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 3ogy_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 0.000 177.288 177.300 -0.020 0.000 1.155 2 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 2 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 3 I N 0.568 121.130 120.570 -0.013 0.000 2.499 3 I HA 0.534 4.704 4.170 0.000 0.000 0.296 3 I C 0.098 176.213 176.117 -0.004 0.000 0.992 3 I CA -0.248 61.049 61.300 -0.005 0.000 1.297 3 I CB 0.700 38.700 38.000 -0.000 0.000 1.410 3 I HN 0.444 nan 8.210 nan 0.000 0.507 4 T N 2.618 117.171 114.554 -0.001 0.000 2.909 4 T HA 0.325 4.675 4.350 0.000 0.000 0.289 4 T C 1.077 175.779 174.700 0.003 0.000 1.005 4 T CA -0.708 61.392 62.100 -0.000 0.000 1.084 4 T CB 1.200 70.069 68.868 0.001 0.000 0.975 4 T HN 0.775 nan 8.240 nan 0.000 0.509 5 K N 1.681 122.082 120.400 0.002 0.000 2.209 5 K HA -0.132 4.188 4.320 0.000 0.000 0.204 5 K C 1.625 178.229 176.600 0.006 0.000 1.048 5 K CA 1.328 57.617 56.287 0.003 0.000 0.940 5 K CB -0.115 32.386 32.500 0.002 0.000 0.729 5 K HN 0.711 nan 8.250 nan 0.000 0.451 6 E N 1.518 121.721 120.200 0.005 0.000 2.072 6 E HA -0.156 4.194 4.350 0.000 0.000 0.190 6 E C 2.000 178.605 176.600 0.008 0.000 0.982 6 E CA 0.881 57.285 56.400 0.006 0.000 0.803 6 E CB 0.036 29.738 29.700 0.003 0.000 0.755 6 E HN 0.403 nan 8.360 nan 0.000 0.453 7 E N 1.156 121.362 120.200 0.009 0.000 2.204 7 E HA -0.204 4.146 4.350 0.000 0.000 0.194 7 E C 1.954 178.566 176.600 0.021 0.000 0.989 7 E CA 0.808 57.216 56.400 0.013 0.000 0.824 7 E CB 0.156 29.863 29.700 0.012 0.000 0.756 7 E HN 0.031 nan 8.360 nan 0.000 0.477 8 K N -0.063 120.348 120.400 0.018 0.000 2.031 8 K HA -0.156 4.164 4.320 0.000 0.000 0.205 8 K C 2.224 178.841 176.600 0.030 0.000 1.049 8 K CA 1.053 57.354 56.287 0.023 0.000 0.939 8 K CB 0.145 32.654 32.500 0.014 0.000 0.717 8 K HN -0.012 nan 8.250 nan 0.000 0.438 9 Q N 1.287 121.099 119.800 0.021 0.000 2.061 9 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 9 Q C 1.948 177.961 176.000 0.022 0.000 0.984 9 Q CA 1.643 57.458 55.803 0.019 0.000 0.846 9 Q CB -0.461 28.284 28.738 0.011 0.000 0.902 9 Q HN 0.192 nan 8.270 nan 0.000 0.421 10 K N 0.724 121.135 120.400 0.018 0.000 2.071 10 K HA -0.187 4.133 4.320 0.000 0.000 0.217 10 K C 1.921 178.539 176.600 0.029 0.000 1.054 10 K CA 2.128 58.423 56.287 0.013 0.000 0.937 10 K CB -0.781 31.728 32.500 0.014 0.000 0.719 10 K HN 0.093 nan 8.250 nan 0.000 0.454 11 V N 0.773 120.731 119.914 0.074 0.000 2.323 11 V HA -0.177 3.943 4.120 0.000 0.000 0.244 11 V C 2.391 178.613 176.094 0.214 0.000 1.041 11 V CA 1.983 64.389 62.300 0.176 0.000 1.025 11 V CB -0.393 31.534 31.823 0.172 0.000 0.656 11 V HN 0.321 nan 8.190 nan 0.000 0.451 12 I N -0.190 120.448 120.570 0.115 0.000 2.142 12 I HA -0.315 3.855 4.170 0.000 0.000 0.240 12 I C 2.732 178.885 176.117 0.060 0.000 1.078 12 I CA 1.749 63.101 61.300 0.087 0.000 1.343 12 I CB -0.596 37.427 38.000 0.038 0.000 1.046 12 I HN 0.360 nan 8.210 nan 0.000 0.405 13 Q N 0.506 120.321 119.800 0.024 0.000 2.030 13 Q HA -0.294 4.046 4.340 0.000 0.000 0.204 13 Q C 2.124 178.102 176.000 -0.037 0.000 0.986 13 Q CA 1.917 57.715 55.803 -0.007 0.000 0.843 13 Q CB -0.328 28.402 28.738 -0.012 0.000 0.904 13 Q HN 0.326 nan 8.270 nan 0.000 0.420 14 E N -0.058 120.101 120.200 -0.068 0.000 2.396 14 E HA -0.151 4.199 4.350 0.000 0.000 0.200 14 E C 0.843 177.203 176.600 -0.399 0.000 1.023 14 E CA 1.154 57.417 56.400 -0.228 0.000 0.857 14 E CB -0.011 29.519 29.700 -0.283 0.000 0.775 14 E HN 0.361 nan 8.360 nan 0.000 0.525 15 F N -0.843 119.082 119.950 -0.041 0.000 2.667 15 F HA 0.445 4.972 4.527 0.000 0.000 0.288 15 F C 1.184 176.936 175.800 -0.080 0.000 1.086 15 F CA 0.100 58.070 58.000 -0.049 0.000 1.297 15 F CB -0.207 38.769 39.000 -0.041 0.000 1.059 15 F HN -0.038 nan 8.300 nan 0.000 0.624 16 A N 0.999 123.848 122.820 0.048 0.000 2.639 16 A HA -0.098 4.222 4.320 0.000 0.000 0.229 16 A C 1.406 178.903 177.584 -0.146 0.000 1.062 16 A CA 0.130 52.101 52.037 -0.109 0.000 0.761 16 A CB 0.270 19.172 19.000 -0.164 0.000 0.988 16 A HN 0.283 nan 8.150 nan 0.000 0.510 17 R N -0.187 120.118 120.500 -0.326 0.000 2.246 17 R HA 0.162 4.502 4.340 0.000 0.000 0.199 17 R C -0.558 175.717 176.300 -0.043 0.000 0.984 17 R CA 0.837 56.829 56.100 -0.179 0.000 1.015 17 R CB -0.591 29.633 30.300 -0.126 0.000 0.930 17 R HN 0.828 nan 8.270 nan 0.000 0.475 18 F N -2.727 117.243 119.950 0.034 0.000 2.708 18 F HA 0.450 4.977 4.527 0.000 0.000 0.309 18 F C -3.036 172.777 175.800 0.022 0.000 1.120 18 F CA -3.680 54.334 58.000 0.023 0.000 0.978 18 F CB 0.072 39.085 39.000 0.022 0.000 1.283 18 F HN -0.277 nan 8.300 nan 0.000 0.439 19 P HA 0.238 nan 4.420 nan 0.000 0.264 19 P C 0.748 178.186 177.300 0.229 0.000 1.156 19 P CA 2.384 65.589 63.100 0.175 0.000 0.756 19 P CB 0.083 31.870 31.700 0.145 0.000 0.764 20 G N 3.156 112.023 108.800 0.110 0.000 2.509 20 G HA2 -0.213 3.747 3.960 0.000 0.000 0.259 20 G HA3 -0.213 3.747 3.960 0.000 0.000 0.259 20 G C -0.318 174.584 174.900 0.004 0.000 1.169 20 G CA 0.524 45.684 45.100 0.100 0.000 0.953 20 G HN 0.883 nan 8.290 nan 0.000 0.563 21 D N -1.258 119.165 120.400 0.039 0.000 3.293 21 D HA -0.041 4.599 4.640 0.000 0.000 0.252 21 D C 1.144 177.388 176.300 -0.094 0.000 1.073 21 D CA 2.260 56.165 54.000 -0.159 0.000 0.957 21 D CB -1.391 38.925 40.800 -0.807 0.000 0.987 21 D HN 1.753 nan 8.370 nan 0.000 0.422 22 T N -0.621 113.925 114.554 -0.013 0.000 3.148 22 T HA 0.440 4.790 4.350 0.000 0.000 0.253 22 T C 1.205 175.897 174.700 -0.013 0.000 1.134 22 T CA 0.915 63.010 62.100 -0.008 0.000 1.051 22 T CB 0.687 69.562 68.868 0.011 0.000 0.959 22 T HN 0.474 nan 8.240 nan 0.000 0.525 23 G N 0.786 109.574 108.800 -0.020 0.000 3.407 23 G HA2 0.543 4.503 3.960 0.000 0.000 0.187 23 G HA3 0.543 4.503 3.960 0.000 0.000 0.187 23 G C -0.201 174.682 174.900 -0.028 0.000 1.262 23 G CA 0.016 45.107 45.100 -0.014 0.000 0.808 23 G HN 1.217 nan 8.290 nan 0.000 0.687 24 S N -3.128 112.568 115.700 -0.007 0.000 3.656 24 S HA -0.155 4.315 4.470 0.000 0.000 0.764 24 S C 1.047 175.652 174.600 0.008 0.000 1.134 24 S CA 1.024 59.225 58.200 0.003 0.000 1.138 24 S CB -1.417 61.756 63.200 -0.045 0.000 0.596 24 S HN 1.184 nan 8.310 nan 0.000 0.459 25 T N 3.344 117.925 114.554 0.045 0.000 2.564 25 T HA -0.095 4.255 4.350 0.000 0.000 0.259 25 T C 1.777 176.477 174.700 0.001 0.000 1.087 25 T CA 1.713 63.846 62.100 0.054 0.000 1.184 25 T CB -0.847 68.098 68.868 0.129 0.000 0.864 25 T HN 0.813 nan 8.240 nan 0.000 0.403 26 E N 1.178 121.380 120.200 0.003 0.000 2.132 26 E HA -0.207 4.143 4.350 0.000 0.000 0.218 26 E C 2.360 178.873 176.600 -0.145 0.000 1.058 26 E CA 1.421 57.793 56.400 -0.047 0.000 0.882 26 E CB -1.411 28.309 29.700 0.033 0.000 0.774 26 E HN 0.354 nan 8.360 nan 0.000 0.467 27 V N 2.019 121.887 119.914 -0.077 0.000 2.220 27 V HA -0.316 3.804 4.120 0.000 0.000 0.246 27 V C 2.722 178.743 176.094 -0.121 0.000 1.049 27 V CA 2.420 64.670 62.300 -0.084 0.000 1.003 27 V CB -0.830 30.974 31.823 -0.031 0.000 0.634 27 V HN 0.279 nan 8.190 nan 0.000 0.444 28 Q N -0.551 119.203 119.800 -0.076 0.000 2.118 28 Q HA -0.248 4.092 4.340 0.000 0.000 0.211 28 Q C 2.265 178.210 176.000 -0.091 0.000 0.998 28 Q CA 2.379 58.142 55.803 -0.066 0.000 0.872 28 Q CB -0.590 28.122 28.738 -0.042 0.000 0.925 28 Q HN 0.582 nan 8.270 nan 0.000 0.414 29 V N 1.079 120.926 119.914 -0.111 0.000 2.214 29 V HA -0.363 3.757 4.120 0.000 0.000 0.247 29 V C 2.342 178.319 176.094 -0.195 0.000 1.051 29 V CA 2.147 64.369 62.300 -0.130 0.000 1.003 29 V CB -1.277 30.469 31.823 -0.128 0.000 0.635 29 V HN 0.507 nan 8.190 nan 0.000 0.447 30 A N -0.620 121.982 122.820 -0.364 0.000 1.917 30 A HA -0.241 4.079 4.320 0.000 0.000 0.219 30 A C 2.151 179.619 177.584 -0.194 0.000 1.182 30 A CA 2.275 54.050 52.037 -0.436 0.000 0.633 30 A CB -0.711 17.676 19.000 -1.022 0.000 0.819 30 A HN 0.415 nan 8.150 nan 0.000 0.448 31 L N -0.419 120.719 121.223 -0.143 0.000 1.963 31 L HA -0.231 4.109 4.340 0.000 0.000 0.220 31 L C 2.635 179.473 176.870 -0.053 0.000 1.076 31 L CA 2.002 56.803 54.840 -0.065 0.000 0.772 31 L CB -0.808 41.220 42.059 -0.051 0.000 0.892 31 L HN 0.452 nan 8.230 nan 0.000 0.435 32 L N -1.835 119.351 121.223 -0.061 0.000 1.970 32 L HA -0.276 4.064 4.340 0.000 0.000 0.212 32 L C 2.378 179.222 176.870 -0.044 0.000 1.071 32 L CA 1.907 56.720 54.840 -0.045 0.000 0.751 32 L CB -1.222 40.811 42.059 -0.044 0.000 0.889 32 L HN 0.293 nan 8.230 nan 0.000 0.432 33 T N 0.499 115.015 114.554 -0.063 0.000 2.653 33 T HA -0.290 4.060 4.350 0.000 0.000 0.267 33 T C 1.858 176.540 174.700 -0.029 0.000 1.037 33 T CA 1.939 64.007 62.100 -0.053 0.000 1.159 33 T CB -0.404 68.413 68.868 -0.085 0.000 0.859 33 T HN 0.089 nan 8.240 nan 0.000 0.449 34 L N 0.768 121.974 121.223 -0.027 0.000 1.970 34 L HA -0.088 4.252 4.340 0.000 0.000 0.212 34 L C 2.692 179.562 176.870 0.000 0.000 1.071 34 L CA 1.776 56.615 54.840 -0.003 0.000 0.751 34 L CB -0.404 41.658 42.059 0.006 0.000 0.889 34 L HN 0.157 nan 8.230 nan 0.000 0.432 35 R N -0.634 119.863 120.500 -0.006 0.000 2.103 35 R HA -0.208 4.132 4.340 0.000 0.000 0.242 35 R C 2.222 178.525 176.300 0.004 0.000 1.142 35 R CA 1.950 58.050 56.100 -0.001 0.000 0.960 35 R CB -0.748 29.548 30.300 -0.007 0.000 0.858 35 R HN 0.399 nan 8.270 nan 0.000 0.439 36 I N 1.232 121.798 120.570 -0.005 0.000 2.090 36 I HA -0.307 3.863 4.170 0.000 0.000 0.236 36 I C 1.652 177.772 176.117 0.006 0.000 1.064 36 I CA 1.770 63.066 61.300 -0.007 0.000 1.324 36 I CB -0.536 37.453 38.000 -0.018 0.000 1.044 36 I HN 0.247 nan 8.210 nan 0.000 0.399 37 N N 0.270 118.974 118.700 0.007 0.000 2.149 37 N HA -0.166 4.574 4.740 0.000 0.000 0.188 37 N C 1.960 177.489 175.510 0.031 0.000 1.019 37 N CA 0.743 53.803 53.050 0.017 0.000 0.857 37 N CB -0.098 38.398 38.487 0.015 0.000 0.997 37 N HN 0.215 nan 8.380 nan 0.000 0.426 38 R N 0.993 121.511 120.500 0.031 0.000 2.082 38 R HA -0.073 4.267 4.340 0.000 0.000 0.234 38 R C 2.122 178.469 176.300 0.077 0.000 1.136 38 R CA 0.839 56.965 56.100 0.043 0.000 0.935 38 R CB -1.103 29.213 30.300 0.027 0.000 0.842 38 R HN 0.313 nan 8.270 nan 0.000 0.430 39 L N 1.061 122.328 121.223 0.072 0.000 2.131 39 L HA -0.145 4.195 4.340 0.000 0.000 0.210 39 L C 2.243 179.173 176.870 0.100 0.000 1.092 39 L CA 1.478 56.389 54.840 0.117 0.000 0.759 39 L CB -0.690 41.410 42.059 0.068 0.000 0.903 39 L HN 0.179 nan 8.230 nan 0.000 0.435 40 S N 0.230 115.962 115.700 0.054 0.000 2.436 40 S HA -0.277 4.193 4.470 0.000 0.000 0.215 40 S C 1.752 176.387 174.600 0.059 0.000 1.047 40 S CA 1.802 60.024 58.200 0.036 0.000 1.086 40 S CB -0.261 62.954 63.200 0.026 0.000 1.072 40 S HN 0.474 nan 8.310 nan 0.000 0.411 41 E N 0.095 120.337 120.200 0.069 0.000 2.197 41 E HA -0.243 4.107 4.350 0.000 0.000 0.205 41 E C 1.809 178.491 176.600 0.136 0.000 1.029 41 E CA 1.829 58.277 56.400 0.080 0.000 0.828 41 E CB -0.529 29.214 29.700 0.072 0.000 0.737 41 E HN 0.760 nan 8.360 nan 0.000 0.464 42 H N 0.036 119.143 119.070 0.062 0.000 2.253 42 H HA -0.086 4.470 4.556 0.000 0.000 0.296 42 H C 1.928 177.349 175.328 0.155 0.000 1.074 42 H CA 2.134 58.245 56.048 0.103 0.000 1.263 42 H CB -0.685 29.112 29.762 0.058 0.000 1.363 42 H HN 0.209 nan 8.280 nan 0.000 0.489 43 L N 0.172 121.220 121.223 -0.293 0.000 2.083 43 L HA -0.132 4.208 4.340 0.000 0.000 0.209 43 L C 2.715 179.533 176.870 -0.087 0.000 1.083 43 L CA 1.565 56.215 54.840 -0.315 0.000 0.752 43 L CB -0.529 41.428 42.059 -0.171 0.000 0.899 43 L HN 0.286 nan 8.230 nan 0.000 0.433 44 K N -0.180 120.209 120.400 -0.019 0.000 2.444 44 K HA -0.182 4.138 4.320 0.000 0.000 0.200 44 K C 1.554 178.145 176.600 -0.014 0.000 1.045 44 K CA 1.014 57.302 56.287 0.001 0.000 0.934 44 K CB 0.153 32.666 32.500 0.022 0.000 0.756 44 K HN 0.178 nan 8.250 nan 0.000 0.477 45 V N -1.080 118.826 119.914 -0.014 0.000 2.721 45 V HA -0.018 4.102 4.120 0.000 0.000 0.236 45 V C 0.180 176.163 176.094 -0.186 0.000 1.116 45 V CA 0.486 62.728 62.300 -0.098 0.000 1.148 45 V CB -0.073 31.677 31.823 -0.121 0.000 0.886 45 V HN 0.188 nan 8.190 nan 0.000 0.490 46 H N 2.094 121.129 119.070 -0.059 0.000 2.855 46 H HA 0.197 4.753 4.556 0.000 0.000 0.238 46 H C 1.310 176.534 175.328 -0.174 0.000 1.847 46 H CA -0.247 55.749 56.048 -0.087 0.000 1.368 46 H CB 0.031 29.776 29.762 -0.028 0.000 1.758 46 H HN 0.291 nan 8.280 nan 0.000 0.546 47 K N 0.949 121.303 120.400 -0.076 0.000 2.211 47 K HA -0.140 4.180 4.320 0.000 0.000 0.204 47 K C 1.198 177.633 176.600 -0.275 0.000 1.047 47 K CA 0.802 57.014 56.287 -0.126 0.000 0.935 47 K CB 0.146 32.606 32.500 -0.068 0.000 0.728 47 K HN 0.282 nan 8.250 nan 0.000 0.452 48 K N 1.433 121.724 120.400 -0.182 0.000 2.362 48 K HA -0.068 4.252 4.320 0.000 0.000 0.200 48 K C 0.322 176.717 176.600 -0.341 0.000 1.046 48 K CA 0.539 56.696 56.287 -0.217 0.000 0.952 48 K CB -0.352 32.128 32.500 -0.033 0.000 0.753 48 K HN 0.165 nan 8.250 nan 0.000 0.466 49 D N 0.749 120.993 120.400 -0.259 0.000 2.422 49 D HA 0.012 4.652 4.640 0.000 0.000 0.227 49 D C 0.656 176.871 176.300 -0.141 0.000 1.190 49 D CA 0.076 54.001 54.000 -0.125 0.000 0.905 49 D CB 0.267 41.044 40.800 -0.038 0.000 1.034 49 D HN 0.081 nan 8.370 nan 0.000 0.507 50 H N 2.447 121.617 119.070 0.166 0.000 2.506 50 H HA 0.006 4.562 4.556 -0.000 0.000 0.289 50 H C 1.108 176.507 175.328 0.119 0.000 1.009 50 H CA 0.519 56.626 56.048 0.098 0.000 1.303 50 H CB 0.180 29.934 29.762 -0.013 0.000 1.453 50 H HN 0.552 nan 8.280 nan 0.000 0.526 51 H N 0.605 119.776 119.070 0.170 0.000 2.426 51 H HA -0.080 4.476 4.556 -0.000 0.000 0.298 51 H C 2.245 177.633 175.328 0.100 0.000 1.107 51 H CA 1.655 57.771 56.048 0.113 0.000 1.298 51 H CB 0.059 29.867 29.762 0.076 0.000 1.377 51 H HN 0.126 nan 8.280 nan 0.000 0.519 52 S N -0.729 115.110 115.700 0.232 0.000 2.395 52 S HA -0.157 4.313 4.470 0.000 0.000 0.225 52 S C 1.976 176.649 174.600 0.122 0.000 1.027 52 S CA 0.684 58.977 58.200 0.154 0.000 0.965 52 S CB -0.193 63.102 63.200 0.158 0.000 0.812 52 S HN 0.612 nan 8.310 nan 0.000 0.482 53 H N 2.096 121.202 119.070 0.059 0.000 2.422 53 H HA -0.035 4.521 4.556 0.000 0.000 0.298 53 H C 2.352 177.705 175.328 0.043 0.000 1.098 53 H CA 1.554 57.629 56.048 0.044 0.000 1.315 53 H CB -0.105 29.703 29.762 0.076 0.000 1.382 53 H HN 0.299 nan 8.280 nan 0.000 0.523 54 R N 0.018 120.610 120.500 0.153 0.000 2.094 54 R HA -0.128 4.212 4.340 0.000 0.000 0.239 54 R C 2.632 178.935 176.300 0.006 0.000 1.137 54 R CA 1.665 57.814 56.100 0.081 0.000 0.943 54 R CB -0.690 29.652 30.300 0.070 0.000 0.850 54 R HN 0.389 nan 8.270 nan 0.000 0.433 55 G N 1.681 110.490 108.800 0.015 0.000 2.586 55 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 55 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 55 G C 1.315 176.185 174.900 -0.051 0.000 1.216 55 G CA 1.004 46.101 45.100 -0.005 0.000 0.786 55 G HN 0.365 nan 8.290 nan 0.000 0.583 56 L N 0.628 121.794 121.223 -0.094 0.000 2.054 56 L HA -0.174 4.166 4.340 0.000 0.000 0.220 56 L C 2.708 179.478 176.870 -0.167 0.000 1.081 56 L CA 1.683 56.430 54.840 -0.156 0.000 0.780 56 L CB -0.721 41.166 42.059 -0.287 0.000 0.893 56 L HN 0.263 nan 8.230 nan 0.000 0.438 57 L N -1.670 119.430 121.223 -0.206 0.000 1.970 57 L HA -0.302 4.038 4.340 0.000 0.000 0.212 57 L C 2.628 179.464 176.870 -0.057 0.000 1.071 57 L CA 2.380 57.150 54.840 -0.118 0.000 0.751 57 L CB -0.448 41.578 42.059 -0.056 0.000 0.889 57 L HN 0.404 nan 8.230 nan 0.000 0.432 58 M N -1.073 118.503 119.600 -0.040 0.000 2.082 58 M HA -0.321 4.159 4.480 0.000 0.000 0.258 58 M C 2.405 178.689 176.300 -0.027 0.000 1.071 58 M CA 2.088 57.374 55.300 -0.024 0.000 1.103 58 M CB -0.295 32.296 32.600 -0.014 0.000 1.307 58 M HN 0.206 nan 8.290 nan 0.000 0.409 59 M N -0.824 118.756 119.600 -0.032 0.000 2.088 59 M HA -0.267 4.213 4.480 0.000 0.000 0.256 59 M C 2.110 178.392 176.300 -0.031 0.000 1.071 59 M CA 1.659 56.941 55.300 -0.030 0.000 1.097 59 M CB -0.950 31.631 32.600 -0.031 0.000 1.315 59 M HN 0.181 nan 8.290 nan 0.000 0.406 60 V N 0.545 120.435 119.914 -0.040 0.000 2.287 60 V HA -0.242 3.878 4.120 0.000 0.000 0.248 60 V C 2.645 178.728 176.094 -0.018 0.000 1.053 60 V CA 2.296 64.577 62.300 -0.031 0.000 1.027 60 V CB -1.766 30.033 31.823 -0.039 0.000 0.646 60 V HN 0.675 nan 8.190 nan 0.000 0.447 61 G N -1.083 107.706 108.800 -0.019 0.000 2.480 61 G HA2 -0.392 3.568 3.960 0.000 0.000 0.216 61 G HA3 -0.392 3.568 3.960 0.000 0.000 0.216 61 G C 1.475 176.370 174.900 -0.010 0.000 1.200 61 G CA 1.246 46.340 45.100 -0.011 0.000 0.782 61 G HN 0.475 nan 8.290 nan 0.000 0.554 62 Q N 0.542 120.333 119.800 -0.015 0.000 2.029 62 Q HA -0.179 4.161 4.340 0.000 0.000 0.209 62 Q C 2.516 178.510 176.000 -0.011 0.000 0.999 62 Q CA 2.380 58.173 55.803 -0.016 0.000 0.857 62 Q CB -0.544 28.181 28.738 -0.021 0.000 0.926 62 Q HN 0.539 nan 8.270 nan 0.000 0.415 63 R N -0.199 120.294 120.500 -0.011 0.000 2.115 63 R HA -0.269 4.071 4.340 0.000 0.000 0.239 63 R C 2.372 178.682 176.300 0.016 0.000 1.133 63 R CA 2.272 58.369 56.100 -0.004 0.000 0.935 63 R CB -0.480 29.814 30.300 -0.010 0.000 0.853 63 R HN 0.340 nan 8.270 nan 0.000 0.433 64 R N 0.020 120.528 120.500 0.015 0.000 2.162 64 R HA -0.290 4.050 4.340 0.000 0.000 0.245 64 R C 2.184 178.499 176.300 0.025 0.000 1.129 64 R CA 2.525 58.639 56.100 0.023 0.000 0.940 64 R CB -0.347 29.961 30.300 0.014 0.000 0.875 64 R HN 0.180 nan 8.270 nan 0.000 0.437 65 R N 0.017 120.526 120.500 0.015 0.000 2.171 65 R HA -0.190 4.150 4.340 0.000 0.000 0.232 65 R C 2.249 178.578 176.300 0.049 0.000 1.116 65 R CA 2.175 58.285 56.100 0.017 0.000 0.901 65 R CB -1.177 29.120 30.300 -0.006 0.000 0.850 65 R HN 0.207 nan 8.270 nan 0.000 0.431 66 L N 0.461 121.709 121.223 0.041 0.000 2.010 66 L HA -0.230 4.110 4.340 0.000 0.000 0.219 66 L C 2.382 179.337 176.870 0.142 0.000 1.077 66 L CA 1.671 56.565 54.840 0.090 0.000 0.773 66 L CB -1.056 41.032 42.059 0.048 0.000 0.892 66 L HN 0.236 nan 8.230 nan 0.000 0.436 67 L N -1.082 120.197 121.223 0.094 0.000 2.013 67 L HA -0.288 4.052 4.340 0.000 0.000 0.212 67 L C 2.886 179.754 176.870 -0.003 0.000 1.073 67 L CA 1.586 56.490 54.840 0.107 0.000 0.753 67 L CB -0.351 41.787 42.059 0.132 0.000 0.890 67 L HN 0.313 nan 8.230 nan 0.000 0.432 68 R N -1.119 119.377 120.500 -0.007 0.000 2.081 68 R HA -0.253 4.087 4.340 0.000 0.000 0.235 68 R C 2.462 178.725 176.300 -0.061 0.000 1.131 68 R CA 1.915 57.970 56.100 -0.075 0.000 0.960 68 R CB -0.508 29.779 30.300 -0.022 0.000 0.856 68 R HN 0.350 nan 8.270 nan 0.000 0.436 69 Y N 1.137 121.388 120.300 -0.081 0.000 2.114 69 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 69 Y C 1.997 177.860 175.900 -0.063 0.000 1.143 69 Y CA 1.758 59.822 58.100 -0.060 0.000 1.135 69 Y CB -0.526 37.914 38.460 -0.033 0.000 0.980 69 Y HN 0.161 nan 8.280 nan 0.000 0.499 70 L N 1.126 122.311 121.223 -0.062 0.000 1.989 70 L HA -0.260 4.080 4.340 0.000 0.000 0.211 70 L C 2.567 179.314 176.870 -0.205 0.000 1.071 70 L CA 2.546 57.306 54.840 -0.133 0.000 0.749 70 L CB -1.376 40.734 42.059 0.085 0.000 0.890 70 L HN 0.513 nan 8.230 nan 0.000 0.431 71 Q N -0.520 119.084 119.800 -0.328 0.000 2.197 71 Q HA -0.299 4.041 4.340 0.000 0.000 0.207 71 Q C 2.382 178.181 176.000 -0.335 0.000 0.984 71 Q CA 2.061 57.508 55.803 -0.593 0.000 0.869 71 Q CB -0.115 27.808 28.738 -1.359 0.000 0.906 71 Q HN 0.632 nan 8.270 nan 0.000 0.426 72 R N -0.116 120.205 120.500 -0.298 0.000 2.056 72 R HA -0.121 4.219 4.340 0.000 0.000 0.227 72 R C 2.071 178.230 176.300 -0.234 0.000 1.149 72 R CA 1.407 57.368 56.100 -0.232 0.000 0.937 72 R CB -0.118 30.062 30.300 -0.200 0.000 0.835 72 R HN 0.154 nan 8.270 nan 0.000 0.430 73 E N 0.501 120.481 120.200 -0.367 0.000 2.097 73 E HA -0.166 4.184 4.350 0.000 0.000 0.196 73 E C -0.079 176.420 176.600 -0.169 0.000 1.000 73 E CA 1.184 57.395 56.400 -0.316 0.000 0.804 73 E CB -0.069 29.328 29.700 -0.506 0.000 0.740 73 E HN 0.401 nan 8.360 nan 0.000 0.454 74 D N -1.324 118.993 120.400 -0.139 0.000 2.323 74 D HA 0.083 4.723 4.640 0.000 0.000 0.242 74 D C -2.075 174.231 176.300 0.009 0.000 1.347 74 D CA -1.723 52.248 54.000 -0.048 0.000 0.988 74 D CB 1.540 42.327 40.800 -0.020 0.000 1.314 74 D HN -0.235 nan 8.370 nan 0.000 0.564 75 P HA -0.229 nan 4.420 nan 0.000 0.214 75 P C 1.232 178.608 177.300 0.127 0.000 1.169 75 P CA 1.247 64.398 63.100 0.084 0.000 0.908 75 P CB 0.601 32.330 31.700 0.047 0.000 0.791 76 E N 1.148 121.389 120.200 0.069 0.000 2.063 76 E HA -0.251 4.099 4.350 0.000 0.000 0.221 76 E C 2.042 178.681 176.600 0.065 0.000 1.052 76 E CA 2.199 58.632 56.400 0.056 0.000 0.891 76 E CB -0.839 28.883 29.700 0.036 0.000 0.792 76 E HN 0.237 nan 8.360 nan 0.000 0.482 77 R N -0.199 120.342 120.500 0.068 0.000 2.346 77 R HA -0.093 4.247 4.340 0.000 0.000 0.199 77 R C 1.896 178.259 176.300 0.105 0.000 1.015 77 R CA 0.876 57.018 56.100 0.070 0.000 1.058 77 R CB -0.515 29.823 30.300 0.064 0.000 0.921 77 R HN 0.370 nan 8.270 nan 0.000 0.475 78 Y N 2.630 122.927 120.300 -0.004 0.000 2.134 78 Y HA -0.006 4.544 4.550 -0.000 0.000 0.283 78 Y C 2.121 178.024 175.900 0.004 0.000 1.108 78 Y CA 1.080 59.176 58.100 -0.006 0.000 1.096 78 Y CB -0.212 38.237 38.460 -0.017 0.000 1.005 78 Y HN -0.122 nan 8.280 nan 0.000 0.487 79 R N 0.823 121.195 120.500 -0.214 0.000 2.159 79 R HA -0.290 4.050 4.340 0.000 0.000 0.252 79 R C 2.447 178.627 176.300 -0.201 0.000 1.144 79 R CA 1.870 57.804 56.100 -0.277 0.000 0.961 79 R CB -1.220 29.034 30.300 -0.077 0.000 0.877 79 R HN 0.485 nan 8.270 nan 0.000 0.444 80 A N 1.512 124.280 122.820 -0.087 0.000 1.865 80 A HA -0.179 4.141 4.320 0.000 0.000 0.217 80 A C 2.189 179.759 177.584 -0.022 0.000 1.191 80 A CA 1.512 53.530 52.037 -0.031 0.000 0.623 80 A CB -0.591 18.417 19.000 0.013 0.000 0.826 80 A HN 0.272 nan 8.150 nan 0.000 0.444 81 L N -0.252 120.955 121.223 -0.028 0.000 2.005 81 L HA -0.086 4.254 4.340 0.000 0.000 0.207 81 L C 2.180 179.008 176.870 -0.071 0.000 1.072 81 L CA 1.978 56.815 54.840 -0.005 0.000 0.744 81 L CB -0.511 41.544 42.059 -0.006 0.000 0.895 81 L HN 0.480 nan 8.230 nan 0.000 0.433 82 I N -0.266 120.187 120.570 -0.195 0.000 2.286 82 I HA -0.261 3.909 4.170 0.000 0.000 0.248 82 I C 2.288 178.326 176.117 -0.133 0.000 1.115 82 I CA 1.899 63.076 61.300 -0.206 0.000 1.392 82 I CB -0.599 37.154 38.000 -0.413 0.000 1.065 82 I HN 0.660 nan 8.210 nan 0.000 0.418 83 E N 1.337 121.458 120.200 -0.132 0.000 2.017 83 E HA -0.279 4.071 4.350 0.000 0.000 0.193 83 E C 2.191 178.783 176.600 -0.014 0.000 0.997 83 E CA 1.306 57.665 56.400 -0.069 0.000 0.804 83 E CB -0.210 29.451 29.700 -0.065 0.000 0.757 83 E HN 0.449 nan 8.360 nan 0.000 0.448 84 K N 0.087 120.500 120.400 0.022 0.000 2.127 84 K HA -0.146 4.174 4.320 0.000 0.000 0.208 84 K C 2.216 178.885 176.600 0.116 0.000 1.047 84 K CA 1.345 57.685 56.287 0.088 0.000 0.927 84 K CB -0.150 32.457 32.500 0.178 0.000 0.716 84 K HN 0.267 nan 8.250 nan 0.000 0.450 85 L N -0.180 121.089 121.223 0.076 0.000 2.558 85 L HA 0.065 4.405 4.340 0.000 0.000 0.225 85 L C 0.572 177.450 176.870 0.014 0.000 1.128 85 L CA 0.081 54.947 54.840 0.044 0.000 0.868 85 L CB 0.031 42.066 42.059 -0.041 0.000 1.006 85 L HN 0.353 nan 8.230 nan 0.000 0.454 86 G N 1.620 110.421 108.800 0.002 0.000 2.374 86 G HA2 -0.263 3.697 3.960 0.000 0.000 0.289 86 G HA3 -0.263 3.697 3.960 0.000 0.000 0.289 86 G C -0.126 174.767 174.900 -0.012 0.000 1.004 86 G CA 0.212 45.308 45.100 -0.006 0.000 1.292 86 G HN 0.298 nan 8.290 nan 0.000 0.502 87 I N -0.426 120.128 120.570 -0.027 0.000 3.436 87 I HA 0.694 4.864 4.170 0.000 0.000 0.296 87 I C 0.835 176.943 176.117 -0.014 0.000 1.143 87 I CA -1.489 59.800 61.300 -0.019 0.000 1.009 87 I CB 1.409 39.395 38.000 -0.023 0.000 1.301 87 I HN 0.314 nan 8.210 nan 0.000 0.503 88 R N 1.287 121.791 120.500 0.007 0.000 2.318 88 R HA -0.088 4.252 4.340 0.000 0.000 0.352 88 R C -0.543 175.766 176.300 0.015 0.000 1.046 88 R CA 0.362 56.475 56.100 0.021 0.000 0.745 88 R CB -1.797 28.516 30.300 0.021 0.000 2.292 88 R HN 1.024 nan 8.270 nan 0.000 0.475 89 G N 0.000 108.811 108.800 0.018 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 45.109 45.100 0.015 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925