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 3phx_1_B DATA FIRST_RESID 80 DATA SEQUENCE EPLSILVRNN KGRSSTYEVR LTQTVAHLKQ QVSGLEGVQD DLFWLTFEGK DATA SEQUENCE PLEDQLPLGE YGLKPLSTVF MNLRLRG 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 80 E HA 0.000 nan 4.350 nan 0.000 0.000 80 E C 0.000 176.610 176.600 0.017 0.000 0.000 80 E CA 0.000 56.408 56.400 0.013 0.000 0.000 80 E CB 0.000 29.707 29.700 0.011 0.000 0.000 81 P HA 0.321 nan 4.420 nan 0.000 0.271 81 P C -0.488 176.825 177.300 0.021 0.000 1.216 81 P CA -0.250 62.864 63.100 0.024 0.000 0.776 81 P CB 0.407 32.122 31.700 0.024 0.000 0.881 82 L N -1.097 120.140 121.223 0.023 0.000 2.359 82 L HA 0.765 5.105 4.340 0.000 0.000 0.256 82 L C -0.701 176.185 176.870 0.028 0.000 1.026 82 L CA -0.792 54.060 54.840 0.020 0.000 0.828 82 L CB 2.073 44.139 42.059 0.013 0.000 1.406 82 L HN 0.015 nan 8.230 nan 0.000 0.413 83 S N 2.087 117.803 115.700 0.027 0.000 2.480 83 S HA 0.768 5.238 4.470 0.000 0.000 0.286 83 S C -0.198 174.425 174.600 0.039 0.000 1.180 83 S CA -0.584 57.638 58.200 0.038 0.000 1.075 83 S CB 0.929 64.144 63.200 0.025 0.000 0.996 83 S HN 0.655 nan 8.310 nan 0.000 0.487 84 I N 0.037 120.645 120.570 0.065 0.000 3.170 84 I HA 0.681 4.851 4.170 0.000 0.000 0.312 84 I C -1.409 174.779 176.117 0.119 0.000 1.085 84 I CA -1.428 59.905 61.300 0.055 0.000 0.999 84 I CB 1.352 39.350 38.000 -0.004 0.000 1.233 84 I HN 0.380 nan 8.210 nan 0.000 0.467 85 L N 2.945 124.231 121.223 0.106 0.000 2.329 85 L HA 0.667 5.007 4.340 0.000 0.000 0.279 85 L C -0.873 176.085 176.870 0.146 0.000 1.014 85 L CA -1.080 53.849 54.840 0.147 0.000 0.814 85 L CB 1.995 44.118 42.059 0.107 0.000 1.257 85 L HN 0.380 nan 8.230 nan 0.000 0.424 86 V N 2.959 122.994 119.914 0.202 0.000 2.444 86 V HA 0.427 4.548 4.120 0.000 0.000 0.294 86 V C -0.105 176.036 176.094 0.079 0.000 1.022 86 V CA -0.657 61.698 62.300 0.092 0.000 0.850 86 V CB 1.845 33.606 31.823 -0.103 0.000 0.992 86 V HN 0.686 nan 8.190 nan 0.000 0.426 87 R N 4.041 124.559 120.500 0.030 0.000 2.265 87 R HA 0.402 4.742 4.340 0.000 0.000 0.319 87 R C 0.137 176.322 176.300 -0.191 0.000 1.006 87 R CA -0.449 55.599 56.100 -0.086 0.000 0.880 87 R CB 0.821 31.028 30.300 -0.156 0.000 1.077 87 R HN 0.938 nan 8.270 nan 0.000 0.454 88 N N 2.179 120.772 118.700 -0.178 0.000 2.476 88 N HA -0.054 4.686 4.740 0.000 0.000 0.287 88 N C 0.440 175.811 175.510 -0.230 0.000 1.262 88 N CA -0.440 52.488 53.050 -0.204 0.000 0.980 88 N CB 0.109 38.500 38.487 -0.159 0.000 1.163 88 N HN 0.616 nan 8.380 nan 0.000 0.592 89 N N -0.251 118.335 118.700 -0.191 0.000 2.149 89 N HA -0.167 4.574 4.740 0.000 0.000 0.188 89 N C 0.580 176.003 175.510 -0.144 0.000 1.019 89 N CA 1.167 54.120 53.050 -0.163 0.000 0.857 89 N CB 0.015 38.437 38.487 -0.109 0.000 0.997 89 N HN 0.521 nan 8.380 nan 0.000 0.426 90 K N -0.433 119.893 120.400 -0.123 0.000 2.432 90 K HA 0.056 4.376 4.320 0.000 0.000 0.196 90 K C 1.064 177.598 176.600 -0.111 0.000 1.038 90 K CA 0.652 56.880 56.287 -0.099 0.000 0.986 90 K CB 0.165 32.619 32.500 -0.077 0.000 0.782 90 K HN 0.348 nan 8.250 nan 0.000 0.485 91 G N 2.436 111.145 108.800 -0.153 0.000 2.141 91 G HA2 -0.289 3.671 3.960 0.000 0.000 0.231 91 G HA3 -0.289 3.671 3.960 0.000 0.000 0.231 91 G C -0.121 174.709 174.900 -0.117 0.000 0.984 91 G CA -0.093 44.910 45.100 -0.161 0.000 0.660 91 G HN 0.356 nan 8.290 nan 0.000 0.525 92 R N 0.900 121.339 120.500 -0.102 0.000 2.221 92 R HA 0.562 4.902 4.340 0.000 0.000 0.327 92 R C -0.259 176.005 176.300 -0.060 0.000 1.033 92 R CA -0.092 55.965 56.100 -0.071 0.000 0.887 92 R CB 0.484 30.745 30.300 -0.064 0.000 1.057 92 R HN 0.124 nan 8.270 nan 0.000 0.455 93 S N 1.963 117.643 115.700 -0.033 0.000 2.525 93 S HA 0.318 4.788 4.470 0.000 0.000 0.278 93 S C -0.701 173.898 174.600 -0.002 0.000 1.234 93 S CA -0.515 57.686 58.200 0.002 0.000 1.058 93 S CB 1.780 64.996 63.200 0.027 0.000 0.983 93 S HN 0.609 nan 8.310 nan 0.000 0.495 94 S N 1.509 117.226 115.700 0.028 0.000 2.568 94 S HA 0.575 5.045 4.470 0.000 0.000 0.302 94 S C -0.194 174.365 174.600 -0.068 0.000 1.082 94 S CA -0.794 57.365 58.200 -0.069 0.000 1.009 94 S CB 1.637 64.739 63.200 -0.164 0.000 1.069 94 S HN 0.659 nan 8.310 nan 0.000 0.500 95 T N 2.589 117.027 114.554 -0.193 0.000 2.845 95 T HA 0.513 4.863 4.350 0.000 0.000 0.288 95 T C -1.249 173.254 174.700 -0.328 0.000 0.980 95 T CA -0.002 62.025 62.100 -0.121 0.000 1.071 95 T CB 0.107 68.925 68.868 -0.082 0.000 0.941 95 T HN 0.439 nan 8.240 nan 0.000 0.487 96 Y N 0.668 120.954 120.300 -0.023 0.000 2.442 96 Y HA 0.337 4.887 4.550 0.000 0.000 0.344 96 Y C 0.545 176.434 175.900 -0.017 0.000 0.976 96 Y CA -1.118 56.967 58.100 -0.025 0.000 1.040 96 Y CB 1.562 40.002 38.460 -0.032 0.000 1.228 96 Y HN 0.559 nan 8.280 nan 0.000 0.451 97 E N 3.276 123.543 120.200 0.112 0.000 2.229 97 E HA 0.457 4.807 4.350 0.000 0.000 0.283 97 E C -0.745 175.911 176.600 0.094 0.000 1.030 97 E CA -0.487 55.960 56.400 0.077 0.000 0.836 97 E CB 1.365 31.091 29.700 0.044 0.000 1.068 97 E HN 0.474 nan 8.360 nan 0.000 0.401 98 V N 0.526 120.484 119.914 0.073 0.000 3.160 98 V HA 0.658 4.778 4.120 0.000 0.000 0.310 98 V C -0.642 175.484 176.094 0.054 0.000 1.181 98 V CA -1.217 61.124 62.300 0.068 0.000 1.047 98 V CB 2.184 34.033 31.823 0.045 0.000 1.068 98 V HN 0.562 nan 8.190 nan 0.000 0.441 99 R N 0.618 121.153 120.500 0.059 0.000 2.740 99 R HA 0.617 4.957 4.340 0.000 0.000 0.282 99 R C 0.442 176.763 176.300 0.036 0.000 0.969 99 R CA -0.840 55.284 56.100 0.041 0.000 0.918 99 R CB 2.262 32.587 30.300 0.041 0.000 1.175 99 R HN 0.749 nan 8.270 nan 0.000 0.464 100 L N 0.916 122.153 121.223 0.023 0.000 2.362 100 L HA -0.100 4.240 4.340 0.000 0.000 0.219 100 L C 1.949 178.834 176.870 0.026 0.000 1.134 100 L CA 1.265 56.117 54.840 0.021 0.000 0.807 100 L CB -0.397 41.669 42.059 0.012 0.000 0.927 100 L HN 0.826 nan 8.230 nan 0.000 0.447 101 T N -3.127 111.440 114.554 0.022 0.000 3.055 101 T HA -0.100 4.250 4.350 0.000 0.000 0.265 101 T C 0.930 175.644 174.700 0.022 0.000 1.111 101 T CA -0.158 61.952 62.100 0.017 0.000 1.118 101 T CB -0.258 68.614 68.868 0.007 0.000 0.909 101 T HN 0.474 nan 8.240 nan 0.000 0.501 102 Q N 2.379 122.203 119.800 0.040 0.000 2.368 102 Q HA 0.347 4.688 4.340 0.000 0.000 0.237 102 Q C -0.066 175.978 176.000 0.074 0.000 0.987 102 Q CA -0.677 55.158 55.803 0.054 0.000 0.896 102 Q CB 0.362 29.179 28.738 0.132 0.000 1.241 102 Q HN 0.351 nan 8.270 nan 0.000 0.485 103 T N -1.584 113.019 114.554 0.082 0.000 2.849 103 T HA 0.151 4.501 4.350 0.000 0.000 0.284 103 T C 1.277 176.042 174.700 0.109 0.000 1.004 103 T CA -0.558 61.597 62.100 0.093 0.000 1.021 103 T CB 1.019 69.931 68.868 0.074 0.000 1.013 103 T HN 0.468 nan 8.240 nan 0.000 0.527 104 V N 1.793 121.766 119.914 0.098 0.000 2.332 104 V HA -0.158 3.962 4.120 0.000 0.000 0.248 104 V C 3.077 179.203 176.094 0.053 0.000 1.055 104 V CA 2.341 64.677 62.300 0.059 0.000 1.038 104 V CB -1.639 30.215 31.823 0.053 0.000 0.651 104 V HN 1.093 nan 8.190 nan 0.000 0.450 105 A N -0.645 122.214 122.820 0.066 0.000 1.908 105 A HA -0.328 3.992 4.320 0.000 0.000 0.218 105 A C 2.119 179.761 177.584 0.097 0.000 1.181 105 A CA 2.462 54.532 52.037 0.055 0.000 0.627 105 A CB -0.820 18.211 19.000 0.051 0.000 0.818 105 A HN 0.717 nan 8.150 nan 0.000 0.445 106 H N -0.897 118.180 119.070 0.012 0.000 2.395 106 H HA -0.012 4.545 4.556 0.000 0.000 0.299 106 H C 1.735 177.072 175.328 0.015 0.000 1.070 106 H CA 1.463 57.521 56.048 0.017 0.000 1.356 106 H CB -0.200 29.573 29.762 0.019 0.000 1.401 106 H HN 0.328 nan 8.280 nan 0.000 0.524 107 L N 0.964 122.183 121.223 -0.006 0.000 2.046 107 L HA -0.126 4.214 4.340 0.000 0.000 0.208 107 L C 1.919 178.734 176.870 -0.091 0.000 1.077 107 L CA 1.809 56.583 54.840 -0.111 0.000 0.747 107 L CB -0.534 41.468 42.059 -0.096 0.000 0.896 107 L HN 0.131 nan 8.230 nan 0.000 0.432 108 K N -0.789 119.619 120.400 0.013 0.000 2.103 108 K HA -0.223 4.097 4.320 0.000 0.000 0.207 108 K C 2.077 178.773 176.600 0.160 0.000 1.048 108 K CA 1.935 58.310 56.287 0.147 0.000 0.930 108 K CB -0.239 32.256 32.500 -0.009 0.000 0.716 108 K HN 0.551 nan 8.250 nan 0.000 0.444 109 Q N 0.638 120.456 119.800 0.030 0.000 2.124 109 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 109 Q C 2.151 178.154 176.000 0.005 0.000 0.977 109 Q CA 1.361 57.177 55.803 0.022 0.000 0.850 109 Q CB -0.014 28.719 28.738 -0.008 0.000 0.901 109 Q HN 0.392 nan 8.270 nan 0.000 0.429 110 Q N -0.165 119.588 119.800 -0.078 0.000 2.079 110 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 110 Q C 2.244 178.322 176.000 0.131 0.000 0.974 110 Q CA 1.434 57.243 55.803 0.010 0.000 0.840 110 Q CB -0.017 28.727 28.738 0.009 0.000 0.898 110 Q HN 0.204 nan 8.270 nan 0.000 0.430 111 V N 0.473 120.382 119.914 -0.008 0.000 2.343 111 V HA -0.257 3.863 4.120 0.000 0.000 0.247 111 V C 2.364 178.466 176.094 0.013 0.000 1.051 111 V CA 1.858 64.130 62.300 -0.047 0.000 1.036 111 V CB -0.604 31.063 31.823 -0.260 0.000 0.654 111 V HN 0.375 nan 8.190 nan 0.000 0.451 112 S N 0.514 116.322 115.700 0.181 0.000 2.370 112 S HA -0.158 4.312 4.470 0.000 0.000 0.226 112 S C 2.062 176.726 174.600 0.106 0.000 1.033 112 S CA 1.938 60.269 58.200 0.218 0.000 1.011 112 S CB -0.598 62.786 63.200 0.307 0.000 0.852 112 S HN 0.637 nan 8.310 nan 0.000 0.457 113 G N 1.285 110.140 108.800 0.092 0.000 2.404 113 G HA2 -0.094 3.867 3.960 0.000 0.000 0.215 113 G HA3 -0.094 3.867 3.960 0.000 0.000 0.215 113 G C 1.464 176.392 174.900 0.047 0.000 1.174 113 G CA 0.838 45.976 45.100 0.063 0.000 0.780 113 G HN 0.521 nan 8.290 nan 0.000 0.537 114 L N -0.089 121.176 121.223 0.070 0.000 2.027 114 L HA 0.032 4.372 4.340 0.000 0.000 0.206 114 L C 2.556 179.427 176.870 0.002 0.000 1.074 114 L CA 1.478 56.337 54.840 0.032 0.000 0.745 114 L CB -0.079 42.013 42.059 0.055 0.000 0.898 114 L HN 0.105 nan 8.230 nan 0.000 0.433 115 E N -0.108 120.086 120.200 -0.010 0.000 2.385 115 E HA 0.065 4.416 4.350 0.000 0.000 0.194 115 E C 1.276 177.853 176.600 -0.038 0.000 1.013 115 E CA 0.760 57.126 56.400 -0.058 0.000 0.866 115 E CB 0.239 29.849 29.700 -0.151 0.000 0.832 115 E HN 0.606 nan 8.360 nan 0.000 0.500 116 G N 1.371 110.168 108.800 -0.003 0.000 2.198 116 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 116 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 116 G C 0.036 174.956 174.900 0.034 0.000 1.042 116 G CA 0.456 45.566 45.100 0.017 0.000 0.791 116 G HN 0.132 nan 8.290 nan 0.000 0.502 117 V N 0.127 120.077 119.914 0.060 0.000 2.656 117 V HA 0.413 4.534 4.120 0.000 0.000 0.307 117 V C 0.609 176.855 176.094 0.253 0.000 1.051 117 V CA -0.987 61.387 62.300 0.123 0.000 0.893 117 V CB 1.890 33.766 31.823 0.089 0.000 0.999 117 V HN 0.477 nan 8.190 nan 0.000 0.426 118 Q N 1.992 121.911 119.800 0.198 0.000 2.349 118 Q HA 0.021 4.361 4.340 0.000 0.000 0.287 118 Q C 0.609 176.704 176.000 0.160 0.000 1.044 118 Q CA 0.187 56.084 55.803 0.156 0.000 0.918 118 Q CB 0.631 29.417 28.738 0.080 0.000 1.242 118 Q HN 0.917 nan 8.270 nan 0.000 0.405 119 D N 1.019 121.428 120.400 0.015 0.000 2.371 119 D HA -0.168 4.472 4.640 0.000 0.000 0.221 119 D C 0.539 176.570 176.300 -0.449 0.000 0.986 119 D CA 0.798 54.571 54.000 -0.377 0.000 0.899 119 D CB -0.004 40.661 40.800 -0.224 0.000 0.902 119 D HN 0.596 nan 8.370 nan 0.000 0.530 120 D N 0.064 120.354 120.400 -0.183 0.000 2.328 120 D HA -0.031 4.609 4.640 0.000 0.000 0.221 120 D C 1.082 177.347 176.300 -0.058 0.000 1.072 120 D CA -0.165 53.758 54.000 -0.128 0.000 0.850 120 D CB -0.416 40.346 40.800 -0.063 0.000 0.922 120 D HN 0.310 nan 8.370 nan 0.000 0.516 121 L N -0.088 121.124 121.223 -0.019 0.000 3.014 121 L HA 0.334 4.674 4.340 0.000 0.000 0.263 121 L C -0.687 176.347 176.870 0.274 0.000 1.207 121 L CA -0.495 54.419 54.840 0.123 0.000 1.017 121 L CB -0.088 42.062 42.059 0.151 0.000 1.360 121 L HN -0.003 nan 8.230 nan 0.000 0.560 122 F N -1.968 118.061 119.950 0.131 0.000 2.713 122 F HA 0.722 5.249 4.527 0.000 0.000 0.311 122 F C -1.697 174.258 175.800 0.259 0.000 1.141 122 F CA -1.374 56.723 58.000 0.162 0.000 0.939 122 F CB 0.948 39.969 39.000 0.034 0.000 1.325 122 F HN -0.079 nan 8.300 nan 0.000 0.453 123 W N 1.692 123.112 121.300 0.201 0.000 3.031 123 W HA 0.820 5.480 4.660 0.000 0.000 0.337 123 W C -2.456 174.174 176.519 0.186 0.000 1.187 123 W CA -1.815 55.586 57.345 0.092 0.000 1.166 123 W CB 0.850 30.324 29.460 0.024 0.000 1.437 123 W HN 0.752 nan 8.180 nan 0.000 0.551 124 L N 2.475 123.810 121.223 0.187 0.000 2.331 124 L HA 0.719 5.059 4.340 0.000 0.000 0.275 124 L C 0.413 177.268 176.870 -0.024 0.000 1.022 124 L CA -0.624 54.225 54.840 0.015 0.000 0.812 124 L CB 2.112 44.193 42.059 0.036 0.000 1.257 124 L HN 0.548 nan 8.230 nan 0.000 0.435 125 T N -1.384 113.114 114.554 -0.094 0.000 2.906 125 T HA 0.667 5.017 4.350 0.000 0.000 0.295 125 T C -1.065 173.625 174.700 -0.016 0.000 1.061 125 T CA -0.643 61.416 62.100 -0.068 0.000 1.000 125 T CB 2.328 71.105 68.868 -0.151 0.000 1.103 125 T HN 0.303 nan 8.240 nan 0.000 0.486 126 F N 1.450 121.280 119.950 -0.199 0.000 2.562 126 F HA 0.469 4.996 4.527 0.000 0.000 0.319 126 F C 0.232 175.945 175.800 -0.146 0.000 1.154 126 F CA -1.062 56.825 58.000 -0.189 0.000 0.931 126 F CB 1.335 40.248 39.000 -0.144 0.000 1.198 126 F HN 0.978 nan 8.300 nan 0.000 0.444 127 E N 3.989 123.730 120.200 -0.766 0.000 2.328 127 E HA -0.230 4.120 4.350 0.000 0.000 0.233 127 E C 1.038 177.442 176.600 -0.327 0.000 1.219 127 E CA 0.931 56.942 56.400 -0.649 0.000 0.717 127 E CB -1.409 27.779 29.700 -0.852 0.000 1.210 127 E HN 1.351 nan 8.360 nan 0.000 0.381 128 G N -0.071 108.575 108.800 -0.257 0.000 2.159 128 G HA2 -0.350 3.611 3.960 0.000 0.000 0.256 128 G HA3 -0.350 3.611 3.960 0.000 0.000 0.256 128 G C 0.083 174.969 174.900 -0.023 0.000 0.977 128 G CA 0.692 45.718 45.100 -0.123 0.000 0.652 128 G HN 0.240 nan 8.290 nan 0.000 0.531 129 K N 0.963 121.360 120.400 -0.005 0.000 2.323 129 K HA 0.472 4.792 4.320 0.000 0.000 0.259 129 K C -2.721 173.950 176.600 0.119 0.000 0.947 129 K CA -2.098 54.242 56.287 0.089 0.000 0.819 129 K CB 2.464 35.048 32.500 0.141 0.000 1.109 129 K HN -0.040 nan 8.250 nan 0.000 0.429 130 P HA 0.048 nan 4.420 nan 0.000 0.268 130 P C -0.667 176.691 177.300 0.097 0.000 1.205 130 P CA -0.038 63.222 63.100 0.267 0.000 0.771 130 P CB 0.507 32.375 31.700 0.281 0.000 0.858 131 L N 2.904 124.125 121.223 -0.003 0.000 2.276 131 L HA 0.284 4.625 4.340 0.000 0.000 0.286 131 L C 0.871 177.753 176.870 0.020 0.000 1.061 131 L CA -0.307 54.376 54.840 -0.261 0.000 0.807 131 L CB 0.475 42.316 42.059 -0.362 0.000 1.177 131 L HN 0.303 nan 8.230 nan 0.000 0.429 132 E N 1.957 122.253 120.200 0.161 0.000 2.200 132 E HA 0.041 4.391 4.350 0.000 0.000 0.283 132 E C -0.172 176.503 176.600 0.126 0.000 1.015 132 E CA -0.636 55.857 56.400 0.154 0.000 0.819 132 E CB 1.528 31.337 29.700 0.182 0.000 1.081 132 E HN 0.497 nan 8.360 nan 0.000 0.397 133 D N 2.112 122.556 120.400 0.073 0.000 2.133 133 D HA -0.249 4.392 4.640 0.000 0.000 0.192 133 D C 1.583 177.923 176.300 0.066 0.000 1.001 133 D CA 1.568 55.599 54.000 0.052 0.000 0.844 133 D CB 0.076 40.889 40.800 0.022 0.000 0.944 133 D HN 0.463 nan 8.370 nan 0.000 0.447 134 Q N -0.848 118.991 119.800 0.064 0.000 2.435 134 Q HA 0.015 4.355 4.340 0.000 0.000 0.207 134 Q C -0.192 175.849 176.000 0.067 0.000 0.956 134 Q CA 0.057 55.892 55.803 0.053 0.000 0.917 134 Q CB 0.184 28.943 28.738 0.036 0.000 0.997 134 Q HN 0.123 nan 8.270 nan 0.000 0.497 135 L N 1.650 122.939 121.223 0.110 0.000 2.375 135 L HA 0.322 4.663 4.340 0.000 0.000 0.271 135 L C -2.166 174.782 176.870 0.131 0.000 1.107 135 L CA -2.089 52.819 54.840 0.113 0.000 0.806 135 L CB 0.751 42.903 42.059 0.156 0.000 1.146 135 L HN -0.017 nan 8.230 nan 0.000 0.447 136 P HA 0.101 nan 4.420 nan 0.000 0.271 136 P C 0.935 178.318 177.300 0.139 0.000 1.218 136 P CA -0.206 62.941 63.100 0.079 0.000 0.780 136 P CB 0.526 32.244 31.700 0.030 0.000 0.901 137 L N 1.794 123.097 121.223 0.133 0.000 2.081 137 L HA -0.185 4.155 4.340 0.000 0.000 0.212 137 L C 2.498 179.449 176.870 0.137 0.000 1.080 137 L CA 2.104 57.038 54.840 0.156 0.000 0.754 137 L CB -1.321 40.768 42.059 0.051 0.000 0.893 137 L HN 0.588 nan 8.230 nan 0.000 0.433 138 G N -0.718 108.117 108.800 0.057 0.000 2.498 138 G HA2 -0.190 3.771 3.960 0.000 0.000 0.219 138 G HA3 -0.190 3.771 3.960 0.000 0.000 0.219 138 G C 1.361 176.250 174.900 -0.018 0.000 1.119 138 G CA 0.202 45.314 45.100 0.019 0.000 0.766 138 G HN 0.291 nan 8.290 nan 0.000 0.552 139 E N -0.143 120.007 120.200 -0.084 0.000 2.418 139 E HA -0.017 4.333 4.350 0.000 0.000 0.197 139 E C 0.989 177.365 176.600 -0.374 0.000 1.026 139 E CA 0.446 56.687 56.400 -0.265 0.000 0.862 139 E CB -0.093 29.349 29.700 -0.431 0.000 0.799 139 E HN 0.683 nan 8.360 nan 0.000 0.518 140 Y N -0.488 119.830 120.300 0.031 0.000 2.458 140 Y HA 0.289 4.839 4.550 0.000 0.000 0.256 140 Y C 1.544 177.511 175.900 0.112 0.000 1.159 140 Y CA 0.266 58.417 58.100 0.084 0.000 1.261 140 Y CB 0.695 39.196 38.460 0.068 0.000 1.119 140 Y HN 0.070 nan 8.280 nan 0.000 0.524 141 G N 1.113 109.996 108.800 0.137 0.000 2.176 141 G HA2 -0.298 3.662 3.960 0.000 0.000 0.252 141 G HA3 -0.298 3.662 3.960 0.000 0.000 0.252 141 G C 0.044 174.989 174.900 0.076 0.000 1.024 141 G CA -0.044 45.131 45.100 0.124 0.000 0.755 141 G HN 0.272 nan 8.290 nan 0.000 0.507 142 L N -0.794 120.364 121.223 -0.108 0.000 2.514 142 L HA 0.363 4.703 4.340 0.000 0.000 0.280 142 L C 0.971 177.789 176.870 -0.086 0.000 1.223 142 L CA 0.548 55.221 54.840 -0.279 0.000 0.864 142 L CB 0.406 42.255 42.059 -0.351 0.000 1.118 142 L HN 0.208 nan 8.230 nan 0.000 0.494 143 K N 2.568 122.937 120.400 -0.053 0.000 2.395 143 K HA 0.484 4.804 4.320 0.000 0.000 0.245 143 K C -2.526 174.074 176.600 -0.001 0.000 1.017 143 K CA -1.890 54.399 56.287 0.003 0.000 0.852 143 K CB 1.326 33.855 32.500 0.048 0.000 1.311 143 K HN 0.208 nan 8.250 nan 0.000 0.452 144 P HA -0.002 nan 4.420 nan 0.000 0.261 144 P C -0.439 176.878 177.300 0.027 0.000 1.183 144 P CA 0.628 63.738 63.100 0.017 0.000 0.761 144 P CB 0.202 31.913 31.700 0.019 0.000 0.785 145 L N 0.319 121.559 121.223 0.029 0.000 4.232 145 L HA -0.246 4.094 4.340 0.000 0.000 0.415 145 L C 0.307 177.215 176.870 0.063 0.000 1.168 145 L CA 0.111 54.977 54.840 0.043 0.000 0.966 145 L CB -2.315 39.768 42.059 0.040 0.000 2.052 145 L HN 0.359 nan 8.230 nan 0.000 0.887 146 S N -0.225 115.508 115.700 0.055 0.000 2.568 146 S HA 0.242 4.712 4.470 0.000 0.000 0.282 146 S C 0.734 175.404 174.600 0.116 0.000 1.338 146 S CA 0.192 58.457 58.200 0.108 0.000 1.045 146 S CB 1.011 64.195 63.200 -0.025 0.000 0.873 146 S HN 0.232 nan 8.310 nan 0.000 0.516 147 T N 3.065 117.749 114.554 0.218 0.000 2.771 147 T HA 0.463 4.814 4.350 0.000 0.000 0.281 147 T C -0.349 174.514 174.700 0.272 0.000 0.982 147 T CA -0.457 61.768 62.100 0.209 0.000 0.978 147 T CB 0.914 69.911 68.868 0.215 0.000 0.930 147 T HN 0.297 nan 8.240 nan 0.000 0.447 148 V N 4.236 124.267 119.914 0.196 0.000 2.547 148 V HA 0.517 4.638 4.120 0.000 0.000 0.299 148 V C -0.593 175.679 176.094 0.297 0.000 1.040 148 V CA -0.932 61.474 62.300 0.178 0.000 0.913 148 V CB 1.346 33.174 31.823 0.008 0.000 0.992 148 V HN 0.681 nan 8.190 nan 0.000 0.449 149 F N 3.712 123.632 119.950 -0.050 0.000 2.394 149 F HA 0.492 5.019 4.527 0.000 0.000 0.340 149 F C 0.403 176.091 175.800 -0.186 0.000 1.105 149 F CA -1.314 56.611 58.000 -0.126 0.000 1.124 149 F CB 1.422 40.322 39.000 -0.167 0.000 1.145 149 F HN 0.326 nan 8.300 nan 0.000 0.505 150 M N 5.489 125.049 119.600 -0.067 0.000 2.069 150 M HA 0.315 4.795 4.480 0.000 0.000 0.349 150 M C -1.019 175.152 176.300 -0.216 0.000 1.194 150 M CA -0.266 54.934 55.300 -0.167 0.000 1.081 150 M CB -0.110 32.300 32.600 -0.316 0.000 1.500 150 M HN 0.393 nan 8.290 nan 0.000 0.438 151 N N 6.748 125.269 118.700 -0.299 0.000 2.439 151 N HA 0.330 5.070 4.740 0.000 0.000 0.249 151 N C -0.822 174.612 175.510 -0.127 0.000 1.003 151 N CA -0.256 52.551 53.050 -0.404 0.000 0.942 151 N CB 1.531 39.397 38.487 -1.036 0.000 1.115 151 N HN 0.725 nan 8.380 nan 0.000 0.505 152 L N 1.552 122.775 121.223 -0.001 0.000 2.426 152 L HA 0.233 4.573 4.340 0.000 0.000 0.271 152 L C 1.188 178.191 176.870 0.221 0.000 1.169 152 L CA -0.259 54.657 54.840 0.128 0.000 0.836 152 L CB 0.610 42.706 42.059 0.061 0.000 1.112 152 L HN 0.320 nan 8.230 nan 0.000 0.465 153 R N 3.759 124.414 120.500 0.258 0.000 2.221 153 R HA 0.537 4.877 4.340 0.000 0.000 0.327 153 R C -1.366 175.015 176.300 0.135 0.000 1.033 153 R CA -0.457 55.771 56.100 0.214 0.000 0.887 153 R CB 0.526 30.942 30.300 0.193 0.000 1.057 153 R HN 0.549 nan 8.270 nan 0.000 0.455 154 L N 5.378 126.665 121.223 0.106 0.000 2.313 154 L HA 0.594 4.934 4.340 0.000 0.000 0.283 154 L C 0.029 176.933 176.870 0.056 0.000 1.013 154 L CA -0.801 54.082 54.840 0.072 0.000 0.816 154 L CB 1.848 43.943 42.059 0.060 0.000 1.236 154 L HN 0.634 nan 8.230 nan 0.000 0.419 155 R N 1.573 122.100 120.500 0.046 0.000 2.854 155 R HA 0.931 5.271 4.340 0.000 0.000 0.271 155 R C -0.348 175.969 176.300 0.027 0.000 0.996 155 R CA -0.933 55.188 56.100 0.034 0.000 0.961 155 R CB 2.403 32.722 30.300 0.032 0.000 1.182 155 R HN 0.793 nan 8.270 nan 0.000 0.479 156 G N 0.000 108.813 108.800 0.022 0.000 0.000 156 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 156 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 156 G CA 0.000 45.111 45.100 0.018 0.000 0.000 156 G HN 0.000 nan 8.290 nan 0.000 0.000