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 3i1o_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.300 176.300 -0.001 0.000 0.893 5 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 5 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 6 I N 1.052 121.621 120.570 -0.001 0.000 2.466 6 I HA 0.383 4.553 4.170 0.000 0.000 0.289 6 I C -0.190 175.926 176.117 -0.001 0.000 1.026 6 I CA -0.573 60.727 61.300 -0.001 0.000 1.078 6 I CB 1.857 39.856 38.000 -0.001 0.000 1.249 6 I HN -0.124 nan 8.210 nan 0.000 0.429 7 R N 6.368 126.867 120.500 -0.001 0.000 2.332 7 R HA 0.468 4.808 4.340 0.000 0.000 0.306 7 R C -0.408 175.891 176.300 -0.002 0.000 1.117 7 R CA -0.372 55.727 56.100 -0.001 0.000 1.108 7 R CB 0.293 30.592 30.300 -0.001 0.000 1.126 7 R HN 0.604 nan 8.270 nan 0.000 0.548 8 I N -0.046 120.523 120.570 -0.002 0.000 2.213 8 I HA 0.291 4.461 4.170 0.000 0.000 0.295 8 I C -0.250 175.865 176.117 -0.003 0.000 1.172 8 I CA -0.625 60.673 61.300 -0.003 0.000 1.443 8 I CB 0.035 38.034 38.000 -0.003 0.000 1.491 8 I HN 0.167 nan 8.210 nan 0.000 0.652 9 R N 5.075 125.572 120.500 -0.004 0.000 2.507 9 R HA 0.232 4.572 4.340 0.000 0.000 0.341 9 R C -0.602 175.693 176.300 -0.007 0.000 0.960 9 R CA 0.017 56.114 56.100 -0.004 0.000 1.032 9 R CB 0.280 30.576 30.300 -0.006 0.000 0.933 9 R HN 0.662 nan 8.270 nan 0.000 0.418 10 L N 6.040 127.262 121.223 -0.002 0.000 2.288 10 L HA 0.166 4.506 4.340 0.000 0.000 0.283 10 L C 0.357 177.227 176.870 -0.000 0.000 1.072 10 L CA -0.370 54.468 54.840 -0.003 0.000 0.862 10 L CB 0.123 42.184 42.059 0.003 0.000 1.245 10 L HN 0.469 nan 8.230 nan 0.000 0.432 11 K N 3.074 123.461 120.400 -0.022 0.000 2.156 11 K HA 0.964 5.284 4.320 0.000 0.000 0.254 11 K C -1.015 175.535 176.600 -0.084 0.000 0.950 11 K CA -0.526 55.740 56.287 -0.036 0.000 0.849 11 K CB 3.008 35.471 32.500 -0.062 0.000 1.100 11 K HN 0.368 nan 8.250 nan 0.000 0.434 12 A N 1.843 124.613 122.820 -0.083 0.000 2.564 12 A HA 0.590 4.910 4.320 0.000 0.000 0.291 12 A C -0.766 176.759 177.584 -0.099 0.000 1.102 12 A CA -0.890 51.066 52.037 -0.135 0.000 0.660 12 A CB 0.287 19.278 19.000 -0.015 0.000 1.283 12 A HN 0.640 nan 8.150 nan 0.000 0.430 13 F N -0.157 119.822 119.950 0.049 0.000 2.698 13 F HA 0.180 4.707 4.527 0.000 0.000 0.295 13 F C -0.019 175.774 175.800 -0.013 0.000 1.124 13 F CA 0.278 58.298 58.000 0.033 0.000 1.426 13 F CB 0.751 39.754 39.000 0.005 0.000 1.120 13 F HN 0.348 nan 8.300 nan 0.000 0.583 14 D N -0.925 119.548 120.400 0.121 0.000 2.549 14 D HA 0.142 4.782 4.640 0.000 0.000 0.251 14 D C 0.630 176.889 176.300 -0.069 0.000 1.153 14 D CA -0.225 53.717 54.000 -0.097 0.000 0.861 14 D CB 0.781 41.550 40.800 -0.052 0.000 1.207 14 D HN 0.104 nan 8.370 nan 0.000 0.543 15 H N 2.601 121.728 119.070 0.096 0.000 2.352 15 H HA -0.110 4.446 4.556 0.000 0.000 0.299 15 H C 1.477 176.812 175.328 0.011 0.000 1.097 15 H CA 0.931 56.992 56.048 0.022 0.000 1.311 15 H CB -0.039 29.696 29.762 -0.044 0.000 1.377 15 H HN 0.387 nan 8.280 nan 0.000 0.504 16 R N 0.095 120.624 120.500 0.049 0.000 2.178 16 R HA -0.172 4.168 4.340 0.000 0.000 0.257 16 R C 2.109 178.426 176.300 0.029 0.000 1.163 16 R CA 1.763 57.882 56.100 0.032 0.000 0.981 16 R CB -0.319 29.981 30.300 -0.000 0.000 0.878 16 R HN 0.195 nan 8.270 nan 0.000 0.454 17 L N 0.014 121.253 121.223 0.026 0.000 2.349 17 L HA 0.179 4.519 4.340 0.000 0.000 0.200 17 L C 1.997 178.885 176.870 0.030 0.000 1.064 17 L CA 0.829 55.683 54.840 0.024 0.000 0.821 17 L CB -0.208 41.862 42.059 0.019 0.000 1.027 17 L HN 0.068 nan 8.230 nan 0.000 0.476 18 I N -0.335 120.263 120.570 0.047 0.000 2.657 18 I HA -0.279 3.891 4.170 0.000 0.000 0.261 18 I C 1.673 177.811 176.117 0.036 0.000 1.212 18 I CA 1.534 62.863 61.300 0.048 0.000 1.453 18 I CB 0.003 38.055 38.000 0.087 0.000 1.092 18 I HN 0.428 nan 8.210 nan 0.000 0.452 19 D N -0.411 120.011 120.400 0.038 0.000 2.379 19 D HA -0.141 4.499 4.640 0.000 0.000 0.218 19 D C 1.948 178.258 176.300 0.015 0.000 1.006 19 D CA 0.384 54.396 54.000 0.021 0.000 0.893 19 D CB 0.070 40.883 40.800 0.022 0.000 1.019 19 D HN 0.297 nan 8.370 nan 0.000 0.503 20 Q N 0.600 120.412 119.800 0.019 0.000 2.124 20 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 20 Q C 1.840 177.846 176.000 0.009 0.000 0.977 20 Q CA 1.455 57.266 55.803 0.013 0.000 0.850 20 Q CB -0.012 28.734 28.738 0.013 0.000 0.901 20 Q HN 0.266 nan 8.270 nan 0.000 0.429 21 A N -0.001 122.825 122.820 0.010 0.000 1.855 21 A HA -0.135 4.185 4.320 0.000 0.000 0.215 21 A C 2.261 179.848 177.584 0.005 0.000 1.191 21 A CA 1.977 54.018 52.037 0.007 0.000 0.613 21 A CB -1.013 17.991 19.000 0.006 0.000 0.829 21 A HN 0.477 nan 8.150 nan 0.000 0.442 22 T N 0.652 115.210 114.554 0.005 0.000 2.849 22 T HA -0.030 4.320 4.350 0.000 0.000 0.270 22 T C 2.037 176.738 174.700 0.002 0.000 1.066 22 T CA 1.384 63.486 62.100 0.003 0.000 1.130 22 T CB -0.495 68.373 68.868 0.001 0.000 0.864 22 T HN 0.611 nan 8.240 nan 0.000 0.481 23 A N 2.187 125.008 122.820 0.003 0.000 1.827 23 A HA -0.146 4.174 4.320 0.000 0.000 0.215 23 A C 2.308 179.893 177.584 0.002 0.000 1.212 23 A CA 1.297 53.335 52.037 0.002 0.000 0.624 23 A CB -0.668 18.334 19.000 0.004 0.000 0.853 23 A HN 0.350 nan 8.150 nan 0.000 0.450 24 E N -0.088 120.114 120.200 0.002 0.000 2.118 24 E HA -0.148 4.202 4.350 0.000 0.000 0.195 24 E C 1.452 178.052 176.600 0.001 0.000 0.992 24 E CA 1.065 57.466 56.400 0.002 0.000 0.804 24 E CB -0.339 29.363 29.700 0.002 0.000 0.741 24 E HN 0.701 nan 8.360 nan 0.000 0.458 25 I N 0.995 121.566 120.570 0.001 0.000 3.688 25 I HA -0.047 4.123 4.170 0.000 0.000 0.307 25 I C 1.162 177.279 176.117 0.000 0.000 1.287 25 I CA 0.011 61.312 61.300 0.001 0.000 1.192 25 I CB 0.222 38.222 38.000 0.000 0.000 1.043 25 I HN -0.144 nan 8.210 nan 0.000 0.442 26 V N -0.567 119.347 119.914 0.000 0.000 3.245 26 V HA 0.069 4.189 4.120 0.000 0.000 0.246 26 V C 1.674 177.767 176.094 -0.000 0.000 1.487 26 V CA 0.222 62.522 62.300 -0.000 0.000 1.154 26 V CB 0.510 32.333 31.823 -0.001 0.000 0.971 26 V HN 0.241 nan 8.190 nan 0.000 0.443 27 E N 0.151 120.351 120.200 -0.000 0.000 2.463 27 E HA 0.053 4.403 4.350 0.000 0.000 0.191 27 E C 1.512 178.112 176.600 0.000 0.000 1.083 27 E CA 0.704 57.104 56.400 -0.000 0.000 0.872 27 E CB 0.727 30.427 29.700 0.000 0.000 0.966 27 E HN 0.517 nan 8.360 nan 0.000 0.491 28 T N -1.564 112.990 114.554 0.000 0.000 2.989 28 T HA 0.283 4.633 4.350 0.000 0.000 0.250 28 T C 1.481 176.181 174.700 -0.000 0.000 0.981 28 T CA 0.671 62.771 62.100 0.000 0.000 0.980 28 T CB 0.384 69.252 68.868 0.000 0.000 1.133 28 T HN 0.148 nan 8.240 nan 0.000 0.489 29 A N 1.131 123.951 122.820 -0.000 0.000 1.963 29 A HA 0.324 4.644 4.320 0.000 0.000 0.207 29 A C 2.108 179.691 177.584 -0.000 0.000 1.243 29 A CA 0.605 52.642 52.037 -0.000 0.000 0.728 29 A CB -0.282 18.718 19.000 -0.001 0.000 0.895 29 A HN 0.300 nan 8.150 nan 0.000 0.467 30 K N 0.648 121.047 120.400 -0.001 0.000 2.439 30 K HA -0.039 4.281 4.320 0.000 0.000 0.197 30 K C 1.816 178.416 176.600 -0.001 0.000 1.041 30 K CA 0.652 56.939 56.287 -0.001 0.000 0.970 30 K CB -0.229 32.271 32.500 -0.001 0.000 0.773 30 K HN 0.478 nan 8.250 nan 0.000 0.479 31 R N 0.679 121.179 120.500 -0.000 0.000 2.104 31 R HA -0.063 4.277 4.340 0.000 0.000 0.219 31 R C 0.354 176.654 176.300 -0.000 0.000 1.150 31 R CA 1.491 57.591 56.100 -0.000 0.000 0.900 31 R CB -0.929 29.371 30.300 -0.000 0.000 0.804 31 R HN 0.106 nan 8.270 nan 0.000 0.448 32 T N 0.114 114.668 114.554 -0.000 0.000 2.829 32 T HA 0.246 4.596 4.350 0.000 0.000 0.293 32 T C -0.102 174.598 174.700 -0.000 0.000 0.970 32 T CA 0.886 62.986 62.100 -0.000 0.000 1.168 32 T CB -0.108 68.760 68.868 -0.000 0.000 0.911 32 T HN 0.695 nan 8.240 nan 0.000 0.535 33 G N 3.845 112.645 108.800 -0.000 0.000 3.038 33 G HA2 0.112 4.072 3.960 0.000 0.000 0.241 33 G HA3 0.112 4.072 3.960 0.000 0.000 0.241 33 G C 0.258 175.158 174.900 -0.000 0.000 0.968 33 G CA -0.314 44.786 45.100 -0.000 0.000 0.949 33 G HN 1.546 nan 8.290 nan 0.000 0.394 34 A N 2.087 124.907 122.820 -0.000 0.000 3.125 34 A HA 0.405 4.725 4.320 0.000 0.000 0.272 34 A C 1.607 179.190 177.584 -0.001 0.000 1.976 34 A CA 1.542 53.578 52.037 -0.001 0.000 1.502 34 A CB 0.053 19.053 19.000 -0.001 0.000 0.959 34 A HN 1.035 nan 8.150 nan 0.000 0.608 35 Q N 0.996 120.796 119.800 -0.001 0.000 1.896 35 Q HA 0.030 4.370 4.340 0.000 0.000 0.205 35 Q C 0.434 176.434 176.000 -0.001 0.000 0.978 35 Q CA 1.766 57.568 55.803 -0.001 0.000 0.850 35 Q CB -0.384 28.354 28.738 -0.001 0.000 0.908 35 Q HN 0.925 nan 8.270 nan 0.000 0.431 36 V N 1.493 121.407 119.914 -0.001 0.000 4.056 36 V HA -0.227 3.893 4.120 0.000 0.000 0.459 36 V C 0.364 176.457 176.094 -0.001 0.000 0.682 36 V CA 1.055 63.355 62.300 -0.001 0.000 1.872 36 V CB -1.107 30.716 31.823 -0.001 0.000 2.268 36 V HN 0.530 nan 8.190 nan 0.000 0.494 37 R N 2.549 123.049 120.500 -0.001 0.000 2.476 37 R HA 0.483 4.823 4.340 0.000 0.000 0.276 37 R C 0.848 177.147 176.300 -0.001 0.000 0.941 37 R CA 1.069 57.168 56.100 -0.001 0.000 1.088 37 R CB 0.898 31.198 30.300 -0.001 0.000 1.216 37 R HN 2.322 nan 8.270 nan 0.000 0.533 38 G N 1.803 110.602 108.800 -0.002 0.000 3.129 38 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 38 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 38 G C -2.639 172.259 174.900 -0.002 0.000 0.989 38 G CA -0.408 44.691 45.100 -0.002 0.000 0.810 38 G HN 0.136 nan 8.290 nan 0.000 0.539 39 P HA 0.439 nan 4.420 nan 0.000 0.276 39 P C -0.295 177.002 177.300 -0.004 0.000 1.253 39 P CA -0.086 63.013 63.100 -0.003 0.000 0.766 39 P CB 0.918 32.614 31.700 -0.005 0.000 0.845 40 I N 7.545 128.115 120.570 -0.000 0.000 2.362 40 I HA 0.257 4.427 4.170 0.000 0.000 0.289 40 I C -1.039 175.082 176.117 0.006 0.000 0.994 40 I CA -2.606 58.695 61.300 0.001 0.000 1.158 40 I CB 1.914 39.916 38.000 0.003 0.000 1.315 40 I HN 0.209 nan 8.210 nan 0.000 0.451 41 P HA -0.094 nan 4.420 nan 0.000 0.213 41 P C -0.022 177.305 177.300 0.046 0.000 1.170 41 P CA 0.791 63.901 63.100 0.016 0.000 0.898 41 P CB 0.273 31.973 31.700 -0.000 0.000 0.787 42 L N -2.577 118.667 121.223 0.036 0.000 0.588 42 L HA -0.129 4.211 4.340 0.000 0.000 0.356 42 L C -2.111 174.797 176.870 0.063 0.000 0.998 42 L CA 0.046 54.910 54.840 0.040 0.000 1.223 42 L CB -2.621 39.457 42.059 0.033 0.000 0.010 42 L HN 0.159 nan 8.230 nan 0.000 0.092 43 P HA 0.107 nan 4.420 nan 0.000 0.268 43 P C 0.014 177.333 177.300 0.033 0.000 1.208 43 P CA -0.168 62.958 63.100 0.042 0.000 0.777 43 P CB 0.239 31.950 31.700 0.018 0.000 0.875 44 T N 1.596 116.139 114.554 -0.018 0.000 3.449 44 T HA 0.162 4.512 4.350 0.000 0.000 0.387 44 T C 1.340 175.971 174.700 -0.114 0.000 1.222 44 T CA -0.063 61.900 62.100 -0.228 0.000 1.008 44 T CB 0.271 68.879 68.868 -0.433 0.000 1.688 44 T HN 0.468 nan 8.240 nan 0.000 0.542 45 R N -0.512 119.920 120.500 -0.115 0.000 2.599 45 R HA 0.097 4.437 4.340 0.000 0.000 0.248 45 R C -0.480 175.825 176.300 0.008 0.000 0.970 45 R CA -0.138 55.947 56.100 -0.025 0.000 1.188 45 R CB 0.293 30.599 30.300 0.009 0.000 1.736 45 R HN 0.683 nan 8.270 nan 0.000 0.504 46 K N 2.915 123.314 120.400 -0.002 0.000 4.863 46 K HA -0.189 4.131 4.320 0.000 0.000 0.277 46 K C -0.794 175.847 176.600 0.068 0.000 0.662 46 K CA 0.855 57.170 56.287 0.045 0.000 0.717 46 K CB -0.477 32.043 32.500 0.033 0.000 2.144 46 K HN -0.001 nan 8.250 nan 0.000 0.366 47 E N 3.558 123.826 120.200 0.113 0.000 2.406 47 E HA -0.066 4.284 4.350 0.000 0.000 0.258 47 E C 0.233 176.904 176.600 0.118 0.000 1.043 47 E CA 0.276 56.745 56.400 0.115 0.000 0.929 47 E CB 0.287 30.114 29.700 0.212 0.000 0.969 47 E HN 0.540 nan 8.360 nan 0.000 0.462 48 R N 2.403 122.890 120.500 -0.021 0.000 2.449 48 R HA 0.400 4.740 4.340 0.000 0.000 0.296 48 R C -0.436 175.760 176.300 -0.173 0.000 1.047 48 R CA 0.109 56.184 56.100 -0.042 0.000 1.018 48 R CB 0.098 30.351 30.300 -0.078 0.000 0.962 48 R HN 0.244 nan 8.270 nan 0.000 0.428 49 F N 1.278 121.265 119.950 0.061 0.000 2.574 49 F HA 0.366 4.893 4.527 0.000 0.000 0.313 49 F C -0.375 175.501 175.800 0.126 0.000 1.130 49 F CA -0.408 57.651 58.000 0.099 0.000 0.936 49 F CB 2.846 41.920 39.000 0.123 0.000 1.219 49 F HN 0.726 nan 8.300 nan 0.000 0.445 50 T N 1.733 116.478 114.554 0.318 0.000 3.032 50 T HA 0.708 5.058 4.350 0.000 0.000 0.312 50 T C -1.442 173.398 174.700 0.233 0.000 1.078 50 T CA -0.734 61.496 62.100 0.217 0.000 1.028 50 T CB 1.130 70.042 68.868 0.072 0.000 1.091 50 T HN 0.813 nan 8.240 nan 0.000 0.457 51 V N 2.251 122.312 119.914 0.244 0.000 2.876 51 V HA 0.769 4.889 4.120 0.000 0.000 0.312 51 V C -0.186 175.985 176.094 0.128 0.000 1.085 51 V CA -1.379 61.035 62.300 0.189 0.000 0.945 51 V CB 1.579 33.527 31.823 0.208 0.000 1.017 51 V HN 1.107 nan 8.190 nan 0.000 0.428 52 L N 2.556 123.830 121.223 0.086 0.000 2.492 52 L HA 0.233 4.573 4.340 0.000 0.000 0.280 52 L C 1.227 178.136 176.870 0.064 0.000 1.240 52 L CA 0.855 55.729 54.840 0.056 0.000 0.831 52 L CB 0.750 42.834 42.059 0.040 0.000 1.100 52 L HN 0.875 nan 8.230 nan 0.000 0.505 53 I N -0.716 119.880 120.570 0.044 0.000 3.565 53 I HA 0.038 4.208 4.170 0.000 0.000 0.287 53 I C 1.156 177.296 176.117 0.038 0.000 1.193 53 I CA 0.238 61.566 61.300 0.046 0.000 1.402 53 I CB 0.800 38.819 38.000 0.032 0.000 1.284 53 I HN 0.561 nan 8.210 nan 0.000 0.454 54 S N 2.106 117.823 115.700 0.028 0.000 2.548 54 S HA 0.233 4.703 4.470 0.000 0.000 0.277 54 S C -1.150 173.478 174.600 0.048 0.000 1.315 54 S CA -1.221 56.997 58.200 0.030 0.000 1.050 54 S CB 0.855 64.063 63.200 0.013 0.000 0.918 54 S HN 0.214 nan 8.310 nan 0.000 0.497 55 P HA -0.033 nan 4.420 nan 0.000 0.228 55 P C -0.211 177.178 177.300 0.148 0.000 1.151 55 P CA 1.079 64.227 63.100 0.081 0.000 0.770 55 P CB -0.117 31.623 31.700 0.067 0.000 0.786 56 H N -1.911 117.165 119.070 0.010 0.000 3.129 56 H HA 0.340 4.896 4.556 0.000 0.000 0.342 56 H C -0.082 175.251 175.328 0.008 0.000 1.092 56 H CA -0.503 55.550 56.048 0.008 0.000 1.310 56 H CB 0.645 30.411 29.762 0.006 0.000 1.932 56 H HN -0.157 nan 8.280 nan 0.000 0.507 57 V N 3.876 123.512 119.914 -0.463 0.000 2.083 57 V HA -0.400 3.720 4.120 0.000 0.000 0.189 57 V C -0.052 175.943 176.094 -0.166 0.000 2.191 57 V CA 1.978 64.062 62.300 -0.360 0.000 2.383 57 V CB -0.441 31.071 31.823 -0.518 0.000 1.198 57 V HN 1.332 nan 8.190 nan 0.000 0.366 58 N N -1.242 117.383 118.700 -0.125 0.000 2.753 58 N HA -0.171 4.569 4.740 0.000 0.000 0.252 58 N C 0.291 175.775 175.510 -0.043 0.000 1.071 58 N CA 1.345 54.355 53.050 -0.066 0.000 0.690 58 N CB -0.888 37.570 38.487 -0.047 0.000 0.906 58 N HN 0.887 nan 8.380 nan 0.000 0.552 59 K N -1.355 119.020 120.400 -0.042 0.000 2.366 59 K HA 0.077 4.397 4.320 0.000 0.000 0.198 59 K C 0.286 176.876 176.600 -0.018 0.000 1.044 59 K CA 0.852 57.124 56.287 -0.025 0.000 0.973 59 K CB 0.148 32.634 32.500 -0.024 0.000 0.767 59 K HN 0.203 nan 8.250 nan 0.000 0.475 60 D N 0.482 120.869 120.400 -0.021 0.000 2.885 60 D HA 0.279 4.919 4.640 0.000 0.000 0.234 60 D C 0.091 176.382 176.300 -0.016 0.000 1.129 60 D CA 0.205 54.195 54.000 -0.017 0.000 0.991 60 D CB 0.207 40.997 40.800 -0.017 0.000 1.137 60 D HN 0.435 nan 8.370 nan 0.000 0.459 61 A N 0.707 123.518 122.820 -0.015 0.000 1.497 61 A HA 0.498 4.818 4.320 0.000 0.000 0.153 61 A C -0.474 177.100 177.584 -0.018 0.000 1.527 61 A CA -0.548 51.479 52.037 -0.016 0.000 2.655 61 A CB 0.622 19.615 19.000 -0.012 0.000 2.828 61 A HN 0.227 nan 8.150 nan 0.000 1.298 62 R N -0.464 120.031 120.500 -0.010 0.000 1.024 62 R HA -0.098 4.242 4.340 0.000 0.000 0.429 62 R C -1.799 174.477 176.300 -0.041 0.000 1.365 62 R CA 0.700 56.797 56.100 -0.005 0.000 1.302 62 R CB -0.908 29.393 30.300 0.002 0.000 3.631 62 R HN 0.678 nan 8.270 nan 0.000 0.508 63 D N 1.612 121.980 120.400 -0.052 0.000 2.192 63 D HA 0.180 4.820 4.640 0.000 0.000 0.246 63 D C -0.445 175.627 176.300 -0.379 0.000 1.042 63 D CA -0.356 53.511 54.000 -0.222 0.000 0.847 63 D CB 1.099 41.773 40.800 -0.211 0.000 1.186 63 D HN 0.201 nan 8.370 nan 0.000 0.461 64 Q N 2.476 121.996 119.800 -0.466 0.000 2.245 64 Q HA 0.401 4.741 4.340 0.000 0.000 0.256 64 Q C -0.844 174.820 176.000 -0.560 0.000 0.942 64 Q CA -0.520 55.081 55.803 -0.337 0.000 0.896 64 Q CB 1.758 30.404 28.738 -0.153 0.000 1.272 64 Q HN 0.482 nan 8.270 nan 0.000 0.442 65 Y N -0.404 119.945 120.300 0.081 0.000 2.609 65 Y HA 0.458 5.008 4.550 0.000 0.000 0.342 65 Y C -0.128 175.832 175.900 0.099 0.000 1.058 65 Y CA -0.959 57.181 58.100 0.067 0.000 1.055 65 Y CB 2.532 41.011 38.460 0.032 0.000 1.292 65 Y HN 0.619 nan 8.280 nan 0.000 0.476 66 E N 2.467 122.811 120.200 0.239 0.000 2.331 66 E HA 0.647 4.997 4.350 0.000 0.000 0.275 66 E C -1.887 174.764 176.600 0.084 0.000 0.895 66 E CA -0.789 55.703 56.400 0.153 0.000 0.753 66 E CB 1.963 31.727 29.700 0.107 0.000 1.216 66 E HN 0.652 nan 8.360 nan 0.000 0.434 67 I N 1.769 122.387 120.570 0.080 0.000 2.560 67 I HA 0.400 4.570 4.170 0.000 0.000 0.278 67 I C -0.472 175.718 176.117 0.121 0.000 1.089 67 I CA -1.004 60.293 61.300 -0.005 0.000 1.086 67 I CB 1.190 39.088 38.000 -0.171 0.000 1.202 67 I HN 0.386 nan 8.210 nan 0.000 0.471 68 R N 2.716 123.311 120.500 0.158 0.000 2.272 68 R HA 0.367 4.707 4.340 0.000 0.000 0.334 68 R C -0.675 175.755 176.300 0.216 0.000 1.117 68 R CA -0.358 55.824 56.100 0.137 0.000 0.966 68 R CB -0.162 30.255 30.300 0.194 0.000 1.049 68 R HN 0.472 nan 8.270 nan 0.000 0.477 69 T N 3.774 118.416 114.554 0.145 0.000 3.162 69 T HA 0.115 4.465 4.350 0.000 0.000 0.316 69 T C 0.097 174.776 174.700 -0.035 0.000 1.182 69 T CA -0.488 61.667 62.100 0.092 0.000 1.015 69 T CB -0.174 68.738 68.868 0.074 0.000 1.089 69 T HN 0.437 nan 8.240 nan 0.000 0.646 70 H N 1.592 120.725 119.070 0.105 0.000 2.548 70 H HA 0.645 5.201 4.556 0.000 0.000 0.366 70 H C -0.177 175.164 175.328 0.020 0.000 1.433 70 H CA -0.581 55.511 56.048 0.072 0.000 1.443 70 H CB 1.061 30.892 29.762 0.115 0.000 1.594 70 H HN 0.324 nan 8.280 nan 0.000 0.608 71 L N -0.028 121.309 121.223 0.189 0.000 2.622 71 L HA 0.385 4.725 4.340 0.000 0.000 0.258 71 L C -1.172 175.734 176.870 0.059 0.000 0.996 71 L CA -0.602 54.287 54.840 0.082 0.000 0.858 71 L CB 1.762 43.850 42.059 0.048 0.000 1.449 71 L HN 0.531 nan 8.230 nan 0.000 0.411 72 R N 2.185 122.703 120.500 0.030 0.000 3.003 72 R HA 0.673 5.013 4.340 0.000 0.000 0.251 72 R C -0.612 175.694 176.300 0.010 0.000 1.265 72 R CA -0.500 55.610 56.100 0.016 0.000 1.026 72 R CB 0.848 31.154 30.300 0.010 0.000 1.307 72 R HN 0.774 nan 8.270 nan 0.000 0.475 73 L N -0.865 120.361 121.223 0.005 0.000 2.249 73 L HA 0.122 4.462 4.340 0.000 0.000 0.204 73 L C 0.900 177.771 176.870 0.001 0.000 1.135 73 L CA 0.226 55.068 54.840 0.003 0.000 1.070 73 L CB 0.071 42.132 42.059 0.003 0.000 2.194 73 L HN 0.400 nan 8.230 nan 0.000 0.504 74 V N -0.911 119.003 119.914 0.000 0.000 0.635 74 V HA -0.418 3.702 4.120 0.000 0.000 0.092 74 V C 0.103 176.197 176.094 -0.000 0.000 1.463 74 V CA 1.991 64.291 62.300 -0.000 0.000 3.271 74 V CB -1.026 30.797 31.823 -0.000 0.000 0.530 74 V HN 0.808 nan 8.190 nan 0.000 0.535 75 D N -0.562 119.838 120.400 -0.000 0.000 10.441 75 D HA -0.099 4.541 4.640 0.000 0.000 0.313 75 D C -0.949 175.351 176.300 -0.001 0.000 2.994 75 D CA 1.247 55.247 54.000 -0.000 0.000 2.691 75 D CB -0.350 40.450 40.800 -0.000 0.000 1.149 75 D HN 0.669 nan 8.370 nan 0.000 0.886 76 I N 2.133 122.703 120.570 -0.001 0.000 2.892 76 I HA 0.419 4.589 4.170 0.000 0.000 0.306 76 I C 1.244 177.361 176.117 -0.001 0.000 1.078 76 I CA -0.965 60.335 61.300 -0.001 0.000 1.032 76 I CB 2.260 40.259 38.000 -0.001 0.000 1.229 76 I HN 0.236 nan 8.210 nan 0.000 0.435 77 V N 0.930 120.844 119.914 -0.001 0.000 3.250 77 V HA 0.138 4.258 4.120 0.000 0.000 0.240 77 V C 0.118 176.212 176.094 -0.000 0.000 1.275 77 V CA 0.323 62.623 62.300 -0.000 0.000 1.206 77 V CB 0.277 32.100 31.823 -0.000 0.000 0.976 77 V HN 0.593 nan 8.190 nan 0.000 0.467 78 E N 2.048 122.248 120.200 -0.000 0.000 2.105 78 E HA 0.263 4.613 4.350 0.000 0.000 0.285 78 E C -2.290 174.309 176.600 -0.000 0.000 1.055 78 E CA -2.345 54.054 56.400 -0.000 0.000 0.843 78 E CB 1.137 30.837 29.700 -0.000 0.000 1.067 78 E HN 0.228 nan 8.360 nan 0.000 0.398 79 P HA -0.000 nan 4.420 nan 0.000 0.269 79 P C -0.813 176.487 177.300 -0.000 0.000 1.601 79 P CA 0.022 63.121 63.100 -0.000 0.000 0.831 79 P CB -0.456 31.244 31.700 -0.000 0.000 1.688 80 T N -2.888 111.666 114.554 -0.000 0.000 2.737 80 T HA 0.136 4.486 4.350 0.000 0.000 0.296 80 T C 1.276 175.976 174.700 -0.000 0.000 0.922 80 T CA -0.635 61.464 62.100 -0.000 0.000 1.079 80 T CB 1.371 70.239 68.868 -0.000 0.000 0.892 80 T HN 0.059 nan 8.240 nan 0.000 0.514 81 E N 2.818 123.018 120.200 -0.000 0.000 2.132 81 E HA -0.258 4.092 4.350 0.000 0.000 0.218 81 E C 1.222 177.821 176.600 -0.000 0.000 1.058 81 E CA 1.875 58.275 56.400 -0.000 0.000 0.882 81 E CB -0.148 29.552 29.700 -0.000 0.000 0.774 81 E HN 0.836 nan 8.360 nan 0.000 0.467 82 K N 0.070 120.470 120.400 -0.000 0.000 3.319 82 K HA 0.059 4.379 4.320 0.000 0.000 0.296 82 K C 0.561 177.160 176.600 -0.000 0.000 0.916 82 K CA 0.563 56.850 56.287 -0.000 0.000 1.103 82 K CB -0.122 32.378 32.500 -0.000 0.000 1.142 82 K HN -0.028 nan 8.250 nan 0.000 0.416 83 T N -2.877 111.677 114.554 -0.000 0.000 3.356 83 T HA -0.015 4.335 4.350 0.000 0.000 0.268 83 T C 0.717 175.417 174.700 -0.001 0.000 0.851 83 T CA 0.314 62.413 62.100 -0.000 0.000 0.801 83 T CB -0.271 68.597 68.868 -0.000 0.000 1.240 83 T HN 0.143 nan 8.240 nan 0.000 0.747 84 V N -0.416 119.498 119.914 -0.001 0.000 3.654 84 V HA 0.440 4.560 4.120 0.000 0.000 0.204 84 V C 1.756 177.850 176.094 -0.001 0.000 1.135 84 V CA 0.891 63.191 62.300 -0.001 0.000 1.368 84 V CB -0.820 31.003 31.823 -0.001 0.000 1.519 84 V HN 0.082 nan 8.190 nan 0.000 0.496 85 D N 1.755 122.154 120.400 -0.001 0.000 2.265 85 D HA -0.031 4.609 4.640 0.000 0.000 0.208 85 D C 1.110 177.410 176.300 -0.001 0.000 0.977 85 D CA 1.519 55.519 54.000 -0.001 0.000 0.871 85 D CB -0.136 40.664 40.800 -0.001 0.000 0.925 85 D HN 0.702 nan 8.370 nan 0.000 0.485 86 A N 0.101 122.920 122.820 -0.001 0.000 3.290 86 A HA 0.396 4.716 4.320 0.000 0.000 0.297 86 A C 0.626 178.210 177.584 -0.000 0.000 1.285 86 A CA -0.299 51.738 52.037 -0.000 0.000 1.060 86 A CB 0.032 19.032 19.000 -0.000 0.000 1.114 86 A HN 0.259 nan 8.150 nan 0.000 0.601 87 L N -1.605 119.617 121.223 -0.001 0.000 2.899 87 L HA 0.095 4.435 4.340 0.000 0.000 0.329 87 L C 1.610 178.480 176.870 -0.001 0.000 1.061 87 L CA 0.675 55.514 54.840 -0.001 0.000 1.569 87 L CB -0.857 41.202 42.059 -0.001 0.000 2.617 87 L HN 0.581 nan 8.230 nan 0.000 0.549 88 M N -0.050 119.550 119.600 -0.001 0.000 2.213 88 M HA -0.136 4.344 4.480 0.000 0.000 0.263 88 M C 1.540 177.840 176.300 -0.001 0.000 1.062 88 M CA 1.586 56.885 55.300 -0.001 0.000 1.105 88 M CB -0.225 32.374 32.600 -0.001 0.000 1.385 88 M HN 0.089 nan 8.290 nan 0.000 0.417 89 R N 0.492 120.992 120.500 -0.001 0.000 2.423 89 R HA 0.165 4.505 4.340 0.000 0.000 0.248 89 R C -0.093 176.207 176.300 -0.001 0.000 1.019 89 R CA 0.127 56.226 56.100 -0.001 0.000 1.119 89 R CB 0.038 30.337 30.300 -0.001 0.000 1.176 89 R HN 0.295 nan 8.270 nan 0.000 0.526 90 L N 1.413 122.636 121.223 -0.001 0.000 2.804 90 L HA 0.198 4.538 4.340 0.000 0.000 0.294 90 L C -1.453 175.416 176.870 -0.001 0.000 1.355 90 L CA -0.434 54.406 54.840 -0.001 0.000 0.749 90 L CB 0.875 42.934 42.059 -0.000 0.000 1.103 90 L HN 0.061 nan 8.230 nan 0.000 0.542 91 D N 1.095 121.494 120.400 -0.001 0.000 2.518 91 D HA 0.172 4.812 4.640 0.000 0.000 0.230 91 D C 0.835 177.134 176.300 -0.001 0.000 1.138 91 D CA -0.522 53.477 54.000 -0.002 0.000 0.964 91 D CB 0.796 41.595 40.800 -0.002 0.000 1.011 91 D HN 0.233 nan 8.370 nan 0.000 0.517 92 L N -1.926 119.297 121.223 -0.001 0.000 2.902 92 L HA 0.482 4.822 4.340 0.000 0.000 0.254 92 L C 1.009 177.879 176.870 0.000 0.000 1.115 92 L CA -0.225 54.615 54.840 -0.000 0.000 0.947 92 L CB -1.224 40.835 42.059 0.000 0.000 1.369 92 L HN 0.175 nan 8.230 nan 0.000 0.538 93 A N 2.386 125.206 122.820 0.000 0.000 2.899 93 A HA 0.481 4.801 4.320 0.000 0.000 0.290 93 A C 1.062 178.647 177.584 0.001 0.000 1.768 93 A CA 0.698 52.735 52.037 0.001 0.000 1.304 93 A CB -1.088 17.912 19.000 0.001 0.000 0.990 93 A HN 0.573 nan 8.150 nan 0.000 0.596 94 A N 1.355 124.176 122.820 0.001 0.000 2.257 94 A HA 0.781 5.101 4.320 0.000 0.000 0.290 94 A C 1.650 179.236 177.584 0.004 0.000 1.201 94 A CA 0.365 52.403 52.037 0.002 0.000 0.863 94 A CB -0.032 18.969 19.000 0.002 0.000 1.256 94 A HN 2.368 nan 8.150 nan 0.000 0.506 95 G N -2.388 106.415 108.800 0.005 0.000 3.079 95 G HA2 -0.132 3.828 3.960 0.000 0.000 0.214 95 G HA3 -0.132 3.828 3.960 0.000 0.000 0.214 95 G C 0.665 175.569 174.900 0.008 0.000 1.335 95 G CA 0.866 45.972 45.100 0.010 0.000 0.822 95 G HN 2.235 nan 8.290 nan 0.000 0.545 96 V N -1.055 118.859 119.914 0.000 0.000 3.302 96 V HA 0.803 4.923 4.120 0.000 0.000 0.316 96 V C 0.001 176.081 176.094 -0.024 0.000 1.111 96 V CA -0.360 61.932 62.300 -0.013 0.000 1.029 96 V CB 1.784 33.602 31.823 -0.009 0.000 1.170 96 V HN 0.402 nan 8.190 nan 0.000 0.452 97 D N 0.166 120.540 120.400 -0.043 0.000 2.225 97 D HA 0.481 5.121 4.640 0.000 0.000 0.248 97 D C -0.826 175.456 176.300 -0.030 0.000 1.096 97 D CA -0.129 53.845 54.000 -0.044 0.000 0.863 97 D CB 1.756 42.513 40.800 -0.073 0.000 1.156 97 D HN 0.497 nan 8.370 nan 0.000 0.450 98 V N 4.831 124.732 119.914 -0.022 0.000 2.383 98 V HA 0.184 4.304 4.120 0.000 0.000 0.261 98 V C 0.156 176.242 176.094 -0.013 0.000 0.987 98 V CA -0.795 61.496 62.300 -0.015 0.000 0.853 98 V CB 0.722 32.539 31.823 -0.010 0.000 1.095 98 V HN 0.546 nan 8.190 nan 0.000 0.461 99 Q N 3.266 123.057 119.800 -0.015 0.000 2.259 99 Q HA 0.640 4.980 4.340 0.000 0.000 0.249 99 Q C -1.112 174.882 176.000 -0.009 0.000 0.914 99 Q CA -0.354 55.441 55.803 -0.012 0.000 0.904 99 Q CB 1.583 30.312 28.738 -0.015 0.000 1.213 99 Q HN 0.700 nan 8.270 nan 0.000 0.428 100 I N 1.841 122.407 120.570 -0.007 0.000 2.441 100 I HA 0.428 4.598 4.170 0.000 0.000 0.295 100 I C -0.459 175.655 176.117 -0.004 0.000 0.994 100 I CA -0.607 60.690 61.300 -0.005 0.000 1.144 100 I CB 2.166 40.164 38.000 -0.004 0.000 1.314 100 I HN 0.502 nan 8.210 nan 0.000 0.445 101 S N 5.869 121.567 115.700 -0.003 0.000 2.537 101 S HA 0.785 5.255 4.470 0.000 0.000 0.271 101 S C -1.266 173.332 174.600 -0.002 0.000 1.148 101 S CA -0.475 57.724 58.200 -0.003 0.000 0.868 101 S CB 2.214 65.412 63.200 -0.003 0.000 1.115 101 S HN 0.506 nan 8.310 nan 0.000 0.461 102 L N 0.000 121.222 121.223 -0.001 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 102 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502