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 1cf7_1_B DATA FIRST_RESID 68 DATA SEQUENCE GKGLRHFSMK VCEKVQRKGT TSYNEVADEL VSEFTNSNNH LAADSAYDQK DATA SEQUENCE NIRRRVYDAL NVLMAMNIIS KEKKEIKWIG LP 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 68 G HA2 0.000 nan 3.960 nan 0.000 0.244 68 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 68 G C 0.000 174.610 174.900 -0.483 0.000 0.946 68 G CA 0.000 44.838 45.100 -0.436 0.000 0.502 69 K N -0.807 119.416 120.400 -0.295 0.000 2.056 69 K HA 0.584 4.904 4.320 0.000 0.000 0.252 69 K C -0.149 176.347 176.600 -0.172 0.000 0.900 69 K CA -0.267 55.874 56.287 -0.243 0.000 0.763 69 K CB 1.913 34.447 32.500 0.056 0.000 1.558 69 K HN 1.568 nan 8.250 nan 0.000 0.448 70 G N 0.815 109.603 108.800 -0.020 0.000 2.716 70 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 70 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 70 G C 0.277 175.222 174.900 0.075 0.000 1.337 70 G CA -0.180 44.952 45.100 0.052 0.000 0.829 70 G HN 0.512 nan 8.290 nan 0.000 0.599 71 L N 0.761 122.066 121.223 0.137 0.000 2.021 71 L HA -0.192 4.149 4.340 0.000 0.000 0.215 71 L C 3.109 180.032 176.870 0.088 0.000 1.074 71 L CA 2.905 57.837 54.840 0.152 0.000 0.760 71 L CB -0.267 41.858 42.059 0.110 0.000 0.889 71 L HN 0.872 nan 8.230 nan 0.000 0.433 72 R N -1.132 119.396 120.500 0.048 0.000 2.103 72 R HA -0.270 4.071 4.340 0.000 0.000 0.242 72 R C 2.519 178.814 176.300 -0.008 0.000 1.142 72 R CA 1.976 58.091 56.100 0.025 0.000 0.960 72 R CB -0.478 29.837 30.300 0.026 0.000 0.858 72 R HN 0.543 nan 8.270 nan 0.000 0.439 73 H N -0.922 118.051 119.070 -0.161 0.000 2.470 73 H HA -0.074 4.482 4.556 0.000 0.000 0.289 73 H C 1.142 176.309 175.328 -0.267 0.000 1.033 73 H CA 1.271 57.165 56.048 -0.257 0.000 1.331 73 H CB 0.137 29.663 29.762 -0.393 0.000 1.414 73 H HN 0.229 nan 8.280 nan 0.000 0.545 74 F N 0.821 120.696 119.950 -0.124 0.000 2.416 74 F HA 0.010 4.537 4.527 -0.000 0.000 0.296 74 F C 2.774 178.492 175.800 -0.137 0.000 1.099 74 F CA 0.585 58.483 58.000 -0.171 0.000 1.427 74 F CB -0.321 38.639 39.000 -0.066 0.000 1.079 74 F HN 0.083 nan 8.300 nan 0.000 0.536 75 S N -0.024 115.716 115.700 0.066 0.000 2.399 75 S HA -0.205 4.265 4.470 0.000 0.000 0.231 75 S C 2.123 176.722 174.600 -0.001 0.000 1.022 75 S CA 1.070 59.296 58.200 0.043 0.000 0.983 75 S CB -0.353 62.875 63.200 0.047 0.000 0.803 75 S HN 0.404 nan 8.310 nan 0.000 0.480 76 M N 0.880 120.444 119.600 -0.060 0.000 2.200 76 M HA -0.042 4.438 4.480 0.000 0.000 0.265 76 M C 1.638 177.883 176.300 -0.092 0.000 1.066 76 M CA 1.230 56.486 55.300 -0.073 0.000 1.127 76 M CB -0.044 32.496 32.600 -0.101 0.000 1.379 76 M HN 0.010 nan 8.290 nan 0.000 0.420 77 K N 0.123 120.445 120.400 -0.131 0.000 2.026 77 K HA -0.080 4.240 4.320 0.000 0.000 0.208 77 K C 1.939 178.505 176.600 -0.057 0.000 1.048 77 K CA 1.222 57.457 56.287 -0.087 0.000 0.929 77 K CB -1.012 31.466 32.500 -0.036 0.000 0.713 77 K HN 0.286 nan 8.250 nan 0.000 0.439 78 V N 0.914 120.808 119.914 -0.033 0.000 2.233 78 V HA -0.306 3.815 4.120 0.000 0.000 0.247 78 V C 2.610 178.682 176.094 -0.036 0.000 1.050 78 V CA 1.863 64.142 62.300 -0.035 0.000 1.010 78 V CB -0.575 31.243 31.823 -0.007 0.000 0.637 78 V HN 0.403 nan 8.190 nan 0.000 0.444 79 C N 0.023 119.317 119.300 -0.010 0.000 2.411 79 C HA -0.163 4.297 4.460 0.000 0.000 0.279 79 C C 2.659 177.548 174.990 -0.168 0.000 1.288 79 C CA 1.546 60.565 59.018 0.001 0.000 1.764 79 C CB -1.121 26.666 27.740 0.078 0.000 1.974 79 C HN 0.668 nan 8.230 nan 0.000 0.498 80 E N 0.080 120.190 120.200 -0.151 0.000 2.046 80 E HA -0.188 4.162 4.350 0.000 0.000 0.190 80 E C 2.140 178.601 176.600 -0.233 0.000 0.982 80 E CA 1.039 57.318 56.400 -0.201 0.000 0.800 80 E CB -0.155 29.469 29.700 -0.127 0.000 0.756 80 E HN 0.415 nan 8.360 nan 0.000 0.449 81 K N 0.825 121.127 120.400 -0.162 0.000 2.001 81 K HA -0.176 4.144 4.320 0.000 0.000 0.214 81 K C 2.013 178.508 176.600 -0.174 0.000 1.050 81 K CA 1.184 57.386 56.287 -0.143 0.000 0.934 81 K CB -0.634 31.803 32.500 -0.105 0.000 0.718 81 K HN -0.053 nan 8.250 nan 0.000 0.443 82 V N 0.830 120.644 119.914 -0.167 0.000 2.255 82 V HA -0.305 3.815 4.120 0.000 0.000 0.247 82 V C 2.558 178.458 176.094 -0.323 0.000 1.051 82 V CA 2.312 64.532 62.300 -0.133 0.000 1.018 82 V CB -0.571 31.267 31.823 0.025 0.000 0.641 82 V HN 0.510 nan 8.190 nan 0.000 0.445 83 Q N 0.142 119.462 119.800 -0.801 0.000 2.030 83 Q HA -0.298 4.042 4.340 0.000 0.000 0.204 83 Q C 2.442 178.083 176.000 -0.598 0.000 0.986 83 Q CA 2.343 57.336 55.803 -1.350 0.000 0.843 83 Q CB -0.218 27.424 28.738 -1.828 0.000 0.904 83 Q HN 0.562 nan 8.270 nan 0.000 0.420 84 R N 0.094 120.353 120.500 -0.401 0.000 2.159 84 R HA -0.116 4.224 4.340 0.000 0.000 0.237 84 R C 1.558 177.766 176.300 -0.152 0.000 1.131 84 R CA 1.611 57.574 56.100 -0.228 0.000 0.982 84 R CB 0.129 30.327 30.300 -0.170 0.000 0.868 84 R HN 0.127 nan 8.270 nan 0.000 0.453 85 K N -1.423 118.892 120.400 -0.141 0.000 2.361 85 K HA 0.147 4.467 4.320 0.000 0.000 0.194 85 K C 1.150 177.727 176.600 -0.039 0.000 1.032 85 K CA 0.493 56.735 56.287 -0.075 0.000 1.048 85 K CB 0.755 33.219 32.500 -0.059 0.000 0.842 85 K HN 0.417 nan 8.250 nan 0.000 0.526 86 G N 1.302 110.078 108.800 -0.041 0.000 4.236 86 G HA2 -0.316 3.644 3.960 0.000 0.000 0.222 86 G HA3 -0.316 3.644 3.960 0.000 0.000 0.222 86 G C 0.381 175.332 174.900 0.085 0.000 1.354 86 G CA 1.163 46.292 45.100 0.048 0.000 0.966 86 G HN 0.348 nan 8.290 nan 0.000 0.624 87 T N 0.202 114.785 114.554 0.047 0.000 2.886 87 T HA 0.700 5.050 4.350 0.000 0.000 0.292 87 T C -0.350 174.367 174.700 0.029 0.000 1.012 87 T CA 0.591 62.721 62.100 0.051 0.000 0.982 87 T CB 2.389 71.283 68.868 0.044 0.000 1.018 87 T HN 1.008 nan 8.240 nan 0.000 0.451 88 T N 0.592 115.167 114.554 0.034 0.000 2.658 88 T HA 0.690 5.040 4.350 0.000 0.000 0.306 88 T C -1.568 173.149 174.700 0.029 0.000 1.544 88 T CA -0.327 61.783 62.100 0.017 0.000 0.991 88 T CB 0.996 69.860 68.868 -0.006 0.000 1.774 88 T HN 0.865 nan 8.240 nan 0.000 0.479 89 S N -0.168 115.542 115.700 0.018 0.000 2.599 89 S HA 0.510 4.980 4.470 0.000 0.000 0.287 89 S C 0.590 175.205 174.600 0.024 0.000 1.105 89 S CA -0.395 57.832 58.200 0.045 0.000 0.899 89 S CB 1.208 64.440 63.200 0.054 0.000 1.100 89 S HN 0.871 nan 8.310 nan 0.000 0.482 90 Y N 2.347 122.628 120.300 -0.031 0.000 2.069 90 Y HA -0.245 4.305 4.550 0.000 0.000 0.278 90 Y C 2.076 177.916 175.900 -0.099 0.000 1.175 90 Y CA 2.557 60.608 58.100 -0.083 0.000 1.134 90 Y CB -0.576 37.845 38.460 -0.065 0.000 0.965 90 Y HN 0.776 nan 8.280 nan 0.000 0.498 91 N N 0.218 118.928 118.700 0.016 0.000 2.188 91 N HA -0.203 4.537 4.740 0.000 0.000 0.184 91 N C 1.905 177.328 175.510 -0.146 0.000 1.018 91 N CA 1.518 54.522 53.050 -0.077 0.000 0.858 91 N CB -0.298 38.238 38.487 0.082 0.000 0.989 91 N HN 0.635 nan 8.380 nan 0.000 0.426 92 E N 0.900 121.041 120.200 -0.097 0.000 2.072 92 E HA -0.104 4.246 4.350 0.000 0.000 0.191 92 E C 1.940 178.454 176.600 -0.144 0.000 0.985 92 E CA 0.754 57.098 56.400 -0.092 0.000 0.801 92 E CB 0.212 29.880 29.700 -0.054 0.000 0.750 92 E HN -0.014 nan 8.360 nan 0.000 0.452 93 V N 1.424 121.226 119.914 -0.187 0.000 2.233 93 V HA -0.304 3.816 4.120 0.000 0.000 0.247 93 V C 2.503 178.427 176.094 -0.283 0.000 1.050 93 V CA 2.034 64.205 62.300 -0.215 0.000 1.010 93 V CB -0.995 30.692 31.823 -0.227 0.000 0.637 93 V HN 0.478 nan 8.190 nan 0.000 0.444 94 A N -0.047 122.497 122.820 -0.460 0.000 1.883 94 A HA -0.270 4.050 4.320 0.000 0.000 0.217 94 A C 2.002 179.415 177.584 -0.286 0.000 1.186 94 A CA 2.106 53.858 52.037 -0.475 0.000 0.624 94 A CB -0.777 17.761 19.000 -0.771 0.000 0.822 94 A HN 0.565 nan 8.150 nan 0.000 0.444 95 D N -0.230 120.036 120.400 -0.223 0.000 2.149 95 D HA -0.148 4.492 4.640 0.000 0.000 0.198 95 D C 1.885 178.123 176.300 -0.104 0.000 0.990 95 D CA 1.463 55.383 54.000 -0.133 0.000 0.839 95 D CB -0.395 40.349 40.800 -0.092 0.000 0.948 95 D HN 0.652 nan 8.370 nan 0.000 0.460 96 E N 0.045 120.182 120.200 -0.106 0.000 2.152 96 E HA -0.050 4.300 4.350 0.000 0.000 0.192 96 E C 2.348 178.916 176.600 -0.053 0.000 0.983 96 E CA 0.245 56.603 56.400 -0.070 0.000 0.818 96 E CB 0.068 29.727 29.700 -0.067 0.000 0.758 96 E HN 0.311 nan 8.360 nan 0.000 0.467 97 L N 0.429 121.601 121.223 -0.085 0.000 2.109 97 L HA -0.121 4.219 4.340 0.000 0.000 0.207 97 L C 2.470 179.332 176.870 -0.014 0.000 1.086 97 L CA 0.595 55.410 54.840 -0.041 0.000 0.760 97 L CB -0.406 41.585 42.059 -0.114 0.000 0.910 97 L HN 0.038 nan 8.230 nan 0.000 0.437 98 V N -0.757 119.106 119.914 -0.086 0.000 2.295 98 V HA -0.291 3.829 4.120 0.000 0.000 0.246 98 V C 2.737 178.842 176.094 0.018 0.000 1.049 98 V CA 2.061 64.327 62.300 -0.058 0.000 1.024 98 V CB -0.318 31.446 31.823 -0.099 0.000 0.648 98 V HN 0.423 nan 8.190 nan 0.000 0.447 99 S N -0.729 114.966 115.700 -0.008 0.000 2.370 99 S HA -0.259 4.211 4.470 0.000 0.000 0.226 99 S C 1.955 176.563 174.600 0.013 0.000 1.033 99 S CA 2.119 60.316 58.200 -0.006 0.000 1.011 99 S CB -0.225 62.964 63.200 -0.018 0.000 0.852 99 S HN 0.721 nan 8.310 nan 0.000 0.457 100 E N -0.480 119.747 120.200 0.045 0.000 2.047 100 E HA -0.106 4.244 4.350 0.000 0.000 0.191 100 E C 1.779 178.439 176.600 0.100 0.000 0.987 100 E CA 1.369 57.807 56.400 0.064 0.000 0.799 100 E CB -0.301 29.451 29.700 0.086 0.000 0.752 100 E HN 0.643 nan 8.360 nan 0.000 0.449 101 F N 1.525 121.479 119.950 0.007 0.000 2.095 101 F HA -0.231 4.297 4.527 0.000 0.000 0.298 101 F C 2.385 178.093 175.800 -0.153 0.000 1.104 101 F CA 1.645 59.657 58.000 0.021 0.000 1.232 101 F CB -0.358 38.702 39.000 0.101 0.000 0.987 101 F HN -0.099 nan 8.300 nan 0.000 0.475 102 T N 0.114 114.646 114.554 -0.036 0.000 2.881 102 T HA -0.189 4.161 4.350 0.000 0.000 0.270 102 T C 1.197 175.692 174.700 -0.341 0.000 1.068 102 T CA 1.634 63.472 62.100 -0.437 0.000 1.131 102 T CB -0.433 68.312 68.868 -0.205 0.000 0.871 102 T HN 0.215 nan 8.240 nan 0.000 0.479 103 N N 1.058 119.668 118.700 -0.150 0.000 2.314 103 N HA 0.143 4.883 4.740 0.000 0.000 0.200 103 N C 0.159 175.622 175.510 -0.078 0.000 1.135 103 N CA -0.109 52.890 53.050 -0.086 0.000 0.835 103 N CB 0.228 38.690 38.487 -0.042 0.000 0.989 103 N HN 0.168 nan 8.380 nan 0.000 0.478 104 S N 1.022 116.642 115.700 -0.133 0.000 2.560 104 S HA -0.042 4.428 4.470 0.000 0.000 0.284 104 S C 1.587 176.154 174.600 -0.055 0.000 1.327 104 S CA -0.544 57.584 58.200 -0.119 0.000 1.055 104 S CB 0.435 63.493 63.200 -0.237 0.000 0.868 104 S HN 0.478 nan 8.310 nan 0.000 0.506 105 N N 4.006 122.679 118.700 -0.046 0.000 2.223 105 N HA -0.207 4.533 4.740 0.000 0.000 0.185 105 N C 0.753 176.250 175.510 -0.021 0.000 1.016 105 N CA 1.827 54.862 53.050 -0.025 0.000 0.863 105 N CB -0.993 37.478 38.487 -0.026 0.000 0.983 105 N HN 0.861 nan 8.380 nan 0.000 0.429 106 N N -0.682 117.994 118.700 -0.040 0.000 2.313 106 N HA -0.073 4.667 4.740 0.000 0.000 0.207 106 N C 0.059 175.545 175.510 -0.039 0.000 1.141 106 N CA -0.402 52.621 53.050 -0.044 0.000 0.830 106 N CB -0.285 38.164 38.487 -0.062 0.000 1.008 106 N HN 0.279 nan 8.380 nan 0.000 0.481 107 H N 0.678 119.675 119.070 -0.121 0.000 2.467 107 H HA 0.286 4.842 4.556 0.000 0.000 0.331 107 H C -0.911 174.391 175.328 -0.043 0.000 1.120 107 H CA -0.606 55.376 56.048 -0.111 0.000 1.270 107 H CB 0.990 30.650 29.762 -0.170 0.000 1.466 107 H HN -0.008 nan 8.280 nan 0.000 0.504 108 L N 4.511 125.354 121.223 -0.634 0.000 2.287 108 L HA 0.228 4.568 4.340 0.000 0.000 0.287 108 L C 1.641 178.345 176.870 -0.276 0.000 1.022 108 L CA -0.149 54.493 54.840 -0.330 0.000 0.814 108 L CB 0.483 42.411 42.059 -0.219 0.000 1.217 108 L HN 0.865 nan 8.230 nan 0.000 0.420 109 A N 3.971 126.798 122.820 0.011 0.000 1.997 109 A HA -0.227 4.093 4.320 0.000 0.000 0.221 109 A C 2.152 179.805 177.584 0.115 0.000 1.172 109 A CA 2.089 54.202 52.037 0.126 0.000 0.645 109 A CB -0.273 18.783 19.000 0.094 0.000 0.813 109 A HN 0.851 nan 8.150 nan 0.000 0.454 110 A N -0.526 122.325 122.820 0.053 0.000 2.015 110 A HA -0.109 4.211 4.320 0.000 0.000 0.219 110 A C 1.440 179.118 177.584 0.155 0.000 1.163 110 A CA 1.583 53.671 52.037 0.085 0.000 0.646 110 A CB -0.322 18.693 19.000 0.025 0.000 0.806 110 A HN 0.480 nan 8.150 nan 0.000 0.448 111 D N -0.397 120.058 120.400 0.091 0.000 2.340 111 D HA 0.069 4.709 4.640 0.000 0.000 0.220 111 D C 1.643 178.193 176.300 0.417 0.000 1.039 111 D CA 0.604 54.714 54.000 0.184 0.000 0.866 111 D CB 0.179 40.979 40.800 0.001 0.000 0.913 111 D HN 0.358 nan 8.370 nan 0.000 0.523 112 S N 0.980 116.917 115.700 0.395 0.000 2.368 112 S HA -0.137 4.333 4.470 0.000 0.000 0.225 112 S C 2.208 176.934 174.600 0.210 0.000 1.030 112 S CA 1.006 59.417 58.200 0.352 0.000 0.999 112 S CB -0.045 63.310 63.200 0.258 0.000 0.844 112 S HN 0.388 nan 8.310 nan 0.000 0.459 113 A N 1.026 123.918 122.820 0.121 0.000 1.883 113 A HA -0.022 4.298 4.320 0.000 0.000 0.217 113 A C 0.691 178.171 177.584 -0.173 0.000 1.186 113 A CA 1.107 53.080 52.037 -0.107 0.000 0.624 113 A CB -0.776 18.044 19.000 -0.299 0.000 0.822 113 A HN 0.488 nan 8.150 nan 0.000 0.444 114 Y N -1.358 118.977 120.300 0.058 0.000 2.299 114 Y HA 0.425 4.975 4.550 0.000 0.000 0.335 114 Y C 1.272 177.206 175.900 0.056 0.000 1.287 114 Y CA -0.386 57.741 58.100 0.045 0.000 1.424 114 Y CB 0.279 38.770 38.460 0.051 0.000 1.326 114 Y HN 0.423 nan 8.280 nan 0.000 0.567 115 D N -1.819 118.684 120.400 0.171 0.000 3.598 115 D HA -0.306 4.334 4.640 0.000 0.000 0.217 115 D C 1.672 177.929 176.300 -0.071 0.000 1.006 115 D CA 1.764 55.794 54.000 0.049 0.000 2.236 115 D CB -1.214 39.730 40.800 0.238 0.000 1.213 115 D HN 0.696 nan 8.370 nan 0.000 0.510 116 Q N 1.176 120.971 119.800 -0.009 0.000 2.030 116 Q HA -0.205 4.136 4.340 0.000 0.000 0.204 116 Q C 1.839 177.792 176.000 -0.078 0.000 0.986 116 Q CA 2.082 57.848 55.803 -0.061 0.000 0.843 116 Q CB 0.014 28.735 28.738 -0.028 0.000 0.904 116 Q HN 0.413 nan 8.270 nan 0.000 0.420 117 K N 0.249 120.621 120.400 -0.046 0.000 2.032 117 K HA -0.157 4.163 4.320 0.000 0.000 0.209 117 K C 2.058 178.639 176.600 -0.032 0.000 1.048 117 K CA 1.308 57.577 56.287 -0.030 0.000 0.927 117 K CB -0.323 32.163 32.500 -0.024 0.000 0.712 117 K HN 0.344 nan 8.250 nan 0.000 0.441 118 N N 1.286 119.961 118.700 -0.041 0.000 2.120 118 N HA -0.119 4.621 4.740 0.000 0.000 0.188 118 N C 1.897 177.301 175.510 -0.177 0.000 1.024 118 N CA 0.995 54.010 53.050 -0.059 0.000 0.852 118 N CB 0.008 38.482 38.487 -0.022 0.000 1.003 118 N HN 0.132 nan 8.380 nan 0.000 0.424 119 I N 1.027 121.402 120.570 -0.325 0.000 2.226 119 I HA -0.239 3.931 4.170 0.000 0.000 0.245 119 I C 2.494 178.386 176.117 -0.374 0.000 1.100 119 I CA 0.893 61.846 61.300 -0.579 0.000 1.374 119 I CB -0.213 37.372 38.000 -0.692 0.000 1.057 119 I HN 0.094 nan 8.210 nan 0.000 0.413 120 R N 0.337 120.710 120.500 -0.211 0.000 2.091 120 R HA -0.228 4.112 4.340 0.000 0.000 0.238 120 R C 2.441 178.768 176.300 0.045 0.000 1.136 120 R CA 1.573 57.624 56.100 -0.082 0.000 0.959 120 R CB -0.343 29.982 30.300 0.040 0.000 0.856 120 R HN 0.172 nan 8.270 nan 0.000 0.437 121 R N 0.787 121.331 120.500 0.074 0.000 2.115 121 R HA -0.011 4.329 4.340 0.000 0.000 0.226 121 R C 1.981 178.359 176.300 0.130 0.000 1.100 121 R CA 1.257 57.468 56.100 0.185 0.000 0.980 121 R CB -0.081 30.288 30.300 0.115 0.000 0.875 121 R HN 0.004 nan 8.270 nan 0.000 0.445 122 R N 0.033 120.530 120.500 -0.005 0.000 2.081 122 R HA -0.024 4.316 4.340 0.000 0.000 0.235 122 R C 2.202 178.496 176.300 -0.009 0.000 1.131 122 R CA 1.424 57.522 56.100 -0.003 0.000 0.960 122 R CB -1.143 29.114 30.300 -0.072 0.000 0.856 122 R HN 0.178 nan 8.270 nan 0.000 0.436 123 V N 0.883 120.718 119.914 -0.130 0.000 2.453 123 V HA -0.279 3.841 4.120 0.000 0.000 0.252 123 V C 2.023 178.095 176.094 -0.037 0.000 1.068 123 V CA 1.649 63.858 62.300 -0.152 0.000 1.070 123 V CB -0.692 30.917 31.823 -0.358 0.000 0.664 123 V HN 0.175 nan 8.190 nan 0.000 0.461 124 Y N 0.410 120.804 120.300 0.157 0.000 2.145 124 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 124 Y C 2.514 178.459 175.900 0.075 0.000 1.145 124 Y CA 1.560 59.736 58.100 0.127 0.000 1.148 124 Y CB -0.674 37.826 38.460 0.065 0.000 0.981 124 Y HN 0.292 nan 8.280 nan 0.000 0.507 125 D N -0.357 120.165 120.400 0.203 0.000 2.123 125 D HA -0.183 4.457 4.640 0.000 0.000 0.196 125 D C 2.258 178.622 176.300 0.107 0.000 0.992 125 D CA 1.468 55.548 54.000 0.134 0.000 0.833 125 D CB -0.512 40.354 40.800 0.110 0.000 0.954 125 D HN 0.335 nan 8.370 nan 0.000 0.455 126 A N 0.816 123.693 122.820 0.095 0.000 1.845 126 A HA -0.134 4.186 4.320 0.000 0.000 0.215 126 A C 2.459 180.092 177.584 0.082 0.000 1.195 126 A CA 1.029 53.113 52.037 0.080 0.000 0.616 126 A CB -0.979 18.062 19.000 0.067 0.000 0.832 126 A HN 0.200 nan 8.150 nan 0.000 0.443 127 L N -0.111 121.163 121.223 0.086 0.000 2.021 127 L HA -0.302 4.038 4.340 0.000 0.000 0.215 127 L C 2.319 179.248 176.870 0.099 0.000 1.074 127 L CA 1.737 56.636 54.840 0.098 0.000 0.760 127 L CB -0.780 41.352 42.059 0.122 0.000 0.889 127 L HN 0.383 nan 8.230 nan 0.000 0.433 128 N N -0.517 118.248 118.700 0.108 0.000 2.223 128 N HA -0.149 4.591 4.740 0.000 0.000 0.185 128 N C 1.761 177.309 175.510 0.063 0.000 1.016 128 N CA 1.613 54.714 53.050 0.086 0.000 0.863 128 N CB -0.462 38.078 38.487 0.088 0.000 0.983 128 N HN 0.446 nan 8.380 nan 0.000 0.429 129 V N -1.678 118.274 119.914 0.062 0.000 2.535 129 V HA 0.067 4.188 4.120 0.000 0.000 0.246 129 V C 2.024 178.145 176.094 0.045 0.000 1.045 129 V CA 0.705 63.034 62.300 0.048 0.000 1.058 129 V CB -0.644 31.207 31.823 0.046 0.000 0.689 129 V HN -0.001 nan 8.190 nan 0.000 0.461 130 L N -0.098 121.160 121.223 0.058 0.000 2.079 130 L HA -0.122 4.218 4.340 0.000 0.000 0.210 130 L C 2.596 179.491 176.870 0.042 0.000 1.081 130 L CA 2.771 57.647 54.840 0.060 0.000 0.752 130 L CB -0.752 41.361 42.059 0.090 0.000 0.896 130 L HN 0.466 nan 8.230 nan 0.000 0.433 131 M N -1.539 118.089 119.600 0.046 0.000 2.064 131 M HA -0.189 4.291 4.480 0.000 0.000 0.260 131 M C 2.122 178.431 176.300 0.015 0.000 1.073 131 M CA 2.054 57.374 55.300 0.034 0.000 1.124 131 M CB -0.168 32.460 32.600 0.046 0.000 1.326 131 M HN 0.226 nan 8.290 nan 0.000 0.410 132 A N -0.025 122.806 122.820 0.019 0.000 2.131 132 A HA -0.141 4.179 4.320 0.000 0.000 0.220 132 A C 1.846 179.430 177.584 0.000 0.000 1.158 132 A CA 1.232 53.275 52.037 0.010 0.000 0.665 132 A CB -0.597 18.412 19.000 0.015 0.000 0.795 132 A HN 0.594 nan 8.150 nan 0.000 0.460 133 M N -1.577 118.022 119.600 -0.002 0.000 2.495 133 M HA 0.075 4.555 4.480 0.000 0.000 0.237 133 M C 0.711 176.988 176.300 -0.038 0.000 1.131 133 M CA 0.439 55.730 55.300 -0.014 0.000 1.032 133 M CB -0.952 31.645 32.600 -0.005 0.000 1.513 133 M HN 0.591 nan 8.290 nan 0.000 0.488 134 N N 0.361 119.036 118.700 -0.041 0.000 2.776 134 N HA -0.189 4.551 4.740 0.000 0.000 0.250 134 N C 0.254 175.688 175.510 -0.128 0.000 1.112 134 N CA 0.481 53.489 53.050 -0.069 0.000 0.733 134 N CB -1.406 37.042 38.487 -0.066 0.000 1.097 134 N HN 0.453 nan 8.380 nan 0.000 0.558 135 I N -0.434 120.059 120.570 -0.128 0.000 3.228 135 I HA 0.122 4.292 4.170 0.000 0.000 0.279 135 I C 1.249 177.178 176.117 -0.313 0.000 1.221 135 I CA 0.609 61.756 61.300 -0.255 0.000 1.458 135 I CB -0.072 37.844 38.000 -0.141 0.000 1.105 135 I HN 0.327 nan 8.210 nan 0.000 0.445 136 I N -5.508 115.000 120.570 -0.103 0.000 3.264 136 I HA 0.450 4.620 4.170 0.000 0.000 0.315 136 I C 0.502 176.621 176.117 0.003 0.000 1.154 136 I CA -0.671 60.625 61.300 -0.007 0.000 0.962 136 I CB 1.840 39.923 38.000 0.138 0.000 1.265 136 I HN -0.388 nan 8.210 nan 0.000 0.463 137 S N 0.236 115.959 115.700 0.038 0.000 2.294 137 S HA 0.031 4.501 4.470 0.000 0.000 0.203 137 S C 0.159 174.784 174.600 0.041 0.000 1.022 137 S CA 1.067 59.286 58.200 0.032 0.000 0.955 137 S CB -0.275 62.949 63.200 0.040 0.000 0.943 137 S HN 0.743 nan 8.310 nan 0.000 0.472 138 K N 2.425 122.860 120.400 0.058 0.000 5.728 138 K HA -0.183 4.137 4.320 0.000 0.000 0.427 138 K C -1.176 175.451 176.600 0.045 0.000 1.056 138 K CA 0.911 57.235 56.287 0.062 0.000 1.274 138 K CB -1.652 30.891 32.500 0.072 0.000 1.831 138 K HN 0.600 nan 8.250 nan 0.000 0.384 139 E N 3.326 123.550 120.200 0.040 0.000 2.518 139 E HA 0.323 4.673 4.350 0.000 0.000 0.240 139 E C -0.687 175.929 176.600 0.028 0.000 0.996 139 E CA -1.135 55.283 56.400 0.029 0.000 0.768 139 E CB 1.185 30.899 29.700 0.023 0.000 1.329 139 E HN 0.351 nan 8.360 nan 0.000 0.408 140 K N 2.407 122.823 120.400 0.027 0.000 3.372 140 K HA -0.269 4.051 4.320 0.000 0.000 0.272 140 K C -0.453 176.166 176.600 0.031 0.000 1.037 140 K CA 1.102 57.403 56.287 0.023 0.000 0.777 140 K CB -1.581 30.928 32.500 0.016 0.000 1.347 140 K HN 0.743 nan 8.250 nan 0.000 0.460 141 K N -1.555 118.872 120.400 0.044 0.000 3.583 141 K HA -0.213 4.107 4.320 0.000 0.000 0.287 141 K C -0.316 176.320 176.600 0.060 0.000 1.269 141 K CA 1.850 58.171 56.287 0.057 0.000 0.998 141 K CB -1.139 31.389 32.500 0.046 0.000 1.284 141 K HN 0.730 nan 8.250 nan 0.000 0.472 142 E N 0.935 121.166 120.200 0.051 0.000 2.113 142 E HA 0.443 4.793 4.350 0.000 0.000 0.273 142 E C -0.793 175.841 176.600 0.057 0.000 0.924 142 E CA -0.517 55.912 56.400 0.049 0.000 0.764 142 E CB 0.647 30.370 29.700 0.038 0.000 1.104 142 E HN 0.206 nan 8.360 nan 0.000 0.406 143 I N 4.920 125.529 120.570 0.065 0.000 2.354 143 I HA 0.324 4.494 4.170 0.000 0.000 0.292 143 I C -0.222 175.947 176.117 0.087 0.000 0.989 143 I CA -0.541 60.805 61.300 0.077 0.000 1.188 143 I CB 1.298 39.347 38.000 0.082 0.000 1.342 143 I HN 0.348 nan 8.210 nan 0.000 0.457 144 K N 5.768 126.229 120.400 0.101 0.000 2.426 144 K HA 0.305 4.625 4.320 0.000 0.000 0.251 144 K C -1.114 175.607 176.600 0.202 0.000 0.941 144 K CA -0.802 55.564 56.287 0.132 0.000 0.808 144 K CB 2.654 35.207 32.500 0.088 0.000 1.265 144 K HN 0.568 nan 8.250 nan 0.000 0.432 145 W N 4.127 125.429 121.300 0.003 0.000 2.126 145 W HA 0.066 4.726 4.660 0.000 0.000 0.346 145 W C -0.591 175.931 176.519 0.004 0.000 1.279 145 W CA -0.188 57.158 57.345 0.002 0.000 1.259 145 W CB 0.546 30.006 29.460 0.000 0.000 1.133 145 W HN 0.447 nan 8.180 nan 0.000 0.592 146 I N 1.910 121.922 120.570 -0.930 0.000 2.794 146 I HA 0.524 4.694 4.170 0.000 0.000 0.300 146 I C 0.544 175.917 176.117 -1.239 0.000 0.625 146 I CA 0.057 60.898 61.300 -0.766 0.000 3.000 146 I CB 0.052 37.775 38.000 -0.463 0.000 1.552 146 I HN 0.502 nan 8.210 nan 0.000 0.526 147 G N 0.452 108.602 108.800 -1.084 0.000 2.596 147 G HA2 0.418 4.378 3.960 0.000 0.000 0.296 147 G HA3 0.418 4.378 3.960 0.000 0.000 0.296 147 G C 0.081 174.731 174.900 -0.416 0.000 1.513 147 G CA -0.588 44.062 45.100 -0.751 0.000 0.851 147 G HN 0.214 nan 8.290 nan 0.000 0.548 148 L N 0.004 121.119 121.223 -0.180 0.000 2.011 148 L HA -0.091 4.249 4.340 0.000 0.000 0.225 148 L C -0.253 176.588 176.870 -0.049 0.000 1.084 148 L CA 1.686 56.498 54.840 -0.046 0.000 0.791 148 L CB -1.626 40.466 42.059 0.055 0.000 0.898 148 L HN 0.401 nan 8.230 nan 0.000 0.440 149 P HA 0.000 nan 4.420 nan 0.000 0.216 149 P CA 0.000 63.079 63.100 -0.035 0.000 0.800 149 P CB 0.000 31.682 31.700 -0.030 0.000 0.726