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 2wul_1_D DATA FIRST_RESID 41 DATA SEQUENCE SAEQLDALVK KDKVVVFLKG TPEQPQCGFS NAVVQILRLH GVRDYAAYNV DATA SEQUENCE LDDPELRQGI KDYSNWPTIP QVYLNGEFVG GCDILLQMHQ NGDLVEELKK DATA SEQUENCE LGIHSALLD 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 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.580 174.600 -0.034 0.000 1.055 41 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 41 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 42 A N 1.442 124.282 122.820 0.034 0.000 1.948 42 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 42 A C 1.834 179.447 177.584 0.047 0.000 1.177 42 A CA 2.422 54.541 52.037 0.137 0.000 0.636 42 A CB -0.533 18.585 19.000 0.197 0.000 0.815 42 A HN 0.778 nan 8.150 nan 0.000 0.449 43 E N -0.638 119.570 120.200 0.013 0.000 2.107 43 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 43 E C 2.373 178.936 176.600 -0.062 0.000 0.982 43 E CA 1.454 57.850 56.400 -0.006 0.000 0.809 43 E CB -0.276 29.424 29.700 0.001 0.000 0.756 43 E HN 0.524 nan 8.360 nan 0.000 0.459 44 Q N -0.480 119.268 119.800 -0.087 0.000 2.119 44 Q HA 0.006 4.346 4.340 -0.001 0.000 0.201 44 Q C 2.421 178.304 176.000 -0.196 0.000 0.972 44 Q CA 1.341 57.074 55.803 -0.116 0.000 0.847 44 Q CB -0.379 28.298 28.738 -0.102 0.000 0.903 44 Q HN 0.470 nan 8.270 nan 0.000 0.433 45 L N 0.178 121.223 121.223 -0.296 0.000 2.156 45 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 45 L C 2.309 178.809 176.870 -0.618 0.000 1.095 45 L CA 1.266 55.802 54.840 -0.506 0.000 0.770 45 L CB -0.470 41.148 42.059 -0.734 0.000 0.914 45 L HN 0.315 nan 8.230 nan 0.000 0.439 46 D N 0.508 120.621 120.400 -0.478 0.000 2.092 46 D HA -0.203 4.437 4.640 -0.001 0.000 0.193 46 D C 2.222 178.448 176.300 -0.122 0.000 0.994 46 D CA 1.592 55.470 54.000 -0.204 0.000 0.828 46 D CB 0.108 40.927 40.800 0.030 0.000 0.963 46 D HN 0.226 nan 8.370 nan 0.000 0.450 47 A N 0.360 123.117 122.820 -0.105 0.000 1.892 47 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 47 A C 2.476 180.009 177.584 -0.086 0.000 1.188 47 A CA 1.323 53.318 52.037 -0.071 0.000 0.631 47 A CB -1.024 17.939 19.000 -0.062 0.000 0.822 47 A HN 0.392 nan 8.150 nan 0.000 0.447 48 L N -0.060 121.076 121.223 -0.146 0.000 2.012 48 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 48 L C 2.634 179.453 176.870 -0.085 0.000 1.073 48 L CA 2.051 56.806 54.840 -0.141 0.000 0.748 48 L CB -0.469 41.436 42.059 -0.257 0.000 0.891 48 L HN 0.516 nan 8.230 nan 0.000 0.431 49 V N -4.048 115.780 119.914 -0.144 0.000 3.041 49 V HA -0.103 4.016 4.120 -0.001 0.000 0.260 49 V C 1.886 177.983 176.094 0.004 0.000 1.105 49 V CA 0.983 63.215 62.300 -0.114 0.000 1.125 49 V CB -0.549 31.048 31.823 -0.376 0.000 0.730 49 V HN 0.360 nan 8.190 nan 0.000 0.479 50 K N 0.411 120.813 120.400 0.003 0.000 2.393 50 K HA 0.132 4.451 4.320 -0.001 0.000 0.193 50 K C 1.958 178.578 176.600 0.033 0.000 1.026 50 K CA 0.240 56.550 56.287 0.038 0.000 1.064 50 K CB 0.099 32.621 32.500 0.036 0.000 0.833 50 K HN 0.444 nan 8.250 nan 0.000 0.521 51 K N 0.908 121.322 120.400 0.024 0.000 2.167 51 K HA -0.028 4.291 4.320 -0.001 0.000 0.203 51 K C -0.179 176.443 176.600 0.037 0.000 1.052 51 K CA 0.930 57.233 56.287 0.027 0.000 0.956 51 K CB 0.457 32.973 32.500 0.027 0.000 0.735 51 K HN 0.086 nan 8.250 nan 0.000 0.451 52 D N -0.732 119.697 120.400 0.048 0.000 2.601 52 D HA 0.089 4.728 4.640 -0.001 0.000 0.230 52 D C -0.137 176.201 176.300 0.065 0.000 1.106 52 D CA -0.413 53.617 54.000 0.050 0.000 0.873 52 D CB 2.062 42.890 40.800 0.047 0.000 1.515 52 D HN -0.168 nan 8.370 nan 0.000 0.468 53 K N -0.244 120.192 120.400 0.060 0.000 2.063 53 K HA -0.035 4.284 4.320 -0.001 0.000 0.208 53 K C 0.506 177.151 176.600 0.075 0.000 1.048 53 K CA 0.997 57.322 56.287 0.062 0.000 0.928 53 K CB 0.263 32.792 32.500 0.048 0.000 0.713 53 K HN 0.185 nan 8.250 nan 0.000 0.442 54 V N 1.729 121.693 119.914 0.082 0.000 2.409 54 V HA 0.286 4.405 4.120 -0.001 0.000 0.291 54 V C -0.724 175.445 176.094 0.125 0.000 1.020 54 V CA -0.812 61.540 62.300 0.087 0.000 0.848 54 V CB 1.719 33.575 31.823 0.055 0.000 0.990 54 V HN -0.189 nan 8.190 nan 0.000 0.430 55 V N 5.682 125.676 119.914 0.133 0.000 2.577 55 V HA 0.667 4.786 4.120 -0.001 0.000 0.303 55 V C -0.386 175.776 176.094 0.113 0.000 1.042 55 V CA -0.632 61.729 62.300 0.102 0.000 0.872 55 V CB 2.143 34.021 31.823 0.092 0.000 0.998 55 V HN 0.775 nan 8.190 nan 0.000 0.423 56 V N 1.766 121.681 119.914 0.003 0.000 2.823 56 V HA 0.796 4.915 4.120 -0.001 0.000 0.312 56 V C -1.363 174.665 176.094 -0.109 0.000 1.072 56 V CA -0.752 61.589 62.300 0.068 0.000 0.937 56 V CB 2.148 34.032 31.823 0.101 0.000 1.013 56 V HN 0.544 nan 8.190 nan 0.000 0.430 57 F N 4.084 124.192 119.950 0.264 0.000 2.449 57 F HA 0.834 5.361 4.527 -0.001 0.000 0.342 57 F C -0.102 175.822 175.800 0.207 0.000 1.127 57 F CA -0.546 57.606 58.000 0.253 0.000 0.975 57 F CB 1.845 40.993 39.000 0.247 0.000 1.146 57 F HN 0.411 nan 8.300 nan 0.000 0.444 58 L N 2.361 123.770 121.223 0.309 0.000 2.327 58 L HA 0.554 4.893 4.340 -0.001 0.000 0.258 58 L C -0.643 176.347 176.870 0.199 0.000 1.024 58 L CA -1.274 53.702 54.840 0.227 0.000 0.825 58 L CB 2.331 44.488 42.059 0.164 0.000 1.386 58 L HN 0.396 nan 8.230 nan 0.000 0.417 59 K N 1.306 121.809 120.400 0.172 0.000 2.267 59 K HA 0.576 4.896 4.320 -0.001 0.000 0.282 59 K C 0.213 176.875 176.600 0.103 0.000 1.078 59 K CA 0.169 56.537 56.287 0.135 0.000 0.903 59 K CB 1.130 33.709 32.500 0.132 0.000 1.111 59 K HN 0.823 nan 8.250 nan 0.000 0.475 60 G N 1.723 110.576 108.800 0.087 0.000 2.548 60 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.208 60 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.208 60 G C -0.432 174.501 174.900 0.054 0.000 1.308 60 G CA -0.432 44.705 45.100 0.062 0.000 0.924 60 G HN 0.638 nan 8.290 nan 0.000 0.540 61 T N -2.316 112.258 114.554 0.033 0.000 2.916 61 T HA 0.751 5.100 4.350 -0.001 0.000 0.292 61 T C -1.781 172.930 174.700 0.018 0.000 1.064 61 T CA -0.823 61.283 62.100 0.010 0.000 1.011 61 T CB 2.551 71.409 68.868 -0.017 0.000 1.152 61 T HN 0.341 nan 8.240 nan 0.000 0.510 62 P HA -0.062 nan 4.420 nan 0.000 0.217 62 P C 0.817 178.127 177.300 0.017 0.000 1.148 62 P CA 1.121 64.243 63.100 0.036 0.000 0.828 62 P CB 0.054 31.748 31.700 -0.010 0.000 0.783 63 E N -1.651 118.543 120.200 -0.009 0.000 2.385 63 E HA 0.008 4.357 4.350 -0.001 0.000 0.194 63 E C 0.920 177.520 176.600 0.000 0.000 1.013 63 E CA 0.459 56.854 56.400 -0.009 0.000 0.866 63 E CB 0.036 29.722 29.700 -0.023 0.000 0.832 63 E HN 0.248 nan 8.360 nan 0.000 0.500 64 Q N 0.553 120.357 119.800 0.006 0.000 3.761 64 Q HA 0.178 4.517 4.340 -0.001 0.000 0.206 64 Q C -2.720 173.293 176.000 0.021 0.000 0.900 64 Q CA -1.806 54.003 55.803 0.011 0.000 0.737 64 Q CB 1.159 29.901 28.738 0.007 0.000 1.454 64 Q HN -0.013 nan 8.270 nan 0.000 0.448 65 P HA 0.087 nan 4.420 nan 0.000 0.274 65 P C -0.347 176.971 177.300 0.030 0.000 1.237 65 P CA -0.002 63.120 63.100 0.038 0.000 0.793 65 P CB 1.070 32.796 31.700 0.042 0.000 0.977 66 Q N -0.420 119.404 119.800 0.040 0.000 2.139 66 Q HA 0.256 4.596 4.340 -0.001 0.000 0.219 66 Q C -0.083 175.930 176.000 0.023 0.000 0.805 66 Q CA 0.088 55.909 55.803 0.030 0.000 1.024 66 Q CB 0.457 29.219 28.738 0.040 0.000 1.163 66 Q HN 0.487 nan 8.270 nan 0.000 0.485 67 C N -1.754 117.557 119.300 0.019 0.000 3.046 67 C HA 0.534 4.994 4.460 -0.001 0.000 0.388 67 C C 1.786 176.752 174.990 -0.041 0.000 1.041 67 C CA -0.110 58.899 59.018 -0.015 0.000 1.241 67 C CB 1.009 28.780 27.740 0.052 0.000 1.638 67 C HN 0.555 nan 8.230 nan 0.000 0.539 68 G N 2.468 111.171 108.800 -0.162 0.000 2.469 68 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.220 68 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.220 68 G C 0.929 175.783 174.900 -0.077 0.000 1.136 68 G CA 1.520 46.520 45.100 -0.166 0.000 0.759 68 G HN 0.755 nan 8.290 nan 0.000 0.562 69 F N 1.726 121.708 119.950 0.053 0.000 2.134 69 F HA -0.024 4.503 4.527 -0.000 0.000 0.299 69 F C 3.011 178.854 175.800 0.072 0.000 1.097 69 F CA 1.228 59.268 58.000 0.067 0.000 1.264 69 F CB -0.768 38.283 39.000 0.085 0.000 1.001 69 F HN 0.086 nan 8.300 nan 0.000 0.479 70 S N -0.366 115.480 115.700 0.243 0.000 2.387 70 S HA -0.155 4.315 4.470 -0.001 0.000 0.226 70 S C 1.843 176.514 174.600 0.118 0.000 1.026 70 S CA 1.001 59.308 58.200 0.179 0.000 0.972 70 S CB -0.467 62.831 63.200 0.163 0.000 0.814 70 S HN 0.335 nan 8.310 nan 0.000 0.477 71 N N 2.103 120.854 118.700 0.084 0.000 2.166 71 N HA -0.034 4.706 4.740 -0.001 0.000 0.186 71 N C 1.598 177.135 175.510 0.045 0.000 1.019 71 N CA 1.362 54.443 53.050 0.052 0.000 0.856 71 N CB -0.421 38.081 38.487 0.023 0.000 0.993 71 N HN 0.346 nan 8.380 nan 0.000 0.426 72 A N -0.068 122.789 122.820 0.063 0.000 1.877 72 A HA -0.093 4.227 4.320 -0.001 0.000 0.216 72 A C 2.446 180.040 177.584 0.016 0.000 1.186 72 A CA 1.659 53.725 52.037 0.048 0.000 0.620 72 A CB -0.969 18.088 19.000 0.095 0.000 0.822 72 A HN 0.154 nan 8.150 nan 0.000 0.443 73 V N -0.241 119.694 119.914 0.034 0.000 2.287 73 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 73 V C 2.602 178.666 176.094 -0.050 0.000 1.053 73 V CA 2.149 64.439 62.300 -0.016 0.000 1.027 73 V CB -0.838 30.992 31.823 0.012 0.000 0.646 73 V HN 0.390 nan 8.190 nan 0.000 0.447 74 V N -0.398 119.520 119.914 0.006 0.000 2.332 74 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 74 V C 2.555 178.656 176.094 0.011 0.000 1.055 74 V CA 1.850 64.172 62.300 0.036 0.000 1.038 74 V CB -0.709 31.169 31.823 0.092 0.000 0.651 74 V HN 0.539 nan 8.190 nan 0.000 0.450 75 Q N -0.549 119.247 119.800 -0.006 0.000 2.123 75 Q HA -0.007 4.333 4.340 -0.001 0.000 0.199 75 Q C 2.227 178.186 176.000 -0.068 0.000 0.966 75 Q CA 1.448 57.236 55.803 -0.024 0.000 0.845 75 Q CB -0.353 28.370 28.738 -0.025 0.000 0.907 75 Q HN 0.604 nan 8.270 nan 0.000 0.439 76 I N 0.663 121.171 120.570 -0.103 0.000 2.127 76 I HA -0.297 3.872 4.170 -0.001 0.000 0.241 76 I C 2.268 178.382 176.117 -0.005 0.000 1.075 76 I CA 1.108 62.319 61.300 -0.149 0.000 1.334 76 I CB -0.374 37.529 38.000 -0.162 0.000 1.040 76 I HN 0.107 nan 8.210 nan 0.000 0.405 77 L N 0.225 121.410 121.223 -0.065 0.000 2.083 77 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 77 L C 2.739 179.624 176.870 0.025 0.000 1.083 77 L CA 1.238 56.032 54.840 -0.078 0.000 0.752 77 L CB -0.583 41.269 42.059 -0.345 0.000 0.899 77 L HN 0.253 nan 8.230 nan 0.000 0.433 78 R N 0.818 121.335 120.500 0.028 0.000 2.081 78 R HA -0.151 4.189 4.340 -0.001 0.000 0.235 78 R C 2.215 178.527 176.300 0.021 0.000 1.131 78 R CA 1.377 57.504 56.100 0.046 0.000 0.960 78 R CB -0.343 29.981 30.300 0.039 0.000 0.856 78 R HN 0.258 nan 8.270 nan 0.000 0.436 79 L N -0.218 120.993 121.223 -0.020 0.000 2.083 79 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 79 L C 2.187 178.981 176.870 -0.127 0.000 1.083 79 L CA 1.225 56.014 54.840 -0.085 0.000 0.752 79 L CB -0.559 41.406 42.059 -0.157 0.000 0.899 79 L HN 0.414 nan 8.230 nan 0.000 0.433 80 H N -0.157 118.914 119.070 0.002 0.000 2.555 80 H HA 0.047 4.603 4.556 -0.001 0.000 0.269 80 H C 1.446 176.788 175.328 0.024 0.000 0.988 80 H CA 0.839 56.896 56.048 0.015 0.000 1.178 80 H CB 0.210 29.972 29.762 0.000 0.000 1.373 80 H HN 0.470 nan 8.280 nan 0.000 0.588 81 G N 1.201 110.068 108.800 0.111 0.000 2.225 81 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.264 81 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.264 81 G C 0.127 175.093 174.900 0.110 0.000 1.060 81 G CA 0.335 45.492 45.100 0.095 0.000 0.833 81 G HN 0.235 nan 8.290 nan 0.000 0.498 82 V N 1.446 121.430 119.914 0.117 0.000 2.299 82 V HA 0.261 4.381 4.120 -0.001 0.000 0.255 82 V C 1.772 178.003 176.094 0.228 0.000 1.100 82 V CA 0.165 62.539 62.300 0.123 0.000 0.938 82 V CB 0.883 32.727 31.823 0.035 0.000 1.139 82 V HN 0.494 nan 8.190 nan 0.000 0.490 83 R N 2.044 122.647 120.500 0.171 0.000 2.062 83 R HA -0.001 4.338 4.340 -0.001 0.000 0.226 83 R C -0.143 176.206 176.300 0.082 0.000 1.125 83 R CA 0.929 57.106 56.100 0.129 0.000 0.966 83 R CB 0.375 30.710 30.300 0.058 0.000 0.861 83 R HN 0.583 nan 8.270 nan 0.000 0.433 84 D N 0.553 121.005 120.400 0.087 0.000 2.473 84 D HA 0.178 4.817 4.640 -0.001 0.000 0.226 84 D C -1.124 175.225 176.300 0.081 0.000 1.089 84 D CA -0.130 53.868 54.000 -0.003 0.000 0.883 84 D CB 0.526 41.321 40.800 -0.007 0.000 1.029 84 D HN 0.173 nan 8.370 nan 0.000 0.517 85 Y N -0.720 119.540 120.300 -0.065 0.000 2.524 85 Y HA 0.753 5.303 4.550 -0.000 0.000 0.347 85 Y C -0.615 175.196 175.900 -0.149 0.000 1.005 85 Y CA -1.832 56.219 58.100 -0.081 0.000 1.025 85 Y CB 0.954 39.375 38.460 -0.065 0.000 1.275 85 Y HN 0.198 nan 8.280 nan 0.000 0.460 86 A N 2.071 124.833 122.820 -0.097 0.000 2.409 86 A HA 0.761 5.080 4.320 -0.001 0.000 0.262 86 A C -0.290 177.010 177.584 -0.473 0.000 1.113 86 A CA 0.034 51.846 52.037 -0.375 0.000 0.790 86 A CB -0.379 18.437 19.000 -0.308 0.000 1.046 86 A HN 1.383 nan 8.150 nan 0.000 0.496 87 A N 2.375 124.778 122.820 -0.696 0.000 2.343 87 A HA 0.694 5.014 4.320 -0.001 0.000 0.308 87 A C -1.415 175.761 177.584 -0.681 0.000 1.092 87 A CA -0.380 51.372 52.037 -0.475 0.000 0.751 87 A CB 0.657 19.513 19.000 -0.239 0.000 1.203 87 A HN 0.730 nan 8.150 nan 0.000 0.452 88 Y N 1.566 121.764 120.300 -0.170 0.000 2.328 88 Y HA 0.384 4.934 4.550 -0.001 0.000 0.336 88 Y C 0.355 176.286 175.900 0.053 0.000 0.960 88 Y CA -1.061 56.988 58.100 -0.084 0.000 1.134 88 Y CB 1.736 40.109 38.460 -0.144 0.000 1.166 88 Y HN 0.709 nan 8.280 nan 0.000 0.464 89 N N 2.608 121.421 118.700 0.187 0.000 2.415 89 N HA 0.088 4.828 4.740 -0.001 0.000 0.246 89 N C 0.749 176.368 175.510 0.181 0.000 1.078 89 N CA -0.157 52.986 53.050 0.156 0.000 0.942 89 N CB 1.264 39.808 38.487 0.094 0.000 1.140 89 N HN 0.595 nan 8.380 nan 0.000 0.501 90 V N 2.690 122.725 119.914 0.202 0.000 2.970 90 V HA -0.077 4.042 4.120 -0.001 0.000 0.260 90 V C 1.772 177.937 176.094 0.119 0.000 1.100 90 V CA 1.124 63.530 62.300 0.176 0.000 1.122 90 V CB -0.751 31.184 31.823 0.186 0.000 0.721 90 V HN 0.538 nan 8.190 nan 0.000 0.483 91 L N 0.046 121.332 121.223 0.106 0.000 2.362 91 L HA -0.033 4.307 4.340 -0.001 0.000 0.219 91 L C 2.215 179.124 176.870 0.065 0.000 1.134 91 L CA 1.291 56.178 54.840 0.079 0.000 0.807 91 L CB -0.715 41.386 42.059 0.070 0.000 0.927 91 L HN 0.292 nan 8.230 nan 0.000 0.447 92 D N -0.698 119.745 120.400 0.072 0.000 2.249 92 D HA -0.047 4.593 4.640 -0.001 0.000 0.205 92 D C 0.427 176.759 176.300 0.054 0.000 0.962 92 D CA 1.005 55.041 54.000 0.060 0.000 0.860 92 D CB 0.286 41.125 40.800 0.064 0.000 0.955 92 D HN 0.138 nan 8.370 nan 0.000 0.505 93 D N -1.031 119.406 120.400 0.062 0.000 2.402 93 D HA 0.172 4.811 4.640 -0.001 0.000 0.252 93 D C -2.016 174.310 176.300 0.044 0.000 1.294 93 D CA -1.899 52.131 54.000 0.050 0.000 0.948 93 D CB 2.238 43.071 40.800 0.055 0.000 1.202 93 D HN -0.215 nan 8.370 nan 0.000 0.561 94 P HA -0.057 nan 4.420 nan 0.000 0.218 94 P C 0.866 178.176 177.300 0.017 0.000 1.149 94 P CA 0.968 64.084 63.100 0.027 0.000 0.817 94 P CB 0.621 32.333 31.700 0.020 0.000 0.785 95 E N -0.960 119.246 120.200 0.010 0.000 2.112 95 E HA -0.101 4.249 4.350 -0.001 0.000 0.190 95 E C 1.865 178.456 176.600 -0.014 0.000 0.979 95 E CA 0.452 56.850 56.400 -0.003 0.000 0.814 95 E CB -0.585 29.111 29.700 -0.006 0.000 0.762 95 E HN 0.124 nan 8.360 nan 0.000 0.460 96 L N 1.354 122.574 121.223 -0.006 0.000 2.056 96 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 96 L C 2.402 179.256 176.870 -0.026 0.000 1.078 96 L CA 1.618 56.447 54.840 -0.019 0.000 0.749 96 L CB -0.193 41.884 42.059 0.031 0.000 0.901 96 L HN -0.082 nan 8.230 nan 0.000 0.433 97 R N -1.046 119.464 120.500 0.017 0.000 2.094 97 R HA -0.258 4.082 4.340 -0.001 0.000 0.239 97 R C 2.408 178.705 176.300 -0.004 0.000 1.137 97 R CA 2.092 58.207 56.100 0.025 0.000 0.943 97 R CB -0.269 30.061 30.300 0.049 0.000 0.850 97 R HN 0.413 nan 8.270 nan 0.000 0.433 98 Q N -0.548 119.248 119.800 -0.007 0.000 2.083 98 Q HA -0.009 4.331 4.340 -0.001 0.000 0.198 98 Q C 1.872 177.855 176.000 -0.029 0.000 0.969 98 Q CA 1.932 57.727 55.803 -0.012 0.000 0.838 98 Q CB -0.603 28.131 28.738 -0.007 0.000 0.900 98 Q HN 0.470 nan 8.270 nan 0.000 0.436 99 G N 0.625 109.399 108.800 -0.043 0.000 2.469 99 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.219 99 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.219 99 G C 1.380 176.234 174.900 -0.077 0.000 1.150 99 G CA 1.016 46.083 45.100 -0.056 0.000 0.763 99 G HN 0.423 nan 8.290 nan 0.000 0.561 100 I N 0.620 121.094 120.570 -0.160 0.000 2.439 100 I HA 0.046 4.216 4.170 -0.001 0.000 0.251 100 I C 2.574 178.632 176.117 -0.098 0.000 1.139 100 I CA 1.017 62.159 61.300 -0.262 0.000 1.438 100 I CB -0.205 37.398 38.000 -0.662 0.000 1.085 100 I HN 0.089 nan 8.210 nan 0.000 0.427 101 K N 0.189 120.560 120.400 -0.048 0.000 2.057 101 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 101 K C 1.721 178.313 176.600 -0.013 0.000 1.049 101 K CA 1.688 57.973 56.287 -0.004 0.000 0.931 101 K CB -0.274 32.227 32.500 0.002 0.000 0.714 101 K HN 0.292 nan 8.250 nan 0.000 0.440 102 D N 0.131 120.526 120.400 -0.008 0.000 2.097 102 D HA -0.182 4.457 4.640 -0.001 0.000 0.195 102 D C 1.774 178.076 176.300 0.003 0.000 0.989 102 D CA 1.087 55.084 54.000 -0.005 0.000 0.827 102 D CB -0.429 40.373 40.800 0.003 0.000 0.966 102 D HN 0.182 nan 8.370 nan 0.000 0.456 103 Y N 1.685 121.928 120.300 -0.095 0.000 2.145 103 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 103 Y C 2.340 178.185 175.900 -0.092 0.000 1.145 103 Y CA 1.822 59.870 58.100 -0.087 0.000 1.148 103 Y CB -0.156 38.236 38.460 -0.114 0.000 0.981 103 Y HN -0.147 nan 8.280 nan 0.000 0.507 104 S N 0.074 115.729 115.700 -0.075 0.000 2.461 104 S HA -0.099 4.371 4.470 -0.001 0.000 0.228 104 S C 0.802 175.215 174.600 -0.310 0.000 1.005 104 S CA 0.900 58.887 58.200 -0.355 0.000 0.942 104 S CB -0.469 62.359 63.200 -0.620 0.000 0.776 104 S HN 0.650 nan 8.310 nan 0.000 0.514 105 N N -0.017 118.597 118.700 -0.143 0.000 2.725 105 N HA -0.163 4.577 4.740 -0.001 0.000 0.249 105 N C -0.986 174.540 175.510 0.026 0.000 1.103 105 N CA 0.590 53.602 53.050 -0.063 0.000 0.707 105 N CB -1.303 37.146 38.487 -0.064 0.000 1.043 105 N HN 0.680 nan 8.380 nan 0.000 0.553 106 W N 0.446 121.605 121.300 -0.234 0.000 2.739 106 W HA 0.458 5.117 4.660 -0.001 0.000 0.331 106 W C -2.203 174.260 176.519 -0.093 0.000 1.049 106 W CA -1.674 55.570 57.345 -0.167 0.000 1.234 106 W CB 1.721 30.992 29.460 -0.315 0.000 1.404 106 W HN -0.053 nan 8.180 nan 0.000 0.477 107 P HA 0.011 nan 4.420 nan 0.000 0.240 107 P C 0.546 177.781 177.300 -0.109 0.000 1.190 107 P CA 0.940 63.918 63.100 -0.204 0.000 0.781 107 P CB 0.686 32.228 31.700 -0.263 0.000 0.931 108 T N -2.509 111.995 114.554 -0.083 0.000 2.888 108 T HA 0.617 4.966 4.350 -0.001 0.000 0.288 108 T C -0.441 174.435 174.700 0.293 0.000 1.063 108 T CA -0.906 61.232 62.100 0.063 0.000 1.010 108 T CB 1.554 70.391 68.868 -0.052 0.000 1.214 108 T HN -0.260 nan 8.240 nan 0.000 0.533 109 I N 2.240 122.952 120.570 0.236 0.000 2.474 109 I HA 0.487 4.657 4.170 -0.001 0.000 0.294 109 I C -2.298 173.980 176.117 0.270 0.000 1.005 109 I CA -2.584 58.884 61.300 0.280 0.000 1.113 109 I CB 1.599 39.741 38.000 0.237 0.000 1.289 109 I HN 0.583 nan 8.210 nan 0.000 0.436 110 P HA 0.360 nan 4.420 nan 0.000 0.279 110 P C -1.293 176.199 177.300 0.320 0.000 1.252 110 P CA -0.577 62.697 63.100 0.290 0.000 0.811 110 P CB 1.256 33.092 31.700 0.227 0.000 1.035 111 Q N 0.077 120.102 119.800 0.376 0.000 2.337 111 Q HA 0.529 4.869 4.340 -0.001 0.000 0.270 111 Q C -1.103 175.126 176.000 0.382 0.000 1.043 111 Q CA -1.006 55.028 55.803 0.384 0.000 0.794 111 Q CB 2.504 31.561 28.738 0.532 0.000 1.281 111 Q HN 0.172 nan 8.270 nan 0.000 0.446 112 V N 2.824 122.788 119.914 0.084 0.000 2.459 112 V HA 0.439 4.558 4.120 -0.001 0.000 0.295 112 V C -1.248 174.803 176.094 -0.073 0.000 1.029 112 V CA -0.663 61.651 62.300 0.023 0.000 0.874 112 V CB 0.918 32.651 31.823 -0.151 0.000 0.985 112 V HN 0.645 nan 8.190 nan 0.000 0.438 113 Y N 4.574 124.913 120.300 0.064 0.000 2.376 113 Y HA 0.696 5.246 4.550 -0.000 0.000 0.340 113 Y C -0.246 175.669 175.900 0.025 0.000 0.965 113 Y CA -0.649 57.506 58.100 0.092 0.000 1.078 113 Y CB 1.999 40.599 38.460 0.232 0.000 1.193 113 Y HN 0.422 nan 8.280 nan 0.000 0.452 114 L N 3.272 124.561 121.223 0.109 0.000 2.356 114 L HA 0.359 4.698 4.340 -0.001 0.000 0.277 114 L C 0.096 177.022 176.870 0.092 0.000 0.996 114 L CA -0.951 53.925 54.840 0.060 0.000 0.822 114 L CB 1.540 43.583 42.059 -0.027 0.000 1.256 114 L HN 0.788 nan 8.230 nan 0.000 0.413 115 N N 2.567 121.324 118.700 0.094 0.000 2.725 115 N HA -0.208 4.532 4.740 -0.001 0.000 0.249 115 N C 0.848 176.439 175.510 0.136 0.000 1.103 115 N CA 1.368 54.472 53.050 0.091 0.000 0.707 115 N CB -0.659 37.863 38.487 0.058 0.000 1.043 115 N HN 1.103 nan 8.380 nan 0.000 0.553 116 G N -1.120 107.803 108.800 0.205 0.000 2.184 116 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.264 116 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.264 116 G C -0.210 174.942 174.900 0.419 0.000 0.975 116 G CA 0.710 45.971 45.100 0.269 0.000 0.642 116 G HN 0.842 nan 8.290 nan 0.000 0.536 117 E N -0.252 120.150 120.200 0.337 0.000 2.179 117 E HA 0.582 4.931 4.350 -0.001 0.000 0.275 117 E C -0.332 176.285 176.600 0.029 0.000 0.945 117 E CA -1.264 55.271 56.400 0.226 0.000 0.792 117 E CB 0.609 30.361 29.700 0.086 0.000 1.125 117 E HN 0.159 nan 8.360 nan 0.000 0.397 118 F N 4.883 124.598 119.950 -0.391 0.000 2.538 118 F HA 0.077 4.603 4.527 -0.001 0.000 0.371 118 F C 0.133 175.618 175.800 -0.525 0.000 1.087 118 F CA 0.143 57.581 58.000 -0.937 0.000 1.250 118 F CB 0.939 39.487 39.000 -0.752 0.000 1.110 118 F HN 0.351 nan 8.300 nan 0.000 0.570 119 V N 4.492 123.658 119.914 -1.248 0.000 2.806 119 V HA 0.520 4.640 4.120 -0.001 0.000 0.239 119 V C 1.056 176.422 176.094 -1.214 0.000 1.113 119 V CA 0.834 62.601 62.300 -0.888 0.000 1.137 119 V CB -0.127 31.376 31.823 -0.533 0.000 0.865 119 V HN 1.127 nan 8.190 nan 0.000 0.482 120 G N -1.204 106.592 108.800 -1.673 0.000 2.356 120 G HA2 0.416 4.376 3.960 -0.001 0.000 0.266 120 G HA3 0.416 4.376 3.960 -0.001 0.000 0.266 120 G C -0.206 174.162 174.900 -0.886 0.000 1.312 120 G CA -0.079 44.067 45.100 -1.590 0.000 0.922 120 G HN 0.575 nan 8.290 nan 0.000 0.480 121 G N -1.620 106.958 108.800 -0.371 0.000 2.641 121 G HA2 0.512 4.471 3.960 -0.001 0.000 0.239 121 G HA3 0.512 4.471 3.960 -0.001 0.000 0.239 121 G C 1.694 176.606 174.900 0.020 0.000 1.402 121 G CA 1.199 46.328 45.100 0.047 0.000 1.046 121 G HN 1.871 nan 8.290 nan 0.000 0.565 122 C N -1.231 118.120 119.300 0.085 0.000 2.457 122 C HA 0.050 4.509 4.460 -0.001 0.000 0.278 122 C C 2.128 177.153 174.990 0.059 0.000 1.309 122 C CA 1.285 60.347 59.018 0.074 0.000 1.735 122 C CB -0.890 26.939 27.740 0.149 0.000 1.992 122 C HN 0.512 nan 8.230 nan 0.000 0.493 123 D N 1.674 122.113 120.400 0.066 0.000 2.092 123 D HA -0.101 4.538 4.640 -0.001 0.000 0.193 123 D C 2.076 178.399 176.300 0.038 0.000 0.994 123 D CA 1.545 55.581 54.000 0.060 0.000 0.828 123 D CB -0.442 40.395 40.800 0.061 0.000 0.963 123 D HN 0.575 nan 8.370 nan 0.000 0.450 124 I N 0.137 120.717 120.570 0.018 0.000 2.179 124 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 124 I C 2.362 178.444 176.117 -0.059 0.000 1.088 124 I CA 0.436 61.711 61.300 -0.040 0.000 1.357 124 I CB -0.092 37.834 38.000 -0.123 0.000 1.051 124 I HN -0.004 nan 8.210 nan 0.000 0.409 125 L N 0.364 121.544 121.223 -0.071 0.000 2.042 125 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 125 L C 2.248 179.121 176.870 0.006 0.000 1.076 125 L CA 1.680 56.480 54.840 -0.066 0.000 0.749 125 L CB -0.560 41.449 42.059 -0.084 0.000 0.893 125 L HN 0.165 nan 8.230 nan 0.000 0.432 126 L N -0.612 120.632 121.223 0.036 0.000 2.046 126 L HA -0.233 4.107 4.340 -0.001 0.000 0.208 126 L C 2.563 179.498 176.870 0.107 0.000 1.077 126 L CA 2.133 57.030 54.840 0.095 0.000 0.747 126 L CB -0.868 41.242 42.059 0.085 0.000 0.896 126 L HN 0.583 nan 8.230 nan 0.000 0.432 127 Q N -0.936 118.896 119.800 0.053 0.000 2.050 127 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 127 Q C 2.174 178.187 176.000 0.022 0.000 0.980 127 Q CA 2.289 58.111 55.803 0.032 0.000 0.840 127 Q CB -0.228 28.517 28.738 0.012 0.000 0.898 127 Q HN 0.565 nan 8.270 nan 0.000 0.424 128 M N -0.547 119.059 119.600 0.009 0.000 2.213 128 M HA -0.178 4.301 4.480 -0.001 0.000 0.263 128 M C 2.065 178.389 176.300 0.040 0.000 1.062 128 M CA 1.711 57.006 55.300 -0.008 0.000 1.105 128 M CB -0.327 32.240 32.600 -0.055 0.000 1.385 128 M HN 0.393 nan 8.290 nan 0.000 0.417 129 H N 0.360 119.431 119.070 0.000 0.000 2.357 129 H HA -0.088 4.468 4.556 -0.001 0.000 0.301 129 H C 1.875 177.240 175.328 0.062 0.000 1.082 129 H CA 1.863 57.959 56.048 0.080 0.000 1.342 129 H CB 0.073 29.903 29.762 0.113 0.000 1.389 129 H HN 0.394 nan 8.280 nan 0.000 0.511 130 Q N -0.417 119.349 119.800 -0.057 0.000 2.245 130 Q HA -0.070 4.269 4.340 -0.001 0.000 0.201 130 Q C 1.235 177.183 176.000 -0.086 0.000 0.955 130 Q CA 1.218 56.953 55.803 -0.114 0.000 0.870 130 Q CB 0.154 28.881 28.738 -0.017 0.000 0.945 130 Q HN 0.666 nan 8.270 nan 0.000 0.461 131 N N -1.429 117.240 118.700 -0.051 0.000 2.236 131 N HA 0.089 4.828 4.740 -0.001 0.000 0.196 131 N C 0.933 176.418 175.510 -0.042 0.000 1.114 131 N CA 0.855 53.881 53.050 -0.041 0.000 0.859 131 N CB 0.892 39.363 38.487 -0.027 0.000 0.982 131 N HN 0.183 nan 8.380 nan 0.000 0.493 132 G N 0.258 109.031 108.800 -0.046 0.000 2.217 132 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.246 132 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.246 132 G C 0.576 175.458 174.900 -0.031 0.000 0.990 132 G CA 0.356 45.436 45.100 -0.034 0.000 0.627 132 G HN 0.349 nan 8.290 nan 0.000 0.522 133 D N -0.015 120.362 120.400 -0.037 0.000 2.218 133 D HA -0.003 4.636 4.640 -0.001 0.000 0.204 133 D C 2.379 178.638 176.300 -0.068 0.000 0.976 133 D CA 1.198 55.169 54.000 -0.048 0.000 0.853 133 D CB -0.061 40.709 40.800 -0.049 0.000 0.939 133 D HN 0.458 nan 8.370 nan 0.000 0.481 134 L N 0.282 121.458 121.223 -0.078 0.000 2.072 134 L HA -0.081 4.259 4.340 -0.001 0.000 0.205 134 L C 2.131 178.904 176.870 -0.163 0.000 1.079 134 L CA 1.106 55.855 54.840 -0.152 0.000 0.752 134 L CB -0.388 41.535 42.059 -0.226 0.000 0.906 134 L HN -0.149 nan 8.230 nan 0.000 0.436 135 V N -0.031 119.834 119.914 -0.081 0.000 2.332 135 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 135 V C 2.693 178.754 176.094 -0.055 0.000 1.055 135 V CA 1.830 64.107 62.300 -0.037 0.000 1.038 135 V CB -0.713 31.121 31.823 0.019 0.000 0.651 135 V HN 0.443 nan 8.190 nan 0.000 0.450 136 E N -0.133 120.037 120.200 -0.050 0.000 2.028 136 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 136 E C 2.328 178.900 176.600 -0.046 0.000 0.988 136 E CA 1.041 57.416 56.400 -0.043 0.000 0.799 136 E CB -0.424 29.254 29.700 -0.036 0.000 0.755 136 E HN 0.569 nan 8.360 nan 0.000 0.447 137 E N 0.784 120.948 120.200 -0.060 0.000 2.085 137 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 137 E C 2.426 178.993 176.600 -0.054 0.000 0.994 137 E CA 0.538 56.903 56.400 -0.059 0.000 0.801 137 E CB -0.365 29.288 29.700 -0.078 0.000 0.743 137 E HN 0.277 nan 8.360 nan 0.000 0.453 138 L N 0.733 121.913 121.223 -0.071 0.000 2.046 138 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 138 L C 2.726 179.582 176.870 -0.023 0.000 1.077 138 L CA 1.244 56.051 54.840 -0.056 0.000 0.747 138 L CB -0.387 41.623 42.059 -0.081 0.000 0.896 138 L HN 0.108 nan 8.230 nan 0.000 0.432 139 K N 0.852 121.236 120.400 -0.026 0.000 2.002 139 K HA -0.213 4.106 4.320 -0.001 0.000 0.209 139 K C 2.041 178.643 176.600 0.004 0.000 1.048 139 K CA 1.526 57.808 56.287 -0.008 0.000 0.930 139 K CB 0.019 32.506 32.500 -0.022 0.000 0.714 139 K HN 0.212 nan 8.250 nan 0.000 0.438 140 K N 0.381 120.778 120.400 -0.006 0.000 2.281 140 K HA -0.118 4.201 4.320 -0.001 0.000 0.203 140 K C 1.525 178.128 176.600 0.005 0.000 1.046 140 K CA 0.915 57.202 56.287 -0.001 0.000 0.938 140 K CB -0.043 32.453 32.500 -0.007 0.000 0.737 140 K HN 0.247 nan 8.250 nan 0.000 0.458 141 L N -0.015 121.211 121.223 0.005 0.000 2.685 141 L HA 0.175 4.515 4.340 -0.001 0.000 0.233 141 L C 0.820 177.703 176.870 0.022 0.000 1.173 141 L CA -0.108 54.740 54.840 0.013 0.000 0.961 141 L CB 0.264 42.328 42.059 0.009 0.000 1.217 141 L HN 0.335 nan 8.230 nan 0.000 0.478 142 G N 1.012 109.829 108.800 0.027 0.000 2.153 142 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.252 142 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.252 142 G C 0.115 175.048 174.900 0.054 0.000 0.994 142 G CA 0.020 45.144 45.100 0.040 0.000 0.698 142 G HN 0.338 nan 8.290 nan 0.000 0.521 143 I N 0.196 120.796 120.570 0.051 0.000 2.336 143 I HA 0.343 4.513 4.170 -0.001 0.000 0.292 143 I C 0.384 176.560 176.117 0.097 0.000 0.991 143 I CA -0.991 60.349 61.300 0.068 0.000 1.227 143 I CB 1.335 39.358 38.000 0.038 0.000 1.366 143 I HN 0.235 nan 8.210 nan 0.000 0.466 144 H N 5.551 124.637 119.070 0.028 0.000 2.724 144 H HA 0.246 4.802 4.556 -0.000 0.000 0.278 144 H C 0.205 175.566 175.328 0.054 0.000 1.159 144 H CA -0.249 55.819 56.048 0.035 0.000 1.254 144 H CB 0.822 30.600 29.762 0.027 0.000 1.412 144 H HN 0.604 nan 8.280 nan 0.000 0.488 145 S N 3.537 119.208 115.700 -0.047 0.000 2.558 145 S HA 0.035 4.505 4.470 -0.001 0.000 0.293 145 S C 1.512 176.130 174.600 0.029 0.000 1.292 145 S CA -0.006 58.232 58.200 0.063 0.000 1.063 145 S CB 0.337 63.642 63.200 0.175 0.000 0.831 145 S HN 0.845 nan 8.310 nan 0.000 0.499 146 A N 4.970 127.842 122.820 0.087 0.000 2.216 146 A HA 0.140 4.460 4.320 -0.001 0.000 0.214 146 A C 1.771 179.357 177.584 0.003 0.000 1.160 146 A CA 0.659 52.737 52.037 0.068 0.000 0.725 146 A CB -0.452 18.579 19.000 0.052 0.000 0.784 146 A HN 0.874 nan 8.150 nan 0.000 0.472 147 L N -1.051 120.147 121.223 -0.043 0.000 2.509 147 L HA 0.084 4.424 4.340 -0.001 0.000 0.222 147 L C 2.059 178.899 176.870 -0.050 0.000 1.123 147 L CA 0.132 54.929 54.840 -0.071 0.000 0.856 147 L CB -0.236 41.734 42.059 -0.149 0.000 0.985 147 L HN 0.390 nan 8.230 nan 0.000 0.456 148 L N 0.726 121.902 121.223 -0.079 0.000 2.056 148 L HA -0.084 4.256 4.340 -0.001 0.000 0.207 148 L C 1.082 177.939 176.870 -0.022 0.000 1.078 148 L CA 1.353 56.131 54.840 -0.104 0.000 0.749 148 L CB -0.812 41.059 42.059 -0.313 0.000 0.901 148 L HN 0.540 nan 8.230 nan 0.000 0.433 149 D N 0.000 120.423 120.400 0.039 0.000 6.856 149 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 149 D CA 0.000 54.053 54.000 0.089 0.000 0.868 149 D CB 0.000 40.825 40.800 0.042 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683