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 2a54_1_B 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 0.000 174.698 174.600 0.163 0.000 1.055 66 S CA 0.000 58.254 58.200 0.090 0.000 1.107 66 S CB 0.000 63.368 63.200 0.280 0.000 0.593 67 K N 0.624 121.014 120.400 -0.017 0.000 2.486 67 K HA 0.082 4.402 4.320 0.000 0.000 0.194 67 K C 1.508 177.945 176.600 -0.272 0.000 1.033 67 K CA 0.646 56.670 56.287 -0.439 0.000 1.004 67 K CB -0.358 31.275 32.500 -1.445 0.000 0.798 67 K HN 0.519 nan 8.250 nan 0.000 0.495 68 T N 0.700 115.296 114.554 0.071 0.000 2.929 68 T HA -0.051 4.299 4.350 0.000 0.000 0.271 68 T C 0.434 174.922 174.700 -0.354 0.000 1.085 68 T CA 0.820 62.879 62.100 -0.069 0.000 1.125 68 T CB -0.171 68.588 68.868 -0.180 0.000 0.874 68 T HN 0.073 nan 8.240 nan 0.000 0.494 69 F N 1.745 121.723 119.950 0.047 0.000 2.441 69 F HA 0.495 5.022 4.527 -0.000 0.000 0.337 69 F C -0.005 175.743 175.800 -0.087 0.000 1.182 69 F CA -0.830 57.167 58.000 -0.005 0.000 1.279 69 F CB -0.207 38.789 39.000 -0.006 0.000 1.614 69 F HN -0.026 nan 8.300 nan 0.000 0.574 70 I N 1.404 121.968 120.570 -0.010 0.000 2.582 70 I HA 0.283 4.453 4.170 0.000 0.000 0.292 70 I C -0.372 175.643 176.117 -0.170 0.000 1.066 70 I CA -1.123 60.064 61.300 -0.189 0.000 1.053 70 I CB 2.497 40.248 38.000 -0.414 0.000 1.241 70 I HN 0.145 nan 8.210 nan 0.000 0.421 71 K N 5.849 126.123 120.400 -0.209 0.000 2.263 71 K HA 0.333 4.653 4.320 0.000 0.000 0.282 71 K C -1.544 174.921 176.600 -0.225 0.000 1.089 71 K CA -0.300 55.909 56.287 -0.130 0.000 0.907 71 K CB 0.409 32.861 32.500 -0.079 0.000 1.148 71 K HN 0.379 nan 8.250 nan 0.000 0.470 72 Y N 3.327 123.592 120.300 -0.057 0.000 2.327 72 Y HA 0.187 4.737 4.550 -0.000 0.000 0.336 72 Y C 0.526 176.372 175.900 -0.090 0.000 1.035 72 Y CA -0.503 57.538 58.100 -0.098 0.000 1.165 72 Y CB 1.312 39.701 38.460 -0.119 0.000 1.181 72 Y HN 0.341 nan 8.280 nan 0.000 0.494 73 V N -0.876 119.060 119.914 0.036 0.000 3.177 73 V HA 0.619 4.739 4.120 0.000 0.000 0.319 73 V C 0.451 176.536 176.094 -0.016 0.000 1.125 73 V CA -0.961 61.344 62.300 0.008 0.000 1.029 73 V CB 1.481 33.301 31.823 -0.004 0.000 1.119 73 V HN 0.825 nan 8.190 nan 0.000 0.452 74 S N 0.539 116.256 115.700 0.027 0.000 3.521 74 S HA -0.144 4.326 4.470 0.000 0.000 0.328 74 S C 1.385 176.036 174.600 0.084 0.000 1.165 74 S CA 1.608 59.858 58.200 0.084 0.000 0.941 74 S CB -1.745 61.551 63.200 0.160 0.000 0.951 74 S HN 2.805 nan 8.310 nan 0.000 0.539 75 G N -0.074 108.745 108.800 0.032 0.000 2.155 75 G HA2 -0.321 3.639 3.960 0.000 0.000 0.257 75 G HA3 -0.321 3.639 3.960 0.000 0.000 0.257 75 G C 0.066 174.943 174.900 -0.037 0.000 0.983 75 G CA 0.265 45.375 45.100 0.015 0.000 0.676 75 G HN 0.789 nan 8.290 nan 0.000 0.528 76 I N 2.145 122.647 120.570 -0.114 0.000 2.587 76 I HA 0.173 4.343 4.170 0.000 0.000 0.284 76 I C -1.370 174.522 176.117 -0.376 0.000 1.134 76 I CA -1.645 59.501 61.300 -0.256 0.000 1.410 76 I CB 0.611 38.356 38.000 -0.426 0.000 1.392 76 I HN -0.067 nan 8.210 nan 0.000 0.545 77 P HA -0.030 nan 4.420 nan 0.000 0.267 77 P C -0.737 176.161 177.300 -0.669 0.000 1.200 77 P CA -0.087 62.795 63.100 -0.362 0.000 0.772 77 P CB 0.465 32.037 31.700 -0.213 0.000 0.855 78 D N 1.491 121.550 120.400 -0.569 0.000 2.473 78 D HA 0.046 4.686 4.640 0.000 0.000 0.226 78 D C 0.487 176.601 176.300 -0.309 0.000 1.089 78 D CA -0.530 53.091 54.000 -0.632 0.000 0.883 78 D CB -0.013 40.606 40.800 -0.302 0.000 1.029 78 D HN 0.304 nan 8.370 nan 0.000 0.517 79 Y N 3.741 123.706 120.300 -0.559 0.000 2.274 79 Y HA -0.190 4.360 4.550 -0.000 0.000 0.290 79 Y C 1.119 176.623 175.900 -0.660 0.000 1.145 79 Y CA 1.690 59.409 58.100 -0.635 0.000 1.203 79 Y CB -0.082 37.850 38.460 -0.880 0.000 0.984 79 Y HN 0.338 nan 8.280 nan 0.000 0.533 80 F N 0.096 119.946 119.950 -0.168 0.000 2.098 80 F HA -0.095 4.432 4.527 -0.000 0.000 0.294 80 F C 2.300 178.126 175.800 0.044 0.000 1.107 80 F CA 1.464 59.281 58.000 -0.304 0.000 1.234 80 F CB -0.540 38.257 39.000 -0.338 0.000 1.002 80 F HN -0.229 nan 8.300 nan 0.000 0.472 81 K N 0.245 120.809 120.400 0.273 0.000 2.147 81 K HA -0.184 4.136 4.320 0.000 0.000 0.205 81 K C 1.906 178.630 176.600 0.206 0.000 1.049 81 K CA 1.260 57.729 56.287 0.303 0.000 0.936 81 K CB -0.365 32.226 32.500 0.152 0.000 0.722 81 K HN 0.409 nan 8.250 nan 0.000 0.446 82 Q N 0.102 119.904 119.800 0.003 0.000 2.364 82 Q HA -0.046 4.294 4.340 0.000 0.000 0.207 82 Q C 1.596 177.535 176.000 -0.101 0.000 0.970 82 Q CA 0.895 56.658 55.803 -0.067 0.000 0.888 82 Q CB 0.167 28.810 28.738 -0.159 0.000 0.951 82 Q HN 0.155 nan 8.270 nan 0.000 0.469 83 S N -0.106 115.493 115.700 -0.169 0.000 2.562 83 S HA 0.055 4.525 4.470 0.000 0.000 0.221 83 S C 0.105 174.528 174.600 -0.294 0.000 0.975 83 S CA 0.155 58.180 58.200 -0.292 0.000 0.918 83 S CB 0.078 63.055 63.200 -0.371 0.000 0.772 83 S HN 0.158 nan 8.310 nan 0.000 0.531 84 F N 2.128 122.102 119.950 0.040 0.000 2.371 84 F HA 0.300 4.827 4.527 -0.000 0.000 0.329 84 F C -1.103 174.704 175.800 0.012 0.000 1.107 84 F CA -2.118 55.908 58.000 0.042 0.000 1.137 84 F CB 0.356 39.389 39.000 0.054 0.000 1.214 84 F HN -0.094 nan 8.300 nan 0.000 0.536 85 P HA -0.024 nan 4.420 nan 0.000 0.236 85 P C 0.481 177.903 177.300 0.203 0.000 1.177 85 P CA 0.911 64.175 63.100 0.274 0.000 0.773 85 P CB 0.236 32.024 31.700 0.146 0.000 0.878 86 E N 0.448 120.668 120.200 0.034 0.000 2.028 86 E HA 0.175 4.525 4.350 0.000 0.000 0.191 86 E C 1.458 177.974 176.600 -0.140 0.000 0.988 86 E CA 1.452 57.830 56.400 -0.037 0.000 0.799 86 E CB -0.705 28.959 29.700 -0.060 0.000 0.755 86 E HN 0.333 nan 8.360 nan 0.000 0.447 87 G N -0.618 107.927 108.800 -0.424 0.000 2.428 87 G HA2 0.085 4.045 3.960 0.000 0.000 0.202 87 G HA3 0.085 4.045 3.960 0.000 0.000 0.202 87 G C -0.910 173.818 174.900 -0.286 0.000 1.247 87 G CA -0.570 44.127 45.100 -0.672 0.000 1.020 87 G HN 0.428 nan 8.290 nan 0.000 0.529 88 F N -2.132 117.687 119.950 -0.219 0.000 2.773 88 F HA 0.863 5.390 4.527 0.000 0.000 0.314 88 F C -0.107 175.709 175.800 0.027 0.000 1.160 88 F CA -0.231 57.733 58.000 -0.060 0.000 0.920 88 F CB 1.284 40.299 39.000 0.026 0.000 1.323 88 F HN 1.332 nan 8.300 nan 0.000 0.457 89 T N -1.227 113.508 114.554 0.301 0.000 2.930 89 T HA 0.790 5.140 4.350 0.000 0.000 0.290 89 T C -1.396 173.538 174.700 0.390 0.000 1.052 89 T CA -0.583 61.576 62.100 0.099 0.000 1.017 89 T CB 2.360 71.230 68.868 0.003 0.000 1.137 89 T HN 1.336 nan 8.240 nan 0.000 0.511 90 W N 0.629 121.970 121.300 0.068 0.000 3.083 90 W HA 0.736 5.396 4.660 0.001 0.000 0.333 90 W C -1.584 174.879 176.519 -0.094 0.000 1.217 90 W CA -1.044 56.321 57.345 0.034 0.000 1.170 90 W CB 1.160 30.690 29.460 0.116 0.000 1.437 90 W HN 1.042 nan 8.180 nan 0.000 0.557 91 E N 1.966 122.373 120.200 0.345 0.000 2.321 91 E HA 0.729 5.079 4.350 0.000 0.000 0.278 91 E C -1.709 175.055 176.600 0.273 0.000 0.902 91 E CA -1.107 55.448 56.400 0.259 0.000 0.758 91 E CB 3.471 33.278 29.700 0.178 0.000 1.213 91 E HN 0.561 nan 8.360 nan 0.000 0.426 92 R N 1.388 122.063 120.500 0.292 0.000 2.604 92 R HA 0.401 4.741 4.340 0.000 0.000 0.270 92 R C -1.603 174.805 176.300 0.180 0.000 1.052 92 R CA -0.400 55.817 56.100 0.194 0.000 0.902 92 R CB 2.663 33.073 30.300 0.183 0.000 1.233 92 R HN 0.665 nan 8.270 nan 0.000 0.455 93 T N 2.302 116.945 114.554 0.149 0.000 2.812 93 T HA 0.347 4.697 4.350 0.000 0.000 0.282 93 T C -0.865 173.965 174.700 0.217 0.000 0.990 93 T CA -0.364 61.844 62.100 0.182 0.000 0.960 93 T CB 1.691 70.639 68.868 0.133 0.000 0.948 93 T HN 0.442 nan 8.240 nan 0.000 0.438 94 T N 3.289 117.976 114.554 0.223 0.000 2.758 94 T HA 0.518 4.868 4.350 0.000 0.000 0.285 94 T C 0.430 175.223 174.700 0.155 0.000 0.981 94 T CA -0.727 61.459 62.100 0.142 0.000 0.965 94 T CB 0.769 69.700 68.868 0.105 0.000 0.927 94 T HN 0.711 nan 8.240 nan 0.000 0.448 95 T N 1.637 116.219 114.554 0.047 0.000 2.767 95 T HA 0.594 4.944 4.350 0.000 0.000 0.284 95 T C -0.666 173.924 174.700 -0.182 0.000 0.973 95 T CA -0.692 61.341 62.100 -0.111 0.000 0.996 95 T CB 0.295 69.127 68.868 -0.059 0.000 0.927 95 T HN 0.368 nan 8.240 nan 0.000 0.456 96 Y N 1.733 121.900 120.300 -0.223 0.000 2.320 96 Y HA 0.274 4.824 4.550 0.000 0.000 0.324 96 Y C 1.882 177.711 175.900 -0.119 0.000 1.190 96 Y CA -1.075 56.975 58.100 -0.083 0.000 1.215 96 Y CB 1.416 39.864 38.460 -0.020 0.000 1.221 96 Y HN 0.859 nan 8.280 nan 0.000 0.486 97 E N -0.355 119.903 120.200 0.097 0.000 2.268 97 E HA -0.187 4.163 4.350 0.000 0.000 0.195 97 E C 0.235 176.854 176.600 0.031 0.000 0.995 97 E CA 1.517 57.945 56.400 0.047 0.000 0.836 97 E CB -0.111 29.626 29.700 0.062 0.000 0.763 97 E HN 0.723 nan 8.360 nan 0.000 0.491 98 D N -0.492 119.941 120.400 0.055 0.000 2.358 98 D HA 0.140 4.780 4.640 0.000 0.000 0.224 98 D C 1.224 177.499 176.300 -0.042 0.000 1.123 98 D CA 0.321 54.334 54.000 0.021 0.000 0.833 98 D CB 0.615 41.446 40.800 0.051 0.000 0.946 98 D HN 0.338 nan 8.370 nan 0.000 0.505 99 G N -0.833 107.890 108.800 -0.128 0.000 2.218 99 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 99 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 99 G C 0.702 175.313 174.900 -0.481 0.000 0.994 99 G CA -0.176 44.777 45.100 -0.244 0.000 0.637 99 G HN 0.743 nan 8.290 nan 0.000 0.505 100 G N -0.064 108.395 108.800 -0.568 0.000 2.491 100 G HA2 0.496 4.456 3.960 0.000 0.000 0.238 100 G HA3 0.496 4.456 3.960 0.000 0.000 0.238 100 G C -0.521 173.820 174.900 -0.933 0.000 1.277 100 G CA -0.009 44.359 45.100 -1.219 0.000 0.851 100 G HN 0.404 nan 8.290 nan 0.000 0.573 101 F N 0.706 120.294 119.950 -0.604 0.000 2.540 101 F HA 0.468 4.995 4.527 0.000 0.000 0.317 101 F C -0.148 175.700 175.800 0.080 0.000 1.104 101 F CA -1.036 56.901 58.000 -0.105 0.000 0.913 101 F CB 2.432 41.395 39.000 -0.061 0.000 1.170 101 F HN 0.189 nan 8.300 nan 0.000 0.450 102 L N 3.348 124.849 121.223 0.464 0.000 2.406 102 L HA 0.552 4.892 4.340 0.000 0.000 0.270 102 L C -1.062 176.005 176.870 0.329 0.000 0.982 102 L CA 0.046 55.158 54.840 0.452 0.000 0.843 102 L CB 1.358 43.758 42.059 0.568 0.000 1.225 102 L HN 0.610 nan 8.230 nan 0.000 0.412 103 T N 3.884 118.593 114.554 0.257 0.000 2.855 103 T HA 0.878 5.228 4.350 0.000 0.000 0.281 103 T C -0.317 174.496 174.700 0.189 0.000 1.007 103 T CA -0.385 61.835 62.100 0.199 0.000 1.009 103 T CB 1.821 70.767 68.868 0.131 0.000 0.983 103 T HN 0.774 nan 8.240 nan 0.000 0.455 104 A N 2.275 125.219 122.820 0.207 0.000 2.572 104 A HA 0.713 5.033 4.320 0.000 0.000 0.295 104 A C -1.439 176.186 177.584 0.069 0.000 1.072 104 A CA -0.724 51.411 52.037 0.163 0.000 0.691 104 A CB 1.486 20.653 19.000 0.278 0.000 1.291 104 A HN 0.900 nan 8.150 nan 0.000 0.404 105 H N 1.655 120.604 119.070 -0.200 0.000 2.600 105 H HA 0.611 5.167 4.556 0.000 0.000 0.357 105 H C -1.588 173.377 175.328 -0.605 0.000 1.106 105 H CA -0.267 55.572 56.048 -0.348 0.000 1.193 105 H CB 1.871 31.522 29.762 -0.186 0.000 1.594 105 H HN 0.710 nan 8.280 nan 0.000 0.526 106 Q N 3.670 122.507 119.800 -1.604 0.000 2.359 106 Q HA 0.199 4.539 4.340 0.000 0.000 0.274 106 Q C -1.815 173.550 176.000 -1.058 0.000 1.074 106 Q CA -0.754 54.269 55.803 -1.300 0.000 0.810 106 Q CB 2.674 30.348 28.738 -1.774 0.000 1.342 106 Q HN 0.849 nan 8.270 nan 0.000 0.427 107 D N 0.819 120.884 120.400 -0.560 0.000 2.278 107 D HA 0.434 5.074 4.640 0.000 0.000 0.245 107 D C -1.258 174.892 176.300 -0.251 0.000 1.052 107 D CA -0.027 53.773 54.000 -0.333 0.000 0.834 107 D CB 1.406 42.124 40.800 -0.136 0.000 1.194 107 D HN 0.257 nan 8.370 nan 0.000 0.481 108 T N 2.404 116.749 114.554 -0.349 0.000 2.770 108 T HA 0.564 4.914 4.350 0.000 0.000 0.283 108 T C -0.644 173.961 174.700 -0.158 0.000 0.988 108 T CA -0.707 61.230 62.100 -0.272 0.000 0.957 108 T CB 1.068 69.439 68.868 -0.827 0.000 0.930 108 T HN 0.431 nan 8.240 nan 0.000 0.443 109 S N 2.793 118.527 115.700 0.057 0.000 2.632 109 S HA 0.821 5.291 4.470 0.000 0.000 0.289 109 S C -1.295 173.431 174.600 0.209 0.000 1.115 109 S CA -1.030 57.232 58.200 0.104 0.000 0.889 109 S CB 1.616 64.844 63.200 0.046 0.000 1.116 109 S HN 0.476 nan 8.310 nan 0.000 0.486 110 L N 1.800 123.161 121.223 0.230 0.000 2.319 110 L HA 0.655 4.995 4.340 0.000 0.000 0.281 110 L C -1.384 175.536 176.870 0.083 0.000 1.005 110 L CA -0.145 54.790 54.840 0.158 0.000 0.828 110 L CB 1.374 43.551 42.059 0.197 0.000 1.227 110 L HN 0.869 nan 8.230 nan 0.000 0.415 111 D N 4.380 124.802 120.400 0.038 0.000 2.472 111 D HA 0.547 5.187 4.640 0.000 0.000 0.234 111 D C 0.877 177.183 176.300 0.010 0.000 1.088 111 D CA 0.892 54.905 54.000 0.021 0.000 0.882 111 D CB 0.946 41.752 40.800 0.010 0.000 1.037 111 D HN 0.870 nan 8.370 nan 0.000 0.520 112 G N 4.831 113.639 108.800 0.014 0.000 2.677 112 G HA2 -0.365 3.595 3.960 0.000 0.000 0.321 112 G HA3 -0.365 3.595 3.960 0.000 0.000 0.321 112 G C 0.735 175.633 174.900 -0.004 0.000 1.181 112 G CA 0.572 45.675 45.100 0.006 0.000 0.965 112 G HN 0.533 nan 8.290 nan 0.000 0.548 113 D N -0.043 120.350 120.400 -0.011 0.000 2.398 113 D HA 0.316 4.956 4.640 0.000 0.000 0.210 113 D C 0.290 176.572 176.300 -0.029 0.000 1.094 113 D CA 0.429 54.416 54.000 -0.022 0.000 0.839 113 D CB 0.375 41.166 40.800 -0.014 0.000 0.963 113 D HN 0.492 nan 8.370 nan 0.000 0.506 114 C N 1.542 120.827 119.300 -0.025 0.000 2.322 114 C HA 0.510 4.970 4.460 0.000 0.000 0.324 114 C C 0.147 175.111 174.990 -0.043 0.000 1.284 114 C CA -0.892 58.106 59.018 -0.033 0.000 1.606 114 C CB -0.822 26.899 27.740 -0.032 0.000 2.251 114 C HN 0.107 nan 8.230 nan 0.000 0.502 115 L N 5.785 126.971 121.223 -0.061 0.000 2.426 115 L HA 0.502 4.842 4.340 0.000 0.000 0.271 115 L C -0.188 176.575 176.870 -0.179 0.000 1.169 115 L CA -0.025 54.777 54.840 -0.063 0.000 0.836 115 L CB 0.936 42.985 42.059 -0.016 0.000 1.112 115 L HN 0.401 nan 8.230 nan 0.000 0.465 116 V N 2.549 122.412 119.914 -0.085 0.000 2.577 116 V HA 0.384 4.504 4.120 0.000 0.000 0.303 116 V C -1.006 175.140 176.094 0.086 0.000 1.042 116 V CA -0.716 61.529 62.300 -0.091 0.000 0.872 116 V CB 1.538 33.351 31.823 -0.016 0.000 0.998 116 V HN 0.332 nan 8.190 nan 0.000 0.423 117 Y N 2.889 123.197 120.300 0.013 0.000 2.377 117 Y HA 0.723 5.273 4.550 -0.000 0.000 0.339 117 Y C 0.078 175.959 175.900 -0.032 0.000 1.011 117 Y CA -2.237 55.853 58.100 -0.015 0.000 1.093 117 Y CB 1.807 40.289 38.460 0.037 0.000 1.201 117 Y HN 0.505 nan 8.280 nan 0.000 0.455 118 K N 2.331 122.779 120.400 0.080 0.000 2.450 118 K HA 0.700 5.020 4.320 0.000 0.000 0.257 118 K C -1.438 175.128 176.600 -0.056 0.000 0.953 118 K CA -0.448 55.850 56.287 0.018 0.000 0.844 118 K CB 2.078 34.581 32.500 0.004 0.000 1.103 118 K HN 0.354 nan 8.250 nan 0.000 0.429 119 V N 2.956 122.855 119.914 -0.026 0.000 2.540 119 V HA 0.447 4.567 4.120 0.000 0.000 0.302 119 V C -0.619 175.463 176.094 -0.020 0.000 1.035 119 V CA -1.020 61.235 62.300 -0.076 0.000 0.873 119 V CB 1.763 33.578 31.823 -0.013 0.000 0.992 119 V HN 0.610 nan 8.190 nan 0.000 0.428 120 K N 4.933 125.320 120.400 -0.023 0.000 2.244 120 K HA 0.775 5.095 4.320 0.000 0.000 0.260 120 K C -1.305 175.319 176.600 0.040 0.000 0.951 120 K CA -0.527 55.774 56.287 0.023 0.000 0.826 120 K CB 2.489 35.012 32.500 0.038 0.000 1.108 120 K HN 0.518 nan 8.250 nan 0.000 0.433 121 I N 3.848 124.453 120.570 0.059 0.000 2.582 121 I HA 0.380 4.550 4.170 0.000 0.000 0.292 121 I C -1.052 175.119 176.117 0.090 0.000 1.066 121 I CA -0.875 60.479 61.300 0.090 0.000 1.053 121 I CB 1.686 39.746 38.000 0.100 0.000 1.241 121 I HN 0.354 nan 8.210 nan 0.000 0.421 122 L N 5.401 126.691 121.223 0.112 0.000 2.404 122 L HA 0.695 5.035 4.340 0.000 0.000 0.272 122 L C -0.122 176.850 176.870 0.171 0.000 0.980 122 L CA -0.426 54.481 54.840 0.112 0.000 0.836 122 L CB 2.000 44.104 42.059 0.075 0.000 1.238 122 L HN 0.692 nan 8.230 nan 0.000 0.408 123 G N 1.975 110.900 108.800 0.209 0.000 2.482 123 G HA2 0.734 4.694 3.960 0.000 0.000 0.317 123 G HA3 0.734 4.694 3.960 0.000 0.000 0.317 123 G C -1.340 173.753 174.900 0.322 0.000 1.241 123 G CA -0.435 44.876 45.100 0.351 0.000 0.967 123 G HN 0.702 nan 8.290 nan 0.000 0.482 124 N N -0.678 118.200 118.700 0.297 0.000 3.046 124 N HA 0.309 5.049 4.740 0.000 0.000 0.243 124 N C 0.068 175.607 175.510 0.049 0.000 1.452 124 N CA -0.869 52.297 53.050 0.193 0.000 0.882 124 N CB 0.888 39.447 38.487 0.121 0.000 1.425 124 N HN 0.339 nan 8.380 nan 0.000 0.517 125 N N -1.968 116.777 118.700 0.074 0.000 2.828 125 N HA -0.173 4.567 4.740 0.000 0.000 0.248 125 N C -1.250 174.192 175.510 -0.113 0.000 1.044 125 N CA 0.685 53.743 53.050 0.014 0.000 0.851 125 N CB -1.212 37.340 38.487 0.108 0.000 1.136 125 N HN 0.493 nan 8.380 nan 0.000 0.572 126 F N 2.425 122.388 119.950 0.022 0.000 2.504 126 F HA 0.214 4.741 4.527 -0.000 0.000 0.369 126 F C -1.135 174.652 175.800 -0.023 0.000 1.082 126 F CA -1.232 56.744 58.000 -0.040 0.000 1.216 126 F CB 0.152 39.102 39.000 -0.084 0.000 1.108 126 F HN -0.087 nan 8.300 nan 0.000 0.554 127 P HA 0.090 nan 4.420 nan 0.000 0.271 127 P C 0.046 177.390 177.300 0.074 0.000 1.216 127 P CA -0.109 63.035 63.100 0.075 0.000 0.771 127 P CB 1.184 32.912 31.700 0.047 0.000 0.864 128 A N 3.543 126.395 122.820 0.053 0.000 1.978 128 A HA -0.200 4.120 4.320 0.000 0.000 0.220 128 A C 1.422 179.019 177.584 0.022 0.000 1.170 128 A CA 1.956 54.015 52.037 0.037 0.000 0.636 128 A CB -0.986 18.031 19.000 0.029 0.000 0.810 128 A HN 0.634 nan 8.150 nan 0.000 0.448 129 D N -0.904 119.510 120.400 0.022 0.000 2.328 129 D HA 0.240 4.880 4.640 0.000 0.000 0.221 129 D C 0.834 177.140 176.300 0.011 0.000 1.072 129 D CA 0.502 54.509 54.000 0.013 0.000 0.850 129 D CB -0.642 40.166 40.800 0.012 0.000 0.922 129 D HN 0.275 nan 8.370 nan 0.000 0.516 130 G N 0.704 109.515 108.800 0.019 0.000 2.528 130 G HA2 0.365 4.325 3.960 0.000 0.000 0.289 130 G HA3 0.365 4.325 3.960 0.000 0.000 0.289 130 G C -1.725 173.168 174.900 -0.012 0.000 1.192 130 G CA -1.405 43.705 45.100 0.016 0.000 0.921 130 G HN -0.151 nan 8.290 nan 0.000 0.512 131 P HA -0.102 nan 4.420 nan 0.000 0.218 131 P C 1.954 179.195 177.300 -0.098 0.000 1.148 131 P CA 0.434 63.498 63.100 -0.059 0.000 0.822 131 P CB 0.193 31.854 31.700 -0.065 0.000 0.784 132 V N -1.055 118.787 119.914 -0.119 0.000 2.283 132 V HA -0.198 3.922 4.120 0.000 0.000 0.243 132 V C 2.256 178.231 176.094 -0.198 0.000 1.039 132 V CA 1.679 63.841 62.300 -0.230 0.000 1.016 132 V CB -0.972 30.594 31.823 -0.429 0.000 0.650 132 V HN 0.076 nan 8.190 nan 0.000 0.449 133 M N -0.566 118.956 119.600 -0.129 0.000 2.394 133 M HA -0.042 4.439 4.480 0.000 0.000 0.264 133 M C 1.970 178.235 176.300 -0.059 0.000 1.073 133 M CA 1.168 56.416 55.300 -0.087 0.000 1.111 133 M CB -1.043 31.543 32.600 -0.023 0.000 1.401 133 M HN 0.341 nan 8.290 nan 0.000 0.448 134 Q N 0.093 119.862 119.800 -0.053 0.000 2.451 134 Q HA 0.033 4.373 4.340 0.000 0.000 0.206 134 Q C 0.127 176.098 176.000 -0.049 0.000 0.947 134 Q CA 0.018 55.797 55.803 -0.041 0.000 0.937 134 Q CB -0.637 28.081 28.738 -0.033 0.000 1.025 134 Q HN 0.639 nan 8.270 nan 0.000 0.511 135 N N 1.065 119.723 118.700 -0.070 0.000 2.714 135 N HA -0.203 4.537 4.740 0.000 0.000 0.253 135 N C -1.014 174.459 175.510 -0.061 0.000 1.024 135 N CA 0.264 53.273 53.050 -0.067 0.000 0.726 135 N CB -0.370 38.093 38.487 -0.040 0.000 0.908 135 N HN 0.081 nan 8.380 nan 0.000 0.542 136 K N -0.029 120.325 120.400 -0.076 0.000 3.309 136 K HA 0.320 4.640 4.320 0.000 0.000 0.187 136 K C 0.499 177.037 176.600 -0.104 0.000 1.085 136 K CA 0.205 56.447 56.287 -0.074 0.000 0.867 136 K CB 0.695 33.161 32.500 -0.057 0.000 0.846 136 K HN 0.347 nan 8.250 nan 0.000 0.522 137 A N 0.553 123.291 122.820 -0.137 0.000 2.132 137 A HA 0.381 4.701 4.320 0.000 0.000 0.213 137 A C 1.361 178.808 177.584 -0.230 0.000 1.154 137 A CA 1.047 52.962 52.037 -0.203 0.000 0.753 137 A CB -0.288 18.551 19.000 -0.267 0.000 0.826 137 A HN 0.609 nan 8.150 nan 0.000 0.469 138 G N 0.508 109.205 108.800 -0.170 0.000 2.595 138 G HA2 -0.300 3.660 3.960 0.000 0.000 0.297 138 G HA3 -0.300 3.660 3.960 0.000 0.000 0.297 138 G C 0.227 175.027 174.900 -0.166 0.000 1.181 138 G CA 0.699 45.708 45.100 -0.153 0.000 0.963 138 G HN 1.444 nan 8.290 nan 0.000 0.541 139 R N -1.401 118.986 120.500 -0.189 0.000 2.680 139 R HA 0.535 4.875 4.340 0.000 0.000 0.269 139 R C -1.279 174.941 176.300 -0.132 0.000 1.026 139 R CA -1.076 54.942 56.100 -0.137 0.000 0.889 139 R CB 0.681 30.973 30.300 -0.014 0.000 1.241 139 R HN 0.547 nan 8.270 nan 0.000 0.463 140 W N 2.232 123.564 121.300 0.053 0.000 2.238 140 W HA 0.180 4.839 4.660 -0.000 0.000 0.321 140 W C 0.543 177.107 176.519 0.075 0.000 1.293 140 W CA -0.258 57.126 57.345 0.066 0.000 1.204 140 W CB 0.725 30.216 29.460 0.053 0.000 1.167 140 W HN 0.311 nan 8.180 nan 0.000 0.553 141 E N 4.282 124.714 120.200 0.386 0.000 2.422 141 E HA 0.041 4.391 4.350 0.000 0.000 0.260 141 E C -1.758 174.973 176.600 0.217 0.000 1.108 141 E CA -1.228 55.329 56.400 0.262 0.000 0.943 141 E CB -0.330 29.504 29.700 0.224 0.000 0.961 141 E HN 0.110 nan 8.360 nan 0.000 0.443 142 P HA -0.002 nan 4.420 nan 0.000 0.270 142 P C -0.589 176.750 177.300 0.066 0.000 1.223 142 P CA -0.027 63.129 63.100 0.093 0.000 0.785 142 P CB 0.673 32.414 31.700 0.067 0.000 0.923 143 S N -0.573 115.154 115.700 0.045 0.000 2.618 143 S HA 0.685 5.155 4.470 0.000 0.000 0.277 143 S C -0.915 173.719 174.600 0.057 0.000 1.138 143 S CA -0.652 57.564 58.200 0.026 0.000 0.844 143 S CB 1.333 64.513 63.200 -0.034 0.000 1.127 143 S HN 0.354 nan 8.310 nan 0.000 0.474 144 T N 1.301 115.887 114.554 0.054 0.000 2.890 144 T HA 0.457 4.807 4.350 0.000 0.000 0.295 144 T C -1.043 173.721 174.700 0.107 0.000 0.993 144 T CA -0.473 61.684 62.100 0.095 0.000 0.979 144 T CB 1.307 70.228 68.868 0.089 0.000 0.967 144 T HN 0.728 nan 8.240 nan 0.000 0.441 145 E N 3.628 123.896 120.200 0.112 0.000 2.249 145 E HA 0.452 4.802 4.350 0.000 0.000 0.280 145 E C -0.108 176.456 176.600 -0.060 0.000 1.016 145 E CA -0.822 55.598 56.400 0.033 0.000 0.830 145 E CB 0.704 30.444 29.700 0.067 0.000 1.081 145 E HN 0.691 nan 8.360 nan 0.000 0.395 146 I N 1.292 121.778 120.570 -0.140 0.000 2.395 146 I HA 0.434 4.604 4.170 0.000 0.000 0.289 146 I C -0.892 174.982 176.117 -0.406 0.000 1.023 146 I CA -0.796 60.234 61.300 -0.450 0.000 1.350 146 I CB 1.281 39.059 38.000 -0.370 0.000 1.409 146 I HN 0.096 nan 8.210 nan 0.000 0.507 147 V N 7.129 126.612 119.914 -0.719 0.000 2.638 147 V HA 0.618 4.738 4.120 0.000 0.000 0.306 147 V C -0.906 174.890 176.094 -0.497 0.000 1.052 147 V CA -0.453 61.504 62.300 -0.572 0.000 0.885 147 V CB 1.501 32.936 31.823 -0.647 0.000 0.999 147 V HN 0.847 nan 8.190 nan 0.000 0.424 148 Y N 0.656 120.748 120.300 -0.348 0.000 2.641 148 Y HA 0.646 5.196 4.550 0.000 0.000 0.333 148 Y C -0.638 175.208 175.900 -0.090 0.000 1.174 148 Y CA -1.358 56.641 58.100 -0.167 0.000 1.057 148 Y CB 1.222 39.676 38.460 -0.009 0.000 1.322 148 Y HN 0.628 nan 8.280 nan 0.000 0.457 149 E N 1.545 121.781 120.200 0.060 0.000 2.338 149 E HA 0.604 4.954 4.350 0.000 0.000 0.272 149 E C -1.499 175.129 176.600 0.046 0.000 1.029 149 E CA -0.529 55.856 56.400 -0.024 0.000 0.872 149 E CB 1.042 30.747 29.700 0.009 0.000 1.015 149 E HN 0.603 nan 8.360 nan 0.000 0.417 150 V N 3.965 123.860 119.914 -0.031 0.000 2.851 150 V HA 0.133 4.253 4.120 0.000 0.000 0.307 150 V C -0.700 175.394 176.094 0.000 0.000 1.129 150 V CA -0.884 61.429 62.300 0.021 0.000 0.932 150 V CB 1.984 33.820 31.823 0.022 0.000 1.024 150 V HN 0.902 nan 8.190 nan 0.000 0.426 151 D N 2.864 123.275 120.400 0.019 0.000 2.837 151 D HA -0.185 4.455 4.640 0.000 0.000 0.230 151 D C 1.331 177.640 176.300 0.015 0.000 1.152 151 D CA 2.059 56.069 54.000 0.016 0.000 0.736 151 D CB -1.158 39.650 40.800 0.012 0.000 1.084 151 D HN 1.734 nan 8.370 nan 0.000 0.429 152 G N -1.856 106.953 108.800 0.014 0.000 2.168 152 G HA2 -0.178 3.782 3.960 0.000 0.000 0.257 152 G HA3 -0.178 3.782 3.960 0.000 0.000 0.257 152 G C 0.509 175.427 174.900 0.030 0.000 0.997 152 G CA 1.453 46.566 45.100 0.022 0.000 0.708 152 G HN 1.327 nan 8.290 nan 0.000 0.520 153 V N -4.310 115.598 119.914 -0.010 0.000 3.119 153 V HA 0.926 5.046 4.120 0.000 0.000 0.311 153 V C -0.182 175.786 176.094 -0.210 0.000 1.259 153 V CA -1.768 60.510 62.300 -0.036 0.000 1.067 153 V CB 1.885 33.727 31.823 0.032 0.000 1.123 153 V HN 0.292 nan 8.190 nan 0.000 0.463 154 L N 1.728 122.745 121.223 -0.344 0.000 2.317 154 L HA 0.659 4.999 4.340 0.000 0.000 0.281 154 L C 0.276 177.023 176.870 -0.205 0.000 1.024 154 L CA -0.288 54.328 54.840 -0.373 0.000 0.810 154 L CB 1.273 42.985 42.059 -0.578 0.000 1.240 154 L HN 0.696 nan 8.230 nan 0.000 0.427 155 R N 1.401 121.669 120.500 -0.386 0.000 2.474 155 R HA 0.769 5.109 4.340 0.000 0.000 0.295 155 R C -0.301 175.737 176.300 -0.437 0.000 0.980 155 R CA -0.693 55.144 56.100 -0.438 0.000 0.934 155 R CB 1.905 31.816 30.300 -0.648 0.000 1.101 155 R HN 0.819 nan 8.270 nan 0.000 0.469 156 G N 1.200 109.883 108.800 -0.195 0.000 2.524 156 G HA2 0.487 4.447 3.960 0.000 0.000 0.310 156 G HA3 0.487 4.447 3.960 0.000 0.000 0.310 156 G C -1.176 173.686 174.900 -0.064 0.000 1.279 156 G CA -0.387 44.668 45.100 -0.075 0.000 0.974 156 G HN 0.400 nan 8.290 nan 0.000 0.484 157 Q N -0.389 119.403 119.800 -0.012 0.000 2.359 157 Q HA 0.662 5.002 4.340 0.000 0.000 0.274 157 Q C -0.831 175.148 176.000 -0.035 0.000 1.074 157 Q CA -0.905 54.895 55.803 -0.005 0.000 0.810 157 Q CB 2.718 31.518 28.738 0.103 0.000 1.342 157 Q HN 0.800 nan 8.270 nan 0.000 0.427 158 S N 1.094 116.751 115.700 -0.072 0.000 2.579 158 S HA 0.683 5.153 4.470 0.000 0.000 0.272 158 S C -1.279 173.226 174.600 -0.158 0.000 1.141 158 S CA -0.859 57.280 58.200 -0.102 0.000 0.843 158 S CB 0.997 64.135 63.200 -0.103 0.000 1.122 158 S HN 0.503 nan 8.310 nan 0.000 0.468 159 L N 2.041 123.170 121.223 -0.156 0.000 2.287 159 L HA 0.571 4.911 4.340 0.000 0.000 0.287 159 L C -0.222 176.593 176.870 -0.092 0.000 1.022 159 L CA -0.425 54.323 54.840 -0.152 0.000 0.814 159 L CB 1.294 43.263 42.059 -0.150 0.000 1.217 159 L HN 0.588 nan 8.230 nan 0.000 0.420 160 M N 2.610 122.160 119.600 -0.083 0.000 2.644 160 M HA 0.788 5.268 4.480 0.000 0.000 0.316 160 M C -0.497 175.922 176.300 0.199 0.000 1.200 160 M CA -0.601 54.692 55.300 -0.011 0.000 0.944 160 M CB 2.497 34.937 32.600 -0.267 0.000 1.691 160 M HN 0.647 nan 8.290 nan 0.000 0.471 161 A N 2.178 125.236 122.820 0.397 0.000 2.402 161 A HA 0.674 4.994 4.320 0.000 0.000 0.291 161 A C -1.639 176.223 177.584 0.463 0.000 1.051 161 A CA -0.610 51.663 52.037 0.394 0.000 0.716 161 A CB 1.103 20.248 19.000 0.243 0.000 1.223 161 A HN 0.612 nan 8.150 nan 0.000 0.425 162 L N 1.924 123.264 121.223 0.196 0.000 2.319 162 L HA 0.345 4.685 4.340 0.000 0.000 0.280 162 L C 0.661 177.480 176.870 -0.085 0.000 1.099 162 L CA 0.239 54.976 54.840 -0.171 0.000 0.828 162 L CB 0.921 42.748 42.059 -0.387 0.000 1.150 162 L HN 0.706 nan 8.230 nan 0.000 0.442 163 K N 4.192 124.500 120.400 -0.153 0.000 2.250 163 K HA 0.251 4.571 4.320 0.000 0.000 0.285 163 K C -0.734 175.697 176.600 -0.283 0.000 1.097 163 K CA -0.455 55.591 56.287 -0.403 0.000 0.913 163 K CB 0.145 32.495 32.500 -0.251 0.000 1.179 163 K HN 0.647 nan 8.250 nan 0.000 0.462 164 C N 5.069 124.203 119.300 -0.276 0.000 2.520 164 C HA 0.355 4.815 4.460 0.000 0.000 0.376 164 C C -2.077 172.827 174.990 -0.142 0.000 1.268 164 C CA -1.447 57.465 59.018 -0.177 0.000 2.414 164 C CB 0.224 27.884 27.740 -0.134 0.000 2.521 164 C HN 0.687 nan 8.230 nan 0.000 0.618 165 P HA 0.287 nan 4.420 nan 0.000 0.267 165 P C 0.649 177.909 177.300 -0.067 0.000 1.205 165 P CA 1.451 64.505 63.100 -0.076 0.000 0.765 165 P CB 0.196 31.860 31.700 -0.059 0.000 0.828 166 G N 2.090 110.855 108.800 -0.057 0.000 2.176 166 G HA2 -0.049 3.911 3.960 0.000 0.000 0.232 166 G HA3 -0.049 3.911 3.960 0.000 0.000 0.232 166 G C 0.809 175.679 174.900 -0.048 0.000 0.986 166 G CA 0.210 45.283 45.100 -0.044 0.000 0.643 166 G HN 1.027 nan 8.290 nan 0.000 0.522 167 G N -0.787 107.965 108.800 -0.080 0.000 2.284 167 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 167 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 167 G C 0.489 175.318 174.900 -0.118 0.000 1.009 167 G CA 0.704 45.754 45.100 -0.083 0.000 0.625 167 G HN 0.940 nan 8.290 nan 0.000 0.501 168 R N 1.161 121.607 120.500 -0.091 0.000 2.643 168 R HA 0.389 4.729 4.340 0.000 0.000 0.270 168 R C -0.246 175.964 176.300 -0.151 0.000 1.061 168 R CA -0.077 55.994 56.100 -0.048 0.000 1.107 168 R CB 0.233 30.525 30.300 -0.012 0.000 0.999 168 R HN 0.454 nan 8.270 nan 0.000 0.460 169 H N 1.998 121.077 119.070 0.014 0.000 2.458 169 H HA 0.206 4.762 4.556 -0.000 0.000 0.330 169 H C -0.623 174.726 175.328 0.035 0.000 1.111 169 H CA -0.718 55.343 56.048 0.022 0.000 1.245 169 H CB 1.877 31.660 29.762 0.035 0.000 1.456 169 H HN 0.146 nan 8.280 nan 0.000 0.488 170 L N 3.246 124.553 121.223 0.140 0.000 2.305 170 L HA 0.227 4.567 4.340 0.000 0.000 0.284 170 L C 0.336 177.325 176.870 0.199 0.000 1.013 170 L CA -0.345 54.582 54.840 0.145 0.000 0.819 170 L CB 1.251 43.381 42.059 0.118 0.000 1.227 170 L HN 0.703 nan 8.230 nan 0.000 0.417 171 T N 1.627 116.280 114.554 0.165 0.000 2.944 171 T HA 0.800 5.150 4.350 0.000 0.000 0.284 171 T C -0.019 174.711 174.700 0.050 0.000 1.010 171 T CA -0.295 61.882 62.100 0.128 0.000 1.025 171 T CB 1.389 70.299 68.868 0.070 0.000 1.079 171 T HN 0.950 nan 8.240 nan 0.000 0.516 172 C N 0.107 119.374 119.300 -0.054 0.000 3.288 172 C HA 0.775 5.235 4.460 0.000 0.000 0.318 172 C C -0.896 174.020 174.990 -0.123 0.000 1.356 172 C CA -1.076 57.794 59.018 -0.247 0.000 1.359 172 C CB 0.306 27.539 27.740 -0.846 0.000 1.688 172 C HN 1.297 nan 8.230 nan 0.000 0.467 173 H N 0.625 119.563 119.070 -0.219 0.000 2.727 173 H HA 0.706 5.262 4.556 0.000 0.000 0.330 173 H C -1.536 173.649 175.328 -0.238 0.000 0.986 173 H CA -0.705 55.220 56.048 -0.204 0.000 1.251 173 H CB 0.906 30.595 29.762 -0.122 0.000 1.493 173 H HN 0.641 nan 8.280 nan 0.000 0.515 174 L N 5.237 126.440 121.223 -0.033 0.000 2.292 174 L HA 0.237 4.577 4.340 0.000 0.000 0.284 174 L C -0.535 176.180 176.870 -0.257 0.000 1.065 174 L CA -0.170 54.599 54.840 -0.119 0.000 0.806 174 L CB 0.986 42.949 42.059 -0.161 0.000 1.175 174 L HN 0.717 nan 8.230 nan 0.000 0.431 175 H N 0.719 119.750 119.070 -0.065 0.000 2.800 175 H HA 0.623 5.179 4.556 0.000 0.000 0.322 175 H C -0.742 174.525 175.328 -0.101 0.000 0.979 175 H CA -0.462 55.536 56.048 -0.083 0.000 1.277 175 H CB 1.295 30.987 29.762 -0.116 0.000 1.484 175 H HN 0.525 nan 8.280 nan 0.000 0.512 176 T N 2.396 116.902 114.554 -0.080 0.000 2.887 176 T HA 0.506 4.856 4.350 0.000 0.000 0.288 176 T C -0.127 174.392 174.700 -0.303 0.000 1.021 176 T CA -0.816 61.135 62.100 -0.248 0.000 1.000 176 T CB 1.761 70.317 68.868 -0.519 0.000 1.034 176 T HN 0.445 nan 8.240 nan 0.000 0.467 177 T N 2.513 116.895 114.554 -0.288 0.000 2.824 177 T HA 0.537 4.887 4.350 0.000 0.000 0.282 177 T C -1.313 173.248 174.700 -0.231 0.000 0.993 177 T CA -0.516 61.455 62.100 -0.215 0.000 0.967 177 T CB 0.451 69.285 68.868 -0.058 0.000 0.960 177 T HN 0.420 nan 8.240 nan 0.000 0.441 178 Y N 2.032 122.402 120.300 0.116 0.000 2.331 178 Y HA 0.576 5.126 4.550 0.000 0.000 0.338 178 Y C 0.812 176.863 175.900 0.252 0.000 0.992 178 Y CA -1.095 57.164 58.100 0.265 0.000 1.121 178 Y CB 1.228 39.836 38.460 0.247 0.000 1.184 178 Y HN 0.314 nan 8.280 nan 0.000 0.469 179 R N 1.775 122.561 120.500 0.477 0.000 2.422 179 R HA 0.354 4.694 4.340 0.000 0.000 0.307 179 R C -0.443 176.045 176.300 0.314 0.000 1.004 179 R CA -0.646 55.664 56.100 0.350 0.000 0.882 179 R CB 1.848 32.282 30.300 0.223 0.000 1.164 179 R HN 0.634 nan 8.270 nan 0.000 0.489 180 S N 1.436 117.249 115.700 0.189 0.000 2.563 180 S HA -0.002 4.468 4.470 0.000 0.000 0.284 180 S C 0.986 175.577 174.600 -0.014 0.000 1.331 180 S CA 0.030 58.166 58.200 -0.106 0.000 1.047 180 S CB 0.595 63.503 63.200 -0.488 0.000 0.859 180 S HN 0.562 nan 8.310 nan 0.000 0.514 181 K N 1.957 122.332 120.400 -0.042 0.000 2.432 181 K HA 0.084 4.404 4.320 0.000 0.000 0.196 181 K C 0.370 176.935 176.600 -0.057 0.000 1.038 181 K CA 0.573 56.836 56.287 -0.039 0.000 0.986 181 K CB 0.114 32.583 32.500 -0.052 0.000 0.782 181 K HN 0.465 nan 8.250 nan 0.000 0.485 182 K N 1.868 122.209 120.400 -0.097 0.000 2.118 182 K HA 0.175 4.495 4.320 0.000 0.000 0.264 182 K C -2.408 174.156 176.600 -0.059 0.000 1.000 182 K CA -1.871 54.365 56.287 -0.084 0.000 0.929 182 K CB 0.632 33.061 32.500 -0.119 0.000 1.021 182 K HN -0.099 nan 8.250 nan 0.000 0.463 183 P HA 0.039 nan 4.420 nan 0.000 0.274 183 P C -0.168 177.123 177.300 -0.016 0.000 1.231 183 P CA -0.087 63.003 63.100 -0.016 0.000 0.790 183 P CB 1.137 32.831 31.700 -0.009 0.000 0.951 184 A N 2.615 125.441 122.820 0.009 0.000 2.024 184 A HA -0.186 4.134 4.320 0.000 0.000 0.220 184 A C 2.130 179.719 177.584 0.009 0.000 1.164 184 A CA 2.160 54.212 52.037 0.025 0.000 0.643 184 A CB -1.615 17.413 19.000 0.046 0.000 0.806 184 A HN 0.676 nan 8.150 nan 0.000 0.451 185 S N -0.560 115.141 115.700 0.002 0.000 2.474 185 S HA 0.184 4.654 4.470 0.000 0.000 0.235 185 S C 1.558 176.151 174.600 -0.011 0.000 0.997 185 S CA 0.959 59.157 58.200 -0.002 0.000 0.949 185 S CB -0.330 62.869 63.200 -0.001 0.000 0.766 185 S HN 0.921 nan 8.310 nan 0.000 0.517 186 A N 0.402 123.209 122.820 -0.022 0.000 2.345 186 A HA 0.624 4.944 4.320 0.000 0.000 0.225 186 A C 0.416 177.973 177.584 -0.046 0.000 1.243 186 A CA -0.343 51.675 52.037 -0.032 0.000 0.875 186 A CB -0.085 18.892 19.000 -0.038 0.000 0.929 186 A HN 0.508 nan 8.150 nan 0.000 0.502 187 L N -0.387 120.811 121.223 -0.041 0.000 2.362 187 L HA 0.401 4.741 4.340 0.000 0.000 0.271 187 L C 0.013 176.868 176.870 -0.025 0.000 1.002 187 L CA -0.703 54.105 54.840 -0.055 0.000 0.818 187 L CB 2.182 44.200 42.059 -0.068 0.000 1.298 187 L HN 0.040 nan 8.230 nan 0.000 0.420 188 K N 3.609 123.988 120.400 -0.036 0.000 2.267 188 K HA 0.362 4.682 4.320 0.000 0.000 0.282 188 K C -0.726 175.863 176.600 -0.020 0.000 1.078 188 K CA -0.642 55.628 56.287 -0.027 0.000 0.903 188 K CB 0.629 33.104 32.500 -0.042 0.000 1.111 188 K HN 0.468 nan 8.250 nan 0.000 0.475 189 M N 5.911 125.513 119.600 0.003 0.000 2.211 189 M HA 0.230 4.710 4.480 0.000 0.000 0.356 189 M C -1.957 174.330 176.300 -0.023 0.000 1.216 189 M CA -2.412 52.892 55.300 0.006 0.000 1.134 189 M CB 0.355 32.962 32.600 0.012 0.000 1.564 189 M HN 0.459 nan 8.290 nan 0.000 0.463 190 P HA 0.274 nan 4.420 nan 0.000 0.277 190 P C 0.081 177.428 177.300 0.080 0.000 1.240 190 P CA -0.270 62.803 63.100 -0.045 0.000 0.798 190 P CB 0.649 32.257 31.700 -0.153 0.000 0.979 191 G N 1.194 110.090 108.800 0.159 0.000 2.621 191 G HA2 0.232 4.192 3.960 0.000 0.000 0.271 191 G HA3 0.232 4.192 3.960 0.000 0.000 0.271 191 G C -0.809 174.325 174.900 0.390 0.000 1.236 191 G CA -0.744 44.505 45.100 0.248 0.000 0.958 191 G HN 0.473 nan 8.290 nan 0.000 0.512 192 F N 2.552 122.617 119.950 0.193 0.000 2.612 192 F HA 0.239 4.766 4.527 0.000 0.000 0.389 192 F C 1.050 176.972 175.800 0.205 0.000 1.055 192 F CA 0.672 58.744 58.000 0.121 0.000 1.232 192 F CB 0.253 39.243 39.000 -0.015 0.000 1.044 192 F HN 0.689 nan 8.300 nan 0.000 0.560 193 H N 3.713 122.582 119.070 -0.336 0.000 2.918 193 H HA 0.389 4.945 4.556 0.000 0.000 0.303 193 H C -1.910 173.063 175.328 -0.592 0.000 1.380 193 H CA -1.248 54.679 56.048 -0.203 0.000 1.134 193 H CB 0.586 30.307 29.762 -0.068 0.000 1.842 193 H HN 0.436 nan 8.280 nan 0.000 0.533 194 F N 0.225 120.170 119.950 -0.008 0.000 2.458 194 F HA 0.434 4.961 4.527 0.000 0.000 0.330 194 F C 0.176 175.948 175.800 -0.047 0.000 1.082 194 F CA -0.621 57.329 58.000 -0.084 0.000 0.995 194 F CB 1.915 40.919 39.000 0.007 0.000 1.170 194 F HN 0.384 nan 8.300 nan 0.000 0.478 195 E N 1.932 122.157 120.200 0.042 0.000 2.235 195 E HA 0.201 4.551 4.350 0.000 0.000 0.252 195 E C -1.516 174.955 176.600 -0.214 0.000 0.886 195 E CA -0.860 55.467 56.400 -0.122 0.000 0.767 195 E CB 1.398 31.007 29.700 -0.152 0.000 1.205 195 E HN 0.435 nan 8.360 nan 0.000 0.421 196 D N 2.317 122.576 120.400 -0.235 0.000 2.350 196 D HA 0.161 4.801 4.640 0.000 0.000 0.249 196 D C -0.319 175.737 176.300 -0.408 0.000 1.119 196 D CA 0.370 54.254 54.000 -0.193 0.000 0.886 196 D CB 0.670 41.398 40.800 -0.119 0.000 1.195 196 D HN 0.389 nan 8.370 nan 0.000 0.437 197 H N 1.578 120.595 119.070 -0.088 0.000 2.609 197 H HA 0.360 4.916 4.556 0.000 0.000 0.344 197 H C -0.395 174.888 175.328 -0.075 0.000 1.040 197 H CA -0.750 55.231 56.048 -0.112 0.000 1.216 197 H CB 1.998 31.665 29.762 -0.158 0.000 1.529 197 H HN 0.111 nan 8.280 nan 0.000 0.519 198 R N 3.534 124.055 120.500 0.036 0.000 2.288 198 R HA 0.417 4.757 4.340 0.000 0.000 0.326 198 R C -1.379 174.958 176.300 0.061 0.000 0.959 198 R CA -0.351 55.788 56.100 0.067 0.000 0.834 198 R CB -0.088 30.264 30.300 0.087 0.000 1.157 198 R HN 0.561 nan 8.270 nan 0.000 0.470 199 I N 3.852 124.480 120.570 0.096 0.000 2.389 199 I HA 0.339 4.509 4.170 0.000 0.000 0.288 199 I C -0.402 175.843 176.117 0.214 0.000 0.999 199 I CA -0.499 60.864 61.300 0.105 0.000 1.129 199 I CB 1.980 39.994 38.000 0.023 0.000 1.288 199 I HN 0.537 nan 8.210 nan 0.000 0.444 200 E N 7.069 127.414 120.200 0.241 0.000 2.218 200 E HA 0.439 4.789 4.350 0.000 0.000 0.263 200 E C -0.847 175.875 176.600 0.204 0.000 0.879 200 E CA -0.594 55.944 56.400 0.230 0.000 0.762 200 E CB 2.708 32.541 29.700 0.221 0.000 1.166 200 E HN 0.490 nan 8.360 nan 0.000 0.415 201 I N 4.583 125.258 120.570 0.175 0.000 2.241 201 I HA 0.043 4.213 4.170 0.000 0.000 0.294 201 I C 1.395 177.587 176.117 0.125 0.000 1.145 201 I CA 0.002 61.396 61.300 0.157 0.000 1.261 201 I CB 0.054 38.143 38.000 0.149 0.000 1.475 201 I HN 0.580 nan 8.210 nan 0.000 0.533 202 M N 1.865 121.535 119.600 0.116 0.000 2.098 202 M HA 0.014 4.494 4.480 0.000 0.000 0.262 202 M C 0.886 177.218 176.300 0.054 0.000 1.072 202 M CA 1.493 56.835 55.300 0.070 0.000 1.133 202 M CB -0.183 32.447 32.600 0.051 0.000 1.344 202 M HN 0.408 nan 8.290 nan 0.000 0.414 203 E N 1.292 121.531 120.200 0.065 0.000 2.145 203 E HA 0.185 4.535 4.350 0.000 0.000 0.270 203 E C -1.160 175.476 176.600 0.060 0.000 0.906 203 E CA -0.054 56.373 56.400 0.044 0.000 0.761 203 E CB 1.543 31.253 29.700 0.017 0.000 1.116 203 E HN 0.156 nan 8.360 nan 0.000 0.408 204 E N 4.102 124.323 120.200 0.035 0.000 1.986 204 E HA 0.125 4.475 4.350 0.000 0.000 0.264 204 E C 0.503 177.063 176.600 -0.067 0.000 1.023 204 E CA -0.256 56.142 56.400 -0.003 0.000 0.834 204 E CB 0.645 30.361 29.700 0.026 0.000 1.111 204 E HN 0.310 nan 8.360 nan 0.000 0.417 205 V N 3.692 123.543 119.914 -0.105 0.000 2.307 205 V HA -0.116 4.004 4.120 0.000 0.000 0.245 205 V C 0.433 176.452 176.094 -0.125 0.000 1.045 205 V CA 1.420 63.662 62.300 -0.096 0.000 1.024 205 V CB -0.295 31.479 31.823 -0.083 0.000 0.651 205 V HN 0.616 nan 8.190 nan 0.000 0.449 206 E N -1.685 118.388 120.200 -0.211 0.000 2.314 206 E HA 0.476 4.826 4.350 0.000 0.000 0.272 206 E C -0.287 176.151 176.600 -0.270 0.000 0.884 206 E CA -0.832 55.453 56.400 -0.193 0.000 0.753 206 E CB 2.537 32.140 29.700 -0.162 0.000 1.213 206 E HN 0.087 nan 8.360 nan 0.000 0.432 207 K N 0.632 120.941 120.400 -0.151 0.000 1.830 207 K HA -0.380 3.940 4.320 0.000 0.000 0.112 207 K C 1.119 177.674 176.600 -0.075 0.000 1.153 207 K CA 2.763 58.992 56.287 -0.097 0.000 0.408 207 K CB -1.320 31.141 32.500 -0.066 0.000 0.588 207 K HN 0.976 nan 8.250 nan 0.000 0.935 208 G N -1.683 107.151 108.800 0.056 0.000 2.611 208 G HA2 -0.302 3.658 3.960 0.000 0.000 0.208 208 G HA3 -0.302 3.658 3.960 0.000 0.000 0.208 208 G C 0.884 175.811 174.900 0.045 0.000 1.201 208 G CA 0.835 45.974 45.100 0.065 0.000 0.739 208 G HN 0.362 nan 8.290 nan 0.000 0.528 209 K N -1.463 118.792 120.400 -0.242 0.000 2.550 209 K HA 0.431 4.751 4.320 0.000 0.000 0.205 209 K C -0.141 176.298 176.600 -0.268 0.000 1.429 209 K CA 0.648 56.843 56.287 -0.154 0.000 0.997 209 K CB 1.752 34.195 32.500 -0.094 0.000 1.328 209 K HN 0.450 nan 8.250 nan 0.000 0.546 210 C N 1.465 120.404 119.300 -0.601 0.000 2.446 210 C HA 0.607 5.067 4.460 0.000 0.000 0.329 210 C C -1.728 172.931 174.990 -0.552 0.000 1.166 210 C CA -0.623 58.157 59.018 -0.396 0.000 1.341 210 C CB -0.305 27.323 27.740 -0.187 0.000 1.970 210 C HN 0.321 nan 8.230 nan 0.000 0.452 211 Y N 3.239 123.555 120.300 0.027 0.000 2.477 211 Y HA 0.585 5.134 4.550 -0.000 0.000 0.347 211 Y C 0.099 176.023 175.900 0.041 0.000 0.981 211 Y CA -0.809 57.312 58.100 0.035 0.000 1.033 211 Y CB 1.408 39.894 38.460 0.044 0.000 1.245 211 Y HN 0.432 nan 8.280 nan 0.000 0.455 212 K N 2.273 122.785 120.400 0.187 0.000 2.206 212 K HA 0.435 4.755 4.320 0.000 0.000 0.264 212 K C -1.113 175.579 176.600 0.154 0.000 0.967 212 K CA -0.841 55.528 56.287 0.137 0.000 0.844 212 K CB 2.010 34.563 32.500 0.089 0.000 1.099 212 K HN 0.672 nan 8.250 nan 0.000 0.441 213 Q N 3.059 122.944 119.800 0.142 0.000 2.323 213 Q HA 0.242 4.582 4.340 0.000 0.000 0.271 213 Q C -1.893 174.201 176.000 0.156 0.000 1.048 213 Q CA -0.844 55.048 55.803 0.149 0.000 0.792 213 Q CB 1.407 30.219 28.738 0.123 0.000 1.280 213 Q HN 0.616 nan 8.270 nan 0.000 0.441 214 Y N 2.117 122.441 120.300 0.039 0.000 2.420 214 Y HA 0.556 5.106 4.550 -0.000 0.000 0.334 214 Y C -1.186 174.726 175.900 0.020 0.000 1.094 214 Y CA -0.484 57.625 58.100 0.016 0.000 1.126 214 Y CB 1.762 40.232 38.460 0.017 0.000 1.217 214 Y HN 0.734 nan 8.280 nan 0.000 0.462 215 E N 3.519 123.255 120.200 -0.775 0.000 2.308 215 E HA 0.739 5.089 4.350 0.000 0.000 0.275 215 E C -1.986 174.104 176.600 -0.850 0.000 0.890 215 E CA -1.031 55.004 56.400 -0.608 0.000 0.754 215 E CB 1.655 31.206 29.700 -0.248 0.000 1.207 215 E HN 0.845 nan 8.360 nan 0.000 0.426 216 A N 2.358 124.870 122.820 -0.512 0.000 2.355 216 A HA 0.887 5.207 4.320 0.000 0.000 0.317 216 A C -1.177 176.300 177.584 -0.178 0.000 1.094 216 A CA -0.139 51.736 52.037 -0.271 0.000 0.764 216 A CB 1.601 20.552 19.000 -0.082 0.000 1.230 216 A HN 0.588 nan 8.150 nan 0.000 0.448 217 A N 1.486 124.192 122.820 -0.190 0.000 2.449 217 A HA 0.746 5.066 4.320 0.000 0.000 0.302 217 A C -1.255 176.153 177.584 -0.294 0.000 1.048 217 A CA -0.479 51.377 52.037 -0.301 0.000 0.708 217 A CB 1.604 20.399 19.000 -0.342 0.000 1.274 217 A HN 1.329 nan 8.150 nan 0.000 0.410 218 V N 1.208 120.920 119.914 -0.336 0.000 2.577 218 V HA 0.682 4.802 4.120 0.000 0.000 0.303 218 V C 0.560 176.457 176.094 -0.327 0.000 1.042 218 V CA -0.213 61.915 62.300 -0.287 0.000 0.872 218 V CB 2.010 33.735 31.823 -0.164 0.000 0.998 218 V HN 1.287 nan 8.190 nan 0.000 0.423 219 G N 4.532 113.065 108.800 -0.446 0.000 2.319 219 G HA2 0.744 4.704 3.960 0.000 0.000 0.308 219 G HA3 0.744 4.704 3.960 0.000 0.000 0.308 219 G C -0.416 174.425 174.900 -0.098 0.000 1.117 219 G CA -0.491 44.442 45.100 -0.279 0.000 0.903 219 G HN 0.886 nan 8.290 nan 0.000 0.436 220 R N 1.093 121.598 120.500 0.008 0.000 2.766 220 R HA 0.530 4.870 4.340 0.000 0.000 0.270 220 R C -1.398 174.946 176.300 0.073 0.000 1.035 220 R CA -1.098 54.974 56.100 -0.047 0.000 0.911 220 R CB 1.094 31.402 30.300 0.014 0.000 1.243 220 R HN 0.418 nan 8.270 nan 0.000 0.460 221 Y N -0.648 119.817 120.300 0.275 0.000 2.496 221 Y HA 0.391 4.941 4.550 0.000 0.000 0.325 221 Y C 0.470 176.511 175.900 0.236 0.000 1.271 221 Y CA -1.059 57.265 58.100 0.374 0.000 1.368 221 Y CB 1.285 39.895 38.460 0.251 0.000 1.415 221 Y HN 0.544 nan 8.280 nan 0.000 0.527 222 C N 3.447 122.994 119.300 0.412 0.000 2.305 222 C HA 0.056 4.516 4.460 0.000 0.000 0.378 222 C C 1.260 176.299 174.990 0.082 0.000 1.047 222 C CA -0.547 58.494 59.018 0.038 0.000 1.385 222 C CB -2.310 25.427 27.740 -0.005 0.000 1.825 222 C HN 0.910 nan 8.230 nan 0.000 0.508 223 D N 3.318 123.755 120.400 0.060 0.000 2.305 223 D HA -0.055 4.585 4.640 0.000 0.000 0.206 223 D C 1.771 178.083 176.300 0.019 0.000 0.974 223 D CA 0.976 55.013 54.000 0.061 0.000 0.871 223 D CB -0.038 40.804 40.800 0.070 0.000 0.947 223 D HN 0.607 nan 8.370 nan 0.000 0.516 224 A N 0.787 123.600 122.820 -0.013 0.000 2.014 224 A HA 0.339 4.659 4.320 0.000 0.000 0.218 224 A C 1.658 179.235 177.584 -0.012 0.000 1.163 224 A CA 1.074 53.099 52.037 -0.019 0.000 0.652 224 A CB -0.123 18.853 19.000 -0.039 0.000 0.808 224 A HN 0.369 nan 8.150 nan 0.000 0.449 225 A N 1.118 123.933 122.820 -0.010 0.000 2.842 225 A HA 0.593 4.913 4.320 0.000 0.000 0.339 225 A C -2.604 174.990 177.584 0.017 0.000 1.177 225 A CA -1.338 50.699 52.037 -0.001 0.000 0.797 225 A CB 0.213 19.208 19.000 -0.008 0.000 1.094 225 A HN 0.265 nan 8.150 nan 0.000 0.474 226 P HA 0.228 nan 4.420 nan 0.000 0.276 226 P C 0.317 177.630 177.300 0.021 0.000 1.244 226 P CA -0.053 63.062 63.100 0.025 0.000 0.801 226 P CB 1.190 32.900 31.700 0.017 0.000 1.006 227 S N 0.568 116.283 115.700 0.024 0.000 2.572 227 S HA 0.051 4.521 4.470 0.000 0.000 0.279 227 S C 1.098 175.686 174.600 -0.021 0.000 1.341 227 S CA -0.328 57.882 58.200 0.016 0.000 1.043 227 S CB -0.028 63.183 63.200 0.018 0.000 0.887 227 S HN 0.299 nan 8.310 nan 0.000 0.516 228 K N 3.178 123.561 120.400 -0.028 0.000 2.426 228 K HA 0.186 4.506 4.320 0.000 0.000 0.193 228 K C 0.609 177.156 176.600 -0.088 0.000 1.028 228 K CA 0.436 56.697 56.287 -0.044 0.000 1.047 228 K CB -0.020 32.463 32.500 -0.027 0.000 0.821 228 K HN 0.588 nan 8.250 nan 0.000 0.513 229 L N -0.837 120.289 121.223 -0.162 0.000 3.016 229 L HA 0.228 4.568 4.340 0.000 0.000 0.267 229 L C 0.855 177.485 176.870 -0.400 0.000 1.182 229 L CA -0.024 54.640 54.840 -0.294 0.000 0.997 229 L CB 0.881 42.693 42.059 -0.412 0.000 1.354 229 L HN 0.249 nan 8.230 nan 0.000 0.569 230 G N -0.215 108.427 108.800 -0.263 0.000 2.159 230 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 230 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 230 G C 0.107 174.906 174.900 -0.168 0.000 0.977 230 G CA -0.012 44.975 45.100 -0.188 0.000 0.652 230 G HN 0.524 nan 8.290 nan 0.000 0.531 231 H N 0.643 119.679 119.070 -0.058 0.000 2.707 231 H HA 0.340 4.896 4.556 0.000 0.000 0.359 231 H C 1.309 176.564 175.328 -0.121 0.000 1.113 231 H CA 0.139 56.139 56.048 -0.081 0.000 1.422 231 H CB 0.384 30.105 29.762 -0.067 0.000 1.443 231 H HN 0.481 nan 8.280 nan 0.000 0.591 232 N N 0.000 118.656 118.700 -0.074 0.000 1.763 232 N HA 0.000 4.740 4.740 0.000 0.000 0.220 232 N CA 0.000 52.850 53.050 -0.334 0.000 0.885 232 N CB 0.000 38.032 38.487 -0.758 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667