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 2uu9_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 0.000 177.282 177.300 -0.030 0.000 1.155 2 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 2 P CB 0.000 31.677 31.700 -0.039 0.000 0.726 3 I N 0.932 121.486 120.570 -0.027 0.000 2.599 3 I HA 0.261 4.431 4.170 0.000 0.000 0.285 3 I C -0.108 175.998 176.117 -0.019 0.000 1.168 3 I CA -0.381 60.906 61.300 -0.022 0.000 1.060 3 I CB 2.138 40.123 38.000 -0.025 0.000 1.249 3 I HN 0.500 nan 8.210 nan 0.000 0.442 4 T N 1.353 115.899 114.554 -0.014 0.000 2.868 4 T HA 0.295 4.645 4.350 0.000 0.000 0.292 4 T C 1.083 175.777 174.700 -0.010 0.000 1.028 4 T CA -0.606 61.488 62.100 -0.011 0.000 1.059 4 T CB 1.728 70.591 68.868 -0.007 0.000 0.991 4 T HN 0.409 nan 8.240 nan 0.000 0.531 5 K N 0.888 121.283 120.400 -0.008 0.000 2.059 5 K HA -0.172 4.148 4.320 0.000 0.000 0.212 5 K C 2.433 179.031 176.600 -0.004 0.000 1.050 5 K CA 1.974 58.257 56.287 -0.006 0.000 0.927 5 K CB -0.299 32.198 32.500 -0.004 0.000 0.714 5 K HN 0.773 nan 8.250 nan 0.000 0.447 6 E N 1.164 121.363 120.200 -0.002 0.000 2.033 6 E HA -0.265 4.085 4.350 0.000 0.000 0.199 6 E C 1.898 178.500 176.600 0.002 0.000 1.011 6 E CA 1.720 58.121 56.400 0.002 0.000 0.815 6 E CB -0.675 29.027 29.700 0.002 0.000 0.755 6 E HN 0.506 nan 8.360 nan 0.000 0.451 7 E N 1.144 121.343 120.200 -0.001 0.000 2.033 7 E HA -0.233 4.117 4.350 0.000 0.000 0.199 7 E C 2.118 178.715 176.600 -0.005 0.000 1.011 7 E CA 1.703 58.102 56.400 -0.002 0.000 0.815 7 E CB -0.228 29.468 29.700 -0.006 0.000 0.755 7 E HN 0.079 nan 8.360 nan 0.000 0.451 8 K N 1.113 121.506 120.400 -0.011 0.000 2.032 8 K HA -0.266 4.054 4.320 0.000 0.000 0.218 8 K C 2.260 178.855 176.600 -0.009 0.000 1.054 8 K CA 1.808 58.084 56.287 -0.017 0.000 0.941 8 K CB -0.230 32.260 32.500 -0.017 0.000 0.720 8 K HN -0.009 nan 8.250 nan 0.000 0.449 9 Q N 0.504 120.302 119.800 -0.002 0.000 2.096 9 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 9 Q C 1.996 178.005 176.000 0.016 0.000 0.982 9 Q CA 1.427 57.233 55.803 0.005 0.000 0.850 9 Q CB -0.410 28.332 28.738 0.006 0.000 0.901 9 Q HN 0.280 nan 8.270 nan 0.000 0.422 10 K N 0.848 121.259 120.400 0.019 0.000 1.977 10 K HA -0.142 4.178 4.320 0.000 0.000 0.218 10 K C 2.053 178.690 176.600 0.060 0.000 1.051 10 K CA 1.595 57.903 56.287 0.034 0.000 0.953 10 K CB -1.063 31.456 32.500 0.031 0.000 0.727 10 K HN 0.169 nan 8.250 nan 0.000 0.445 11 V N 1.748 121.694 119.914 0.053 0.000 2.370 11 V HA -0.265 3.855 4.120 0.000 0.000 0.252 11 V C 2.434 178.591 176.094 0.104 0.000 1.068 11 V CA 2.019 64.365 62.300 0.076 0.000 1.061 11 V CB -0.250 31.545 31.823 -0.046 0.000 0.656 11 V HN 0.382 nan 8.190 nan 0.000 0.455 12 I N -0.268 120.327 120.570 0.041 0.000 2.099 12 I HA -0.346 3.824 4.170 0.000 0.000 0.239 12 I C 2.753 178.914 176.117 0.073 0.000 1.066 12 I CA 2.454 63.776 61.300 0.037 0.000 1.324 12 I CB -0.627 37.375 38.000 0.004 0.000 1.037 12 I HN 0.411 nan 8.210 nan 0.000 0.401 13 Q N 0.415 120.247 119.800 0.054 0.000 2.014 13 Q HA -0.309 4.031 4.340 0.000 0.000 0.207 13 Q C 2.065 178.100 176.000 0.058 0.000 0.993 13 Q CA 2.075 57.901 55.803 0.039 0.000 0.850 13 Q CB -0.406 28.350 28.738 0.029 0.000 0.916 13 Q HN 0.350 nan 8.270 nan 0.000 0.417 14 E N 0.120 120.380 120.200 0.101 0.000 2.339 14 E HA -0.196 4.154 4.350 0.000 0.000 0.201 14 E C 0.711 177.306 176.600 -0.008 0.000 1.015 14 E CA 1.277 57.727 56.400 0.083 0.000 0.841 14 E CB -0.049 29.762 29.700 0.186 0.000 0.754 14 E HN 0.368 nan 8.360 nan 0.000 0.508 15 F N -0.907 119.019 119.950 -0.040 0.000 2.789 15 F HA 0.484 5.011 4.527 0.000 0.000 0.320 15 F C 0.836 176.589 175.800 -0.079 0.000 1.079 15 F CA 0.133 58.104 58.000 -0.048 0.000 1.205 15 F CB -0.143 38.833 39.000 -0.040 0.000 1.046 15 F HN 0.011 nan 8.300 nan 0.000 0.586 16 A N 1.079 123.915 122.820 0.027 0.000 2.565 16 A HA 0.072 4.392 4.320 0.000 0.000 0.237 16 A C 1.497 178.983 177.584 -0.164 0.000 1.053 16 A CA -0.152 51.807 52.037 -0.130 0.000 0.755 16 A CB 0.302 19.193 19.000 -0.182 0.000 0.980 16 A HN 0.237 nan 8.150 nan 0.000 0.506 17 R N 0.635 120.983 120.500 -0.253 0.000 2.285 17 R HA 0.031 4.371 4.340 0.000 0.000 0.213 17 R C -0.408 175.916 176.300 0.041 0.000 1.068 17 R CA 0.925 56.970 56.100 -0.091 0.000 1.004 17 R CB -0.897 29.404 30.300 0.002 0.000 0.873 17 R HN 0.833 nan 8.270 nan 0.000 0.467 18 F N -2.721 117.242 119.950 0.021 0.000 2.842 18 F HA 0.413 4.940 4.527 0.000 0.000 0.319 18 F C -3.035 172.776 175.800 0.018 0.000 1.159 18 F CA -3.148 54.861 58.000 0.015 0.000 0.902 18 F CB 0.427 39.436 39.000 0.014 0.000 1.311 18 F HN -0.279 nan 8.300 nan 0.000 0.453 19 P HA 0.285 nan 4.420 nan 0.000 0.263 19 P C 0.646 178.117 177.300 0.286 0.000 1.195 19 P CA 1.597 64.821 63.100 0.208 0.000 0.762 19 P CB 0.867 32.665 31.700 0.163 0.000 0.799 20 G N 2.614 111.480 108.800 0.111 0.000 2.213 20 G HA2 -0.227 3.733 3.960 0.000 0.000 0.236 20 G HA3 -0.227 3.733 3.960 0.000 0.000 0.236 20 G C 0.160 175.067 174.900 0.011 0.000 0.991 20 G CA 0.135 45.304 45.100 0.115 0.000 0.629 20 G HN 0.688 nan 8.290 nan 0.000 0.517 21 D N 1.646 121.861 120.400 -0.308 0.000 2.349 21 D HA 0.432 5.072 4.640 0.000 0.000 0.266 21 D C 1.742 177.899 176.300 -0.237 0.000 1.293 21 D CA 1.073 54.727 54.000 -0.578 0.000 0.926 21 D CB 0.543 40.600 40.800 -1.238 0.000 1.090 21 D HN 0.416 nan 8.370 nan 0.000 0.502 22 T N -0.101 114.386 114.554 -0.112 0.000 2.999 22 T HA 0.214 4.564 4.350 0.000 0.000 0.247 22 T C 1.434 176.109 174.700 -0.042 0.000 1.012 22 T CA 0.142 62.208 62.100 -0.057 0.000 1.048 22 T CB 0.347 69.203 68.868 -0.020 0.000 1.020 22 T HN 0.294 nan 8.240 nan 0.000 0.478 23 G N 2.280 111.061 108.800 -0.030 0.000 3.936 23 G HA2 0.412 4.372 3.960 0.000 0.000 0.296 23 G HA3 0.412 4.372 3.960 0.000 0.000 0.296 23 G C 0.310 175.211 174.900 0.002 0.000 1.121 23 G CA -0.111 44.983 45.100 -0.010 0.000 0.899 23 G HN 0.645 nan 8.290 nan 0.000 0.542 24 S N -1.084 114.607 115.700 -0.015 0.000 2.600 24 S HA 0.218 4.688 4.470 0.000 0.000 0.265 24 S C 1.558 176.188 174.600 0.051 0.000 1.325 24 S CA 0.498 58.711 58.200 0.021 0.000 1.002 24 S CB 1.279 64.469 63.200 -0.018 0.000 0.921 24 S HN -0.008 nan 8.310 nan 0.000 0.554 25 T N 1.646 116.260 114.554 0.099 0.000 2.720 25 T HA -0.121 4.229 4.350 0.000 0.000 0.268 25 T C 1.583 176.343 174.700 0.100 0.000 1.037 25 T CA 2.147 64.322 62.100 0.125 0.000 1.144 25 T CB -0.564 68.428 68.868 0.206 0.000 0.864 25 T HN 0.763 nan 8.240 nan 0.000 0.444 26 E N 0.417 120.681 120.200 0.107 0.000 2.017 26 E HA -0.087 4.263 4.350 0.000 0.000 0.193 26 E C 2.385 179.041 176.600 0.093 0.000 0.997 26 E CA 0.938 57.425 56.400 0.146 0.000 0.804 26 E CB -0.593 29.228 29.700 0.201 0.000 0.757 26 E HN 0.187 nan 8.360 nan 0.000 0.448 27 V N 1.091 121.045 119.914 0.068 0.000 2.250 27 V HA -0.400 3.720 4.120 0.000 0.000 0.250 27 V C 2.278 178.335 176.094 -0.062 0.000 1.060 27 V CA 2.347 64.649 62.300 0.003 0.000 1.030 27 V CB -0.750 31.064 31.823 -0.014 0.000 0.643 27 V HN 0.327 nan 8.190 nan 0.000 0.445 28 Q N -0.582 119.200 119.800 -0.030 0.000 1.975 28 Q HA -0.197 4.143 4.340 0.000 0.000 0.205 28 Q C 2.363 178.326 176.000 -0.061 0.000 0.990 28 Q CA 2.201 57.981 55.803 -0.038 0.000 0.845 28 Q CB -0.571 28.161 28.738 -0.009 0.000 0.913 28 Q HN 0.526 nan 8.270 nan 0.000 0.420 29 V N 1.278 121.171 119.914 -0.034 0.000 2.317 29 V HA -0.375 3.745 4.120 0.000 0.000 0.251 29 V C 2.250 178.260 176.094 -0.140 0.000 1.065 29 V CA 2.001 64.275 62.300 -0.044 0.000 1.049 29 V CB -1.184 30.645 31.823 0.010 0.000 0.651 29 V HN 0.484 nan 8.190 nan 0.000 0.450 30 A N -0.358 122.300 122.820 -0.269 0.000 1.834 30 A HA -0.192 4.128 4.320 0.000 0.000 0.216 30 A C 2.110 179.493 177.584 -0.335 0.000 1.203 30 A CA 2.058 53.763 52.037 -0.553 0.000 0.621 30 A CB -0.811 17.515 19.000 -1.122 0.000 0.841 30 A HN 0.376 nan 8.150 nan 0.000 0.446 31 L N -0.315 120.761 121.223 -0.244 0.000 2.034 31 L HA -0.234 4.106 4.340 0.000 0.000 0.217 31 L C 2.596 179.400 176.870 -0.110 0.000 1.077 31 L CA 1.715 56.466 54.840 -0.149 0.000 0.769 31 L CB -1.043 40.956 42.059 -0.100 0.000 0.890 31 L HN 0.437 nan 8.230 nan 0.000 0.435 32 L N -1.351 119.816 121.223 -0.094 0.000 2.013 32 L HA -0.303 4.037 4.340 0.000 0.000 0.212 32 L C 2.346 179.180 176.870 -0.061 0.000 1.073 32 L CA 1.966 56.769 54.840 -0.062 0.000 0.753 32 L CB -0.721 41.311 42.059 -0.044 0.000 0.890 32 L HN 0.356 nan 8.230 nan 0.000 0.432 33 T N 0.099 114.603 114.554 -0.084 0.000 2.759 33 T HA -0.257 4.093 4.350 0.000 0.000 0.269 33 T C 1.877 176.540 174.700 -0.061 0.000 1.042 33 T CA 1.186 63.244 62.100 -0.071 0.000 1.140 33 T CB -0.267 68.542 68.868 -0.099 0.000 0.864 33 T HN 0.252 nan 8.240 nan 0.000 0.455 34 L N 0.679 121.853 121.223 -0.082 0.000 1.989 34 L HA -0.176 4.164 4.340 0.000 0.000 0.211 34 L C 2.866 179.715 176.870 -0.035 0.000 1.071 34 L CA 1.706 56.510 54.840 -0.060 0.000 0.749 34 L CB -0.267 41.748 42.059 -0.073 0.000 0.890 34 L HN 0.248 nan 8.230 nan 0.000 0.431 35 R N -0.057 120.421 120.500 -0.036 0.000 2.088 35 R HA -0.218 4.122 4.340 0.000 0.000 0.232 35 R C 2.191 178.488 176.300 -0.005 0.000 1.136 35 R CA 1.892 57.979 56.100 -0.023 0.000 0.926 35 R CB -0.715 29.570 30.300 -0.026 0.000 0.837 35 R HN 0.357 nan 8.270 nan 0.000 0.429 36 I N 1.456 122.023 120.570 -0.005 0.000 2.143 36 I HA -0.400 3.770 4.170 0.000 0.000 0.245 36 I C 1.832 177.963 176.117 0.024 0.000 1.068 36 I CA 1.855 63.162 61.300 0.012 0.000 1.326 36 I CB -0.561 37.442 38.000 0.005 0.000 1.028 36 I HN 0.350 nan 8.210 nan 0.000 0.412 37 N N -0.088 118.619 118.700 0.011 0.000 2.142 37 N HA -0.200 4.540 4.740 0.000 0.000 0.186 37 N C 1.983 177.511 175.510 0.030 0.000 1.023 37 N CA 0.746 53.807 53.050 0.019 0.000 0.852 37 N CB -0.106 38.385 38.487 0.006 0.000 0.998 37 N HN 0.216 nan 8.380 nan 0.000 0.424 38 R N 1.058 121.571 120.500 0.021 0.000 2.081 38 R HA -0.001 4.339 4.340 0.000 0.000 0.235 38 R C 2.101 178.437 176.300 0.060 0.000 1.131 38 R CA 0.819 56.935 56.100 0.027 0.000 0.960 38 R CB -0.289 30.012 30.300 0.001 0.000 0.856 38 R HN 0.190 nan 8.270 nan 0.000 0.436 39 L N 0.139 121.399 121.223 0.062 0.000 2.109 39 L HA -0.047 4.293 4.340 0.000 0.000 0.207 39 L C 1.618 178.582 176.870 0.155 0.000 1.086 39 L CA 1.787 56.696 54.840 0.116 0.000 0.760 39 L CB -0.688 41.421 42.059 0.084 0.000 0.910 39 L HN 0.251 nan 8.230 nan 0.000 0.437 40 S N 0.135 115.896 115.700 0.102 0.000 2.368 40 S HA -0.205 4.265 4.470 0.000 0.000 0.225 40 S C 1.721 176.371 174.600 0.082 0.000 1.030 40 S CA 1.438 59.691 58.200 0.088 0.000 0.999 40 S CB -0.064 63.173 63.200 0.062 0.000 0.844 40 S HN 0.406 nan 8.310 nan 0.000 0.459 41 E N 0.780 121.032 120.200 0.086 0.000 2.077 41 E HA -0.173 4.177 4.350 0.000 0.000 0.193 41 E C 1.816 178.487 176.600 0.119 0.000 0.989 41 E CA 1.343 57.792 56.400 0.082 0.000 0.800 41 E CB -0.318 29.426 29.700 0.073 0.000 0.746 41 E HN 0.673 nan 8.360 nan 0.000 0.452 42 H N -0.067 119.039 119.070 0.060 0.000 2.352 42 H HA -0.047 4.509 4.556 0.000 0.000 0.299 42 H C 1.774 177.184 175.328 0.136 0.000 1.097 42 H CA 1.934 58.037 56.048 0.091 0.000 1.311 42 H CB -0.261 29.520 29.762 0.032 0.000 1.377 42 H HN 0.183 nan 8.280 nan 0.000 0.504 43 L N 0.036 121.207 121.223 -0.087 0.000 2.141 43 L HA -0.099 4.241 4.340 0.000 0.000 0.209 43 L C 2.402 179.219 176.870 -0.089 0.000 1.094 43 L CA 1.224 55.976 54.840 -0.147 0.000 0.763 43 L CB -0.380 41.669 42.059 -0.017 0.000 0.908 43 L HN 0.279 nan 8.230 nan 0.000 0.437 44 K N -0.131 120.248 120.400 -0.035 0.000 2.152 44 K HA -0.124 4.196 4.320 0.000 0.000 0.206 44 K C 2.005 178.569 176.600 -0.061 0.000 1.048 44 K CA 1.088 57.354 56.287 -0.034 0.000 0.933 44 K CB -0.086 32.409 32.500 -0.008 0.000 0.721 44 K HN 0.145 nan 8.250 nan 0.000 0.447 45 V N 0.219 120.095 119.914 -0.065 0.000 2.300 45 V HA -0.127 3.993 4.120 0.000 0.000 0.241 45 V C 0.388 176.315 176.094 -0.279 0.000 1.034 45 V CA 1.168 63.379 62.300 -0.149 0.000 1.021 45 V CB -0.381 31.379 31.823 -0.104 0.000 0.662 45 V HN 0.247 nan 8.190 nan 0.000 0.458 46 H N 0.610 119.539 119.070 -0.234 0.000 2.788 46 H HA 0.308 4.864 4.556 0.000 0.000 0.254 46 H C 0.935 176.118 175.328 -0.242 0.000 1.541 46 H CA -0.246 55.659 56.048 -0.239 0.000 1.295 46 H CB 0.067 29.646 29.762 -0.305 0.000 1.592 46 H HN 0.275 nan 8.280 nan 0.000 0.545 47 K N 1.086 121.424 120.400 -0.103 0.000 2.365 47 K HA -0.045 4.275 4.320 0.000 0.000 0.199 47 K C 1.156 177.659 176.600 -0.163 0.000 1.045 47 K CA 0.671 56.896 56.287 -0.103 0.000 0.962 47 K CB 0.309 32.765 32.500 -0.072 0.000 0.759 47 K HN 0.158 nan 8.250 nan 0.000 0.469 48 K N 1.023 121.299 120.400 -0.207 0.000 2.444 48 K HA -0.019 4.301 4.320 0.000 0.000 0.193 48 K C 0.246 176.541 176.600 -0.507 0.000 1.024 48 K CA 0.421 56.457 56.287 -0.418 0.000 1.077 48 K CB 0.094 32.471 32.500 -0.205 0.000 0.833 48 K HN 0.042 nan 8.250 nan 0.000 0.517 49 D N 1.291 121.545 120.400 -0.244 0.000 2.801 49 D HA -0.034 4.606 4.640 0.000 0.000 0.232 49 D C 0.928 177.238 176.300 0.016 0.000 1.128 49 D CA 0.066 54.019 54.000 -0.078 0.000 1.003 49 D CB -0.056 40.744 40.800 0.000 0.000 1.110 49 D HN 0.091 nan 8.370 nan 0.000 0.477 50 H N 0.702 119.864 119.070 0.153 0.000 2.352 50 H HA -0.141 4.415 4.556 0.000 0.000 0.299 50 H C 1.327 176.765 175.328 0.184 0.000 1.097 50 H CA 1.330 57.469 56.048 0.153 0.000 1.311 50 H CB -0.322 29.500 29.762 0.100 0.000 1.377 50 H HN 0.522 nan 8.280 nan 0.000 0.504 51 H N 0.528 119.712 119.070 0.189 0.000 2.292 51 H HA -0.138 4.418 4.556 0.000 0.000 0.292 51 H C 2.568 177.964 175.328 0.114 0.000 1.100 51 H CA 1.968 58.090 56.048 0.124 0.000 1.238 51 H CB -0.330 29.478 29.762 0.077 0.000 1.355 51 H HN 0.174 nan 8.280 nan 0.000 0.484 52 S N -0.722 115.129 115.700 0.253 0.000 2.370 52 S HA -0.266 4.204 4.470 0.000 0.000 0.226 52 S C 2.018 176.731 174.600 0.189 0.000 1.033 52 S CA 1.327 59.641 58.200 0.191 0.000 1.011 52 S CB -0.471 62.867 63.200 0.229 0.000 0.852 52 S HN 0.637 nan 8.310 nan 0.000 0.457 53 H N 1.420 120.560 119.070 0.117 0.000 2.431 53 H HA -0.167 4.389 4.556 0.000 0.000 0.297 53 H C 2.454 177.816 175.328 0.056 0.000 1.115 53 H CA 1.851 57.953 56.048 0.090 0.000 1.277 53 H CB -0.024 29.804 29.762 0.110 0.000 1.372 53 H HN 0.262 nan 8.280 nan 0.000 0.516 54 R N 0.330 120.804 120.500 -0.043 0.000 2.083 54 R HA -0.094 4.246 4.340 0.000 0.000 0.237 54 R C 2.716 178.950 176.300 -0.110 0.000 1.137 54 R CA 1.625 57.644 56.100 -0.137 0.000 0.951 54 R CB -0.786 29.474 30.300 -0.066 0.000 0.851 54 R HN 0.380 nan 8.270 nan 0.000 0.434 55 G N 1.261 110.041 108.800 -0.033 0.000 2.491 55 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 55 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 55 G C 1.295 176.170 174.900 -0.040 0.000 1.180 55 G CA 0.979 46.067 45.100 -0.021 0.000 0.774 55 G HN 0.340 nan 8.290 nan 0.000 0.562 56 L N 0.116 121.320 121.223 -0.031 0.000 1.991 56 L HA -0.161 4.179 4.340 0.000 0.000 0.221 56 L C 2.701 179.528 176.870 -0.072 0.000 1.079 56 L CA 1.808 56.634 54.840 -0.023 0.000 0.778 56 L CB -0.688 41.398 42.059 0.045 0.000 0.893 56 L HN 0.167 nan 8.230 nan 0.000 0.437 57 L N -1.095 120.023 121.223 -0.175 0.000 2.129 57 L HA -0.249 4.091 4.340 0.000 0.000 0.212 57 L C 2.485 179.306 176.870 -0.081 0.000 1.087 57 L CA 2.010 56.763 54.840 -0.146 0.000 0.757 57 L CB -0.780 41.147 42.059 -0.220 0.000 0.896 57 L HN 0.371 nan 8.230 nan 0.000 0.434 58 M N -2.402 117.153 119.600 -0.076 0.000 2.319 58 M HA -0.159 4.321 4.480 0.000 0.000 0.265 58 M C 2.142 178.423 176.300 -0.032 0.000 1.068 58 M CA 1.396 56.667 55.300 -0.048 0.000 1.118 58 M CB -0.238 32.336 32.600 -0.043 0.000 1.395 58 M HN 0.264 nan 8.290 nan 0.000 0.435 59 M N -0.648 118.935 119.600 -0.028 0.000 2.171 59 M HA -0.105 4.375 4.480 0.000 0.000 0.260 59 M C 2.219 178.512 176.300 -0.012 0.000 1.087 59 M CA 1.030 56.320 55.300 -0.018 0.000 1.154 59 M CB -0.483 32.109 32.600 -0.013 0.000 1.331 59 M HN 0.002 nan 8.290 nan 0.000 0.431 60 V N 0.909 120.817 119.914 -0.010 0.000 2.370 60 V HA -0.269 3.851 4.120 0.000 0.000 0.252 60 V C 2.448 178.542 176.094 0.001 0.000 1.068 60 V CA 2.294 64.594 62.300 -0.000 0.000 1.061 60 V CB -1.536 30.288 31.823 0.002 0.000 0.656 60 V HN 0.706 nan 8.190 nan 0.000 0.455 61 G N -1.525 107.270 108.800 -0.009 0.000 2.430 61 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 61 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 61 G C 1.472 176.371 174.900 -0.002 0.000 1.146 61 G CA 0.733 45.829 45.100 -0.006 0.000 0.793 61 G HN 0.505 nan 8.290 nan 0.000 0.537 62 Q N 0.587 120.383 119.800 -0.006 0.000 2.123 62 Q HA 0.094 4.434 4.340 0.000 0.000 0.199 62 Q C 2.402 178.406 176.000 0.007 0.000 0.966 62 Q CA 1.223 57.023 55.803 -0.005 0.000 0.845 62 Q CB -0.310 28.420 28.738 -0.012 0.000 0.907 62 Q HN 0.468 nan 8.270 nan 0.000 0.439 63 R N -0.427 120.079 120.500 0.010 0.000 2.073 63 R HA -0.062 4.278 4.340 0.000 0.000 0.234 63 R C 2.273 178.599 176.300 0.045 0.000 1.134 63 R CA 1.525 57.639 56.100 0.024 0.000 0.952 63 R CB -0.039 30.272 30.300 0.018 0.000 0.850 63 R HN 0.204 nan 8.270 nan 0.000 0.433 64 R N 0.012 120.536 120.500 0.039 0.000 2.112 64 R HA -0.190 4.150 4.340 0.000 0.000 0.242 64 R C 2.417 178.749 176.300 0.054 0.000 1.137 64 R CA 2.165 58.295 56.100 0.050 0.000 0.944 64 R CB -0.421 29.899 30.300 0.034 0.000 0.857 64 R HN 0.276 nan 8.270 nan 0.000 0.435 65 R N 0.590 121.113 120.500 0.038 0.000 2.096 65 R HA -0.162 4.178 4.340 0.000 0.000 0.240 65 R C 2.418 178.763 176.300 0.074 0.000 1.139 65 R CA 1.585 57.707 56.100 0.037 0.000 0.952 65 R CB -0.566 29.739 30.300 0.008 0.000 0.854 65 R HN 0.248 nan 8.270 nan 0.000 0.436 66 L N 0.515 121.786 121.223 0.080 0.000 1.973 66 L HA -0.167 4.173 4.340 0.000 0.000 0.208 66 L C 2.548 179.532 176.870 0.190 0.000 1.073 66 L CA 1.295 56.218 54.840 0.138 0.000 0.746 66 L CB -0.776 41.344 42.059 0.102 0.000 0.891 66 L HN 0.195 nan 8.230 nan 0.000 0.433 67 L N -0.085 121.235 121.223 0.161 0.000 2.051 67 L HA -0.287 4.053 4.340 0.000 0.000 0.214 67 L C 2.842 179.772 176.870 0.100 0.000 1.076 67 L CA 1.653 56.622 54.840 0.215 0.000 0.758 67 L CB -0.755 41.462 42.059 0.264 0.000 0.890 67 L HN 0.372 nan 8.230 nan 0.000 0.433 68 R N -0.605 119.937 120.500 0.070 0.000 2.127 68 R HA -0.249 4.091 4.340 0.000 0.000 0.238 68 R C 2.445 178.750 176.300 0.008 0.000 1.134 68 R CA 1.770 57.867 56.100 -0.005 0.000 0.975 68 R CB -0.385 29.931 30.300 0.028 0.000 0.865 68 R HN 0.373 nan 8.270 nan 0.000 0.447 69 Y N 0.477 120.752 120.300 -0.043 0.000 2.176 69 Y HA -0.126 4.424 4.550 0.000 0.000 0.291 69 Y C 1.997 177.875 175.900 -0.037 0.000 1.122 69 Y CA 1.104 59.183 58.100 -0.034 0.000 1.128 69 Y CB -0.483 37.973 38.460 -0.007 0.000 1.005 69 Y HN 0.022 nan 8.280 nan 0.000 0.509 70 L N 1.346 122.516 121.223 -0.088 0.000 1.997 70 L HA -0.296 4.044 4.340 0.000 0.000 0.216 70 L C 2.345 179.084 176.870 -0.219 0.000 1.074 70 L CA 2.886 57.626 54.840 -0.166 0.000 0.763 70 L CB -1.363 40.764 42.059 0.114 0.000 0.890 70 L HN 0.642 nan 8.230 nan 0.000 0.434 71 Q N -0.378 119.229 119.800 -0.323 0.000 2.226 71 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 71 Q C 2.184 177.972 176.000 -0.353 0.000 0.975 71 Q CA 1.725 57.164 55.803 -0.608 0.000 0.866 71 Q CB -0.539 27.337 28.738 -1.438 0.000 0.915 71 Q HN 0.383 nan 8.270 nan 0.000 0.440 72 R N -0.444 119.881 120.500 -0.291 0.000 2.240 72 R HA -0.029 4.311 4.340 0.000 0.000 0.203 72 R C 0.788 176.967 176.300 -0.202 0.000 1.011 72 R CA 0.898 56.877 56.100 -0.203 0.000 1.007 72 R CB 0.338 30.559 30.300 -0.132 0.000 0.911 72 R HN 0.347 nan 8.270 nan 0.000 0.468 73 E N -0.288 119.736 120.200 -0.294 0.000 2.244 73 E HA 0.018 4.368 4.350 0.000 0.000 0.196 73 E C -0.133 176.376 176.600 -0.152 0.000 0.939 73 E CA 0.475 56.720 56.400 -0.258 0.000 0.884 73 E CB 0.491 29.920 29.700 -0.452 0.000 0.850 73 E HN 0.157 nan 8.360 nan 0.000 0.481 74 D N 0.180 120.502 120.400 -0.131 0.000 2.823 74 D HA 0.073 4.713 4.640 0.000 0.000 0.255 74 D C -2.147 174.154 176.300 0.002 0.000 1.257 74 D CA -1.501 52.469 54.000 -0.050 0.000 0.803 74 D CB 0.996 41.776 40.800 -0.033 0.000 1.384 74 D HN -0.181 nan 8.370 nan 0.000 0.541 75 P HA -0.196 nan 4.420 nan 0.000 0.224 75 P C 0.849 178.243 177.300 0.157 0.000 1.138 75 P CA 0.963 64.106 63.100 0.071 0.000 0.780 75 P CB 0.725 32.437 31.700 0.020 0.000 0.755 76 E N 0.931 121.187 120.200 0.093 0.000 2.057 76 E HA -0.029 4.321 4.350 0.000 0.000 0.191 76 E C 2.179 178.821 176.600 0.070 0.000 0.959 76 E CA 0.745 57.187 56.400 0.070 0.000 0.828 76 E CB -0.605 29.116 29.700 0.035 0.000 0.800 76 E HN 0.023 nan 8.360 nan 0.000 0.460 77 R N -0.315 120.224 120.500 0.064 0.000 2.211 77 R HA -0.195 4.145 4.340 0.000 0.000 0.240 77 R C 2.141 178.495 176.300 0.089 0.000 1.144 77 R CA 1.361 57.496 56.100 0.058 0.000 0.992 77 R CB -0.606 29.728 30.300 0.056 0.000 0.869 77 R HN 0.296 nan 8.270 nan 0.000 0.462 78 Y N 1.984 122.282 120.300 -0.003 0.000 2.109 78 Y HA -0.139 4.411 4.550 0.000 0.000 0.281 78 Y C 2.194 178.102 175.900 0.014 0.000 1.113 78 Y CA 1.229 59.331 58.100 0.004 0.000 1.098 78 Y CB -0.323 38.130 38.460 -0.011 0.000 0.996 78 Y HN -0.224 nan 8.280 nan 0.000 0.485 79 R N 0.438 120.828 120.500 -0.183 0.000 2.211 79 R HA -0.177 4.163 4.340 0.000 0.000 0.240 79 R C 2.319 178.517 176.300 -0.169 0.000 1.144 79 R CA 1.036 56.986 56.100 -0.250 0.000 0.992 79 R CB -0.592 29.677 30.300 -0.051 0.000 0.869 79 R HN 0.484 nan 8.270 nan 0.000 0.462 80 A N 1.261 124.026 122.820 -0.092 0.000 1.832 80 A HA -0.082 4.238 4.320 0.000 0.000 0.214 80 A C 2.105 179.656 177.584 -0.054 0.000 1.204 80 A CA 0.734 52.736 52.037 -0.058 0.000 0.606 80 A CB -0.667 18.316 19.000 -0.028 0.000 0.849 80 A HN 0.287 nan 8.150 nan 0.000 0.445 81 L N -0.170 121.038 121.223 -0.025 0.000 2.081 81 L HA -0.232 4.108 4.340 0.000 0.000 0.212 81 L C 2.397 179.274 176.870 0.011 0.000 1.080 81 L CA 1.627 56.499 54.840 0.052 0.000 0.754 81 L CB -0.304 41.808 42.059 0.088 0.000 0.893 81 L HN 0.482 nan 8.230 nan 0.000 0.433 82 I N -0.539 119.947 120.570 -0.140 0.000 2.090 82 I HA -0.314 3.856 4.170 0.000 0.000 0.236 82 I C 2.506 178.579 176.117 -0.074 0.000 1.064 82 I CA 1.388 62.593 61.300 -0.157 0.000 1.324 82 I CB -0.447 37.357 38.000 -0.327 0.000 1.044 82 I HN 0.268 nan 8.210 nan 0.000 0.399 83 E N 1.616 121.764 120.200 -0.087 0.000 2.086 83 E HA -0.308 4.042 4.350 0.000 0.000 0.205 83 E C 2.029 178.625 176.600 -0.007 0.000 1.027 83 E CA 1.947 58.319 56.400 -0.047 0.000 0.830 83 E CB -0.202 29.467 29.700 -0.051 0.000 0.751 83 E HN 0.217 nan 8.360 nan 0.000 0.456 84 K N -0.352 120.055 120.400 0.011 0.000 1.977 84 K HA -0.143 4.177 4.320 0.000 0.000 0.218 84 K C 2.286 178.962 176.600 0.127 0.000 1.051 84 K CA 1.901 58.222 56.287 0.057 0.000 0.953 84 K CB -0.438 32.088 32.500 0.043 0.000 0.727 84 K HN 0.184 nan 8.250 nan 0.000 0.445 85 L N -0.195 121.130 121.223 0.170 0.000 2.187 85 L HA -0.084 4.256 4.340 0.000 0.000 0.213 85 L C 0.898 177.795 176.870 0.045 0.000 1.100 85 L CA 0.847 55.753 54.840 0.109 0.000 0.765 85 L CB -0.696 41.395 42.059 0.053 0.000 0.904 85 L HN 0.685 nan 8.230 nan 0.000 0.437 86 G N 0.879 109.694 108.800 0.024 0.000 2.473 86 G HA2 -0.235 3.725 3.960 0.000 0.000 0.289 86 G HA3 -0.235 3.725 3.960 0.000 0.000 0.289 86 G C -0.134 174.765 174.900 -0.001 0.000 1.084 86 G CA 0.141 45.245 45.100 0.006 0.000 1.215 86 G HN 0.277 nan 8.290 nan 0.000 0.527 87 I N -0.419 120.142 120.570 -0.015 0.000 4.317 87 I HA 0.627 4.797 4.170 0.000 0.000 0.222 87 I C 1.522 177.632 176.117 -0.012 0.000 1.154 87 I CA -1.343 59.950 61.300 -0.010 0.000 1.457 87 I CB 0.439 38.433 38.000 -0.010 0.000 1.384 87 I HN 0.381 nan 8.210 nan 0.000 0.453 88 R N 0.083 120.584 120.500 0.001 0.000 3.840 88 R HA -0.166 4.174 4.340 0.000 0.000 0.475 88 R C -0.224 176.087 176.300 0.017 0.000 0.241 88 R CA 1.066 57.176 56.100 0.017 0.000 1.492 88 R CB -1.920 28.380 30.300 0.001 0.000 1.021 88 R HN 0.987 nan 8.270 nan 0.000 0.556 89 G N 0.000 108.812 108.800 0.019 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.110 45.100 0.017 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925