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 1tbq_1_S DATA FIRST_RESID 1 DATA SEQUENCE EGGEPcAcPH ALHRVcGSDG ETYSNPcTLN cAKFNGKPEL VKVHDGPcEP DATA SEQUENCE DEDEDVcQEc DGDEYKPVcG SDDITYDNNc RLEcASISSS PGVELKHEGP DATA SEQUENCE cRT 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.619 176.600 0.031 0.000 1.382 1 E CA 0.000 56.425 56.400 0.042 0.000 0.976 1 E CB 0.000 29.738 29.700 0.063 0.000 0.812 2 G N 0.045 108.864 108.800 0.030 0.000 3.988 2 G HA2 0.472 4.432 3.960 0.000 0.000 0.195 2 G HA3 0.472 4.432 3.960 0.000 0.000 0.195 2 G C 0.496 175.405 174.900 0.015 0.000 1.060 2 G CA 0.621 45.734 45.100 0.021 0.000 0.847 2 G HN 0.843 nan 8.290 nan 0.000 0.515 3 G N 0.664 109.473 108.800 0.015 0.000 1.781 3 G HA2 -0.112 3.848 3.960 0.000 0.000 0.082 3 G HA3 -0.112 3.848 3.960 0.000 0.000 0.082 3 G C 0.673 175.568 174.900 -0.008 0.000 0.919 3 G CA 0.844 45.946 45.100 0.002 0.000 1.202 3 G HN 0.309 nan 8.290 nan 0.000 0.393 4 E N 1.351 121.541 120.200 -0.016 0.000 2.722 4 E HA -0.324 4.026 4.350 0.000 0.000 0.245 4 E C -0.517 176.042 176.600 -0.068 0.000 1.004 4 E CA 2.702 59.081 56.400 -0.035 0.000 1.405 4 E CB -1.241 28.445 29.700 -0.024 0.000 1.325 4 E HN 0.440 nan 8.360 nan 0.000 0.479 5 P HA -0.106 nan 4.420 nan 0.000 0.219 5 P C 0.591 177.817 177.300 -0.122 0.000 1.146 5 P CA 1.238 64.235 63.100 -0.170 0.000 0.808 5 P CB 0.150 31.753 31.700 -0.161 0.000 0.779 6 c N -1.696 116.870 118.600 -0.057 0.000 2.881 6 c HA 0.601 5.171 4.570 0.000 0.000 0.290 6 c C 1.068 175.139 174.090 -0.032 0.000 1.362 6 c CA -0.856 55.454 56.329 -0.031 0.000 1.757 6 c CB -1.478 41.034 42.510 0.003 0.000 2.265 6 c HN 0.150 nan 8.230 nan 0.000 0.600 7 A N 0.457 123.246 122.820 -0.053 0.000 2.366 7 A HA 0.607 4.927 4.320 0.000 0.000 0.322 7 A C -0.203 177.330 177.584 -0.084 0.000 1.397 7 A CA 0.031 52.030 52.037 -0.063 0.000 0.984 7 A CB -0.224 18.741 19.000 -0.059 0.000 1.149 7 A HN 0.596 nan 8.150 nan 0.000 0.540 8 c N 3.288 121.828 118.600 -0.100 0.000 2.779 8 c HA 0.786 5.356 4.570 0.000 0.000 0.314 8 c C -2.011 171.968 174.090 -0.185 0.000 1.231 8 c CA -0.861 55.405 56.329 -0.104 0.000 1.652 8 c CB 1.614 44.096 42.510 -0.046 0.000 2.198 8 c HN 0.820 nan 8.230 nan 0.000 0.483 9 P HA 0.240 nan 4.420 nan 0.000 0.282 9 P C -0.597 176.653 177.300 -0.084 0.000 1.249 9 P CA -0.031 62.977 63.100 -0.153 0.000 0.806 9 P CB 0.483 32.136 31.700 -0.079 0.000 0.984 10 H N 0.353 119.422 119.070 -0.001 0.000 2.930 10 H HA 0.407 4.963 4.556 0.000 0.000 0.307 10 H C 0.517 175.852 175.328 0.012 0.000 1.247 10 H CA -0.150 55.902 56.048 0.006 0.000 1.181 10 H CB -0.867 28.897 29.762 0.004 0.000 1.390 10 H HN 0.424 nan 8.280 nan 0.000 0.549 11 A N 0.645 123.537 122.820 0.121 0.000 2.320 11 A HA 0.536 4.856 4.320 0.000 0.000 0.334 11 A C -0.080 177.563 177.584 0.097 0.000 1.147 11 A CA -0.706 51.385 52.037 0.089 0.000 0.820 11 A CB 1.079 20.117 19.000 0.063 0.000 1.218 11 A HN 0.388 nan 8.150 nan 0.000 0.482 12 L N 1.432 122.709 121.223 0.090 0.000 2.276 12 L HA 0.384 4.724 4.340 0.000 0.000 0.286 12 L C -0.129 176.825 176.870 0.140 0.000 1.061 12 L CA 0.051 54.945 54.840 0.090 0.000 0.807 12 L CB 0.791 42.879 42.059 0.049 0.000 1.177 12 L HN 0.993 nan 8.230 nan 0.000 0.429 13 H N 3.179 122.262 119.070 0.023 0.000 3.080 13 H HA 0.258 4.814 4.556 0.000 0.000 0.211 13 H C -0.438 174.902 175.328 0.020 0.000 1.359 13 H CA -0.598 55.461 56.048 0.018 0.000 1.322 13 H CB 0.194 29.965 29.762 0.014 0.000 2.164 13 H HN 0.480 nan 8.280 nan 0.000 0.526 14 R N 0.559 121.067 120.500 0.014 0.000 2.697 14 R HA 0.287 4.627 4.340 0.000 0.000 0.265 14 R C -0.121 176.175 176.300 -0.006 0.000 1.009 14 R CA 0.873 56.984 56.100 0.018 0.000 1.099 14 R CB 0.568 30.864 30.300 -0.006 0.000 0.965 14 R HN 0.223 nan 8.270 nan 0.000 0.428 15 V N -1.398 118.529 119.914 0.021 0.000 3.206 15 V HA 0.464 4.584 4.120 0.000 0.000 0.305 15 V C -0.980 175.085 176.094 -0.048 0.000 1.257 15 V CA -1.286 60.994 62.300 -0.034 0.000 1.057 15 V CB 2.025 33.855 31.823 0.012 0.000 1.075 15 V HN 0.935 nan 8.190 nan 0.000 0.443 16 c N 2.382 120.856 118.600 -0.210 0.000 2.264 16 c HA 0.854 5.424 4.570 0.000 0.000 0.324 16 c C 0.973 175.059 174.090 -0.007 0.000 1.267 16 c CA 0.514 56.750 56.329 -0.156 0.000 1.618 16 c CB -0.568 41.702 42.510 -0.400 0.000 2.278 16 c HN 1.550 nan 8.230 nan 0.000 0.499 17 G N 4.561 113.484 108.800 0.205 0.000 2.390 17 G HA2 0.351 4.311 3.960 0.000 0.000 0.270 17 G HA3 0.351 4.311 3.960 0.000 0.000 0.270 17 G C 0.974 175.960 174.900 0.144 0.000 1.211 17 G CA 0.399 45.643 45.100 0.240 0.000 0.842 17 G HN 1.316 nan 8.290 nan 0.000 0.519 18 S N 1.402 117.153 115.700 0.086 0.000 2.423 18 S HA -0.228 4.242 4.470 0.000 0.000 0.238 18 S C 1.548 176.197 174.600 0.082 0.000 1.028 18 S CA 1.644 59.887 58.200 0.072 0.000 1.000 18 S CB -0.193 63.037 63.200 0.050 0.000 0.797 18 S HN 0.720 nan 8.310 nan 0.000 0.487 19 D N 1.035 121.503 120.400 0.114 0.000 2.358 19 D HA 0.153 4.793 4.640 0.000 0.000 0.241 19 D C 1.364 177.712 176.300 0.080 0.000 1.094 19 D CA 0.642 54.704 54.000 0.103 0.000 0.907 19 D CB -1.029 39.856 40.800 0.141 0.000 0.893 19 D HN 0.659 nan 8.370 nan 0.000 0.528 20 G N 0.016 108.862 108.800 0.075 0.000 2.162 20 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 20 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 20 G C -0.101 174.804 174.900 0.010 0.000 0.976 20 G CA 0.211 45.337 45.100 0.044 0.000 0.655 20 G HN 0.500 nan 8.290 nan 0.000 0.533 21 E N 0.219 120.418 120.200 -0.002 0.000 2.202 21 E HA 0.499 4.849 4.350 0.000 0.000 0.272 21 E C -0.422 176.061 176.600 -0.195 0.000 0.951 21 E CA -0.543 55.764 56.400 -0.154 0.000 0.813 21 E CB 1.252 30.757 29.700 -0.326 0.000 1.151 21 E HN 0.072 nan 8.360 nan 0.000 0.398 22 T N 2.498 116.921 114.554 -0.219 0.000 2.729 22 T HA 0.196 4.546 4.350 0.000 0.000 0.296 22 T C -0.856 173.692 174.700 -0.254 0.000 0.928 22 T CA -0.066 61.948 62.100 -0.143 0.000 1.045 22 T CB -0.176 68.640 68.868 -0.087 0.000 0.902 22 T HN 0.209 nan 8.240 nan 0.000 0.500 23 Y N 1.685 121.971 120.300 -0.024 0.000 2.320 23 Y HA 0.233 4.783 4.550 -0.000 0.000 0.334 23 Y C 1.919 177.819 175.900 0.000 0.000 1.055 23 Y CA -0.390 57.705 58.100 -0.009 0.000 1.143 23 Y CB 1.312 39.767 38.460 -0.008 0.000 1.193 23 Y HN 0.635 nan 8.280 nan 0.000 0.477 24 S N 2.089 117.867 115.700 0.130 0.000 2.378 24 S HA -0.267 4.203 4.470 0.000 0.000 0.229 24 S C 0.238 174.909 174.600 0.118 0.000 1.052 24 S CA 2.215 60.471 58.200 0.095 0.000 1.084 24 S CB -0.458 62.794 63.200 0.087 0.000 0.950 24 S HN 0.901 nan 8.310 nan 0.000 0.440 25 N N -2.081 116.701 118.700 0.136 0.000 2.823 25 N HA 0.341 5.081 4.740 0.000 0.000 0.251 25 N C -3.050 172.508 175.510 0.080 0.000 1.392 25 N CA -1.633 51.494 53.050 0.128 0.000 0.864 25 N CB 0.614 39.166 38.487 0.109 0.000 1.481 25 N HN -0.301 nan 8.380 nan 0.000 0.508 26 P HA -0.227 nan 4.420 nan 0.000 0.217 26 P C 1.146 178.407 177.300 -0.065 0.000 1.158 26 P CA 1.539 64.626 63.100 -0.021 0.000 0.887 26 P CB 0.049 31.727 31.700 -0.036 0.000 0.792 27 c N -0.793 117.772 118.600 -0.058 0.000 2.413 27 c HA -0.150 4.420 4.570 0.000 0.000 0.277 27 c C 2.867 176.918 174.090 -0.065 0.000 1.265 27 c CA 2.239 58.521 56.329 -0.079 0.000 1.752 27 c CB -1.887 40.581 42.510 -0.069 0.000 1.998 27 c HN 0.383 nan 8.230 nan 0.000 0.489 28 T N -0.862 113.688 114.554 -0.007 0.000 2.904 28 T HA -0.145 4.205 4.350 0.000 0.000 0.267 28 T C 1.836 176.532 174.700 -0.007 0.000 1.059 28 T CA 1.488 63.613 62.100 0.041 0.000 1.137 28 T CB -0.683 68.262 68.868 0.127 0.000 0.879 28 T HN 0.630 nan 8.240 nan 0.000 0.467 29 L N 1.874 123.021 121.223 -0.126 0.000 2.012 29 L HA -0.119 4.221 4.340 0.000 0.000 0.210 29 L C 2.688 179.342 176.870 -0.359 0.000 1.073 29 L CA 2.158 56.677 54.840 -0.534 0.000 0.748 29 L CB -0.749 41.010 42.059 -0.500 0.000 0.891 29 L HN 0.428 nan 8.230 nan 0.000 0.431 30 N N -0.535 118.028 118.700 -0.228 0.000 2.104 30 N HA -0.309 4.431 4.740 0.000 0.000 0.190 30 N C 2.142 177.542 175.510 -0.183 0.000 1.024 30 N CA 1.780 54.697 53.050 -0.221 0.000 0.853 30 N CB -0.402 37.911 38.487 -0.290 0.000 1.008 30 N HN 0.645 nan 8.380 nan 0.000 0.424 31 c N 0.946 119.465 118.600 -0.134 0.000 2.413 31 c HA 0.015 4.585 4.570 0.000 0.000 0.277 31 c C 2.999 177.108 174.090 0.033 0.000 1.265 31 c CA 1.337 57.636 56.329 -0.051 0.000 1.752 31 c CB -1.459 41.041 42.510 -0.017 0.000 1.998 31 c HN 0.576 nan 8.230 nan 0.000 0.489 32 A N 0.325 123.157 122.820 0.020 0.000 1.873 32 A HA -0.142 4.178 4.320 0.000 0.000 0.215 32 A C 2.260 179.891 177.584 0.078 0.000 1.186 32 A CA 1.913 53.993 52.037 0.072 0.000 0.616 32 A CB -0.838 18.231 19.000 0.115 0.000 0.823 32 A HN 0.767 nan 8.150 nan 0.000 0.442 33 K N -1.292 119.136 120.400 0.048 0.000 2.015 33 K HA -0.224 4.096 4.320 0.000 0.000 0.216 33 K C 1.668 178.429 176.600 0.267 0.000 1.052 33 K CA 2.236 58.605 56.287 0.136 0.000 0.937 33 K CB -0.422 32.174 32.500 0.161 0.000 0.719 33 K HN 0.316 nan 8.250 nan 0.000 0.446 34 F N 1.362 121.293 119.950 -0.032 0.000 2.146 34 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 34 F C 1.243 177.039 175.800 -0.007 0.000 1.096 34 F CA 0.901 58.890 58.000 -0.018 0.000 1.275 34 F CB -0.492 38.497 39.000 -0.019 0.000 1.008 34 F HN 0.087 nan 8.300 nan 0.000 0.480 35 N N 0.389 119.196 118.700 0.180 0.000 3.303 35 N HA 0.214 4.954 4.740 0.000 0.000 0.304 35 N C 1.141 176.691 175.510 0.068 0.000 1.302 35 N CA 0.845 53.955 53.050 0.099 0.000 1.213 35 N CB 0.038 38.578 38.487 0.089 0.000 1.481 35 N HN 0.422 nan 8.380 nan 0.000 0.546 36 G N 1.072 109.899 108.800 0.044 0.000 2.176 36 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 36 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 36 G C 0.333 175.253 174.900 0.035 0.000 0.986 36 G CA -0.243 44.875 45.100 0.030 0.000 0.643 36 G HN 0.452 nan 8.290 nan 0.000 0.522 37 K N -0.075 120.354 120.400 0.047 0.000 3.123 37 K HA 0.269 4.589 4.320 0.000 0.000 0.209 37 K C -2.125 174.496 176.600 0.036 0.000 1.132 37 K CA -1.190 55.125 56.287 0.046 0.000 0.992 37 K CB 1.752 34.293 32.500 0.068 0.000 0.773 37 K HN 0.060 nan 8.250 nan 0.000 0.458 38 P HA -0.169 nan 4.420 nan 0.000 0.227 38 P C 0.592 177.895 177.300 0.005 0.000 1.145 38 P CA 1.110 64.207 63.100 -0.005 0.000 0.769 38 P CB 0.219 31.880 31.700 -0.066 0.000 0.769 39 E N -1.163 119.044 120.200 0.011 0.000 2.447 39 E HA 0.025 4.375 4.350 0.000 0.000 0.195 39 E C 0.702 177.313 176.600 0.018 0.000 1.028 39 E CA -0.063 56.345 56.400 0.013 0.000 0.876 39 E CB -0.168 29.541 29.700 0.015 0.000 0.885 39 E HN 0.235 nan 8.360 nan 0.000 0.500 40 L N 1.902 123.135 121.223 0.015 0.000 2.410 40 L HA 0.091 4.431 4.340 0.000 0.000 0.273 40 L C -0.489 176.365 176.870 -0.028 0.000 1.144 40 L CA -0.050 54.788 54.840 -0.003 0.000 0.863 40 L CB 0.709 42.748 42.059 -0.033 0.000 1.140 40 L HN -0.317 nan 8.230 nan 0.000 0.463 41 V N 3.850 123.751 119.914 -0.021 0.000 3.102 41 V HA 0.459 4.579 4.120 0.000 0.000 0.312 41 V C -0.409 175.667 176.094 -0.029 0.000 1.135 41 V CA -1.223 61.063 62.300 -0.024 0.000 1.022 41 V CB 1.776 33.601 31.823 0.003 0.000 1.056 41 V HN 0.702 nan 8.190 nan 0.000 0.436 42 K N 1.244 121.626 120.400 -0.030 0.000 2.267 42 K HA 0.348 4.668 4.320 0.000 0.000 0.282 42 K C 0.817 177.421 176.600 0.008 0.000 1.078 42 K CA -0.218 56.054 56.287 -0.024 0.000 0.903 42 K CB 1.459 33.943 32.500 -0.028 0.000 1.111 42 K HN 0.673 nan 8.250 nan 0.000 0.475 43 V N 1.605 121.529 119.914 0.016 0.000 2.358 43 V HA -0.059 4.061 4.120 0.000 0.000 0.246 43 V C 0.406 176.591 176.094 0.153 0.000 1.047 43 V CA 1.199 63.549 62.300 0.085 0.000 1.035 43 V CB -1.261 30.647 31.823 0.140 0.000 0.658 43 V HN 1.015 nan 8.190 nan 0.000 0.452 44 H N -2.970 116.122 119.070 0.036 0.000 3.024 44 H HA 0.642 5.198 4.556 0.000 0.000 0.324 44 H C -1.738 173.611 175.328 0.034 0.000 1.347 44 H CA -0.952 55.114 56.048 0.030 0.000 1.182 44 H CB 0.197 29.972 29.762 0.022 0.000 1.889 44 H HN 0.078 nan 8.280 nan 0.000 0.528 45 D N 0.192 120.636 120.400 0.073 0.000 2.362 45 D HA 0.484 5.124 4.640 0.000 0.000 0.242 45 D C 0.827 177.150 176.300 0.039 0.000 1.132 45 D CA 2.058 56.066 54.000 0.013 0.000 0.907 45 D CB 0.936 41.758 40.800 0.037 0.000 1.195 45 D HN 1.026 nan 8.370 nan 0.000 0.429 46 G N 1.094 109.870 108.800 -0.040 0.000 2.662 46 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 46 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 46 G C -2.864 172.014 174.900 -0.037 0.000 1.271 46 G CA -1.158 43.944 45.100 0.003 0.000 0.816 46 G HN 0.390 nan 8.290 nan 0.000 0.608 47 P HA 0.241 nan 4.420 nan 0.000 0.271 47 P C 1.088 178.408 177.300 0.034 0.000 1.233 47 P CA 0.029 63.127 63.100 -0.003 0.000 0.789 47 P CB 0.853 32.557 31.700 0.007 0.000 0.951 48 c N -0.291 118.318 118.600 0.014 0.000 2.500 48 c HA 0.031 4.601 4.570 0.000 0.000 0.279 48 c C 1.407 175.544 174.090 0.078 0.000 1.288 48 c CA 0.754 57.124 56.329 0.067 0.000 1.710 48 c CB -0.975 41.552 42.510 0.028 0.000 2.052 48 c HN 0.608 nan 8.230 nan 0.000 0.488 49 E N 0.975 121.197 120.200 0.036 0.000 2.151 49 E HA 0.328 4.678 4.350 0.000 0.000 0.275 49 E C -2.583 174.030 176.600 0.022 0.000 0.936 49 E CA -1.746 54.670 56.400 0.027 0.000 0.777 49 E CB 1.062 30.768 29.700 0.010 0.000 1.108 49 E HN 0.189 nan 8.360 nan 0.000 0.401 50 P HA 0.045 nan 4.420 nan 0.000 0.265 50 P C -1.169 176.136 177.300 0.008 0.000 1.193 50 P CA -0.023 63.087 63.100 0.017 0.000 0.765 50 P CB 0.509 32.218 31.700 0.014 0.000 0.823 51 D N 1.183 121.586 120.400 0.005 0.000 2.357 51 D HA 0.059 4.699 4.640 0.000 0.000 0.242 51 D C 0.221 176.521 176.300 0.001 0.000 1.153 51 D CA -0.043 53.957 54.000 -0.000 0.000 0.918 51 D CB 0.229 41.028 40.800 -0.002 0.000 1.181 51 D HN 0.348 nan 8.370 nan 0.000 0.435 52 E N 0.921 121.120 120.200 -0.001 0.000 2.159 52 E HA 0.003 4.353 4.350 0.000 0.000 0.272 52 E C -0.593 176.007 176.600 0.000 0.000 1.138 52 E CA -0.182 56.218 56.400 -0.000 0.000 0.915 52 E CB 0.379 30.078 29.700 -0.002 0.000 1.028 52 E HN 0.224 nan 8.360 nan 0.000 0.423 53 D N 3.966 124.367 120.400 0.002 0.000 2.346 53 D HA -0.059 4.581 4.640 0.000 0.000 0.267 53 D C -0.147 176.155 176.300 0.003 0.000 1.320 53 D CA 0.336 54.338 54.000 0.003 0.000 0.951 53 D CB 0.172 40.975 40.800 0.005 0.000 1.079 53 D HN 0.368 nan 8.370 nan 0.000 0.509 54 E N 2.420 122.621 120.200 0.002 0.000 2.349 54 E HA 0.019 4.369 4.350 0.000 0.000 0.262 54 E C -0.456 176.147 176.600 0.005 0.000 1.088 54 E CA -0.687 55.715 56.400 0.003 0.000 0.899 54 E CB 0.743 30.443 29.700 0.001 0.000 1.044 54 E HN 0.231 nan 8.360 nan 0.000 0.420 55 D N 3.070 123.474 120.400 0.006 0.000 2.498 55 D HA 0.016 4.656 4.640 0.000 0.000 0.229 55 D C 0.895 177.199 176.300 0.007 0.000 1.188 55 D CA 0.001 54.006 54.000 0.008 0.000 1.028 55 D CB 0.208 41.013 40.800 0.009 0.000 1.087 55 D HN 0.252 nan 8.370 nan 0.000 0.510 56 V N 1.977 121.895 119.914 0.007 0.000 2.282 56 V HA -0.326 3.794 4.120 0.000 0.000 0.249 56 V C 2.214 178.311 176.094 0.005 0.000 1.057 56 V CA 1.609 63.912 62.300 0.004 0.000 1.032 56 V CB -0.526 31.299 31.823 0.003 0.000 0.645 56 V HN 0.699 nan 8.190 nan 0.000 0.447 57 c N -0.109 118.497 118.600 0.010 0.000 2.573 57 c HA 0.064 4.634 4.570 0.000 0.000 0.273 57 c C 2.428 176.527 174.090 0.014 0.000 1.346 57 c CA -0.127 56.210 56.329 0.012 0.000 1.702 57 c CB -1.800 40.724 42.510 0.023 0.000 1.751 57 c HN 0.639 nan 8.230 nan 0.000 0.583 58 Q N 1.844 121.650 119.800 0.011 0.000 2.290 58 Q HA -0.243 4.097 4.340 0.000 0.000 0.211 58 Q C 1.791 177.798 176.000 0.011 0.000 0.991 58 Q CA 1.437 57.247 55.803 0.011 0.000 0.893 58 Q CB 0.101 28.843 28.738 0.008 0.000 0.913 58 Q HN 0.517 nan 8.270 nan 0.000 0.428 59 E N -0.611 119.594 120.200 0.009 0.000 2.427 59 E HA -0.016 4.335 4.350 0.000 0.000 0.196 59 E C 1.395 178.002 176.600 0.011 0.000 1.028 59 E CA -0.193 56.211 56.400 0.008 0.000 0.864 59 E CB 0.237 29.939 29.700 0.004 0.000 0.813 59 E HN 0.510 nan 8.360 nan 0.000 0.514 60 c N 1.396 120.005 118.600 0.015 0.000 2.539 60 c HA 0.117 4.687 4.570 0.000 0.000 0.268 60 c C 0.911 175.017 174.090 0.028 0.000 1.395 60 c CA -1.048 55.294 56.329 0.021 0.000 1.757 60 c CB -1.048 41.478 42.510 0.027 0.000 1.851 60 c HN -0.051 nan 8.230 nan 0.000 0.545 61 D N 1.022 121.437 120.400 0.025 0.000 2.533 61 D HA -0.026 4.614 4.640 0.000 0.000 0.236 61 D C 1.354 177.670 176.300 0.026 0.000 1.137 61 D CA 0.921 54.937 54.000 0.026 0.000 0.867 61 D CB 0.123 40.935 40.800 0.020 0.000 1.170 61 D HN 0.409 nan 8.370 nan 0.000 0.474 62 G N 1.974 110.793 108.800 0.031 0.000 2.175 62 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 62 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 62 G C 0.202 175.123 174.900 0.035 0.000 0.982 62 G CA -0.090 45.028 45.100 0.030 0.000 0.641 62 G HN 0.559 nan 8.290 nan 0.000 0.527 63 D N 0.909 121.333 120.400 0.040 0.000 2.399 63 D HA 0.421 5.061 4.640 0.000 0.000 0.241 63 D C 0.811 177.147 176.300 0.060 0.000 1.133 63 D CA -0.056 53.968 54.000 0.041 0.000 0.890 63 D CB 0.624 41.446 40.800 0.037 0.000 1.201 63 D HN 0.429 nan 8.370 nan 0.000 0.432 64 E N 1.397 121.630 120.200 0.054 0.000 2.422 64 E HA -0.091 4.259 4.350 0.000 0.000 0.260 64 E C -0.810 175.857 176.600 0.111 0.000 1.108 64 E CA -0.293 56.153 56.400 0.077 0.000 0.943 64 E CB 0.417 30.149 29.700 0.053 0.000 0.961 64 E HN 0.413 nan 8.360 nan 0.000 0.443 65 Y N 3.603 123.913 120.300 0.016 0.000 2.504 65 Y HA 0.179 4.729 4.550 0.000 0.000 0.351 65 Y C -0.377 175.536 175.900 0.021 0.000 0.988 65 Y CA 0.060 58.171 58.100 0.019 0.000 1.239 65 Y CB 0.268 38.736 38.460 0.014 0.000 1.128 65 Y HN 0.322 nan 8.280 nan 0.000 0.525 66 K N 9.454 129.640 120.400 -0.356 0.000 2.827 66 K HA 0.308 4.628 4.320 0.000 0.000 0.186 66 K C -2.935 173.446 176.600 -0.366 0.000 1.093 66 K CA -2.130 53.985 56.287 -0.286 0.000 0.993 66 K CB 0.703 33.136 32.500 -0.111 0.000 1.199 66 K HN 0.385 nan 8.250 nan 0.000 0.598 67 P HA -0.137 nan 4.420 nan 0.000 0.261 67 P C -0.568 176.648 177.300 -0.140 0.000 1.165 67 P CA 0.046 62.912 63.100 -0.390 0.000 0.759 67 P CB 1.175 32.660 31.700 -0.359 0.000 0.772 68 V N 4.424 124.302 119.914 -0.060 0.000 2.925 68 V HA 0.449 4.569 4.120 0.000 0.000 0.311 68 V C -1.062 175.040 176.094 0.014 0.000 1.104 68 V CA -0.835 61.462 62.300 -0.006 0.000 0.954 68 V CB 2.285 34.110 31.823 0.004 0.000 1.022 68 V HN 0.863 nan 8.190 nan 0.000 0.427 69 c N 4.900 123.451 118.600 -0.082 0.000 2.341 69 c HA 0.931 5.501 4.570 0.000 0.000 0.338 69 c C 0.683 174.710 174.090 -0.105 0.000 1.257 69 c CA 0.390 56.619 56.329 -0.167 0.000 1.883 69 c CB -0.077 42.097 42.510 -0.559 0.000 2.334 69 c HN 1.288 nan 8.230 nan 0.000 0.524 70 G N 3.186 112.011 108.800 0.042 0.000 2.432 70 G HA2 0.431 4.391 3.960 0.000 0.000 0.331 70 G HA3 0.431 4.391 3.960 0.000 0.000 0.331 70 G C 0.803 175.712 174.900 0.015 0.000 1.170 70 G CA 0.317 45.452 45.100 0.058 0.000 0.943 70 G HN 1.343 nan 8.290 nan 0.000 0.483 71 S N 0.329 116.025 115.700 -0.006 0.000 2.444 71 S HA -0.223 4.247 4.470 0.000 0.000 0.244 71 S C 1.314 175.923 174.600 0.015 0.000 1.025 71 S CA 1.881 60.080 58.200 -0.003 0.000 0.995 71 S CB -0.197 63.000 63.200 -0.006 0.000 0.781 71 S HN 0.692 nan 8.310 nan 0.000 0.496 72 D N 0.544 120.970 120.400 0.043 0.000 2.336 72 D HA 0.102 4.742 4.640 0.000 0.000 0.228 72 D C -0.384 175.938 176.300 0.038 0.000 1.120 72 D CA 0.166 54.195 54.000 0.048 0.000 0.839 72 D CB -1.109 39.738 40.800 0.077 0.000 0.932 72 D HN 0.373 nan 8.370 nan 0.000 0.509 73 D N -0.190 120.223 120.400 0.020 0.000 2.708 73 D HA -0.168 4.472 4.640 0.000 0.000 0.236 73 D C -0.630 175.657 176.300 -0.020 0.000 1.146 73 D CA 0.565 54.564 54.000 -0.002 0.000 0.662 73 D CB -1.065 39.736 40.800 0.003 0.000 1.059 73 D HN 0.509 nan 8.370 nan 0.000 0.428 74 I N 0.196 120.756 120.570 -0.017 0.000 2.498 74 I HA 0.213 4.383 4.170 0.000 0.000 0.290 74 I C 0.400 176.358 176.117 -0.264 0.000 1.032 74 I CA -0.721 60.488 61.300 -0.152 0.000 1.073 74 I CB 1.942 39.828 38.000 -0.191 0.000 1.251 74 I HN -0.184 nan 8.210 nan 0.000 0.426 75 T N 5.135 119.499 114.554 -0.318 0.000 2.780 75 T HA 0.381 4.731 4.350 0.000 0.000 0.294 75 T C -0.780 173.644 174.700 -0.460 0.000 0.949 75 T CA -0.057 61.897 62.100 -0.243 0.000 1.074 75 T CB 0.127 68.926 68.868 -0.115 0.000 0.910 75 T HN 0.165 nan 8.240 nan 0.000 0.501 76 Y N 1.583 121.859 120.300 -0.040 0.000 2.352 76 Y HA 0.249 4.799 4.550 0.000 0.000 0.339 76 Y C 1.381 177.243 175.900 -0.063 0.000 0.992 76 Y CA -1.096 56.985 58.100 -0.032 0.000 1.100 76 Y CB 1.081 39.517 38.460 -0.040 0.000 1.192 76 Y HN 0.585 nan 8.280 nan 0.000 0.458 77 D N 1.515 121.961 120.400 0.077 0.000 2.133 77 D HA -0.190 4.450 4.640 0.000 0.000 0.192 77 D C 0.038 176.252 176.300 -0.144 0.000 1.001 77 D CA 1.907 55.910 54.000 0.004 0.000 0.844 77 D CB -0.042 40.890 40.800 0.220 0.000 0.944 77 D HN 0.726 nan 8.370 nan 0.000 0.447 78 N N -1.247 117.454 118.700 0.001 0.000 2.647 78 N HA 0.099 4.839 4.740 0.000 0.000 0.266 78 N C 0.134 175.651 175.510 0.012 0.000 1.373 78 N CA -0.719 52.318 53.050 -0.022 0.000 0.807 78 N CB 0.721 39.207 38.487 -0.001 0.000 1.513 78 N HN -0.392 nan 8.380 nan 0.000 0.505 79 N N -0.025 118.663 118.700 -0.019 0.000 2.069 79 N HA -0.180 4.560 4.740 0.000 0.000 0.191 79 N C 1.400 176.879 175.510 -0.053 0.000 1.031 79 N CA 1.128 54.153 53.050 -0.041 0.000 0.852 79 N CB -0.565 37.898 38.487 -0.041 0.000 1.018 79 N HN 0.679 nan 8.380 nan 0.000 0.423 80 c N 1.480 120.064 118.600 -0.027 0.000 2.391 80 c HA -0.068 4.502 4.570 0.000 0.000 0.276 80 c C 2.699 176.774 174.090 -0.025 0.000 1.217 80 c CA 0.712 57.027 56.329 -0.023 0.000 1.766 80 c CB -0.981 41.527 42.510 -0.003 0.000 2.046 80 c HN 0.370 nan 8.230 nan 0.000 0.475 81 R N 0.244 120.751 120.500 0.012 0.000 2.081 81 R HA -0.072 4.268 4.340 0.000 0.000 0.235 81 R C 2.009 178.270 176.300 -0.065 0.000 1.131 81 R CA 1.444 57.583 56.100 0.064 0.000 0.960 81 R CB -1.421 28.999 30.300 0.200 0.000 0.856 81 R HN 0.647 nan 8.270 nan 0.000 0.436 82 L N 1.527 122.593 121.223 -0.262 0.000 1.988 82 L HA -0.119 4.221 4.340 0.000 0.000 0.207 82 L C 2.080 178.706 176.870 -0.407 0.000 1.071 82 L CA 1.796 56.201 54.840 -0.724 0.000 0.744 82 L CB -0.478 41.244 42.059 -0.561 0.000 0.893 82 L HN 0.022 nan 8.230 nan 0.000 0.433 83 E N -0.388 119.679 120.200 -0.222 0.000 2.048 83 E HA -0.352 3.998 4.350 0.000 0.000 0.202 83 E C 2.359 178.890 176.600 -0.116 0.000 1.021 83 E CA 1.864 58.180 56.400 -0.141 0.000 0.825 83 E CB -1.395 28.253 29.700 -0.088 0.000 0.756 83 E HN 0.713 nan 8.360 nan 0.000 0.454 84 c N 1.139 119.687 118.600 -0.088 0.000 2.410 84 c HA -0.023 4.547 4.570 0.000 0.000 0.281 84 c C 2.843 176.901 174.090 -0.053 0.000 1.318 84 c CA 1.099 57.396 56.329 -0.052 0.000 1.776 84 c CB -1.087 41.409 42.510 -0.023 0.000 1.942 84 c HN 0.458 nan 8.230 nan 0.000 0.508 85 A N 0.670 123.431 122.820 -0.097 0.000 2.014 85 A HA -0.063 4.257 4.320 0.000 0.000 0.218 85 A C 2.375 179.914 177.584 -0.075 0.000 1.163 85 A CA 1.947 53.942 52.037 -0.070 0.000 0.652 85 A CB -0.967 17.950 19.000 -0.138 0.000 0.808 85 A HN 0.924 nan 8.150 nan 0.000 0.449 86 S N 0.578 116.210 115.700 -0.115 0.000 2.442 86 S HA -0.107 4.363 4.470 0.000 0.000 0.236 86 S C 1.459 176.032 174.600 -0.046 0.000 1.007 86 S CA 1.209 59.359 58.200 -0.083 0.000 0.965 86 S CB -0.743 62.400 63.200 -0.094 0.000 0.773 86 S HN 0.922 nan 8.310 nan 0.000 0.504 87 I N -0.839 119.708 120.570 -0.038 0.000 3.941 87 I HA 0.422 4.592 4.170 0.000 0.000 0.335 87 I C 0.869 176.979 176.117 -0.012 0.000 1.402 87 I CA 0.029 61.316 61.300 -0.022 0.000 1.112 87 I CB 0.243 38.230 38.000 -0.021 0.000 1.043 87 I HN 0.413 nan 8.210 nan 0.000 0.395 88 S N -0.418 115.277 115.700 -0.008 0.000 5.452 88 S HA 0.106 4.576 4.470 0.000 0.000 0.133 88 S C 1.371 175.980 174.600 0.015 0.000 1.088 88 S CA 0.519 58.721 58.200 0.004 0.000 1.304 88 S CB -0.202 63.003 63.200 0.008 0.000 2.087 88 S HN 0.272 nan 8.310 nan 0.000 0.718 89 S N 2.068 117.786 115.700 0.031 0.000 2.370 89 S HA 0.142 4.612 4.470 0.000 0.000 0.226 89 S C 0.728 175.360 174.600 0.054 0.000 1.033 89 S CA 1.315 59.547 58.200 0.053 0.000 1.011 89 S CB -0.393 62.866 63.200 0.098 0.000 0.852 89 S HN 0.527 nan 8.310 nan 0.000 0.457 90 S N 2.188 117.915 115.700 0.044 0.000 2.389 90 S HA 0.408 4.878 4.470 0.000 0.000 0.201 90 S C -2.883 171.718 174.600 0.001 0.000 1.422 90 S CA -1.162 57.059 58.200 0.036 0.000 1.216 90 S CB 1.309 64.552 63.200 0.071 0.000 1.130 90 S HN 0.073 nan 8.310 nan 0.000 0.465 91 P HA 0.107 nan 4.420 nan 0.000 0.264 91 P C 1.057 178.348 177.300 -0.015 0.000 1.183 91 P CA 1.063 64.158 63.100 -0.009 0.000 0.763 91 P CB 0.320 32.018 31.700 -0.003 0.000 0.807 92 G N 1.684 110.469 108.800 -0.024 0.000 2.200 92 G HA2 -0.290 3.670 3.960 0.000 0.000 0.267 92 G HA3 -0.290 3.670 3.960 0.000 0.000 0.267 92 G C 0.425 175.304 174.900 -0.035 0.000 0.993 92 G CA 0.177 45.261 45.100 -0.027 0.000 0.701 92 G HN 0.666 nan 8.290 nan 0.000 0.524 93 V N -0.148 119.738 119.914 -0.048 0.000 2.928 93 V HA 0.431 4.551 4.120 0.000 0.000 0.307 93 V C 0.535 176.582 176.094 -0.078 0.000 1.105 93 V CA 0.914 63.179 62.300 -0.058 0.000 1.223 93 V CB 0.993 32.765 31.823 -0.085 0.000 0.930 93 V HN 0.495 nan 8.190 nan 0.000 0.499 94 E N 4.439 124.602 120.200 -0.062 0.000 2.369 94 E HA 0.406 4.756 4.350 0.000 0.000 0.270 94 E C -1.266 175.297 176.600 -0.062 0.000 0.909 94 E CA -1.066 55.298 56.400 -0.061 0.000 0.775 94 E CB 1.815 31.494 29.700 -0.036 0.000 1.270 94 E HN 0.558 nan 8.360 nan 0.000 0.445 95 L N 2.740 123.926 121.223 -0.061 0.000 2.455 95 L HA 0.074 4.414 4.340 0.000 0.000 0.272 95 L C 0.651 177.497 176.870 -0.040 0.000 1.174 95 L CA 1.198 56.006 54.840 -0.054 0.000 0.869 95 L CB 0.698 42.733 42.059 -0.041 0.000 1.130 95 L HN 0.706 nan 8.230 nan 0.000 0.474 96 K N 3.363 123.723 120.400 -0.068 0.000 2.218 96 K HA 0.101 4.421 4.320 0.000 0.000 0.214 96 K C -0.665 175.941 176.600 0.010 0.000 1.033 96 K CA 0.310 56.560 56.287 -0.061 0.000 0.949 96 K CB 0.300 32.706 32.500 -0.158 0.000 0.993 96 K HN 0.888 nan 8.250 nan 0.000 0.464 97 H N -1.131 117.947 119.070 0.013 0.000 3.046 97 H HA 0.385 4.941 4.556 0.000 0.000 0.363 97 H C -1.541 173.790 175.328 0.006 0.000 1.203 97 H CA -1.017 55.035 56.048 0.006 0.000 1.169 97 H CB 0.788 30.554 29.762 0.006 0.000 1.851 97 H HN 0.022 nan 8.280 nan 0.000 0.546 98 E N 2.179 122.488 120.200 0.181 0.000 2.409 98 E HA 0.034 4.384 4.350 0.000 0.000 0.257 98 E C 1.088 177.805 176.600 0.195 0.000 1.150 98 E CA -0.262 56.205 56.400 0.112 0.000 0.942 98 E CB 0.568 30.299 29.700 0.051 0.000 0.979 98 E HN 0.428 nan 8.360 nan 0.000 0.447 99 G N 1.288 110.142 108.800 0.089 0.000 2.685 99 G HA2 -0.139 3.821 3.960 0.000 0.000 0.387 99 G HA3 -0.139 3.821 3.960 0.000 0.000 0.387 99 G C -3.128 171.831 174.900 0.099 0.000 1.324 99 G CA -0.993 44.159 45.100 0.088 0.000 0.878 99 G HN -0.053 nan 8.290 nan 0.000 0.527 100 P HA 0.222 nan 4.420 nan 0.000 0.279 100 P C 0.302 177.693 177.300 0.151 0.000 1.282 100 P CA -0.983 62.164 63.100 0.078 0.000 0.788 100 P CB 0.683 32.426 31.700 0.071 0.000 1.139 101 c N -0.998 117.652 118.600 0.083 0.000 2.325 101 c HA 0.412 4.982 4.570 0.000 0.000 0.370 101 c C 0.394 174.550 174.090 0.111 0.000 1.217 101 c CA -0.716 55.681 56.329 0.113 0.000 2.254 101 c CB 0.061 42.579 42.510 0.013 0.000 2.282 101 c HN 0.022 nan 8.230 nan 0.000 0.564 102 R N -0.196 120.375 120.500 0.117 0.000 2.867 102 R HA 0.581 4.921 4.340 0.000 0.000 0.268 102 R C -0.067 176.263 176.300 0.050 0.000 1.014 102 R CA -0.352 55.789 56.100 0.069 0.000 0.946 102 R CB 1.361 31.695 30.300 0.057 0.000 1.208 102 R HN 0.863 nan 8.270 nan 0.000 0.477 103 T N 0.000 114.573 114.554 0.032 0.000 3.816 103 T HA 0.000 4.350 4.350 0.000 0.000 0.228 103 T CA 0.000 62.114 62.100 0.023 0.000 1.349 103 T CB 0.000 68.879 68.868 0.018 0.000 0.612 103 T HN 0.000 nan 8.240 nan 0.000 0.658