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 2wg6_1_H DATA FIRST_RESID 34 DATA SEQUENCE MKQLEDKVEE LLSKNYHLEN EVARLRSAPL 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 0.000 0.000 0.988 34 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 35 K N 1.953 122.353 120.400 -0.001 0.000 2.442 35 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 35 K C 2.089 178.688 176.600 -0.001 0.000 1.044 35 K CA 1.641 57.928 56.287 -0.001 0.000 0.948 35 K CB -1.749 30.750 32.500 -0.002 0.000 0.762 35 K HN 0.765 nan 8.250 nan 0.000 0.472 36 Q N 0.724 120.524 119.800 -0.000 0.000 2.325 36 Q HA -0.088 4.251 4.340 -0.000 0.000 0.211 36 Q C 2.063 178.063 176.000 0.001 0.000 0.988 36 Q CA 2.068 57.871 55.803 0.000 0.000 0.887 36 Q CB -0.856 27.882 28.738 0.000 0.000 0.915 36 Q HN 0.605 nan 8.270 nan 0.000 0.440 37 L N -1.211 120.013 121.223 0.001 0.000 2.168 37 L HA -0.021 4.319 4.340 -0.000 0.000 0.203 37 L C 2.576 179.447 176.870 0.002 0.000 1.078 37 L CA 1.096 55.938 54.840 0.002 0.000 0.780 37 L CB -0.171 41.890 42.059 0.002 0.000 0.939 37 L HN 0.459 nan 8.230 nan 0.000 0.451 38 E N 0.356 120.556 120.200 0.000 0.000 2.110 38 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 38 E C 1.627 178.226 176.600 -0.001 0.000 0.988 38 E CA 1.452 57.852 56.400 -0.001 0.000 0.804 38 E CB 0.133 29.832 29.700 -0.002 0.000 0.745 38 E HN 0.398 nan 8.360 nan 0.000 0.458 39 D N 0.196 120.596 120.400 -0.001 0.000 2.084 39 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 39 D C 1.814 178.115 176.300 0.001 0.000 0.990 39 D CA 1.028 55.027 54.000 -0.001 0.000 0.826 39 D CB -0.216 40.583 40.800 -0.001 0.000 0.971 39 D HN -0.079 nan 8.370 nan 0.000 0.453 40 K N 0.777 121.178 120.400 0.002 0.000 2.074 40 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 40 K C 1.920 178.525 176.600 0.007 0.000 1.048 40 K CA 0.783 57.073 56.287 0.005 0.000 0.926 40 K CB -0.554 31.949 32.500 0.005 0.000 0.713 40 K HN -0.024 nan 8.250 nan 0.000 0.444 41 V N 0.737 120.655 119.914 0.006 0.000 2.332 41 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 41 V C 2.357 178.456 176.094 0.008 0.000 1.055 41 V CA 2.274 64.579 62.300 0.008 0.000 1.038 41 V CB -0.479 31.347 31.823 0.005 0.000 0.651 41 V HN 0.508 nan 8.190 nan 0.000 0.450 42 E N 0.035 120.237 120.200 0.003 0.000 2.051 42 E HA -0.285 4.065 4.350 -0.000 0.000 0.192 42 E C 2.287 178.891 176.600 0.007 0.000 0.991 42 E CA 1.562 57.962 56.400 0.000 0.000 0.799 42 E CB -0.165 29.532 29.700 -0.006 0.000 0.748 42 E HN 0.704 nan 8.360 nan 0.000 0.449 43 E N 0.268 120.473 120.200 0.008 0.000 2.070 43 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 43 E C 2.173 178.787 176.600 0.023 0.000 1.004 43 E CA 1.379 57.786 56.400 0.012 0.000 0.805 43 E CB -0.093 29.612 29.700 0.008 0.000 0.744 43 E HN 0.345 nan 8.360 nan 0.000 0.451 44 L N 0.362 121.600 121.223 0.024 0.000 2.109 44 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 44 L C 2.585 179.484 176.870 0.049 0.000 1.086 44 L CA 0.455 55.316 54.840 0.034 0.000 0.760 44 L CB -0.218 41.858 42.059 0.028 0.000 0.910 44 L HN 0.243 nan 8.230 nan 0.000 0.437 45 L N -1.101 120.148 121.223 0.043 0.000 2.093 45 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 45 L C 2.835 179.760 176.870 0.091 0.000 1.085 45 L CA 1.126 56.000 54.840 0.056 0.000 0.755 45 L CB -0.380 41.696 42.059 0.027 0.000 0.904 45 L HN 0.234 nan 8.230 nan 0.000 0.435 46 S N 0.052 115.795 115.700 0.071 0.000 2.348 46 S HA -0.256 4.214 4.470 -0.000 0.000 0.221 46 S C 2.050 176.742 174.600 0.153 0.000 1.033 46 S CA 1.831 60.093 58.200 0.102 0.000 1.010 46 S CB -0.053 63.179 63.200 0.053 0.000 0.891 46 S HN 0.227 nan 8.310 nan 0.000 0.442 47 K N 2.137 122.599 120.400 0.102 0.000 2.044 47 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 47 K C 2.137 178.826 176.600 0.150 0.000 1.049 47 K CA 2.020 58.372 56.287 0.108 0.000 0.927 47 K CB -0.678 31.861 32.500 0.065 0.000 0.713 47 K HN 0.476 nan 8.250 nan 0.000 0.443 48 N N -0.856 117.921 118.700 0.128 0.000 2.104 48 N HA -0.226 4.513 4.740 -0.000 0.000 0.190 48 N C 1.833 177.431 175.510 0.146 0.000 1.024 48 N CA 1.576 54.697 53.050 0.119 0.000 0.853 48 N CB -0.202 38.346 38.487 0.102 0.000 1.008 48 N HN 0.323 nan 8.380 nan 0.000 0.424 49 Y N 1.021 121.356 120.300 0.058 0.000 2.181 49 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 49 Y C 2.622 178.560 175.900 0.063 0.000 1.146 49 Y CA 2.266 60.396 58.100 0.049 0.000 1.164 49 Y CB -0.906 37.581 38.460 0.046 0.000 0.982 49 Y HN 0.275 nan 8.280 nan 0.000 0.515 50 H N -0.367 118.728 119.070 0.042 0.000 2.319 50 H HA -0.169 4.387 4.556 0.000 0.000 0.299 50 H C 2.022 177.309 175.328 -0.069 0.000 1.092 50 H CA 2.527 58.556 56.048 -0.033 0.000 1.302 50 H CB -0.476 29.305 29.762 0.032 0.000 1.373 50 H HN 0.387 nan 8.280 nan 0.000 0.497 51 L N 0.136 121.353 121.223 -0.010 0.000 2.046 51 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 51 L C 2.513 179.313 176.870 -0.117 0.000 1.077 51 L CA 1.594 56.397 54.840 -0.062 0.000 0.747 51 L CB -0.400 41.685 42.059 0.043 0.000 0.896 51 L HN 0.445 nan 8.230 nan 0.000 0.432 52 E N -0.026 120.108 120.200 -0.111 0.000 2.077 52 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 52 E C 1.911 178.390 176.600 -0.203 0.000 0.989 52 E CA 1.110 57.432 56.400 -0.129 0.000 0.800 52 E CB -0.093 29.534 29.700 -0.121 0.000 0.746 52 E HN 0.475 nan 8.360 nan 0.000 0.452 53 N N 0.934 119.443 118.700 -0.319 0.000 2.106 53 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 53 N C 1.718 177.082 175.510 -0.244 0.000 1.029 53 N CA 0.878 53.741 53.050 -0.310 0.000 0.848 53 N CB -0.294 37.956 38.487 -0.395 0.000 1.007 53 N HN 0.243 nan 8.380 nan 0.000 0.423 54 E N 0.624 120.636 120.200 -0.313 0.000 2.097 54 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 54 E C 1.743 178.261 176.600 -0.136 0.000 1.000 54 E CA 1.100 57.351 56.400 -0.247 0.000 0.804 54 E CB 0.147 29.654 29.700 -0.322 0.000 0.740 54 E HN 0.027 nan 8.360 nan 0.000 0.454 55 V N 0.882 120.731 119.914 -0.108 0.000 2.358 55 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 55 V C 2.395 178.466 176.094 -0.038 0.000 1.047 55 V CA 1.678 63.953 62.300 -0.041 0.000 1.035 55 V CB -0.703 31.129 31.823 0.015 0.000 0.658 55 V HN 0.444 nan 8.190 nan 0.000 0.452 56 A N -0.145 122.635 122.820 -0.066 0.000 1.908 56 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 56 A C 2.357 179.908 177.584 -0.056 0.000 1.181 56 A CA 2.215 54.216 52.037 -0.060 0.000 0.627 56 A CB -0.525 18.425 19.000 -0.083 0.000 0.818 56 A HN 0.474 nan 8.150 nan 0.000 0.445 57 R N -0.709 119.747 120.500 -0.072 0.000 2.066 57 R HA 0.025 4.365 4.340 -0.000 0.000 0.232 57 R C 2.003 178.275 176.300 -0.047 0.000 1.131 57 R CA 1.372 57.435 56.100 -0.061 0.000 0.955 57 R CB -0.409 29.847 30.300 -0.074 0.000 0.851 57 R HN 0.542 nan 8.270 nan 0.000 0.432 58 L N -0.214 120.981 121.223 -0.047 0.000 2.191 58 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 58 L C 2.151 179.005 176.870 -0.026 0.000 1.103 58 L CA 1.269 56.088 54.840 -0.036 0.000 0.769 58 L CB -0.170 41.868 42.059 -0.036 0.000 0.908 58 L HN 0.124 nan 8.230 nan 0.000 0.438 59 R N -0.829 119.660 120.500 -0.019 0.000 2.280 59 R HA 0.069 4.409 4.340 -0.000 0.000 0.195 59 R C 1.140 177.432 176.300 -0.014 0.000 0.935 59 R CA -0.059 56.037 56.100 -0.007 0.000 1.033 59 R CB 0.213 30.519 30.300 0.010 0.000 0.964 59 R HN 0.183 nan 8.270 nan 0.000 0.489 60 S N 0.690 116.377 115.700 -0.022 0.000 2.579 60 S HA 0.313 4.783 4.470 -0.000 0.000 0.275 60 S C 0.294 174.882 174.600 -0.020 0.000 1.345 60 S CA -0.600 57.586 58.200 -0.022 0.000 1.031 60 S CB 0.932 64.116 63.200 -0.027 0.000 0.892 60 S HN 0.283 nan 8.310 nan 0.000 0.529 61 A N 4.401 127.211 122.820 -0.018 0.000 2.425 61 A HA 0.518 4.838 4.320 -0.000 0.000 0.242 61 A C -1.917 175.657 177.584 -0.017 0.000 1.077 61 A CA -1.139 50.888 52.037 -0.016 0.000 0.781 61 A CB -0.603 18.389 19.000 -0.013 0.000 1.020 61 A HN 0.824 nan 8.150 nan 0.000 0.494 62 P HA 0.472 nan 4.420 nan 0.000 0.279 62 P C -1.100 176.188 177.300 -0.020 0.000 1.239 62 P CA 0.035 63.126 63.100 -0.016 0.000 0.789 62 P CB 0.804 32.495 31.700 -0.015 0.000 0.933 63 L N 1.962 123.174 121.223 -0.019 0.000 2.370 63 L HA 0.452 4.791 4.340 -0.000 0.000 0.266 63 L C -0.084 176.773 176.870 -0.022 0.000 1.002 63 L CA -1.378 53.448 54.840 -0.024 0.000 0.818 63 L CB 2.090 44.137 42.059 -0.019 0.000 1.325 63 L HN 0.244 nan 8.230 nan 0.000 0.418 64 L N 2.319 123.524 121.223 -0.030 0.000 2.312 64 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 64 L C -0.418 176.441 176.870 -0.017 0.000 1.070 64 L CA -0.037 54.788 54.840 -0.026 0.000 0.805 64 L CB 1.608 43.641 42.059 -0.042 0.000 1.174 64 L HN 0.244 nan 8.230 nan 0.000 0.434 65 V N 4.965 124.875 119.914 -0.006 0.000 2.546 65 V HA 0.805 4.925 4.120 -0.000 0.000 0.284 65 V C 0.741 176.842 176.094 0.010 0.000 1.050 65 V CA 0.221 62.522 62.300 0.002 0.000 0.981 65 V CB 0.657 32.483 31.823 0.005 0.000 0.990 65 V HN 0.995 nan 8.190 nan 0.000 0.474 66 G N 2.673 111.481 108.800 0.014 0.000 2.727 66 G HA2 0.661 4.621 3.960 -0.000 0.000 0.289 66 G HA3 0.661 4.621 3.960 -0.000 0.000 0.289 66 G C -1.696 173.219 174.900 0.026 0.000 1.418 66 G CA -0.567 44.551 45.100 0.029 0.000 0.818 66 G HN 0.529 nan 8.290 nan 0.000 0.486 67 V N 0.293 120.226 119.914 0.032 0.000 2.495 67 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 67 V C 0.319 176.430 176.094 0.029 0.000 1.031 67 V CA -0.732 61.584 62.300 0.025 0.000 0.871 67 V CB 1.584 33.419 31.823 0.022 0.000 0.988 67 V HN 0.592 nan 8.190 nan 0.000 0.432 68 V N 3.590 123.518 119.914 0.022 0.000 2.655 68 V HA 0.116 4.236 4.120 -0.000 0.000 0.300 68 V C 1.267 177.373 176.094 0.020 0.000 1.044 68 V CA 1.180 63.494 62.300 0.022 0.000 1.095 68 V CB 1.321 33.154 31.823 0.017 0.000 0.952 68 V HN 1.090 nan 8.190 nan 0.000 0.485 69 S N 1.963 117.675 115.700 0.021 0.000 2.691 69 S HA 0.159 4.629 4.470 -0.000 0.000 0.241 69 S C 0.281 174.887 174.600 0.011 0.000 1.077 69 S CA 0.544 58.753 58.200 0.015 0.000 0.900 69 S CB 0.173 63.382 63.200 0.015 0.000 0.805 69 S HN 1.020 nan 8.310 nan 0.000 0.529 70 D N -0.349 120.058 120.400 0.012 0.000 2.725 70 D HA 0.258 4.898 4.640 -0.000 0.000 0.292 70 D C -1.282 175.024 176.300 0.010 0.000 1.288 70 D CA -0.616 53.389 54.000 0.009 0.000 0.784 70 D CB 0.571 41.374 40.800 0.005 0.000 1.308 70 D HN 0.224 nan 8.370 nan 0.000 0.429 71 I N 0.308 120.882 120.570 0.007 0.000 2.646 71 I HA 0.435 4.605 4.170 -0.000 0.000 0.299 71 I C -0.078 176.042 176.117 0.005 0.000 1.036 71 I CA -0.887 60.417 61.300 0.007 0.000 1.074 71 I CB 2.015 40.018 38.000 0.005 0.000 1.258 71 I HN 0.322 nan 8.210 nan 0.000 0.430 72 L N 2.411 123.637 121.223 0.005 0.000 2.334 72 L HA 0.452 4.792 4.340 -0.000 0.000 0.270 72 L C 1.652 178.523 176.870 0.002 0.000 1.018 72 L CA -0.414 54.428 54.840 0.004 0.000 0.811 72 L CB 1.342 43.404 42.059 0.005 0.000 1.271 72 L HN 0.835 nan 8.230 nan 0.000 0.443 73 E N 1.077 121.278 120.200 0.001 0.000 2.086 73 E HA -0.283 4.066 4.350 -0.000 0.000 0.200 73 E C 1.200 177.800 176.600 -0.001 0.000 1.012 73 E CA 2.042 58.442 56.400 0.000 0.000 0.812 73 E CB -0.872 28.828 29.700 0.000 0.000 0.743 73 E HN 0.894 nan 8.360 nan 0.000 0.453 74 D N -1.959 118.440 120.400 -0.001 0.000 2.363 74 D HA 0.266 4.906 4.640 -0.000 0.000 0.226 74 D C 1.408 177.706 176.300 -0.004 0.000 1.020 74 D CA 1.010 55.009 54.000 -0.002 0.000 0.892 74 D CB -0.073 40.726 40.800 -0.002 0.000 0.900 74 D HN 1.007 nan 8.370 nan 0.000 0.531 75 G N 0.053 108.851 108.800 -0.003 0.000 2.175 75 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 75 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 75 G C 0.297 175.194 174.900 -0.004 0.000 0.982 75 G CA -0.128 44.969 45.100 -0.005 0.000 0.641 75 G HN 0.467 nan 8.290 nan 0.000 0.527 76 R N -0.558 119.942 120.500 -0.000 0.000 2.560 76 R HA 0.636 4.976 4.340 -0.000 0.000 0.270 76 R C -0.042 176.263 176.300 0.009 0.000 1.074 76 R CA -0.334 55.768 56.100 0.004 0.000 1.140 76 R CB 1.411 31.716 30.300 0.008 0.000 1.073 76 R HN 0.103 nan 8.270 nan 0.000 0.527 77 V N 1.721 121.644 119.914 0.015 0.000 2.680 77 V HA 0.312 4.431 4.120 -0.000 0.000 0.309 77 V C -0.377 175.738 176.094 0.035 0.000 1.052 77 V CA -0.911 61.401 62.300 0.020 0.000 0.908 77 V CB 2.151 33.984 31.823 0.016 0.000 1.001 77 V HN 0.412 nan 8.190 nan 0.000 0.431 78 V N 4.768 124.701 119.914 0.033 0.000 2.407 78 V HA 0.594 4.714 4.120 -0.000 0.000 0.278 78 V C -0.085 176.040 176.094 0.052 0.000 1.037 78 V CA -0.342 61.985 62.300 0.044 0.000 0.900 78 V CB 1.591 33.429 31.823 0.025 0.000 0.983 78 V HN 0.767 nan 8.190 nan 0.000 0.459 79 V N 2.409 122.374 119.914 0.086 0.000 2.823 79 V HA 0.675 4.795 4.120 -0.000 0.000 0.312 79 V C -0.605 175.560 176.094 0.118 0.000 1.072 79 V CA -1.071 61.282 62.300 0.089 0.000 0.937 79 V CB 1.919 33.796 31.823 0.089 0.000 1.013 79 V HN 0.807 nan 8.190 nan 0.000 0.430 80 K N 3.116 123.568 120.400 0.086 0.000 2.263 80 K HA 0.540 4.860 4.320 -0.000 0.000 0.272 80 K C 0.282 176.949 176.600 0.111 0.000 1.033 80 K CA -0.124 56.215 56.287 0.086 0.000 0.884 80 K CB 1.189 33.715 32.500 0.042 0.000 1.107 80 K HN 1.119 nan 8.250 nan 0.000 0.460 81 S N 2.034 117.843 115.700 0.182 0.000 2.580 81 S HA -0.000 4.470 4.470 -0.000 0.000 0.274 81 S C 1.203 175.860 174.600 0.095 0.000 1.329 81 S CA -0.276 58.011 58.200 0.145 0.000 1.036 81 S CB 1.514 64.837 63.200 0.205 0.000 0.919 81 S HN 0.689 nan 8.310 nan 0.000 0.515 82 S N 0.650 116.385 115.700 0.059 0.000 2.469 82 S HA -0.148 4.322 4.470 -0.000 0.000 0.238 82 S C 1.706 176.334 174.600 0.048 0.000 0.998 82 S CA 1.079 59.304 58.200 0.042 0.000 0.957 82 S CB -1.481 61.734 63.200 0.026 0.000 0.764 82 S HN 1.059 nan 8.310 nan 0.000 0.514 83 T N -2.645 111.949 114.554 0.068 0.000 3.113 83 T HA 0.439 4.789 4.350 -0.000 0.000 0.263 83 T C 1.573 176.319 174.700 0.077 0.000 1.143 83 T CA 1.088 63.231 62.100 0.071 0.000 1.090 83 T CB -0.442 68.476 68.868 0.084 0.000 0.922 83 T HN 1.009 nan 8.240 nan 0.000 0.521 84 G N 1.340 110.185 108.800 0.076 0.000 2.792 84 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.201 84 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.201 84 G C -2.444 172.473 174.900 0.028 0.000 1.322 84 G CA -0.332 44.795 45.100 0.045 0.000 0.910 84 G HN 0.644 nan 8.290 nan 0.000 0.535 85 P HA 0.497 nan 4.420 nan 0.000 0.274 85 P C -0.509 176.685 177.300 -0.177 0.000 1.256 85 P CA -0.013 62.996 63.100 -0.151 0.000 0.795 85 P CB 0.615 32.105 31.700 -0.349 0.000 1.038 86 K N 0.591 120.777 120.400 -0.357 0.000 2.164 86 K HA 0.607 4.927 4.320 -0.000 0.000 0.258 86 K C -0.845 175.465 176.600 -0.483 0.000 0.951 86 K CA -0.299 55.852 56.287 -0.227 0.000 0.844 86 K CB 0.846 33.274 32.500 -0.120 0.000 1.099 86 K HN 0.344 nan 8.250 nan 0.000 0.435 87 F N 0.172 120.120 119.950 -0.004 0.000 2.613 87 F HA 0.370 4.897 4.527 -0.000 0.000 0.314 87 F C -0.407 175.390 175.800 -0.005 0.000 1.075 87 F CA -1.140 56.858 58.000 -0.004 0.000 0.945 87 F CB 1.560 40.557 39.000 -0.004 0.000 1.310 87 F HN 0.014 nan 8.300 nan 0.000 0.467 88 V N 3.320 123.350 119.914 0.194 0.000 2.347 88 V HA 0.628 4.747 4.120 -0.000 0.000 0.280 88 V C -0.542 175.613 176.094 0.101 0.000 1.021 88 V CA -0.647 61.718 62.300 0.107 0.000 0.847 88 V CB 1.225 33.084 31.823 0.061 0.000 0.990 88 V HN 0.627 nan 8.190 nan 0.000 0.444 89 V N 2.492 122.448 119.914 0.069 0.000 3.001 89 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 89 V C -0.254 175.847 176.094 0.012 0.000 1.099 89 V CA -0.794 61.526 62.300 0.034 0.000 0.989 89 V CB 2.215 34.049 31.823 0.019 0.000 1.040 89 V HN 0.642 nan 8.190 nan 0.000 0.434 90 N N 0.859 119.556 118.700 -0.006 0.000 2.418 90 N HA 0.687 5.427 4.740 -0.000 0.000 0.283 90 N C -0.280 175.216 175.510 -0.023 0.000 1.267 90 N CA 0.541 53.581 53.050 -0.016 0.000 0.975 90 N CB 1.745 40.218 38.487 -0.023 0.000 1.167 90 N HN 1.223 nan 8.380 nan 0.000 0.581 91 T N -3.223 111.311 114.554 -0.034 0.000 2.883 91 T HA 0.376 4.726 4.350 -0.000 0.000 0.301 91 T C -0.430 174.233 174.700 -0.063 0.000 1.158 91 T CA -0.884 61.193 62.100 -0.038 0.000 1.007 91 T CB 0.930 69.780 68.868 -0.030 0.000 1.186 91 T HN 0.326 nan 8.240 nan 0.000 0.499 92 S N 0.837 116.500 115.700 -0.061 0.000 2.549 92 S HA 0.099 4.569 4.470 -0.000 0.000 0.279 92 S C 1.563 176.067 174.600 -0.160 0.000 1.321 92 S CA -0.052 58.083 58.200 -0.108 0.000 1.054 92 S CB 0.582 63.760 63.200 -0.037 0.000 0.899 92 S HN 0.917 nan 8.310 nan 0.000 0.497 93 Q N 3.554 123.162 119.800 -0.320 0.000 2.364 93 Q HA -0.147 4.193 4.340 -0.000 0.000 0.209 93 Q C 0.070 175.931 176.000 -0.233 0.000 0.977 93 Q CA 1.570 57.181 55.803 -0.320 0.000 0.885 93 Q CB -0.417 28.073 28.738 -0.415 0.000 0.941 93 Q HN 0.916 nan 8.270 nan 0.000 0.464 94 Y N 0.520 120.815 120.300 -0.008 0.000 2.462 94 Y HA 0.378 4.928 4.550 -0.000 0.000 0.293 94 Y C 0.468 176.364 175.900 -0.007 0.000 1.195 94 Y CA -0.794 57.301 58.100 -0.008 0.000 1.276 94 Y CB 0.021 38.475 38.460 -0.010 0.000 1.082 94 Y HN 0.068 nan 8.280 nan 0.000 0.514 95 I N 0.326 120.947 120.570 0.085 0.000 2.488 95 I HA 0.125 4.295 4.170 -0.000 0.000 0.299 95 I C 0.110 176.251 176.117 0.041 0.000 0.984 95 I CA -0.834 60.499 61.300 0.055 0.000 1.250 95 I CB 1.125 39.140 38.000 0.026 0.000 1.389 95 I HN -0.069 nan 8.210 nan 0.000 0.488 96 N N 3.918 122.638 118.700 0.034 0.000 2.415 96 N HA 0.139 4.879 4.740 -0.000 0.000 0.250 96 N C 0.963 176.483 175.510 0.017 0.000 1.127 96 N CA 0.538 53.604 53.050 0.026 0.000 0.945 96 N CB 0.999 39.499 38.487 0.023 0.000 1.196 96 N HN 0.678 nan 8.380 nan 0.000 0.499 97 E N 2.507 122.715 120.200 0.013 0.000 2.114 97 E HA -0.306 4.044 4.350 -0.000 0.000 0.199 97 E C 1.788 178.392 176.600 0.008 0.000 1.008 97 E CA 2.205 58.609 56.400 0.008 0.000 0.810 97 E CB -1.603 28.100 29.700 0.005 0.000 0.739 97 E HN 0.825 nan 8.360 nan 0.000 0.456 98 E N 0.941 121.147 120.200 0.009 0.000 2.169 98 E HA -0.311 4.039 4.350 -0.000 0.000 0.202 98 E C 1.891 178.495 176.600 0.008 0.000 1.016 98 E CA 1.788 58.192 56.400 0.008 0.000 0.817 98 E CB -0.791 28.914 29.700 0.009 0.000 0.736 98 E HN 0.876 nan 8.360 nan 0.000 0.462 99 E N -0.816 119.390 120.200 0.009 0.000 2.435 99 E HA 0.223 4.573 4.350 -0.000 0.000 0.195 99 E C 0.534 177.139 176.600 0.009 0.000 1.029 99 E CA -0.269 56.137 56.400 0.009 0.000 0.865 99 E CB 0.160 29.867 29.700 0.010 0.000 0.833 99 E HN 0.422 nan 8.360 nan 0.000 0.510 100 L N 3.511 124.739 121.223 0.008 0.000 2.448 100 L HA 0.115 4.455 4.340 -0.000 0.000 0.278 100 L C 0.042 176.916 176.870 0.007 0.000 1.201 100 L CA 0.109 54.953 54.840 0.008 0.000 1.036 100 L CB -0.353 41.709 42.059 0.006 0.000 1.325 100 L HN 0.056 nan 8.230 nan 0.000 0.441 101 K N 2.643 123.047 120.400 0.008 0.000 2.532 101 K HA 0.592 4.912 4.320 -0.000 0.000 0.265 101 K C -3.013 173.592 176.600 0.008 0.000 0.948 101 K CA -2.227 54.064 56.287 0.007 0.000 0.842 101 K CB 1.572 34.076 32.500 0.006 0.000 1.392 101 K HN -0.151 nan 8.250 nan 0.000 0.436 102 P HA -0.100 nan 4.420 nan 0.000 0.261 102 P C 0.712 178.017 177.300 0.008 0.000 1.165 102 P CA 2.219 65.324 63.100 0.008 0.000 0.759 102 P CB 0.234 31.938 31.700 0.006 0.000 0.772 103 G N 2.172 110.977 108.800 0.009 0.000 2.241 103 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 103 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 103 G C 0.450 175.355 174.900 0.009 0.000 0.998 103 G CA -0.013 45.093 45.100 0.009 0.000 0.621 103 G HN 0.862 nan 8.290 nan 0.000 0.519 104 A N 0.848 123.674 122.820 0.010 0.000 2.522 104 A HA 0.564 4.884 4.320 -0.000 0.000 0.256 104 A C 0.796 178.386 177.584 0.011 0.000 1.086 104 A CA 0.718 52.761 52.037 0.010 0.000 0.763 104 A CB 0.036 19.042 19.000 0.009 0.000 1.024 104 A HN 0.655 nan 8.150 nan 0.000 0.502 105 R N 1.713 122.219 120.500 0.010 0.000 2.442 105 R HA 0.397 4.737 4.340 -0.000 0.000 0.291 105 R C -0.199 176.106 176.300 0.009 0.000 1.069 105 R CA 0.117 56.223 56.100 0.010 0.000 1.022 105 R CB 0.346 30.651 30.300 0.008 0.000 0.976 105 R HN 0.704 nan 8.270 nan 0.000 0.443 106 V N 0.399 120.319 119.914 0.010 0.000 3.074 106 V HA 0.881 5.000 4.120 -0.000 0.000 0.314 106 V C -0.720 175.375 176.094 0.002 0.000 1.117 106 V CA -1.237 61.067 62.300 0.007 0.000 1.014 106 V CB 1.907 33.734 31.823 0.008 0.000 1.057 106 V HN 0.820 nan 8.190 nan 0.000 0.438 107 A N 2.788 125.607 122.820 -0.001 0.000 2.303 107 A HA 0.878 5.198 4.320 -0.000 0.000 0.320 107 A C -0.727 176.847 177.584 -0.016 0.000 1.192 107 A CA -0.642 51.391 52.037 -0.007 0.000 0.821 107 A CB 0.673 19.670 19.000 -0.005 0.000 1.188 107 A HN 0.907 nan 8.150 nan 0.000 0.492 108 L N 2.667 123.873 121.223 -0.027 0.000 2.329 108 L HA 0.404 4.744 4.340 -0.000 0.000 0.279 108 L C 0.492 177.329 176.870 -0.054 0.000 1.014 108 L CA -1.012 53.800 54.840 -0.047 0.000 0.814 108 L CB 1.515 43.534 42.059 -0.068 0.000 1.257 108 L HN 0.815 nan 8.230 nan 0.000 0.424 109 N N 2.087 120.752 118.700 -0.058 0.000 2.412 109 N HA -0.036 4.704 4.740 -0.000 0.000 0.254 109 N C 0.434 175.893 175.510 -0.086 0.000 1.232 109 N CA 0.421 53.434 53.050 -0.061 0.000 0.880 109 N CB 1.246 39.699 38.487 -0.057 0.000 1.076 109 N HN 0.713 nan 8.380 nan 0.000 0.458 110 Q N 1.732 121.487 119.800 -0.075 0.000 2.269 110 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 110 Q C 1.109 177.048 176.000 -0.102 0.000 0.946 110 Q CA 0.999 56.750 55.803 -0.087 0.000 0.877 110 Q CB 0.239 28.941 28.738 -0.060 0.000 0.963 110 Q HN 0.616 nan 8.270 nan 0.000 0.472 111 Q N -0.674 119.076 119.800 -0.084 0.000 2.062 111 Q HA -0.068 4.272 4.340 -0.000 0.000 0.196 111 Q C 1.958 177.898 176.000 -0.100 0.000 0.967 111 Q CA 1.905 57.662 55.803 -0.077 0.000 0.832 111 Q CB 0.167 28.873 28.738 -0.052 0.000 0.899 111 Q HN 0.460 nan 8.270 nan 0.000 0.442 112 T N -3.349 111.144 114.554 -0.102 0.000 2.990 112 T HA 0.236 4.586 4.350 -0.000 0.000 0.250 112 T C 0.780 175.390 174.700 -0.150 0.000 1.041 112 T CA 0.089 62.127 62.100 -0.103 0.000 1.010 112 T CB 0.227 69.054 68.868 -0.068 0.000 1.003 112 T HN 0.254 nan 8.240 nan 0.000 0.499 113 L N -0.417 120.700 121.223 -0.177 0.000 4.696 113 L HA -0.186 4.154 4.340 -0.000 0.000 0.425 113 L C 0.918 177.720 176.870 -0.113 0.000 1.115 113 L CA -0.035 54.684 54.840 -0.202 0.000 0.996 113 L CB -2.736 39.085 42.059 -0.397 0.000 2.077 113 L HN 0.578 nan 8.230 nan 0.000 0.792 114 A N 0.741 123.513 122.820 -0.080 0.000 2.584 114 A HA 0.280 4.600 4.320 -0.000 0.000 0.239 114 A C 0.554 178.113 177.584 -0.042 0.000 1.043 114 A CA 0.238 52.244 52.037 -0.051 0.000 0.756 114 A CB -0.046 18.926 19.000 -0.047 0.000 0.963 114 A HN 0.316 nan 8.150 nan 0.000 0.511 115 I N 3.561 124.114 120.570 -0.028 0.000 2.505 115 I HA 0.025 4.195 4.170 -0.000 0.000 0.287 115 I C 0.995 177.103 176.117 -0.014 0.000 1.104 115 I CA -0.089 61.200 61.300 -0.018 0.000 1.387 115 I CB 0.773 38.769 38.000 -0.008 0.000 1.404 115 I HN 0.479 nan 8.210 nan 0.000 0.528 116 V N 5.736 125.644 119.914 -0.009 0.000 2.795 116 V HA 0.131 4.251 4.120 -0.000 0.000 0.243 116 V C 0.510 176.615 176.094 0.018 0.000 1.069 116 V CA 1.021 63.323 62.300 0.004 0.000 1.089 116 V CB -0.226 31.596 31.823 -0.002 0.000 0.756 116 V HN 0.744 nan 8.190 nan 0.000 0.471 117 N N -0.922 117.785 118.700 0.012 0.000 2.331 117 N HA 0.406 5.146 4.740 -0.000 0.000 0.280 117 N C -1.199 174.317 175.510 0.011 0.000 1.155 117 N CA -0.269 52.791 53.050 0.016 0.000 0.822 117 N CB 2.870 41.364 38.487 0.012 0.000 1.619 117 N HN -0.112 nan 8.380 nan 0.000 0.476 118 V N 1.953 121.874 119.914 0.013 0.000 2.546 118 V HA 0.329 4.449 4.120 -0.000 0.000 0.284 118 V C 0.219 176.318 176.094 0.008 0.000 1.050 118 V CA -0.556 61.751 62.300 0.010 0.000 0.981 118 V CB 0.990 32.819 31.823 0.011 0.000 0.990 118 V HN 0.423 nan 8.190 nan 0.000 0.474 119 L N 6.795 128.023 121.223 0.007 0.000 2.387 119 L HA 0.614 4.954 4.340 -0.000 0.000 0.266 119 L C -1.500 175.373 176.870 0.006 0.000 1.059 119 L CA -1.849 52.995 54.840 0.005 0.000 0.801 119 L CB 0.507 42.569 42.059 0.004 0.000 1.223 119 L HN 0.495 nan 8.230 nan 0.000 0.456 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.102 63.100 0.004 0.000 0.800 120 P CB 0.000 31.702 31.700 0.003 0.000 0.726