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_I 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 0.001 0.000 0.988 34 M CB 0.000 32.600 32.600 0.000 0.000 1.302 35 K N 0.061 120.462 120.400 0.000 0.000 2.244 35 K HA 0.172 4.493 4.320 0.000 0.000 0.200 35 K C 1.287 177.888 176.600 0.001 0.000 1.052 35 K CA 0.950 57.237 56.287 0.000 0.000 0.980 35 K CB 0.122 32.622 32.500 0.000 0.000 0.838 35 K HN 0.410 nan 8.250 nan 0.000 0.481 36 Q N 0.443 120.244 119.800 0.002 0.000 2.515 36 Q HA 0.183 4.523 4.340 0.000 0.000 0.212 36 Q C 1.744 177.746 176.000 0.003 0.000 0.970 36 Q CA 0.638 56.442 55.803 0.003 0.000 0.941 36 Q CB 0.019 28.759 28.738 0.003 0.000 0.998 36 Q HN 0.445 nan 8.270 nan 0.000 0.518 37 L N -0.934 120.291 121.223 0.002 0.000 2.200 37 L HA -0.019 4.321 4.340 0.000 0.000 0.200 37 L C 1.927 178.799 176.870 0.002 0.000 1.072 37 L CA 0.536 55.378 54.840 0.003 0.000 0.787 37 L CB -0.249 41.811 42.059 0.002 0.000 0.957 37 L HN 0.133 nan 8.230 nan 0.000 0.459 38 E N 0.539 120.740 120.200 0.001 0.000 2.160 38 E HA -0.239 4.111 4.350 0.000 0.000 0.195 38 E C 1.531 178.132 176.600 0.001 0.000 0.991 38 E CA 1.521 57.922 56.400 0.000 0.000 0.810 38 E CB 0.082 29.781 29.700 -0.001 0.000 0.742 38 E HN 0.401 nan 8.360 nan 0.000 0.466 39 D N -0.060 120.342 120.400 0.003 0.000 2.091 39 D HA -0.109 4.531 4.640 0.000 0.000 0.199 39 D C 1.763 178.067 176.300 0.007 0.000 0.980 39 D CA 0.894 54.896 54.000 0.004 0.000 0.831 39 D CB -0.089 40.714 40.800 0.004 0.000 0.987 39 D HN -0.125 nan 8.370 nan 0.000 0.460 40 K N 0.591 120.995 120.400 0.007 0.000 2.015 40 K HA -0.139 4.181 4.320 0.000 0.000 0.216 40 K C 1.962 178.567 176.600 0.010 0.000 1.052 40 K CA 0.952 57.244 56.287 0.009 0.000 0.937 40 K CB -0.812 31.692 32.500 0.007 0.000 0.719 40 K HN -0.029 nan 8.250 nan 0.000 0.446 41 V N 1.408 121.326 119.914 0.007 0.000 2.453 41 V HA -0.253 3.867 4.120 0.000 0.000 0.252 41 V C 2.336 178.434 176.094 0.006 0.000 1.068 41 V CA 1.988 64.292 62.300 0.006 0.000 1.070 41 V CB -0.506 31.318 31.823 0.003 0.000 0.664 41 V HN 0.361 nan 8.190 nan 0.000 0.461 42 E N 0.304 120.507 120.200 0.005 0.000 2.046 42 E HA -0.176 4.174 4.350 0.000 0.000 0.190 42 E C 2.314 178.920 176.600 0.011 0.000 0.982 42 E CA 1.519 57.920 56.400 0.003 0.000 0.800 42 E CB -0.235 29.465 29.700 0.001 0.000 0.756 42 E HN 0.920 nan 8.360 nan 0.000 0.449 43 E N 0.830 121.041 120.200 0.018 0.000 2.051 43 E HA -0.154 4.196 4.350 0.000 0.000 0.192 43 E C 2.447 179.070 176.600 0.038 0.000 0.991 43 E CA 0.903 57.321 56.400 0.031 0.000 0.799 43 E CB -0.684 29.034 29.700 0.030 0.000 0.748 43 E HN 0.125 nan 8.360 nan 0.000 0.449 44 L N 0.928 122.168 121.223 0.029 0.000 1.990 44 L HA -0.241 4.099 4.340 0.000 0.000 0.213 44 L C 2.838 179.729 176.870 0.034 0.000 1.072 44 L CA 1.350 56.208 54.840 0.030 0.000 0.755 44 L CB -0.641 41.430 42.059 0.021 0.000 0.889 44 L HN 0.201 nan 8.230 nan 0.000 0.432 45 L N -0.306 120.931 121.223 0.023 0.000 2.089 45 L HA -0.279 4.061 4.340 0.000 0.000 0.213 45 L C 2.832 179.722 176.870 0.033 0.000 1.079 45 L CA 1.865 56.717 54.840 0.021 0.000 0.758 45 L CB -0.484 41.575 42.059 0.001 0.000 0.891 45 L HN 0.511 nan 8.230 nan 0.000 0.433 46 S N -1.222 114.497 115.700 0.031 0.000 2.404 46 S HA -0.096 4.375 4.470 0.000 0.000 0.223 46 S C 1.927 176.588 174.600 0.101 0.000 1.040 46 S CA 0.168 58.387 58.200 0.031 0.000 0.957 46 S CB -0.042 63.172 63.200 0.022 0.000 0.826 46 S HN 0.256 nan 8.310 nan 0.000 0.491 47 K N 1.524 121.997 120.400 0.123 0.000 2.044 47 K HA -0.097 4.223 4.320 0.000 0.000 0.210 47 K C 2.049 178.714 176.600 0.108 0.000 1.049 47 K CA 1.820 58.194 56.287 0.145 0.000 0.927 47 K CB -0.353 32.201 32.500 0.091 0.000 0.713 47 K HN 0.344 nan 8.250 nan 0.000 0.443 48 N N 0.394 119.136 118.700 0.069 0.000 2.061 48 N HA -0.229 4.512 4.740 0.000 0.000 0.193 48 N C 1.627 177.156 175.510 0.031 0.000 1.030 48 N CA 1.367 54.443 53.050 0.044 0.000 0.856 48 N CB -0.717 37.791 38.487 0.036 0.000 1.023 48 N HN 0.285 nan 8.380 nan 0.000 0.424 49 Y N 1.022 121.274 120.300 -0.081 0.000 2.151 49 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 49 Y C 2.242 178.059 175.900 -0.139 0.000 1.166 49 Y CA 2.029 60.042 58.100 -0.145 0.000 1.163 49 Y CB -0.573 37.745 38.460 -0.235 0.000 0.974 49 Y HN 0.289 nan 8.280 nan 0.000 0.511 50 H N -0.608 118.456 119.070 -0.010 0.000 2.357 50 H HA -0.111 4.445 4.556 0.000 0.000 0.301 50 H C 2.225 177.479 175.328 -0.124 0.000 1.082 50 H CA 1.609 57.600 56.048 -0.095 0.000 1.342 50 H CB -0.182 29.602 29.762 0.036 0.000 1.389 50 H HN 0.310 nan 8.280 nan 0.000 0.511 51 L N 0.523 121.776 121.223 0.050 0.000 1.989 51 L HA -0.219 4.121 4.340 0.000 0.000 0.211 51 L C 2.288 179.123 176.870 -0.058 0.000 1.071 51 L CA 1.537 56.377 54.840 0.000 0.000 0.749 51 L CB -0.386 41.678 42.059 0.008 0.000 0.890 51 L HN 0.346 nan 8.230 nan 0.000 0.431 52 E N -0.164 119.978 120.200 -0.098 0.000 2.147 52 E HA -0.287 4.063 4.350 0.000 0.000 0.199 52 E C 1.869 178.369 176.600 -0.167 0.000 1.005 52 E CA 1.697 58.020 56.400 -0.127 0.000 0.810 52 E CB -0.175 29.436 29.700 -0.148 0.000 0.736 52 E HN 0.411 nan 8.360 nan 0.000 0.460 53 N N 0.200 118.753 118.700 -0.245 0.000 2.216 53 N HA -0.168 4.573 4.740 0.000 0.000 0.183 53 N C 1.673 177.120 175.510 -0.106 0.000 1.017 53 N CA 0.985 53.902 53.050 -0.222 0.000 0.861 53 N CB 0.117 38.417 38.487 -0.311 0.000 0.986 53 N HN -0.008 nan 8.380 nan 0.000 0.428 54 E N -0.156 120.001 120.200 -0.071 0.000 2.118 54 E HA -0.103 4.247 4.350 0.000 0.000 0.195 54 E C 1.716 178.290 176.600 -0.043 0.000 0.992 54 E CA 0.892 57.266 56.400 -0.043 0.000 0.804 54 E CB -0.247 29.437 29.700 -0.027 0.000 0.741 54 E HN 0.161 nan 8.360 nan 0.000 0.458 55 V N 0.619 120.503 119.914 -0.050 0.000 2.295 55 V HA -0.256 3.864 4.120 0.000 0.000 0.246 55 V C 2.351 178.418 176.094 -0.045 0.000 1.049 55 V CA 1.820 64.095 62.300 -0.042 0.000 1.024 55 V CB -0.964 30.834 31.823 -0.041 0.000 0.648 55 V HN 0.455 nan 8.190 nan 0.000 0.447 56 A N 0.001 122.786 122.820 -0.058 0.000 1.902 56 A HA -0.248 4.072 4.320 0.000 0.000 0.217 56 A C 2.353 179.910 177.584 -0.045 0.000 1.181 56 A CA 1.992 53.998 52.037 -0.053 0.000 0.623 56 A CB -0.497 18.464 19.000 -0.065 0.000 0.818 56 A HN 0.522 nan 8.150 nan 0.000 0.443 57 R N -0.568 119.905 120.500 -0.045 0.000 2.073 57 R HA -0.016 4.324 4.340 0.000 0.000 0.234 57 R C 1.931 178.212 176.300 -0.031 0.000 1.134 57 R CA 1.566 57.645 56.100 -0.036 0.000 0.952 57 R CB -0.444 29.837 30.300 -0.032 0.000 0.850 57 R HN 0.507 nan 8.270 nan 0.000 0.433 58 L N -0.142 121.063 121.223 -0.030 0.000 2.313 58 L HA -0.008 4.332 4.340 0.000 0.000 0.214 58 L C 2.212 179.067 176.870 -0.025 0.000 1.119 58 L CA 0.791 55.616 54.840 -0.025 0.000 0.809 58 L CB -0.157 41.888 42.059 -0.022 0.000 0.933 58 L HN 0.122 nan 8.230 nan 0.000 0.449 59 R N -0.003 120.480 120.500 -0.028 0.000 2.246 59 R HA 0.040 4.381 4.340 0.000 0.000 0.199 59 R C 1.056 177.339 176.300 -0.029 0.000 0.984 59 R CA 0.168 56.252 56.100 -0.027 0.000 1.015 59 R CB 0.157 30.440 30.300 -0.027 0.000 0.930 59 R HN 0.321 nan 8.270 nan 0.000 0.475 60 S N 0.773 116.453 115.700 -0.032 0.000 2.562 60 S HA 0.363 4.833 4.470 0.000 0.000 0.281 60 S C 0.281 174.860 174.600 -0.034 0.000 1.333 60 S CA -0.718 57.460 58.200 -0.036 0.000 1.052 60 S CB 1.526 64.703 63.200 -0.039 0.000 0.884 60 S HN 0.215 nan 8.310 nan 0.000 0.506 61 A N 4.032 126.829 122.820 -0.038 0.000 2.386 61 A HA 0.616 4.936 4.320 0.000 0.000 0.248 61 A C -1.409 176.153 177.584 -0.037 0.000 1.082 61 A CA -1.171 50.844 52.037 -0.036 0.000 0.789 61 A CB -0.774 18.202 19.000 -0.040 0.000 1.025 61 A HN 0.844 nan 8.150 nan 0.000 0.490 62 P HA 0.611 nan 4.420 nan 0.000 0.282 62 P C -1.057 176.223 177.300 -0.033 0.000 1.287 62 P CA -0.443 62.640 63.100 -0.029 0.000 0.792 62 P CB 0.684 32.371 31.700 -0.023 0.000 1.163 63 L N -0.110 121.096 121.223 -0.028 0.000 2.381 63 L HA 0.424 4.764 4.340 0.000 0.000 0.268 63 L C -0.341 176.517 176.870 -0.021 0.000 0.997 63 L CA -1.258 53.565 54.840 -0.028 0.000 0.818 63 L CB 1.923 43.967 42.059 -0.025 0.000 1.310 63 L HN 0.205 nan 8.230 nan 0.000 0.416 64 L N 3.056 124.265 121.223 -0.024 0.000 2.289 64 L HA 0.485 4.825 4.340 0.000 0.000 0.285 64 L C -0.389 176.480 176.870 -0.003 0.000 1.049 64 L CA -0.130 54.701 54.840 -0.015 0.000 0.804 64 L CB 1.714 43.754 42.059 -0.031 0.000 1.195 64 L HN 0.233 nan 8.230 nan 0.000 0.428 65 V N 5.105 125.024 119.914 0.009 0.000 2.465 65 V HA 0.821 4.941 4.120 0.000 0.000 0.279 65 V C 0.692 176.803 176.094 0.030 0.000 1.045 65 V CA 0.162 62.471 62.300 0.016 0.000 0.938 65 V CB 0.718 32.550 31.823 0.015 0.000 0.986 65 V HN 0.980 nan 8.190 nan 0.000 0.467 66 G N 3.005 111.825 108.800 0.034 0.000 2.766 66 G HA2 0.680 4.640 3.960 0.000 0.000 0.288 66 G HA3 0.680 4.640 3.960 0.000 0.000 0.288 66 G C -1.747 173.177 174.900 0.039 0.000 1.408 66 G CA -0.559 44.570 45.100 0.048 0.000 0.852 66 G HN 0.519 nan 8.290 nan 0.000 0.487 67 V N 0.317 120.256 119.914 0.041 0.000 2.531 67 V HA 0.401 4.521 4.120 0.000 0.000 0.301 67 V C 0.182 176.297 176.094 0.035 0.000 1.034 67 V CA -0.721 61.599 62.300 0.032 0.000 0.865 67 V CB 1.615 33.453 31.823 0.025 0.000 0.995 67 V HN 0.606 nan 8.190 nan 0.000 0.424 68 V N 3.804 123.736 119.914 0.030 0.000 2.585 68 V HA 0.103 4.223 4.120 0.000 0.000 0.296 68 V C 1.340 177.448 176.094 0.024 0.000 1.035 68 V CA 1.260 63.578 62.300 0.030 0.000 1.084 68 V CB 1.284 33.122 31.823 0.024 0.000 0.953 68 V HN 1.099 nan 8.190 nan 0.000 0.483 69 S N 2.628 118.343 115.700 0.025 0.000 2.527 69 S HA 0.119 4.589 4.470 0.000 0.000 0.225 69 S C 0.341 174.950 174.600 0.014 0.000 1.046 69 S CA 0.570 58.780 58.200 0.017 0.000 0.929 69 S CB 0.256 63.465 63.200 0.015 0.000 0.851 69 S HN 0.964 nan 8.310 nan 0.000 0.565 70 D N 0.197 120.607 120.400 0.016 0.000 2.609 70 D HA 0.300 4.940 4.640 0.000 0.000 0.239 70 D C -1.050 175.259 176.300 0.015 0.000 1.229 70 D CA -0.642 53.366 54.000 0.013 0.000 0.808 70 D CB 0.850 41.656 40.800 0.009 0.000 1.448 70 D HN 0.202 nan 8.370 nan 0.000 0.433 71 I N 0.702 121.279 120.570 0.012 0.000 2.428 71 I HA 0.352 4.523 4.170 0.000 0.000 0.296 71 I C 0.369 176.493 176.117 0.011 0.000 0.985 71 I CA -0.666 60.641 61.300 0.012 0.000 1.260 71 I CB 1.209 39.215 38.000 0.010 0.000 1.389 71 I HN 0.316 nan 8.210 nan 0.000 0.484 72 L N 4.374 125.604 121.223 0.012 0.000 2.334 72 L HA 0.283 4.624 4.340 0.000 0.000 0.275 72 L C 1.651 178.525 176.870 0.007 0.000 1.036 72 L CA -0.556 54.290 54.840 0.010 0.000 0.807 72 L CB 1.432 43.498 42.059 0.012 0.000 1.231 72 L HN 0.673 nan 8.230 nan 0.000 0.438 73 E N 0.870 121.073 120.200 0.006 0.000 2.114 73 E HA -0.300 4.051 4.350 0.000 0.000 0.199 73 E C 0.811 177.413 176.600 0.004 0.000 1.008 73 E CA 1.877 58.279 56.400 0.004 0.000 0.810 73 E CB -0.244 29.458 29.700 0.003 0.000 0.739 73 E HN 0.825 nan 8.360 nan 0.000 0.456 74 D N 0.319 120.722 120.400 0.005 0.000 2.392 74 D HA -0.029 4.611 4.640 0.000 0.000 0.228 74 D C 1.344 177.647 176.300 0.004 0.000 1.003 74 D CA 0.956 54.958 54.000 0.004 0.000 0.917 74 D CB -0.122 40.681 40.800 0.006 0.000 0.890 74 D HN 0.495 nan 8.370 nan 0.000 0.532 75 G N 0.137 108.939 108.800 0.005 0.000 2.136 75 G HA2 -0.315 3.645 3.960 0.000 0.000 0.242 75 G HA3 -0.315 3.645 3.960 0.000 0.000 0.242 75 G C 0.161 175.065 174.900 0.007 0.000 0.989 75 G CA 0.024 45.127 45.100 0.004 0.000 0.682 75 G HN 0.497 nan 8.290 nan 0.000 0.522 76 R N -0.957 119.550 120.500 0.011 0.000 2.573 76 R HA 0.683 5.023 4.340 0.000 0.000 0.272 76 R C -0.232 176.082 176.300 0.022 0.000 1.009 76 R CA -0.657 55.454 56.100 0.018 0.000 1.059 76 R CB 1.813 32.126 30.300 0.021 0.000 1.112 76 R HN 0.109 nan 8.270 nan 0.000 0.517 77 V N 1.855 121.787 119.914 0.030 0.000 2.540 77 V HA 0.259 4.379 4.120 0.000 0.000 0.302 77 V C -0.165 175.958 176.094 0.048 0.000 1.035 77 V CA -0.970 61.350 62.300 0.033 0.000 0.873 77 V CB 1.939 33.781 31.823 0.032 0.000 0.992 77 V HN 0.436 nan 8.190 nan 0.000 0.428 78 V N 5.259 125.198 119.914 0.043 0.000 2.488 78 V HA 0.391 4.511 4.120 0.000 0.000 0.277 78 V C 0.003 176.132 176.094 0.058 0.000 1.046 78 V CA -0.144 62.187 62.300 0.051 0.000 0.986 78 V CB 1.465 33.305 31.823 0.029 0.000 0.989 78 V HN 0.627 nan 8.190 nan 0.000 0.475 79 V N 4.828 124.798 119.914 0.093 0.000 2.588 79 V HA 0.430 4.550 4.120 0.000 0.000 0.304 79 V C -0.147 176.016 176.094 0.115 0.000 1.042 79 V CA -1.118 61.242 62.300 0.101 0.000 0.877 79 V CB 2.116 34.013 31.823 0.123 0.000 0.996 79 V HN 0.882 nan 8.190 nan 0.000 0.425 80 K N 3.853 124.298 120.400 0.076 0.000 2.250 80 K HA 0.405 4.725 4.320 0.000 0.000 0.280 80 K C 0.333 176.990 176.600 0.095 0.000 1.098 80 K CA -0.010 56.311 56.287 0.058 0.000 0.916 80 K CB 0.601 33.116 32.500 0.026 0.000 1.209 80 K HN 0.830 nan 8.250 nan 0.000 0.461 81 S N 2.419 118.218 115.700 0.165 0.000 2.585 81 S HA 0.028 4.498 4.470 0.000 0.000 0.273 81 S C 1.059 175.719 174.600 0.101 0.000 1.339 81 S CA -0.030 58.271 58.200 0.169 0.000 1.028 81 S CB 1.284 64.660 63.200 0.293 0.000 0.906 81 S HN 0.703 nan 8.310 nan 0.000 0.528 82 S N 0.717 116.461 115.700 0.073 0.000 2.474 82 S HA -0.134 4.336 4.470 0.000 0.000 0.235 82 S C 1.760 176.393 174.600 0.054 0.000 0.997 82 S CA 1.021 59.251 58.200 0.050 0.000 0.949 82 S CB -1.578 61.644 63.200 0.035 0.000 0.766 82 S HN 1.045 nan 8.310 nan 0.000 0.517 83 T N -2.367 112.234 114.554 0.080 0.000 3.051 83 T HA 0.397 4.747 4.350 0.000 0.000 0.269 83 T C 1.634 176.375 174.700 0.067 0.000 1.127 83 T CA 1.197 63.345 62.100 0.080 0.000 1.107 83 T CB -0.495 68.438 68.868 0.110 0.000 0.898 83 T HN 0.981 nan 8.240 nan 0.000 0.517 84 G N 1.373 110.208 108.800 0.058 0.000 2.981 84 G HA2 -0.074 3.886 3.960 0.000 0.000 0.199 84 G HA3 -0.074 3.886 3.960 0.000 0.000 0.199 84 G C -2.455 172.430 174.900 -0.026 0.000 1.586 84 G CA -0.335 44.775 45.100 0.017 0.000 1.162 84 G HN 0.642 nan 8.290 nan 0.000 0.538 85 P HA 0.487 nan 4.420 nan 0.000 0.274 85 P C -0.611 176.469 177.300 -0.367 0.000 1.256 85 P CA 0.034 62.969 63.100 -0.275 0.000 0.795 85 P CB 0.579 31.998 31.700 -0.469 0.000 1.038 86 K N 0.531 120.664 120.400 -0.446 0.000 2.164 86 K HA 0.596 4.917 4.320 0.000 0.000 0.258 86 K C -0.780 175.502 176.600 -0.530 0.000 0.951 86 K CA -0.291 55.811 56.287 -0.309 0.000 0.844 86 K CB 0.828 33.241 32.500 -0.145 0.000 1.099 86 K HN 0.315 nan 8.250 nan 0.000 0.435 87 F N 0.386 120.338 119.950 0.004 0.000 2.588 87 F HA 0.336 4.863 4.527 0.000 0.000 0.314 87 F C -0.288 175.515 175.800 0.005 0.000 1.069 87 F CA -1.122 56.881 58.000 0.005 0.000 0.931 87 F CB 1.652 40.655 39.000 0.006 0.000 1.260 87 F HN 0.040 nan 8.300 nan 0.000 0.465 88 V N 3.953 123.992 119.914 0.209 0.000 2.364 88 V HA 0.565 4.685 4.120 0.000 0.000 0.272 88 V C -0.373 175.791 176.094 0.115 0.000 1.036 88 V CA -0.557 61.815 62.300 0.120 0.000 0.880 88 V CB 1.110 32.978 31.823 0.075 0.000 0.991 88 V HN 0.616 nan 8.190 nan 0.000 0.460 89 V N 3.123 123.089 119.914 0.085 0.000 3.046 89 V HA 0.722 4.842 4.120 0.000 0.000 0.316 89 V C -0.180 175.933 176.094 0.031 0.000 1.104 89 V CA -1.057 61.273 62.300 0.050 0.000 1.006 89 V CB 2.337 34.180 31.823 0.035 0.000 1.058 89 V HN 0.636 nan 8.190 nan 0.000 0.440 90 N N 1.629 120.340 118.700 0.018 0.000 2.483 90 N HA 0.457 5.197 4.740 0.000 0.000 0.269 90 N C 0.232 175.749 175.510 0.013 0.000 1.209 90 N CA 0.308 53.366 53.050 0.013 0.000 0.969 90 N CB 1.550 40.041 38.487 0.008 0.000 1.173 90 N HN 1.099 nan 8.380 nan 0.000 0.475 91 T N -2.246 112.312 114.554 0.007 0.000 2.852 91 T HA 0.686 5.036 4.350 0.000 0.000 0.281 91 T C 0.379 175.076 174.700 -0.004 0.000 0.993 91 T CA -0.672 61.431 62.100 0.005 0.000 0.933 91 T CB 0.856 69.723 68.868 -0.002 0.000 1.187 91 T HN 0.530 nan 8.240 nan 0.000 0.559 92 S N -0.865 114.827 115.700 -0.014 0.000 2.615 92 S HA 0.265 4.735 4.470 0.000 0.000 0.269 92 S C 0.737 175.250 174.600 -0.146 0.000 1.161 92 S CA -0.416 57.743 58.200 -0.070 0.000 0.817 92 S CB 1.452 64.657 63.200 0.008 0.000 1.131 92 S HN 0.992 nan 8.310 nan 0.000 0.467 93 Q N -0.139 119.458 119.800 -0.338 0.000 2.291 93 Q HA -0.049 4.292 4.340 0.000 0.000 0.205 93 Q C 0.560 176.374 176.000 -0.310 0.000 0.970 93 Q CA 1.376 56.971 55.803 -0.348 0.000 0.876 93 Q CB -0.821 27.666 28.738 -0.419 0.000 0.935 93 Q HN 0.789 nan 8.270 nan 0.000 0.455 94 Y N 0.760 121.058 120.300 -0.003 0.000 2.616 94 Y HA 0.074 4.624 4.550 0.000 0.000 0.296 94 Y C 1.614 177.513 175.900 -0.002 0.000 1.154 94 Y CA 0.081 58.179 58.100 -0.003 0.000 1.325 94 Y CB -0.235 38.222 38.460 -0.005 0.000 1.007 94 Y HN 0.128 nan 8.280 nan 0.000 0.542 95 I N -0.494 120.125 120.570 0.082 0.000 2.756 95 I HA -0.293 3.877 4.170 0.000 0.000 0.262 95 I C 0.930 177.067 176.117 0.033 0.000 1.225 95 I CA 0.523 61.853 61.300 0.051 0.000 1.472 95 I CB -0.431 37.583 38.000 0.023 0.000 1.094 95 I HN 0.298 nan 8.210 nan 0.000 0.454 96 N N 1.256 119.968 118.700 0.019 0.000 1.241 96 N HA -0.335 4.405 4.740 0.000 0.000 0.135 96 N C 0.870 176.380 175.510 0.001 0.000 0.723 96 N CA 2.226 55.282 53.050 0.009 0.000 0.950 96 N CB -0.816 37.687 38.487 0.028 0.000 1.215 96 N HN 0.419 nan 8.380 nan 0.000 0.520 97 E N 1.240 121.444 120.200 0.007 0.000 2.472 97 E HA 0.098 4.448 4.350 0.000 0.000 0.196 97 E C -0.179 176.424 176.600 0.005 0.000 1.033 97 E CA -0.162 56.239 56.400 0.003 0.000 0.886 97 E CB 0.233 29.935 29.700 0.003 0.000 0.944 97 E HN 0.316 nan 8.360 nan 0.000 0.492 98 E N 2.528 122.734 120.200 0.010 0.000 2.467 98 E HA -0.054 4.296 4.350 0.000 0.000 0.264 98 E C -0.003 176.602 176.600 0.008 0.000 1.020 98 E CA 0.549 56.956 56.400 0.011 0.000 0.945 98 E CB 0.511 30.220 29.700 0.016 0.000 0.942 98 E HN 0.304 nan 8.360 nan 0.000 0.449 99 E N 1.883 122.087 120.200 0.008 0.000 2.202 99 E HA 0.466 4.816 4.350 0.000 0.000 0.272 99 E C -0.539 176.067 176.600 0.009 0.000 0.951 99 E CA -0.704 55.700 56.400 0.007 0.000 0.813 99 E CB 0.968 30.671 29.700 0.005 0.000 1.151 99 E HN 0.229 nan 8.360 nan 0.000 0.398 100 L N 3.157 124.385 121.223 0.009 0.000 2.276 100 L HA 0.431 4.771 4.340 0.000 0.000 0.286 100 L C -0.063 176.813 176.870 0.010 0.000 1.061 100 L CA -0.477 54.370 54.840 0.011 0.000 0.807 100 L CB 0.490 42.556 42.059 0.012 0.000 1.177 100 L HN 0.674 nan 8.230 nan 0.000 0.429 101 K N 2.677 123.083 120.400 0.011 0.000 2.512 101 K HA 0.672 4.992 4.320 0.000 0.000 0.263 101 K C -2.954 173.652 176.600 0.011 0.000 0.966 101 K CA -2.285 54.008 56.287 0.010 0.000 0.851 101 K CB 1.289 33.794 32.500 0.008 0.000 1.395 101 K HN 0.046 nan 8.250 nan 0.000 0.440 102 P HA -0.032 nan 4.420 nan 0.000 0.264 102 P C 0.615 177.922 177.300 0.011 0.000 1.183 102 P CA 1.521 64.627 63.100 0.011 0.000 0.763 102 P CB 0.435 32.141 31.700 0.009 0.000 0.807 103 G N 1.653 110.460 108.800 0.012 0.000 2.241 103 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 103 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 103 G C 0.436 175.344 174.900 0.013 0.000 0.998 103 G CA -0.014 45.093 45.100 0.012 0.000 0.621 103 G HN 0.855 nan 8.290 nan 0.000 0.519 104 A N 0.535 123.363 122.820 0.014 0.000 2.488 104 A HA 0.609 4.929 4.320 0.000 0.000 0.249 104 A C 0.719 178.313 177.584 0.018 0.000 1.083 104 A CA 0.796 52.842 52.037 0.015 0.000 0.768 104 A CB 0.152 19.161 19.000 0.015 0.000 1.017 104 A HN 0.774 nan 8.150 nan 0.000 0.496 105 R N 1.920 122.430 120.500 0.017 0.000 2.308 105 R HA 0.483 4.824 4.340 0.000 0.000 0.305 105 R C -0.384 175.927 176.300 0.019 0.000 1.053 105 R CA -0.140 55.971 56.100 0.018 0.000 0.957 105 R CB 0.540 30.849 30.300 0.015 0.000 1.022 105 R HN 0.756 nan 8.270 nan 0.000 0.461 106 V N 0.509 120.436 119.914 0.022 0.000 3.074 106 V HA 0.926 5.046 4.120 0.000 0.000 0.314 106 V C -0.874 175.231 176.094 0.018 0.000 1.117 106 V CA -1.105 61.209 62.300 0.022 0.000 1.014 106 V CB 1.882 33.721 31.823 0.026 0.000 1.057 106 V HN 0.849 nan 8.190 nan 0.000 0.438 107 A N 2.763 125.592 122.820 0.016 0.000 2.318 107 A HA 0.888 5.208 4.320 0.000 0.000 0.317 107 A C -0.838 176.749 177.584 0.005 0.000 1.159 107 A CA -0.648 51.394 52.037 0.008 0.000 0.799 107 A CB 0.833 19.837 19.000 0.006 0.000 1.194 107 A HN 0.948 nan 8.150 nan 0.000 0.479 108 L N 2.582 123.800 121.223 -0.009 0.000 2.329 108 L HA 0.407 4.747 4.340 0.000 0.000 0.279 108 L C 0.516 177.363 176.870 -0.037 0.000 1.014 108 L CA -0.987 53.839 54.840 -0.024 0.000 0.814 108 L CB 1.567 43.597 42.059 -0.048 0.000 1.257 108 L HN 0.814 nan 8.230 nan 0.000 0.424 109 N N 2.348 121.028 118.700 -0.035 0.000 2.412 109 N HA -0.087 4.653 4.740 0.000 0.000 0.258 109 N C 0.582 176.051 175.510 -0.067 0.000 1.236 109 N CA 0.488 53.512 53.050 -0.043 0.000 0.882 109 N CB 1.280 39.752 38.487 -0.026 0.000 1.066 109 N HN 0.756 nan 8.380 nan 0.000 0.465 110 Q N 2.033 121.796 119.800 -0.062 0.000 2.119 110 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 110 Q C 1.034 176.985 176.000 -0.081 0.000 0.972 110 Q CA 1.178 56.939 55.803 -0.070 0.000 0.847 110 Q CB 0.250 28.957 28.738 -0.051 0.000 0.903 110 Q HN 0.632 nan 8.270 nan 0.000 0.433 111 Q N -0.763 118.998 119.800 -0.064 0.000 2.062 111 Q HA -0.066 4.274 4.340 0.000 0.000 0.196 111 Q C 2.051 178.007 176.000 -0.074 0.000 0.967 111 Q CA 1.966 57.733 55.803 -0.059 0.000 0.832 111 Q CB -0.172 28.543 28.738 -0.038 0.000 0.899 111 Q HN 0.543 nan 8.270 nan 0.000 0.442 112 T N -2.910 111.602 114.554 -0.070 0.000 3.014 112 T HA 0.240 4.590 4.350 0.000 0.000 0.250 112 T C 1.159 175.796 174.700 -0.104 0.000 1.060 112 T CA 0.022 62.083 62.100 -0.065 0.000 1.040 112 T CB 0.231 69.082 68.868 -0.028 0.000 0.971 112 T HN 0.234 nan 8.240 nan 0.000 0.497 113 L N -0.589 120.552 121.223 -0.137 0.000 4.813 113 L HA -0.202 4.138 4.340 0.000 0.000 0.434 113 L C 0.965 177.782 176.870 -0.089 0.000 1.106 113 L CA 0.092 54.823 54.840 -0.181 0.000 0.991 113 L CB -2.510 39.325 42.059 -0.374 0.000 2.005 113 L HN 0.594 nan 8.230 nan 0.000 0.817 114 A N 0.676 123.470 122.820 -0.042 0.000 2.540 114 A HA 0.384 4.705 4.320 0.000 0.000 0.239 114 A C 0.473 178.064 177.584 0.013 0.000 1.061 114 A CA -0.002 52.035 52.037 -0.001 0.000 0.758 114 A CB 0.010 19.024 19.000 0.024 0.000 0.991 114 A HN 0.284 nan 8.150 nan 0.000 0.502 115 I N 2.999 123.583 120.570 0.023 0.000 2.587 115 I HA 0.062 4.232 4.170 0.000 0.000 0.284 115 I C 1.320 177.474 176.117 0.062 0.000 1.134 115 I CA 0.108 61.428 61.300 0.033 0.000 1.410 115 I CB 0.757 38.775 38.000 0.030 0.000 1.392 115 I HN 0.603 nan 8.210 nan 0.000 0.545 116 V N 1.788 121.743 119.914 0.068 0.000 3.523 116 V HA 0.357 4.477 4.120 0.000 0.000 0.255 116 V C 0.481 176.636 176.094 0.102 0.000 1.226 116 V CA 0.266 62.639 62.300 0.120 0.000 1.092 116 V CB -0.504 31.371 31.823 0.086 0.000 0.817 116 V HN 0.836 nan 8.190 nan 0.000 0.458 117 N N -0.773 117.962 118.700 0.058 0.000 2.367 117 N HA 0.603 5.343 4.740 0.000 0.000 0.278 117 N C -1.539 173.990 175.510 0.033 0.000 1.117 117 N CA -0.594 52.484 53.050 0.046 0.000 0.867 117 N CB 2.946 41.452 38.487 0.031 0.000 1.649 117 N HN 0.028 nan 8.380 nan 0.000 0.479 118 V N 2.236 122.167 119.914 0.029 0.000 2.607 118 V HA 0.421 4.541 4.120 0.000 0.000 0.289 118 V C 0.034 176.140 176.094 0.019 0.000 1.053 118 V CA -0.389 61.925 62.300 0.022 0.000 0.996 118 V CB 0.985 32.820 31.823 0.020 0.000 0.995 118 V HN 0.437 nan 8.190 nan 0.000 0.476 119 L N 5.712 126.945 121.223 0.016 0.000 2.322 119 L HA 0.578 4.919 4.340 0.000 0.000 0.269 119 L C -1.811 175.067 176.870 0.012 0.000 1.012 119 L CA -1.726 53.122 54.840 0.013 0.000 0.815 119 L CB 1.849 43.915 42.059 0.012 0.000 1.295 119 L HN 0.498 nan 8.230 nan 0.000 0.438 120 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