0.000 1.166 25 T CB -0.610 68.340 68.868 0.135 0.000 0.863 25 T HN 0.821 nan 8.240 nan 0.000 0.415 26 E N 0.349 120.560 120.200 0.019 0.000 2.253 26 E HA -0.151 4.199 4.350 0.001 0.000 0.202 26 E C 2.170 178.736 176.600 -0.057 0.000 1.014 26 E CA 1.086 57.485 56.400 -0.002 0.000 0.823 26 E CB -0.296 29.433 29.700 0.050 0.000 0.736 26 E HN 0.310 nan 8.360 nan 0.000 0.478 27 V N 0.539 120.428 119.914 -0.041 0.000 2.436 27 V HA -0.169 3.951 4.120 0.001 0.000 0.240 27 V C 2.115 178.159 176.094 -0.083 0.000 1.040 27 V CA 1.236 63.505 62.300 -0.051 0.000 1.052 27 V CB -0.362 31.450 31.823 -0.019 0.000 0.707 27 V HN 0.147 nan 8.190 nan 0.000 0.469 28 Q N -0.149 119.615 119.800 -0.061 0.000 2.248 28 Q HA -0.197 4.143 4.340 0.001 0.000 0.208 28 Q C 2.184 178.135 176.000 -0.081 0.000 0.984 28 Q CA 1.825 57.593 55.803 -0.060 0.000 0.875 28 Q CB -0.327 28.382 28.738 -0.047 0.000 0.910 28 Q HN 0.565 nan 8.270 nan 0.000 0.433 29 V N 0.620 120.472 119.914 -0.103 0.000 2.231 29 V HA -0.257 3.863 4.120 0.001 0.000 0.240 29 V C 2.268 178.244 176.094 -0.197 0.000 1.039 29 V CA 1.786 64.009 62.300 -0.129 0.000 0.998 29 V CB -1.197 30.547 31.823 -0.132 0.000 0.639 29 V HN 0.418 nan 8.190 nan 0.000 0.451 30 A N -0.101 122.518 122.820 -0.336 0.000 1.958 30 A HA -0.213 4.107 4.320 0.001 0.000 0.221 30 A C 2.228 179.680 177.584 -0.221 0.000 1.178 30 A CA 1.898 53.666 52.037 -0.449 0.000 0.642 30 A CB -0.638 17.844 19.000 -0.864 0.000 0.816 30 A HN 0.409 nan 8.150 nan 0.000 0.453 31 L N -0.735 120.399 121.223 -0.148 0.000 1.970 31 L HA -0.185 4.155 4.340 0.001 0.000 0.212 31 L C 2.677 179.503 176.870 -0.073 0.000 1.071 31 L CA 1.892 56.683 54.840 -0.082 0.000 0.751 31 L CB -1.315 40.709 42.059 -0.059 0.000 0.889 31 L HN 0.447 nan 8.230 nan 0.000 0.432 32 L N -0.945 120.231 121.223 -0.077 0.000 1.994 32 L HA -0.244 4.096 4.340 0.001 0.000 0.208 32 L C 2.522 179.352 176.870 -0.065 0.000 1.071 32 L CA 1.673 56.475 54.840 -0.062 0.000 0.745 32 L CB -1.003 41.022 42.059 -0.058 0.000 0.892 32 L HN 0.298 nan 8.230 nan 0.000 0.431 33 T N 0.601 115.101 114.554 -0.088 0.000 2.624 33 T HA -0.330 4.021 4.350 0.001 0.000 0.266 33 T C 1.793 176.458 174.700 -0.058 0.000 1.050 33 T CA 2.220 64.270 62.100 -0.084 0.000 1.163 33 T CB -0.549 68.243 68.868 -0.127 0.000 0.861 33 T HN 0.168 nan 8.240 nan 0.000 0.443 34 L N 0.911 122.099 121.223 -0.059 0.000 1.970 34 L HA -0.125 4.216 4.340 0.001 0.000 0.212 34 L C 2.732 179.587 176.870 -0.025 0.000 1.071 34 L CA 1.795 56.615 54.840 -0.032 0.000 0.751 34 L CB -0.353 41.692 42.059 -0.024 0.000 0.889 34 L HN 0.122 nan 8.230 nan 0.000 0.432 35 R N -0.400 120.082 120.500 -0.030 0.000 2.140 35 R HA -0.239 4.102 4.340 0.001 0.000 0.250 35 R C 2.208 178.496 176.300 -0.020 0.000 1.150 35 R CA 2.223 58.307 56.100 -0.027 0.000 0.966 35 R CB -0.876 29.405 30.300 -0.031 0.000 0.869 35 R HN 0.456 nan 8.270 nan 0.000 0.445 36 I N 1.207 121.763 120.570 -0.024 0.000 2.058 36 I HA -0.324 3.846 4.170 0.001 0.000 0.235 36 I C 1.832 177.948 176.117 -0.002 0.000 1.053 36 I CA 1.670 62.960 61.300 -0.017 0.000 1.313 36 I CB -0.582 37.402 38.000 -0.027 0.000 1.039 36 I HN 0.288 nan 8.210 nan 0.000 0.396 37 N N 0.199 118.896 118.700 -0.004 0.000 2.322 37 N HA -0.201 4.539 4.740 0.001 0.000 0.189 37 N C 1.876 177.398 175.510 0.020 0.000 1.012 37 N CA 0.706 53.761 53.050 0.007 0.000 0.880 37 N CB -0.053 38.435 38.487 0.001 0.000 0.967 37 N HN 0.343 nan 8.380 nan 0.000 0.439 38 R N 0.833 121.342 120.500 0.016 0.000 2.052 38 R HA 0.051 4.392 4.340 0.001 0.000 0.224 38 R C 2.248 178.582 176.300 0.056 0.000 1.149 38 R CA 0.312 56.427 56.100 0.024 0.000 0.962 38 R CB -0.997 29.304 30.300 0.001 0.000 0.856 38 R HN 0.217 nan 8.270 nan 0.000 0.433 39 L N 1.366 122.617 121.223 0.046 0.000 2.127 39 L HA -0.160 4.181 4.340 0.001 0.000 0.211 39 L C 2.214 179.164 176.870 0.132 0.000 1.089 39 L CA 1.791 56.688 54.840 0.096 0.000 0.757 39 L CB -0.834 41.254 42.059 0.048 0.000 0.899 39 L HN 0.160 nan 8.230 nan 0.000 0.434 40 S N -0.231 115.513 115.700 0.074 0.000 2.348 40 S HA -0.258 4.212 4.470 0.001 0.000 0.221 40 S C 1.862 176.503 174.600 0.069 0.000 1.033 40 S CA 1.716 59.953 58.200 0.062 0.000 1.010 40 S CB -0.157 63.065 63.200 0.036 0.000 0.891 40 S HN 0.534 nan 8.310 nan 0.000 0.442 41 E N -0.318 119.924 120.200 0.071 0.000 2.204 41 E HA -0.155 4.196 4.350 0.001 0.000 0.195 41 E C 1.754 178.414 176.600 0.100 0.000 0.990 41 E CA 1.391 57.833 56.400 0.069 0.000 0.821 41 E CB -0.280 29.456 29.700 0.061 0.000 0.750 41 E HN 0.805 nan 8.360 nan 0.000 0.477 42 H N -0.230 118.859 119.070 0.033 0.000 2.307 42 H HA 0.025 4.581 4.556 0.001 0.000 0.303 42 H C 1.766 177.143 175.328 0.082 0.000 1.073 42 H CA 1.715 57.783 56.048 0.034 0.000 1.338 42 H CB -0.315 29.431 29.762 -0.026 0.000 1.389 42 H HN 0.169 nan 8.280 nan 0.000 0.503 43 L N 0.220 121.331 121.223 -0.186 0.000 2.191 43 L HA -0.138 4.202 4.340 0.001 0.000 0.212 43 L C 2.596 179.413 176.870 -0.088 0.000 1.103 43 L CA 1.384 56.109 54.840 -0.193 0.000 0.769 43 L CB -0.404 41.672 42.059 0.028 0.000 0.908 43 L HN 0.324 nan 8.230 nan 0.000 0.438 44 K N -0.208 120.175 120.400 -0.028 0.000 2.152 44 K HA -0.159 4.161 4.320 0.001 0.000 0.206 44 K C 1.850 178.437 176.600 -0.022 0.000 1.048 44 K CA 1.229 57.512 56.287 -0.007 0.000 0.933 44 K CB 0.166 32.676 32.500 0.017 0.000 0.721 44 K HN 0.123 nan 8.250 nan 0.000 0.447 45 V N -0.236 119.671 119.914 -0.011 0.000 2.436 45 V HA -0.076 4.045 4.120 0.001 0.000 0.240 45 V C 0.240 176.261 176.094 -0.121 0.000 1.040 45 V CA 0.951 63.237 62.300 -0.023 0.000 1.052 45 V CB -0.332 31.543 31.823 0.087 0.000 0.707 45 V HN 0.232 nan 8.190 nan 0.000 0.469 46 H N 0.920 119.845 119.070 -0.241 0.000 2.818 46 H HA 0.325 4.881 4.556 0.000 0.000 0.269 46 H C 0.869 176.052 175.328 -0.241 0.000 1.277 46 H CA -0.224 55.683 56.048 -0.235 0.000 1.290 46 H CB 0.264 29.855 29.762 -0.285 0.000 1.479 46 H HN 0.271 nan 8.280 nan 0.000 0.507 47 K N 1.489 121.826 120.400 -0.105 0.000 2.314 47 K HA 0.008 4.329 4.320 0.001 0.000 0.198 47 K C 1.255 177.704 176.600 -0.250 0.000 1.045 47 K CA 0.362 56.574 56.287 -0.124 0.000 0.988 47 K CB 0.424 32.874 32.500 -0.085 0.000 0.783 47 K HN 0.164 nan 8.250 nan 0.000 0.484 48 K N 1.208 121.462 120.400 -0.243 0.000 2.366 48 K HA -0.056 4.264 4.320 0.001 0.000 0.198 48 K C 0.305 176.631 176.600 -0.457 0.000 1.044 48 K CA 0.621 56.675 56.287 -0.388 0.000 0.973 48 K CB -0.193 32.215 32.500 -0.154 0.000 0.767 48 K HN 0.069 nan 8.250 nan 0.000 0.475 49 D N 1.379 121.653 120.400 -0.211 0.000 2.541 49 D HA -0.047 4.593 4.640 0.001 0.000 0.231 49 D C 0.917 177.232 176.300 0.023 0.000 1.163 49 D CA 0.185 54.169 54.000 -0.027 0.000 1.077 49 D CB -0.045 40.796 40.800 0.068 0.000 1.110 49 D HN 0.076 nan 8.370 nan 0.000 0.499 50 H N 1.504 120.692 119.070 0.196 0.000 2.389 50 H HA -0.084 4.473 4.556 0.001 0.000 0.299 50 H C 1.187 176.606 175.328 0.152 0.000 1.081 50 H CA 1.117 57.243 56.048 0.131 0.000 1.345 50 H CB 0.057 29.834 29.762 0.025 0.000 1.393 50 H HN 0.564 nan 8.280 nan 0.000 0.520 51 H N 0.275 119.460 119.070 0.191 0.000 2.321 51 H HA -0.052 4.504 4.556 0.001 0.000 0.300 51 H C 2.394 177.796 175.328 0.123 0.000 1.087 51 H CA 1.539 57.668 56.048 0.135 0.000 1.319 51 H CB -0.270 29.546 29.762 0.091 0.000 1.379 51 H HN 0.120 nan 8.280 nan 0.000 0.501 52 S N -0.269 115.589 115.700 0.263 0.000 2.469 52 S HA -0.197 4.273 4.470 0.001 0.000 0.238 52 S C 1.930 176.626 174.600 0.161 0.000 0.998 52 S CA 0.908 59.215 58.200 0.179 0.000 0.957 52 S CB -0.268 63.050 63.200 0.196 0.000 0.764 52 S HN 0.586 nan 8.310 nan 0.000 0.514 53 H N 1.603 120.743 119.070 0.116 0.000 2.395 53 H HA 0.072 4.629 4.556 0.000 0.000 0.299 53 H C 2.432 177.797 175.328 0.061 0.000 1.070 53 H CA 1.345 57.447 56.048 0.088 0.000 1.356 53 H CB -0.057 29.771 29.762 0.111 0.000 1.401 53 H HN 0.318 nan 8.280 nan 0.000 0.524 54 R N 0.214 120.773 120.500 0.100 0.000 2.080 54 R HA -0.119 4.221 4.340 0.001 0.000 0.236 54 R C 2.600 178.882 176.300 -0.030 0.000 1.137 54 R CA 1.649 57.766 56.100 0.029 0.000 0.943 54 R CB -0.699 29.626 30.300 0.041 0.000 0.846 54 R HN 0.377 nan 8.270 nan 0.000 0.431 55 G N 1.773 110.574 108.800 0.001 0.000 2.553 55 G HA2 -0.340 3.620 3.960 0.001 0.000 0.218 55 G HA3 -0.340 3.620 3.960 0.001 0.000 0.218 55 G C 1.311 176.178 174.900 -0.054 0.000 1.195 55 G CA 1.018 46.110 45.100 -0.013 0.000 0.779 55 G HN 0.353 nan 8.290 nan 0.000 0.577 56 L N 0.846 122.017 121.223 -0.087 0.000 1.991 56 L HA -0.148 4.192 4.340 0.001 0.000 0.221 56 L C 2.808 179.589 176.870 -0.147 0.000 1.079 56 L CA 1.744 56.507 54.840 -0.128 0.000 0.778 56 L CB -0.944 40.992 42.059 -0.205 0.000 0.893 56 L HN 0.299 nan 8.230 nan 0.000 0.437 57 L N -1.422 119.672 121.223 -0.216 0.000 1.978 57 L HA -0.353 3.988 4.340 0.001 0.000 0.218 57 L C 2.679 179.506 176.870 -0.072 0.000 1.075 57 L CA 2.346 57.102 54.840 -0.141 0.000 0.767 57 L CB -0.569 41.421 42.059 -0.114 0.000 0.890 57 L HN 0.387 nan 8.230 nan 0.000 0.434 58 M N -1.336 118.231 119.600 -0.054 0.000 2.108 58 M HA -0.329 4.151 4.480 0.001 0.000 0.257 58 M C 2.397 178.677 176.300 -0.034 0.000 1.071 58 M CA 1.996 57.276 55.300 -0.034 0.000 1.093 58 M CB -0.387 32.198 32.600 -0.025 0.000 1.345 58 M HN 0.280 nan 8.290 nan 0.000 0.403 59 M N -0.628 118.947 119.600 -0.042 0.000 2.065 59 M HA -0.204 4.276 4.480 0.001 0.000 0.259 59 M C 2.134 178.412 176.300 -0.037 0.000 1.069 59 M CA 1.498 56.775 55.300 -0.038 0.000 1.110 59 M CB -0.478 32.097 32.600 -0.041 0.000 1.328 59 M HN 0.141 nan 8.290 nan 0.000 0.405 60 V N 0.057 119.946 119.914 -0.043 0.000 2.332 60 V HA -0.209 3.912 4.120 0.001 0.000 0.248 60 V C 2.525 178.607 176.094 -0.020 0.000 1.055 60 V CA 2.109 64.389 62.300 -0.033 0.000 1.038 60 V CB -1.953 29.848 31.823 -0.038 0.000 0.651 60 V HN 0.652 nan 8.190 nan 0.000 0.450 61 G N -0.688 108.100 108.800 -0.021 0.000 2.480 61 G HA2 -0.384 3.576 3.960 0.001 0.000 0.216 61 G HA3 -0.384 3.576 3.960 0.001 0.000 0.216 61 G C 1.497 176.393 174.900 -0.007 0.000 1.200 61 G CA 1.227 46.321 45.100 -0.011 0.000 0.782 61 G HN 0.488 nan 8.290 nan 0.000 0.554 62 Q N 0.303 120.095 119.800 -0.014 0.000 2.096 62 Q HA -0.161 4.179 4.340 0.001 0.000 0.208 62 Q C 2.518 178.513 176.000 -0.009 0.000 0.993 62 Q CA 2.226 58.020 55.803 -0.014 0.000 0.862 62 Q CB -0.409 28.316 28.738 -0.022 0.000 0.915 62 Q HN 0.537 nan 8.270 nan 0.000 0.416 63 R N -0.380 120.112 120.500 -0.013 0.000 2.127 63 R HA -0.167 4.173 4.340 0.001 0.000 0.238 63 R C 2.377 178.686 176.300 0.015 0.000 1.134 63 R CA 1.547 57.642 56.100 -0.010 0.000 0.975 63 R CB -0.180 30.105 30.300 -0.023 0.000 0.865 63 R HN 0.279 nan 8.270 nan 0.000 0.447 64 R N 0.226 120.737 120.500 0.018 0.000 2.061 64 R HA -0.159 4.182 4.340 0.001 0.000 0.230 64 R C 2.045 178.375 176.300 0.050 0.000 1.140 64 R CA 1.650 57.772 56.100 0.037 0.000 0.940 64 R CB -0.127 30.189 30.300 0.026 0.000 0.839 64 R HN 0.049 nan 8.270 nan 0.000 0.429 65 R N 0.606 121.128 120.500 0.036 0.000 2.143 65 R HA -0.203 4.137 4.340 0.001 0.000 0.239 65 R C 2.267 178.617 176.300 0.083 0.000 1.126 65 R CA 1.962 58.090 56.100 0.046 0.000 0.927 65 R CB -1.239 29.074 30.300 0.021 0.000 0.860 65 R HN 0.193 nan 8.270 nan 0.000 0.433 66 L N 0.274 121.537 121.223 0.066 0.000 1.997 66 L HA -0.209 4.132 4.340 0.001 0.000 0.216 66 L C 2.317 179.289 176.870 0.170 0.000 1.074 66 L CA 1.728 56.630 54.840 0.103 0.000 0.763 66 L CB -0.819 41.267 42.059 0.045 0.000 0.890 66 L HN 0.183 nan 8.230 nan 0.000 0.434 67 L N -1.178 120.130 121.223 0.142 0.000 2.079 67 L HA -0.251 4.089 4.340 0.001 0.000 0.210 67 L C 2.782 179.763 176.870 0.185 0.000 1.081 67 L CA 1.359 56.330 54.840 0.220 0.000 0.752 67 L CB -0.533 41.664 42.059 0.230 0.000 0.896 67 L HN 0.310 nan 8.230 nan 0.000 0.433 68 R N -0.667 119.899 120.500 0.110 0.000 2.075 68 R HA -0.233 4.107 4.340 0.001 0.000 0.232 68 R C 2.494 178.805 176.300 0.018 0.000 1.126 68 R CA 1.635 57.751 56.100 0.025 0.000 0.963 68 R CB -0.455 29.867 30.300 0.036 0.000 0.858 68 R HN 0.267 nan 8.270 nan 0.000 0.435 69 Y N 1.245 121.540 120.300 -0.008 0.000 2.070 69 Y HA -0.254 4.296 4.550 0.001 0.000 0.280 69 Y C 2.048 177.945 175.900 -0.005 0.000 1.148 69 Y CA 2.043 60.138 58.100 -0.008 0.000 1.125 69 Y CB -0.593 37.870 38.460 0.004 0.000 0.975 69 Y HN 0.137 nan 8.280 nan 0.000 0.492 70 L N 0.430 121.696 121.223 0.072 0.000 2.261 70 L HA -0.236 4.105 4.340 0.001 0.000 0.216 70 L C 2.531 179.362 176.870 -0.065 0.000 1.114 70 L CA 1.950 56.796 54.840 0.010 0.000 0.777 70 L CB -0.471 41.703 42.059 0.191 0.000 0.910 70 L HN 0.529 nan 8.230 nan 0.000 0.440 71 Q N -0.325 119.383 119.800 -0.152 0.000 2.123 71 Q HA -0.231 4.110 4.340 0.001 0.000 0.196 71 Q C 2.347 178.171 176.000 -0.293 0.000 0.958 71 Q CA 1.090 56.653 55.803 -0.399 0.000 0.841 71 Q CB -0.081 28.144 28.738 -0.854 0.000 0.915 71 Q HN 0.465 nan 8.270 nan 0.000 0.455 72 R N -0.293 120.050 120.500 -0.262 0.000 2.148 72 R HA -0.096 4.245 4.340 0.001 0.000 0.227 72 R C 1.402 177.555 176.300 -0.245 0.000 1.103 72 R CA 1.315 57.281 56.100 -0.224 0.000 0.983 72 R CB 0.273 30.462 30.300 -0.185 0.000 0.874 72 R HN 0.218 nan 8.270 nan 0.000 0.451 73 E N -0.379 119.617 120.200 -0.340 0.000 2.340 73 E HA 0.013 4.364 4.350 0.001 0.000 0.198 73 E C -0.501 175.995 176.600 -0.174 0.000 0.961 73 E CA 0.444 56.654 56.400 -0.316 0.000 0.905 73 E CB 0.647 30.007 29.700 -0.567 0.000 0.884 73 E HN 0.169 nan 8.360 nan 0.000 0.491 74 D N -0.166 120.152 120.400 -0.137 0.000 2.445 74 D HA 0.081 4.721 4.640 0.001 0.000 0.236 74 D C -2.141 174.152 176.300 -0.012 0.000 1.315 74 D CA -1.475 52.493 54.000 -0.052 0.000 0.924 74 D CB 1.330 42.121 40.800 -0.015 0.000 1.447 74 D HN -0.187 nan 8.370 nan 0.000 0.532 75 P HA -0.154 nan 4.420 nan 0.000 0.221 75 P C 1.048 178.402 177.300 0.090 0.000 1.145 75 P CA 0.769 63.871 63.100 0.004 0.000 0.795 75 P CB 0.829 32.511 31.700 -0.031 0.000 0.775 76 E N 2.009 122.245 120.200 0.061 0.000 2.015 76 E HA -0.166 4.184 4.350 0.001 0.000 0.191 76 E C 1.910 178.561 176.600 0.085 0.000 0.991 76 E CA 1.216 57.655 56.400 0.065 0.000 0.802 76 E CB -0.706 29.018 29.700 0.041 0.000 0.759 76 E HN 0.240 nan 8.360 nan 0.000 0.447 77 R N -0.348 120.203 120.500 0.085 0.000 2.541 77 R HA 0.023 4.363 4.340 0.001 0.000 0.245 77 R C 1.081 177.454 176.300 0.121 0.000 1.154 77 R CA 0.165 56.316 56.100 0.086 0.000 1.179 77 R CB -0.381 29.961 30.300 0.071 0.000 1.189 77 R HN 0.259 nan 8.270 nan 0.000 0.526 78 Y N 1.807 122.114 120.300 0.010 0.000 2.259 78 Y HA 0.150 4.700 4.550 0.001 0.000 0.285 78 Y C 1.980 177.888 175.900 0.014 0.000 1.130 78 Y CA 0.604 58.709 58.100 0.007 0.000 1.144 78 Y CB 0.128 38.585 38.460 -0.005 0.000 1.093 78 Y HN -0.123 nan 8.280 nan 0.000 0.507 79 R N 0.851 121.390 120.500 0.064 0.000 2.133 79 R HA -0.214 4.126 4.340 0.001 0.000 0.247 79 R C 2.338 178.600 176.300 -0.064 0.000 1.151 79 R CA 1.365 57.445 56.100 -0.033 0.000 0.971 79 R CB -0.870 29.465 30.300 0.058 0.000 0.866 79 R HN 0.452 nan 8.270 nan 0.000 0.447 80 A N 1.824 124.638 122.820 -0.010 0.000 1.828 80 A HA -0.175 4.145 4.320 0.001 0.000 0.215 80 A C 2.158 179.743 177.584 0.002 0.000 1.203 80 A CA 1.349 53.391 52.037 0.008 0.000 0.614 80 A CB -0.727 18.295 19.000 0.037 0.000 0.844 80 A HN 0.251 nan 8.150 nan 0.000 0.445 81 L N -0.420 120.797 121.223 -0.011 0.000 2.042 81 L HA -0.154 4.187 4.340 0.001 0.000 0.210 81 L C 2.158 178.971 176.870 -0.095 0.000 1.076 81 L CA 1.915 56.748 54.840 -0.011 0.000 0.749 81 L CB -0.509 41.525 42.059 -0.041 0.000 0.893 81 L HN 0.492 nan 8.230 nan 0.000 0.432 82 I N -0.237 120.191 120.570 -0.236 0.000 2.110 82 I HA -0.279 3.892 4.170 0.001 0.000 0.236 82 I C 2.434 178.474 176.117 -0.130 0.000 1.068 82 I CA 2.038 63.182 61.300 -0.260 0.000 1.333 82 I CB -0.681 37.027 38.000 -0.487 0.000 1.054 82 I HN 0.582 nan 8.210 nan 0.000 0.402 83 E N 0.946 121.083 120.200 -0.105 0.000 2.085 83 E HA -0.246 4.104 4.350 0.001 0.000 0.194 83 E C 1.363 177.960 176.600 -0.004 0.000 0.994 83 E CA 1.237 57.610 56.400 -0.045 0.000 0.801 83 E CB -0.059 29.622 29.700 -0.031 0.000 0.743 83 E HN 0.407 nan 8.360 nan 0.000 0.453 84 K N 0.284 120.699 120.400 0.024 0.000 2.968 84 K HA 0.102 4.422 4.320 0.001 0.000 0.249 84 K C 0.741 177.442 176.600 0.169 0.000 1.062 84 K CA -0.016 56.318 56.287 0.078 0.000 1.215 84 K CB 0.291 32.839 32.500 0.081 0.000 1.097 84 K HN 0.239 nan 8.250 nan 0.000 0.462 85 L N -1.819 119.455 121.223 0.086 0.000 4.379 85 L HA 0.099 4.440 4.340 0.001 0.000 0.437 85 L C -0.127 176.745 176.870 0.004 0.000 0.984 85 L CA 0.143 55.022 54.840 0.066 0.000 1.693 85 L CB 0.836 42.867 42.059 -0.046 0.000 1.966 85 L HN 0.376 nan 8.230 nan 0.000 0.629 86 G N 2.734 111.528 108.800 -0.011 0.000 2.460 86 G HA2 -0.245 3.715 3.960 0.001 0.000 0.259 86 G HA3 -0.245 3.715 3.960 0.001 0.000 0.259 86 G C -0.360 174.520 174.900 -0.034 0.000 0.959 86 G CA 0.796 45.884 45.100 -0.020 0.000 1.330 86 G HN 0.657 nan 8.290 nan 0.000 0.451 87 I N -3.051 117.487 120.570 -0.052 0.000 3.627 87 I HA 0.842 5.012 4.170 0.001 0.000 0.303 87 I C 0.656 176.747 176.117 -0.044 0.000 1.209 87 I CA -1.382 59.889 61.300 -0.048 0.000 1.132 87 I CB 0.896 38.860 38.000 -0.061 0.000 1.290 87 I HN 0.301 nan 8.210 nan 0.000 0.437 88 R N 1.341 121.823 120.500 -0.030 0.000 3.127 88 R HA -0.104 4.236 4.340 0.001 0.000 0.247 88 R C -0.562 175.743 176.300 0.009 0.000 0.896 88 R CA 0.848 56.949 56.100 0.001 0.000 0.624 88 R CB -1.909 28.395 30.300 0.006 0.000 1.154 88 R HN 1.131 nan 8.270 nan 0.000 0.474 89 G N 0.000 108.805 108.800 0.008 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 89 G CA 0.000 45.106 45.100 0.010 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925