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 2wg5_1_I DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSPPL LVGVVSDILE DGRVVVKSST DATA SEQUENCE GPKFVVNTSQ YINEEELKPG ARVALNQQTL AIVNVLP 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.300 176.300 0.000 0.000 1.140 34 M CA 0.000 55.300 55.300 0.001 0.000 0.988 34 M CB 0.000 32.600 32.600 0.000 0.000 1.302 35 K N 0.451 120.851 120.400 0.000 0.000 2.116 35 K HA 0.065 4.385 4.320 0.000 0.000 0.203 35 K C 1.355 177.956 176.600 0.001 0.000 1.052 35 K CA 1.373 57.661 56.287 0.000 0.000 0.952 35 K CB -0.148 32.352 32.500 0.000 0.000 0.729 35 K HN 0.489 nan 8.250 nan 0.000 0.446 36 Q N 0.008 119.809 119.800 0.002 0.000 2.435 36 Q HA 0.161 4.501 4.340 0.000 0.000 0.207 36 Q C 1.995 177.997 176.000 0.003 0.000 0.956 36 Q CA 0.870 56.675 55.803 0.002 0.000 0.917 36 Q CB 0.038 28.777 28.738 0.003 0.000 0.997 36 Q HN 0.466 nan 8.270 nan 0.000 0.497 37 L N -0.694 120.530 121.223 0.002 0.000 2.202 37 L HA -0.026 4.314 4.340 0.000 0.000 0.205 37 L C 1.948 178.819 176.870 0.002 0.000 1.083 37 L CA 0.548 55.390 54.840 0.003 0.000 0.790 37 L CB -0.182 41.878 42.059 0.002 0.000 0.942 37 L HN 0.130 nan 8.230 nan 0.000 0.452 38 E N 0.532 120.733 120.200 0.001 0.000 2.077 38 E HA -0.214 4.136 4.350 0.000 0.000 0.193 38 E C 1.611 178.212 176.600 0.001 0.000 0.989 38 E CA 1.354 57.754 56.400 0.000 0.000 0.800 38 E CB 0.088 29.788 29.700 -0.001 0.000 0.746 38 E HN 0.381 nan 8.360 nan 0.000 0.452 39 D N 0.324 120.725 120.400 0.002 0.000 2.097 39 D HA -0.149 4.491 4.640 0.000 0.000 0.195 39 D C 1.808 178.112 176.300 0.006 0.000 0.989 39 D CA 1.027 55.030 54.000 0.004 0.000 0.827 39 D CB -0.103 40.699 40.800 0.004 0.000 0.966 39 D HN -0.103 nan 8.370 nan 0.000 0.456 40 K N 0.616 121.020 120.400 0.006 0.000 2.009 40 K HA -0.099 4.221 4.320 0.000 0.000 0.210 40 K C 1.947 178.553 176.600 0.009 0.000 1.049 40 K CA 0.774 57.066 56.287 0.008 0.000 0.929 40 K CB -0.708 31.796 32.500 0.007 0.000 0.714 40 K HN -0.028 nan 8.250 nan 0.000 0.440 41 V N 1.463 121.381 119.914 0.006 0.000 2.453 41 V HA -0.231 3.889 4.120 0.000 0.000 0.252 41 V C 2.236 178.333 176.094 0.005 0.000 1.068 41 V CA 1.939 64.242 62.300 0.005 0.000 1.070 41 V CB -0.479 31.345 31.823 0.002 0.000 0.664 41 V HN 0.349 nan 8.190 nan 0.000 0.461 42 E N 0.270 120.473 120.200 0.004 0.000 2.060 42 E HA -0.155 4.195 4.350 0.000 0.000 0.189 42 E C 2.292 178.898 176.600 0.010 0.000 0.974 42 E CA 1.323 57.724 56.400 0.002 0.000 0.808 42 E CB -0.221 29.479 29.700 -0.000 0.000 0.768 42 E HN 0.928 nan 8.360 nan 0.000 0.453 43 E N 0.787 120.997 120.200 0.017 0.000 2.110 43 E HA -0.138 4.212 4.350 0.000 0.000 0.193 43 E C 2.259 178.881 176.600 0.037 0.000 0.988 43 E CA 0.901 57.319 56.400 0.030 0.000 0.804 43 E CB -0.515 29.202 29.700 0.028 0.000 0.745 43 E HN 0.140 nan 8.360 nan 0.000 0.458 44 L N 0.604 121.843 121.223 0.027 0.000 2.056 44 L HA -0.125 4.215 4.340 0.000 0.000 0.207 44 L C 2.676 179.563 176.870 0.029 0.000 1.078 44 L CA 0.877 55.734 54.840 0.028 0.000 0.749 44 L CB -0.372 41.699 42.059 0.020 0.000 0.901 44 L HN 0.189 nan 8.230 nan 0.000 0.433 45 L N -0.407 120.827 121.223 0.019 0.000 2.079 45 L HA -0.244 4.096 4.340 0.000 0.000 0.210 45 L C 2.808 179.690 176.870 0.020 0.000 1.081 45 L CA 1.728 56.577 54.840 0.015 0.000 0.752 45 L CB -0.435 41.624 42.059 -0.001 0.000 0.896 45 L HN 0.436 nan 8.230 nan 0.000 0.433 46 S N -1.134 114.577 115.700 0.018 0.000 2.421 46 S HA -0.083 4.387 4.470 0.000 0.000 0.224 46 S C 1.924 176.578 174.600 0.091 0.000 1.035 46 S CA 0.149 58.349 58.200 0.000 0.000 0.953 46 S CB -0.016 63.195 63.200 0.018 0.000 0.810 46 S HN 0.266 nan 8.310 nan 0.000 0.497 47 K N 1.548 122.026 120.400 0.129 0.000 2.044 47 K HA -0.060 4.260 4.320 0.000 0.000 0.210 47 K C 1.913 178.578 176.600 0.109 0.000 1.049 47 K CA 1.809 58.188 56.287 0.153 0.000 0.927 47 K CB -0.325 32.231 32.500 0.094 0.000 0.713 47 K HN 0.337 nan 8.250 nan 0.000 0.443 48 N N 0.111 118.850 118.700 0.065 0.000 2.223 48 N HA -0.182 4.558 4.740 0.000 0.000 0.185 48 N C 1.547 177.071 175.510 0.023 0.000 1.016 48 N CA 0.986 54.059 53.050 0.038 0.000 0.863 48 N CB -0.373 38.130 38.487 0.028 0.000 0.983 48 N HN 0.293 nan 8.380 nan 0.000 0.429 49 Y N 0.940 121.173 120.300 -0.111 0.000 2.181 49 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 49 Y C 2.046 177.849 175.900 -0.161 0.000 1.146 49 Y CA 1.807 59.800 58.100 -0.178 0.000 1.164 49 Y CB -0.512 37.776 38.460 -0.287 0.000 0.982 49 Y HN 0.220 nan 8.280 nan 0.000 0.515 50 H N -0.444 118.656 119.070 0.051 0.000 2.389 50 H HA -0.084 4.472 4.556 0.000 0.000 0.299 50 H C 2.206 177.471 175.328 -0.105 0.000 1.081 50 H CA 1.541 57.561 56.048 -0.046 0.000 1.345 50 H CB -0.121 29.690 29.762 0.082 0.000 1.393 50 H HN 0.316 nan 8.280 nan 0.000 0.520 51 L N 0.494 121.745 121.223 0.047 0.000 2.017 51 L HA -0.195 4.145 4.340 0.000 0.000 0.208 51 L C 2.221 179.056 176.870 -0.060 0.000 1.073 51 L CA 1.471 56.311 54.840 -0.001 0.000 0.745 51 L CB -0.295 41.769 42.059 0.008 0.000 0.894 51 L HN 0.356 nan 8.230 nan 0.000 0.432 52 E N -0.244 119.892 120.200 -0.107 0.000 2.160 52 E HA -0.260 4.090 4.350 0.000 0.000 0.195 52 E C 1.813 178.307 176.600 -0.177 0.000 0.991 52 E CA 1.439 57.758 56.400 -0.134 0.000 0.810 52 E CB -0.142 29.468 29.700 -0.150 0.000 0.742 52 E HN 0.436 nan 8.360 nan 0.000 0.466 53 N N 0.416 118.959 118.700 -0.262 0.000 2.216 53 N HA -0.177 4.563 4.740 0.000 0.000 0.183 53 N C 1.753 177.194 175.510 -0.116 0.000 1.017 53 N CA 0.955 53.860 53.050 -0.242 0.000 0.861 53 N CB 0.162 38.440 38.487 -0.348 0.000 0.986 53 N HN -0.027 nan 8.380 nan 0.000 0.428 54 E N -0.088 120.065 120.200 -0.078 0.000 2.072 54 E HA -0.089 4.261 4.350 0.000 0.000 0.191 54 E C 1.779 178.353 176.600 -0.044 0.000 0.985 54 E CA 0.951 57.324 56.400 -0.044 0.000 0.801 54 E CB -0.322 29.364 29.700 -0.024 0.000 0.750 54 E HN 0.167 nan 8.360 nan 0.000 0.452 55 V N 1.005 120.889 119.914 -0.050 0.000 2.255 55 V HA -0.319 3.802 4.120 0.000 0.000 0.247 55 V C 2.408 178.474 176.094 -0.047 0.000 1.051 55 V CA 2.033 64.307 62.300 -0.043 0.000 1.018 55 V CB -1.122 30.676 31.823 -0.043 0.000 0.641 55 V HN 0.472 nan 8.190 nan 0.000 0.445 56 A N -0.124 122.659 122.820 -0.061 0.000 1.908 56 A HA -0.271 4.049 4.320 0.000 0.000 0.218 56 A C 2.351 179.906 177.584 -0.048 0.000 1.181 56 A CA 2.153 54.156 52.037 -0.057 0.000 0.627 56 A CB -0.538 18.419 19.000 -0.072 0.000 0.818 56 A HN 0.541 nan 8.150 nan 0.000 0.445 57 R N -0.692 119.780 120.500 -0.047 0.000 2.096 57 R HA 0.023 4.363 4.340 0.000 0.000 0.235 57 R C 1.840 178.121 176.300 -0.031 0.000 1.127 57 R CA 1.397 57.474 56.100 -0.037 0.000 0.968 57 R CB -0.368 29.912 30.300 -0.033 0.000 0.861 57 R HN 0.511 nan 8.270 nan 0.000 0.440 58 L N -0.230 120.976 121.223 -0.030 0.000 2.418 58 L HA 0.031 4.371 4.340 0.000 0.000 0.218 58 L C 1.969 178.825 176.870 -0.025 0.000 1.125 58 L CA 0.674 55.499 54.840 -0.025 0.000 0.835 58 L CB -0.048 41.998 42.059 -0.022 0.000 0.953 58 L HN 0.102 nan 8.230 nan 0.000 0.454 59 R N -0.144 120.339 120.500 -0.028 0.000 2.312 59 R HA 0.086 4.426 4.340 0.000 0.000 0.205 59 R C 0.832 177.114 176.300 -0.030 0.000 0.904 59 R CA 0.003 56.087 56.100 -0.028 0.000 1.052 59 R CB 0.326 30.609 30.300 -0.028 0.000 1.014 59 R HN 0.266 nan 8.270 nan 0.000 0.503 60 S N 2.159 117.840 115.700 -0.033 0.000 2.531 60 S HA 0.244 4.714 4.470 0.000 0.000 0.279 60 S C -2.226 172.354 174.600 -0.035 0.000 1.305 60 S CA -1.375 56.803 58.200 -0.037 0.000 1.058 60 S CB 0.748 63.924 63.200 -0.040 0.000 0.899 60 S HN -0.078 nan 8.310 nan 0.000 0.493 61 P HA 0.331 nan 4.420 nan 0.000 0.269 61 P C -2.082 175.197 177.300 -0.036 0.000 1.215 61 P CA -1.045 62.034 63.100 -0.035 0.000 0.780 61 P CB -0.347 31.329 31.700 -0.039 0.000 0.898 62 P HA 0.350 nan 4.420 nan 0.000 0.282 62 P C -0.997 176.283 177.300 -0.033 0.000 1.287 62 P CA -0.348 62.734 63.100 -0.029 0.000 0.792 62 P CB 0.867 32.553 31.700 -0.023 0.000 1.163 63 L N -0.079 121.127 121.223 -0.029 0.000 2.334 63 L HA 0.425 4.765 4.340 0.000 0.000 0.276 63 L C 0.071 176.927 176.870 -0.023 0.000 1.014 63 L CA -1.285 53.537 54.840 -0.029 0.000 0.815 63 L CB 1.510 43.554 42.059 -0.025 0.000 1.268 63 L HN 0.214 nan 8.230 nan 0.000 0.428 64 L N 2.987 124.194 121.223 -0.027 0.000 2.305 64 L HA 0.428 4.768 4.340 0.000 0.000 0.281 64 L C -0.335 176.532 176.870 -0.006 0.000 1.085 64 L CA 0.005 54.834 54.840 -0.019 0.000 0.813 64 L CB 1.569 43.606 42.059 -0.036 0.000 1.157 64 L HN 0.247 nan 8.230 nan 0.000 0.436 65 V N 5.353 125.270 119.914 0.005 0.000 2.546 65 V HA 0.805 4.925 4.120 0.000 0.000 0.284 65 V C 0.721 176.831 176.094 0.027 0.000 1.050 65 V CA 0.269 62.577 62.300 0.014 0.000 0.981 65 V CB 0.628 32.459 31.823 0.013 0.000 0.990 65 V HN 1.000 nan 8.190 nan 0.000 0.474 66 G N 3.076 111.896 108.800 0.032 0.000 2.866 66 G HA2 0.696 4.656 3.960 0.000 0.000 0.289 66 G HA3 0.696 4.656 3.960 0.000 0.000 0.289 66 G C -1.746 173.177 174.900 0.038 0.000 1.396 66 G CA -0.553 44.575 45.100 0.047 0.000 0.848 66 G HN 0.530 nan 8.290 nan 0.000 0.515 67 V N 0.202 120.141 119.914 0.042 0.000 2.577 67 V HA 0.377 4.498 4.120 0.000 0.000 0.303 67 V C 0.081 176.195 176.094 0.035 0.000 1.042 67 V CA -0.708 61.611 62.300 0.032 0.000 0.872 67 V CB 1.691 33.529 31.823 0.025 0.000 0.998 67 V HN 0.619 nan 8.190 nan 0.000 0.423 68 V N 3.733 123.665 119.914 0.030 0.000 2.540 68 V HA 0.066 4.186 4.120 0.000 0.000 0.297 68 V C 1.386 177.494 176.094 0.023 0.000 1.024 68 V CA 1.365 63.682 62.300 0.029 0.000 1.105 68 V CB 1.203 33.040 31.823 0.024 0.000 0.938 68 V HN 1.102 nan 8.190 nan 0.000 0.482 69 S N 2.725 118.439 115.700 0.024 0.000 2.510 69 S HA 0.110 4.580 4.470 0.000 0.000 0.230 69 S C 0.368 174.976 174.600 0.013 0.000 1.066 69 S CA 0.567 58.776 58.200 0.016 0.000 0.941 69 S CB 0.229 63.437 63.200 0.014 0.000 0.829 69 S HN 0.978 nan 8.310 nan 0.000 0.530 70 D N 0.231 120.640 120.400 0.015 0.000 2.623 70 D HA 0.259 4.899 4.640 0.000 0.000 0.241 70 D C -1.141 175.168 176.300 0.015 0.000 1.241 70 D CA -0.622 53.385 54.000 0.013 0.000 0.788 70 D CB 0.722 41.527 40.800 0.008 0.000 1.413 70 D HN 0.164 nan 8.370 nan 0.000 0.429 71 I N 1.077 121.654 120.570 0.012 0.000 2.353 71 I HA 0.322 4.492 4.170 0.000 0.000 0.293 71 I C 0.515 176.638 176.117 0.010 0.000 0.992 71 I CA -0.602 60.705 61.300 0.012 0.000 1.268 71 I CB 1.097 39.102 38.000 0.009 0.000 1.387 71 I HN 0.312 nan 8.210 nan 0.000 0.478 72 L N 4.945 126.174 121.223 0.011 0.000 2.399 72 L HA 0.268 4.608 4.340 0.000 0.000 0.265 72 L C 1.748 178.623 176.870 0.007 0.000 1.089 72 L CA -0.520 54.325 54.840 0.009 0.000 0.802 72 L CB 0.910 42.976 42.059 0.011 0.000 1.180 72 L HN 0.653 nan 8.230 nan 0.000 0.454 73 E N 0.535 120.739 120.200 0.005 0.000 2.110 73 E HA -0.245 4.105 4.350 0.000 0.000 0.193 73 E C 0.701 177.303 176.600 0.004 0.000 0.988 73 E CA 1.506 57.909 56.400 0.004 0.000 0.804 73 E CB -0.181 29.521 29.700 0.003 0.000 0.745 73 E HN 0.806 nan 8.360 nan 0.000 0.458 74 D N -0.077 120.326 120.400 0.005 0.000 2.352 74 D HA 0.037 4.677 4.640 0.000 0.000 0.232 74 D C 1.326 177.628 176.300 0.004 0.000 1.055 74 D CA 0.782 54.785 54.000 0.004 0.000 0.891 74 D CB 0.283 41.086 40.800 0.005 0.000 0.897 74 D HN 0.451 nan 8.370 nan 0.000 0.529 75 G N -0.077 108.726 108.800 0.004 0.000 2.195 75 G HA2 -0.308 3.652 3.960 0.000 0.000 0.246 75 G HA3 -0.308 3.652 3.960 0.000 0.000 0.246 75 G C 0.363 175.267 174.900 0.007 0.000 0.984 75 G CA -0.073 45.029 45.100 0.004 0.000 0.633 75 G HN 0.492 nan 8.290 nan 0.000 0.525 76 R N -0.370 120.136 120.500 0.011 0.000 2.560 76 R HA 0.639 4.979 4.340 0.000 0.000 0.270 76 R C -0.095 176.218 176.300 0.021 0.000 1.074 76 R CA -0.315 55.795 56.100 0.018 0.000 1.140 76 R CB 1.518 31.831 30.300 0.021 0.000 1.073 76 R HN 0.122 nan 8.270 nan 0.000 0.527 77 V N 1.661 121.592 119.914 0.029 0.000 2.680 77 V HA 0.312 4.432 4.120 0.000 0.000 0.309 77 V C -0.389 175.733 176.094 0.047 0.000 1.052 77 V CA -0.968 61.352 62.300 0.033 0.000 0.908 77 V CB 2.110 33.952 31.823 0.032 0.000 1.001 77 V HN 0.419 nan 8.190 nan 0.000 0.431 78 V N 4.505 124.443 119.914 0.041 0.000 2.383 78 V HA 0.459 4.579 4.120 0.000 0.000 0.275 78 V C -0.136 175.991 176.094 0.055 0.000 1.036 78 V CA -0.335 61.994 62.300 0.048 0.000 0.889 78 V CB 1.443 33.281 31.823 0.025 0.000 0.985 78 V HN 0.611 nan 8.190 nan 0.000 0.459 79 V N 4.778 124.745 119.914 0.089 0.000 2.540 79 V HA 0.463 4.583 4.120 0.000 0.000 0.302 79 V C -0.108 176.052 176.094 0.111 0.000 1.035 79 V CA -1.075 61.282 62.300 0.096 0.000 0.873 79 V CB 2.138 34.027 31.823 0.111 0.000 0.992 79 V HN 0.867 nan 8.190 nan 0.000 0.428 80 K N 3.911 124.356 120.400 0.076 0.000 2.263 80 K HA 0.408 4.728 4.320 0.000 0.000 0.282 80 K C 0.305 176.964 176.600 0.098 0.000 1.089 80 K CA -0.005 56.320 56.287 0.062 0.000 0.907 80 K CB 0.664 33.182 32.500 0.029 0.000 1.148 80 K HN 0.831 nan 8.250 nan 0.000 0.470 81 S N 2.403 118.202 115.700 0.166 0.000 2.585 81 S HA 0.043 4.513 4.470 0.000 0.000 0.273 81 S C 0.998 175.659 174.600 0.101 0.000 1.339 81 S CA -0.004 58.295 58.200 0.166 0.000 1.028 81 S CB 1.236 64.606 63.200 0.284 0.000 0.906 81 S HN 0.700 nan 8.310 nan 0.000 0.528 82 S N 0.418 116.162 115.700 0.073 0.000 2.515 82 S HA -0.104 4.366 4.470 0.000 0.000 0.231 82 S C 1.736 176.368 174.600 0.054 0.000 0.987 82 S CA 0.815 59.045 58.200 0.050 0.000 0.936 82 S CB -1.429 61.792 63.200 0.034 0.000 0.766 82 S HN 1.032 nan 8.310 nan 0.000 0.528 83 T N -2.494 112.106 114.554 0.077 0.000 3.007 83 T HA 0.414 4.764 4.350 0.000 0.000 0.270 83 T C 1.603 176.349 174.700 0.076 0.000 1.107 83 T CA 1.235 63.383 62.100 0.080 0.000 1.118 83 T CB -0.407 68.524 68.868 0.105 0.000 0.889 83 T HN 0.942 nan 8.240 nan 0.000 0.506 84 G N 1.294 110.137 108.800 0.073 0.000 3.426 84 G HA2 -0.039 3.921 3.960 0.000 0.000 0.196 84 G HA3 -0.039 3.921 3.960 0.000 0.000 0.196 84 G C -2.500 172.398 174.900 -0.004 0.000 1.763 84 G CA -0.343 44.776 45.100 0.032 0.000 1.210 84 G HN 0.615 nan 8.290 nan 0.000 0.472 85 P HA 0.458 nan 4.420 nan 0.000 0.274 85 P C -0.549 176.547 177.300 -0.340 0.000 1.246 85 P CA 0.082 63.034 63.100 -0.246 0.000 0.795 85 P CB 0.590 32.028 31.700 -0.437 0.000 1.006 86 K N 0.688 120.824 120.400 -0.441 0.000 2.123 86 K HA 0.592 4.912 4.320 0.000 0.000 0.259 86 K C -0.765 175.490 176.600 -0.575 0.000 0.960 86 K CA -0.319 55.783 56.287 -0.309 0.000 0.872 86 K CB 0.854 33.267 32.500 -0.145 0.000 1.079 86 K HN 0.329 nan 8.250 nan 0.000 0.440 87 F N 0.265 120.218 119.950 0.004 0.000 2.576 87 F HA 0.301 4.829 4.527 0.000 0.000 0.313 87 F C -0.264 175.539 175.800 0.005 0.000 1.078 87 F CA -1.157 56.845 58.000 0.004 0.000 0.921 87 F CB 1.631 40.634 39.000 0.005 0.000 1.232 87 F HN 0.036 nan 8.300 nan 0.000 0.459 88 V N 3.940 123.966 119.914 0.187 0.000 2.385 88 V HA 0.586 4.706 4.120 0.000 0.000 0.269 88 V C -0.280 175.884 176.094 0.117 0.000 1.043 88 V CA -0.578 61.791 62.300 0.115 0.000 0.906 88 V CB 0.936 32.801 31.823 0.070 0.000 0.995 88 V HN 0.621 nan 8.190 nan 0.000 0.467 89 V N 2.443 122.409 119.914 0.086 0.000 3.074 89 V HA 0.718 4.838 4.120 0.000 0.000 0.314 89 V C -0.325 175.790 176.094 0.035 0.000 1.117 89 V CA -1.086 61.247 62.300 0.055 0.000 1.014 89 V CB 2.362 34.212 31.823 0.045 0.000 1.057 89 V HN 0.632 nan 8.190 nan 0.000 0.438 90 N N 1.609 120.322 118.700 0.022 0.000 2.493 90 N HA 0.477 5.217 4.740 0.000 0.000 0.275 90 N C 0.189 175.708 175.510 0.015 0.000 1.186 90 N CA 0.198 53.257 53.050 0.015 0.000 0.978 90 N CB 1.644 40.137 38.487 0.010 0.000 1.184 90 N HN 1.094 nan 8.380 nan 0.000 0.487 91 T N -2.173 112.386 114.554 0.008 0.000 2.824 91 T HA 0.588 4.938 4.350 0.000 0.000 0.277 91 T C 0.460 175.157 174.700 -0.005 0.000 0.975 91 T CA -0.741 61.362 62.100 0.005 0.000 0.966 91 T CB 0.854 69.720 68.868 -0.003 0.000 1.054 91 T HN 0.486 nan 8.240 nan 0.000 0.533 92 S N -0.510 115.183 115.700 -0.012 0.000 2.627 92 S HA 0.292 4.762 4.470 0.000 0.000 0.283 92 S C 0.880 175.388 174.600 -0.152 0.000 1.127 92 S CA -0.577 57.583 58.200 -0.067 0.000 0.863 92 S CB 1.753 64.977 63.200 0.040 0.000 1.121 92 S HN 0.964 nan 8.310 nan 0.000 0.479 93 Q N 0.003 119.591 119.800 -0.354 0.000 2.364 93 Q HA -0.082 4.258 4.340 0.000 0.000 0.207 93 Q C 0.528 176.349 176.000 -0.299 0.000 0.970 93 Q CA 1.315 56.914 55.803 -0.340 0.000 0.888 93 Q CB -0.833 27.663 28.738 -0.405 0.000 0.951 93 Q HN 0.807 nan 8.270 nan 0.000 0.469 94 Y N 0.993 121.292 120.300 -0.002 0.000 2.574 94 Y HA -0.000 4.550 4.550 0.000 0.000 0.294 94 Y C 1.656 177.555 175.900 -0.002 0.000 1.142 94 Y CA 0.229 58.327 58.100 -0.002 0.000 1.314 94 Y CB -0.291 38.166 38.460 -0.004 0.000 0.991 94 Y HN 0.151 nan 8.280 nan 0.000 0.555 95 I N -0.547 120.075 120.570 0.087 0.000 3.001 95 I HA -0.256 3.914 4.170 0.000 0.000 0.268 95 I C 0.918 177.056 176.117 0.035 0.000 1.267 95 I CA 0.431 61.765 61.300 0.055 0.000 1.472 95 I CB -0.371 37.646 38.000 0.028 0.000 1.089 95 I HN 0.279 nan 8.210 nan 0.000 0.468 96 N N 1.237 119.951 118.700 0.023 0.000 1.758 96 N HA -0.359 4.381 4.740 0.000 0.000 0.152 96 N C 0.982 176.493 175.510 0.001 0.000 0.558 96 N CA 2.403 55.460 53.050 0.011 0.000 1.229 96 N CB -0.810 37.695 38.487 0.029 0.000 1.337 96 N HN 0.412 nan 8.380 nan 0.000 0.432 97 E N 0.969 121.174 120.200 0.008 0.000 2.490 97 E HA 0.135 4.485 4.350 0.000 0.000 0.209 97 E C -0.396 176.208 176.600 0.006 0.000 0.971 97 E CA -0.240 56.163 56.400 0.004 0.000 0.988 97 E CB 0.367 30.070 29.700 0.004 0.000 1.029 97 E HN 0.272 nan 8.360 nan 0.000 0.496 98 E N 2.361 122.568 120.200 0.011 0.000 2.534 98 E HA -0.086 4.265 4.350 0.000 0.000 0.264 98 E C -0.111 176.494 176.600 0.009 0.000 0.981 98 E CA 0.609 57.016 56.400 0.012 0.000 0.948 98 E CB 0.447 30.156 29.700 0.016 0.000 0.934 98 E HN 0.293 nan 8.360 nan 0.000 0.459 99 E N 2.066 122.271 120.200 0.009 0.000 2.231 99 E HA 0.438 4.788 4.350 0.000 0.000 0.277 99 E C -0.573 176.032 176.600 0.010 0.000 0.999 99 E CA -0.644 55.760 56.400 0.007 0.000 0.827 99 E CB 0.871 30.575 29.700 0.006 0.000 1.101 99 E HN 0.242 nan 8.360 nan 0.000 0.393 100 L N 3.402 124.631 121.223 0.009 0.000 2.275 100 L HA 0.457 4.797 4.340 0.000 0.000 0.288 100 L C -0.051 176.825 176.870 0.010 0.000 1.046 100 L CA -0.603 54.244 54.840 0.011 0.000 0.805 100 L CB 0.682 42.749 42.059 0.012 0.000 1.193 100 L HN 0.689 nan 8.230 nan 0.000 0.426 101 K N 2.490 122.896 120.400 0.011 0.000 2.509 101 K HA 0.656 4.977 4.320 0.000 0.000 0.266 101 K C -2.944 173.663 176.600 0.011 0.000 0.987 101 K CA -2.285 54.007 56.287 0.010 0.000 0.868 101 K CB 1.238 33.743 32.500 0.008 0.000 1.421 101 K HN 0.057 nan 8.250 nan 0.000 0.444 102 P HA -0.064 nan 4.420 nan 0.000 0.261 102 P C 0.605 177.911 177.300 0.011 0.000 1.173 102 P CA 1.693 64.799 63.100 0.011 0.000 0.760 102 P CB 0.287 31.992 31.700 0.009 0.000 0.783 103 G N 1.613 110.420 108.800 0.012 0.000 2.195 103 G HA2 -0.175 3.785 3.960 0.000 0.000 0.246 103 G HA3 -0.175 3.785 3.960 0.000 0.000 0.246 103 G C 0.420 175.328 174.900 0.013 0.000 0.984 103 G CA -0.042 45.065 45.100 0.012 0.000 0.633 103 G HN 0.854 nan 8.290 nan 0.000 0.525 104 A N 0.243 123.071 122.820 0.014 0.000 2.440 104 A HA 0.666 4.986 4.320 0.000 0.000 0.251 104 A C 0.682 178.276 177.584 0.017 0.000 1.089 104 A CA 0.561 52.607 52.037 0.015 0.000 0.779 104 A CB 0.258 19.267 19.000 0.015 0.000 1.022 104 A HN 0.698 nan 8.150 nan 0.000 0.492 105 R N 1.477 121.987 120.500 0.016 0.000 2.265 105 R HA 0.483 4.823 4.340 0.000 0.000 0.314 105 R C -0.526 175.785 176.300 0.018 0.000 1.053 105 R CA -0.162 55.949 56.100 0.018 0.000 0.931 105 R CB 0.549 30.857 30.300 0.015 0.000 1.024 105 R HN 0.745 nan 8.270 nan 0.000 0.457 106 V N 0.699 120.626 119.914 0.021 0.000 3.001 106 V HA 0.912 5.032 4.120 0.000 0.000 0.314 106 V C -0.736 175.368 176.094 0.018 0.000 1.099 106 V CA -1.129 61.184 62.300 0.021 0.000 0.989 106 V CB 1.870 33.708 31.823 0.025 0.000 1.040 106 V HN 0.839 nan 8.190 nan 0.000 0.434 107 A N 3.710 126.539 122.820 0.015 0.000 2.318 107 A HA 0.899 5.219 4.320 0.000 0.000 0.324 107 A C -0.697 176.889 177.584 0.004 0.000 1.170 107 A CA -0.725 51.316 52.037 0.007 0.000 0.810 107 A CB 0.855 19.857 19.000 0.003 0.000 1.198 107 A HN 0.979 nan 8.150 nan 0.000 0.484 108 L N 2.384 123.601 121.223 -0.010 0.000 2.334 108 L HA 0.419 4.759 4.340 0.000 0.000 0.276 108 L C 0.549 177.398 176.870 -0.036 0.000 1.014 108 L CA -1.011 53.815 54.840 -0.023 0.000 0.815 108 L CB 1.449 43.479 42.059 -0.048 0.000 1.268 108 L HN 0.813 nan 8.230 nan 0.000 0.428 109 N N 2.217 120.898 118.700 -0.032 0.000 2.412 109 N HA -0.094 4.646 4.740 0.000 0.000 0.258 109 N C 0.660 176.132 175.510 -0.064 0.000 1.236 109 N CA 0.416 53.441 53.050 -0.040 0.000 0.882 109 N CB 1.273 39.746 38.487 -0.022 0.000 1.066 109 N HN 0.779 nan 8.380 nan 0.000 0.465 110 Q N 2.358 122.122 119.800 -0.061 0.000 2.124 110 Q HA -0.181 4.160 4.340 0.000 0.000 0.202 110 Q C 1.021 176.972 176.000 -0.083 0.000 0.977 110 Q CA 1.343 57.103 55.803 -0.071 0.000 0.850 110 Q CB 0.246 28.953 28.738 -0.052 0.000 0.901 110 Q HN 0.645 nan 8.270 nan 0.000 0.429 111 Q N -0.691 119.070 119.800 -0.065 0.000 2.089 111 Q HA -0.056 4.284 4.340 0.000 0.000 0.195 111 Q C 2.124 178.080 176.000 -0.072 0.000 0.963 111 Q CA 1.935 57.701 55.803 -0.060 0.000 0.834 111 Q CB -0.190 28.524 28.738 -0.039 0.000 0.906 111 Q HN 0.563 nan 8.270 nan 0.000 0.452 112 T N -2.333 112.183 114.554 -0.064 0.000 3.044 112 T HA 0.208 4.559 4.350 0.000 0.000 0.250 112 T C 1.186 175.830 174.700 -0.092 0.000 1.081 112 T CA 0.011 62.076 62.100 -0.058 0.000 1.040 112 T CB 0.095 68.950 68.868 -0.023 0.000 0.962 112 T HN 0.262 nan 8.240 nan 0.000 0.506 113 L N -0.666 120.481 121.223 -0.126 0.000 4.813 113 L HA -0.209 4.131 4.340 0.000 0.000 0.434 113 L C 0.958 177.786 176.870 -0.069 0.000 1.106 113 L CA 0.087 54.833 54.840 -0.157 0.000 0.991 113 L CB -2.675 39.193 42.059 -0.320 0.000 2.005 113 L HN 0.584 nan 8.230 nan 0.000 0.817 114 A N 0.680 123.482 122.820 -0.030 0.000 2.540 114 A HA 0.378 4.698 4.320 0.000 0.000 0.239 114 A C 0.489 178.084 177.584 0.019 0.000 1.061 114 A CA -0.005 52.036 52.037 0.007 0.000 0.758 114 A CB 0.020 19.038 19.000 0.030 0.000 0.991 114 A HN 0.285 nan 8.150 nan 0.000 0.502 115 I N 3.110 123.697 120.570 0.027 0.000 2.587 115 I HA 0.051 4.221 4.170 0.000 0.000 0.284 115 I C 1.348 177.503 176.117 0.064 0.000 1.134 115 I CA 0.139 61.461 61.300 0.035 0.000 1.410 115 I CB 0.789 38.808 38.000 0.031 0.000 1.392 115 I HN 0.622 nan 8.210 nan 0.000 0.545 116 V N 1.858 121.814 119.914 0.070 0.000 3.307 116 V HA 0.336 4.456 4.120 0.000 0.000 0.244 116 V C 0.541 176.696 176.094 0.103 0.000 1.196 116 V CA 0.243 62.615 62.300 0.121 0.000 1.132 116 V CB -0.450 31.418 31.823 0.075 0.000 0.875 116 V HN 0.800 nan 8.190 nan 0.000 0.468 117 N N -0.820 117.915 118.700 0.057 0.000 2.416 117 N HA 0.667 5.407 4.740 0.000 0.000 0.276 117 N C -1.722 173.808 175.510 0.033 0.000 1.261 117 N CA -0.661 52.417 53.050 0.046 0.000 0.790 117 N CB 2.999 41.504 38.487 0.030 0.000 1.554 117 N HN 0.016 nan 8.380 nan 0.000 0.481 118 V N 1.982 121.913 119.914 0.029 0.000 2.427 118 V HA 0.400 4.521 4.120 0.000 0.000 0.286 118 V C -0.127 175.978 176.094 0.019 0.000 1.034 118 V CA -0.594 61.720 62.300 0.022 0.000 0.893 118 V CB 1.050 32.885 31.823 0.020 0.000 0.982 118 V HN 0.434 nan 8.190 nan 0.000 0.452 119 L N 6.839 128.071 121.223 0.016 0.000 2.360 119 L HA 0.536 4.876 4.340 0.000 0.000 0.271 119 L C -1.555 175.322 176.870 0.012 0.000 1.057 119 L CA -1.601 53.247 54.840 0.013 0.000 0.803 119 L CB 1.431 43.496 42.059 0.011 0.000 1.207 119 L HN 0.498 nan 8.230 nan 0.000 0.445 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.105 63.100 0.009 0.000 0.800 120 P CB 0.000 31.705 31.700 0.008 0.000 0.726