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 2a53_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 0.000 174.694 174.600 0.157 0.000 1.055 66 S CA 0.000 58.250 58.200 0.084 0.000 1.107 66 S CB 0.000 63.360 63.200 0.267 0.000 0.593 67 K N 0.723 121.113 120.400 -0.017 0.000 2.525 67 K HA 0.098 4.418 4.320 -0.000 0.000 0.192 67 K C 1.482 177.910 176.600 -0.287 0.000 1.029 67 K CA 0.609 56.624 56.287 -0.452 0.000 1.029 67 K CB -0.358 31.258 32.500 -1.473 0.000 0.814 67 K HN 0.533 nan 8.250 nan 0.000 0.503 68 T N 0.567 115.166 114.554 0.075 0.000 2.962 68 T HA -0.021 4.329 4.350 -0.000 0.000 0.270 68 T C 0.385 174.868 174.700 -0.362 0.000 1.088 68 T CA 0.719 62.785 62.100 -0.057 0.000 1.127 68 T CB -0.151 68.628 68.868 -0.148 0.000 0.883 68 T HN 0.058 nan 8.240 nan 0.000 0.493 69 F N 1.847 121.824 119.950 0.046 0.000 2.395 69 F HA 0.496 5.023 4.527 -0.000 0.000 0.347 69 F C -0.007 175.737 175.800 -0.093 0.000 1.157 69 F CA -0.839 57.157 58.000 -0.008 0.000 1.272 69 F CB -0.217 38.778 39.000 -0.009 0.000 1.607 69 F HN -0.029 nan 8.300 nan 0.000 0.571 70 I N 1.477 122.031 120.570 -0.026 0.000 2.582 70 I HA 0.275 4.445 4.170 -0.000 0.000 0.292 70 I C -0.377 175.625 176.117 -0.191 0.000 1.066 70 I CA -1.117 60.057 61.300 -0.210 0.000 1.053 70 I CB 2.507 40.242 38.000 -0.442 0.000 1.241 70 I HN 0.150 nan 8.210 nan 0.000 0.421 71 K N 5.908 126.177 120.400 -0.219 0.000 2.263 71 K HA 0.323 4.643 4.320 -0.000 0.000 0.282 71 K C -1.521 174.940 176.600 -0.230 0.000 1.089 71 K CA -0.302 55.904 56.287 -0.136 0.000 0.907 71 K CB 0.384 32.836 32.500 -0.080 0.000 1.148 71 K HN 0.372 nan 8.250 nan 0.000 0.470 72 Y N 3.302 123.567 120.300 -0.059 0.000 2.327 72 Y HA 0.176 4.726 4.550 -0.000 0.000 0.336 72 Y C 0.538 176.384 175.900 -0.090 0.000 1.035 72 Y CA -0.471 57.568 58.100 -0.101 0.000 1.165 72 Y CB 1.258 39.645 38.460 -0.120 0.000 1.181 72 Y HN 0.341 nan 8.280 nan 0.000 0.494 73 V N -0.882 119.054 119.914 0.037 0.000 3.177 73 V HA 0.628 4.748 4.120 -0.000 0.000 0.319 73 V C 0.490 176.580 176.094 -0.007 0.000 1.125 73 V CA -0.954 61.354 62.300 0.013 0.000 1.029 73 V CB 1.496 33.319 31.823 0.000 0.000 1.119 73 V HN 0.805 nan 8.190 nan 0.000 0.452 74 S N 0.477 116.199 115.700 0.037 0.000 3.476 74 S HA -0.146 4.324 4.470 -0.000 0.000 0.309 74 S C 1.396 176.056 174.600 0.099 0.000 1.222 74 S CA 1.625 59.883 58.200 0.097 0.000 0.922 74 S CB -1.691 61.613 63.200 0.175 0.000 1.023 74 S HN 2.810 nan 8.310 nan 0.000 0.591 75 G N -0.065 108.759 108.800 0.041 0.000 2.155 75 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 75 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 75 G C 0.077 174.958 174.900 -0.032 0.000 0.983 75 G CA 0.265 45.377 45.100 0.021 0.000 0.676 75 G HN 0.784 nan 8.290 nan 0.000 0.528 76 I N 2.165 122.672 120.570 -0.105 0.000 2.598 76 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 76 I C -1.362 174.522 176.117 -0.388 0.000 1.140 76 I CA -1.588 59.560 61.300 -0.253 0.000 1.420 76 I CB 0.609 38.354 38.000 -0.426 0.000 1.387 76 I HN -0.064 nan 8.210 nan 0.000 0.553 77 P HA -0.021 nan 4.420 nan 0.000 0.269 77 P C -0.765 176.124 177.300 -0.685 0.000 1.215 77 P CA -0.100 62.776 63.100 -0.374 0.000 0.780 77 P CB 0.468 32.036 31.700 -0.220 0.000 0.898 78 D N 1.467 121.529 120.400 -0.563 0.000 2.473 78 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 78 D C 0.478 176.595 176.300 -0.305 0.000 1.089 78 D CA -0.520 53.111 54.000 -0.614 0.000 0.883 78 D CB 0.055 40.692 40.800 -0.271 0.000 1.029 78 D HN 0.301 nan 8.370 nan 0.000 0.517 79 Y N 3.814 123.772 120.300 -0.570 0.000 2.224 79 Y HA -0.195 4.355 4.550 -0.000 0.000 0.289 79 Y C 1.139 176.641 175.900 -0.664 0.000 1.146 79 Y CA 1.710 59.418 58.100 -0.654 0.000 1.182 79 Y CB -0.090 37.803 38.460 -0.944 0.000 0.983 79 Y HN 0.350 nan 8.280 nan 0.000 0.524 80 F N 0.036 119.877 119.950 -0.181 0.000 2.098 80 F HA -0.089 4.438 4.527 -0.000 0.000 0.294 80 F C 2.297 178.109 175.800 0.021 0.000 1.107 80 F CA 1.439 59.237 58.000 -0.336 0.000 1.234 80 F CB -0.534 38.252 39.000 -0.357 0.000 1.002 80 F HN -0.233 nan 8.300 nan 0.000 0.472 81 K N 0.251 120.817 120.400 0.277 0.000 2.147 81 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 81 K C 1.893 178.620 176.600 0.212 0.000 1.049 81 K CA 1.235 57.712 56.287 0.316 0.000 0.936 81 K CB -0.359 32.236 32.500 0.159 0.000 0.722 81 K HN 0.406 nan 8.250 nan 0.000 0.446 82 Q N 0.090 119.892 119.800 0.004 0.000 2.364 82 Q HA -0.041 4.299 4.340 -0.000 0.000 0.207 82 Q C 1.579 177.515 176.000 -0.107 0.000 0.970 82 Q CA 0.854 56.617 55.803 -0.068 0.000 0.888 82 Q CB 0.176 28.818 28.738 -0.160 0.000 0.951 82 Q HN 0.148 nan 8.270 nan 0.000 0.469 83 S N -0.137 115.454 115.700 -0.182 0.000 2.527 83 S HA 0.062 4.532 4.470 -0.000 0.000 0.222 83 S C 0.103 174.517 174.600 -0.310 0.000 0.985 83 S CA 0.121 58.137 58.200 -0.307 0.000 0.921 83 S CB 0.095 63.060 63.200 -0.392 0.000 0.772 83 S HN 0.162 nan 8.310 nan 0.000 0.529 84 F N 2.156 122.131 119.950 0.042 0.000 2.382 84 F HA 0.295 4.822 4.527 -0.000 0.000 0.331 84 F C -1.124 174.685 175.800 0.014 0.000 1.121 84 F CA -2.078 55.949 58.000 0.045 0.000 1.183 84 F CB 0.412 39.446 39.000 0.057 0.000 1.207 84 F HN -0.081 nan 8.300 nan 0.000 0.555 85 P HA -0.005 nan 4.420 nan 0.000 0.245 85 P C 0.515 177.928 177.300 0.187 0.000 1.206 85 P CA 0.811 64.074 63.100 0.271 0.000 0.781 85 P CB 0.250 32.040 31.700 0.149 0.000 0.994 86 E N 0.508 120.727 120.200 0.032 0.000 2.051 86 E HA 0.142 4.492 4.350 -0.000 0.000 0.192 86 E C 1.460 177.984 176.600 -0.126 0.000 0.991 86 E CA 1.489 57.869 56.400 -0.034 0.000 0.799 86 E CB -0.739 28.927 29.700 -0.055 0.000 0.748 86 E HN 0.337 nan 8.360 nan 0.000 0.449 87 G N -0.617 107.945 108.800 -0.396 0.000 2.472 87 G HA2 0.035 3.995 3.960 -0.000 0.000 0.205 87 G HA3 0.035 3.995 3.960 -0.000 0.000 0.205 87 G C -0.717 174.041 174.900 -0.236 0.000 1.270 87 G CA -0.524 44.208 45.100 -0.613 0.000 0.974 87 G HN 0.448 nan 8.290 nan 0.000 0.542 88 F N -2.304 117.527 119.950 -0.199 0.000 2.773 88 F HA 0.852 5.379 4.527 0.000 0.000 0.314 88 F C -0.101 175.720 175.800 0.035 0.000 1.160 88 F CA -0.204 57.767 58.000 -0.049 0.000 0.920 88 F CB 1.210 40.231 39.000 0.036 0.000 1.323 88 F HN 1.373 nan 8.300 nan 0.000 0.457 89 T N -1.328 113.411 114.554 0.309 0.000 2.926 89 T HA 0.793 5.143 4.350 -0.000 0.000 0.289 89 T C -1.404 173.527 174.700 0.384 0.000 1.054 89 T CA -0.591 61.565 62.100 0.093 0.000 1.015 89 T CB 2.396 71.264 68.868 -0.001 0.000 1.167 89 T HN 1.354 nan 8.240 nan 0.000 0.526 90 W N 0.520 121.856 121.300 0.060 0.000 3.118 90 W HA 0.736 5.396 4.660 0.000 0.000 0.328 90 W C -1.577 174.884 176.519 -0.096 0.000 1.239 90 W CA -1.040 56.328 57.345 0.039 0.000 1.176 90 W CB 1.157 30.697 29.460 0.134 0.000 1.433 90 W HN 1.049 nan 8.180 nan 0.000 0.562 91 E N 1.955 122.355 120.200 0.333 0.000 2.331 91 E HA 0.740 5.090 4.350 -0.000 0.000 0.275 91 E C -1.708 175.051 176.600 0.265 0.000 0.895 91 E CA -1.138 55.411 56.400 0.249 0.000 0.753 91 E CB 3.488 33.292 29.700 0.173 0.000 1.216 91 E HN 0.559 nan 8.360 nan 0.000 0.434 92 R N 1.341 122.009 120.500 0.280 0.000 2.566 92 R HA 0.380 4.720 4.340 -0.000 0.000 0.271 92 R C -1.628 174.781 176.300 0.182 0.000 1.071 92 R CA -0.376 55.843 56.100 0.197 0.000 0.915 92 R CB 2.636 33.058 30.300 0.203 0.000 1.228 92 R HN 0.671 nan 8.270 nan 0.000 0.449 93 T N 2.340 116.986 114.554 0.153 0.000 2.792 93 T HA 0.352 4.702 4.350 -0.000 0.000 0.280 93 T C -0.817 174.021 174.700 0.230 0.000 0.990 93 T CA -0.347 61.865 62.100 0.186 0.000 0.960 93 T CB 1.699 70.646 68.868 0.132 0.000 0.939 93 T HN 0.436 nan 8.240 nan 0.000 0.439 94 T N 3.311 118.004 114.554 0.233 0.000 2.758 94 T HA 0.523 4.873 4.350 -0.000 0.000 0.285 94 T C 0.439 175.240 174.700 0.168 0.000 0.981 94 T CA -0.720 61.473 62.100 0.156 0.000 0.965 94 T CB 0.786 69.725 68.868 0.118 0.000 0.927 94 T HN 0.720 nan 8.240 nan 0.000 0.448 95 T N 1.581 116.172 114.554 0.063 0.000 2.795 95 T HA 0.609 4.959 4.350 -0.000 0.000 0.282 95 T C -0.714 173.885 174.700 -0.169 0.000 0.980 95 T CA -0.684 61.356 62.100 -0.099 0.000 1.012 95 T CB 0.377 69.210 68.868 -0.057 0.000 0.936 95 T HN 0.374 nan 8.240 nan 0.000 0.457 96 Y N 1.535 121.701 120.300 -0.223 0.000 2.352 96 Y HA 0.285 4.836 4.550 0.000 0.000 0.326 96 Y C 1.856 177.686 175.900 -0.117 0.000 1.166 96 Y CA -1.099 56.953 58.100 -0.081 0.000 1.182 96 Y CB 1.524 39.972 38.460 -0.019 0.000 1.216 96 Y HN 0.865 nan 8.280 nan 0.000 0.474 97 E N -0.413 119.846 120.200 0.099 0.000 2.338 97 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 97 E C 0.194 176.813 176.600 0.032 0.000 1.007 97 E CA 1.500 57.929 56.400 0.047 0.000 0.849 97 E CB -0.102 29.634 29.700 0.061 0.000 0.774 97 E HN 0.719 nan 8.360 nan 0.000 0.506 98 D N -0.515 119.917 120.400 0.055 0.000 2.368 98 D HA 0.144 4.784 4.640 -0.000 0.000 0.218 98 D C 1.223 177.497 176.300 -0.044 0.000 1.112 98 D CA 0.302 54.315 54.000 0.021 0.000 0.834 98 D CB 0.636 41.466 40.800 0.051 0.000 0.953 98 D HN 0.327 nan 8.370 nan 0.000 0.505 99 G N -0.850 107.873 108.800 -0.129 0.000 2.218 99 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 99 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 99 G C 0.687 175.302 174.900 -0.474 0.000 0.994 99 G CA -0.187 44.767 45.100 -0.243 0.000 0.637 99 G HN 0.737 nan 8.290 nan 0.000 0.505 100 G N -0.133 108.322 108.800 -0.573 0.000 2.544 100 G HA2 0.520 4.480 3.960 -0.000 0.000 0.242 100 G HA3 0.520 4.480 3.960 -0.000 0.000 0.242 100 G C -0.566 173.775 174.900 -0.931 0.000 1.247 100 G CA -0.113 44.254 45.100 -1.221 0.000 0.840 100 G HN 0.389 nan 8.290 nan 0.000 0.578 101 F N 0.521 120.110 119.950 -0.601 0.000 2.540 101 F HA 0.472 4.999 4.527 0.000 0.000 0.317 101 F C -0.180 175.673 175.800 0.088 0.000 1.104 101 F CA -1.031 56.908 58.000 -0.101 0.000 0.913 101 F CB 2.449 41.413 39.000 -0.060 0.000 1.170 101 F HN 0.191 nan 8.300 nan 0.000 0.450 102 L N 3.267 124.773 121.223 0.471 0.000 2.404 102 L HA 0.566 4.906 4.340 -0.000 0.000 0.272 102 L C -1.087 175.982 176.870 0.333 0.000 0.980 102 L CA 0.033 55.148 54.840 0.459 0.000 0.836 102 L CB 1.421 43.822 42.059 0.569 0.000 1.238 102 L HN 0.613 nan 8.230 nan 0.000 0.408 103 T N 3.951 118.659 114.554 0.257 0.000 2.855 103 T HA 0.874 5.224 4.350 -0.000 0.000 0.281 103 T C -0.308 174.503 174.700 0.185 0.000 1.007 103 T CA -0.383 61.836 62.100 0.198 0.000 1.009 103 T CB 1.807 70.753 68.868 0.130 0.000 0.983 103 T HN 0.777 nan 8.240 nan 0.000 0.455 104 A N 2.285 125.226 122.820 0.200 0.000 2.539 104 A HA 0.726 5.046 4.320 -0.000 0.000 0.296 104 A C -1.411 176.208 177.584 0.058 0.000 1.073 104 A CA -0.728 51.399 52.037 0.150 0.000 0.700 104 A CB 1.495 20.649 19.000 0.257 0.000 1.296 104 A HN 0.898 nan 8.150 nan 0.000 0.405 105 H N 1.670 120.620 119.070 -0.200 0.000 2.600 105 H HA 0.597 5.153 4.556 0.000 0.000 0.357 105 H C -1.616 173.361 175.328 -0.585 0.000 1.106 105 H CA -0.268 55.577 56.048 -0.340 0.000 1.193 105 H CB 1.896 31.551 29.762 -0.179 0.000 1.594 105 H HN 0.697 nan 8.280 nan 0.000 0.526 106 Q N 3.654 122.513 119.800 -1.568 0.000 2.359 106 Q HA 0.193 4.533 4.340 -0.000 0.000 0.274 106 Q C -1.715 173.660 176.000 -1.042 0.000 1.074 106 Q CA -0.675 54.346 55.803 -1.304 0.000 0.810 106 Q CB 2.473 30.070 28.738 -1.902 0.000 1.342 106 Q HN 0.844 nan 8.270 nan 0.000 0.427 107 D N 1.946 122.015 120.400 -0.552 0.000 2.278 107 D HA 0.401 5.041 4.640 -0.000 0.000 0.245 107 D C -1.155 174.995 176.300 -0.250 0.000 1.052 107 D CA -0.123 53.681 54.000 -0.327 0.000 0.834 107 D CB 1.500 42.221 40.800 -0.131 0.000 1.194 107 D HN 0.381 nan 8.370 nan 0.000 0.481 108 T N 2.199 116.544 114.554 -0.349 0.000 2.770 108 T HA 0.414 4.764 4.350 -0.000 0.000 0.283 108 T C -0.103 174.503 174.700 -0.157 0.000 0.988 108 T CA -0.596 61.339 62.100 -0.276 0.000 0.957 108 T CB 1.231 69.588 68.868 -0.852 0.000 0.930 108 T HN 0.428 nan 8.240 nan 0.000 0.443 109 S N 2.749 118.483 115.700 0.056 0.000 2.709 109 S HA 0.851 5.321 4.470 -0.000 0.000 0.302 109 S C -1.217 173.523 174.600 0.233 0.000 1.127 109 S CA -1.039 57.226 58.200 0.109 0.000 0.905 109 S CB 1.528 64.760 63.200 0.053 0.000 1.151 109 S HN 0.470 nan 8.310 nan 0.000 0.510 110 L N 1.565 122.930 121.223 0.237 0.000 2.343 110 L HA 0.636 4.975 4.340 -0.000 0.000 0.278 110 L C -1.577 175.343 176.870 0.084 0.000 0.996 110 L CA -0.195 54.741 54.840 0.161 0.000 0.831 110 L CB 1.491 43.670 42.059 0.201 0.000 1.232 110 L HN 0.851 nan 8.230 nan 0.000 0.413 111 D N 4.398 124.820 120.400 0.037 0.000 2.472 111 D HA 0.564 5.204 4.640 -0.000 0.000 0.234 111 D C 0.849 177.154 176.300 0.008 0.000 1.088 111 D CA 0.947 54.960 54.000 0.021 0.000 0.882 111 D CB 0.897 41.703 40.800 0.009 0.000 1.037 111 D HN 0.887 nan 8.370 nan 0.000 0.520 112 G N 4.753 113.560 108.800 0.013 0.000 2.601 112 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.306 112 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.306 112 G C 0.698 175.594 174.900 -0.007 0.000 1.172 112 G CA 0.499 45.602 45.100 0.004 0.000 0.966 112 G HN 0.517 nan 8.290 nan 0.000 0.542 113 D N -0.057 120.335 120.400 -0.014 0.000 2.369 113 D HA 0.350 4.990 4.640 -0.000 0.000 0.211 113 D C 0.277 176.558 176.300 -0.032 0.000 1.077 113 D CA 0.428 54.412 54.000 -0.025 0.000 0.842 113 D CB 0.418 41.209 40.800 -0.016 0.000 0.947 113 D HN 0.517 nan 8.370 nan 0.000 0.509 114 C N 1.353 120.636 119.300 -0.028 0.000 2.322 114 C HA 0.527 4.987 4.460 -0.000 0.000 0.324 114 C C 0.018 174.980 174.990 -0.046 0.000 1.284 114 C CA -0.919 58.078 59.018 -0.035 0.000 1.606 114 C CB -0.835 26.885 27.740 -0.034 0.000 2.251 114 C HN 0.109 nan 8.230 nan 0.000 0.502 115 L N 5.726 126.910 121.223 -0.065 0.000 2.417 115 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 115 L C -0.190 176.563 176.870 -0.194 0.000 1.158 115 L CA -0.079 54.718 54.840 -0.072 0.000 0.819 115 L CB 0.998 43.042 42.059 -0.025 0.000 1.112 115 L HN 0.390 nan 8.230 nan 0.000 0.458 116 V N 2.439 122.293 119.914 -0.100 0.000 2.525 116 V HA 0.381 4.501 4.120 -0.000 0.000 0.299 116 V C -1.039 175.102 176.094 0.077 0.000 1.034 116 V CA -0.689 61.552 62.300 -0.097 0.000 0.863 116 V CB 1.537 33.350 31.823 -0.017 0.000 0.999 116 V HN 0.333 nan 8.190 nan 0.000 0.423 117 Y N 3.036 123.341 120.300 0.008 0.000 2.352 117 Y HA 0.715 5.265 4.550 -0.000 0.000 0.339 117 Y C 0.089 175.966 175.900 -0.038 0.000 0.992 117 Y CA -2.230 55.857 58.100 -0.022 0.000 1.100 117 Y CB 1.778 40.256 38.460 0.029 0.000 1.192 117 Y HN 0.505 nan 8.280 nan 0.000 0.458 118 K N 2.403 122.846 120.400 0.072 0.000 2.450 118 K HA 0.706 5.026 4.320 -0.000 0.000 0.257 118 K C -1.401 175.161 176.600 -0.064 0.000 0.953 118 K CA -0.479 55.816 56.287 0.013 0.000 0.844 118 K CB 2.071 34.573 32.500 0.004 0.000 1.103 118 K HN 0.341 nan 8.250 nan 0.000 0.429 119 V N 2.905 122.799 119.914 -0.034 0.000 2.540 119 V HA 0.442 4.562 4.120 -0.000 0.000 0.302 119 V C -0.622 175.458 176.094 -0.023 0.000 1.035 119 V CA -1.016 61.233 62.300 -0.085 0.000 0.873 119 V CB 1.678 33.484 31.823 -0.028 0.000 0.992 119 V HN 0.614 nan 8.190 nan 0.000 0.428 120 K N 5.000 125.386 120.400 -0.024 0.000 2.221 120 K HA 0.782 5.102 4.320 -0.000 0.000 0.258 120 K C -1.276 175.347 176.600 0.038 0.000 0.944 120 K CA -0.508 55.792 56.287 0.022 0.000 0.823 120 K CB 2.496 35.019 32.500 0.038 0.000 1.113 120 K HN 0.529 nan 8.250 nan 0.000 0.431 121 I N 3.831 124.435 120.570 0.057 0.000 2.545 121 I HA 0.387 4.557 4.170 -0.000 0.000 0.292 121 I C -1.050 175.120 176.117 0.089 0.000 1.040 121 I CA -0.897 60.456 61.300 0.088 0.000 1.068 121 I CB 1.659 39.718 38.000 0.098 0.000 1.251 121 I HN 0.352 nan 8.210 nan 0.000 0.424 122 L N 5.346 126.635 121.223 0.111 0.000 2.404 122 L HA 0.683 5.023 4.340 -0.000 0.000 0.272 122 L C -0.119 176.853 176.870 0.170 0.000 0.980 122 L CA -0.425 54.481 54.840 0.111 0.000 0.836 122 L CB 1.991 44.094 42.059 0.073 0.000 1.238 122 L HN 0.692 nan 8.230 nan 0.000 0.408 123 G N 1.958 110.883 108.800 0.208 0.000 2.482 123 G HA2 0.732 4.692 3.960 -0.000 0.000 0.317 123 G HA3 0.732 4.692 3.960 -0.000 0.000 0.317 123 G C -1.324 173.770 174.900 0.323 0.000 1.241 123 G CA -0.434 44.877 45.100 0.353 0.000 0.967 123 G HN 0.699 nan 8.290 nan 0.000 0.482 124 N N -0.687 118.194 118.700 0.301 0.000 2.927 124 N HA 0.305 5.045 4.740 -0.000 0.000 0.248 124 N C 0.065 175.606 175.510 0.051 0.000 1.443 124 N CA -0.879 52.287 53.050 0.192 0.000 0.870 124 N CB 0.923 39.481 38.487 0.118 0.000 1.444 124 N HN 0.339 nan 8.380 nan 0.000 0.519 125 N N -1.895 116.850 118.700 0.075 0.000 2.800 125 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 125 N C -1.230 174.211 175.510 -0.115 0.000 1.078 125 N CA 0.677 53.736 53.050 0.015 0.000 0.804 125 N CB -1.218 37.332 38.487 0.105 0.000 1.135 125 N HN 0.499 nan 8.380 nan 0.000 0.565 126 F N 2.393 122.357 119.950 0.023 0.000 2.538 126 F HA 0.189 4.716 4.527 -0.000 0.000 0.371 126 F C -1.089 174.698 175.800 -0.022 0.000 1.087 126 F CA -1.127 56.849 58.000 -0.039 0.000 1.250 126 F CB 0.111 39.061 39.000 -0.082 0.000 1.110 126 F HN -0.074 nan 8.300 nan 0.000 0.570 127 P HA 0.098 nan 4.420 nan 0.000 0.271 127 P C -0.002 177.343 177.300 0.075 0.000 1.216 127 P CA -0.129 63.016 63.100 0.075 0.000 0.771 127 P CB 1.230 32.958 31.700 0.047 0.000 0.864 128 A N 3.475 126.328 122.820 0.054 0.000 1.972 128 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 128 A C 1.443 179.041 177.584 0.023 0.000 1.169 128 A CA 1.908 53.968 52.037 0.038 0.000 0.635 128 A CB -0.968 18.050 19.000 0.030 0.000 0.810 128 A HN 0.635 nan 8.150 nan 0.000 0.446 129 D N -0.804 119.610 120.400 0.023 0.000 2.328 129 D HA 0.226 4.866 4.640 -0.000 0.000 0.221 129 D C 0.823 177.130 176.300 0.012 0.000 1.072 129 D CA 0.517 54.525 54.000 0.014 0.000 0.850 129 D CB -0.635 40.173 40.800 0.013 0.000 0.922 129 D HN 0.266 nan 8.370 nan 0.000 0.516 130 G N 0.735 109.547 108.800 0.020 0.000 2.504 130 G HA2 0.368 4.328 3.960 -0.000 0.000 0.288 130 G HA3 0.368 4.328 3.960 -0.000 0.000 0.288 130 G C -1.724 173.170 174.900 -0.009 0.000 1.182 130 G CA -1.392 43.719 45.100 0.018 0.000 0.894 130 G HN -0.154 nan 8.290 nan 0.000 0.521 131 P HA -0.111 nan 4.420 nan 0.000 0.217 131 P C 1.967 179.210 177.300 -0.095 0.000 1.148 131 P CA 0.471 63.536 63.100 -0.057 0.000 0.828 131 P CB 0.176 31.838 31.700 -0.064 0.000 0.783 132 V N -1.055 118.790 119.914 -0.115 0.000 2.283 132 V HA -0.202 3.917 4.120 -0.000 0.000 0.243 132 V C 2.266 178.243 176.094 -0.195 0.000 1.039 132 V CA 1.704 63.869 62.300 -0.226 0.000 1.016 132 V CB -0.984 30.586 31.823 -0.422 0.000 0.650 132 V HN 0.077 nan 8.190 nan 0.000 0.449 133 M N -0.560 118.966 119.600 -0.125 0.000 2.394 133 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 133 M C 1.967 178.233 176.300 -0.058 0.000 1.073 133 M CA 1.136 56.385 55.300 -0.085 0.000 1.111 133 M CB -1.015 31.573 32.600 -0.021 0.000 1.401 133 M HN 0.348 nan 8.290 nan 0.000 0.448 134 Q N 0.080 119.849 119.800 -0.051 0.000 2.451 134 Q HA 0.034 4.374 4.340 -0.000 0.000 0.206 134 Q C 0.148 176.119 176.000 -0.049 0.000 0.947 134 Q CA 0.021 55.800 55.803 -0.040 0.000 0.937 134 Q CB -0.598 28.121 28.738 -0.032 0.000 1.025 134 Q HN 0.640 nan 8.270 nan 0.000 0.511 135 N N 1.066 119.724 118.700 -0.070 0.000 2.714 135 N HA -0.198 4.542 4.740 -0.000 0.000 0.253 135 N C -0.993 174.480 175.510 -0.061 0.000 1.024 135 N CA 0.263 53.272 53.050 -0.067 0.000 0.726 135 N CB -0.374 38.089 38.487 -0.039 0.000 0.908 135 N HN 0.094 nan 8.380 nan 0.000 0.542 136 K N -0.077 120.278 120.400 -0.076 0.000 3.271 136 K HA 0.329 4.649 4.320 -0.000 0.000 0.192 136 K C 0.537 177.074 176.600 -0.104 0.000 1.108 136 K CA 0.220 56.463 56.287 -0.074 0.000 0.902 136 K CB 0.705 33.171 32.500 -0.057 0.000 0.889 136 K HN 0.347 nan 8.250 nan 0.000 0.520 137 A N 0.513 123.251 122.820 -0.137 0.000 2.095 137 A HA 0.388 4.708 4.320 -0.000 0.000 0.212 137 A C 1.350 178.794 177.584 -0.233 0.000 1.162 137 A CA 1.026 52.941 52.037 -0.204 0.000 0.753 137 A CB -0.246 18.594 19.000 -0.267 0.000 0.840 137 A HN 0.600 nan 8.150 nan 0.000 0.468 138 G N 0.496 109.192 108.800 -0.174 0.000 2.609 138 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.288 138 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.288 138 G C 0.218 175.016 174.900 -0.170 0.000 1.211 138 G CA 0.657 45.663 45.100 -0.156 0.000 0.963 138 G HN 1.432 nan 8.290 nan 0.000 0.541 139 R N -1.421 118.963 120.500 -0.194 0.000 2.680 139 R HA 0.540 4.880 4.340 -0.000 0.000 0.269 139 R C -1.310 174.908 176.300 -0.136 0.000 1.026 139 R CA -1.078 54.938 56.100 -0.141 0.000 0.889 139 R CB 0.678 30.969 30.300 -0.015 0.000 1.241 139 R HN 0.543 nan 8.270 nan 0.000 0.463 140 W N 2.102 123.431 121.300 0.049 0.000 2.238 140 W HA 0.192 4.852 4.660 -0.000 0.000 0.321 140 W C 0.529 177.091 176.519 0.071 0.000 1.293 140 W CA -0.262 57.120 57.345 0.061 0.000 1.204 140 W CB 0.757 30.245 29.460 0.047 0.000 1.167 140 W HN 0.305 nan 8.180 nan 0.000 0.553 141 E N 4.303 124.732 120.200 0.383 0.000 2.408 141 E HA 0.053 4.403 4.350 -0.000 0.000 0.259 141 E C -1.775 174.954 176.600 0.214 0.000 1.110 141 E CA -1.288 55.268 56.400 0.259 0.000 0.929 141 E CB -0.283 29.551 29.700 0.224 0.000 0.971 141 E HN 0.104 nan 8.360 nan 0.000 0.438 142 P HA -0.009 nan 4.420 nan 0.000 0.270 142 P C -0.580 176.759 177.300 0.064 0.000 1.223 142 P CA 0.004 63.159 63.100 0.091 0.000 0.785 142 P CB 0.658 32.397 31.700 0.066 0.000 0.923 143 S N -0.361 115.365 115.700 0.043 0.000 2.618 143 S HA 0.696 5.166 4.470 -0.000 0.000 0.277 143 S C -0.884 173.748 174.600 0.053 0.000 1.138 143 S CA -0.649 57.565 58.200 0.024 0.000 0.844 143 S CB 1.368 64.546 63.200 -0.036 0.000 1.127 143 S HN 0.356 nan 8.310 nan 0.000 0.474 144 T N 1.290 115.873 114.554 0.049 0.000 2.881 144 T HA 0.473 4.823 4.350 -0.000 0.000 0.291 144 T C -1.044 173.719 174.700 0.105 0.000 0.990 144 T CA -0.493 61.662 62.100 0.093 0.000 0.976 144 T CB 1.391 70.309 68.868 0.082 0.000 0.970 144 T HN 0.735 nan 8.240 nan 0.000 0.438 145 E N 3.465 123.734 120.200 0.114 0.000 2.216 145 E HA 0.484 4.834 4.350 -0.000 0.000 0.279 145 E C -0.248 176.323 176.600 -0.050 0.000 0.997 145 E CA -0.841 55.578 56.400 0.033 0.000 0.817 145 E CB 0.738 30.470 29.700 0.054 0.000 1.096 145 E HN 0.685 nan 8.360 nan 0.000 0.393 146 I N 1.164 121.656 120.570 -0.131 0.000 2.365 146 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 146 I C -0.907 174.966 176.117 -0.407 0.000 1.004 146 I CA -0.853 60.183 61.300 -0.440 0.000 1.311 146 I CB 1.384 39.172 38.000 -0.353 0.000 1.401 146 I HN 0.098 nan 8.210 nan 0.000 0.491 147 V N 7.117 126.597 119.914 -0.722 0.000 2.638 147 V HA 0.625 4.745 4.120 -0.000 0.000 0.306 147 V C -0.928 174.865 176.094 -0.503 0.000 1.052 147 V CA -0.449 61.506 62.300 -0.575 0.000 0.885 147 V CB 1.561 32.994 31.823 -0.650 0.000 0.999 147 V HN 0.844 nan 8.190 nan 0.000 0.424 148 Y N 0.741 120.835 120.300 -0.343 0.000 2.641 148 Y HA 0.640 5.190 4.550 0.000 0.000 0.333 148 Y C -0.659 175.186 175.900 -0.092 0.000 1.174 148 Y CA -1.322 56.678 58.100 -0.167 0.000 1.057 148 Y CB 1.212 39.665 38.460 -0.013 0.000 1.322 148 Y HN 0.638 nan 8.280 nan 0.000 0.457 149 E N 1.635 121.870 120.200 0.058 0.000 2.338 149 E HA 0.616 4.966 4.350 -0.000 0.000 0.272 149 E C -1.514 175.114 176.600 0.047 0.000 1.029 149 E CA -0.573 55.809 56.400 -0.029 0.000 0.872 149 E CB 1.084 30.784 29.700 0.001 0.000 1.015 149 E HN 0.609 nan 8.360 nan 0.000 0.417 150 V N 3.909 123.806 119.914 -0.028 0.000 2.851 150 V HA 0.136 4.256 4.120 -0.000 0.000 0.307 150 V C -0.748 175.347 176.094 0.001 0.000 1.129 150 V CA -0.901 61.413 62.300 0.023 0.000 0.932 150 V CB 1.959 33.798 31.823 0.026 0.000 1.024 150 V HN 0.910 nan 8.190 nan 0.000 0.426 151 D N 2.918 123.330 120.400 0.020 0.000 2.837 151 D HA -0.186 4.454 4.640 -0.000 0.000 0.230 151 D C 1.329 177.639 176.300 0.015 0.000 1.152 151 D CA 2.057 56.067 54.000 0.017 0.000 0.736 151 D CB -1.145 39.663 40.800 0.014 0.000 1.084 151 D HN 1.750 nan 8.370 nan 0.000 0.429 152 G N -1.891 106.917 108.800 0.014 0.000 2.168 152 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.257 152 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.257 152 G C 0.496 175.414 174.900 0.030 0.000 0.997 152 G CA 1.403 46.516 45.100 0.022 0.000 0.708 152 G HN 1.321 nan 8.290 nan 0.000 0.520 153 V N -4.305 115.602 119.914 -0.011 0.000 3.119 153 V HA 0.928 5.048 4.120 -0.000 0.000 0.311 153 V C -0.185 175.781 176.094 -0.214 0.000 1.259 153 V CA -1.767 60.510 62.300 -0.038 0.000 1.067 153 V CB 1.888 33.729 31.823 0.031 0.000 1.123 153 V HN 0.302 nan 8.190 nan 0.000 0.463 154 L N 1.684 122.701 121.223 -0.343 0.000 2.317 154 L HA 0.668 5.008 4.340 -0.000 0.000 0.281 154 L C 0.265 177.010 176.870 -0.208 0.000 1.024 154 L CA -0.282 54.334 54.840 -0.373 0.000 0.810 154 L CB 1.315 43.030 42.059 -0.575 0.000 1.240 154 L HN 0.698 nan 8.230 nan 0.000 0.427 155 R N 1.353 121.615 120.500 -0.396 0.000 2.604 155 R HA 0.784 5.124 4.340 -0.000 0.000 0.287 155 R C -0.354 175.672 176.300 -0.456 0.000 0.970 155 R CA -0.742 55.087 56.100 -0.451 0.000 0.946 155 R CB 1.950 31.866 30.300 -0.640 0.000 1.127 155 R HN 0.816 nan 8.270 nan 0.000 0.473 156 G N 1.151 109.822 108.800 -0.215 0.000 2.542 156 G HA2 0.492 4.452 3.960 -0.000 0.000 0.311 156 G HA3 0.492 4.452 3.960 -0.000 0.000 0.311 156 G C -1.187 173.671 174.900 -0.070 0.000 1.298 156 G CA -0.382 44.668 45.100 -0.083 0.000 0.973 156 G HN 0.395 nan 8.290 nan 0.000 0.487 157 Q N -0.367 119.424 119.800 -0.015 0.000 2.359 157 Q HA 0.674 5.014 4.340 -0.000 0.000 0.274 157 Q C -0.816 175.158 176.000 -0.042 0.000 1.074 157 Q CA -0.914 54.885 55.803 -0.007 0.000 0.810 157 Q CB 2.742 31.543 28.738 0.105 0.000 1.342 157 Q HN 0.807 nan 8.270 nan 0.000 0.427 158 S N 0.927 116.576 115.700 -0.084 0.000 2.607 158 S HA 0.684 5.154 4.470 -0.000 0.000 0.273 158 S C -1.283 173.211 174.600 -0.177 0.000 1.148 158 S CA -0.874 57.257 58.200 -0.116 0.000 0.833 158 S CB 0.973 64.105 63.200 -0.114 0.000 1.130 158 S HN 0.497 nan 8.310 nan 0.000 0.470 159 L N 1.856 122.977 121.223 -0.171 0.000 2.287 159 L HA 0.573 4.913 4.340 -0.000 0.000 0.287 159 L C -0.226 176.585 176.870 -0.098 0.000 1.022 159 L CA -0.413 54.329 54.840 -0.163 0.000 0.814 159 L CB 1.269 43.235 42.059 -0.155 0.000 1.217 159 L HN 0.586 nan 8.230 nan 0.000 0.420 160 M N 2.572 122.119 119.600 -0.088 0.000 2.705 160 M HA 0.799 5.279 4.480 -0.000 0.000 0.311 160 M C -0.519 175.903 176.300 0.203 0.000 1.214 160 M CA -0.617 54.675 55.300 -0.013 0.000 0.920 160 M CB 2.511 34.949 32.600 -0.271 0.000 1.687 160 M HN 0.647 nan 8.290 nan 0.000 0.481 161 A N 2.093 125.159 122.820 0.410 0.000 2.429 161 A HA 0.674 4.994 4.320 -0.000 0.000 0.289 161 A C -1.695 176.162 177.584 0.456 0.000 1.043 161 A CA -0.601 51.675 52.037 0.399 0.000 0.722 161 A CB 1.139 20.289 19.000 0.250 0.000 1.243 161 A HN 0.606 nan 8.150 nan 0.000 0.415 162 L N 1.871 123.197 121.223 0.171 0.000 2.290 162 L HA 0.369 4.709 4.340 -0.000 0.000 0.284 162 L C 0.620 177.427 176.870 -0.106 0.000 1.078 162 L CA 0.175 54.892 54.840 -0.204 0.000 0.815 162 L CB 0.981 42.786 42.059 -0.422 0.000 1.162 162 L HN 0.709 nan 8.230 nan 0.000 0.435 163 K N 4.247 124.543 120.400 -0.172 0.000 2.250 163 K HA 0.263 4.583 4.320 -0.000 0.000 0.280 163 K C -0.741 175.687 176.600 -0.288 0.000 1.098 163 K CA -0.465 55.572 56.287 -0.416 0.000 0.916 163 K CB 0.153 32.501 32.500 -0.254 0.000 1.209 163 K HN 0.656 nan 8.250 nan 0.000 0.461 164 C N 5.001 124.133 119.300 -0.279 0.000 2.520 164 C HA 0.339 4.799 4.460 -0.000 0.000 0.376 164 C C -2.072 172.830 174.990 -0.146 0.000 1.268 164 C CA -1.456 57.453 59.018 -0.181 0.000 2.414 164 C CB 0.189 27.846 27.740 -0.138 0.000 2.521 164 C HN 0.685 nan 8.230 nan 0.000 0.618 165 P HA 0.240 nan 4.420 nan 0.000 0.264 165 P C 0.684 177.944 177.300 -0.068 0.000 1.193 165 P CA 1.644 64.698 63.100 -0.077 0.000 0.763 165 P CB 0.091 31.755 31.700 -0.060 0.000 0.810 166 G N 2.364 111.130 108.800 -0.058 0.000 2.176 166 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.253 166 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.253 166 G C 0.820 175.691 174.900 -0.050 0.000 0.979 166 G CA 0.282 45.355 45.100 -0.044 0.000 0.641 166 G HN 1.053 nan 8.290 nan 0.000 0.530 167 G N -1.195 107.555 108.800 -0.084 0.000 2.278 167 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.210 167 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.210 167 G C 0.438 175.264 174.900 -0.125 0.000 1.000 167 G CA 0.597 45.644 45.100 -0.089 0.000 0.635 167 G HN 0.899 nan 8.290 nan 0.000 0.495 168 R N 1.152 121.593 120.500 -0.099 0.000 2.590 168 R HA 0.405 4.745 4.340 -0.000 0.000 0.274 168 R C -0.266 175.936 176.300 -0.163 0.000 1.061 168 R CA -0.149 55.918 56.100 -0.055 0.000 1.081 168 R CB 0.253 30.543 30.300 -0.017 0.000 0.984 168 R HN 0.422 nan 8.270 nan 0.000 0.448 169 H N 2.215 121.291 119.070 0.011 0.000 2.458 169 H HA 0.198 4.754 4.556 -0.000 0.000 0.330 169 H C -0.627 174.719 175.328 0.031 0.000 1.111 169 H CA -0.678 55.382 56.048 0.019 0.000 1.245 169 H CB 1.838 31.619 29.762 0.031 0.000 1.456 169 H HN 0.143 nan 8.280 nan 0.000 0.488 170 L N 3.303 124.606 121.223 0.133 0.000 2.298 170 L HA 0.227 4.567 4.340 -0.000 0.000 0.284 170 L C 0.323 177.308 176.870 0.191 0.000 1.013 170 L CA -0.351 54.573 54.840 0.139 0.000 0.824 170 L CB 1.254 43.381 42.059 0.113 0.000 1.221 170 L HN 0.705 nan 8.230 nan 0.000 0.418 171 T N 1.553 116.203 114.554 0.159 0.000 2.944 171 T HA 0.807 5.157 4.350 -0.000 0.000 0.284 171 T C -0.028 174.700 174.700 0.046 0.000 1.010 171 T CA -0.301 61.874 62.100 0.124 0.000 1.025 171 T CB 1.417 70.326 68.868 0.068 0.000 1.079 171 T HN 0.950 nan 8.240 nan 0.000 0.516 172 C N 0.027 119.294 119.300 -0.055 0.000 3.288 172 C HA 0.770 5.230 4.460 -0.000 0.000 0.318 172 C C -0.894 174.023 174.990 -0.121 0.000 1.356 172 C CA -1.075 57.798 59.018 -0.243 0.000 1.359 172 C CB 0.269 27.507 27.740 -0.835 0.000 1.688 172 C HN 1.296 nan 8.230 nan 0.000 0.467 173 H N 0.657 119.598 119.070 -0.216 0.000 2.727 173 H HA 0.714 5.270 4.556 0.000 0.000 0.330 173 H C -1.495 173.682 175.328 -0.252 0.000 0.986 173 H CA -0.704 55.218 56.048 -0.210 0.000 1.251 173 H CB 0.894 30.581 29.762 -0.125 0.000 1.493 173 H HN 0.644 nan 8.280 nan 0.000 0.515 174 L N 5.237 126.439 121.223 -0.035 0.000 2.292 174 L HA 0.237 4.577 4.340 -0.000 0.000 0.284 174 L C -0.556 176.161 176.870 -0.255 0.000 1.065 174 L CA -0.200 54.568 54.840 -0.119 0.000 0.806 174 L CB 1.020 42.981 42.059 -0.162 0.000 1.175 174 L HN 0.724 nan 8.230 nan 0.000 0.431 175 H N 0.680 119.717 119.070 -0.055 0.000 2.860 175 H HA 0.611 5.167 4.556 0.000 0.000 0.312 175 H C -0.753 174.517 175.328 -0.096 0.000 0.995 175 H CA -0.477 55.526 56.048 -0.075 0.000 1.311 175 H CB 1.248 30.944 29.762 -0.110 0.000 1.478 175 H HN 0.515 nan 8.280 nan 0.000 0.508 176 T N 2.395 116.901 114.554 -0.079 0.000 2.887 176 T HA 0.509 4.859 4.350 -0.000 0.000 0.288 176 T C -0.087 174.428 174.700 -0.309 0.000 1.021 176 T CA -0.811 61.139 62.100 -0.250 0.000 1.000 176 T CB 1.736 70.297 68.868 -0.512 0.000 1.034 176 T HN 0.444 nan 8.240 nan 0.000 0.467 177 T N 2.577 116.957 114.554 -0.290 0.000 2.824 177 T HA 0.530 4.880 4.350 -0.000 0.000 0.282 177 T C -1.269 173.289 174.700 -0.238 0.000 0.993 177 T CA -0.516 61.449 62.100 -0.225 0.000 0.967 177 T CB 0.429 69.260 68.868 -0.061 0.000 0.960 177 T HN 0.414 nan 8.240 nan 0.000 0.441 178 Y N 2.024 122.396 120.300 0.120 0.000 2.341 178 Y HA 0.576 5.126 4.550 0.000 0.000 0.337 178 Y C 0.860 176.919 175.900 0.265 0.000 1.014 178 Y CA -1.092 57.175 58.100 0.279 0.000 1.111 178 Y CB 1.205 39.828 38.460 0.273 0.000 1.194 178 Y HN 0.312 nan 8.280 nan 0.000 0.462 179 R N 1.775 122.567 120.500 0.487 0.000 2.422 179 R HA 0.346 4.686 4.340 -0.000 0.000 0.307 179 R C -0.457 176.035 176.300 0.320 0.000 1.004 179 R CA -0.625 55.689 56.100 0.356 0.000 0.882 179 R CB 1.834 32.270 30.300 0.226 0.000 1.164 179 R HN 0.645 nan 8.270 nan 0.000 0.489 180 S N 1.401 117.222 115.700 0.202 0.000 2.568 180 S HA 0.007 4.477 4.470 -0.000 0.000 0.282 180 S C 0.983 175.579 174.600 -0.006 0.000 1.338 180 S CA 0.020 58.163 58.200 -0.095 0.000 1.045 180 S CB 0.619 63.526 63.200 -0.488 0.000 0.873 180 S HN 0.564 nan 8.310 nan 0.000 0.516 181 K N 1.840 122.219 120.400 -0.036 0.000 2.459 181 K HA 0.095 4.415 4.320 -0.000 0.000 0.193 181 K C 0.333 176.902 176.600 -0.052 0.000 1.030 181 K CA 0.515 56.783 56.287 -0.032 0.000 1.026 181 K CB 0.121 32.597 32.500 -0.040 0.000 0.809 181 K HN 0.471 nan 8.250 nan 0.000 0.504 182 K N 1.995 122.339 120.400 -0.093 0.000 2.154 182 K HA 0.170 4.490 4.320 -0.000 0.000 0.264 182 K C -2.410 174.156 176.600 -0.056 0.000 1.008 182 K CA -1.854 54.385 56.287 -0.081 0.000 0.937 182 K CB 0.546 32.975 32.500 -0.118 0.000 1.002 182 K HN -0.094 nan 8.250 nan 0.000 0.469 183 P HA 0.001 nan 4.420 nan 0.000 0.271 183 P C -0.082 177.209 177.300 -0.014 0.000 1.218 183 P CA 0.022 63.114 63.100 -0.014 0.000 0.780 183 P CB 1.044 32.738 31.700 -0.009 0.000 0.901 184 A N 3.071 125.897 122.820 0.010 0.000 1.986 184 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 184 A C 2.178 179.768 177.584 0.009 0.000 1.171 184 A CA 2.257 54.310 52.037 0.027 0.000 0.640 184 A CB -1.647 17.380 19.000 0.045 0.000 0.811 184 A HN 0.679 nan 8.150 nan 0.000 0.451 185 S N -0.471 115.231 115.700 0.003 0.000 2.469 185 S HA 0.159 4.629 4.470 -0.000 0.000 0.238 185 S C 1.555 176.149 174.600 -0.011 0.000 0.998 185 S CA 1.022 59.221 58.200 -0.002 0.000 0.957 185 S CB -0.376 62.823 63.200 -0.001 0.000 0.764 185 S HN 0.957 nan 8.310 nan 0.000 0.514 186 A N 0.396 123.204 122.820 -0.021 0.000 2.345 186 A HA 0.627 4.947 4.320 -0.000 0.000 0.225 186 A C 0.411 177.968 177.584 -0.046 0.000 1.243 186 A CA -0.349 51.669 52.037 -0.031 0.000 0.875 186 A CB -0.106 18.872 19.000 -0.037 0.000 0.929 186 A HN 0.514 nan 8.150 nan 0.000 0.502 187 L N -0.541 120.657 121.223 -0.041 0.000 2.362 187 L HA 0.407 4.747 4.340 -0.000 0.000 0.271 187 L C -0.019 176.836 176.870 -0.025 0.000 1.002 187 L CA -0.720 54.087 54.840 -0.055 0.000 0.818 187 L CB 2.217 44.234 42.059 -0.069 0.000 1.298 187 L HN 0.043 nan 8.230 nan 0.000 0.420 188 K N 3.395 123.773 120.400 -0.036 0.000 2.263 188 K HA 0.364 4.684 4.320 -0.000 0.000 0.282 188 K C -0.698 175.889 176.600 -0.022 0.000 1.089 188 K CA -0.642 55.628 56.287 -0.029 0.000 0.907 188 K CB 0.599 33.073 32.500 -0.044 0.000 1.148 188 K HN 0.455 nan 8.250 nan 0.000 0.470 189 M N 5.941 125.542 119.600 0.001 0.000 2.200 189 M HA 0.214 4.694 4.480 -0.000 0.000 0.355 189 M C -1.946 174.337 176.300 -0.029 0.000 1.283 189 M CA -2.451 52.850 55.300 0.002 0.000 1.124 189 M CB 0.292 32.896 32.600 0.007 0.000 1.625 189 M HN 0.475 nan 8.290 nan 0.000 0.463 190 P HA 0.270 nan 4.420 nan 0.000 0.274 190 P C 0.080 177.424 177.300 0.074 0.000 1.231 190 P CA -0.282 62.787 63.100 -0.052 0.000 0.790 190 P CB 0.623 32.228 31.700 -0.159 0.000 0.951 191 G N 0.967 109.860 108.800 0.155 0.000 2.616 191 G HA2 0.253 4.213 3.960 -0.000 0.000 0.268 191 G HA3 0.253 4.213 3.960 -0.000 0.000 0.268 191 G C -0.820 174.311 174.900 0.385 0.000 1.213 191 G CA -0.751 44.495 45.100 0.244 0.000 0.926 191 G HN 0.466 nan 8.290 nan 0.000 0.523 192 F N 2.569 122.630 119.950 0.185 0.000 2.623 192 F HA 0.229 4.756 4.527 -0.000 0.000 0.383 192 F C 1.075 176.988 175.800 0.189 0.000 1.077 192 F CA 0.766 58.834 58.000 0.112 0.000 1.268 192 F CB 0.257 39.247 39.000 -0.017 0.000 1.053 192 F HN 0.692 nan 8.300 nan 0.000 0.571 193 H N 3.636 122.507 119.070 -0.331 0.000 2.918 193 H HA 0.381 4.937 4.556 -0.000 0.000 0.303 193 H C -1.907 173.057 175.328 -0.606 0.000 1.380 193 H CA -1.247 54.669 56.048 -0.219 0.000 1.134 193 H CB 0.555 30.262 29.762 -0.092 0.000 1.842 193 H HN 0.436 nan 8.280 nan 0.000 0.533 194 F N 0.263 120.211 119.950 -0.003 0.000 2.450 194 F HA 0.430 4.957 4.527 -0.000 0.000 0.332 194 F C 0.162 175.944 175.800 -0.031 0.000 1.093 194 F CA -0.611 57.344 58.000 -0.075 0.000 1.003 194 F CB 1.943 40.950 39.000 0.013 0.000 1.151 194 F HN 0.375 nan 8.300 nan 0.000 0.474 195 E N 2.057 122.292 120.200 0.059 0.000 2.235 195 E HA 0.204 4.554 4.350 -0.000 0.000 0.252 195 E C -1.511 174.990 176.600 -0.165 0.000 0.886 195 E CA -0.866 55.479 56.400 -0.092 0.000 0.767 195 E CB 1.408 31.040 29.700 -0.114 0.000 1.205 195 E HN 0.437 nan 8.360 nan 0.000 0.421 196 D N 2.278 122.552 120.400 -0.209 0.000 2.350 196 D HA 0.170 4.810 4.640 -0.000 0.000 0.249 196 D C -0.299 175.758 176.300 -0.406 0.000 1.119 196 D CA 0.336 54.231 54.000 -0.176 0.000 0.886 196 D CB 0.705 41.438 40.800 -0.111 0.000 1.195 196 D HN 0.389 nan 8.370 nan 0.000 0.437 197 H N 1.549 120.566 119.070 -0.088 0.000 2.658 197 H HA 0.340 4.896 4.556 0.000 0.000 0.337 197 H C -0.402 174.880 175.328 -0.077 0.000 1.009 197 H CA -0.739 55.241 56.048 -0.114 0.000 1.231 197 H CB 1.958 31.624 29.762 -0.160 0.000 1.508 197 H HN 0.104 nan 8.280 nan 0.000 0.517 198 R N 3.631 124.147 120.500 0.026 0.000 2.246 198 R HA 0.408 4.748 4.340 -0.000 0.000 0.332 198 R C -1.322 175.012 176.300 0.056 0.000 0.974 198 R CA -0.337 55.800 56.100 0.062 0.000 0.837 198 R CB -0.157 30.192 30.300 0.082 0.000 1.145 198 R HN 0.556 nan 8.270 nan 0.000 0.467 199 I N 3.837 124.463 120.570 0.093 0.000 2.389 199 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 199 I C -0.385 175.855 176.117 0.205 0.000 0.999 199 I CA -0.490 60.870 61.300 0.101 0.000 1.129 199 I CB 1.953 39.968 38.000 0.025 0.000 1.288 199 I HN 0.534 nan 8.210 nan 0.000 0.444 200 E N 7.022 127.361 120.200 0.231 0.000 2.241 200 E HA 0.439 4.789 4.350 -0.000 0.000 0.263 200 E C -0.886 175.833 176.600 0.199 0.000 0.882 200 E CA -0.614 55.920 56.400 0.224 0.000 0.769 200 E CB 2.778 32.611 29.700 0.221 0.000 1.185 200 E HN 0.488 nan 8.360 nan 0.000 0.415 201 I N 4.442 125.113 120.570 0.168 0.000 2.243 201 I HA 0.038 4.208 4.170 -0.000 0.000 0.297 201 I C 1.387 177.577 176.117 0.122 0.000 1.161 201 I CA 0.005 61.395 61.300 0.150 0.000 1.298 201 I CB 0.131 38.212 38.000 0.135 0.000 1.475 201 I HN 0.574 nan 8.210 nan 0.000 0.561 202 M N 2.623 122.292 119.600 0.115 0.000 2.319 202 M HA 0.068 4.548 4.480 -0.000 0.000 0.265 202 M C 0.640 176.974 176.300 0.056 0.000 1.068 202 M CA 1.284 56.626 55.300 0.070 0.000 1.118 202 M CB -0.205 32.425 32.600 0.051 0.000 1.395 202 M HN 0.453 nan 8.290 nan 0.000 0.435 203 E N 0.799 121.045 120.200 0.076 0.000 2.274 203 E HA 0.166 4.516 4.350 -0.000 0.000 0.269 203 E C -1.341 175.304 176.600 0.075 0.000 0.891 203 E CA -0.047 56.386 56.400 0.054 0.000 0.784 203 E CB 1.974 31.692 29.700 0.029 0.000 1.225 203 E HN 0.117 nan 8.360 nan 0.000 0.412 204 E N 4.343 124.574 120.200 0.052 0.000 1.924 204 E HA 0.135 4.484 4.350 -0.000 0.000 0.261 204 E C 0.686 177.252 176.600 -0.057 0.000 1.088 204 E CA -0.179 56.233 56.400 0.020 0.000 0.909 204 E CB 0.460 30.189 29.700 0.047 0.000 1.112 204 E HN 0.311 nan 8.360 nan 0.000 0.425 205 V N 3.613 123.472 119.914 -0.092 0.000 2.295 205 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 205 V C 0.410 176.432 176.094 -0.121 0.000 1.049 205 V CA 1.568 63.814 62.300 -0.090 0.000 1.024 205 V CB -0.470 31.306 31.823 -0.079 0.000 0.648 205 V HN 0.617 nan 8.190 nan 0.000 0.447 206 E N -1.921 118.154 120.200 -0.208 0.000 2.343 206 E HA 0.534 4.884 4.350 -0.000 0.000 0.278 206 E C -0.420 176.014 176.600 -0.276 0.000 0.910 206 E CA -0.948 55.337 56.400 -0.192 0.000 0.757 206 E CB 2.450 32.055 29.700 -0.159 0.000 1.218 206 E HN 0.064 nan 8.360 nan 0.000 0.435 207 K N 0.491 120.800 120.400 -0.153 0.000 1.931 207 K HA -0.354 3.966 4.320 -0.000 0.000 0.126 207 K C 1.078 177.643 176.600 -0.059 0.000 1.372 207 K CA 2.806 59.035 56.287 -0.097 0.000 0.483 207 K CB -1.389 31.066 32.500 -0.075 0.000 0.562 207 K HN 1.057 nan 8.250 nan 0.000 0.923 208 G N -1.449 107.407 108.800 0.093 0.000 2.659 208 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.212 208 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.212 208 G C 0.826 175.744 174.900 0.030 0.000 1.226 208 G CA 0.906 46.044 45.100 0.064 0.000 0.739 208 G HN 0.385 nan 8.290 nan 0.000 0.528 209 K N -1.543 118.706 120.400 -0.253 0.000 2.585 209 K HA 0.430 4.750 4.320 -0.000 0.000 0.210 209 K C -0.218 176.215 176.600 -0.278 0.000 1.504 209 K CA 0.630 56.816 56.287 -0.168 0.000 1.029 209 K CB 1.779 34.218 32.500 -0.103 0.000 1.332 209 K HN 0.498 nan 8.250 nan 0.000 0.569 210 C N 1.434 120.363 119.300 -0.618 0.000 2.516 210 C HA 0.610 5.070 4.460 -0.000 0.000 0.338 210 C C -1.790 172.867 174.990 -0.555 0.000 1.132 210 C CA -0.615 58.162 59.018 -0.402 0.000 1.310 210 C CB -0.207 27.421 27.740 -0.188 0.000 1.898 210 C HN 0.329 nan 8.230 nan 0.000 0.452 211 Y N 3.113 123.430 120.300 0.028 0.000 2.512 211 Y HA 0.598 5.148 4.550 -0.000 0.000 0.348 211 Y C 0.063 175.987 175.900 0.040 0.000 0.990 211 Y CA -0.874 57.247 58.100 0.035 0.000 1.033 211 Y CB 1.421 39.907 38.460 0.044 0.000 1.259 211 Y HN 0.407 nan 8.280 nan 0.000 0.461 212 K N 2.319 122.834 120.400 0.192 0.000 2.274 212 K HA 0.389 4.709 4.320 -0.000 0.000 0.262 212 K C -1.161 175.530 176.600 0.152 0.000 0.961 212 K CA -0.791 55.578 56.287 0.137 0.000 0.833 212 K CB 2.144 34.698 32.500 0.089 0.000 1.102 212 K HN 0.691 nan 8.250 nan 0.000 0.436 213 Q N 3.187 123.072 119.800 0.142 0.000 2.337 213 Q HA 0.250 4.590 4.340 -0.000 0.000 0.270 213 Q C -1.845 174.249 176.000 0.156 0.000 1.043 213 Q CA -0.844 55.047 55.803 0.147 0.000 0.794 213 Q CB 1.438 30.247 28.738 0.120 0.000 1.281 213 Q HN 0.600 nan 8.270 nan 0.000 0.446 214 Y N 2.082 122.405 120.300 0.038 0.000 2.420 214 Y HA 0.535 5.085 4.550 -0.000 0.000 0.334 214 Y C -1.246 174.666 175.900 0.019 0.000 1.094 214 Y CA -0.548 57.561 58.100 0.015 0.000 1.126 214 Y CB 1.776 40.245 38.460 0.016 0.000 1.217 214 Y HN 0.729 nan 8.280 nan 0.000 0.462 215 E N 3.685 123.430 120.200 -0.757 0.000 2.308 215 E HA 0.730 5.080 4.350 -0.000 0.000 0.275 215 E C -1.973 174.102 176.600 -0.874 0.000 0.890 215 E CA -0.998 55.033 56.400 -0.614 0.000 0.754 215 E CB 1.584 31.135 29.700 -0.247 0.000 1.207 215 E HN 0.851 nan 8.360 nan 0.000 0.426 216 A N 2.513 125.003 122.820 -0.551 0.000 2.342 216 A HA 0.891 5.211 4.320 -0.000 0.000 0.323 216 A C -1.120 176.346 177.584 -0.196 0.000 1.125 216 A CA -0.148 51.713 52.037 -0.295 0.000 0.785 216 A CB 1.598 20.543 19.000 -0.091 0.000 1.221 216 A HN 0.594 nan 8.150 nan 0.000 0.463 217 A N 1.507 124.204 122.820 -0.205 0.000 2.422 217 A HA 0.727 5.047 4.320 -0.000 0.000 0.302 217 A C -1.237 176.165 177.584 -0.304 0.000 1.041 217 A CA -0.458 51.386 52.037 -0.322 0.000 0.708 217 A CB 1.559 20.328 19.000 -0.384 0.000 1.257 217 A HN 1.297 nan 8.150 nan 0.000 0.414 218 V N 1.249 120.962 119.914 -0.336 0.000 2.577 218 V HA 0.697 4.817 4.120 -0.000 0.000 0.303 218 V C 0.587 176.491 176.094 -0.316 0.000 1.042 218 V CA -0.222 61.907 62.300 -0.285 0.000 0.872 218 V CB 2.052 33.778 31.823 -0.162 0.000 0.998 218 V HN 1.276 nan 8.190 nan 0.000 0.423 219 G N 4.455 112.999 108.800 -0.426 0.000 2.319 219 G HA2 0.745 4.705 3.960 -0.000 0.000 0.308 219 G HA3 0.745 4.705 3.960 -0.000 0.000 0.308 219 G C -0.425 174.419 174.900 -0.094 0.000 1.117 219 G CA -0.493 44.449 45.100 -0.264 0.000 0.903 219 G HN 0.885 nan 8.290 nan 0.000 0.436 220 R N 1.074 121.578 120.500 0.007 0.000 2.766 220 R HA 0.520 4.860 4.340 -0.000 0.000 0.270 220 R C -1.394 174.930 176.300 0.039 0.000 1.035 220 R CA -1.095 54.972 56.100 -0.055 0.000 0.911 220 R CB 1.076 31.386 30.300 0.017 0.000 1.243 220 R HN 0.419 nan 8.270 nan 0.000 0.460 221 Y N -0.637 119.828 120.300 0.274 0.000 2.496 221 Y HA 0.378 4.928 4.550 -0.000 0.000 0.325 221 Y C 0.545 176.597 175.900 0.253 0.000 1.271 221 Y CA -1.007 57.317 58.100 0.374 0.000 1.368 221 Y CB 1.163 39.776 38.460 0.255 0.000 1.415 221 Y HN 0.543 nan 8.280 nan 0.000 0.527 222 C N 3.560 123.122 119.300 0.438 0.000 2.423 222 C HA 0.034 4.494 4.460 -0.000 0.000 0.378 222 C C 1.346 176.395 174.990 0.099 0.000 1.068 222 C CA -0.497 58.561 59.018 0.067 0.000 1.371 222 C CB -2.392 25.361 27.740 0.021 0.000 1.856 222 C HN 0.918 nan 8.230 nan 0.000 0.523 223 D N 3.111 123.557 120.400 0.077 0.000 2.289 223 D HA -0.072 4.568 4.640 -0.000 0.000 0.207 223 D C 1.785 178.101 176.300 0.027 0.000 0.966 223 D CA 1.022 55.064 54.000 0.070 0.000 0.868 223 D CB -0.002 40.842 40.800 0.073 0.000 0.943 223 D HN 0.616 nan 8.370 nan 0.000 0.514 224 A N 0.848 123.665 122.820 -0.005 0.000 2.014 224 A HA 0.337 4.657 4.320 -0.000 0.000 0.218 224 A C 1.679 179.258 177.584 -0.008 0.000 1.163 224 A CA 1.036 53.065 52.037 -0.013 0.000 0.652 224 A CB -0.088 18.892 19.000 -0.034 0.000 0.808 224 A HN 0.364 nan 8.150 nan 0.000 0.449 225 A N 1.130 123.946 122.820 -0.005 0.000 2.842 225 A HA 0.597 4.917 4.320 -0.000 0.000 0.339 225 A C -2.658 174.937 177.584 0.020 0.000 1.177 225 A CA -1.357 50.681 52.037 0.002 0.000 0.797 225 A CB 0.153 19.149 19.000 -0.006 0.000 1.094 225 A HN 0.249 nan 8.150 nan 0.000 0.474 226 P HA 0.217 nan 4.420 nan 0.000 0.274 226 P C 0.372 177.686 177.300 0.022 0.000 1.231 226 P CA -0.040 63.076 63.100 0.027 0.000 0.790 226 P CB 1.090 32.801 31.700 0.018 0.000 0.951 227 S N 0.660 116.375 115.700 0.025 0.000 2.568 227 S HA 0.036 4.506 4.470 -0.000 0.000 0.282 227 S C 1.076 175.665 174.600 -0.019 0.000 1.338 227 S CA -0.248 57.961 58.200 0.016 0.000 1.045 227 S CB -0.044 63.166 63.200 0.017 0.000 0.873 227 S HN 0.294 nan 8.310 nan 0.000 0.516 228 K N 3.193 123.577 120.400 -0.026 0.000 2.404 228 K HA 0.204 4.524 4.320 -0.000 0.000 0.194 228 K C 0.593 177.142 176.600 -0.084 0.000 1.023 228 K CA 0.361 56.623 56.287 -0.042 0.000 1.094 228 K CB 0.028 32.512 32.500 -0.025 0.000 0.841 228 K HN 0.577 nan 8.250 nan 0.000 0.523 229 L N -0.802 120.329 121.223 -0.154 0.000 2.966 229 L HA 0.230 4.570 4.340 -0.000 0.000 0.262 229 L C 0.844 177.474 176.870 -0.399 0.000 1.165 229 L CA -0.012 54.658 54.840 -0.284 0.000 0.978 229 L CB 0.898 42.729 42.059 -0.381 0.000 1.337 229 L HN 0.265 nan 8.230 nan 0.000 0.563 230 G N -0.194 108.447 108.800 -0.265 0.000 2.157 230 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 230 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 230 G C 0.095 174.886 174.900 -0.183 0.000 0.979 230 G CA -0.006 44.975 45.100 -0.199 0.000 0.650 230 G HN 0.518 nan 8.290 nan 0.000 0.529 231 H N 0.571 119.605 119.070 -0.059 0.000 2.690 231 H HA 0.380 4.936 4.556 0.000 0.000 0.365 231 H C 1.278 176.533 175.328 -0.123 0.000 1.142 231 H CA 0.110 56.108 56.048 -0.083 0.000 1.417 231 H CB 0.399 30.120 29.762 -0.069 0.000 1.446 231 H HN 0.467 nan 8.280 nan 0.000 0.599 232 N N 0.000 118.655 118.700 -0.075 0.000 1.763 232 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 232 N CA 0.000 52.852 53.050 -0.329 0.000 0.885 232 N CB 0.000 38.035 38.487 -0.754 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667