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 2wcb_1_B DATA FIRST_RESID 0 DATA SEQUENCE STKLEEHLEG IVNIFHQYSV RKGHFDTLSK GELKQLLTKE LANTIKNIKD DATA SEQUENCE KAVIDEIFQG LDANQDEQVD FQEFISLVAI ALKAAHYHTH K 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.588 174.600 -0.021 0.000 1.055 0 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 0 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 1 T N 2.399 116.940 114.554 -0.021 0.000 2.788 1 T HA 0.422 4.779 4.350 0.013 0.000 0.287 1 T C 1.387 176.049 174.700 -0.063 0.000 1.007 1 T CA -0.395 61.688 62.100 -0.028 0.000 1.005 1 T CB 0.515 69.376 68.868 -0.013 0.000 1.012 1 T HN 0.648 nan 8.240 nan 0.000 0.530 2 K N -0.389 119.964 120.400 -0.078 0.000 2.063 2 K HA -0.072 4.256 4.320 0.013 0.000 0.208 2 K C 2.053 178.510 176.600 -0.238 0.000 1.048 2 K CA 1.103 57.283 56.287 -0.177 0.000 0.928 2 K CB -0.478 31.953 32.500 -0.115 0.000 0.713 2 K HN 0.424 nan 8.250 nan 0.000 0.442 3 L N 2.052 123.247 121.223 -0.048 0.000 2.042 3 L HA -0.206 4.141 4.340 0.013 0.000 0.210 3 L C 1.714 178.595 176.870 0.019 0.000 1.076 3 L CA 1.852 56.720 54.840 0.046 0.000 0.749 3 L CB -0.297 41.799 42.059 0.062 0.000 0.893 3 L HN 0.159 nan 8.230 nan 0.000 0.432 4 E N -0.779 119.416 120.200 -0.009 0.000 2.204 4 E HA -0.218 4.140 4.350 0.013 0.000 0.194 4 E C 2.006 178.601 176.600 -0.008 0.000 0.989 4 E CA 1.219 57.621 56.400 0.004 0.000 0.824 4 E CB -0.091 29.609 29.700 0.000 0.000 0.756 4 E HN 0.633 nan 8.360 nan 0.000 0.477 5 E N -0.046 120.109 120.200 -0.075 0.000 2.106 5 E HA -0.155 4.203 4.350 0.013 0.000 0.192 5 E C 1.991 178.569 176.600 -0.037 0.000 0.984 5 E CA 0.702 57.050 56.400 -0.086 0.000 0.806 5 E CB 0.029 29.625 29.700 -0.173 0.000 0.750 5 E HN 0.344 nan 8.360 nan 0.000 0.458 6 H N 0.623 119.719 119.070 0.042 0.000 2.353 6 H HA -0.083 4.482 4.556 0.014 0.000 0.300 6 H C 2.325 177.689 175.328 0.060 0.000 1.090 6 H CA 0.944 57.022 56.048 0.049 0.000 1.327 6 H CB -0.328 29.459 29.762 0.041 0.000 1.383 6 H HN 0.155 nan 8.280 nan 0.000 0.508 7 L N 0.412 121.741 121.223 0.176 0.000 1.989 7 L HA -0.197 4.151 4.340 0.013 0.000 0.211 7 L C 2.582 179.525 176.870 0.121 0.000 1.071 7 L CA 1.685 56.605 54.840 0.134 0.000 0.749 7 L CB -0.573 41.544 42.059 0.097 0.000 0.890 7 L HN 0.271 nan 8.230 nan 0.000 0.431 8 E N 0.275 120.527 120.200 0.087 0.000 2.171 8 E HA -0.213 4.145 4.350 0.013 0.000 0.197 8 E C 2.105 178.764 176.600 0.097 0.000 0.997 8 E CA 1.259 57.702 56.400 0.071 0.000 0.810 8 E CB -0.122 29.608 29.700 0.050 0.000 0.738 8 E HN 0.495 nan 8.360 nan 0.000 0.467 9 G N 0.634 109.510 108.800 0.125 0.000 2.403 9 G HA2 -0.178 3.789 3.960 0.013 0.000 0.216 9 G HA3 -0.178 3.789 3.960 0.013 0.000 0.216 9 G C 1.534 176.539 174.900 0.174 0.000 1.154 9 G CA 0.673 45.860 45.100 0.145 0.000 0.784 9 G HN 0.234 nan 8.290 nan 0.000 0.538 10 I N 0.467 121.155 120.570 0.196 0.000 2.202 10 I HA -0.127 4.051 4.170 0.013 0.000 0.242 10 I C 2.758 179.073 176.117 0.330 0.000 1.091 10 I CA 0.377 61.839 61.300 0.270 0.000 1.368 10 I CB -0.279 37.864 38.000 0.239 0.000 1.058 10 I HN -0.002 nan 8.210 nan 0.000 0.410 11 V N 1.284 121.316 119.914 0.197 0.000 2.287 11 V HA -0.309 3.818 4.120 0.013 0.000 0.248 11 V C 2.206 178.275 176.094 -0.043 0.000 1.053 11 V CA 2.076 64.343 62.300 -0.054 0.000 1.027 11 V CB -0.924 30.763 31.823 -0.228 0.000 0.646 11 V HN 0.451 nan 8.190 nan 0.000 0.447 12 N N 0.014 118.769 118.700 0.091 0.000 2.149 12 N HA -0.122 4.626 4.740 0.013 0.000 0.188 12 N C 1.685 177.306 175.510 0.185 0.000 1.019 12 N CA 1.610 54.753 53.050 0.155 0.000 0.857 12 N CB -0.353 38.216 38.487 0.137 0.000 0.997 12 N HN 0.478 nan 8.380 nan 0.000 0.426 13 I N -0.469 120.225 120.570 0.207 0.000 2.286 13 I HA -0.206 3.972 4.170 0.013 0.000 0.245 13 I C 1.991 178.250 176.117 0.236 0.000 1.104 13 I CA 0.498 61.943 61.300 0.241 0.000 1.397 13 I CB -0.229 37.928 38.000 0.262 0.000 1.072 13 I HN -0.018 nan 8.210 nan 0.000 0.417 14 F N 1.552 121.496 119.950 -0.009 0.000 2.065 14 F HA -0.348 4.186 4.527 0.012 0.000 0.298 14 F C 2.544 178.346 175.800 0.004 0.000 1.112 14 F CA 2.142 60.007 58.000 -0.225 0.000 1.212 14 F CB -0.509 38.309 39.000 -0.302 0.000 0.975 14 F HN 0.107 nan 8.300 nan 0.000 0.476 15 H N -0.947 118.220 119.070 0.162 0.000 2.389 15 H HA -0.155 4.410 4.556 0.013 0.000 0.299 15 H C 2.251 177.576 175.328 -0.006 0.000 1.081 15 H CA 1.137 57.228 56.048 0.073 0.000 1.345 15 H CB -0.144 29.696 29.762 0.129 0.000 1.393 15 H HN 0.420 nan 8.280 nan 0.000 0.520 16 Q N -0.119 119.772 119.800 0.153 0.000 2.152 16 Q HA -0.215 4.133 4.340 0.013 0.000 0.206 16 Q C 1.519 177.461 176.000 -0.097 0.000 0.985 16 Q CA 1.783 57.599 55.803 0.021 0.000 0.863 16 Q CB -0.049 28.696 28.738 0.011 0.000 0.904 16 Q HN 0.603 nan 8.270 nan 0.000 0.422 17 Y N -0.211 120.010 120.300 -0.132 0.000 2.206 17 Y HA -0.174 4.384 4.550 0.013 0.000 0.292 17 Y C 2.887 178.641 175.900 -0.244 0.000 1.123 17 Y CA 1.180 59.162 58.100 -0.196 0.000 1.142 17 Y CB -0.240 38.060 38.460 -0.267 0.000 1.006 17 Y HN 0.171 nan 8.280 nan 0.000 0.518 18 S N -0.733 114.828 115.700 -0.232 0.000 2.399 18 S HA -0.180 4.297 4.470 0.013 0.000 0.231 18 S C 2.074 176.647 174.600 -0.046 0.000 1.022 18 S CA 1.063 59.107 58.200 -0.259 0.000 0.983 18 S CB -1.092 61.834 63.200 -0.456 0.000 0.803 18 S HN 0.267 nan 8.310 nan 0.000 0.480 19 V N 2.259 122.174 119.914 0.001 0.000 2.568 19 V HA -0.165 3.963 4.120 0.013 0.000 0.253 19 V C 2.707 178.809 176.094 0.013 0.000 1.072 19 V CA 1.847 64.171 62.300 0.040 0.000 1.084 19 V CB -0.683 31.148 31.823 0.014 0.000 0.676 19 V HN 0.503 nan 8.190 nan 0.000 0.469 20 R N -0.155 120.334 120.500 -0.018 0.000 2.073 20 R HA -0.022 4.325 4.340 0.013 0.000 0.234 20 R C 0.628 176.925 176.300 -0.005 0.000 1.134 20 R CA 1.185 57.268 56.100 -0.027 0.000 0.952 20 R CB -0.037 30.233 30.300 -0.050 0.000 0.850 20 R HN 0.466 nan 8.270 nan 0.000 0.433 21 K N -1.782 118.623 120.400 0.010 0.000 2.495 21 K HA 0.404 4.732 4.320 0.013 0.000 0.268 21 K C 0.032 176.658 176.600 0.043 0.000 1.008 21 K CA -0.384 55.916 56.287 0.022 0.000 0.882 21 K CB 1.999 34.510 32.500 0.019 0.000 1.443 21 K HN 0.146 nan 8.250 nan 0.000 0.447 22 G N 0.913 109.744 108.800 0.050 0.000 2.602 22 G HA2 -0.362 3.606 3.960 0.013 0.000 0.306 22 G HA3 -0.362 3.606 3.960 0.013 0.000 0.306 22 G C -0.343 174.626 174.900 0.116 0.000 1.301 22 G CA 0.616 45.763 45.100 0.078 0.000 0.974 22 G HN 0.887 nan 8.290 nan 0.000 0.547 23 H N 0.961 120.056 119.070 0.041 0.000 2.803 23 H HA 0.391 4.955 4.556 0.013 0.000 0.330 23 H C 1.717 177.052 175.328 0.011 0.000 1.057 23 H CA 0.597 56.671 56.048 0.044 0.000 1.458 23 H CB 0.129 29.876 29.762 -0.024 0.000 1.470 23 H HN 0.630 nan 8.280 nan 0.000 0.560 24 F N 1.690 121.491 119.950 -0.247 0.000 2.408 24 F HA -0.015 4.520 4.527 0.013 0.000 0.300 24 F C 0.889 176.725 175.800 0.059 0.000 1.090 24 F CA 0.562 58.492 58.000 -0.117 0.000 1.427 24 F CB 0.121 39.002 39.000 -0.197 0.000 1.070 24 F HN 0.443 nan 8.300 nan 0.000 0.549 25 D N 0.277 120.459 120.400 -0.363 0.000 2.479 25 D HA 0.143 4.790 4.640 0.013 0.000 0.218 25 D C 0.234 176.685 176.300 0.252 0.000 1.177 25 D CA 0.465 54.428 54.000 -0.061 0.000 0.830 25 D CB 0.451 41.057 40.800 -0.322 0.000 1.014 25 D HN 0.411 nan 8.370 nan 0.000 0.503 26 T N -2.718 111.936 114.554 0.166 0.000 2.864 26 T HA 0.732 5.090 4.350 0.013 0.000 0.289 26 T C -0.487 174.217 174.700 0.006 0.000 1.082 26 T CA -0.868 61.319 62.100 0.145 0.000 1.009 26 T CB 1.721 70.618 68.868 0.049 0.000 1.234 26 T HN -0.084 nan 8.240 nan 0.000 0.526 27 L N 1.514 122.740 121.223 0.005 0.000 2.388 27 L HA 0.633 4.980 4.340 0.013 0.000 0.264 27 L C 0.553 177.428 176.870 0.007 0.000 0.998 27 L CA -1.209 53.604 54.840 -0.046 0.000 0.817 27 L CB 2.572 44.561 42.059 -0.116 0.000 1.338 27 L HN 1.037 nan 8.230 nan 0.000 0.414 28 S N 0.446 116.152 115.700 0.010 0.000 2.608 28 S HA 0.233 4.710 4.470 0.013 0.000 0.261 28 S C 0.738 175.351 174.600 0.021 0.000 1.314 28 S CA -0.568 57.645 58.200 0.020 0.000 0.992 28 S CB 1.180 64.395 63.200 0.024 0.000 0.935 28 S HN 0.641 nan 8.310 nan 0.000 0.564 29 K N 0.861 121.277 120.400 0.027 0.000 2.057 29 K HA -0.039 4.288 4.320 0.013 0.000 0.206 29 K C 2.368 178.991 176.600 0.039 0.000 1.050 29 K CA 1.141 57.446 56.287 0.031 0.000 0.935 29 K CB -1.037 31.483 32.500 0.034 0.000 0.715 29 K HN 0.829 nan 8.250 nan 0.000 0.439 30 G N 1.819 110.643 108.800 0.041 0.000 2.469 30 G HA2 -0.293 3.675 3.960 0.013 0.000 0.219 30 G HA3 -0.293 3.675 3.960 0.013 0.000 0.219 30 G C 1.261 176.191 174.900 0.050 0.000 1.150 30 G CA 0.966 46.095 45.100 0.048 0.000 0.763 30 G HN 0.372 nan 8.290 nan 0.000 0.561 31 E N -0.478 119.745 120.200 0.038 0.000 2.107 31 E HA -0.026 4.331 4.350 0.013 0.000 0.191 31 E C 2.378 178.964 176.600 -0.022 0.000 0.982 31 E CA 0.420 56.845 56.400 0.042 0.000 0.809 31 E CB -0.164 29.561 29.700 0.042 0.000 0.756 31 E HN 0.314 nan 8.360 nan 0.000 0.459 32 L N 1.672 122.872 121.223 -0.038 0.000 1.990 32 L HA -0.262 4.086 4.340 0.013 0.000 0.213 32 L C 2.385 179.223 176.870 -0.053 0.000 1.072 32 L CA 2.033 56.832 54.840 -0.067 0.000 0.755 32 L CB -0.663 41.387 42.059 -0.015 0.000 0.889 32 L HN -0.130 nan 8.230 nan 0.000 0.432 33 K N -0.871 119.548 120.400 0.030 0.000 2.074 33 K HA -0.230 4.098 4.320 0.013 0.000 0.209 33 K C 2.149 178.844 176.600 0.159 0.000 1.048 33 K CA 2.056 58.434 56.287 0.151 0.000 0.926 33 K CB -0.466 32.147 32.500 0.188 0.000 0.713 33 K HN 0.751 nan 8.250 nan 0.000 0.444 34 Q N -0.340 119.515 119.800 0.092 0.000 2.050 34 Q HA -0.053 4.295 4.340 0.013 0.000 0.202 34 Q C 2.372 178.403 176.000 0.053 0.000 0.980 34 Q CA 1.887 57.753 55.803 0.105 0.000 0.840 34 Q CB -0.333 28.488 28.738 0.138 0.000 0.898 34 Q HN 0.463 nan 8.270 nan 0.000 0.424 35 L N 0.771 121.905 121.223 -0.148 0.000 1.990 35 L HA -0.268 4.080 4.340 0.013 0.000 0.213 35 L C 2.183 178.969 176.870 -0.140 0.000 1.072 35 L CA 1.415 55.985 54.840 -0.450 0.000 0.755 35 L CB -0.234 41.309 42.059 -0.860 0.000 0.889 35 L HN 0.244 nan 8.230 nan 0.000 0.432 36 L N -0.899 120.279 121.223 -0.076 0.000 2.012 36 L HA -0.237 4.110 4.340 0.013 0.000 0.210 36 L C 2.492 179.444 176.870 0.137 0.000 1.073 36 L CA 1.931 56.747 54.840 -0.041 0.000 0.748 36 L CB -1.062 40.804 42.059 -0.323 0.000 0.891 36 L HN 0.287 nan 8.230 nan 0.000 0.431 37 T N -0.834 113.869 114.554 0.249 0.000 2.833 37 T HA -0.225 4.132 4.350 0.013 0.000 0.269 37 T C 1.910 176.693 174.700 0.140 0.000 1.054 37 T CA 1.604 63.852 62.100 0.245 0.000 1.135 37 T CB -0.032 68.951 68.868 0.191 0.000 0.869 37 T HN 0.291 nan 8.240 nan 0.000 0.466 38 K N 0.283 120.753 120.400 0.117 0.000 2.190 38 K HA 0.040 4.368 4.320 0.013 0.000 0.202 38 K C 1.942 178.601 176.600 0.099 0.000 1.045 38 K CA 0.477 56.830 56.287 0.109 0.000 0.976 38 K CB 0.318 32.903 32.500 0.142 0.000 0.849 38 K HN -0.011 nan 8.250 nan 0.000 0.468 39 E N 0.680 120.935 120.200 0.092 0.000 2.371 39 E HA -0.011 4.346 4.350 0.013 0.000 0.194 39 E C 1.118 177.757 176.600 0.065 0.000 1.012 39 E CA 0.579 57.034 56.400 0.091 0.000 0.860 39 E CB 0.427 30.186 29.700 0.098 0.000 0.811 39 E HN 0.358 nan 8.360 nan 0.000 0.502 40 L N 0.071 121.328 121.223 0.058 0.000 3.066 40 L HA 0.344 4.691 4.340 0.013 0.000 0.265 40 L C 1.728 178.630 176.870 0.054 0.000 1.232 40 L CA -0.157 54.708 54.840 0.042 0.000 1.031 40 L CB 0.198 42.270 42.059 0.021 0.000 1.379 40 L HN -0.058 nan 8.230 nan 0.000 0.563 41 A N 0.779 123.634 122.820 0.059 0.000 1.908 41 A HA -0.214 4.114 4.320 0.013 0.000 0.218 41 A C 2.009 179.605 177.584 0.021 0.000 1.181 41 A CA 1.854 53.922 52.037 0.051 0.000 0.627 41 A CB -0.276 18.753 19.000 0.047 0.000 0.818 41 A HN 0.489 nan 8.150 nan 0.000 0.445 42 N N -0.652 118.049 118.700 0.002 0.000 2.173 42 N HA -0.087 4.660 4.740 0.013 0.000 0.184 42 N C 1.779 177.241 175.510 -0.079 0.000 1.025 42 N CA 1.774 54.803 53.050 -0.036 0.000 0.852 42 N CB -0.803 37.661 38.487 -0.038 0.000 0.998 42 N HN 0.453 nan 8.380 nan 0.000 0.427 43 T N 2.471 116.987 114.554 -0.064 0.000 2.665 43 T HA -0.076 4.281 4.350 0.013 0.000 0.268 43 T C 2.146 176.822 174.700 -0.039 0.000 1.035 43 T CA 0.940 62.997 62.100 -0.072 0.000 1.151 43 T CB -0.256 68.595 68.868 -0.029 0.000 0.862 43 T HN 0.172 nan 8.240 nan 0.000 0.438 44 I N 0.485 121.062 120.570 0.010 0.000 2.226 44 I HA -0.157 4.021 4.170 0.013 0.000 0.245 44 I C 2.632 178.758 176.117 0.015 0.000 1.100 44 I CA 1.253 62.580 61.300 0.045 0.000 1.374 44 I CB -0.282 37.779 38.000 0.103 0.000 1.057 44 I HN 0.172 nan 8.210 nan 0.000 0.413 45 K N 0.743 121.139 120.400 -0.006 0.000 2.147 45 K HA -0.167 4.161 4.320 0.013 0.000 0.205 45 K C 1.521 178.110 176.600 -0.019 0.000 1.049 45 K CA 1.338 57.618 56.287 -0.012 0.000 0.936 45 K CB 0.052 32.542 32.500 -0.016 0.000 0.722 45 K HN 0.260 nan 8.250 nan 0.000 0.446 46 N N 0.275 118.938 118.700 -0.061 0.000 2.336 46 N HA 0.056 4.803 4.740 0.013 0.000 0.189 46 N C -0.170 175.357 175.510 0.028 0.000 1.113 46 N CA 0.308 53.318 53.050 -0.067 0.000 0.858 46 N CB 0.301 38.563 38.487 -0.376 0.000 0.970 46 N HN 0.133 nan 8.380 nan 0.000 0.471 47 I N 1.268 121.856 120.570 0.030 0.000 2.396 47 I HA -0.046 4.131 4.170 0.013 0.000 0.289 47 I C 1.044 177.204 176.117 0.071 0.000 1.056 47 I CA -0.093 61.247 61.300 0.067 0.000 1.365 47 I CB 0.982 39.008 38.000 0.043 0.000 1.407 47 I HN -0.151 nan 8.210 nan 0.000 0.509 48 K N 2.304 122.765 120.400 0.102 0.000 2.393 48 K HA 0.081 4.409 4.320 0.013 0.000 0.193 48 K C -0.012 176.614 176.600 0.042 0.000 1.026 48 K CA -0.064 56.271 56.287 0.080 0.000 1.064 48 K CB -0.465 32.106 32.500 0.118 0.000 0.833 48 K HN 0.696 nan 8.250 nan 0.000 0.521 49 D N 1.178 121.588 120.400 0.017 0.000 2.454 49 D HA 0.136 4.783 4.640 0.013 0.000 0.225 49 D C 0.754 177.054 176.300 -0.001 0.000 1.081 49 D CA -0.443 53.553 54.000 -0.007 0.000 0.864 49 D CB 1.195 41.969 40.800 -0.044 0.000 1.040 49 D HN 0.053 nan 8.370 nan 0.000 0.517 50 K N 3.123 123.526 120.400 0.006 0.000 2.589 50 K HA -0.121 4.207 4.320 0.013 0.000 0.195 50 K C 1.133 177.741 176.600 0.012 0.000 1.040 50 K CA 0.881 57.175 56.287 0.011 0.000 0.950 50 K CB -0.001 32.501 32.500 0.004 0.000 0.781 50 K HN 0.442 nan 8.250 nan 0.000 0.486 51 A N 0.415 123.236 122.820 0.001 0.000 2.067 51 A HA -0.015 4.313 4.320 0.013 0.000 0.217 51 A C 2.033 179.620 177.584 0.006 0.000 1.156 51 A CA 0.727 52.764 52.037 0.001 0.000 0.683 51 A CB -0.091 18.901 19.000 -0.013 0.000 0.808 51 A HN 0.183 nan 8.150 nan 0.000 0.455 52 V N 0.705 120.619 119.914 0.001 0.000 2.379 52 V HA -0.207 3.921 4.120 0.013 0.000 0.245 52 V C 2.395 178.513 176.094 0.040 0.000 1.044 52 V CA 1.707 64.007 62.300 0.000 0.000 1.036 52 V CB -0.529 31.283 31.823 -0.017 0.000 0.664 52 V HN 0.565 nan 8.190 nan 0.000 0.453 53 I N 0.438 121.051 120.570 0.072 0.000 2.058 53 I HA -0.262 3.916 4.170 0.013 0.000 0.235 53 I C 2.299 178.545 176.117 0.214 0.000 1.053 53 I CA 2.003 63.401 61.300 0.163 0.000 1.313 53 I CB -1.224 36.844 38.000 0.113 0.000 1.039 53 I HN 0.282 nan 8.210 nan 0.000 0.396 54 D N 0.765 121.238 120.400 0.122 0.000 2.218 54 D HA -0.292 4.355 4.640 0.013 0.000 0.194 54 D C 1.934 178.304 176.300 0.117 0.000 1.007 54 D CA 1.897 55.971 54.000 0.122 0.000 0.879 54 D CB -0.466 40.367 40.800 0.055 0.000 0.918 54 D HN 0.601 nan 8.370 nan 0.000 0.449 55 E N 0.291 120.530 120.200 0.064 0.000 2.107 55 E HA -0.117 4.241 4.350 0.013 0.000 0.191 55 E C 2.165 178.754 176.600 -0.018 0.000 0.982 55 E CA 0.532 56.941 56.400 0.015 0.000 0.809 55 E CB -0.041 29.652 29.700 -0.011 0.000 0.756 55 E HN 0.270 nan 8.360 nan 0.000 0.459 56 I N 0.038 120.593 120.570 -0.025 0.000 2.226 56 I HA -0.215 3.963 4.170 0.013 0.000 0.245 56 I C 1.338 177.247 176.117 -0.347 0.000 1.100 56 I CA 1.163 62.341 61.300 -0.202 0.000 1.374 56 I CB -0.404 37.427 38.000 -0.281 0.000 1.057 56 I HN 0.116 nan 8.210 nan 0.000 0.413 57 F N 0.989 120.930 119.950 -0.016 0.000 2.692 57 F HA 0.136 4.669 4.527 0.010 0.000 0.303 57 F C 1.461 177.256 175.800 -0.008 0.000 1.114 57 F CA -0.206 57.789 58.000 -0.009 0.000 1.361 57 F CB -0.158 38.837 39.000 -0.007 0.000 1.063 57 F HN 0.078 nan 8.300 nan 0.000 0.550 58 Q N 1.153 120.995 119.800 0.070 0.000 2.289 58 Q HA 0.209 4.557 4.340 0.013 0.000 0.273 58 Q C 1.119 177.142 176.000 0.038 0.000 1.029 58 Q CA 1.092 56.927 55.803 0.054 0.000 0.896 58 Q CB 0.923 29.673 28.738 0.020 0.000 1.182 58 Q HN 0.646 nan 8.270 nan 0.000 0.385 59 G N 4.092 112.919 108.800 0.046 0.000 2.179 59 G HA2 -0.258 3.710 3.960 0.013 0.000 0.260 59 G HA3 -0.258 3.710 3.960 0.013 0.000 0.260 59 G C 0.587 175.510 174.900 0.039 0.000 0.977 59 G CA 0.402 45.521 45.100 0.033 0.000 0.641 59 G HN 0.653 nan 8.290 nan 0.000 0.533 60 L N -0.075 121.185 121.223 0.061 0.000 2.622 60 L HA 0.161 4.508 4.340 0.013 0.000 0.233 60 L C 0.891 177.800 176.870 0.066 0.000 1.156 60 L CA 0.840 55.720 54.840 0.067 0.000 0.866 60 L CB -0.068 42.051 42.059 0.101 0.000 0.980 60 L HN 0.038 nan 8.230 nan 0.000 0.448 61 D N 0.219 120.652 120.400 0.056 0.000 2.538 61 D HA 0.442 5.089 4.640 0.013 0.000 0.231 61 D C 0.320 176.638 176.300 0.029 0.000 1.229 61 D CA 0.248 54.273 54.000 0.042 0.000 0.828 61 D CB 0.954 41.777 40.800 0.038 0.000 1.035 61 D HN 0.226 nan 8.370 nan 0.000 0.495 62 A N 0.136 122.972 122.820 0.027 0.000 2.581 62 A HA 0.540 4.868 4.320 0.013 0.000 0.290 62 A C -0.677 176.918 177.584 0.018 0.000 1.119 62 A CA -0.787 51.262 52.037 0.020 0.000 0.670 62 A CB 0.729 19.739 19.000 0.016 0.000 1.280 62 A HN -0.047 nan 8.150 nan 0.000 0.425 63 N N 0.213 118.921 118.700 0.014 0.000 2.725 63 N HA -0.158 4.589 4.740 0.013 0.000 0.251 63 N C 0.709 176.227 175.510 0.014 0.000 1.031 63 N CA 1.200 54.257 53.050 0.012 0.000 0.720 63 N CB -0.763 37.730 38.487 0.010 0.000 0.930 63 N HN 0.631 nan 8.380 nan 0.000 0.543 64 Q N 0.037 119.847 119.800 0.016 0.000 2.291 64 Q HA -0.130 4.218 4.340 0.013 0.000 0.206 64 Q C 1.380 177.390 176.000 0.017 0.000 0.976 64 Q CA 1.623 57.437 55.803 0.018 0.000 0.875 64 Q CB -0.063 28.686 28.738 0.019 0.000 0.927 64 Q HN 0.739 nan 8.270 nan 0.000 0.450 65 D N 0.494 120.903 120.400 0.014 0.000 2.219 65 D HA -0.127 4.520 4.640 0.013 0.000 0.205 65 D C 0.040 176.346 176.300 0.010 0.000 0.970 65 D CA 0.474 54.481 54.000 0.012 0.000 0.851 65 D CB -0.256 40.550 40.800 0.010 0.000 0.943 65 D HN 0.250 nan 8.370 nan 0.000 0.488 66 E N 1.098 121.304 120.200 0.009 0.000 2.229 66 E HA 0.146 4.504 4.350 0.013 0.000 0.283 66 E C 0.177 176.783 176.600 0.010 0.000 1.030 66 E CA -0.488 55.916 56.400 0.006 0.000 0.836 66 E CB 0.886 30.589 29.700 0.005 0.000 1.068 66 E HN 0.143 nan 8.360 nan 0.000 0.401 67 Q N 1.110 120.914 119.800 0.007 0.000 2.212 67 Q HA 0.351 4.698 4.340 0.013 0.000 0.238 67 Q C -0.340 175.678 176.000 0.029 0.000 0.955 67 Q CA -0.710 55.102 55.803 0.015 0.000 0.906 67 Q CB 1.589 30.328 28.738 0.003 0.000 1.215 67 Q HN 0.288 nan 8.270 nan 0.000 0.478 68 V N 2.790 122.738 119.914 0.058 0.000 2.333 68 V HA 0.115 4.243 4.120 0.013 0.000 0.274 68 V C -0.124 176.077 176.094 0.178 0.000 1.028 68 V CA -0.737 61.623 62.300 0.099 0.000 0.851 68 V CB 0.889 32.779 31.823 0.111 0.000 1.000 68 V HN 0.732 nan 8.190 nan 0.000 0.456 69 D N 3.017 123.496 120.400 0.131 0.000 2.451 69 D HA 0.120 4.768 4.640 0.013 0.000 0.259 69 D C 0.951 177.308 176.300 0.095 0.000 1.201 69 D CA -0.748 53.347 54.000 0.159 0.000 1.028 69 D CB 0.668 41.503 40.800 0.058 0.000 1.095 69 D HN 0.232 nan 8.370 nan 0.000 0.539 70 F N -0.216 119.565 119.950 -0.282 0.000 2.171 70 F HA -0.144 4.391 4.527 0.014 0.000 0.300 70 F C 2.307 177.975 175.800 -0.220 0.000 1.090 70 F CA 1.505 59.132 58.000 -0.622 0.000 1.293 70 F CB -0.264 38.296 39.000 -0.732 0.000 1.013 70 F HN 0.318 nan 8.300 nan 0.000 0.486 71 Q N 0.854 120.567 119.800 -0.144 0.000 2.077 71 Q HA -0.281 4.066 4.340 0.013 0.000 0.206 71 Q C 2.241 178.123 176.000 -0.197 0.000 0.989 71 Q CA 2.349 58.050 55.803 -0.170 0.000 0.853 71 Q CB -0.538 28.161 28.738 -0.065 0.000 0.907 71 Q HN 0.638 nan 8.270 nan 0.000 0.418 72 E N -1.468 118.665 120.200 -0.112 0.000 2.150 72 E HA -0.170 4.187 4.350 0.013 0.000 0.193 72 E C 1.675 178.224 176.600 -0.086 0.000 0.985 72 E CA 0.796 57.151 56.400 -0.075 0.000 0.814 72 E CB -0.252 29.444 29.700 -0.006 0.000 0.752 72 E HN 0.499 nan 8.360 nan 0.000 0.466 73 F N 0.744 120.516 119.950 -0.296 0.000 2.163 73 F HA -0.100 4.436 4.527 0.015 0.000 0.297 73 F C 1.917 177.454 175.800 -0.438 0.000 1.094 73 F CA 1.130 58.936 58.000 -0.323 0.000 1.290 73 F CB 0.002 38.823 39.000 -0.299 0.000 1.017 73 F HN -0.021 nan 8.300 nan 0.000 0.483 74 I N -0.216 119.948 120.570 -0.677 0.000 2.185 74 I HA -0.409 3.769 4.170 0.013 0.000 0.246 74 I C 2.467 178.339 176.117 -0.410 0.000 1.088 74 I CA 1.645 62.581 61.300 -0.607 0.000 1.347 74 I CB -0.717 36.975 38.000 -0.514 0.000 1.041 74 I HN 0.112 nan 8.210 nan 0.000 0.415 75 S N 0.584 116.098 115.700 -0.309 0.000 2.383 75 S HA -0.123 4.354 4.470 0.013 0.000 0.229 75 S C 1.924 176.379 174.600 -0.243 0.000 1.030 75 S CA 1.278 59.345 58.200 -0.222 0.000 1.002 75 S CB -0.265 62.839 63.200 -0.160 0.000 0.829 75 S HN 0.348 nan 8.310 nan 0.000 0.467 76 L N 0.631 121.669 121.223 -0.308 0.000 2.131 76 L HA 0.001 4.348 4.340 0.013 0.000 0.206 76 L C 2.272 178.912 176.870 -0.382 0.000 1.087 76 L CA 0.581 55.233 54.840 -0.315 0.000 0.767 76 L CB -0.668 41.207 42.059 -0.307 0.000 0.917 76 L HN 0.165 nan 8.230 nan 0.000 0.441 77 V N 0.571 120.153 119.914 -0.553 0.000 2.392 77 V HA -0.321 3.807 4.120 0.013 0.000 0.249 77 V C 2.802 178.738 176.094 -0.264 0.000 1.059 77 V CA 1.884 63.909 62.300 -0.459 0.000 1.051 77 V CB -0.887 30.605 31.823 -0.550 0.000 0.658 77 V HN 0.486 nan 8.190 nan 0.000 0.455 78 A N -0.107 122.572 122.820 -0.235 0.000 1.902 78 A HA -0.160 4.167 4.320 0.013 0.000 0.217 78 A C 2.158 179.671 177.584 -0.119 0.000 1.181 78 A CA 1.839 53.783 52.037 -0.154 0.000 0.623 78 A CB -0.512 18.404 19.000 -0.140 0.000 0.818 78 A HN 0.516 nan 8.150 nan 0.000 0.443 79 I N -0.284 120.207 120.570 -0.133 0.000 2.286 79 I HA -0.268 3.909 4.170 0.013 0.000 0.248 79 I C 2.822 178.891 176.117 -0.080 0.000 1.115 79 I CA 1.144 62.384 61.300 -0.100 0.000 1.392 79 I CB -0.197 37.737 38.000 -0.111 0.000 1.065 79 I HN 0.351 nan 8.210 nan 0.000 0.418 80 A N 0.100 122.855 122.820 -0.108 0.000 2.016 80 A HA -0.075 4.253 4.320 0.013 0.000 0.217 80 A C 2.154 179.717 177.584 -0.036 0.000 1.162 80 A CA 0.784 52.776 52.037 -0.075 0.000 0.662 80 A CB -0.450 18.487 19.000 -0.105 0.000 0.812 80 A HN 0.339 nan 8.150 nan 0.000 0.450 81 L N 0.047 121.240 121.223 -0.050 0.000 2.109 81 L HA -0.045 4.303 4.340 0.013 0.000 0.207 81 L C 2.227 179.126 176.870 0.049 0.000 1.086 81 L CA 2.285 57.117 54.840 -0.014 0.000 0.760 81 L CB -0.462 41.569 42.059 -0.047 0.000 0.910 81 L HN 0.454 nan 8.230 nan 0.000 0.437 82 K N -0.632 119.790 120.400 0.037 0.000 2.002 82 K HA -0.179 4.149 4.320 0.013 0.000 0.209 82 K C 2.026 178.719 176.600 0.155 0.000 1.048 82 K CA 1.450 57.792 56.287 0.092 0.000 0.930 82 K CB -0.275 32.242 32.500 0.028 0.000 0.714 82 K HN 0.373 nan 8.250 nan 0.000 0.438 83 A N 1.016 123.892 122.820 0.093 0.000 1.908 83 A HA -0.148 4.179 4.320 0.013 0.000 0.218 83 A C 2.330 180.025 177.584 0.185 0.000 1.181 83 A CA 2.076 54.188 52.037 0.124 0.000 0.627 83 A CB -0.884 18.148 19.000 0.053 0.000 0.818 83 A HN 0.527 nan 8.150 nan 0.000 0.445 84 A N -1.556 121.345 122.820 0.134 0.000 1.969 84 A HA -0.169 4.159 4.320 0.013 0.000 0.218 84 A C 2.103 179.798 177.584 0.184 0.000 1.169 84 A CA 1.608 53.726 52.037 0.134 0.000 0.635 84 A CB -0.875 18.170 19.000 0.075 0.000 0.810 84 A HN 0.791 nan 8.150 nan 0.000 0.445 85 H N -2.360 116.789 119.070 0.132 0.000 2.326 85 H HA -0.193 4.377 4.556 0.022 0.000 0.301 85 H C 2.017 177.489 175.328 0.240 0.000 1.081 85 H CA 2.121 58.261 56.048 0.152 0.000 1.334 85 H CB -0.313 29.539 29.762 0.150 0.000 1.385 85 H HN 0.522 nan 8.280 nan 0.000 0.504 86 Y N 1.334 121.672 120.300 0.064 0.000 2.165 86 Y HA -0.264 4.282 4.550 -0.007 0.000 0.286 86 Y C 2.975 178.893 175.900 0.030 0.000 1.155 86 Y CA 2.157 60.275 58.100 0.029 0.000 1.164 86 Y CB -0.793 37.712 38.460 0.076 0.000 0.978 86 Y HN 0.380 nan 8.280 nan 0.000 0.513 87 H N -0.639 118.418 119.070 -0.022 0.000 2.423 87 H HA -0.119 4.446 4.556 0.016 0.000 0.297 87 H C 1.889 177.104 175.328 -0.188 0.000 1.075 87 H CA 1.756 57.746 56.048 -0.096 0.000 1.342 87 H CB -0.095 29.669 29.762 0.003 0.000 1.395 87 H HN 0.521 nan 8.280 nan 0.000 0.530 88 T N -2.183 112.211 114.554 -0.268 0.000 3.098 88 T HA -0.107 4.250 4.350 0.013 0.000 0.266 88 T C 1.248 175.570 174.700 -0.631 0.000 1.145 88 T CA 0.988 62.830 62.100 -0.430 0.000 1.092 88 T CB -0.355 68.278 68.868 -0.391 0.000 0.908 88 T HN 0.483 nan 8.240 nan 0.000 0.526 89 H N -0.219 118.606 119.070 -0.408 0.000 2.755 89 H HA 0.427 4.985 4.556 0.004 0.000 0.273 89 H C 0.758 175.850 175.328 -0.393 0.000 1.055 89 H CA -0.316 55.502 56.048 -0.383 0.000 1.191 89 H CB 0.599 30.104 29.762 -0.430 0.000 1.536 89 H HN 0.439 nan 8.280 nan 0.000 0.529 90 K N 0.000 120.175 120.400 -0.376 0.000 2.780 90 K HA 0.000 4.328 4.320 0.013 0.000 0.191 90 K CA 0.000 56.103 56.287 -0.306 0.000 0.838 90 K CB 0.000 32.317 32.500 -0.305 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543