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 2rfj_1_B DATA FIRST_RESID 20 DATA SEQUENCE MNXXXXXXXT NQLQYLQKVV LKDLWKHSFS WPFQRPVXXX KLQLPDYYTI DATA SEQUENCE IKNPMDLNTI KKRLENKYYA KASECIEDFN TMFSNCYLYN KPGDDIVLMA DATA SEQUENCE QALEKLFMQK LSQMPQ 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 20 M HA 0.000 nan 4.480 nan 0.000 0.227 20 M C 0.000 176.294 176.300 -0.010 0.000 1.140 20 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 20 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 30 N N 1.650 120.379 118.700 0.048 0.000 2.142 30 N HA -0.011 4.728 4.740 -0.001 0.000 0.186 30 N C 2.064 177.619 175.510 0.074 0.000 1.023 30 N CA 1.421 54.503 53.050 0.054 0.000 0.852 30 N CB -0.137 38.368 38.487 0.029 0.000 0.998 30 N HN 0.665 nan 8.380 nan 0.000 0.424 31 Q N 0.280 120.111 119.800 0.052 0.000 2.050 31 Q HA -0.027 4.312 4.340 -0.001 0.000 0.202 31 Q C 2.100 178.170 176.000 0.116 0.000 0.980 31 Q CA 0.887 56.723 55.803 0.055 0.000 0.840 31 Q CB -0.178 28.573 28.738 0.021 0.000 0.898 31 Q HN 0.373 nan 8.270 nan 0.000 0.424 32 L N 0.089 121.379 121.223 0.110 0.000 2.093 32 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 32 L C 2.732 179.688 176.870 0.144 0.000 1.085 32 L CA 1.116 56.038 54.840 0.137 0.000 0.755 32 L CB -0.455 41.690 42.059 0.144 0.000 0.904 32 L HN 0.210 nan 8.230 nan 0.000 0.435 33 Q N -0.740 119.136 119.800 0.127 0.000 2.119 33 Q HA -0.263 4.077 4.340 -0.001 0.000 0.201 33 Q C 2.096 178.172 176.000 0.127 0.000 0.972 33 Q CA 1.747 57.615 55.803 0.108 0.000 0.847 33 Q CB -0.634 28.157 28.738 0.088 0.000 0.903 33 Q HN 0.706 nan 8.270 nan 0.000 0.433 34 Y N 0.339 120.660 120.300 0.034 0.000 2.242 34 Y HA -0.059 4.490 4.550 -0.001 0.000 0.291 34 Y C 1.929 177.853 175.900 0.040 0.000 1.137 34 Y CA 1.864 59.979 58.100 0.024 0.000 1.181 34 Y CB -0.041 38.421 38.460 0.004 0.000 0.989 34 Y HN 0.239 nan 8.280 nan 0.000 0.527 35 L N -0.101 121.257 121.223 0.225 0.000 2.056 35 L HA -0.242 4.097 4.340 -0.001 0.000 0.207 35 L C 2.599 179.555 176.870 0.144 0.000 1.078 35 L CA 1.783 56.737 54.840 0.189 0.000 0.749 35 L CB -0.685 41.515 42.059 0.235 0.000 0.901 35 L HN 0.307 nan 8.230 nan 0.000 0.433 36 Q N 0.614 120.487 119.800 0.121 0.000 1.990 36 Q HA -0.223 4.116 4.340 -0.001 0.000 0.200 36 Q C 2.499 178.508 176.000 0.015 0.000 0.980 36 Q CA 2.441 58.293 55.803 0.083 0.000 0.832 36 Q CB 0.009 28.790 28.738 0.072 0.000 0.897 36 Q HN 0.417 nan 8.270 nan 0.000 0.427 37 K N -0.695 119.692 120.400 -0.022 0.000 2.305 37 K HA 0.046 4.365 4.320 -0.001 0.000 0.199 37 K C 1.521 178.046 176.600 -0.125 0.000 1.047 37 K CA 1.241 57.494 56.287 -0.058 0.000 0.976 37 K CB 0.151 32.628 32.500 -0.038 0.000 0.765 37 K HN 0.193 nan 8.250 nan 0.000 0.474 38 V N -0.999 118.763 119.914 -0.254 0.000 3.090 38 V HA 0.012 4.131 4.120 -0.001 0.000 0.237 38 V C 2.175 178.125 176.094 -0.239 0.000 1.209 38 V CA 0.552 62.634 62.300 -0.364 0.000 1.209 38 V CB 1.138 32.452 31.823 -0.848 0.000 0.971 38 V HN 0.241 nan 8.190 nan 0.000 0.477 39 V N 0.123 119.915 119.914 -0.203 0.000 2.300 39 V HA -0.079 4.040 4.120 -0.001 0.000 0.241 39 V C 2.297 178.474 176.094 0.138 0.000 1.034 39 V CA 1.797 64.076 62.300 -0.034 0.000 1.021 39 V CB -0.353 31.459 31.823 -0.018 0.000 0.662 39 V HN 0.480 nan 8.190 nan 0.000 0.458 40 L N 1.232 122.588 121.223 0.222 0.000 2.046 40 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 40 L C 2.620 179.655 176.870 0.276 0.000 1.077 40 L CA 2.596 57.642 54.840 0.343 0.000 0.747 40 L CB -0.829 41.409 42.059 0.298 0.000 0.896 40 L HN 0.294 nan 8.230 nan 0.000 0.432 41 K N -0.695 119.791 120.400 0.142 0.000 2.063 41 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 41 K C 1.754 178.473 176.600 0.199 0.000 1.048 41 K CA 1.972 58.334 56.287 0.124 0.000 0.928 41 K CB -0.844 31.674 32.500 0.030 0.000 0.713 41 K HN 0.642 nan 8.250 nan 0.000 0.442 42 D N -0.394 120.101 120.400 0.158 0.000 2.289 42 D HA 0.086 4.725 4.640 -0.001 0.000 0.207 42 D C 1.755 178.198 176.300 0.238 0.000 0.966 42 D CA 0.643 54.740 54.000 0.162 0.000 0.868 42 D CB -0.063 40.795 40.800 0.097 0.000 0.943 42 D HN 0.209 nan 8.370 nan 0.000 0.514 43 L N -0.170 121.217 121.223 0.275 0.000 2.131 43 L HA -0.009 4.331 4.340 -0.001 0.000 0.206 43 L C 2.093 179.162 176.870 0.332 0.000 1.087 43 L CA 0.863 55.879 54.840 0.293 0.000 0.767 43 L CB -0.419 41.824 42.059 0.306 0.000 0.917 43 L HN 0.224 nan 8.230 nan 0.000 0.441 44 W N 0.850 122.253 121.300 0.172 0.000 2.381 44 W HA -0.179 4.481 4.660 -0.001 0.000 0.301 44 W C 1.939 178.553 176.519 0.159 0.000 1.205 44 W CA 1.334 58.772 57.345 0.156 0.000 1.285 44 W CB 0.095 29.626 29.460 0.118 0.000 1.133 44 W HN 0.131 nan 8.180 nan 0.000 0.521 45 K N -0.727 119.898 120.400 0.375 0.000 2.418 45 K HA -0.100 4.220 4.320 -0.001 0.000 0.195 45 K C 0.889 177.590 176.600 0.168 0.000 1.035 45 K CA 0.070 56.503 56.287 0.243 0.000 1.003 45 K CB -0.410 32.210 32.500 0.200 0.000 0.793 45 K HN -0.068 nan 8.250 nan 0.000 0.494 46 H N 0.829 119.961 119.070 0.105 0.000 3.001 46 H HA -0.014 4.542 4.556 -0.001 0.000 0.334 46 H C 0.752 176.100 175.328 0.035 0.000 1.034 46 H CA 0.489 56.571 56.048 0.057 0.000 1.420 46 H CB 1.118 30.938 29.762 0.096 0.000 1.405 46 H HN 0.003 nan 8.280 nan 0.000 0.593 47 S N 3.922 119.516 115.700 -0.177 0.000 2.392 47 S HA -0.197 4.273 4.470 -0.001 0.000 0.232 47 S C 1.164 175.937 174.600 0.288 0.000 1.041 47 S CA 1.293 59.430 58.200 -0.104 0.000 1.026 47 S CB -0.104 62.781 63.200 -0.525 0.000 0.845 47 S HN 0.505 nan 8.310 nan 0.000 0.465 48 F N 1.395 121.688 119.950 0.571 0.000 2.645 48 F HA 0.265 4.792 4.527 -0.001 0.000 0.300 48 F C 2.008 177.893 175.800 0.142 0.000 1.115 48 F CA -0.784 57.402 58.000 0.310 0.000 1.355 48 F CB -0.993 38.171 39.000 0.274 0.000 1.026 48 F HN 0.176 nan 8.300 nan 0.000 0.536 49 S N -0.015 115.895 115.700 0.350 0.000 2.489 49 S HA -0.129 4.340 4.470 -0.001 0.000 0.228 49 S C 1.913 176.539 174.600 0.044 0.000 0.995 49 S CA 0.189 58.519 58.200 0.215 0.000 0.934 49 S CB -0.961 62.295 63.200 0.092 0.000 0.771 49 S HN 0.639 nan 8.310 nan 0.000 0.522 50 W N 2.166 123.473 121.300 0.012 0.000 2.374 50 W HA 0.105 4.764 4.660 -0.001 0.000 0.288 50 W C -1.848 174.540 176.519 -0.218 0.000 1.218 50 W CA 0.841 58.122 57.345 -0.106 0.000 1.245 50 W CB -2.359 27.070 29.460 -0.053 0.000 1.126 50 W HN 0.311 nan 8.180 nan 0.000 0.545 51 P HA -0.084 nan 4.420 nan 0.000 0.234 51 P C 0.491 177.104 177.300 -1.145 0.000 1.167 51 P CA 1.284 63.657 63.100 -1.211 0.000 0.763 51 P CB -0.573 30.111 31.700 -1.694 0.000 0.835 52 F N -1.452 118.339 119.950 -0.265 0.000 2.654 52 F HA 0.305 4.831 4.527 -0.001 0.000 0.303 52 F C 0.906 176.579 175.800 -0.211 0.000 1.099 52 F CA -0.274 57.585 58.000 -0.236 0.000 1.270 52 F CB -0.113 38.742 39.000 -0.242 0.000 1.024 52 F HN -0.161 nan 8.300 nan 0.000 0.548 53 Q N 0.591 120.308 119.800 -0.137 0.000 2.348 53 Q HA 0.652 4.992 4.340 -0.001 0.000 0.271 53 Q C -0.367 175.594 176.000 -0.064 0.000 1.067 53 Q CA -1.104 54.613 55.803 -0.145 0.000 0.839 53 Q CB 2.421 30.993 28.738 -0.278 0.000 1.354 53 Q HN -0.059 nan 8.270 nan 0.000 0.447 54 R N 1.573 122.060 120.500 -0.021 0.000 2.686 54 R HA 0.533 4.872 4.340 -0.001 0.000 0.286 54 R C -2.448 173.880 176.300 0.047 0.000 0.969 54 R CA -1.962 54.147 56.100 0.014 0.000 0.898 54 R CB 0.982 31.284 30.300 0.003 0.000 1.183 54 R HN 0.581 nan 8.270 nan 0.000 0.456 55 P HA 0.234 nan 4.420 nan 0.000 0.274 55 P C 0.148 177.499 177.300 0.085 0.000 1.256 55 P CA -0.397 62.745 63.100 0.070 0.000 0.795 55 P CB 0.451 32.191 31.700 0.067 0.000 1.038 61 L N 2.507 123.704 121.223 -0.043 0.000 2.319 61 L HA 0.324 4.663 4.340 -0.001 0.000 0.280 61 L C -0.081 176.804 176.870 0.025 0.000 1.099 61 L CA 0.436 55.288 54.840 0.021 0.000 0.828 61 L CB 0.914 43.010 42.059 0.062 0.000 1.150 61 L HN 0.337 nan 8.230 nan 0.000 0.442 62 Q N 3.138 122.975 119.800 0.061 0.000 2.312 62 Q HA 0.138 4.478 4.340 -0.001 0.000 0.236 62 Q C 0.926 176.992 176.000 0.111 0.000 0.965 62 Q CA -0.541 55.299 55.803 0.061 0.000 0.894 62 Q CB 1.080 29.852 28.738 0.056 0.000 1.225 62 Q HN 0.551 nan 8.270 nan 0.000 0.478 63 L N 2.829 124.111 121.223 0.099 0.000 2.017 63 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 63 L C -0.751 176.233 176.870 0.190 0.000 1.073 63 L CA 2.081 57.015 54.840 0.156 0.000 0.745 63 L CB -1.771 40.347 42.059 0.099 0.000 0.894 63 L HN 0.589 nan 8.230 nan 0.000 0.432 64 P HA -0.168 nan 4.420 nan 0.000 0.216 64 P C 1.012 178.404 177.300 0.154 0.000 1.153 64 P CA 1.591 64.769 63.100 0.131 0.000 0.858 64 P CB -0.045 31.707 31.700 0.086 0.000 0.789 65 D N -2.293 118.190 120.400 0.139 0.000 2.194 65 D HA -0.134 4.505 4.640 -0.001 0.000 0.204 65 D C 1.930 178.314 176.300 0.139 0.000 0.964 65 D CA 0.808 54.877 54.000 0.116 0.000 0.846 65 D CB -0.574 40.298 40.800 0.121 0.000 0.962 65 D HN 0.168 nan 8.370 nan 0.000 0.490 66 Y N 0.991 121.331 120.300 0.065 0.000 2.181 66 Y HA -0.312 4.238 4.550 -0.001 0.000 0.288 66 Y C 2.250 178.174 175.900 0.040 0.000 1.146 66 Y CA 1.308 59.440 58.100 0.053 0.000 1.164 66 Y CB -0.625 37.872 38.460 0.063 0.000 0.982 66 Y HN -0.062 nan 8.280 nan 0.000 0.515 67 Y N 0.674 120.933 120.300 -0.067 0.000 2.145 67 Y HA -0.244 4.306 4.550 -0.001 0.000 0.286 67 Y C 2.511 178.321 175.900 -0.150 0.000 1.145 67 Y CA 2.411 60.422 58.100 -0.148 0.000 1.148 67 Y CB -0.862 37.569 38.460 -0.048 0.000 0.981 67 Y HN 0.115 nan 8.280 nan 0.000 0.507 68 T N 1.189 115.648 114.554 -0.158 0.000 2.685 68 T HA -0.263 4.086 4.350 -0.001 0.000 0.268 68 T C 1.941 176.470 174.700 -0.285 0.000 1.034 68 T CA 2.215 64.198 62.100 -0.194 0.000 1.149 68 T CB -0.517 68.311 68.868 -0.065 0.000 0.860 68 T HN 0.355 nan 8.240 nan 0.000 0.449 69 I N 1.112 121.505 120.570 -0.295 0.000 2.133 69 I HA -0.103 4.066 4.170 -0.001 0.000 0.238 69 I C 2.335 178.220 176.117 -0.386 0.000 1.074 69 I CA 1.387 62.480 61.300 -0.344 0.000 1.342 69 I CB -0.395 37.439 38.000 -0.277 0.000 1.053 69 I HN 0.300 nan 8.210 nan 0.000 0.404 70 I N -0.244 120.028 120.570 -0.497 0.000 3.111 70 I HA -0.141 4.028 4.170 -0.001 0.000 0.272 70 I C 2.253 178.114 176.117 -0.426 0.000 1.268 70 I CA 0.916 61.944 61.300 -0.453 0.000 1.467 70 I CB -0.559 37.114 38.000 -0.544 0.000 1.087 70 I HN 0.220 nan 8.210 nan 0.000 0.467 71 K N 1.085 121.139 120.400 -0.577 0.000 2.365 71 K HA -0.072 4.248 4.320 -0.001 0.000 0.199 71 K C 0.768 177.181 176.600 -0.312 0.000 1.045 71 K CA 0.485 56.445 56.287 -0.545 0.000 0.962 71 K CB -0.379 31.625 32.500 -0.826 0.000 0.759 71 K HN 0.256 nan 8.250 nan 0.000 0.469 72 N N 2.546 121.096 118.700 -0.250 0.000 2.405 72 N HA 0.069 4.809 4.740 -0.001 0.000 0.260 72 N C -1.746 173.677 175.510 -0.146 0.000 1.152 72 N CA -2.028 50.929 53.050 -0.153 0.000 0.948 72 N CB 1.393 39.814 38.487 -0.109 0.000 1.111 72 N HN 0.045 nan 8.380 nan 0.000 0.485 73 P HA -0.032 nan 4.420 nan 0.000 0.233 73 P C 0.174 177.411 177.300 -0.106 0.000 1.167 73 P CA 0.538 63.573 63.100 -0.109 0.000 0.770 73 P CB 0.312 31.959 31.700 -0.089 0.000 0.837 74 M N 1.729 121.260 119.600 -0.115 0.000 2.336 74 M HA 0.409 4.889 4.480 -0.001 0.000 0.342 74 M C -1.247 174.967 176.300 -0.142 0.000 1.128 74 M CA -0.993 54.223 55.300 -0.140 0.000 1.016 74 M CB 1.136 33.635 32.600 -0.169 0.000 1.665 74 M HN -0.219 nan 8.290 nan 0.000 0.445 75 D N 2.222 122.537 120.400 -0.142 0.000 2.583 75 D HA 0.302 4.941 4.640 -0.001 0.000 0.248 75 D C -0.079 176.152 176.300 -0.115 0.000 1.209 75 D CA -0.716 53.222 54.000 -0.103 0.000 0.848 75 D CB 0.576 41.336 40.800 -0.067 0.000 1.431 75 D HN 0.566 nan 8.370 nan 0.000 0.436 76 L N 0.093 121.285 121.223 -0.052 0.000 2.201 76 L HA -0.058 4.282 4.340 -0.001 0.000 0.212 76 L C 1.325 178.333 176.870 0.230 0.000 1.105 76 L CA 0.979 55.847 54.840 0.046 0.000 0.775 76 L CB -0.674 41.468 42.059 0.139 0.000 0.913 76 L HN 0.396 nan 8.230 nan 0.000 0.440 77 N N -0.656 118.167 118.700 0.204 0.000 2.142 77 N HA -0.147 4.593 4.740 -0.001 0.000 0.186 77 N C 1.755 177.308 175.510 0.071 0.000 1.023 77 N CA 1.761 54.957 53.050 0.244 0.000 0.852 77 N CB -0.446 38.149 38.487 0.180 0.000 0.998 77 N HN 0.159 nan 8.380 nan 0.000 0.424 78 T N 1.154 115.699 114.554 -0.015 0.000 2.665 78 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 78 T C 1.929 176.560 174.700 -0.114 0.000 1.035 78 T CA 0.981 63.023 62.100 -0.096 0.000 1.151 78 T CB -0.393 68.393 68.868 -0.137 0.000 0.862 78 T HN 0.177 nan 8.240 nan 0.000 0.438 79 I N 0.745 121.254 120.570 -0.102 0.000 2.179 79 I HA -0.196 3.973 4.170 -0.001 0.000 0.242 79 I C 2.682 178.809 176.117 0.017 0.000 1.088 79 I CA 1.366 62.620 61.300 -0.077 0.000 1.357 79 I CB -0.366 37.434 38.000 -0.333 0.000 1.051 79 I HN 0.216 nan 8.210 nan 0.000 0.409 80 K N 1.115 121.529 120.400 0.023 0.000 2.044 80 K HA -0.241 4.078 4.320 -0.001 0.000 0.210 80 K C 2.404 178.980 176.600 -0.040 0.000 1.049 80 K CA 1.983 58.260 56.287 -0.017 0.000 0.927 80 K CB 0.030 32.473 32.500 -0.096 0.000 0.713 80 K HN 0.022 nan 8.250 nan 0.000 0.443 81 K N 0.174 120.541 120.400 -0.054 0.000 2.097 81 K HA -0.026 4.294 4.320 -0.001 0.000 0.205 81 K C 2.196 178.731 176.600 -0.107 0.000 1.050 81 K CA 1.516 57.758 56.287 -0.075 0.000 0.938 81 K CB -0.351 32.102 32.500 -0.077 0.000 0.718 81 K HN 0.368 nan 8.250 nan 0.000 0.442 82 R N 0.217 120.608 120.500 -0.181 0.000 2.081 82 R HA 0.058 4.398 4.340 -0.001 0.000 0.235 82 R C 2.490 178.688 176.300 -0.172 0.000 1.131 82 R CA 1.520 57.418 56.100 -0.336 0.000 0.960 82 R CB -0.532 29.332 30.300 -0.725 0.000 0.856 82 R HN 0.223 nan 8.270 nan 0.000 0.436 83 L N 0.474 121.731 121.223 0.057 0.000 2.046 83 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 83 L C 2.134 179.045 176.870 0.068 0.000 1.077 83 L CA 1.443 56.382 54.840 0.166 0.000 0.747 83 L CB -0.301 41.879 42.059 0.202 0.000 0.896 83 L HN 0.218 nan 8.230 nan 0.000 0.432 84 E N -0.110 120.099 120.200 0.014 0.000 2.150 84 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 84 E C 1.035 177.635 176.600 0.000 0.000 0.985 84 E CA 0.796 57.194 56.400 -0.003 0.000 0.814 84 E CB 0.053 29.735 29.700 -0.029 0.000 0.752 84 E HN 0.422 nan 8.360 nan 0.000 0.466 85 N N -0.091 118.604 118.700 -0.008 0.000 2.268 85 N HA 0.024 4.764 4.740 -0.001 0.000 0.204 85 N C -0.099 175.419 175.510 0.014 0.000 1.124 85 N CA 0.803 53.853 53.050 -0.001 0.000 0.838 85 N CB 0.852 39.334 38.487 -0.008 0.000 0.994 85 N HN 0.086 nan 8.380 nan 0.000 0.489 86 K N 0.199 120.614 120.400 0.025 0.000 3.096 86 K HA -0.267 4.053 4.320 -0.001 0.000 0.266 86 K C 0.747 177.352 176.600 0.008 0.000 1.043 86 K CA 1.398 57.705 56.287 0.035 0.000 0.758 86 K CB -3.243 29.271 32.500 0.024 0.000 1.260 86 K HN 0.582 nan 8.250 nan 0.000 0.481 87 Y N -0.598 119.578 120.300 -0.207 0.000 2.314 87 Y HA 0.214 4.764 4.550 -0.001 0.000 0.293 87 Y C 0.770 176.518 175.900 -0.254 0.000 1.129 87 Y CA 1.194 59.108 58.100 -0.310 0.000 1.201 87 Y CB 0.336 38.481 38.460 -0.524 0.000 0.999 87 Y HN 0.559 nan 8.280 nan 0.000 0.541 88 Y N -0.131 120.234 120.300 0.110 0.000 2.313 88 Y HA 0.449 4.998 4.550 -0.001 0.000 0.332 88 Y C 1.103 176.998 175.900 -0.008 0.000 1.071 88 Y CA -0.680 57.451 58.100 0.052 0.000 1.169 88 Y CB 1.133 39.675 38.460 0.137 0.000 1.192 88 Y HN 0.071 nan 8.280 nan 0.000 0.487 89 A N 3.412 126.302 122.820 0.116 0.000 1.935 89 A HA 0.082 4.402 4.320 -0.001 0.000 0.214 89 A C 0.428 178.061 177.584 0.082 0.000 1.178 89 A CA 0.757 52.831 52.037 0.061 0.000 0.640 89 A CB -0.056 18.952 19.000 0.013 0.000 0.825 89 A HN 0.699 nan 8.150 nan 0.000 0.447 90 K N -1.722 118.738 120.400 0.100 0.000 2.371 90 K HA 0.639 4.958 4.320 -0.001 0.000 0.251 90 K C 0.585 177.214 176.600 0.048 0.000 0.934 90 K CA 0.024 56.351 56.287 0.067 0.000 0.798 90 K CB 1.936 34.462 32.500 0.043 0.000 1.204 90 K HN 0.040 nan 8.250 nan 0.000 0.427 91 A N 1.151 123.985 122.820 0.024 0.000 2.024 91 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 91 A C 1.996 179.554 177.584 -0.042 0.000 1.164 91 A CA 2.180 54.206 52.037 -0.017 0.000 0.643 91 A CB -0.810 18.200 19.000 0.017 0.000 0.806 91 A HN 0.808 nan 8.150 nan 0.000 0.451 92 S N 0.060 115.756 115.700 -0.007 0.000 2.419 92 S HA -0.207 4.263 4.470 -0.001 0.000 0.233 92 S C 1.516 176.118 174.600 0.003 0.000 1.016 92 S CA 1.423 59.628 58.200 0.010 0.000 0.974 92 S CB -0.472 62.740 63.200 0.021 0.000 0.786 92 S HN 0.707 nan 8.310 nan 0.000 0.492 93 E N 0.117 120.304 120.200 -0.022 0.000 2.150 93 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 93 E C 2.339 178.827 176.600 -0.188 0.000 0.985 93 E CA 0.978 57.380 56.400 0.003 0.000 0.814 93 E CB -0.395 29.405 29.700 0.167 0.000 0.752 93 E HN 0.696 nan 8.360 nan 0.000 0.466 94 C N 0.982 119.934 119.300 -0.580 0.000 2.446 94 C HA -0.081 4.379 4.460 -0.001 0.000 0.277 94 C C 2.435 177.438 174.990 0.022 0.000 1.275 94 C CA 0.251 58.874 59.018 -0.658 0.000 1.727 94 C CB -0.783 26.532 27.740 -0.708 0.000 2.010 94 C HN 0.343 nan 8.230 nan 0.000 0.486 95 I N 1.174 121.819 120.570 0.125 0.000 2.286 95 I HA -0.151 4.018 4.170 -0.001 0.000 0.248 95 I C 2.446 178.710 176.117 0.245 0.000 1.115 95 I CA 1.696 63.181 61.300 0.308 0.000 1.392 95 I CB -1.655 36.467 38.000 0.203 0.000 1.065 95 I HN 0.535 nan 8.210 nan 0.000 0.418 96 E N 0.704 120.979 120.200 0.125 0.000 2.110 96 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 96 E C 1.705 178.346 176.600 0.067 0.000 0.988 96 E CA 1.325 57.784 56.400 0.099 0.000 0.804 96 E CB -0.039 29.711 29.700 0.082 0.000 0.745 96 E HN 0.457 nan 8.360 nan 0.000 0.458 97 D N 0.006 120.424 120.400 0.030 0.000 2.117 97 D HA -0.119 4.521 4.640 -0.001 0.000 0.198 97 D C 1.619 177.801 176.300 -0.196 0.000 0.982 97 D CA 0.805 54.760 54.000 -0.074 0.000 0.828 97 D CB -0.259 40.484 40.800 -0.095 0.000 0.967 97 D HN 0.088 nan 8.370 nan 0.000 0.464 98 F N 1.043 120.898 119.950 -0.160 0.000 2.126 98 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 98 F C 2.227 177.818 175.800 -0.349 0.000 1.096 98 F CA 1.043 58.811 58.000 -0.387 0.000 1.255 98 F CB -0.625 38.143 39.000 -0.387 0.000 0.997 98 F HN -0.053 nan 8.300 nan 0.000 0.479 99 N N -0.346 118.422 118.700 0.113 0.000 2.120 99 N HA -0.164 4.576 4.740 -0.001 0.000 0.188 99 N C 1.677 177.195 175.510 0.013 0.000 1.024 99 N CA 2.055 55.184 53.050 0.132 0.000 0.852 99 N CB -0.447 38.130 38.487 0.150 0.000 1.003 99 N HN 0.112 nan 8.380 nan 0.000 0.424 100 T N 0.580 115.112 114.554 -0.037 0.000 2.684 100 T HA -0.205 4.145 4.350 -0.001 0.000 0.267 100 T C 1.865 176.479 174.700 -0.143 0.000 1.036 100 T CA 1.483 63.546 62.100 -0.062 0.000 1.148 100 T CB -0.315 68.521 68.868 -0.054 0.000 0.863 100 T HN 0.303 nan 8.240 nan 0.000 0.436 101 M N -0.035 119.397 119.600 -0.280 0.000 2.065 101 M HA -0.119 4.361 4.480 -0.001 0.000 0.259 101 M C 1.808 177.818 176.300 -0.483 0.000 1.071 101 M CA 1.977 57.025 55.300 -0.421 0.000 1.109 101 M CB -0.259 31.952 32.600 -0.647 0.000 1.313 101 M HN 0.218 nan 8.290 nan 0.000 0.408 102 F N -0.693 119.035 119.950 -0.369 0.000 2.146 102 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 102 F C 2.997 178.391 175.800 -0.677 0.000 1.096 102 F CA 1.538 59.162 58.000 -0.626 0.000 1.275 102 F CB -1.384 37.318 39.000 -0.496 0.000 1.008 102 F HN 0.219 nan 8.300 nan 0.000 0.480 103 S N 0.047 115.674 115.700 -0.123 0.000 2.383 103 S HA -0.173 4.297 4.470 -0.001 0.000 0.227 103 S C 2.068 176.622 174.600 -0.077 0.000 1.026 103 S CA 1.409 59.582 58.200 -0.045 0.000 0.981 103 S CB -0.381 62.836 63.200 0.028 0.000 0.818 103 S HN 0.295 nan 8.310 nan 0.000 0.472 104 N N 0.837 119.505 118.700 -0.053 0.000 2.166 104 N HA -0.088 4.652 4.740 -0.001 0.000 0.186 104 N C 1.911 177.452 175.510 0.053 0.000 1.019 104 N CA 1.207 54.301 53.050 0.073 0.000 0.856 104 N CB -1.171 37.354 38.487 0.063 0.000 0.993 104 N HN 0.497 nan 8.380 nan 0.000 0.426 105 C N 0.298 119.539 119.300 -0.098 0.000 2.453 105 C HA -0.092 4.367 4.460 -0.001 0.000 0.277 105 C C 2.339 177.333 174.990 0.007 0.000 1.262 105 C CA 0.426 59.401 59.018 -0.071 0.000 1.718 105 C CB -1.258 26.384 27.740 -0.165 0.000 2.031 105 C HN 0.382 nan 8.230 nan 0.000 0.480 106 Y N 0.549 120.853 120.300 0.006 0.000 2.200 106 Y HA 0.014 4.563 4.550 -0.001 0.000 0.290 106 Y C 2.259 178.085 175.900 -0.123 0.000 1.137 106 Y CA 0.862 58.938 58.100 -0.042 0.000 1.163 106 Y CB -1.281 37.157 38.460 -0.036 0.000 0.988 106 Y HN 0.170 nan 8.280 nan 0.000 0.518 107 L N -1.715 119.443 121.223 -0.108 0.000 2.141 107 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 107 L C 1.160 177.687 176.870 -0.573 0.000 1.094 107 L CA 1.647 56.212 54.840 -0.459 0.000 0.763 107 L CB -1.167 40.361 42.059 -0.886 0.000 0.908 107 L HN 0.262 nan 8.230 nan 0.000 0.437 108 Y N -1.939 118.386 120.300 0.042 0.000 2.660 108 Y HA 0.303 4.852 4.550 -0.001 0.000 0.254 108 Y C 0.620 176.536 175.900 0.027 0.000 1.176 108 Y CA -0.703 57.412 58.100 0.025 0.000 1.195 108 Y CB 0.273 38.733 38.460 0.000 0.000 1.190 108 Y HN 0.092 nan 8.280 nan 0.000 0.535 109 N N -0.520 118.248 118.700 0.114 0.000 2.629 109 N HA 0.281 5.020 4.740 -0.001 0.000 0.279 109 N C -1.101 174.449 175.510 0.066 0.000 1.344 109 N CA -0.792 52.312 53.050 0.091 0.000 0.789 109 N CB 1.835 40.371 38.487 0.083 0.000 1.508 109 N HN -0.290 nan 8.380 nan 0.000 0.516 110 K N 0.972 121.404 120.400 0.053 0.000 2.138 110 K HA 0.512 4.831 4.320 -0.001 0.000 0.263 110 K C -2.407 174.208 176.600 0.026 0.000 0.965 110 K CA -1.514 54.793 56.287 0.034 0.000 0.868 110 K CB 1.330 33.846 32.500 0.028 0.000 1.083 110 K HN 0.431 nan 8.250 nan 0.000 0.443 111 P HA 0.052 nan 4.420 nan 0.000 0.265 111 P C 0.814 178.111 177.300 -0.005 0.000 1.187 111 P CA 1.125 64.217 63.100 -0.013 0.000 0.766 111 P CB 0.342 32.022 31.700 -0.034 0.000 0.820 112 G N 1.355 110.150 108.800 -0.008 0.000 2.168 112 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.263 112 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.263 112 G C 0.044 174.945 174.900 0.001 0.000 0.977 112 G CA -0.102 44.995 45.100 -0.005 0.000 0.659 112 G HN 0.512 nan 8.290 nan 0.000 0.533 113 D N 0.476 120.881 120.400 0.009 0.000 2.414 113 D HA 0.278 4.917 4.640 -0.001 0.000 0.242 113 D C 1.376 177.669 176.300 -0.011 0.000 1.129 113 D CA -0.420 53.584 54.000 0.007 0.000 0.885 113 D CB 0.564 41.376 40.800 0.020 0.000 1.198 113 D HN 0.053 nan 8.370 nan 0.000 0.437 114 D N 1.354 121.736 120.400 -0.029 0.000 2.133 114 D HA -0.180 4.460 4.640 -0.001 0.000 0.195 114 D C 1.940 178.174 176.300 -0.110 0.000 0.997 114 D CA 0.715 54.670 54.000 -0.074 0.000 0.840 114 D CB -0.030 40.733 40.800 -0.062 0.000 0.947 114 D HN 0.447 nan 8.370 nan 0.000 0.452 115 I N 0.101 120.619 120.570 -0.086 0.000 2.286 115 I HA -0.232 3.938 4.170 -0.001 0.000 0.248 115 I C 2.066 178.224 176.117 0.068 0.000 1.115 115 I CA 0.721 61.971 61.300 -0.085 0.000 1.392 115 I CB 0.230 38.164 38.000 -0.111 0.000 1.065 115 I HN -0.155 nan 8.210 nan 0.000 0.418 116 V N 0.914 120.880 119.914 0.087 0.000 2.358 116 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 116 V C 2.318 178.497 176.094 0.141 0.000 1.047 116 V CA 1.750 64.162 62.300 0.186 0.000 1.035 116 V CB -0.519 31.393 31.823 0.148 0.000 0.658 116 V HN 0.394 nan 8.190 nan 0.000 0.452 117 L N -1.200 120.044 121.223 0.035 0.000 2.046 117 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 117 L C 2.552 179.417 176.870 -0.007 0.000 1.077 117 L CA 1.691 56.530 54.840 -0.002 0.000 0.747 117 L CB -0.495 41.531 42.059 -0.056 0.000 0.896 117 L HN 0.305 nan 8.230 nan 0.000 0.432 118 M N -0.518 119.035 119.600 -0.078 0.000 2.086 118 M HA -0.197 4.283 4.480 -0.001 0.000 0.261 118 M C 2.576 178.963 176.300 0.144 0.000 1.067 118 M CA 1.921 57.197 55.300 -0.040 0.000 1.116 118 M CB -0.533 31.964 32.600 -0.173 0.000 1.348 118 M HN 0.327 nan 8.290 nan 0.000 0.407 119 A N 0.079 123.012 122.820 0.188 0.000 1.908 119 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 119 A C 1.974 179.603 177.584 0.075 0.000 1.181 119 A CA 1.734 53.790 52.037 0.032 0.000 0.627 119 A CB -0.744 18.293 19.000 0.061 0.000 0.818 119 A HN 0.584 nan 8.150 nan 0.000 0.445 120 Q N -0.815 119.074 119.800 0.149 0.000 2.119 120 Q HA -0.017 4.322 4.340 -0.001 0.000 0.201 120 Q C 2.412 178.408 176.000 -0.006 0.000 0.972 120 Q CA 1.167 57.008 55.803 0.063 0.000 0.847 120 Q CB -0.364 28.384 28.738 0.016 0.000 0.903 120 Q HN 0.689 nan 8.270 nan 0.000 0.433 121 A N 0.611 123.459 122.820 0.046 0.000 1.902 121 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 121 A C 1.981 179.528 177.584 -0.060 0.000 1.181 121 A CA 1.146 53.226 52.037 0.072 0.000 0.623 121 A CB -0.512 18.643 19.000 0.259 0.000 0.818 121 A HN 0.256 nan 8.150 nan 0.000 0.443 122 L N -0.346 120.791 121.223 -0.145 0.000 2.131 122 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 122 L C 2.431 179.253 176.870 -0.081 0.000 1.092 122 L CA 2.119 56.870 54.840 -0.148 0.000 0.759 122 L CB -0.424 41.582 42.059 -0.088 0.000 0.903 122 L HN 0.596 nan 8.230 nan 0.000 0.435 123 E N -0.540 119.486 120.200 -0.290 0.000 2.112 123 E HA -0.239 4.110 4.350 -0.001 0.000 0.190 123 E C 2.202 178.703 176.600 -0.165 0.000 0.979 123 E CA 0.705 56.753 56.400 -0.586 0.000 0.814 123 E CB 0.126 29.328 29.700 -0.830 0.000 0.762 123 E HN 0.372 nan 8.360 nan 0.000 0.460 124 K N 0.524 120.867 120.400 -0.095 0.000 2.009 124 K HA -0.202 4.118 4.320 -0.001 0.000 0.210 124 K C 2.323 178.928 176.600 0.009 0.000 1.049 124 K CA 1.393 57.662 56.287 -0.030 0.000 0.929 124 K CB -0.234 32.264 32.500 -0.003 0.000 0.714 124 K HN 0.123 nan 8.250 nan 0.000 0.440 125 L N 0.886 122.135 121.223 0.043 0.000 2.042 125 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 125 L C 2.023 178.942 176.870 0.082 0.000 1.076 125 L CA 1.650 56.536 54.840 0.077 0.000 0.749 125 L CB -0.811 41.327 42.059 0.132 0.000 0.893 125 L HN 0.294 nan 8.230 nan 0.000 0.432 126 F N -0.057 119.843 119.950 -0.085 0.000 2.102 126 F HA -0.251 4.276 4.527 -0.001 0.000 0.298 126 F C 2.257 177.991 175.800 -0.111 0.000 1.105 126 F CA 2.138 60.066 58.000 -0.119 0.000 1.239 126 F CB -0.281 38.635 39.000 -0.140 0.000 0.991 126 F HN 0.086 nan 8.300 nan 0.000 0.474 127 M N -0.145 119.369 119.600 -0.144 0.000 2.159 127 M HA -0.258 4.222 4.480 -0.001 0.000 0.263 127 M C 2.245 178.443 176.300 -0.170 0.000 1.063 127 M CA 1.748 56.920 55.300 -0.214 0.000 1.110 127 M CB -0.674 31.874 32.600 -0.088 0.000 1.374 127 M HN 0.290 nan 8.290 nan 0.000 0.411 128 Q N 0.268 120.012 119.800 -0.094 0.000 2.002 128 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 128 Q C 2.153 178.119 176.000 -0.057 0.000 0.988 128 Q CA 1.324 57.094 55.803 -0.055 0.000 0.843 128 Q CB -0.063 28.667 28.738 -0.013 0.000 0.908 128 Q HN 0.318 nan 8.270 nan 0.000 0.420 129 K N 0.572 120.934 120.400 -0.063 0.000 2.097 129 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 129 K C 2.108 178.714 176.600 0.010 0.000 1.049 129 K CA 0.993 57.277 56.287 -0.006 0.000 0.933 129 K CB -0.369 32.111 32.500 -0.032 0.000 0.717 129 K HN 0.275 nan 8.250 nan 0.000 0.442 130 L N 1.348 122.452 121.223 -0.199 0.000 2.046 130 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 130 L C 2.633 179.407 176.870 -0.161 0.000 1.077 130 L CA 1.601 56.304 54.840 -0.228 0.000 0.747 130 L CB -0.838 40.973 42.059 -0.413 0.000 0.896 130 L HN 0.216 nan 8.230 nan 0.000 0.432 131 S N -0.511 115.108 115.700 -0.134 0.000 2.399 131 S HA -0.253 4.216 4.470 -0.001 0.000 0.231 131 S C 1.812 176.367 174.600 -0.074 0.000 1.022 131 S CA 1.091 59.233 58.200 -0.096 0.000 0.983 131 S CB -0.366 62.789 63.200 -0.075 0.000 0.803 131 S HN 0.506 nan 8.310 nan 0.000 0.480 132 Q N 0.089 119.863 119.800 -0.042 0.000 2.451 132 Q HA 0.303 4.642 4.340 -0.001 0.000 0.206 132 Q C 0.623 176.588 176.000 -0.058 0.000 0.947 132 Q CA -0.078 55.719 55.803 -0.010 0.000 0.937 132 Q CB -0.082 28.692 28.738 0.060 0.000 1.025 132 Q HN 0.639 nan 8.270 nan 0.000 0.511 133 M N 2.458 121.942 119.600 -0.193 0.000 2.252 133 M HA 0.102 4.582 4.480 -0.001 0.000 0.348 133 M C -2.178 173.896 176.300 -0.376 0.000 1.334 133 M CA -1.650 53.294 55.300 -0.593 0.000 1.071 133 M CB 0.614 32.778 32.600 -0.727 0.000 1.763 133 M HN -0.156 nan 8.290 nan 0.000 0.452 134 P HA 0.196 nan 4.420 nan 0.000 0.268 134 P C -0.764 176.426 177.300 -0.184 0.000 1.204 134 P CA 0.072 63.055 63.100 -0.194 0.000 0.768 134 P CB 0.582 32.202 31.700 -0.134 0.000 0.842 135 Q N 0.000 119.727 119.800 -0.122 0.000 2.315 135 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 135 Q CA 0.000 55.743 55.803 -0.099 0.000 1.022 135 Q CB 0.000 28.689 28.738 -0.082 0.000 1.108 135 Q HN 0.000 nan 8.270 nan 0.000 0.481