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 2zkr_1_s DATA FIRST_RESID 76 DATA SEQUENCE IIKFPLTTES AMKKIEDNNT LVFIVDVKAN KHQIKQAVKK LYDIDVAKVN DATA SEQUENCE TLIRPDGEKK AYVRLAPDYD ALDVANKI 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 76 I HA 0.000 nan 4.170 nan 0.000 0.000 76 I C 0.000 176.089 176.117 -0.047 0.000 0.000 76 I CA 0.000 61.278 61.300 -0.036 0.000 0.000 76 I CB 0.000 37.973 38.000 -0.046 0.000 0.000 77 I N 3.347 123.887 120.570 -0.050 0.000 2.301 77 I HA 0.331 4.501 4.170 0.000 0.000 0.292 77 I C 1.244 177.377 176.117 0.027 0.000 1.046 77 I CA 0.298 61.571 61.300 -0.045 0.000 1.282 77 I CB 1.278 39.235 38.000 -0.072 0.000 1.409 77 I HN 0.126 nan 8.210 nan 0.000 0.484 78 K N 5.839 126.234 120.400 -0.009 0.000 1.991 78 K HA 0.147 4.467 4.320 0.000 0.000 0.207 78 K C -0.273 176.457 176.600 0.217 0.000 1.045 78 K CA 1.393 57.703 56.287 0.039 0.000 0.937 78 K CB 0.113 32.539 32.500 -0.125 0.000 0.720 78 K HN 0.602 nan 8.250 nan 0.000 0.438 79 F N -3.637 116.414 119.950 0.167 0.000 2.878 79 F HA 0.333 4.860 4.527 -0.000 0.000 0.322 79 F C -3.329 172.594 175.800 0.204 0.000 1.154 79 F CA -2.720 55.390 58.000 0.184 0.000 0.896 79 F CB 0.387 39.447 39.000 0.101 0.000 1.313 79 F HN -0.293 nan 8.300 nan 0.000 0.451 80 P HA 0.290 nan 4.420 nan 0.000 0.275 80 P C -0.911 176.459 177.300 0.117 0.000 1.227 80 P CA 0.003 63.127 63.100 0.040 0.000 0.781 80 P CB 1.000 32.660 31.700 -0.068 0.000 0.906 81 L N 4.250 125.424 121.223 -0.082 0.000 2.268 81 L HA 0.353 4.693 4.340 0.000 0.000 0.289 81 L C -0.501 176.354 176.870 -0.025 0.000 1.064 81 L CA 0.663 55.504 54.840 0.002 0.000 0.824 81 L CB -0.072 41.965 42.059 -0.036 0.000 1.202 81 L HN 0.238 nan 8.230 nan 0.000 0.433 82 T N 3.876 118.449 114.554 0.032 0.000 2.791 82 T HA 0.685 5.035 4.350 0.000 0.000 0.288 82 T C -0.121 174.585 174.700 0.010 0.000 0.999 82 T CA -0.350 61.747 62.100 -0.005 0.000 0.952 82 T CB 1.066 69.931 68.868 -0.005 0.000 0.938 82 T HN 0.768 nan 8.240 nan 0.000 0.444 83 T N 0.152 114.706 114.554 0.001 0.000 2.778 83 T HA 0.497 4.847 4.350 0.000 0.000 0.293 83 T C 0.775 175.477 174.700 0.003 0.000 1.144 83 T CA -0.866 61.239 62.100 0.008 0.000 1.010 83 T CB 1.496 70.373 68.868 0.015 0.000 1.325 83 T HN 0.205 nan 8.240 nan 0.000 0.515 84 E N 0.772 120.975 120.200 0.005 0.000 2.085 84 E HA -0.049 4.301 4.350 0.000 0.000 0.194 84 E C 2.273 178.878 176.600 0.008 0.000 0.994 84 E CA 1.795 58.197 56.400 0.005 0.000 0.801 84 E CB -0.383 29.321 29.700 0.005 0.000 0.743 84 E HN 0.557 nan 8.360 nan 0.000 0.453 85 S N 0.188 115.895 115.700 0.012 0.000 2.382 85 S HA -0.154 4.316 4.470 0.000 0.000 0.228 85 S C 2.026 176.643 174.600 0.029 0.000 1.027 85 S CA 0.907 59.118 58.200 0.020 0.000 0.991 85 S CB -0.272 62.940 63.200 0.020 0.000 0.823 85 S HN 0.424 nan 8.310 nan 0.000 0.469 86 A N 1.412 124.242 122.820 0.016 0.000 1.930 86 A HA -0.029 4.291 4.320 0.000 0.000 0.217 86 A C 2.082 179.659 177.584 -0.011 0.000 1.175 86 A CA 1.499 53.538 52.037 0.003 0.000 0.627 86 A CB -0.586 18.392 19.000 -0.035 0.000 0.815 86 A HN 0.528 nan 8.150 nan 0.000 0.443 87 M N -0.538 119.056 119.600 -0.010 0.000 2.117 87 M HA -0.185 4.295 4.480 0.000 0.000 0.262 87 M C 2.155 178.455 176.300 -0.000 0.000 1.065 87 M CA 2.345 57.637 55.300 -0.013 0.000 1.114 87 M CB -0.187 32.408 32.600 -0.007 0.000 1.361 87 M HN 0.443 nan 8.290 nan 0.000 0.408 88 K N 0.307 120.716 120.400 0.014 0.000 2.057 88 K HA -0.194 4.126 4.320 0.000 0.000 0.207 88 K C 1.788 178.411 176.600 0.039 0.000 1.049 88 K CA 1.732 58.033 56.287 0.024 0.000 0.931 88 K CB -0.014 32.502 32.500 0.027 0.000 0.714 88 K HN 0.331 nan 8.250 nan 0.000 0.440 89 K N 0.542 120.981 120.400 0.066 0.000 2.103 89 K HA -0.139 4.181 4.320 0.000 0.000 0.207 89 K C 2.136 178.749 176.600 0.022 0.000 1.048 89 K CA 1.556 57.912 56.287 0.116 0.000 0.930 89 K CB -0.168 32.467 32.500 0.225 0.000 0.716 89 K HN 0.263 nan 8.250 nan 0.000 0.444 90 I N 1.168 121.724 120.570 -0.023 0.000 2.233 90 I HA -0.261 3.909 4.170 0.000 0.000 0.243 90 I C 1.984 178.089 176.117 -0.019 0.000 1.093 90 I CA 1.506 62.777 61.300 -0.049 0.000 1.380 90 I CB 0.143 38.105 38.000 -0.064 0.000 1.067 90 I HN 0.209 nan 8.210 nan 0.000 0.413 91 E N 0.087 120.284 120.200 -0.005 0.000 2.046 91 E HA -0.237 4.113 4.350 0.000 0.000 0.190 91 E C 1.691 178.298 176.600 0.011 0.000 0.982 91 E CA 1.289 57.690 56.400 0.003 0.000 0.800 91 E CB -0.118 29.585 29.700 0.005 0.000 0.756 91 E HN 0.506 nan 8.360 nan 0.000 0.449 92 D N 0.470 120.883 120.400 0.020 0.000 2.103 92 D HA -0.058 4.582 4.640 0.000 0.000 0.199 92 D C 0.703 177.025 176.300 0.037 0.000 0.978 92 D CA 0.936 54.953 54.000 0.028 0.000 0.829 92 D CB 0.110 40.930 40.800 0.033 0.000 0.981 92 D HN 0.079 nan 8.370 nan 0.000 0.464 93 N N -0.214 118.518 118.700 0.052 0.000 2.291 93 N HA 0.075 4.815 4.740 0.000 0.000 0.244 93 N C -0.678 174.854 175.510 0.038 0.000 1.216 93 N CA -0.153 52.937 53.050 0.067 0.000 0.879 93 N CB 0.512 39.081 38.487 0.136 0.000 1.167 93 N HN 0.028 nan 8.380 nan 0.000 0.515 94 N N 0.667 119.369 118.700 0.005 0.000 2.725 94 N HA -0.164 4.576 4.740 0.000 0.000 0.251 94 N C -1.453 174.009 175.510 -0.080 0.000 1.031 94 N CA 0.763 53.800 53.050 -0.020 0.000 0.720 94 N CB -0.491 38.000 38.487 0.006 0.000 0.930 94 N HN 0.110 nan 8.380 nan 0.000 0.543 95 T N 0.630 115.090 114.554 -0.158 0.000 2.887 95 T HA 0.625 4.975 4.350 0.000 0.000 0.288 95 T C -0.150 174.321 174.700 -0.381 0.000 1.021 95 T CA -0.594 61.268 62.100 -0.397 0.000 1.000 95 T CB 1.725 70.044 68.868 -0.914 0.000 1.034 95 T HN 0.118 nan 8.240 nan 0.000 0.467 96 L N 2.026 123.008 121.223 -0.401 0.000 2.342 96 L HA 0.778 5.118 4.340 0.000 0.000 0.271 96 L C -0.791 175.829 176.870 -0.417 0.000 1.008 96 L CA -1.184 53.427 54.840 -0.381 0.000 0.818 96 L CB 2.014 43.872 42.059 -0.336 0.000 1.296 96 L HN 0.317 nan 8.230 nan 0.000 0.427 97 V N 1.954 121.569 119.914 -0.498 0.000 2.628 97 V HA 0.566 4.686 4.120 0.000 0.000 0.306 97 V C -0.816 174.949 176.094 -0.548 0.000 1.045 97 V CA -0.497 61.620 62.300 -0.305 0.000 0.905 97 V CB 1.883 33.635 31.823 -0.119 0.000 0.997 97 V HN 0.411 nan 8.190 nan 0.000 0.436 98 F N 3.022 122.925 119.950 -0.078 0.000 2.599 98 F HA 0.672 5.199 4.527 0.000 0.000 0.311 98 F C -0.454 175.254 175.800 -0.153 0.000 1.076 98 F CA -0.847 57.089 58.000 -0.106 0.000 0.937 98 F CB 1.804 40.746 39.000 -0.097 0.000 1.282 98 F HN 0.184 nan 8.300 nan 0.000 0.460 99 I N 3.039 123.542 120.570 -0.111 0.000 2.331 99 I HA 0.551 4.721 4.170 0.000 0.000 0.292 99 I C -0.211 175.792 176.117 -0.189 0.000 0.998 99 I CA -0.519 60.629 61.300 -0.252 0.000 1.267 99 I CB 1.213 38.852 38.000 -0.601 0.000 1.386 99 I HN 0.408 nan 8.210 nan 0.000 0.476 100 V N 2.210 122.066 119.914 -0.097 0.000 3.141 100 V HA 0.596 4.716 4.120 0.000 0.000 0.312 100 V C -0.386 175.676 176.094 -0.054 0.000 1.157 100 V CA -1.013 61.247 62.300 -0.068 0.000 1.041 100 V CB 1.920 33.718 31.823 -0.043 0.000 1.071 100 V HN 0.644 nan 8.190 nan 0.000 0.441 101 D N 0.579 120.956 120.400 -0.039 0.000 2.424 101 D HA 0.095 4.735 4.640 0.000 0.000 0.244 101 D C 1.397 177.685 176.300 -0.021 0.000 1.134 101 D CA 0.683 54.669 54.000 -0.024 0.000 0.881 101 D CB 2.078 42.868 40.800 -0.017 0.000 1.191 101 D HN 0.869 nan 8.370 nan 0.000 0.445 102 V N 2.722 122.626 119.914 -0.016 0.000 2.594 102 V HA -0.184 3.936 4.120 0.000 0.000 0.253 102 V C 1.970 178.055 176.094 -0.014 0.000 1.069 102 V CA 0.962 63.254 62.300 -0.013 0.000 1.082 102 V CB -0.443 31.375 31.823 -0.009 0.000 0.680 102 V HN 0.380 nan 8.190 nan 0.000 0.469 103 K N 1.962 122.354 120.400 -0.014 0.000 2.097 103 K HA 0.182 4.502 4.320 0.000 0.000 0.205 103 K C 1.374 177.962 176.600 -0.021 0.000 1.050 103 K CA 1.184 57.462 56.287 -0.016 0.000 0.938 103 K CB -0.912 31.580 32.500 -0.014 0.000 0.718 103 K HN 0.690 nan 8.250 nan 0.000 0.442 104 A N 2.920 125.728 122.820 -0.021 0.000 2.498 104 A HA 0.084 4.404 4.320 0.000 0.000 0.239 104 A C 0.360 177.929 177.584 -0.025 0.000 1.068 104 A CA -0.188 51.836 52.037 -0.023 0.000 0.766 104 A CB -0.410 18.575 19.000 -0.025 0.000 1.003 104 A HN 0.547 nan 8.150 nan 0.000 0.497 105 N N 0.994 119.675 118.700 -0.031 0.000 2.491 105 N HA 0.377 5.117 4.740 0.000 0.000 0.279 105 N C 0.461 175.968 175.510 -0.006 0.000 1.236 105 N CA -0.682 52.341 53.050 -0.045 0.000 0.982 105 N CB 0.727 39.145 38.487 -0.115 0.000 1.194 105 N HN 0.519 nan 8.380 nan 0.000 0.582 106 K N -0.693 119.716 120.400 0.016 0.000 2.057 106 K HA -0.164 4.156 4.320 0.000 0.000 0.207 106 K C 1.567 178.267 176.600 0.168 0.000 1.049 106 K CA 1.531 57.875 56.287 0.095 0.000 0.931 106 K CB -0.410 32.180 32.500 0.149 0.000 0.714 106 K HN 0.511 nan 8.250 nan 0.000 0.440 107 H N 0.167 119.230 119.070 -0.013 0.000 2.353 107 H HA -0.128 4.428 4.556 0.000 0.000 0.300 107 H C 2.336 177.649 175.328 -0.025 0.000 1.090 107 H CA 0.964 57.003 56.048 -0.016 0.000 1.327 107 H CB 0.153 29.908 29.762 -0.012 0.000 1.383 107 H HN 0.291 nan 8.280 nan 0.000 0.508 108 Q N 1.048 120.908 119.800 0.101 0.000 2.167 108 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 108 Q C 2.178 178.176 176.000 -0.002 0.000 0.970 108 Q CA 0.878 56.700 55.803 0.033 0.000 0.855 108 Q CB 0.126 28.867 28.738 0.005 0.000 0.911 108 Q HN 0.500 nan 8.270 nan 0.000 0.438 109 I N 1.178 121.745 120.570 -0.005 0.000 2.252 109 I HA -0.315 3.855 4.170 0.000 0.000 0.245 109 I C 2.412 178.485 176.117 -0.073 0.000 1.102 109 I CA 1.564 62.832 61.300 -0.053 0.000 1.385 109 I CB -0.374 37.605 38.000 -0.036 0.000 1.064 109 I HN 0.230 nan 8.210 nan 0.000 0.414 110 K N 0.912 121.293 120.400 -0.031 0.000 2.026 110 K HA -0.264 4.056 4.320 0.000 0.000 0.208 110 K C 2.168 178.737 176.600 -0.052 0.000 1.048 110 K CA 1.569 57.828 56.287 -0.046 0.000 0.929 110 K CB -0.419 32.062 32.500 -0.032 0.000 0.713 110 K HN 0.115 nan 8.250 nan 0.000 0.439 111 Q N 0.936 120.717 119.800 -0.032 0.000 2.079 111 Q HA -0.028 4.312 4.340 0.000 0.000 0.200 111 Q C 2.130 178.105 176.000 -0.041 0.000 0.974 111 Q CA 1.963 57.748 55.803 -0.031 0.000 0.840 111 Q CB -0.370 28.360 28.738 -0.014 0.000 0.898 111 Q HN 0.490 nan 8.270 nan 0.000 0.430 112 A N -0.230 122.559 122.820 -0.052 0.000 1.902 112 A HA -0.155 4.165 4.320 0.000 0.000 0.217 112 A C 2.187 179.736 177.584 -0.058 0.000 1.181 112 A CA 1.954 53.953 52.037 -0.062 0.000 0.623 112 A CB -1.195 17.756 19.000 -0.081 0.000 0.818 112 A HN 0.444 nan 8.150 nan 0.000 0.443 113 V N -1.423 118.435 119.914 -0.093 0.000 2.427 113 V HA -0.217 3.903 4.120 0.000 0.000 0.248 113 V C 2.233 178.390 176.094 0.105 0.000 1.051 113 V CA 2.462 64.742 62.300 -0.034 0.000 1.048 113 V CB -0.999 30.650 31.823 -0.290 0.000 0.666 113 V HN 0.572 nan 8.190 nan 0.000 0.456 114 K N 0.792 121.187 120.400 -0.009 0.000 2.057 114 K HA -0.213 4.107 4.320 0.000 0.000 0.207 114 K C 2.278 178.867 176.600 -0.018 0.000 1.049 114 K CA 1.964 58.235 56.287 -0.026 0.000 0.931 114 K CB -0.191 32.282 32.500 -0.044 0.000 0.714 114 K HN 0.551 nan 8.250 nan 0.000 0.440 115 K N 0.449 120.833 120.400 -0.027 0.000 2.026 115 K HA -0.100 4.220 4.320 0.000 0.000 0.208 115 K C 2.163 178.710 176.600 -0.088 0.000 1.048 115 K CA 1.534 57.791 56.287 -0.049 0.000 0.929 115 K CB -0.112 32.358 32.500 -0.051 0.000 0.713 115 K HN 0.134 nan 8.250 nan 0.000 0.439 116 L N -0.532 120.611 121.223 -0.132 0.000 2.023 116 L HA -0.156 4.184 4.340 0.000 0.000 0.205 116 L C 2.275 178.864 176.870 -0.468 0.000 1.073 116 L CA 1.447 56.074 54.840 -0.355 0.000 0.745 116 L CB -0.510 41.172 42.059 -0.629 0.000 0.900 116 L HN 0.196 nan 8.230 nan 0.000 0.435 117 Y N -0.856 119.399 120.300 -0.076 0.000 2.395 117 Y HA -0.083 4.467 4.550 0.000 0.000 0.293 117 Y C 0.639 176.458 175.900 -0.135 0.000 1.123 117 Y CA 0.259 58.310 58.100 -0.082 0.000 1.227 117 Y CB -0.244 38.164 38.460 -0.086 0.000 1.012 117 Y HN 0.196 nan 8.280 nan 0.000 0.552 118 D N 0.583 120.961 120.400 -0.036 0.000 2.828 118 D HA -0.195 4.445 4.640 0.000 0.000 0.241 118 D C -0.799 175.300 176.300 -0.334 0.000 1.142 118 D CA 0.514 54.456 54.000 -0.097 0.000 0.755 118 D CB -1.299 39.484 40.800 -0.027 0.000 1.014 118 D HN 0.343 nan 8.370 nan 0.000 0.420 119 I N 0.272 120.566 120.570 -0.460 0.000 3.145 119 I HA 0.374 4.544 4.170 0.000 0.000 0.313 119 I C -0.198 175.695 176.117 -0.374 0.000 1.122 119 I CA -1.182 59.537 61.300 -0.969 0.000 0.987 119 I CB 1.824 39.384 38.000 -0.734 0.000 1.236 119 I HN -0.010 nan 8.210 nan 0.000 0.453 120 D N 2.861 123.149 120.400 -0.187 0.000 2.193 120 D HA 0.362 5.002 4.640 0.000 0.000 0.244 120 D C -0.701 175.583 176.300 -0.027 0.000 1.064 120 D CA -0.406 53.577 54.000 -0.029 0.000 0.845 120 D CB 1.972 42.812 40.800 0.067 0.000 1.148 120 D HN 0.050 nan 8.370 nan 0.000 0.464 121 V N 2.199 122.090 119.914 -0.038 0.000 2.364 121 V HA 0.436 4.556 4.120 0.000 0.000 0.272 121 V C 1.365 177.449 176.094 -0.016 0.000 1.036 121 V CA -0.299 61.980 62.300 -0.036 0.000 0.880 121 V CB 0.632 32.425 31.823 -0.050 0.000 0.991 121 V HN 0.856 nan 8.190 nan 0.000 0.460 122 A N 5.046 127.866 122.820 -0.001 0.000 1.872 122 A HA 0.110 4.430 4.320 0.000 0.000 0.214 122 A C 1.026 178.616 177.584 0.010 0.000 1.187 122 A CA 1.181 53.223 52.037 0.009 0.000 0.614 122 A CB 0.136 19.150 19.000 0.023 0.000 0.826 122 A HN 0.672 nan 8.150 nan 0.000 0.442 123 K N -2.020 118.394 120.400 0.023 0.000 2.568 123 K HA 0.564 4.884 4.320 0.000 0.000 0.273 123 K C -2.217 174.421 176.600 0.064 0.000 0.951 123 K CA -0.536 55.777 56.287 0.043 0.000 0.854 123 K CB 2.251 34.791 32.500 0.066 0.000 1.424 123 K HN 0.006 nan 8.250 nan 0.000 0.427 124 V N 2.638 122.598 119.914 0.077 0.000 2.686 124 V HA 0.450 4.570 4.120 0.000 0.000 0.306 124 V C -0.915 175.248 176.094 0.114 0.000 1.065 124 V CA -0.998 61.361 62.300 0.098 0.000 0.894 124 V CB 2.007 33.871 31.823 0.068 0.000 1.004 124 V HN 0.764 nan 8.190 nan 0.000 0.424 125 N N 1.685 120.477 118.700 0.154 0.000 2.319 125 N HA 0.671 5.411 4.740 0.000 0.000 0.305 125 N C -0.886 174.682 175.510 0.098 0.000 1.103 125 N CA -0.439 52.676 53.050 0.109 0.000 0.815 125 N CB 2.584 41.121 38.487 0.082 0.000 1.288 125 N HN 0.620 nan 8.380 nan 0.000 0.493 126 T N 1.328 115.916 114.554 0.056 0.000 2.907 126 T HA 0.667 5.017 4.350 0.000 0.000 0.292 126 T C -0.859 173.857 174.700 0.026 0.000 1.043 126 T CA -0.477 61.650 62.100 0.044 0.000 1.003 126 T CB 1.389 70.274 68.868 0.028 0.000 1.084 126 T HN 0.181 nan 8.240 nan 0.000 0.483 127 L N 2.283 123.519 121.223 0.023 0.000 2.505 127 L HA 0.565 4.905 4.340 0.000 0.000 0.266 127 L C -0.956 175.919 176.870 0.007 0.000 0.954 127 L CA -0.585 54.261 54.840 0.011 0.000 0.852 127 L CB 1.627 43.693 42.059 0.011 0.000 1.282 127 L HN 0.584 nan 8.230 nan 0.000 0.403 128 I N 4.276 124.848 120.570 0.002 0.000 2.301 128 I HA 0.404 4.574 4.170 0.000 0.000 0.292 128 I C 0.580 176.697 176.117 0.001 0.000 1.046 128 I CA -0.098 61.203 61.300 0.000 0.000 1.282 128 I CB 0.115 38.114 38.000 -0.002 0.000 1.409 128 I HN 0.672 nan 8.210 nan 0.000 0.484 129 R N 7.361 127.862 120.500 0.002 0.000 2.637 129 R HA 0.403 4.743 4.340 0.000 0.000 0.269 129 R C -2.061 174.242 176.300 0.005 0.000 1.089 129 R CA -1.199 54.904 56.100 0.004 0.000 1.177 129 R CB -0.508 29.797 30.300 0.007 0.000 1.091 129 R HN 0.334 nan 8.270 nan 0.000 0.540 130 P HA -0.079 nan 4.420 nan 0.000 0.225 130 P C -0.366 176.939 177.300 0.009 0.000 1.148 130 P CA 1.175 64.279 63.100 0.007 0.000 0.779 130 P CB 0.105 31.809 31.700 0.006 0.000 0.780 131 D N -1.454 118.954 120.400 0.012 0.000 2.403 131 D HA 0.113 4.753 4.640 0.000 0.000 0.278 131 D C 1.935 178.243 176.300 0.013 0.000 1.230 131 D CA 0.169 54.179 54.000 0.016 0.000 1.062 131 D CB -0.222 40.592 40.800 0.023 0.000 1.119 131 D HN -0.087 nan 8.370 nan 0.000 0.557 132 G N -0.809 108.000 108.800 0.016 0.000 2.421 132 G HA2 -0.128 3.832 3.960 0.000 0.000 0.217 132 G HA3 -0.128 3.832 3.960 0.000 0.000 0.217 132 G C 0.624 175.528 174.900 0.006 0.000 1.143 132 G CA 0.597 45.704 45.100 0.012 0.000 0.784 132 G HN 0.252 nan 8.290 nan 0.000 0.541 133 E N -0.480 119.723 120.200 0.004 0.000 2.369 133 E HA 0.498 4.848 4.350 0.000 0.000 0.255 133 E C 0.030 176.623 176.600 -0.013 0.000 1.172 133 E CA -0.223 56.170 56.400 -0.010 0.000 0.932 133 E CB 0.897 30.581 29.700 -0.027 0.000 1.040 133 E HN 0.175 nan 8.360 nan 0.000 0.454 134 K N 1.127 121.514 120.400 -0.022 0.000 2.244 134 K HA 0.305 4.625 4.320 0.000 0.000 0.260 134 K C -0.960 175.631 176.600 -0.014 0.000 0.951 134 K CA -0.655 55.624 56.287 -0.013 0.000 0.826 134 K CB 0.923 33.416 32.500 -0.012 0.000 1.108 134 K HN 0.274 nan 8.250 nan 0.000 0.433 135 K N 2.432 122.835 120.400 0.005 0.000 2.207 135 K HA 0.627 4.947 4.320 0.000 0.000 0.255 135 K C -1.647 174.987 176.600 0.056 0.000 0.941 135 K CA -0.726 55.574 56.287 0.021 0.000 0.825 135 K CB 1.807 34.321 32.500 0.024 0.000 1.119 135 K HN 0.656 nan 8.250 nan 0.000 0.430 136 A N 3.111 125.989 122.820 0.096 0.000 2.386 136 A HA 0.392 4.712 4.320 0.000 0.000 0.311 136 A C -2.054 175.644 177.584 0.191 0.000 1.068 136 A CA -0.612 51.504 52.037 0.131 0.000 0.743 136 A CB 0.815 19.879 19.000 0.106 0.000 1.258 136 A HN 0.763 nan 8.150 nan 0.000 0.429 137 Y N 2.758 123.091 120.300 0.055 0.000 2.478 137 Y HA 0.534 5.084 4.550 0.000 0.000 0.329 137 Y C -0.992 174.940 175.900 0.054 0.000 0.967 137 Y CA -0.512 57.613 58.100 0.041 0.000 1.255 137 Y CB 1.156 39.626 38.460 0.016 0.000 1.103 137 Y HN 0.419 nan 8.280 nan 0.000 0.497 138 V N 7.653 127.462 119.914 -0.176 0.000 2.370 138 V HA 0.447 4.567 4.120 0.000 0.000 0.283 138 V C -0.416 175.526 176.094 -0.252 0.000 1.023 138 V CA -0.797 61.438 62.300 -0.108 0.000 0.857 138 V CB 1.129 32.953 31.823 0.003 0.000 0.985 138 V HN 0.748 nan 8.190 nan 0.000 0.443 139 R N 5.605 126.021 120.500 -0.140 0.000 2.294 139 R HA 0.728 5.068 4.340 0.000 0.000 0.319 139 R C -1.047 175.224 176.300 -0.048 0.000 0.984 139 R CA -0.716 55.317 56.100 -0.112 0.000 0.861 139 R CB 1.099 31.407 30.300 0.013 0.000 1.104 139 R HN 0.537 nan 8.270 nan 0.000 0.451 140 L N 2.075 123.273 121.223 -0.042 0.000 2.439 140 L HA 0.512 4.852 4.340 0.000 0.000 0.259 140 L C 0.843 177.738 176.870 0.042 0.000 1.129 140 L CA -0.999 53.841 54.840 -0.000 0.000 0.803 140 L CB 1.111 43.184 42.059 0.023 0.000 1.161 140 L HN 0.824 nan 8.230 nan 0.000 0.462 141 A N 1.635 124.505 122.820 0.083 0.000 2.296 141 A HA 0.358 4.678 4.320 0.000 0.000 0.264 141 A C -1.618 176.019 177.584 0.088 0.000 1.097 141 A CA -1.074 51.014 52.037 0.085 0.000 0.811 141 A CB -0.363 18.698 19.000 0.103 0.000 1.072 141 A HN 0.630 nan 8.150 nan 0.000 0.495 142 P HA -0.138 nan 4.420 nan 0.000 0.222 142 P C 0.560 177.864 177.300 0.007 0.000 1.147 142 P CA 1.412 64.529 63.100 0.029 0.000 0.790 142 P CB -0.129 31.580 31.700 0.015 0.000 0.780 143 D N -1.503 118.899 120.400 0.004 0.000 2.219 143 D HA -0.167 4.473 4.640 0.000 0.000 0.205 143 D C 0.316 176.455 176.300 -0.270 0.000 0.970 143 D CA 0.826 54.753 54.000 -0.121 0.000 0.851 143 D CB -0.635 40.081 40.800 -0.139 0.000 0.943 143 D HN 0.187 nan 8.370 nan 0.000 0.488 144 Y N 0.292 120.595 120.300 0.005 0.000 2.457 144 Y HA 0.351 4.901 4.550 -0.000 0.000 0.333 144 Y C 0.132 176.032 175.900 0.000 0.000 1.119 144 Y CA -1.027 57.077 58.100 0.007 0.000 1.143 144 Y CB 1.596 40.063 38.460 0.012 0.000 1.230 144 Y HN -0.229 nan 8.280 nan 0.000 0.469 145 D N 1.199 121.695 120.400 0.160 0.000 2.381 145 D HA 0.353 4.993 4.640 0.000 0.000 0.235 145 D C 0.365 176.714 176.300 0.082 0.000 1.068 145 D CA -0.059 53.991 54.000 0.083 0.000 0.832 145 D CB 2.002 42.827 40.800 0.042 0.000 1.101 145 D HN 0.754 nan 8.370 nan 0.000 0.515 146 A N 4.585 127.428 122.820 0.038 0.000 1.908 146 A HA -0.146 4.174 4.320 0.000 0.000 0.218 146 A C 2.267 179.849 177.584 -0.003 0.000 1.181 146 A CA 1.033 53.067 52.037 -0.004 0.000 0.627 146 A CB -0.449 18.519 19.000 -0.053 0.000 0.818 146 A HN 0.739 nan 8.150 nan 0.000 0.445 147 L N 0.075 121.301 121.223 0.005 0.000 2.042 147 L HA -0.257 4.083 4.340 0.000 0.000 0.210 147 L C 2.440 179.323 176.870 0.021 0.000 1.076 147 L CA 2.088 56.931 54.840 0.005 0.000 0.749 147 L CB -1.068 40.995 42.059 0.008 0.000 0.893 147 L HN 0.695 nan 8.230 nan 0.000 0.432 148 D N 0.297 120.721 120.400 0.041 0.000 2.117 148 D HA -0.161 4.479 4.640 0.000 0.000 0.198 148 D C 1.967 178.312 176.300 0.075 0.000 0.982 148 D CA 1.446 55.479 54.000 0.056 0.000 0.828 148 D CB -0.573 40.266 40.800 0.066 0.000 0.967 148 D HN 0.252 nan 8.370 nan 0.000 0.464 149 V N -0.823 119.145 119.914 0.090 0.000 2.295 149 V HA -0.094 4.026 4.120 0.000 0.000 0.246 149 V C 2.616 178.776 176.094 0.109 0.000 1.049 149 V CA 1.642 64.016 62.300 0.124 0.000 1.024 149 V CB -1.396 30.498 31.823 0.119 0.000 0.648 149 V HN 0.304 nan 8.190 nan 0.000 0.447 150 A N 1.115 123.960 122.820 0.042 0.000 1.933 150 A HA -0.264 4.056 4.320 0.000 0.000 0.218 150 A C 2.113 179.722 177.584 0.042 0.000 1.175 150 A CA 2.295 54.344 52.037 0.020 0.000 0.628 150 A CB -1.182 17.792 19.000 -0.042 0.000 0.814 150 A HN 0.678 nan 8.150 nan 0.000 0.444 151 N N 0.094 118.818 118.700 0.039 0.000 2.149 151 N HA -0.206 4.534 4.740 0.000 0.000 0.188 151 N C 1.642 177.181 175.510 0.048 0.000 1.019 151 N CA 2.032 55.103 53.050 0.036 0.000 0.857 151 N CB -0.326 38.181 38.487 0.033 0.000 0.997 151 N HN 0.585 nan 8.380 nan 0.000 0.426 152 K N -0.759 119.682 120.400 0.069 0.000 2.063 152 K HA -0.038 4.282 4.320 0.000 0.000 0.208 152 K C 0.434 177.073 176.600 0.065 0.000 1.048 152 K CA 0.928 57.256 56.287 0.069 0.000 0.928 152 K CB 0.044 32.599 32.500 0.091 0.000 0.713 152 K HN 0.206 nan 8.250 nan 0.000 0.442 153 I N 0.000 120.621 120.570 0.085 0.000 2.984 153 I HA 0.000 4.170 4.170 0.000 0.000 0.288 153 I CA 0.000 61.347 61.300 0.078 0.000 1.566 153 I CB 0.000 38.072 38.000 0.120 0.000 1.214 153 I HN 0.000 nan 8.210 nan 0.000 0.494