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 1bmb_1_A DATA FIRST_RESID 56 DATA SEQUENCE KPHPWFFGKI PRAKAEEMLS KQRHDGAFLI RESESAPGDF SLSVKFGNDV DATA SEQUENCE QHFKVLRDGA GKYFLWVVKF NSLNELVDYH RSTSVSRNQQ IFLRDIEQ 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 56 K HA 0.000 nan 4.320 nan 0.000 0.191 56 K C 0.000 176.452 176.600 -0.246 0.000 0.988 56 K CA 0.000 56.198 56.287 -0.148 0.000 0.838 56 K CB 0.000 32.433 32.500 -0.111 0.000 1.064 57 P HA 0.123 nan 4.420 nan 0.000 0.272 57 P C -0.711 176.369 177.300 -0.367 0.000 1.230 57 P CA -0.221 62.696 63.100 -0.306 0.000 0.788 57 P CB 0.499 32.073 31.700 -0.210 0.000 0.949 58 H N 1.981 120.820 119.070 -0.385 0.000 2.764 58 H HA 0.056 4.612 4.556 0.000 0.000 0.341 58 H C -1.203 173.815 175.328 -0.517 0.000 1.072 58 H CA -1.046 54.642 56.048 -0.600 0.000 1.444 58 H CB 0.631 29.623 29.762 -1.284 0.000 1.458 58 H HN 0.377 nan 8.280 nan 0.000 0.572 59 P HA -0.044 nan 4.420 nan 0.000 0.245 59 P C 0.993 178.313 177.300 0.032 0.000 1.212 59 P CA 0.656 63.712 63.100 -0.072 0.000 0.774 59 P CB 0.149 31.881 31.700 0.054 0.000 0.999 60 W N -2.189 119.148 121.300 0.063 0.000 3.220 60 W HA 0.339 4.999 4.660 0.000 0.000 0.328 60 W C -0.454 176.216 176.519 0.250 0.000 1.205 60 W CA -0.669 56.686 57.345 0.017 0.000 1.773 60 W CB -0.781 28.473 29.460 -0.344 0.000 1.086 60 W HN -0.230 nan 8.180 nan 0.000 0.622 61 F N 1.892 121.869 119.950 0.045 0.000 2.371 61 F HA 0.344 4.870 4.527 -0.001 0.000 0.363 61 F C -0.091 175.731 175.800 0.036 0.000 1.122 61 F CA -1.051 57.029 58.000 0.132 0.000 1.129 61 F CB 0.537 39.468 39.000 -0.115 0.000 1.173 61 F HN -0.289 nan 8.300 nan 0.000 0.489 62 F N 3.837 123.542 119.950 -0.408 0.000 2.678 62 F HA 0.351 4.878 4.527 -0.001 0.000 0.305 62 F C 1.405 176.992 175.800 -0.355 0.000 1.090 62 F CA 0.337 58.178 58.000 -0.265 0.000 1.272 62 F CB -0.200 38.718 39.000 -0.136 0.000 1.060 62 F HN 0.750 nan 8.300 nan 0.000 0.576 63 G N 0.868 109.240 108.800 -0.713 0.000 2.547 63 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.271 63 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.271 63 G C 0.298 175.124 174.900 -0.123 0.000 1.209 63 G CA -0.196 44.713 45.100 -0.318 0.000 0.959 63 G HN 0.244 nan 8.290 nan 0.000 0.563 64 K N 1.457 121.850 120.400 -0.011 0.000 2.333 64 K HA 0.434 4.754 4.320 -0.000 0.000 0.241 64 K C 0.732 177.336 176.600 0.005 0.000 1.193 64 K CA -0.199 56.085 56.287 -0.005 0.000 1.142 64 K CB -0.900 31.605 32.500 0.008 0.000 1.731 64 K HN 0.562 nan 8.250 nan 0.000 0.344 65 I N -0.518 120.057 120.570 0.009 0.000 2.437 65 I HA 0.532 4.702 4.170 -0.000 0.000 0.298 65 I C -2.523 173.590 176.117 -0.007 0.000 0.984 65 I CA -3.156 58.156 61.300 0.021 0.000 1.214 65 I CB 1.250 39.284 38.000 0.055 0.000 1.365 65 I HN 0.144 nan 8.210 nan 0.000 0.469 66 P HA 0.104 nan 4.420 nan 0.000 0.269 66 P C 0.396 177.672 177.300 -0.041 0.000 1.209 66 P CA -0.278 62.805 63.100 -0.029 0.000 0.776 66 P CB 0.671 32.358 31.700 -0.021 0.000 0.876 67 R N 3.153 123.607 120.500 -0.077 0.000 2.103 67 R HA -0.248 4.092 4.340 -0.000 0.000 0.242 67 R C 1.776 178.044 176.300 -0.055 0.000 1.142 67 R CA 2.172 58.195 56.100 -0.128 0.000 0.960 67 R CB -0.845 29.309 30.300 -0.243 0.000 0.858 67 R HN 0.557 nan 8.270 nan 0.000 0.439 68 A N 1.054 123.849 122.820 -0.041 0.000 1.933 68 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 68 A C 1.873 179.457 177.584 0.001 0.000 1.175 68 A CA 1.369 53.400 52.037 -0.010 0.000 0.628 68 A CB -0.243 18.748 19.000 -0.015 0.000 0.814 68 A HN 0.210 nan 8.150 nan 0.000 0.444 69 K N -0.027 120.369 120.400 -0.007 0.000 2.155 69 K HA 0.065 4.385 4.320 -0.000 0.000 0.203 69 K C 2.201 178.785 176.600 -0.027 0.000 1.052 69 K CA 1.184 57.466 56.287 -0.007 0.000 0.948 69 K CB -0.780 31.721 32.500 0.001 0.000 0.728 69 K HN 0.442 nan 8.250 nan 0.000 0.448 70 A N 1.857 124.659 122.820 -0.029 0.000 1.902 70 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 70 A C 2.084 179.653 177.584 -0.025 0.000 1.181 70 A CA 1.464 53.464 52.037 -0.063 0.000 0.623 70 A CB -0.360 18.638 19.000 -0.002 0.000 0.818 70 A HN 0.367 nan 8.150 nan 0.000 0.443 71 E N -0.619 119.610 120.200 0.047 0.000 2.051 71 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 71 E C 2.095 178.692 176.600 -0.004 0.000 0.991 71 E CA 1.231 57.653 56.400 0.037 0.000 0.799 71 E CB -0.196 29.553 29.700 0.083 0.000 0.748 71 E HN 0.820 nan 8.360 nan 0.000 0.449 72 E N 0.789 120.987 120.200 -0.004 0.000 2.051 72 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 72 E C 2.156 178.745 176.600 -0.019 0.000 0.991 72 E CA 0.941 57.336 56.400 -0.008 0.000 0.799 72 E CB -0.029 29.669 29.700 -0.002 0.000 0.748 72 E HN 0.174 nan 8.360 nan 0.000 0.449 73 M N 0.510 120.087 119.600 -0.039 0.000 2.099 73 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 73 M C 2.223 178.485 176.300 -0.063 0.000 1.067 73 M CA 1.262 56.531 55.300 -0.052 0.000 1.124 73 M CB -0.122 32.417 32.600 -0.101 0.000 1.353 73 M HN 0.228 nan 8.290 nan 0.000 0.410 74 L N -0.034 121.138 121.223 -0.084 0.000 2.141 74 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 74 L C 2.572 179.408 176.870 -0.058 0.000 1.094 74 L CA 1.344 56.135 54.840 -0.082 0.000 0.763 74 L CB -0.646 41.359 42.059 -0.091 0.000 0.908 74 L HN 0.420 nan 8.230 nan 0.000 0.437 75 S N -0.413 115.262 115.700 -0.041 0.000 2.442 75 S HA -0.195 4.275 4.470 -0.000 0.000 0.236 75 S C 1.766 176.352 174.600 -0.023 0.000 1.007 75 S CA 0.948 59.130 58.200 -0.030 0.000 0.965 75 S CB -0.269 62.919 63.200 -0.019 0.000 0.773 75 S HN 0.388 nan 8.310 nan 0.000 0.504 76 K N 0.474 120.864 120.400 -0.017 0.000 2.426 76 K HA 0.218 4.538 4.320 -0.000 0.000 0.193 76 K C 0.565 177.169 176.600 0.006 0.000 1.028 76 K CA 0.056 56.341 56.287 -0.002 0.000 1.047 76 K CB 0.138 32.642 32.500 0.006 0.000 0.821 76 K HN 0.333 nan 8.250 nan 0.000 0.513 77 Q N 0.586 120.378 119.800 -0.014 0.000 2.394 77 Q HA 0.092 4.432 4.340 -0.000 0.000 0.248 77 Q C 0.602 176.605 176.000 0.005 0.000 0.992 77 Q CA 0.578 56.376 55.803 -0.008 0.000 0.888 77 Q CB 1.006 29.674 28.738 -0.116 0.000 1.257 77 Q HN 0.160 nan 8.270 nan 0.000 0.462 78 R N 0.664 121.228 120.500 0.107 0.000 2.334 78 R HA 0.058 4.398 4.340 -0.000 0.000 0.212 78 R C 0.270 176.661 176.300 0.151 0.000 0.897 78 R CA 0.124 56.293 56.100 0.115 0.000 1.056 78 R CB 0.376 30.750 30.300 0.124 0.000 1.046 78 R HN 0.588 nan 8.270 nan 0.000 0.513 79 H N -0.725 118.368 119.070 0.039 0.000 2.569 79 H HA 0.342 4.898 4.556 0.000 0.000 0.357 79 H C -0.955 174.416 175.328 0.072 0.000 1.153 79 H CA -1.136 54.943 56.048 0.052 0.000 1.193 79 H CB 0.934 30.738 29.762 0.070 0.000 1.602 79 H HN -0.258 nan 8.280 nan 0.000 0.523 80 D N 0.863 121.326 120.400 0.106 0.000 2.414 80 D HA 0.261 4.901 4.640 -0.000 0.000 0.242 80 D C 1.483 177.887 176.300 0.174 0.000 1.129 80 D CA 1.930 55.998 54.000 0.113 0.000 0.885 80 D CB 0.804 41.699 40.800 0.159 0.000 1.198 80 D HN 0.953 nan 8.370 nan 0.000 0.437 81 G N 0.974 109.877 108.800 0.171 0.000 2.217 81 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 81 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 81 G C 0.528 175.539 174.900 0.184 0.000 0.990 81 G CA 0.195 45.398 45.100 0.172 0.000 0.627 81 G HN 0.871 nan 8.290 nan 0.000 0.522 82 A N 0.378 123.186 122.820 -0.020 0.000 2.566 82 A HA 0.585 4.905 4.320 -0.000 0.000 0.245 82 A C 0.122 177.792 177.584 0.144 0.000 1.056 82 A CA 1.244 53.240 52.037 -0.068 0.000 0.757 82 A CB -0.363 18.368 19.000 -0.448 0.000 0.979 82 A HN 1.877 nan 8.150 nan 0.000 0.508 83 F N 1.001 120.948 119.950 -0.004 0.000 2.692 83 F HA 0.823 5.351 4.527 0.001 0.000 0.320 83 F C -1.255 174.568 175.800 0.038 0.000 1.123 83 F CA -1.803 56.189 58.000 -0.015 0.000 0.961 83 F CB 1.177 40.153 39.000 -0.040 0.000 1.383 83 F HN 0.716 nan 8.300 nan 0.000 0.483 84 L N 0.423 121.629 121.223 -0.028 0.000 2.582 84 L HA 0.734 5.074 4.340 -0.000 0.000 0.257 84 L C -2.072 174.921 176.870 0.204 0.000 0.974 84 L CA -1.003 53.807 54.840 -0.050 0.000 0.851 84 L CB 1.812 43.646 42.059 -0.375 0.000 1.424 84 L HN 0.654 nan 8.230 nan 0.000 0.412 85 I N 2.033 122.798 120.570 0.325 0.000 2.441 85 I HA 0.669 4.839 4.170 -0.000 0.000 0.295 85 I C -0.187 176.026 176.117 0.160 0.000 0.994 85 I CA -0.315 61.170 61.300 0.308 0.000 1.144 85 I CB 1.782 40.063 38.000 0.469 0.000 1.314 85 I HN 0.937 nan 8.210 nan 0.000 0.445 86 R N 3.578 124.160 120.500 0.137 0.000 2.808 86 R HA 0.626 4.965 4.340 -0.000 0.000 0.272 86 R C -1.075 175.294 176.300 0.115 0.000 0.995 86 R CA -0.941 55.173 56.100 0.023 0.000 0.917 86 R CB 1.880 32.188 30.300 0.014 0.000 1.217 86 R HN 0.413 nan 8.270 nan 0.000 0.471 87 E N 1.317 121.528 120.200 0.019 0.000 2.194 87 E HA 0.076 4.426 4.350 -0.000 0.000 0.284 87 E C -0.572 175.979 176.600 -0.082 0.000 1.035 87 E CA -0.387 55.974 56.400 -0.066 0.000 0.836 87 E CB 1.576 31.244 29.700 -0.053 0.000 1.070 87 E HN 0.457 nan 8.360 nan 0.000 0.401 88 S N 2.672 118.303 115.700 -0.114 0.000 2.537 88 S HA -0.057 4.412 4.470 -0.000 0.000 0.286 88 S C 0.917 175.467 174.600 -0.084 0.000 1.299 88 S CA 0.069 58.218 58.200 -0.085 0.000 1.067 88 S CB 0.481 63.630 63.200 -0.084 0.000 0.864 88 S HN 0.512 nan 8.310 nan 0.000 0.494 89 E N 2.256 122.415 120.200 -0.068 0.000 2.190 89 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 89 E C 2.003 178.569 176.600 -0.057 0.000 0.978 89 E CA 0.922 57.288 56.400 -0.057 0.000 0.839 89 E CB 0.053 29.724 29.700 -0.049 0.000 0.787 89 E HN 0.851 nan 8.360 nan 0.000 0.473 90 S N 0.176 115.838 115.700 -0.064 0.000 2.461 90 S HA 0.120 4.590 4.470 -0.000 0.000 0.228 90 S C 1.002 175.569 174.600 -0.055 0.000 1.005 90 S CA 0.263 58.428 58.200 -0.058 0.000 0.942 90 S CB 0.501 63.662 63.200 -0.065 0.000 0.776 90 S HN 0.124 nan 8.310 nan 0.000 0.514 91 A N 2.241 125.022 122.820 -0.064 0.000 2.893 91 A HA 0.683 5.003 4.320 -0.000 0.000 0.333 91 A C -3.077 174.459 177.584 -0.080 0.000 1.152 91 A CA -1.670 50.330 52.037 -0.063 0.000 0.782 91 A CB 0.477 19.441 19.000 -0.060 0.000 1.108 91 A HN 0.209 nan 8.150 nan 0.000 0.469 92 P HA 0.250 nan 4.420 nan 0.000 0.262 92 P C 1.260 178.503 177.300 -0.095 0.000 1.182 92 P CA 2.275 65.326 63.100 -0.081 0.000 0.761 92 P CB 0.800 32.469 31.700 -0.051 0.000 0.795 93 G N 1.808 110.519 108.800 -0.147 0.000 2.234 93 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.235 93 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.235 93 G C -0.002 174.748 174.900 -0.251 0.000 0.997 93 G CA -0.225 44.784 45.100 -0.152 0.000 0.623 93 G HN 0.510 nan 8.290 nan 0.000 0.514 94 D N -0.064 120.184 120.400 -0.253 0.000 2.277 94 D HA 0.717 5.357 4.640 -0.000 0.000 0.250 94 D C -0.114 175.950 176.300 -0.394 0.000 1.032 94 D CA -0.113 53.763 54.000 -0.207 0.000 0.947 94 D CB 0.873 41.630 40.800 -0.072 0.000 1.159 94 D HN 0.069 nan 8.370 nan 0.000 0.460 95 F N -0.135 119.876 119.950 0.102 0.000 2.538 95 F HA 0.494 5.021 4.527 -0.000 0.000 0.325 95 F C 0.517 176.355 175.800 0.063 0.000 1.066 95 F CA -0.560 57.503 58.000 0.105 0.000 0.946 95 F CB 1.769 40.862 39.000 0.155 0.000 1.199 95 F HN -0.020 nan 8.300 nan 0.000 0.473 96 S N 2.063 117.910 115.700 0.244 0.000 2.542 96 S HA 0.695 5.165 4.470 -0.000 0.000 0.293 96 S C -1.539 173.174 174.600 0.187 0.000 1.089 96 S CA -0.647 57.650 58.200 0.162 0.000 0.961 96 S CB 2.087 65.344 63.200 0.095 0.000 1.062 96 S HN 0.567 nan 8.310 nan 0.000 0.483 97 L N 2.184 123.519 121.223 0.186 0.000 2.325 97 L HA 0.691 5.030 4.340 -0.000 0.000 0.281 97 L C -0.867 176.148 176.870 0.242 0.000 1.004 97 L CA 0.104 55.052 54.840 0.180 0.000 0.823 97 L CB 1.569 43.663 42.059 0.060 0.000 1.236 97 L HN 0.584 nan 8.230 nan 0.000 0.415 98 S N 4.276 120.096 115.700 0.200 0.000 2.454 98 S HA 0.778 5.248 4.470 -0.000 0.000 0.306 98 S C -0.801 173.855 174.600 0.093 0.000 1.100 98 S CA -0.583 57.688 58.200 0.119 0.000 1.087 98 S CB 1.664 64.931 63.200 0.111 0.000 1.019 98 S HN 0.617 nan 8.310 nan 0.000 0.480 99 V N 0.949 120.898 119.914 0.059 0.000 2.876 99 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 99 V C -0.777 175.346 176.094 0.047 0.000 1.085 99 V CA -1.119 61.234 62.300 0.088 0.000 0.945 99 V CB 1.822 33.697 31.823 0.087 0.000 1.017 99 V HN 0.784 nan 8.190 nan 0.000 0.428 100 K N 2.691 123.121 120.400 0.050 0.000 2.159 100 K HA 0.679 4.999 4.320 -0.000 0.000 0.266 100 K C -1.993 174.697 176.600 0.150 0.000 0.975 100 K CA -0.576 55.736 56.287 0.040 0.000 0.865 100 K CB 1.486 33.964 32.500 -0.037 0.000 1.087 100 K HN 0.776 nan 8.250 nan 0.000 0.446 101 F N 4.158 124.090 119.950 -0.030 0.000 2.653 101 F HA 0.399 4.926 4.527 -0.000 0.000 0.327 101 F C 0.215 176.004 175.800 -0.018 0.000 1.195 101 F CA 0.602 58.590 58.000 -0.020 0.000 0.993 101 F CB 1.287 40.281 39.000 -0.011 0.000 1.259 101 F HN 0.874 nan 8.300 nan 0.000 0.478 102 G N 5.447 113.900 108.800 -0.579 0.000 2.561 102 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.289 102 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.289 102 G C 0.362 175.150 174.900 -0.186 0.000 1.169 102 G CA 0.412 45.253 45.100 -0.432 0.000 0.980 102 G HN 0.694 nan 8.290 nan 0.000 0.550 103 N N 1.947 120.574 118.700 -0.121 0.000 2.234 103 N HA 0.244 4.984 4.740 -0.000 0.000 0.227 103 N C -0.351 175.136 175.510 -0.038 0.000 1.151 103 N CA 0.438 53.449 53.050 -0.066 0.000 0.865 103 N CB 0.750 39.205 38.487 -0.053 0.000 1.066 103 N HN 0.552 nan 8.380 nan 0.000 0.515 104 D N -0.063 120.324 120.400 -0.023 0.000 2.272 104 D HA 0.422 5.061 4.640 -0.000 0.000 0.247 104 D C -0.825 175.478 176.300 0.006 0.000 0.990 104 D CA -0.546 53.457 54.000 0.005 0.000 0.931 104 D CB 2.229 43.054 40.800 0.042 0.000 1.195 104 D HN -0.314 nan 8.370 nan 0.000 0.477 105 V N 2.532 122.430 119.914 -0.027 0.000 2.531 105 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 105 V C -0.412 175.572 176.094 -0.183 0.000 1.034 105 V CA -0.659 61.585 62.300 -0.093 0.000 0.865 105 V CB 1.565 33.318 31.823 -0.116 0.000 0.995 105 V HN 0.513 nan 8.190 nan 0.000 0.424 106 Q N 3.245 122.922 119.800 -0.205 0.000 2.387 106 Q HA 0.621 4.961 4.340 -0.000 0.000 0.273 106 Q C -1.346 174.412 176.000 -0.403 0.000 1.089 106 Q CA -0.882 54.770 55.803 -0.252 0.000 0.824 106 Q CB 2.685 31.390 28.738 -0.055 0.000 1.367 106 Q HN 0.717 nan 8.270 nan 0.000 0.443 107 H N 0.975 119.967 119.070 -0.130 0.000 2.538 107 H HA 0.472 5.028 4.556 -0.000 0.000 0.353 107 H C -1.172 173.972 175.328 -0.307 0.000 1.109 107 H CA -0.357 55.645 56.048 -0.077 0.000 1.192 107 H CB 1.014 30.731 29.762 -0.075 0.000 1.555 107 H HN 0.446 nan 8.280 nan 0.000 0.518 108 F N 0.933 120.902 119.950 0.031 0.000 2.551 108 F HA 0.288 4.815 4.527 -0.000 0.000 0.316 108 F C 0.470 176.221 175.800 -0.083 0.000 1.089 108 F CA -0.863 57.089 58.000 -0.081 0.000 0.915 108 F CB 2.095 41.006 39.000 -0.148 0.000 1.186 108 F HN 0.243 nan 8.300 nan 0.000 0.456 109 K N 2.138 122.538 120.400 0.000 0.000 2.201 109 K HA 0.561 4.881 4.320 -0.000 0.000 0.278 109 K C -1.130 175.431 176.600 -0.066 0.000 1.027 109 K CA -0.475 55.793 56.287 -0.032 0.000 0.909 109 K CB 1.144 33.588 32.500 -0.092 0.000 1.062 109 K HN 0.509 nan 8.250 nan 0.000 0.465 110 V N 6.780 126.701 119.914 0.012 0.000 2.405 110 V HA 0.109 4.229 4.120 -0.000 0.000 0.264 110 V C 0.326 176.383 176.094 -0.062 0.000 1.048 110 V CA -0.335 61.974 62.300 0.014 0.000 0.966 110 V CB 0.110 32.047 31.823 0.189 0.000 1.015 110 V HN 0.676 nan 8.190 nan 0.000 0.477 111 L N 6.348 127.363 121.223 -0.348 0.000 2.439 111 L HA 0.627 4.967 4.340 -0.000 0.000 0.261 111 L C 0.336 176.959 176.870 -0.413 0.000 1.153 111 L CA -0.608 53.892 54.840 -0.568 0.000 0.808 111 L CB 0.609 41.941 42.059 -1.211 0.000 1.126 111 L HN 0.469 nan 8.230 nan 0.000 0.460 112 R N 0.935 121.340 120.500 -0.158 0.000 2.686 112 R HA 0.392 4.732 4.340 -0.000 0.000 0.286 112 R C -1.207 175.244 176.300 0.251 0.000 0.969 112 R CA -0.897 55.234 56.100 0.052 0.000 0.898 112 R CB 1.919 32.200 30.300 -0.032 0.000 1.183 112 R HN 0.689 nan 8.270 nan 0.000 0.456 113 D N -0.557 120.012 120.400 0.280 0.000 2.569 113 D HA 0.240 4.880 4.640 -0.000 0.000 0.266 113 D C 1.113 177.445 176.300 0.054 0.000 1.164 113 D CA -0.648 53.460 54.000 0.180 0.000 1.071 113 D CB 0.176 41.008 40.800 0.052 0.000 1.183 113 D HN 0.429 nan 8.370 nan 0.000 0.613 114 G N -1.289 107.524 108.800 0.023 0.000 2.535 114 G HA2 0.059 4.019 3.960 -0.000 0.000 0.218 114 G HA3 0.059 4.019 3.960 -0.000 0.000 0.218 114 G C 1.014 175.909 174.900 -0.009 0.000 1.122 114 G CA 0.694 45.796 45.100 0.004 0.000 0.769 114 G HN 0.641 nan 8.290 nan 0.000 0.549 115 A N -0.667 122.142 122.820 -0.019 0.000 2.387 115 A HA 0.527 4.847 4.320 -0.000 0.000 0.234 115 A C 1.860 179.426 177.584 -0.029 0.000 1.253 115 A CA 1.034 53.056 52.037 -0.025 0.000 0.894 115 A CB -0.192 18.785 19.000 -0.037 0.000 0.963 115 A HN 1.425 nan 8.150 nan 0.000 0.508 116 G N -0.185 108.592 108.800 -0.039 0.000 2.143 116 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.249 116 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.249 116 G C 0.174 174.976 174.900 -0.165 0.000 0.981 116 G CA 0.572 45.619 45.100 -0.088 0.000 0.665 116 G HN 0.567 nan 8.290 nan 0.000 0.528 117 K N -0.503 119.849 120.400 -0.080 0.000 2.118 117 K HA 0.558 4.878 4.320 -0.000 0.000 0.264 117 K C -0.322 176.305 176.600 0.044 0.000 1.000 117 K CA -0.556 55.719 56.287 -0.020 0.000 0.929 117 K CB 0.744 33.256 32.500 0.021 0.000 1.021 117 K HN 0.206 nan 8.250 nan 0.000 0.463 118 Y N 1.666 122.127 120.300 0.269 0.000 2.334 118 Y HA 0.417 4.968 4.550 0.001 0.000 0.328 118 Y C -0.040 176.140 175.900 0.466 0.000 1.130 118 Y CA -0.523 57.752 58.100 0.293 0.000 1.163 118 Y CB 0.795 39.379 38.460 0.206 0.000 1.207 118 Y HN 0.481 nan 8.280 nan 0.000 0.471 119 F N -1.049 119.071 119.950 0.283 0.000 2.741 119 F HA 0.528 5.055 4.527 -0.000 0.000 0.311 119 F C -1.388 174.473 175.800 0.102 0.000 1.149 119 F CA -1.323 56.811 58.000 0.222 0.000 0.930 119 F CB 0.681 39.734 39.000 0.088 0.000 1.312 119 F HN 0.302 nan 8.300 nan 0.000 0.450 120 L N -0.789 120.527 121.223 0.155 0.000 2.445 120 L HA 0.292 4.632 4.340 -0.000 0.000 0.207 120 L C 0.631 177.276 176.870 -0.375 0.000 1.053 120 L CA 0.653 55.341 54.840 -0.252 0.000 0.841 120 L CB 0.287 42.162 42.059 -0.306 0.000 1.074 120 L HN 0.810 nan 8.230 nan 0.000 0.479 121 W N -2.608 118.908 121.300 0.361 0.000 4.677 121 W HA 0.226 4.886 4.660 -0.001 0.000 0.187 121 W C 1.631 178.357 176.519 0.344 0.000 1.786 121 W CA 0.072 57.614 57.345 0.328 0.000 2.308 121 W CB 0.395 29.980 29.460 0.208 0.000 1.158 121 W HN -0.448 nan 8.180 nan 0.000 0.865 122 V N -0.420 119.769 119.914 0.458 0.000 3.058 122 V HA 0.146 4.266 4.120 -0.000 0.000 0.233 122 V C 0.409 176.468 176.094 -0.059 0.000 1.255 122 V CA -0.032 62.347 62.300 0.132 0.000 1.267 122 V CB -0.096 31.793 31.823 0.110 0.000 1.049 122 V HN -0.198 nan 8.190 nan 0.000 0.486 123 V N 3.602 123.498 119.914 -0.031 0.000 2.529 123 V HA 0.176 4.296 4.120 -0.000 0.000 0.292 123 V C 0.162 175.930 176.094 -0.544 0.000 1.028 123 V CA -0.001 62.095 62.300 -0.340 0.000 1.074 123 V CB 0.227 31.774 31.823 -0.461 0.000 0.958 123 V HN 0.329 nan 8.190 nan 0.000 0.481 124 K N 4.581 124.576 120.400 -0.674 0.000 2.123 124 K HA 0.676 4.996 4.320 -0.000 0.000 0.259 124 K C -0.976 175.126 176.600 -0.829 0.000 0.960 124 K CA -0.297 55.675 56.287 -0.526 0.000 0.872 124 K CB 1.776 34.082 32.500 -0.324 0.000 1.079 124 K HN 0.429 nan 8.250 nan 0.000 0.440 125 F N 0.207 120.212 119.950 0.092 0.000 2.603 125 F HA 0.323 4.850 4.527 0.001 0.000 0.317 125 F C 1.347 177.258 175.800 0.185 0.000 1.066 125 F CA -0.943 57.110 58.000 0.089 0.000 0.941 125 F CB 1.163 40.206 39.000 0.072 0.000 1.291 125 F HN 0.352 nan 8.300 nan 0.000 0.472 126 N N -0.053 118.849 118.700 0.337 0.000 2.446 126 N HA 0.006 4.746 4.740 -0.000 0.000 0.179 126 N C -0.152 175.592 175.510 0.390 0.000 1.054 126 N CA 0.513 53.734 53.050 0.285 0.000 0.905 126 N CB 0.283 38.873 38.487 0.172 0.000 0.973 126 N HN 0.601 nan 8.380 nan 0.000 0.448 127 S N -1.635 114.259 115.700 0.323 0.000 2.607 127 S HA 0.425 4.894 4.470 -0.000 0.000 0.273 127 S C 0.793 175.236 174.600 -0.262 0.000 1.148 127 S CA -0.785 57.458 58.200 0.071 0.000 0.833 127 S CB 0.978 64.208 63.200 0.051 0.000 1.130 127 S HN -0.073 nan 8.310 nan 0.000 0.470 128 L N 1.336 122.204 121.223 -0.591 0.000 2.056 128 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 128 L C 2.677 179.357 176.870 -0.317 0.000 1.078 128 L CA 1.667 56.170 54.840 -0.563 0.000 0.749 128 L CB -0.732 41.003 42.059 -0.540 0.000 0.901 128 L HN 0.888 nan 8.230 nan 0.000 0.433 129 N N -0.078 118.555 118.700 -0.113 0.000 2.104 129 N HA -0.238 4.502 4.740 -0.000 0.000 0.190 129 N C 1.753 177.181 175.510 -0.137 0.000 1.024 129 N CA 1.371 54.414 53.050 -0.011 0.000 0.853 129 N CB 0.133 38.686 38.487 0.110 0.000 1.008 129 N HN 0.362 nan 8.380 nan 0.000 0.424 130 E N 0.423 120.543 120.200 -0.134 0.000 2.107 130 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 130 E C 2.082 178.331 176.600 -0.585 0.000 0.982 130 E CA 0.501 56.796 56.400 -0.175 0.000 0.809 130 E CB -0.034 29.684 29.700 0.030 0.000 0.756 130 E HN 0.404 nan 8.360 nan 0.000 0.459 131 L N 0.703 121.484 121.223 -0.736 0.000 2.046 131 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 131 L C 2.273 178.799 176.870 -0.573 0.000 1.077 131 L CA 1.001 55.186 54.840 -1.091 0.000 0.747 131 L CB -0.090 41.694 42.059 -0.458 0.000 0.896 131 L HN -0.007 nan 8.230 nan 0.000 0.432 132 V N 0.300 119.901 119.914 -0.523 0.000 2.261 132 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 132 V C 2.214 178.065 176.094 -0.404 0.000 1.047 132 V CA 2.183 64.136 62.300 -0.578 0.000 1.015 132 V CB -0.691 30.562 31.823 -0.950 0.000 0.642 132 V HN 0.514 nan 8.190 nan 0.000 0.446 133 D N -1.240 118.983 120.400 -0.295 0.000 2.144 133 D HA -0.207 4.432 4.640 -0.000 0.000 0.199 133 D C 1.905 178.114 176.300 -0.151 0.000 0.984 133 D CA 1.527 55.430 54.000 -0.161 0.000 0.834 133 D CB -0.330 40.429 40.800 -0.068 0.000 0.955 133 D HN 0.603 nan 8.370 nan 0.000 0.465 134 Y N 0.864 120.950 120.300 -0.356 0.000 2.181 134 Y HA -0.214 4.335 4.550 -0.000 0.000 0.288 134 Y C 1.706 177.379 175.900 -0.378 0.000 1.146 134 Y CA 1.753 59.643 58.100 -0.349 0.000 1.164 134 Y CB -0.321 37.859 38.460 -0.467 0.000 0.982 134 Y HN 0.118 nan 8.280 nan 0.000 0.515 135 H N -0.480 118.537 119.070 -0.090 0.000 2.556 135 H HA 0.151 4.707 4.556 -0.000 0.000 0.273 135 H C 1.674 176.906 175.328 -0.160 0.000 1.030 135 H CA 0.225 56.203 56.048 -0.117 0.000 1.156 135 H CB 0.045 29.707 29.762 -0.167 0.000 1.326 135 H HN 0.276 nan 8.280 nan 0.000 0.609 136 R N -0.363 120.054 120.500 -0.139 0.000 2.240 136 R HA 0.021 4.361 4.340 -0.000 0.000 0.203 136 R C 1.051 177.231 176.300 -0.200 0.000 1.011 136 R CA 1.207 57.235 56.100 -0.119 0.000 1.007 136 R CB 0.465 30.696 30.300 -0.115 0.000 0.911 136 R HN 0.274 nan 8.270 nan 0.000 0.468 137 S N -1.764 113.759 115.700 -0.294 0.000 2.847 137 S HA 0.176 4.646 4.470 -0.000 0.000 0.254 137 S C 0.082 174.465 174.600 -0.362 0.000 1.039 137 S CA -0.561 57.324 58.200 -0.526 0.000 1.113 137 S CB 1.107 64.048 63.200 -0.432 0.000 1.092 137 S HN -0.133 nan 8.310 nan 0.000 0.620 138 T N 2.010 116.519 114.554 -0.075 0.000 2.879 138 T HA 0.505 4.855 4.350 -0.000 0.000 0.290 138 T C -0.510 174.400 174.700 0.351 0.000 0.993 138 T CA -0.378 61.773 62.100 0.085 0.000 0.975 138 T CB 1.771 70.445 68.868 -0.324 0.000 0.981 138 T HN 0.217 nan 8.240 nan 0.000 0.439 139 S N 1.495 117.349 115.700 0.255 0.000 2.558 139 S HA 0.064 4.534 4.470 -0.000 0.000 0.288 139 S C 1.656 176.308 174.600 0.086 0.000 1.318 139 S CA -0.335 57.829 58.200 -0.059 0.000 1.056 139 S CB 0.212 63.235 63.200 -0.295 0.000 0.853 139 S HN 0.664 nan 8.310 nan 0.000 0.505 140 V N 2.451 122.290 119.914 -0.124 0.000 3.541 140 V HA 0.296 4.416 4.120 -0.000 0.000 0.267 140 V C 0.787 176.854 176.094 -0.044 0.000 1.213 140 V CA 0.586 62.705 62.300 -0.302 0.000 1.149 140 V CB -0.438 30.884 31.823 -0.835 0.000 0.822 140 V HN 0.613 nan 8.190 nan 0.000 0.462 141 S N -0.386 115.296 115.700 -0.029 0.000 2.568 141 S HA 0.557 5.027 4.470 -0.000 0.000 0.302 141 S C 0.686 175.185 174.600 -0.169 0.000 1.082 141 S CA -0.771 57.491 58.200 0.105 0.000 1.009 141 S CB 2.117 65.341 63.200 0.040 0.000 1.069 141 S HN 0.396 nan 8.310 nan 0.000 0.500 142 R N 1.363 121.678 120.500 -0.308 0.000 2.189 142 R HA 0.062 4.402 4.340 -0.000 0.000 0.203 142 R C 1.055 177.217 176.300 -0.230 0.000 1.012 142 R CA 1.168 57.021 56.100 -0.413 0.000 1.015 142 R CB -0.148 29.764 30.300 -0.647 0.000 0.938 142 R HN 0.814 nan 8.270 nan 0.000 0.472 143 N N -0.359 118.247 118.700 -0.156 0.000 2.322 143 N HA -0.027 4.713 4.740 -0.000 0.000 0.181 143 N C 0.085 175.529 175.510 -0.111 0.000 1.088 143 N CA 0.158 53.145 53.050 -0.106 0.000 0.885 143 N CB 0.444 38.896 38.487 -0.058 0.000 1.013 143 N HN 0.018 nan 8.380 nan 0.000 0.472 144 Q N -0.428 119.267 119.800 -0.175 0.000 2.433 144 Q HA 0.281 4.621 4.340 -0.000 0.000 0.279 144 Q C -1.374 174.375 176.000 -0.419 0.000 1.105 144 Q CA -0.755 54.876 55.803 -0.287 0.000 0.815 144 Q CB 2.324 30.804 28.738 -0.430 0.000 1.403 144 Q HN 0.142 nan 8.270 nan 0.000 0.435 145 Q N 2.270 121.777 119.800 -0.489 0.000 2.509 145 Q HA 0.368 4.708 4.340 -0.000 0.000 0.230 145 Q C -1.345 174.154 176.000 -0.836 0.000 1.089 145 Q CA -0.105 55.341 55.803 -0.595 0.000 0.901 145 Q CB 0.218 28.728 28.738 -0.380 0.000 1.208 145 Q HN 0.504 nan 8.270 nan 0.000 0.529 146 I N 4.118 124.174 120.570 -0.856 0.000 2.390 146 I HA 0.316 4.486 4.170 -0.000 0.000 0.283 146 I C -0.980 174.846 176.117 -0.485 0.000 1.016 146 I CA -0.667 60.234 61.300 -0.664 0.000 1.151 146 I CB 0.601 38.262 38.000 -0.565 0.000 1.293 146 I HN 0.386 nan 8.210 nan 0.000 0.458 147 F N 5.776 125.682 119.950 -0.074 0.000 2.421 147 F HA 0.461 4.987 4.527 -0.001 0.000 0.337 147 F C 0.349 176.103 175.800 -0.077 0.000 1.105 147 F CA -0.925 57.029 58.000 -0.077 0.000 1.049 147 F CB 1.082 40.059 39.000 -0.039 0.000 1.139 147 F HN 0.172 nan 8.300 nan 0.000 0.479 148 L N 5.112 126.339 121.223 0.007 0.000 2.455 148 L HA 0.326 4.665 4.340 -0.000 0.000 0.272 148 L C 0.134 177.053 176.870 0.082 0.000 1.174 148 L CA -0.162 54.569 54.840 -0.181 0.000 0.869 148 L CB 0.117 41.689 42.059 -0.812 0.000 1.130 148 L HN 0.485 nan 8.230 nan 0.000 0.474 149 R N 1.950 122.651 120.500 0.335 0.000 2.628 149 R HA 0.337 4.677 4.340 -0.000 0.000 0.288 149 R C -1.116 175.536 176.300 0.587 0.000 0.980 149 R CA -1.036 55.316 56.100 0.421 0.000 0.891 149 R CB 1.830 32.402 30.300 0.453 0.000 1.188 149 R HN 0.499 nan 8.270 nan 0.000 0.450 150 D N 2.550 123.228 120.400 0.462 0.000 2.423 150 D HA 0.082 4.722 4.640 -0.000 0.000 0.238 150 D C 0.745 177.251 176.300 0.343 0.000 1.142 150 D CA 0.011 54.211 54.000 0.333 0.000 0.884 150 D CB 0.770 41.735 40.800 0.275 0.000 1.199 150 D HN 0.363 nan 8.370 nan 0.000 0.438 151 I N -1.073 119.615 120.570 0.197 0.000 2.813 151 I HA 0.048 4.218 4.170 -0.000 0.000 0.287 151 I C 0.377 176.626 176.117 0.221 0.000 1.196 151 I CA 0.058 61.493 61.300 0.224 0.000 1.421 151 I CB 0.426 38.510 38.000 0.139 0.000 1.365 151 I HN -0.026 nan 8.210 nan 0.000 0.591 152 E N 5.623 125.969 120.200 0.244 0.000 2.055 152 E HA 0.451 4.801 4.350 -0.000 0.000 0.274 152 E C -0.505 176.161 176.600 0.110 0.000 0.949 152 E CA -0.292 56.185 56.400 0.129 0.000 0.775 152 E CB 1.225 30.970 29.700 0.074 0.000 1.097 152 E HN 0.539 nan 8.360 nan 0.000 0.404 153 Q N 0.000 119.852 119.800 0.086 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 153 Q CB 0.000 28.793 28.738 0.092 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481