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 2a56_1_D DATA FIRST_RESID 66 DATA SEQUENCE SKTFIKYVSG IPDYFKQSFP EGFTWERTTT YEDGGFLTAH QDTSLDGDCL DATA SEQUENCE VYKVKILGNN FPADGPVMQN KAGRWEPSTE IVYEVDGVLR GQSLMALKCP DATA SEQUENCE GGRHLTCHLH TTYRSKKPAS ALKMPGFHFE DHRIEIMEEV EKGKCYKQYE DATA SEQUENCE AAVGRYCDAA PSKLGHN 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.707 174.600 0.178 0.000 1.055 66 S CA 0.000 58.246 58.200 0.076 0.000 1.107 66 S CB 0.000 63.354 63.200 0.257 0.000 0.593 67 K N 0.638 121.032 120.400 -0.009 0.000 2.486 67 K HA 0.065 4.385 4.320 -0.001 0.000 0.194 67 K C 1.532 177.976 176.600 -0.261 0.000 1.033 67 K CA 0.799 56.825 56.287 -0.435 0.000 1.004 67 K CB -0.370 31.258 32.500 -1.454 0.000 0.798 67 K HN 0.546 nan 8.250 nan 0.000 0.495 68 T N 0.697 115.353 114.554 0.169 0.000 2.881 68 T HA -0.058 4.292 4.350 -0.001 0.000 0.270 68 T C 0.500 175.108 174.700 -0.154 0.000 1.068 68 T CA 0.791 62.957 62.100 0.111 0.000 1.131 68 T CB -0.179 68.760 68.868 0.118 0.000 0.871 68 T HN 0.053 nan 8.240 nan 0.000 0.479 69 F N 1.901 121.899 119.950 0.081 0.000 2.467 69 F HA 0.498 5.023 4.527 -0.004 0.000 0.349 69 F C 0.030 175.794 175.800 -0.061 0.000 1.182 69 F CA -0.894 57.121 58.000 0.025 0.000 1.279 69 F CB -0.401 38.612 39.000 0.021 0.000 1.626 69 F HN -0.015 nan 8.300 nan 0.000 0.596 70 I N 1.549 122.138 120.570 0.032 0.000 2.619 70 I HA 0.260 4.429 4.170 -0.001 0.000 0.292 70 I C -0.459 175.583 176.117 -0.125 0.000 1.100 70 I CA -1.104 60.110 61.300 -0.144 0.000 1.043 70 I CB 2.535 40.338 38.000 -0.329 0.000 1.239 70 I HN 0.146 nan 8.210 nan 0.000 0.420 71 K N 5.852 126.143 120.400 -0.180 0.000 2.267 71 K HA 0.357 4.676 4.320 -0.001 0.000 0.282 71 K C -1.587 174.888 176.600 -0.208 0.000 1.078 71 K CA -0.248 55.976 56.287 -0.105 0.000 0.903 71 K CB 0.470 32.931 32.500 -0.066 0.000 1.111 71 K HN 0.397 nan 8.250 nan 0.000 0.475 72 Y N 3.258 123.526 120.300 -0.054 0.000 2.320 72 Y HA 0.219 4.768 4.550 -0.002 0.000 0.334 72 Y C 0.502 176.349 175.900 -0.088 0.000 1.055 72 Y CA -0.544 57.500 58.100 -0.093 0.000 1.143 72 Y CB 1.444 39.835 38.460 -0.116 0.000 1.193 72 Y HN 0.358 nan 8.280 nan 0.000 0.477 73 V N -1.085 118.843 119.914 0.024 0.000 3.177 73 V HA 0.616 4.735 4.120 -0.001 0.000 0.319 73 V C 0.409 176.485 176.094 -0.030 0.000 1.125 73 V CA -1.035 61.266 62.300 0.000 0.000 1.029 73 V CB 1.434 33.251 31.823 -0.010 0.000 1.119 73 V HN 0.832 nan 8.190 nan 0.000 0.452 74 S N 0.452 116.161 115.700 0.015 0.000 3.521 74 S HA -0.139 4.330 4.470 -0.001 0.000 0.328 74 S C 1.383 176.028 174.600 0.076 0.000 1.165 74 S CA 1.581 59.823 58.200 0.071 0.000 0.941 74 S CB -1.722 61.559 63.200 0.135 0.000 0.951 74 S HN 2.799 nan 8.310 nan 0.000 0.539 75 G N -0.020 108.797 108.800 0.029 0.000 2.155 75 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.257 75 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.257 75 G C 0.086 174.968 174.900 -0.030 0.000 0.983 75 G CA 0.276 45.386 45.100 0.017 0.000 0.676 75 G HN 0.807 nan 8.290 nan 0.000 0.528 76 I N 1.980 122.488 120.570 -0.104 0.000 2.662 76 I HA 0.146 4.315 4.170 -0.001 0.000 0.285 76 I C -1.412 174.508 176.117 -0.329 0.000 1.161 76 I CA -1.548 59.615 61.300 -0.229 0.000 1.415 76 I CB 0.497 38.261 38.000 -0.393 0.000 1.385 76 I HN -0.072 nan 8.210 nan 0.000 0.552 77 P HA -0.052 nan 4.420 nan 0.000 0.266 77 P C -0.649 176.270 177.300 -0.635 0.000 1.195 77 P CA 0.004 62.901 63.100 -0.339 0.000 0.768 77 P CB 0.420 31.999 31.700 -0.202 0.000 0.838 78 D N 2.073 122.119 120.400 -0.589 0.000 2.485 78 D HA 0.032 4.671 4.640 -0.001 0.000 0.221 78 D C 0.630 176.704 176.300 -0.377 0.000 1.112 78 D CA -0.475 53.092 54.000 -0.722 0.000 0.911 78 D CB 0.004 40.548 40.800 -0.426 0.000 1.019 78 D HN 0.308 nan 8.370 nan 0.000 0.516 79 Y N 3.759 123.699 120.300 -0.600 0.000 2.207 79 Y HA -0.240 4.311 4.550 0.000 0.000 0.287 79 Y C 1.126 176.630 175.900 -0.660 0.000 1.156 79 Y CA 1.793 59.498 58.100 -0.658 0.000 1.182 79 Y CB -0.131 37.778 38.460 -0.917 0.000 0.979 79 Y HN 0.361 nan 8.280 nan 0.000 0.521 80 F N -0.260 119.525 119.950 -0.276 0.000 2.149 80 F HA -0.039 4.487 4.527 -0.002 0.000 0.294 80 F C 2.279 178.024 175.800 -0.092 0.000 1.095 80 F CA 1.212 58.947 58.000 -0.442 0.000 1.276 80 F CB -0.515 38.205 39.000 -0.466 0.000 1.023 80 F HN -0.250 nan 8.300 nan 0.000 0.480 81 K N 0.291 120.825 120.400 0.224 0.000 2.211 81 K HA -0.164 4.156 4.320 -0.001 0.000 0.203 81 K C 1.826 178.540 176.600 0.190 0.000 1.050 81 K CA 1.086 57.553 56.287 0.299 0.000 0.945 81 K CB -0.304 32.295 32.500 0.166 0.000 0.732 81 K HN 0.406 nan 8.250 nan 0.000 0.451 82 Q N -0.076 119.707 119.800 -0.029 0.000 2.436 82 Q HA -0.008 4.331 4.340 -0.001 0.000 0.209 82 Q C 1.271 177.192 176.000 -0.132 0.000 0.965 82 Q CA 0.682 56.431 55.803 -0.089 0.000 0.910 82 Q CB 0.280 28.910 28.738 -0.180 0.000 0.980 82 Q HN 0.111 nan 8.270 nan 0.000 0.491 83 S N -0.096 115.469 115.700 -0.225 0.000 2.593 83 S HA 0.111 4.580 4.470 -0.001 0.000 0.217 83 S C -0.050 174.342 174.600 -0.346 0.000 0.966 83 S CA 0.010 58.006 58.200 -0.340 0.000 0.914 83 S CB 0.125 63.090 63.200 -0.391 0.000 0.776 83 S HN 0.154 nan 8.310 nan 0.000 0.523 84 F N 2.041 122.014 119.950 0.039 0.000 2.378 84 F HA 0.341 4.869 4.527 0.001 0.000 0.325 84 F C -1.174 174.633 175.800 0.013 0.000 1.097 84 F CA -2.158 55.866 58.000 0.040 0.000 1.079 84 F CB 0.528 39.556 39.000 0.047 0.000 1.240 84 F HN -0.113 nan 8.300 nan 0.000 0.519 85 P HA -0.018 nan 4.420 nan 0.000 0.236 85 P C 0.520 177.954 177.300 0.223 0.000 1.177 85 P CA 0.901 64.172 63.100 0.285 0.000 0.773 85 P CB 0.244 32.031 31.700 0.146 0.000 0.878 86 E N 0.506 120.752 120.200 0.078 0.000 2.051 86 E HA 0.109 4.458 4.350 -0.001 0.000 0.192 86 E C 1.478 178.048 176.600 -0.050 0.000 0.991 86 E CA 1.555 57.962 56.400 0.011 0.000 0.799 86 E CB -0.771 28.917 29.700 -0.021 0.000 0.748 86 E HN 0.352 nan 8.360 nan 0.000 0.449 87 G N -0.635 108.020 108.800 -0.243 0.000 2.482 87 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.214 87 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.214 87 G C -0.632 174.161 174.900 -0.179 0.000 1.271 87 G CA -0.476 44.350 45.100 -0.457 0.000 0.944 87 G HN 0.427 nan 8.290 nan 0.000 0.568 88 F N -2.063 117.801 119.950 -0.143 0.000 2.741 88 F HA 0.877 5.404 4.527 -0.000 0.000 0.313 88 F C -0.020 175.815 175.800 0.059 0.000 1.153 88 F CA -0.230 57.758 58.000 -0.020 0.000 0.931 88 F CB 1.318 40.346 39.000 0.047 0.000 1.335 88 F HN 1.303 nan 8.300 nan 0.000 0.460 89 T N -1.448 113.319 114.554 0.356 0.000 2.907 89 T HA 0.768 5.118 4.350 -0.001 0.000 0.290 89 T C -1.487 173.484 174.700 0.453 0.000 1.066 89 T CA -0.631 61.577 62.100 0.180 0.000 1.012 89 T CB 2.321 71.258 68.868 0.115 0.000 1.184 89 T HN 1.281 nan 8.240 nan 0.000 0.522 90 W N 0.724 122.135 121.300 0.185 0.000 3.107 90 W HA 0.708 5.366 4.660 -0.002 0.000 0.331 90 W C -1.341 175.203 176.519 0.041 0.000 1.204 90 W CA -1.013 56.410 57.345 0.130 0.000 1.184 90 W CB 1.162 30.728 29.460 0.175 0.000 1.421 90 W HN 1.034 nan 8.180 nan 0.000 0.544 91 E N 2.290 122.716 120.200 0.377 0.000 2.266 91 E HA 0.767 5.116 4.350 -0.001 0.000 0.268 91 E C -1.489 175.286 176.600 0.292 0.000 0.879 91 E CA -1.120 55.458 56.400 0.297 0.000 0.762 91 E CB 3.483 33.289 29.700 0.178 0.000 1.199 91 E HN 0.555 nan 8.360 nan 0.000 0.422 92 R N 1.400 122.089 120.500 0.316 0.000 2.604 92 R HA 0.381 4.721 4.340 -0.001 0.000 0.270 92 R C -1.591 174.821 176.300 0.186 0.000 1.052 92 R CA -0.435 55.788 56.100 0.206 0.000 0.902 92 R CB 2.668 33.080 30.300 0.187 0.000 1.233 92 R HN 0.673 nan 8.270 nan 0.000 0.455 93 T N 2.294 116.937 114.554 0.150 0.000 2.809 93 T HA 0.324 4.673 4.350 -0.001 0.000 0.284 93 T C -0.904 173.922 174.700 0.210 0.000 0.992 93 T CA -0.379 61.828 62.100 0.179 0.000 0.957 93 T CB 1.688 70.634 68.868 0.129 0.000 0.942 93 T HN 0.434 nan 8.240 nan 0.000 0.439 94 T N 3.435 118.117 114.554 0.214 0.000 2.749 94 T HA 0.514 4.863 4.350 -0.001 0.000 0.287 94 T C 0.436 175.224 174.700 0.146 0.000 0.970 94 T CA -0.704 61.476 62.100 0.133 0.000 0.980 94 T CB 0.724 69.651 68.868 0.097 0.000 0.924 94 T HN 0.701 nan 8.240 nan 0.000 0.456 95 T N 1.672 116.250 114.554 0.040 0.000 2.749 95 T HA 0.573 4.923 4.350 -0.001 0.000 0.287 95 T C -0.646 173.942 174.700 -0.186 0.000 0.970 95 T CA -0.713 61.325 62.100 -0.104 0.000 0.980 95 T CB 0.226 69.061 68.868 -0.056 0.000 0.924 95 T HN 0.366 nan 8.240 nan 0.000 0.456 96 Y N 1.854 122.014 120.300 -0.233 0.000 2.320 96 Y HA 0.263 4.812 4.550 -0.002 0.000 0.324 96 Y C 1.890 177.709 175.900 -0.135 0.000 1.190 96 Y CA -1.051 56.990 58.100 -0.098 0.000 1.215 96 Y CB 1.381 39.815 38.460 -0.044 0.000 1.221 96 Y HN 0.851 nan 8.280 nan 0.000 0.486 97 E N -0.311 119.943 120.200 0.089 0.000 2.265 97 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 97 E C 0.281 176.896 176.600 0.025 0.000 0.996 97 E CA 1.546 57.971 56.400 0.041 0.000 0.832 97 E CB -0.110 29.626 29.700 0.060 0.000 0.756 97 E HN 0.721 nan 8.360 nan 0.000 0.491 98 D N -0.438 119.990 120.400 0.047 0.000 2.342 98 D HA 0.128 4.767 4.640 -0.001 0.000 0.221 98 D C 1.224 177.493 176.300 -0.051 0.000 1.101 98 D CA 0.332 54.340 54.000 0.015 0.000 0.837 98 D CB 0.572 41.400 40.800 0.046 0.000 0.938 98 D HN 0.350 nan 8.370 nan 0.000 0.508 99 G N -0.786 107.929 108.800 -0.142 0.000 2.195 99 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.224 99 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.224 99 G C 0.651 175.271 174.900 -0.466 0.000 0.990 99 G CA -0.188 44.761 45.100 -0.252 0.000 0.639 99 G HN 0.745 nan 8.290 nan 0.000 0.514 100 G N -0.123 108.346 108.800 -0.552 0.000 2.483 100 G HA2 0.550 4.509 3.960 -0.001 0.000 0.248 100 G HA3 0.550 4.509 3.960 -0.001 0.000 0.248 100 G C -0.521 173.830 174.900 -0.915 0.000 1.248 100 G CA -0.252 44.166 45.100 -1.136 0.000 0.838 100 G HN 0.325 nan 8.290 nan 0.000 0.566 101 F N 0.612 120.217 119.950 -0.576 0.000 2.532 101 F HA 0.503 5.029 4.527 -0.002 0.000 0.321 101 F C -0.081 175.754 175.800 0.060 0.000 1.089 101 F CA -1.071 56.859 58.000 -0.116 0.000 0.926 101 F CB 2.448 41.415 39.000 -0.055 0.000 1.168 101 F HN 0.160 nan 8.300 nan 0.000 0.459 102 L N 3.126 124.619 121.223 0.449 0.000 2.415 102 L HA 0.485 4.824 4.340 -0.001 0.000 0.268 102 L C -1.104 175.962 176.870 0.328 0.000 0.984 102 L CA 0.004 55.113 54.840 0.448 0.000 0.853 102 L CB 1.168 43.572 42.059 0.575 0.000 1.215 102 L HN 0.610 nan 8.230 nan 0.000 0.419 103 T N 4.006 118.715 114.554 0.258 0.000 2.794 103 T HA 0.812 5.161 4.350 -0.001 0.000 0.280 103 T C -0.088 174.729 174.700 0.195 0.000 0.987 103 T CA -0.354 61.867 62.100 0.201 0.000 0.993 103 T CB 1.629 70.575 68.868 0.130 0.000 0.939 103 T HN 0.734 nan 8.240 nan 0.000 0.449 104 A N 2.778 125.736 122.820 0.229 0.000 2.475 104 A HA 0.708 5.027 4.320 -0.001 0.000 0.301 104 A C -1.110 176.541 177.584 0.112 0.000 1.059 104 A CA -0.778 51.374 52.037 0.193 0.000 0.710 104 A CB 1.320 20.504 19.000 0.306 0.000 1.288 104 A HN 0.920 nan 8.150 nan 0.000 0.408 105 H N 1.970 120.943 119.070 -0.161 0.000 2.572 105 H HA 0.620 5.176 4.556 -0.001 0.000 0.359 105 H C -1.554 173.428 175.328 -0.577 0.000 1.134 105 H CA -0.321 55.531 56.048 -0.325 0.000 1.187 105 H CB 1.844 31.506 29.762 -0.168 0.000 1.597 105 H HN 0.695 nan 8.280 nan 0.000 0.524 106 Q N 3.741 122.539 119.800 -1.669 0.000 2.331 106 Q HA 0.189 4.528 4.340 -0.001 0.000 0.272 106 Q C -1.838 173.484 176.000 -1.130 0.000 1.062 106 Q CA -0.753 54.199 55.803 -1.418 0.000 0.806 106 Q CB 2.580 30.228 28.738 -1.817 0.000 1.312 106 Q HN 0.859 nan 8.270 nan 0.000 0.431 107 D N 1.020 121.035 120.400 -0.641 0.000 2.217 107 D HA 0.430 5.069 4.640 -0.001 0.000 0.243 107 D C -1.223 174.927 176.300 -0.251 0.000 1.054 107 D CA -0.002 53.792 54.000 -0.343 0.000 0.838 107 D CB 1.363 42.070 40.800 -0.154 0.000 1.162 107 D HN 0.268 nan 8.370 nan 0.000 0.472 108 T N 2.402 116.763 114.554 -0.322 0.000 2.770 108 T HA 0.570 4.919 4.350 -0.001 0.000 0.283 108 T C -0.654 173.935 174.700 -0.185 0.000 0.988 108 T CA -0.725 61.207 62.100 -0.280 0.000 0.957 108 T CB 1.090 69.427 68.868 -0.885 0.000 0.930 108 T HN 0.437 nan 8.240 nan 0.000 0.443 109 S N 2.689 118.402 115.700 0.021 0.000 2.632 109 S HA 0.811 5.280 4.470 -0.001 0.000 0.289 109 S C -1.326 173.370 174.600 0.160 0.000 1.115 109 S CA -1.033 57.213 58.200 0.076 0.000 0.889 109 S CB 1.546 64.767 63.200 0.035 0.000 1.116 109 S HN 0.458 nan 8.310 nan 0.000 0.486 110 L N 1.963 123.294 121.223 0.181 0.000 2.298 110 L HA 0.629 4.968 4.340 -0.001 0.000 0.284 110 L C -1.269 175.630 176.870 0.049 0.000 1.013 110 L CA -0.124 54.780 54.840 0.108 0.000 0.824 110 L CB 1.160 43.286 42.059 0.112 0.000 1.221 110 L HN 0.873 nan 8.230 nan 0.000 0.418 111 D N 4.507 124.915 120.400 0.013 0.000 2.473 111 D HA 0.552 5.191 4.640 -0.001 0.000 0.226 111 D C 0.834 177.129 176.300 -0.009 0.000 1.089 111 D CA 0.890 54.892 54.000 0.003 0.000 0.883 111 D CB 0.913 41.711 40.800 -0.004 0.000 1.029 111 D HN 0.856 nan 8.370 nan 0.000 0.517 112 G N 4.959 113.756 108.800 -0.005 0.000 2.602 112 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.310 112 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.310 112 G C 0.710 175.595 174.900 -0.026 0.000 1.183 112 G CA 0.660 45.753 45.100 -0.012 0.000 0.979 112 G HN 0.615 nan 8.290 nan 0.000 0.545 113 D N 0.248 120.631 120.400 -0.029 0.000 2.349 113 D HA 0.252 4.892 4.640 -0.001 0.000 0.214 113 D C 0.703 176.975 176.300 -0.046 0.000 1.063 113 D CA 0.666 54.642 54.000 -0.040 0.000 0.847 113 D CB -0.302 40.482 40.800 -0.027 0.000 0.933 113 D HN 0.607 nan 8.370 nan 0.000 0.513 114 C N 1.323 120.598 119.300 -0.042 0.000 2.351 114 C HA 0.567 5.026 4.460 -0.001 0.000 0.326 114 C C 0.034 174.990 174.990 -0.057 0.000 1.272 114 C CA -0.928 58.062 59.018 -0.045 0.000 1.650 114 C CB -0.405 27.310 27.740 -0.041 0.000 2.257 114 C HN 0.265 nan 8.230 nan 0.000 0.505 115 L N 5.965 127.146 121.223 -0.071 0.000 2.367 115 L HA 0.475 4.814 4.340 -0.001 0.000 0.275 115 L C -0.211 176.527 176.870 -0.220 0.000 1.129 115 L CA -0.009 54.783 54.840 -0.080 0.000 0.839 115 L CB 0.978 43.035 42.059 -0.004 0.000 1.133 115 L HN 0.401 nan 8.230 nan 0.000 0.453 116 V N 3.488 123.328 119.914 -0.124 0.000 2.444 116 V HA 0.382 4.501 4.120 -0.001 0.000 0.294 116 V C -0.835 175.281 176.094 0.035 0.000 1.022 116 V CA -0.712 61.513 62.300 -0.124 0.000 0.850 116 V CB 1.336 33.138 31.823 -0.036 0.000 0.992 116 V HN 0.337 nan 8.190 nan 0.000 0.426 117 Y N 2.858 123.157 120.300 -0.002 0.000 2.377 117 Y HA 0.676 5.228 4.550 0.002 0.000 0.339 117 Y C 0.198 176.066 175.900 -0.053 0.000 1.011 117 Y CA -2.098 55.981 58.100 -0.035 0.000 1.093 117 Y CB 1.628 40.098 38.460 0.018 0.000 1.201 117 Y HN 0.487 nan 8.280 nan 0.000 0.455 118 K N 2.446 122.878 120.400 0.054 0.000 2.502 118 K HA 0.686 5.005 4.320 -0.001 0.000 0.254 118 K C -1.546 174.991 176.600 -0.105 0.000 0.947 118 K CA -0.615 55.666 56.287 -0.011 0.000 0.834 118 K CB 2.211 34.700 32.500 -0.018 0.000 1.112 118 K HN 0.363 nan 8.250 nan 0.000 0.427 119 V N 3.115 122.991 119.914 -0.063 0.000 2.540 119 V HA 0.415 4.534 4.120 -0.001 0.000 0.302 119 V C -0.525 175.544 176.094 -0.040 0.000 1.035 119 V CA -0.967 61.265 62.300 -0.114 0.000 0.873 119 V CB 1.718 33.519 31.823 -0.037 0.000 0.992 119 V HN 0.640 nan 8.190 nan 0.000 0.428 120 K N 4.798 125.174 120.400 -0.040 0.000 2.270 120 K HA 0.784 5.103 4.320 -0.001 0.000 0.255 120 K C -1.358 175.269 176.600 0.045 0.000 0.936 120 K CA -0.606 55.697 56.287 0.028 0.000 0.809 120 K CB 2.603 35.141 32.500 0.064 0.000 1.131 120 K HN 0.516 nan 8.250 nan 0.000 0.427 121 I N 3.629 124.238 120.570 0.065 0.000 2.569 121 I HA 0.367 4.536 4.170 -0.001 0.000 0.290 121 I C -1.128 175.047 176.117 0.096 0.000 1.088 121 I CA -0.822 60.536 61.300 0.097 0.000 1.047 121 I CB 1.814 39.879 38.000 0.108 0.000 1.237 121 I HN 0.344 nan 8.210 nan 0.000 0.421 122 L N 5.331 126.625 121.223 0.117 0.000 2.404 122 L HA 0.706 5.045 4.340 -0.001 0.000 0.272 122 L C -0.113 176.861 176.870 0.173 0.000 0.980 122 L CA -0.428 54.481 54.840 0.115 0.000 0.836 122 L CB 1.993 44.099 42.059 0.078 0.000 1.238 122 L HN 0.700 nan 8.230 nan 0.000 0.408 123 G N 2.033 110.958 108.800 0.207 0.000 2.495 123 G HA2 0.715 4.675 3.960 -0.001 0.000 0.318 123 G HA3 0.715 4.675 3.960 -0.001 0.000 0.318 123 G C -1.341 173.748 174.900 0.314 0.000 1.257 123 G CA -0.443 44.864 45.100 0.344 0.000 0.962 123 G HN 0.709 nan 8.290 nan 0.000 0.483 124 N N -0.441 118.440 118.700 0.302 0.000 2.823 124 N HA 0.313 5.052 4.740 -0.001 0.000 0.251 124 N C 0.106 175.668 175.510 0.087 0.000 1.392 124 N CA -0.878 52.294 53.050 0.203 0.000 0.864 124 N CB 0.994 39.556 38.487 0.125 0.000 1.481 124 N HN 0.345 nan 8.380 nan 0.000 0.508 125 N N -1.833 116.928 118.700 0.101 0.000 2.828 125 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 125 N C -1.224 174.249 175.510 -0.063 0.000 1.044 125 N CA 0.676 53.754 53.050 0.047 0.000 0.851 125 N CB -1.111 37.455 38.487 0.132 0.000 1.136 125 N HN 0.493 nan 8.380 nan 0.000 0.572 126 F N 2.139 122.105 119.950 0.027 0.000 2.543 126 F HA 0.189 4.716 4.527 -0.001 0.000 0.375 126 F C -1.276 174.511 175.800 -0.022 0.000 1.075 126 F CA -1.174 56.804 58.000 -0.036 0.000 1.225 126 F CB 0.098 39.050 39.000 -0.080 0.000 1.099 126 F HN -0.104 nan 8.300 nan 0.000 0.561 127 P HA 0.093 nan 4.420 nan 0.000 0.271 127 P C 0.113 177.456 177.300 0.072 0.000 1.216 127 P CA -0.062 63.084 63.100 0.077 0.000 0.771 127 P CB 1.016 32.746 31.700 0.049 0.000 0.864 128 A N 3.559 126.410 122.820 0.052 0.000 2.024 128 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 128 A C 1.412 179.007 177.584 0.019 0.000 1.164 128 A CA 1.846 53.904 52.037 0.034 0.000 0.643 128 A CB -0.850 18.167 19.000 0.028 0.000 0.806 128 A HN 0.639 nan 8.150 nan 0.000 0.451 129 D N -0.868 119.543 120.400 0.019 0.000 2.349 129 D HA 0.199 4.838 4.640 -0.001 0.000 0.214 129 D C 0.858 177.162 176.300 0.007 0.000 1.063 129 D CA 0.535 54.541 54.000 0.010 0.000 0.847 129 D CB -0.603 40.203 40.800 0.010 0.000 0.933 129 D HN 0.265 nan 8.370 nan 0.000 0.513 130 G N 1.238 110.047 108.800 0.014 0.000 2.528 130 G HA2 0.345 4.304 3.960 -0.001 0.000 0.289 130 G HA3 0.345 4.304 3.960 -0.001 0.000 0.289 130 G C -1.726 173.164 174.900 -0.017 0.000 1.192 130 G CA -1.206 43.901 45.100 0.011 0.000 0.921 130 G HN -0.154 nan 8.290 nan 0.000 0.512 131 P HA -0.084 nan 4.420 nan 0.000 0.218 131 P C 1.989 179.226 177.300 -0.105 0.000 1.148 131 P CA 0.367 63.428 63.100 -0.066 0.000 0.822 131 P CB 0.144 31.800 31.700 -0.073 0.000 0.784 132 V N -0.820 119.018 119.914 -0.127 0.000 2.244 132 V HA -0.218 3.901 4.120 -0.001 0.000 0.244 132 V C 2.333 178.299 176.094 -0.213 0.000 1.042 132 V CA 1.778 63.936 62.300 -0.237 0.000 1.006 132 V CB -1.044 30.533 31.823 -0.410 0.000 0.641 132 V HN 0.067 nan 8.190 nan 0.000 0.446 133 M N -0.653 118.860 119.600 -0.145 0.000 2.319 133 M HA -0.046 4.433 4.480 -0.001 0.000 0.265 133 M C 2.043 178.303 176.300 -0.067 0.000 1.068 133 M CA 1.208 56.449 55.300 -0.099 0.000 1.118 133 M CB -1.134 31.448 32.600 -0.030 0.000 1.395 133 M HN 0.324 nan 8.290 nan 0.000 0.435 134 Q N 0.078 119.843 119.800 -0.058 0.000 2.435 134 Q HA 0.003 4.342 4.340 -0.001 0.000 0.207 134 Q C 0.309 176.277 176.000 -0.053 0.000 0.956 134 Q CA 0.132 55.908 55.803 -0.045 0.000 0.917 134 Q CB -0.673 28.043 28.738 -0.036 0.000 0.997 134 Q HN 0.657 nan 8.270 nan 0.000 0.497 135 N N 0.680 119.334 118.700 -0.077 0.000 2.740 135 N HA -0.150 4.589 4.740 -0.001 0.000 0.248 135 N C -0.809 174.662 175.510 -0.065 0.000 1.062 135 N CA 0.111 53.116 53.050 -0.075 0.000 0.704 135 N CB -0.085 38.374 38.487 -0.047 0.000 0.968 135 N HN -0.040 nan 8.380 nan 0.000 0.547 136 K N 0.302 120.656 120.400 -0.076 0.000 3.122 136 K HA 0.343 4.662 4.320 -0.001 0.000 0.193 136 K C -0.437 176.105 176.600 -0.097 0.000 1.141 136 K CA -0.056 56.189 56.287 -0.070 0.000 0.975 136 K CB 1.023 33.490 32.500 -0.054 0.000 1.173 136 K HN 0.354 nan 8.250 nan 0.000 0.546 137 A N -0.489 122.256 122.820 -0.125 0.000 2.312 137 A HA 0.710 5.029 4.320 -0.001 0.000 0.328 137 A C 1.062 178.549 177.584 -0.163 0.000 1.158 137 A CA -0.159 51.773 52.037 -0.176 0.000 0.821 137 A CB 0.990 19.841 19.000 -0.249 0.000 1.170 137 A HN 0.390 nan 8.150 nan 0.000 0.490 138 G N 0.800 109.491 108.800 -0.182 0.000 2.632 138 G HA2 0.415 4.374 3.960 -0.001 0.000 0.220 138 G HA3 0.415 4.374 3.960 -0.001 0.000 0.220 138 G C 0.448 175.256 174.900 -0.154 0.000 1.439 138 G CA 0.607 45.622 45.100 -0.142 0.000 0.934 138 G HN 1.118 nan 8.290 nan 0.000 0.536 139 R N -2.359 118.032 120.500 -0.182 0.000 2.663 139 R HA 0.330 4.670 4.340 -0.001 0.000 0.267 139 R C -1.927 174.300 176.300 -0.121 0.000 1.038 139 R CA -1.067 54.952 56.100 -0.135 0.000 0.886 139 R CB 0.623 30.917 30.300 -0.010 0.000 1.249 139 R HN 0.280 nan 8.270 nan 0.000 0.463 140 W N 2.062 123.391 121.300 0.047 0.000 2.266 140 W HA 0.201 4.861 4.660 -0.001 0.000 0.317 140 W C 0.487 177.047 176.519 0.067 0.000 1.310 140 W CA -0.280 57.100 57.345 0.058 0.000 1.207 140 W CB 0.840 30.327 29.460 0.044 0.000 1.199 140 W HN 0.297 nan 8.180 nan 0.000 0.544 141 E N 4.317 124.755 120.200 0.396 0.000 2.392 141 E HA 0.129 4.479 4.350 -0.001 0.000 0.259 141 E C -1.786 174.931 176.600 0.195 0.000 1.108 141 E CA -1.421 55.130 56.400 0.252 0.000 0.916 141 E CB -0.137 29.692 29.700 0.216 0.000 0.989 141 E HN 0.102 nan 8.360 nan 0.000 0.432 142 P HA 0.006 nan 4.420 nan 0.000 0.271 142 P C -0.567 176.756 177.300 0.039 0.000 1.233 142 P CA -0.073 63.069 63.100 0.070 0.000 0.789 142 P CB 0.651 32.382 31.700 0.050 0.000 0.951 143 S N -0.753 114.955 115.700 0.013 0.000 2.618 143 S HA 0.687 5.157 4.470 -0.001 0.000 0.277 143 S C -0.950 173.663 174.600 0.021 0.000 1.138 143 S CA -0.632 57.563 58.200 -0.009 0.000 0.844 143 S CB 1.340 64.494 63.200 -0.078 0.000 1.127 143 S HN 0.353 nan 8.310 nan 0.000 0.474 144 T N 1.362 115.929 114.554 0.021 0.000 2.840 144 T HA 0.489 4.838 4.350 -0.001 0.000 0.287 144 T C -1.003 173.749 174.700 0.086 0.000 0.991 144 T CA -0.522 61.619 62.100 0.070 0.000 0.964 144 T CB 1.415 70.313 68.868 0.050 0.000 0.954 144 T HN 0.746 nan 8.240 nan 0.000 0.438 145 E N 3.340 123.602 120.200 0.103 0.000 2.231 145 E HA 0.503 4.853 4.350 -0.001 0.000 0.277 145 E C -0.367 176.219 176.600 -0.022 0.000 0.999 145 E CA -0.864 55.552 56.400 0.026 0.000 0.827 145 E CB 0.759 30.468 29.700 0.016 0.000 1.101 145 E HN 0.692 nan 8.360 nan 0.000 0.393 146 I N 1.022 121.537 120.570 -0.091 0.000 2.353 146 I HA 0.494 4.663 4.170 -0.001 0.000 0.293 146 I C -0.975 174.905 176.117 -0.396 0.000 0.992 146 I CA -0.882 60.203 61.300 -0.358 0.000 1.268 146 I CB 1.517 39.406 38.000 -0.185 0.000 1.387 146 I HN 0.094 nan 8.210 nan 0.000 0.478 147 V N 7.087 126.561 119.914 -0.734 0.000 2.577 147 V HA 0.608 4.728 4.120 -0.001 0.000 0.303 147 V C -0.959 174.823 176.094 -0.519 0.000 1.042 147 V CA -0.462 61.469 62.300 -0.614 0.000 0.872 147 V CB 1.382 32.802 31.823 -0.670 0.000 0.998 147 V HN 0.842 nan 8.190 nan 0.000 0.423 148 Y N 0.646 120.754 120.300 -0.319 0.000 2.624 148 Y HA 0.637 5.187 4.550 -0.001 0.000 0.334 148 Y C -0.582 175.269 175.900 -0.083 0.000 1.155 148 Y CA -1.319 56.701 58.100 -0.134 0.000 1.046 148 Y CB 1.259 39.751 38.460 0.052 0.000 1.316 148 Y HN 0.622 nan 8.280 nan 0.000 0.457 149 E N 1.698 121.950 120.200 0.087 0.000 2.344 149 E HA 0.554 4.903 4.350 -0.001 0.000 0.270 149 E C -1.483 175.167 176.600 0.083 0.000 1.021 149 E CA -0.430 55.967 56.400 -0.005 0.000 0.887 149 E CB 0.927 30.633 29.700 0.009 0.000 0.997 149 E HN 0.594 nan 8.360 nan 0.000 0.429 150 V N 4.294 124.207 119.914 -0.002 0.000 2.733 150 V HA 0.126 4.245 4.120 -0.001 0.000 0.306 150 V C -0.682 175.417 176.094 0.008 0.000 1.084 150 V CA -0.903 61.423 62.300 0.043 0.000 0.905 150 V CB 1.962 33.815 31.823 0.050 0.000 1.010 150 V HN 0.895 nan 8.190 nan 0.000 0.424 151 D N 3.198 123.612 120.400 0.024 0.000 2.751 151 D HA -0.193 4.447 4.640 -0.001 0.000 0.233 151 D C 1.368 177.677 176.300 0.016 0.000 1.149 151 D CA 1.904 55.915 54.000 0.018 0.000 0.682 151 D CB -1.145 39.664 40.800 0.016 0.000 1.068 151 D HN 1.653 nan 8.370 nan 0.000 0.429 152 G N -2.077 106.731 108.800 0.014 0.000 2.175 152 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.265 152 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.265 152 G C 0.563 175.476 174.900 0.021 0.000 0.979 152 G CA 1.536 46.648 45.100 0.019 0.000 0.663 152 G HN 1.282 nan 8.290 nan 0.000 0.533 153 V N -3.844 116.059 119.914 -0.018 0.000 3.139 153 V HA 0.929 5.049 4.120 -0.001 0.000 0.310 153 V C 0.050 176.003 176.094 -0.235 0.000 1.260 153 V CA -1.602 60.664 62.300 -0.058 0.000 1.064 153 V CB 1.846 33.686 31.823 0.029 0.000 1.160 153 V HN 0.455 nan 8.190 nan 0.000 0.470 154 L N 1.488 122.495 121.223 -0.360 0.000 2.296 154 L HA 0.735 5.074 4.340 -0.001 0.000 0.286 154 L C -0.106 176.643 176.870 -0.201 0.000 1.023 154 L CA -0.250 54.349 54.840 -0.401 0.000 0.812 154 L CB 1.122 42.760 42.059 -0.703 0.000 1.223 154 L HN 0.850 nan 8.230 nan 0.000 0.421 155 R N 2.197 122.478 120.500 -0.366 0.000 2.407 155 R HA 0.773 5.113 4.340 -0.001 0.000 0.303 155 R C -0.446 175.570 176.300 -0.474 0.000 0.981 155 R CA -0.275 55.558 56.100 -0.446 0.000 0.905 155 R CB 1.566 31.492 30.300 -0.624 0.000 1.099 155 R HN 0.759 nan 8.270 nan 0.000 0.459 156 G N 2.203 110.858 108.800 -0.240 0.000 2.482 156 G HA2 0.492 4.451 3.960 -0.001 0.000 0.317 156 G HA3 0.492 4.451 3.960 -0.001 0.000 0.317 156 G C -1.383 173.447 174.900 -0.116 0.000 1.241 156 G CA -0.444 44.588 45.100 -0.114 0.000 0.967 156 G HN 0.507 nan 8.290 nan 0.000 0.482 157 Q N -0.321 119.444 119.800 -0.057 0.000 2.345 157 Q HA 0.640 4.979 4.340 -0.001 0.000 0.275 157 Q C -0.894 175.076 176.000 -0.050 0.000 1.063 157 Q CA -0.889 54.898 55.803 -0.027 0.000 0.819 157 Q CB 2.692 31.488 28.738 0.097 0.000 1.356 157 Q HN 0.798 nan 8.270 nan 0.000 0.418 158 S N 1.393 117.037 115.700 -0.094 0.000 2.550 158 S HA 0.674 5.143 4.470 -0.001 0.000 0.270 158 S C -1.316 173.177 174.600 -0.178 0.000 1.145 158 S CA -0.833 57.294 58.200 -0.122 0.000 0.852 158 S CB 1.014 64.135 63.200 -0.131 0.000 1.119 158 S HN 0.507 nan 8.310 nan 0.000 0.465 159 L N 2.285 123.402 121.223 -0.177 0.000 2.282 159 L HA 0.584 4.923 4.340 -0.001 0.000 0.288 159 L C -0.164 176.636 176.870 -0.117 0.000 1.033 159 L CA -0.455 54.282 54.840 -0.172 0.000 0.807 159 L CB 1.363 43.320 42.059 -0.170 0.000 1.209 159 L HN 0.592 nan 8.230 nan 0.000 0.423 160 M N 2.583 122.117 119.600 -0.111 0.000 2.644 160 M HA 0.741 5.220 4.480 -0.001 0.000 0.316 160 M C -0.509 175.895 176.300 0.173 0.000 1.200 160 M CA -0.578 54.689 55.300 -0.056 0.000 0.944 160 M CB 2.463 34.856 32.600 -0.346 0.000 1.691 160 M HN 0.650 nan 8.290 nan 0.000 0.471 161 A N 2.475 125.509 122.820 0.357 0.000 2.375 161 A HA 0.680 4.999 4.320 -0.001 0.000 0.295 161 A C -1.628 176.265 177.584 0.516 0.000 1.066 161 A CA -0.590 51.686 52.037 0.398 0.000 0.722 161 A CB 1.031 20.174 19.000 0.237 0.000 1.206 161 A HN 0.700 nan 8.150 nan 0.000 0.435 162 L N 2.951 124.340 121.223 0.278 0.000 2.261 162 L HA 0.328 4.667 4.340 -0.001 0.000 0.289 162 L C 0.286 177.096 176.870 -0.100 0.000 1.059 162 L CA -0.010 54.727 54.840 -0.172 0.000 0.816 162 L CB 0.390 42.150 42.059 -0.499 0.000 1.191 162 L HN 0.632 nan 8.230 nan 0.000 0.431 163 K N 4.206 124.523 120.400 -0.138 0.000 2.448 163 K HA 0.207 4.526 4.320 -0.001 0.000 0.278 163 K C -0.748 175.697 176.600 -0.259 0.000 1.009 163 K CA 0.012 56.101 56.287 -0.330 0.000 0.995 163 K CB 0.328 32.696 32.500 -0.219 0.000 0.917 163 K HN 0.585 nan 8.250 nan 0.000 0.481 164 C N 3.655 122.800 119.300 -0.257 0.000 2.898 164 C HA 0.378 4.838 4.460 -0.001 0.000 0.304 164 C C -2.342 172.567 174.990 -0.136 0.000 1.237 164 C CA -1.798 57.119 59.018 -0.168 0.000 1.529 164 C CB 1.556 29.220 27.740 -0.127 0.000 2.021 164 C HN 0.657 nan 8.230 nan 0.000 0.474 165 P HA 0.221 nan 4.420 nan 0.000 0.266 165 P C 0.742 178.007 177.300 -0.060 0.000 1.186 165 P CA 1.868 64.926 63.100 -0.070 0.000 0.767 165 P CB 0.239 31.906 31.700 -0.055 0.000 0.820 166 G N 1.557 110.330 108.800 -0.046 0.000 2.136 166 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.242 166 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.242 166 G C 0.825 175.705 174.900 -0.033 0.000 0.989 166 G CA 0.288 45.369 45.100 -0.032 0.000 0.682 166 G HN 1.073 nan 8.290 nan 0.000 0.522 167 G N -1.032 107.736 108.800 -0.052 0.000 2.155 167 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.257 167 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.257 167 G C 0.373 175.238 174.900 -0.058 0.000 0.983 167 G CA 1.330 46.401 45.100 -0.048 0.000 0.676 167 G HN 1.395 nan 8.290 nan 0.000 0.528 168 R N 0.379 120.827 120.500 -0.087 0.000 2.490 168 R HA 0.531 4.871 4.340 -0.001 0.000 0.278 168 R C -0.290 175.905 176.300 -0.174 0.000 1.069 168 R CA -0.515 55.549 56.100 -0.060 0.000 1.080 168 R CB 0.364 30.644 30.300 -0.034 0.000 1.030 168 R HN 0.325 nan 8.270 nan 0.000 0.491 169 H N 4.468 123.548 119.070 0.016 0.000 2.587 169 H HA 0.200 4.755 4.556 -0.001 0.000 0.325 169 H C -1.006 174.348 175.328 0.043 0.000 1.012 169 H CA -0.726 55.339 56.048 0.028 0.000 1.213 169 H CB 1.692 31.476 29.762 0.037 0.000 1.431 169 H HN 0.312 nan 8.280 nan 0.000 0.492 170 L N 4.664 125.969 121.223 0.136 0.000 2.255 170 L HA 0.178 4.518 4.340 -0.001 0.000 0.289 170 L C 0.557 177.557 176.870 0.217 0.000 1.046 170 L CA -0.274 54.659 54.840 0.155 0.000 0.816 170 L CB 0.629 42.767 42.059 0.131 0.000 1.197 170 L HN 0.616 nan 8.230 nan 0.000 0.427 171 T N 1.758 116.417 114.554 0.176 0.000 2.934 171 T HA 0.738 5.087 4.350 -0.001 0.000 0.283 171 T C 0.052 174.781 174.700 0.049 0.000 1.005 171 T CA -0.352 61.828 62.100 0.134 0.000 1.041 171 T CB 1.296 70.206 68.868 0.071 0.000 1.042 171 T HN 0.869 nan 8.240 nan 0.000 0.505 172 C N 0.416 119.678 119.300 -0.064 0.000 3.241 172 C HA 0.758 5.217 4.460 -0.001 0.000 0.312 172 C C -0.778 174.130 174.990 -0.137 0.000 1.350 172 C CA -1.097 57.764 59.018 -0.262 0.000 1.415 172 C CB 0.325 27.537 27.740 -0.880 0.000 1.770 172 C HN 1.258 nan 8.230 nan 0.000 0.466 173 H N 0.711 119.643 119.070 -0.231 0.000 2.646 173 H HA 0.694 5.250 4.556 -0.001 0.000 0.328 173 H C -1.461 173.707 175.328 -0.266 0.000 0.998 173 H CA -0.712 55.204 56.048 -0.220 0.000 1.225 173 H CB 0.835 30.520 29.762 -0.129 0.000 1.457 173 H HN 0.638 nan 8.280 nan 0.000 0.505 174 L N 5.419 126.612 121.223 -0.051 0.000 2.292 174 L HA 0.209 4.548 4.340 -0.001 0.000 0.284 174 L C -0.484 176.217 176.870 -0.282 0.000 1.065 174 L CA -0.173 54.583 54.840 -0.141 0.000 0.806 174 L CB 0.891 42.843 42.059 -0.179 0.000 1.175 174 L HN 0.717 nan 8.230 nan 0.000 0.431 175 H N 0.810 119.834 119.070 -0.076 0.000 2.685 175 H HA 0.588 5.143 4.556 -0.001 0.000 0.307 175 H C -0.667 174.589 175.328 -0.119 0.000 1.017 175 H CA -0.468 55.522 56.048 -0.097 0.000 1.237 175 H CB 1.068 30.754 29.762 -0.126 0.000 1.409 175 H HN 0.512 nan 8.280 nan 0.000 0.488 176 T N 2.590 117.075 114.554 -0.115 0.000 2.863 176 T HA 0.453 4.802 4.350 -0.001 0.000 0.285 176 T C -0.019 174.471 174.700 -0.351 0.000 1.009 176 T CA -0.844 61.077 62.100 -0.299 0.000 0.989 176 T CB 1.568 70.074 68.868 -0.604 0.000 1.004 176 T HN 0.447 nan 8.240 nan 0.000 0.455 177 T N 2.916 117.289 114.554 -0.300 0.000 2.792 177 T HA 0.507 4.856 4.350 -0.001 0.000 0.280 177 T C -1.146 173.424 174.700 -0.216 0.000 0.990 177 T CA -0.517 61.448 62.100 -0.226 0.000 0.960 177 T CB 0.320 69.153 68.868 -0.058 0.000 0.939 177 T HN 0.415 nan 8.240 nan 0.000 0.439 178 Y N 2.148 122.519 120.300 0.118 0.000 2.331 178 Y HA 0.562 5.112 4.550 -0.001 0.000 0.338 178 Y C 0.856 176.910 175.900 0.257 0.000 0.992 178 Y CA -1.132 57.130 58.100 0.269 0.000 1.121 178 Y CB 1.157 39.779 38.460 0.270 0.000 1.184 178 Y HN 0.328 nan 8.280 nan 0.000 0.469 179 R N 1.784 122.578 120.500 0.490 0.000 2.422 179 R HA 0.377 4.717 4.340 -0.001 0.000 0.307 179 R C -0.424 176.075 176.300 0.332 0.000 1.004 179 R CA -0.641 55.678 56.100 0.365 0.000 0.882 179 R CB 1.860 32.302 30.300 0.236 0.000 1.164 179 R HN 0.626 nan 8.270 nan 0.000 0.489 180 S N 1.323 117.148 115.700 0.209 0.000 2.573 180 S HA 0.031 4.501 4.470 -0.001 0.000 0.277 180 S C 0.911 175.520 174.600 0.016 0.000 1.346 180 S CA -0.037 58.121 58.200 -0.069 0.000 1.034 180 S CB 0.612 63.551 63.200 -0.434 0.000 0.879 180 S HN 0.569 nan 8.310 nan 0.000 0.528 181 K N 1.532 121.923 120.400 -0.016 0.000 2.393 181 K HA 0.129 4.448 4.320 -0.001 0.000 0.193 181 K C 0.180 176.762 176.600 -0.031 0.000 1.026 181 K CA 0.311 56.593 56.287 -0.008 0.000 1.064 181 K CB 0.186 32.679 32.500 -0.012 0.000 0.833 181 K HN 0.448 nan 8.250 nan 0.000 0.521 182 K N 2.126 122.484 120.400 -0.069 0.000 2.118 182 K HA 0.175 4.494 4.320 -0.001 0.000 0.264 182 K C -2.416 174.161 176.600 -0.039 0.000 1.000 182 K CA -1.901 54.349 56.287 -0.062 0.000 0.929 182 K CB 0.575 33.017 32.500 -0.097 0.000 1.021 182 K HN -0.102 nan 8.250 nan 0.000 0.463 183 P HA -0.024 nan 4.420 nan 0.000 0.271 183 P C -0.165 177.133 177.300 -0.003 0.000 1.218 183 P CA 0.041 63.139 63.100 -0.003 0.000 0.780 183 P CB 0.930 32.630 31.700 -0.001 0.000 0.901 184 A N 2.607 125.439 122.820 0.020 0.000 2.131 184 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 184 A C 2.124 179.718 177.584 0.017 0.000 1.158 184 A CA 1.742 53.800 52.037 0.034 0.000 0.665 184 A CB -1.343 17.686 19.000 0.049 0.000 0.795 184 A HN 0.583 nan 8.150 nan 0.000 0.460 185 S N -0.035 115.670 115.700 0.007 0.000 2.402 185 S HA 0.029 4.498 4.470 -0.001 0.000 0.229 185 S C 1.975 176.571 174.600 -0.007 0.000 1.021 185 S CA 0.962 59.163 58.200 0.002 0.000 0.974 185 S CB -0.258 62.943 63.200 0.001 0.000 0.800 185 S HN 0.801 nan 8.310 nan 0.000 0.484 186 A N 0.419 123.229 122.820 -0.016 0.000 2.251 186 A HA 0.419 4.738 4.320 -0.001 0.000 0.209 186 A C 0.565 178.125 177.584 -0.040 0.000 1.187 186 A CA 0.150 52.171 52.037 -0.026 0.000 0.823 186 A CB -0.164 18.817 19.000 -0.032 0.000 0.846 186 A HN 0.394 nan 8.150 nan 0.000 0.486 187 L N -0.282 120.920 121.223 -0.036 0.000 2.346 187 L HA 0.386 4.725 4.340 -0.001 0.000 0.274 187 L C -0.474 176.385 176.870 -0.019 0.000 1.007 187 L CA -0.760 54.051 54.840 -0.048 0.000 0.818 187 L CB 2.030 44.056 42.059 -0.056 0.000 1.284 187 L HN 0.010 nan 8.230 nan 0.000 0.424 188 K N 3.354 123.734 120.400 -0.033 0.000 2.268 188 K HA 0.425 4.744 4.320 -0.001 0.000 0.276 188 K C -0.768 175.822 176.600 -0.016 0.000 1.080 188 K CA -0.530 55.742 56.287 -0.025 0.000 0.910 188 K CB 0.908 33.383 32.500 -0.042 0.000 1.163 188 K HN 0.362 nan 8.250 nan 0.000 0.465 189 M N 5.036 124.639 119.600 0.006 0.000 2.188 189 M HA 0.177 4.657 4.480 -0.001 0.000 0.354 189 M C -1.961 174.328 176.300 -0.018 0.000 1.342 189 M CA -2.617 52.688 55.300 0.007 0.000 1.117 189 M CB -0.196 32.411 32.600 0.010 0.000 1.670 189 M HN 0.385 nan 8.290 nan 0.000 0.466 190 P HA 0.245 nan 4.420 nan 0.000 0.274 190 P C 0.174 177.519 177.300 0.075 0.000 1.231 190 P CA -0.262 62.811 63.100 -0.044 0.000 0.790 190 P CB 0.563 32.176 31.700 -0.146 0.000 0.951 191 G N 1.322 110.212 108.800 0.150 0.000 2.616 191 G HA2 0.230 4.189 3.960 -0.001 0.000 0.268 191 G HA3 0.230 4.189 3.960 -0.001 0.000 0.268 191 G C -0.798 174.328 174.900 0.376 0.000 1.213 191 G CA -0.734 44.509 45.100 0.239 0.000 0.926 191 G HN 0.474 nan 8.290 nan 0.000 0.523 192 F N 2.740 122.799 119.950 0.181 0.000 2.612 192 F HA 0.216 4.743 4.527 -0.000 0.000 0.389 192 F C 1.051 176.962 175.800 0.185 0.000 1.055 192 F CA 0.662 58.730 58.000 0.113 0.000 1.232 192 F CB 0.215 39.195 39.000 -0.034 0.000 1.044 192 F HN 0.687 nan 8.300 nan 0.000 0.560 193 H N 3.911 122.759 119.070 -0.370 0.000 2.918 193 H HA 0.399 4.955 4.556 -0.001 0.000 0.303 193 H C -1.894 173.069 175.328 -0.608 0.000 1.380 193 H CA -1.274 54.632 56.048 -0.238 0.000 1.134 193 H CB 0.607 30.327 29.762 -0.070 0.000 1.842 193 H HN 0.447 nan 8.280 nan 0.000 0.533 194 F N 0.224 120.150 119.950 -0.039 0.000 2.450 194 F HA 0.410 4.936 4.527 -0.002 0.000 0.332 194 F C 0.225 175.982 175.800 -0.071 0.000 1.093 194 F CA -0.608 57.327 58.000 -0.109 0.000 1.003 194 F CB 1.980 40.983 39.000 0.004 0.000 1.151 194 F HN 0.381 nan 8.300 nan 0.000 0.474 195 E N 1.979 122.213 120.200 0.056 0.000 2.186 195 E HA 0.182 4.531 4.350 -0.001 0.000 0.255 195 E C -1.496 175.054 176.600 -0.084 0.000 0.881 195 E CA -0.836 55.530 56.400 -0.056 0.000 0.752 195 E CB 1.274 30.949 29.700 -0.041 0.000 1.176 195 E HN 0.429 nan 8.360 nan 0.000 0.421 196 D N 2.336 122.632 120.400 -0.174 0.000 2.351 196 D HA 0.133 4.772 4.640 -0.001 0.000 0.251 196 D C -0.409 175.678 176.300 -0.355 0.000 1.137 196 D CA 0.406 54.314 54.000 -0.153 0.000 0.879 196 D CB 0.574 41.301 40.800 -0.121 0.000 1.181 196 D HN 0.386 nan 8.370 nan 0.000 0.448 197 H N 2.055 121.063 119.070 -0.104 0.000 2.727 197 H HA 0.293 4.848 4.556 -0.002 0.000 0.330 197 H C -0.213 175.053 175.328 -0.102 0.000 0.986 197 H CA -0.575 55.394 56.048 -0.131 0.000 1.251 197 H CB 1.837 31.495 29.762 -0.174 0.000 1.493 197 H HN 0.175 nan 8.280 nan 0.000 0.515 198 R N 4.344 124.840 120.500 -0.007 0.000 2.246 198 R HA 0.394 4.733 4.340 -0.001 0.000 0.332 198 R C -0.877 175.424 176.300 0.002 0.000 0.974 198 R CA -0.529 55.586 56.100 0.024 0.000 0.837 198 R CB 0.292 30.629 30.300 0.061 0.000 1.145 198 R HN 0.515 nan 8.270 nan 0.000 0.467 199 I N 3.789 124.382 120.570 0.038 0.000 2.354 199 I HA 0.279 4.449 4.170 -0.001 0.000 0.292 199 I C -0.298 175.929 176.117 0.183 0.000 0.989 199 I CA -0.369 60.962 61.300 0.051 0.000 1.188 199 I CB 1.800 39.779 38.000 -0.035 0.000 1.342 199 I HN 0.507 nan 8.210 nan 0.000 0.457 200 E N 6.637 126.964 120.200 0.211 0.000 2.263 200 E HA 0.381 4.731 4.350 -0.001 0.000 0.268 200 E C -1.082 175.647 176.600 0.215 0.000 0.884 200 E CA -0.837 55.706 56.400 0.239 0.000 0.766 200 E CB 2.646 32.508 29.700 0.271 0.000 1.196 200 E HN 0.350 nan 8.360 nan 0.000 0.416 201 I N 4.275 124.956 120.570 0.184 0.000 2.483 201 I HA -0.020 4.149 4.170 -0.001 0.000 0.291 201 I C 1.303 177.505 176.117 0.142 0.000 1.112 201 I CA 0.205 61.607 61.300 0.170 0.000 1.350 201 I CB 0.121 38.217 38.000 0.160 0.000 1.419 201 I HN 0.670 nan 8.210 nan 0.000 0.523 202 M N 4.836 124.517 119.600 0.136 0.000 2.200 202 M HA -0.028 4.452 4.480 -0.001 0.000 0.265 202 M C 0.658 176.996 176.300 0.064 0.000 1.066 202 M CA 1.243 56.593 55.300 0.083 0.000 1.127 202 M CB -0.596 32.044 32.600 0.067 0.000 1.379 202 M HN 0.640 nan 8.290 nan 0.000 0.420 203 E N -0.852 119.397 120.200 0.082 0.000 2.375 203 E HA 0.329 4.678 4.350 -0.001 0.000 0.280 203 E C -1.244 175.385 176.600 0.050 0.000 0.972 203 E CA -0.617 55.814 56.400 0.050 0.000 0.782 203 E CB 1.482 31.188 29.700 0.010 0.000 1.229 203 E HN 0.102 nan 8.360 nan 0.000 0.439 204 E N 2.562 122.757 120.200 -0.009 0.000 1.998 204 E HA 0.178 4.528 4.350 -0.001 0.000 0.257 204 E C 0.294 176.754 176.600 -0.232 0.000 1.038 204 E CA -0.314 55.967 56.400 -0.198 0.000 0.869 204 E CB 0.834 30.484 29.700 -0.084 0.000 1.135 204 E HN 0.502 nan 8.360 nan 0.000 0.430 205 V N 3.408 123.171 119.914 -0.251 0.000 2.287 205 V HA -0.168 3.952 4.120 -0.001 0.000 0.248 205 V C 1.027 177.017 176.094 -0.174 0.000 1.053 205 V CA 1.612 63.814 62.300 -0.163 0.000 1.027 205 V CB -0.329 31.421 31.823 -0.122 0.000 0.646 205 V HN 0.640 nan 8.190 nan 0.000 0.447 206 E N -0.001 120.046 120.200 -0.256 0.000 2.256 206 E HA 0.350 4.700 4.350 -0.001 0.000 0.268 206 E C -0.675 175.769 176.600 -0.261 0.000 0.877 206 E CA -0.927 55.355 56.400 -0.195 0.000 0.757 206 E CB 1.507 31.129 29.700 -0.129 0.000 1.183 206 E HN 0.125 nan 8.360 nan 0.000 0.418 207 K N 2.423 122.731 120.400 -0.153 0.000 2.402 207 K HA 0.088 4.407 4.320 -0.001 0.000 0.279 207 K C 0.702 177.282 176.600 -0.034 0.000 1.082 207 K CA 1.566 57.797 56.287 -0.093 0.000 1.080 207 K CB -0.243 32.234 32.500 -0.038 0.000 0.899 207 K HN 0.738 nan 8.250 nan 0.000 0.469 208 G N 3.742 112.580 108.800 0.064 0.000 2.175 208 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.265 208 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.265 208 G C 0.669 175.663 174.900 0.155 0.000 0.979 208 G CA 0.948 46.161 45.100 0.189 0.000 0.663 208 G HN 0.666 nan 8.290 nan 0.000 0.533 209 K N -1.946 118.468 120.400 0.024 0.000 2.485 209 K HA 0.330 4.649 4.320 -0.001 0.000 0.200 209 K C 0.447 177.042 176.600 -0.009 0.000 1.352 209 K CA 0.634 56.931 56.287 0.016 0.000 0.953 209 K CB 1.070 33.557 32.500 -0.022 0.000 1.387 209 K HN 0.370 nan 8.250 nan 0.000 0.512 210 C N 1.334 120.508 119.300 -0.210 0.000 2.481 210 C HA 0.614 5.073 4.460 -0.001 0.000 0.324 210 C C -1.681 173.060 174.990 -0.415 0.000 1.170 210 C CA -0.634 58.283 59.018 -0.169 0.000 1.361 210 C CB -0.274 27.400 27.740 -0.109 0.000 1.977 210 C HN 0.331 nan 8.230 nan 0.000 0.459 211 Y N 3.119 123.434 120.300 0.025 0.000 2.477 211 Y HA 0.550 5.099 4.550 -0.002 0.000 0.347 211 Y C -0.038 175.885 175.900 0.038 0.000 0.981 211 Y CA -0.630 57.489 58.100 0.032 0.000 1.033 211 Y CB 1.558 40.043 38.460 0.042 0.000 1.245 211 Y HN 0.583 nan 8.280 nan 0.000 0.455 212 K N 2.762 123.273 120.400 0.186 0.000 2.235 212 K HA 0.411 4.730 4.320 -0.001 0.000 0.266 212 K C -1.304 175.394 176.600 0.164 0.000 0.980 212 K CA -0.612 55.757 56.287 0.137 0.000 0.849 212 K CB 1.274 33.824 32.500 0.083 0.000 1.098 212 K HN 0.822 nan 8.250 nan 0.000 0.445 213 Q N 3.826 123.715 119.800 0.148 0.000 2.337 213 Q HA 0.213 4.552 4.340 -0.001 0.000 0.270 213 Q C -1.973 174.121 176.000 0.155 0.000 1.043 213 Q CA -0.888 55.006 55.803 0.153 0.000 0.794 213 Q CB 1.408 30.221 28.738 0.125 0.000 1.281 213 Q HN 0.667 nan 8.270 nan 0.000 0.446 214 Y N 2.149 122.472 120.300 0.039 0.000 2.446 214 Y HA 0.566 5.115 4.550 -0.002 0.000 0.338 214 Y C -1.296 174.613 175.900 0.015 0.000 1.055 214 Y CA -0.536 57.572 58.100 0.013 0.000 1.101 214 Y CB 1.797 40.267 38.460 0.017 0.000 1.221 214 Y HN 0.699 nan 8.280 nan 0.000 0.460 215 E N 3.688 123.354 120.200 -0.889 0.000 2.308 215 E HA 0.702 5.051 4.350 -0.001 0.000 0.275 215 E C -1.977 174.091 176.600 -0.887 0.000 0.890 215 E CA -1.030 54.927 56.400 -0.738 0.000 0.754 215 E CB 1.690 31.213 29.700 -0.294 0.000 1.207 215 E HN 0.870 nan 8.360 nan 0.000 0.426 216 A N 2.374 124.840 122.820 -0.590 0.000 2.342 216 A HA 0.876 5.195 4.320 -0.001 0.000 0.323 216 A C -1.150 176.305 177.584 -0.215 0.000 1.125 216 A CA -0.171 51.691 52.037 -0.292 0.000 0.785 216 A CB 1.586 20.530 19.000 -0.094 0.000 1.221 216 A HN 0.552 nan 8.150 nan 0.000 0.463 217 A N 1.487 124.175 122.820 -0.220 0.000 2.449 217 A HA 0.758 5.077 4.320 -0.001 0.000 0.302 217 A C -1.217 176.173 177.584 -0.325 0.000 1.048 217 A CA -0.494 51.325 52.037 -0.364 0.000 0.708 217 A CB 1.611 20.335 19.000 -0.460 0.000 1.274 217 A HN 1.336 nan 8.150 nan 0.000 0.410 218 V N 1.075 120.768 119.914 -0.369 0.000 2.623 218 V HA 0.681 4.800 4.120 -0.001 0.000 0.304 218 V C 0.522 176.404 176.094 -0.352 0.000 1.054 218 V CA -0.221 61.895 62.300 -0.308 0.000 0.882 218 V CB 2.036 33.753 31.823 -0.176 0.000 1.002 218 V HN 1.297 nan 8.190 nan 0.000 0.424 219 G N 4.437 112.940 108.800 -0.496 0.000 2.319 219 G HA2 0.741 4.701 3.960 -0.001 0.000 0.308 219 G HA3 0.741 4.701 3.960 -0.001 0.000 0.308 219 G C -0.412 174.401 174.900 -0.143 0.000 1.117 219 G CA -0.506 44.374 45.100 -0.367 0.000 0.903 219 G HN 0.877 nan 8.290 nan 0.000 0.436 220 R N 1.119 121.617 120.500 -0.003 0.000 2.752 220 R HA 0.550 4.889 4.340 -0.001 0.000 0.271 220 R C -1.382 174.964 176.300 0.076 0.000 1.026 220 R CA -1.112 54.962 56.100 -0.044 0.000 0.901 220 R CB 1.175 31.485 30.300 0.017 0.000 1.243 220 R HN 0.415 nan 8.270 nan 0.000 0.463 221 Y N -0.669 119.796 120.300 0.274 0.000 2.480 221 Y HA 0.361 4.910 4.550 -0.001 0.000 0.323 221 Y C 0.521 176.609 175.900 0.312 0.000 1.267 221 Y CA -1.076 57.246 58.100 0.371 0.000 1.336 221 Y CB 1.297 39.906 38.460 0.250 0.000 1.361 221 Y HN 0.534 nan 8.280 nan 0.000 0.518 222 C N 3.769 123.388 119.300 0.531 0.000 2.551 222 C HA 0.001 4.460 4.460 -0.001 0.000 0.378 222 C C 1.411 176.492 174.990 0.153 0.000 1.101 222 C CA -0.438 58.682 59.018 0.170 0.000 1.360 222 C CB -2.346 25.484 27.740 0.149 0.000 1.895 222 C HN 0.935 nan 8.230 nan 0.000 0.540 223 D N 3.339 123.808 120.400 0.114 0.000 2.249 223 D HA -0.081 4.559 4.640 -0.001 0.000 0.205 223 D C 1.852 178.178 176.300 0.044 0.000 0.962 223 D CA 1.047 55.102 54.000 0.092 0.000 0.860 223 D CB -0.049 40.803 40.800 0.085 0.000 0.955 223 D HN 0.623 nan 8.370 nan 0.000 0.505 224 A N 1.105 123.933 122.820 0.013 0.000 1.969 224 A HA 0.247 4.566 4.320 -0.001 0.000 0.218 224 A C 1.698 179.284 177.584 0.003 0.000 1.169 224 A CA 1.312 53.347 52.037 -0.003 0.000 0.635 224 A CB -0.212 18.771 19.000 -0.029 0.000 0.810 224 A HN 0.397 nan 8.150 nan 0.000 0.445 225 A N 0.935 123.761 122.820 0.010 0.000 2.586 225 A HA 0.600 4.920 4.320 -0.001 0.000 0.320 225 A C -2.619 174.986 177.584 0.035 0.000 1.281 225 A CA -1.383 50.663 52.037 0.016 0.000 0.775 225 A CB 0.293 19.297 19.000 0.007 0.000 1.122 225 A HN 0.267 nan 8.150 nan 0.000 0.470 226 P HA 0.254 nan 4.420 nan 0.000 0.276 226 P C 0.318 177.636 177.300 0.030 0.000 1.244 226 P CA -0.087 63.035 63.100 0.037 0.000 0.801 226 P CB 1.221 32.937 31.700 0.026 0.000 1.006 227 S N 0.573 116.291 115.700 0.030 0.000 2.579 227 S HA 0.082 4.551 4.470 -0.001 0.000 0.275 227 S C 0.840 175.429 174.600 -0.018 0.000 1.345 227 S CA -0.275 57.936 58.200 0.019 0.000 1.031 227 S CB -0.056 63.156 63.200 0.020 0.000 0.892 227 S HN 0.333 nan 8.310 nan 0.000 0.529 228 K N 3.051 123.433 120.400 -0.029 0.000 2.399 228 K HA 0.293 4.612 4.320 -0.001 0.000 0.204 228 K C 0.111 176.655 176.600 -0.093 0.000 1.023 228 K CA 0.093 56.352 56.287 -0.046 0.000 1.127 228 K CB 0.130 32.615 32.500 -0.026 0.000 0.856 228 K HN 0.556 nan 8.250 nan 0.000 0.514 229 L N -0.748 120.371 121.223 -0.174 0.000 3.184 229 L HA 0.225 4.564 4.340 -0.001 0.000 0.283 229 L C 0.790 177.365 176.870 -0.492 0.000 1.218 229 L CA -0.070 54.574 54.840 -0.326 0.000 1.028 229 L CB 1.119 42.945 42.059 -0.388 0.000 1.400 229 L HN 0.276 nan 8.230 nan 0.000 0.591 230 G N -0.105 108.509 108.800 -0.309 0.000 2.148 230 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.254 230 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.254 230 G C 0.077 174.856 174.900 -0.202 0.000 0.981 230 G CA 0.140 45.106 45.100 -0.224 0.000 0.670 230 G HN 0.535 nan 8.290 nan 0.000 0.528 231 H N 0.254 119.289 119.070 -0.059 0.000 2.551 231 H HA 0.433 4.988 4.556 -0.001 0.000 0.358 231 H C 1.183 176.436 175.328 -0.125 0.000 1.151 231 H CA -0.122 55.874 56.048 -0.087 0.000 1.374 231 H CB 0.489 30.207 29.762 -0.073 0.000 1.473 231 H HN 0.431 nan 8.280 nan 0.000 0.574 232 N N 0.000 118.645 118.700 -0.091 0.000 1.763 232 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 232 N CA 0.000 52.831 53.050 -0.365 0.000 0.885 232 N CB 0.000 37.888 38.487 -0.998 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667