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 3gui_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD cEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNXNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRXAAI DATA SEQUENCE NEVFQMGVTG VAGFTNVLRM LQQKRWDEAA VNLAKSRWYN QcPDRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.885 176.300 -0.692 0.000 1.140 1 M CA 0.000 54.720 55.300 -0.966 0.000 0.988 1 M CB 0.000 32.051 32.600 -0.915 0.000 1.302 2 N N 0.422 118.911 118.700 -0.352 0.000 2.447 2 N HA 0.444 5.185 4.740 0.000 0.000 0.271 2 N C 0.240 175.656 175.510 -0.157 0.000 1.226 2 N CA -0.692 52.268 53.050 -0.150 0.000 0.980 2 N CB 0.875 39.364 38.487 0.002 0.000 1.206 2 N HN 0.834 nan 8.380 nan 0.000 0.558 3 I N -0.563 119.910 120.570 -0.162 0.000 2.361 3 I HA -0.052 4.119 4.170 0.000 0.000 0.251 3 I C 1.122 177.021 176.117 -0.364 0.000 1.133 3 I CA 1.210 62.333 61.300 -0.296 0.000 1.413 3 I CB -0.548 37.194 38.000 -0.431 0.000 1.073 3 I HN 0.589 nan 8.210 nan 0.000 0.424 4 F N 0.932 120.804 119.950 -0.131 0.000 2.146 4 F HA -0.126 4.401 4.527 0.000 0.000 0.298 4 F C 2.465 178.334 175.800 0.114 0.000 1.096 4 F CA 1.613 59.577 58.000 -0.061 0.000 1.275 4 F CB -0.890 38.026 39.000 -0.140 0.000 1.008 4 F HN 0.100 nan 8.300 nan 0.000 0.480 5 E N -0.082 120.205 120.200 0.145 0.000 2.106 5 E HA -0.236 4.114 4.350 0.000 0.000 0.192 5 E C 2.208 178.796 176.600 -0.019 0.000 0.984 5 E CA 1.230 57.656 56.400 0.044 0.000 0.806 5 E CB -0.270 29.387 29.700 -0.071 0.000 0.750 5 E HN 0.410 nan 8.360 nan 0.000 0.458 6 M N 0.593 120.112 119.600 -0.136 0.000 2.086 6 M HA -0.169 4.311 4.480 0.000 0.000 0.261 6 M C 2.062 178.353 176.300 -0.014 0.000 1.067 6 M CA 1.492 56.651 55.300 -0.237 0.000 1.116 6 M CB 0.037 32.435 32.600 -0.338 0.000 1.348 6 M HN 0.132 nan 8.290 nan 0.000 0.407 7 L N -0.403 120.821 121.223 0.002 0.000 2.141 7 L HA -0.186 4.155 4.340 0.000 0.000 0.209 7 L C 2.794 179.680 176.870 0.026 0.000 1.094 7 L CA 0.790 55.634 54.840 0.006 0.000 0.763 7 L CB -0.703 41.287 42.059 -0.115 0.000 0.908 7 L HN 0.346 nan 8.230 nan 0.000 0.437 8 R N 0.875 121.417 120.500 0.070 0.000 2.096 8 R HA -0.155 4.185 4.340 0.000 0.000 0.235 8 R C 2.115 178.436 176.300 0.036 0.000 1.127 8 R CA 1.632 57.723 56.100 -0.014 0.000 0.968 8 R CB -0.485 29.828 30.300 0.021 0.000 0.861 8 R HN 0.359 nan 8.270 nan 0.000 0.440 9 I N 0.950 121.581 120.570 0.102 0.000 2.226 9 I HA -0.285 3.885 4.170 0.000 0.000 0.245 9 I C 1.751 177.947 176.117 0.132 0.000 1.100 9 I CA 1.519 62.902 61.300 0.139 0.000 1.374 9 I CB -0.303 37.855 38.000 0.265 0.000 1.057 9 I HN 0.093 nan 8.210 nan 0.000 0.413 10 D N 0.274 120.781 120.400 0.179 0.000 2.183 10 D HA -0.115 4.525 4.640 0.000 0.000 0.203 10 D C 2.030 178.402 176.300 0.119 0.000 0.969 10 D CA 1.056 55.151 54.000 0.157 0.000 0.842 10 D CB -0.030 40.900 40.800 0.218 0.000 0.957 10 D HN 0.374 nan 8.370 nan 0.000 0.484 11 E N 0.031 120.287 120.200 0.094 0.000 2.389 11 E HA 0.228 4.578 4.350 0.000 0.000 0.199 11 E C 1.271 177.911 176.600 0.067 0.000 0.978 11 E CA 0.336 56.803 56.400 0.111 0.000 0.912 11 E CB 0.954 30.715 29.700 0.102 0.000 0.907 11 E HN 0.170 nan 8.360 nan 0.000 0.494 12 G N 1.800 110.605 108.800 0.008 0.000 2.855 12 G HA2 -0.226 3.734 3.960 0.000 0.000 0.352 12 G HA3 -0.226 3.734 3.960 0.000 0.000 0.352 12 G C -0.901 173.962 174.900 -0.061 0.000 1.415 12 G CA -0.116 44.963 45.100 -0.035 0.000 0.871 12 G HN 0.167 nan 8.290 nan 0.000 0.543 13 L N 0.193 121.370 121.223 -0.076 0.000 2.372 13 L HA 0.864 5.205 4.340 0.000 0.000 0.274 13 L C 0.046 176.871 176.870 -0.075 0.000 0.988 13 L CA -0.739 54.061 54.840 -0.065 0.000 0.833 13 L CB 1.481 43.505 42.059 -0.057 0.000 1.236 13 L HN 0.753 nan 8.230 nan 0.000 0.410 14 R N 5.268 125.741 120.500 -0.044 0.000 2.575 14 R HA 0.481 4.821 4.340 0.000 0.000 0.293 14 R C 0.126 176.459 176.300 0.056 0.000 0.983 14 R CA -0.704 55.361 56.100 -0.058 0.000 0.887 14 R CB 1.945 32.080 30.300 -0.274 0.000 1.184 14 R HN 0.719 nan 8.270 nan 0.000 0.445 15 L N 1.743 122.988 121.223 0.038 0.000 2.567 15 L HA 0.076 4.416 4.340 0.000 0.000 0.225 15 L C 0.296 177.210 176.870 0.073 0.000 1.119 15 L CA 0.539 55.410 54.840 0.053 0.000 0.871 15 L CB -0.266 41.809 42.059 0.027 0.000 1.036 15 L HN 0.436 nan 8.230 nan 0.000 0.459 16 K N 0.084 120.542 120.400 0.097 0.000 2.259 16 K HA 0.491 4.812 4.320 0.000 0.000 0.249 16 K C -0.394 176.323 176.600 0.195 0.000 0.942 16 K CA -0.606 55.746 56.287 0.109 0.000 0.816 16 K CB 1.461 34.009 32.500 0.079 0.000 1.155 16 K HN -0.137 nan 8.250 nan 0.000 0.428 17 I N 3.507 124.165 120.570 0.147 0.000 2.845 17 I HA -0.008 4.162 4.170 0.000 0.000 0.296 17 I C -0.338 175.946 176.117 0.278 0.000 1.216 17 I CA 0.397 61.796 61.300 0.165 0.000 1.438 17 I CB -0.276 37.742 38.000 0.030 0.000 1.342 17 I HN 0.763 nan 8.210 nan 0.000 0.577 18 Y N 4.249 124.655 120.300 0.177 0.000 2.644 18 Y HA 0.599 5.150 4.550 0.000 0.000 0.338 18 Y C -1.218 174.803 175.900 0.202 0.000 1.119 18 Y CA -1.678 56.525 58.100 0.172 0.000 1.060 18 Y CB 0.928 39.446 38.460 0.097 0.000 1.294 18 Y HN 0.265 nan 8.280 nan 0.000 0.472 19 K N 2.813 123.288 120.400 0.124 0.000 2.227 19 K HA 0.185 4.505 4.320 0.000 0.000 0.280 19 K C -0.722 175.865 176.600 -0.021 0.000 1.041 19 K CA -0.722 55.511 56.287 -0.090 0.000 0.905 19 K CB 0.794 33.229 32.500 -0.108 0.000 1.068 19 K HN 0.833 nan 8.250 nan 0.000 0.470 20 D N 1.334 121.639 120.400 -0.158 0.000 2.356 20 D HA -0.072 4.569 4.640 0.000 0.000 0.258 20 D C 1.255 177.537 176.300 -0.031 0.000 1.279 20 D CA -0.558 53.441 54.000 -0.002 0.000 1.016 20 D CB 0.114 40.906 40.800 -0.014 0.000 1.107 20 D HN 0.640 nan 8.370 nan 0.000 0.544 21 c N -2.069 116.524 118.600 -0.012 0.000 2.409 21 c HA -0.003 4.567 4.570 0.000 0.000 0.284 21 c C 1.640 175.635 174.090 -0.158 0.000 1.354 21 c CA 0.251 56.541 56.329 -0.065 0.000 1.787 21 c CB -1.303 41.178 42.510 -0.050 0.000 1.900 21 c HN 0.610 nan 8.230 nan 0.000 0.520 22 E N 0.430 120.476 120.200 -0.256 0.000 2.476 22 E HA 0.306 4.657 4.350 0.000 0.000 0.196 22 E C 1.608 177.773 176.600 -0.725 0.000 1.029 22 E CA 0.412 56.524 56.400 -0.479 0.000 0.896 22 E CB 0.202 29.553 29.700 -0.582 0.000 1.012 22 E HN 0.780 nan 8.360 nan 0.000 0.475 23 G N 1.171 109.688 108.800 -0.471 0.000 2.143 23 G HA2 -0.267 3.693 3.960 0.000 0.000 0.249 23 G HA3 -0.267 3.693 3.960 0.000 0.000 0.249 23 G C -0.361 174.293 174.900 -0.412 0.000 0.981 23 G CA -0.053 44.801 45.100 -0.409 0.000 0.665 23 G HN 0.164 nan 8.290 nan 0.000 0.528 24 Y N -0.101 120.058 120.300 -0.234 0.000 2.323 24 Y HA 0.632 5.182 4.550 0.000 0.000 0.331 24 Y C 0.669 176.397 175.900 -0.287 0.000 1.092 24 Y CA -2.184 55.759 58.100 -0.262 0.000 1.150 24 Y CB 0.457 38.837 38.460 -0.135 0.000 1.200 24 Y HN 0.158 nan 8.280 nan 0.000 0.472 25 Y N 1.520 121.853 120.300 0.055 0.000 2.544 25 Y HA 0.290 4.840 4.550 0.001 0.000 0.330 25 Y C 0.683 176.504 175.900 -0.132 0.000 1.136 25 Y CA 0.112 58.170 58.100 -0.070 0.000 1.417 25 Y CB 0.236 38.682 38.460 -0.023 0.000 1.229 25 Y HN 0.496 nan 8.280 nan 0.000 0.532 26 T N 4.743 119.213 114.554 -0.140 0.000 2.883 26 T HA 0.717 5.067 4.350 0.000 0.000 0.301 26 T C -1.166 173.453 174.700 -0.134 0.000 1.158 26 T CA -0.705 61.259 62.100 -0.226 0.000 1.007 26 T CB 2.036 70.613 68.868 -0.485 0.000 1.186 26 T HN 0.546 nan 8.240 nan 0.000 0.499 27 I N -0.252 120.386 120.570 0.113 0.000 3.181 27 I HA 0.596 4.767 4.170 0.000 0.000 0.311 27 I C 0.545 176.822 176.117 0.265 0.000 1.287 27 I CA 0.249 61.695 61.300 0.243 0.000 0.958 27 I CB 1.653 39.755 38.000 0.170 0.000 1.294 27 I HN 0.910 nan 8.210 nan 0.000 0.467 28 G N 4.294 113.222 108.800 0.215 0.000 2.531 28 G HA2 -0.260 3.700 3.960 0.000 0.000 0.274 28 G HA3 -0.260 3.700 3.960 0.000 0.000 0.274 28 G C -0.267 174.694 174.900 0.102 0.000 1.159 28 G CA 0.248 45.428 45.100 0.133 0.000 0.969 28 G HN 0.746 nan 8.290 nan 0.000 0.554 29 I N 2.450 123.026 120.570 0.011 0.000 2.377 29 I HA 0.482 4.652 4.170 0.000 0.000 0.282 29 I C 1.345 177.536 176.117 0.124 0.000 1.091 29 I CA 0.607 61.817 61.300 -0.150 0.000 1.207 29 I CB 0.386 37.887 38.000 -0.831 0.000 1.429 29 I HN 1.880 nan 8.210 nan 0.000 0.491 30 G N 3.422 112.371 108.800 0.249 0.000 2.198 30 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 30 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 30 G C 0.126 175.192 174.900 0.276 0.000 1.025 30 G CA 0.073 45.380 45.100 0.345 0.000 0.769 30 G HN 0.777 nan 8.290 nan 0.000 0.507 31 H N -0.376 118.787 119.070 0.154 0.000 2.846 31 H HA 0.533 5.090 4.556 0.000 0.000 0.278 31 H C 0.568 175.915 175.328 0.031 0.000 1.117 31 H CA -0.825 55.268 56.048 0.074 0.000 1.406 31 H CB 0.431 30.248 29.762 0.091 0.000 1.445 31 H HN 0.314 nan 8.280 nan 0.000 0.469 32 L N 5.788 126.826 121.223 -0.309 0.000 2.410 32 L HA 0.082 4.422 4.340 0.000 0.000 0.273 32 L C -0.091 176.641 176.870 -0.230 0.000 1.144 32 L CA 0.459 55.180 54.840 -0.198 0.000 0.863 32 L CB 0.301 42.253 42.059 -0.178 0.000 1.140 32 L HN 0.853 nan 8.230 nan 0.000 0.463 33 L N 3.009 124.204 121.223 -0.047 0.000 2.200 33 L HA 0.251 4.591 4.340 0.000 0.000 0.200 33 L C 0.789 177.655 176.870 -0.007 0.000 1.072 33 L CA 0.735 55.586 54.840 0.019 0.000 0.787 33 L CB -0.016 42.094 42.059 0.086 0.000 0.957 33 L HN 0.792 nan 8.230 nan 0.000 0.459 34 T N -1.940 112.617 114.554 0.004 0.000 2.827 34 T HA 0.193 4.544 4.350 0.000 0.000 0.328 34 T C -0.554 174.095 174.700 -0.085 0.000 1.598 34 T CA -0.647 61.437 62.100 -0.027 0.000 1.043 34 T CB 1.477 70.369 68.868 0.041 0.000 1.447 34 T HN -0.020 nan 8.240 nan 0.000 0.491 35 K N 1.051 121.322 120.400 -0.214 0.000 2.404 35 K HA 0.232 4.552 4.320 0.000 0.000 0.194 35 K C 0.780 177.349 176.600 -0.051 0.000 1.023 35 K CA -0.126 55.933 56.287 -0.381 0.000 1.094 35 K CB 0.405 32.492 32.500 -0.690 0.000 0.841 35 K HN 0.425 nan 8.250 nan 0.000 0.523 36 S N 2.209 117.925 115.700 0.027 0.000 2.562 36 S HA 0.085 4.555 4.470 0.000 0.000 0.281 36 S C -1.585 173.121 174.600 0.177 0.000 1.333 36 S CA -1.393 56.862 58.200 0.091 0.000 1.052 36 S CB 0.677 63.930 63.200 0.089 0.000 0.884 36 S HN 0.048 nan 8.310 nan 0.000 0.506 37 P HA 0.067 nan 4.420 nan 0.000 0.245 37 P C -0.213 177.283 177.300 0.328 0.000 1.212 37 P CA 0.174 63.372 63.100 0.164 0.000 0.774 37 P CB -0.146 31.602 31.700 0.079 0.000 0.999 38 D N 1.068 121.625 120.400 0.261 0.000 2.352 38 D HA -0.007 4.633 4.640 0.000 0.000 0.245 38 D C 1.292 177.640 176.300 0.081 0.000 1.224 38 D CA -0.302 53.793 54.000 0.158 0.000 0.879 38 D CB 0.373 41.220 40.800 0.078 0.000 1.057 38 D HN -0.175 nan 8.370 nan 0.000 0.491 39 L N 4.889 126.086 121.223 -0.044 0.000 2.127 39 L HA -0.167 4.174 4.340 0.000 0.000 0.211 39 L C 1.071 177.770 176.870 -0.285 0.000 1.089 39 L CA 1.474 56.036 54.840 -0.462 0.000 0.757 39 L CB -0.364 41.513 42.059 -0.302 0.000 0.899 39 L HN 0.424 nan 8.230 nan 0.000 0.434 40 N N 0.489 119.116 118.700 -0.123 0.000 2.309 40 N HA -0.098 4.643 4.740 0.000 0.000 0.182 40 N C 1.826 177.296 175.510 -0.067 0.000 1.018 40 N CA 1.290 54.291 53.050 -0.082 0.000 0.876 40 N CB -0.027 38.436 38.487 -0.040 0.000 0.972 40 N HN 0.441 nan 8.380 nan 0.000 0.434 41 A N 1.121 123.911 122.820 -0.049 0.000 1.929 41 A HA 0.104 4.425 4.320 0.000 0.000 0.216 41 A C 2.396 179.958 177.584 -0.038 0.000 1.176 41 A CA 1.543 53.567 52.037 -0.021 0.000 0.628 41 A CB -0.619 18.391 19.000 0.017 0.000 0.816 41 A HN 0.280 nan 8.150 nan 0.000 0.444 42 A N 0.093 122.854 122.820 -0.097 0.000 1.902 42 A HA -0.184 4.136 4.320 0.000 0.000 0.217 42 A C 2.102 179.630 177.584 -0.093 0.000 1.181 42 A CA 1.866 53.836 52.037 -0.112 0.000 0.623 42 A CB -0.446 18.359 19.000 -0.325 0.000 0.818 42 A HN 0.541 nan 8.150 nan 0.000 0.443 43 K N -0.112 120.215 120.400 -0.121 0.000 2.097 43 K HA -0.081 4.239 4.320 0.000 0.000 0.206 43 K C 2.346 178.925 176.600 -0.036 0.000 1.049 43 K CA 1.490 57.733 56.287 -0.072 0.000 0.933 43 K CB -0.196 32.260 32.500 -0.075 0.000 0.717 43 K HN 0.436 nan 8.250 nan 0.000 0.442 44 S N 1.129 116.810 115.700 -0.032 0.000 2.368 44 S HA -0.112 4.358 4.470 0.000 0.000 0.225 44 S C 1.707 176.305 174.600 -0.003 0.000 1.030 44 S CA 1.068 59.260 58.200 -0.015 0.000 0.999 44 S CB -0.108 63.084 63.200 -0.012 0.000 0.844 44 S HN 0.262 nan 8.310 nan 0.000 0.459 45 E N 1.022 121.223 120.200 0.001 0.000 2.110 45 E HA -0.089 4.261 4.350 0.000 0.000 0.193 45 E C 2.103 178.725 176.600 0.036 0.000 0.988 45 E CA 0.567 56.979 56.400 0.021 0.000 0.804 45 E CB -0.483 29.234 29.700 0.028 0.000 0.745 45 E HN 0.345 nan 8.360 nan 0.000 0.458 46 L N 1.881 123.120 121.223 0.027 0.000 2.017 46 L HA -0.171 4.169 4.340 0.000 0.000 0.208 46 L C 1.494 178.370 176.870 0.011 0.000 1.073 46 L CA 1.912 56.769 54.840 0.027 0.000 0.745 46 L CB -0.489 41.580 42.059 0.017 0.000 0.894 46 L HN -0.097 nan 8.230 nan 0.000 0.432 47 D N -0.409 119.994 120.400 0.004 0.000 2.144 47 D HA -0.217 4.423 4.640 0.000 0.000 0.199 47 D C 2.130 178.432 176.300 0.004 0.000 0.984 47 D CA 1.199 55.200 54.000 0.001 0.000 0.834 47 D CB -0.082 40.717 40.800 -0.003 0.000 0.955 47 D HN 0.403 nan 8.370 nan 0.000 0.465 48 K N 0.451 120.856 120.400 0.009 0.000 2.057 48 K HA -0.048 4.273 4.320 0.000 0.000 0.206 48 K C 1.973 178.582 176.600 0.016 0.000 1.050 48 K CA 1.119 57.414 56.287 0.013 0.000 0.935 48 K CB 0.002 32.512 32.500 0.017 0.000 0.715 48 K HN 0.029 nan 8.250 nan 0.000 0.439 49 A N 1.061 123.894 122.820 0.022 0.000 1.969 49 A HA -0.100 4.221 4.320 0.000 0.000 0.218 49 A C 1.889 179.464 177.584 -0.016 0.000 1.169 49 A CA 1.128 53.173 52.037 0.013 0.000 0.635 49 A CB -0.255 18.754 19.000 0.015 0.000 0.810 49 A HN 0.266 nan 8.150 nan 0.000 0.445 50 I N -2.049 118.512 120.570 -0.015 0.000 2.731 50 I HA 0.144 4.314 4.170 0.000 0.000 0.260 50 I C 1.922 178.035 176.117 -0.007 0.000 1.138 50 I CA 1.454 62.744 61.300 -0.016 0.000 1.461 50 I CB -1.452 36.539 38.000 -0.015 0.000 1.128 50 I HN 0.513 nan 8.210 nan 0.000 0.438 51 G N 2.392 111.191 108.800 -0.002 0.000 2.157 51 G HA2 -0.233 3.727 3.960 0.000 0.000 0.239 51 G HA3 -0.233 3.727 3.960 0.000 0.000 0.239 51 G C 0.408 175.307 174.900 -0.001 0.000 0.982 51 G CA 0.376 45.475 45.100 -0.000 0.000 0.650 51 G HN 0.569 nan 8.290 nan 0.000 0.527 52 R N -1.265 119.234 120.500 -0.002 0.000 2.795 52 R HA 0.681 5.022 4.340 0.000 0.000 0.268 52 R C -0.232 176.067 176.300 -0.002 0.000 1.041 52 R CA -0.563 55.536 56.100 -0.002 0.000 0.927 52 R CB 0.270 30.569 30.300 -0.002 0.000 1.235 52 R HN 0.103 nan 8.270 nan 0.000 0.463 56 G N -0.589 108.204 108.800 -0.012 0.000 2.148 56 G HA2 -0.227 3.734 3.960 0.000 0.000 0.254 56 G HA3 -0.227 3.734 3.960 0.000 0.000 0.254 56 G C -0.406 174.503 174.900 0.015 0.000 0.981 56 G CA 0.636 45.730 45.100 -0.009 0.000 0.670 56 G HN 0.565 nan 8.290 nan 0.000 0.528 57 V N 1.531 121.455 119.914 0.016 0.000 2.760 57 V HA 0.789 4.909 4.120 0.000 0.000 0.309 57 V C 0.362 176.469 176.094 0.021 0.000 1.077 57 V CA -0.473 61.842 62.300 0.025 0.000 0.910 57 V CB 2.043 33.877 31.823 0.019 0.000 1.008 57 V HN 0.772 nan 8.190 nan 0.000 0.424 58 I N 0.481 121.067 120.570 0.027 0.000 3.108 58 I HA 0.862 5.033 4.170 0.000 0.000 0.312 58 I C 0.279 176.408 176.117 0.019 0.000 1.095 58 I CA -0.646 60.666 61.300 0.020 0.000 1.000 58 I CB 2.557 40.568 38.000 0.018 0.000 1.229 58 I HN 0.676 nan 8.210 nan 0.000 0.454 59 T N -0.793 113.770 114.554 0.014 0.000 2.849 59 T HA 0.239 4.589 4.350 0.000 0.000 0.284 59 T C 0.802 175.513 174.700 0.018 0.000 1.004 59 T CA -0.452 61.656 62.100 0.013 0.000 1.021 59 T CB 1.650 70.524 68.868 0.009 0.000 1.013 59 T HN 0.906 nan 8.240 nan 0.000 0.527 60 K N 0.190 120.600 120.400 0.016 0.000 2.097 60 K HA -0.197 4.123 4.320 0.000 0.000 0.206 60 K C 1.784 178.401 176.600 0.027 0.000 1.049 60 K CA 1.911 58.211 56.287 0.021 0.000 0.933 60 K CB -0.430 32.079 32.500 0.015 0.000 0.717 60 K HN 0.802 nan 8.250 nan 0.000 0.442 61 D N 0.560 120.971 120.400 0.019 0.000 2.104 61 D HA -0.184 4.456 4.640 0.000 0.000 0.194 61 D C 1.710 178.025 176.300 0.024 0.000 0.994 61 D CA 1.382 55.392 54.000 0.017 0.000 0.830 61 D CB 0.146 40.951 40.800 0.008 0.000 0.959 61 D HN 0.206 nan 8.370 nan 0.000 0.452 62 E N -0.003 120.209 120.200 0.019 0.000 2.106 62 E HA -0.108 4.242 4.350 0.000 0.000 0.192 62 E C 2.155 178.771 176.600 0.027 0.000 0.984 62 E CA 0.888 57.297 56.400 0.015 0.000 0.806 62 E CB -0.408 29.295 29.700 0.005 0.000 0.750 62 E HN 0.401 nan 8.360 nan 0.000 0.458 63 A N 1.626 124.470 122.820 0.040 0.000 1.908 63 A HA -0.233 4.087 4.320 0.000 0.000 0.218 63 A C 2.040 179.702 177.584 0.131 0.000 1.181 63 A CA 1.670 53.746 52.037 0.065 0.000 0.627 63 A CB -0.485 18.547 19.000 0.053 0.000 0.818 63 A HN 0.208 nan 8.150 nan 0.000 0.445 64 E N -0.680 119.599 120.200 0.131 0.000 2.150 64 E HA -0.172 4.179 4.350 0.000 0.000 0.193 64 E C 2.083 178.783 176.600 0.167 0.000 0.985 64 E CA 1.143 57.661 56.400 0.197 0.000 0.814 64 E CB -0.097 29.670 29.700 0.112 0.000 0.752 64 E HN 0.653 nan 8.360 nan 0.000 0.466 65 K N 1.055 121.511 120.400 0.093 0.000 2.026 65 K HA -0.155 4.165 4.320 0.000 0.000 0.208 65 K C 2.137 178.795 176.600 0.096 0.000 1.048 65 K CA 0.999 57.326 56.287 0.066 0.000 0.929 65 K CB -0.063 32.454 32.500 0.029 0.000 0.713 65 K HN 0.075 nan 8.250 nan 0.000 0.439 66 L N 0.234 121.506 121.223 0.082 0.000 2.042 66 L HA -0.195 4.145 4.340 0.000 0.000 0.210 66 L C 2.511 179.544 176.870 0.273 0.000 1.076 66 L CA 1.001 55.876 54.840 0.059 0.000 0.749 66 L CB -0.514 41.464 42.059 -0.136 0.000 0.893 66 L HN 0.230 nan 8.230 nan 0.000 0.432 67 F N 1.347 121.401 119.950 0.173 0.000 2.102 67 F HA -0.194 4.334 4.527 0.000 0.000 0.298 67 F C 2.439 178.454 175.800 0.358 0.000 1.105 67 F CA 1.355 59.545 58.000 0.317 0.000 1.239 67 F CB -0.643 38.521 39.000 0.274 0.000 0.991 67 F HN 0.091 nan 8.300 nan 0.000 0.474 68 N N 0.652 119.504 118.700 0.254 0.000 2.036 68 N HA -0.264 4.476 4.740 0.000 0.000 0.195 68 N C 2.009 177.619 175.510 0.168 0.000 1.037 68 N CA 1.724 54.866 53.050 0.153 0.000 0.855 68 N CB -0.782 37.738 38.487 0.054 0.000 1.033 68 N HN 0.532 nan 8.380 nan 0.000 0.423 69 Q N 0.363 120.256 119.800 0.156 0.000 2.084 69 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 69 Q C 0.805 176.892 176.000 0.146 0.000 0.978 69 Q CA 1.468 57.344 55.803 0.123 0.000 0.844 69 Q CB 0.065 28.862 28.738 0.099 0.000 0.898 69 Q HN 0.270 nan 8.270 nan 0.000 0.426 70 D N -0.425 120.110 120.400 0.225 0.000 2.144 70 D HA -0.120 4.520 4.640 0.000 0.000 0.200 70 D C 1.957 178.413 176.300 0.260 0.000 0.978 70 D CA 0.989 55.109 54.000 0.200 0.000 0.833 70 D CB -0.065 40.872 40.800 0.229 0.000 0.961 70 D HN 0.140 nan 8.370 nan 0.000 0.470 71 V N 0.989 121.088 119.914 0.308 0.000 2.307 71 V HA -0.228 3.892 4.120 0.000 0.000 0.245 71 V C 2.109 178.240 176.094 0.061 0.000 1.045 71 V CA 1.779 64.161 62.300 0.137 0.000 1.024 71 V CB -0.456 31.231 31.823 -0.227 0.000 0.651 71 V HN 0.078 nan 8.190 nan 0.000 0.449 72 D N 0.244 120.691 120.400 0.077 0.000 2.123 72 D HA -0.167 4.473 4.640 0.000 0.000 0.196 72 D C 2.100 178.415 176.300 0.026 0.000 0.992 72 D CA 1.535 55.562 54.000 0.046 0.000 0.833 72 D CB -0.139 40.695 40.800 0.058 0.000 0.954 72 D HN 0.386 nan 8.370 nan 0.000 0.455 73 A N 0.174 123.018 122.820 0.040 0.000 1.930 73 A HA 0.067 4.387 4.320 0.000 0.000 0.217 73 A C 2.303 179.888 177.584 0.003 0.000 1.175 73 A CA 1.947 53.993 52.037 0.017 0.000 0.627 73 A CB -0.848 18.161 19.000 0.015 0.000 0.815 73 A HN 0.311 nan 8.150 nan 0.000 0.443 74 A N -0.620 122.215 122.820 0.025 0.000 1.898 74 A HA 0.063 4.383 4.320 0.000 0.000 0.216 74 A C 2.220 179.780 177.584 -0.040 0.000 1.181 74 A CA 1.656 53.703 52.037 0.017 0.000 0.620 74 A CB -0.803 18.256 19.000 0.098 0.000 0.819 74 A HN 0.337 nan 8.150 nan 0.000 0.442 75 V N -0.035 119.843 119.914 -0.060 0.000 2.270 75 V HA -0.231 3.889 4.120 0.000 0.000 0.245 75 V C 2.625 178.639 176.094 -0.133 0.000 1.043 75 V CA 2.146 64.365 62.300 -0.136 0.000 1.014 75 V CB -0.791 30.965 31.823 -0.112 0.000 0.645 75 V HN 0.501 nan 8.190 nan 0.000 0.447 76 R N 0.050 120.507 120.500 -0.073 0.000 2.096 76 R HA -0.116 4.224 4.340 0.000 0.000 0.235 76 R C 2.441 178.705 176.300 -0.059 0.000 1.127 76 R CA 1.427 57.492 56.100 -0.059 0.000 0.968 76 R CB -0.811 29.471 30.300 -0.029 0.000 0.861 76 R HN 0.610 nan 8.270 nan 0.000 0.440 77 G N 1.168 109.937 108.800 -0.052 0.000 2.421 77 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 77 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 77 G C 1.438 176.306 174.900 -0.055 0.000 1.171 77 G CA 0.611 45.686 45.100 -0.043 0.000 0.775 77 G HN 0.167 nan 8.290 nan 0.000 0.543 78 I N 0.301 120.817 120.570 -0.089 0.000 2.179 78 I HA -0.121 4.049 4.170 0.000 0.000 0.242 78 I C 2.466 178.520 176.117 -0.104 0.000 1.088 78 I CA 0.898 62.134 61.300 -0.107 0.000 1.357 78 I CB -0.110 37.762 38.000 -0.213 0.000 1.051 78 I HN 0.096 nan 8.210 nan 0.000 0.409 79 L N 0.636 121.777 121.223 -0.137 0.000 2.552 79 L HA -0.035 4.305 4.340 0.000 0.000 0.227 79 L C 2.230 179.072 176.870 -0.046 0.000 1.146 79 L CA 0.413 55.191 54.840 -0.102 0.000 0.858 79 L CB -0.352 41.628 42.059 -0.131 0.000 0.969 79 L HN 0.350 nan 8.230 nan 0.000 0.451 80 R N -1.160 119.317 120.500 -0.038 0.000 2.397 80 R HA 0.105 4.446 4.340 0.000 0.000 0.241 80 R C 0.497 176.790 176.300 -0.012 0.000 0.914 80 R CA -0.172 55.916 56.100 -0.020 0.000 1.071 80 R CB -0.040 30.249 30.300 -0.019 0.000 1.116 80 R HN 0.107 nan 8.270 nan 0.000 0.524 81 N N 0.953 119.646 118.700 -0.012 0.000 2.426 81 N HA 0.159 4.900 4.740 0.000 0.000 0.275 81 N C 0.335 175.850 175.510 0.007 0.000 1.019 81 N CA 0.171 53.220 53.050 -0.003 0.000 0.941 81 N CB 1.942 40.427 38.487 -0.004 0.000 1.123 81 N HN 0.208 nan 8.380 nan 0.000 0.486 82 A N 4.502 127.327 122.820 0.008 0.000 2.015 82 A HA -0.087 4.233 4.320 0.000 0.000 0.219 82 A C 1.922 179.517 177.584 0.018 0.000 1.163 82 A CA 1.103 53.148 52.037 0.013 0.000 0.646 82 A CB -0.019 18.986 19.000 0.009 0.000 0.806 82 A HN 0.664 nan 8.150 nan 0.000 0.448 83 K N -0.386 120.025 120.400 0.019 0.000 2.098 83 K HA 0.158 4.478 4.320 0.000 0.000 0.203 83 K C 1.825 178.448 176.600 0.038 0.000 1.051 83 K CA 0.837 57.139 56.287 0.025 0.000 0.957 83 K CB -0.425 32.089 32.500 0.023 0.000 0.738 83 K HN 0.524 nan 8.250 nan 0.000 0.447 84 L N 0.944 122.190 121.223 0.038 0.000 2.162 84 L HA -0.017 4.324 4.340 0.000 0.000 0.205 84 L C 2.644 179.566 176.870 0.087 0.000 1.086 84 L CA 0.790 55.665 54.840 0.059 0.000 0.778 84 L CB -0.328 41.755 42.059 0.039 0.000 0.928 84 L HN 0.139 nan 8.230 nan 0.000 0.446 85 K N 0.802 121.238 120.400 0.061 0.000 2.026 85 K HA -0.143 4.178 4.320 0.000 0.000 0.208 85 K C -0.545 176.125 176.600 0.117 0.000 1.048 85 K CA 1.427 57.762 56.287 0.079 0.000 0.929 85 K CB -0.753 31.771 32.500 0.040 0.000 0.713 85 K HN 0.158 nan 8.250 nan 0.000 0.439 86 P HA -0.112 nan 4.420 nan 0.000 0.218 86 P C 1.500 178.854 177.300 0.090 0.000 1.149 86 P CA 0.956 64.101 63.100 0.076 0.000 0.817 86 P CB -0.010 31.719 31.700 0.048 0.000 0.785 87 V N -0.926 119.049 119.914 0.102 0.000 2.307 87 V HA -0.250 3.870 4.120 0.000 0.000 0.245 87 V C 2.535 178.716 176.094 0.144 0.000 1.045 87 V CA 1.685 64.050 62.300 0.108 0.000 1.024 87 V CB -1.526 30.357 31.823 0.100 0.000 0.651 87 V HN -0.023 nan 8.190 nan 0.000 0.449 88 Y N 1.522 121.856 120.300 0.057 0.000 2.128 88 Y HA -0.282 4.268 4.550 0.000 0.000 0.284 88 Y C 2.432 178.362 175.900 0.051 0.000 1.154 88 Y CA 2.167 60.301 58.100 0.058 0.000 1.149 88 Y CB -0.314 38.171 38.460 0.042 0.000 0.976 88 Y HN 0.322 nan 8.280 nan 0.000 0.505 89 D N -0.782 119.732 120.400 0.190 0.000 2.182 89 D HA -0.183 4.458 4.640 0.000 0.000 0.201 89 D C 2.406 178.720 176.300 0.022 0.000 0.986 89 D CA 1.674 55.734 54.000 0.100 0.000 0.847 89 D CB -0.534 40.332 40.800 0.111 0.000 0.942 89 D HN 0.494 nan 8.370 nan 0.000 0.467 90 S N -0.418 115.304 115.700 0.036 0.000 2.453 90 S HA -0.026 4.445 4.470 0.000 0.000 0.231 90 S C 1.085 175.709 174.600 0.040 0.000 1.005 90 S CA -0.027 58.197 58.200 0.039 0.000 0.949 90 S CB -0.237 62.996 63.200 0.056 0.000 0.774 90 S HN 0.108 nan 8.310 nan 0.000 0.510 91 L N 3.155 124.370 121.223 -0.013 0.000 2.418 91 L HA 0.303 4.644 4.340 0.000 0.000 0.265 91 L C 0.590 177.401 176.870 -0.099 0.000 1.143 91 L CA -0.824 54.005 54.840 -0.018 0.000 0.809 91 L CB 0.444 42.459 42.059 -0.073 0.000 1.124 91 L HN 0.417 nan 8.230 nan 0.000 0.456 92 D N 1.440 121.786 120.400 -0.090 0.000 2.363 92 D HA 0.035 4.675 4.640 0.000 0.000 0.240 92 D C 0.820 177.008 176.300 -0.186 0.000 1.236 92 D CA 0.002 53.927 54.000 -0.124 0.000 0.927 92 D CB 1.185 41.903 40.800 -0.138 0.000 1.150 92 D HN 0.586 nan 8.370 nan 0.000 0.458 93 A N 1.049 123.782 122.820 -0.145 0.000 1.892 93 A HA -0.165 4.155 4.320 0.000 0.000 0.218 93 A C 2.414 179.893 177.584 -0.177 0.000 1.188 93 A CA 2.028 53.993 52.037 -0.121 0.000 0.631 93 A CB -1.028 17.953 19.000 -0.031 0.000 0.822 93 A HN 0.464 nan 8.150 nan 0.000 0.447 94 V N -0.092 119.650 119.914 -0.287 0.000 2.295 94 V HA -0.264 3.856 4.120 0.000 0.000 0.246 94 V C 2.606 178.363 176.094 -0.561 0.000 1.049 94 V CA 2.282 64.233 62.300 -0.582 0.000 1.024 94 V CB -0.835 30.500 31.823 -0.812 0.000 0.648 94 V HN 0.532 nan 8.190 nan 0.000 0.447 95 R N -0.609 119.623 120.500 -0.446 0.000 2.148 95 R HA -0.018 4.322 4.340 0.000 0.000 0.227 95 R C 1.467 177.622 176.300 -0.242 0.000 1.103 95 R CA 0.378 56.254 56.100 -0.374 0.000 0.983 95 R CB -0.168 29.984 30.300 -0.247 0.000 0.874 95 R HN 0.494 nan 8.270 nan 0.000 0.451 99 A N 0.775 123.588 122.820 -0.011 0.000 1.877 99 A HA 0.042 4.362 4.320 0.000 0.000 0.216 99 A C 1.933 179.616 177.584 0.165 0.000 1.186 99 A CA 1.763 53.967 52.037 0.277 0.000 0.620 99 A CB -0.749 18.474 19.000 0.371 0.000 0.822 99 A HN 0.616 nan 8.150 nan 0.000 0.443 100 I N 0.073 120.724 120.570 0.134 0.000 2.226 100 I HA -0.269 3.901 4.170 0.000 0.000 0.245 100 I C 2.524 178.680 176.117 0.066 0.000 1.100 100 I CA 1.444 62.788 61.300 0.072 0.000 1.374 100 I CB -0.487 37.526 38.000 0.023 0.000 1.057 100 I HN 0.420 nan 8.210 nan 0.000 0.413 101 N N 1.254 119.970 118.700 0.027 0.000 2.043 101 N HA -0.273 4.467 4.740 0.000 0.000 0.193 101 N C 1.826 177.417 175.510 0.134 0.000 1.037 101 N CA 1.845 54.927 53.050 0.053 0.000 0.851 101 N CB -0.163 38.341 38.487 0.028 0.000 1.027 101 N HN 0.404 nan 8.380 nan 0.000 0.422 102 E N -0.096 120.146 120.200 0.070 0.000 2.085 102 E HA -0.123 4.227 4.350 0.000 0.000 0.194 102 E C 1.934 178.458 176.600 -0.127 0.000 0.994 102 E CA 1.110 57.443 56.400 -0.112 0.000 0.801 102 E CB 0.144 29.764 29.700 -0.133 0.000 0.743 102 E HN 0.168 nan 8.360 nan 0.000 0.453 103 V N 0.787 120.698 119.914 -0.005 0.000 2.427 103 V HA -0.216 3.904 4.120 0.000 0.000 0.248 103 V C 2.053 178.187 176.094 0.067 0.000 1.051 103 V CA 1.749 64.049 62.300 0.000 0.000 1.048 103 V CB -0.638 31.197 31.823 0.020 0.000 0.666 103 V HN 0.346 nan 8.190 nan 0.000 0.456 104 F N 1.000 120.939 119.950 -0.018 0.000 2.126 104 F HA -0.254 4.273 4.527 0.000 0.000 0.299 104 F C 2.502 178.325 175.800 0.039 0.000 1.096 104 F CA 2.061 60.078 58.000 0.030 0.000 1.255 104 F CB -0.177 38.866 39.000 0.073 0.000 0.997 104 F HN 0.171 nan 8.300 nan 0.000 0.479 105 Q N -0.738 119.259 119.800 0.327 0.000 2.096 105 Q HA -0.111 4.230 4.340 0.000 0.000 0.197 105 Q C 2.135 178.154 176.000 0.031 0.000 0.964 105 Q CA 1.629 57.583 55.803 0.252 0.000 0.838 105 Q CB -0.069 28.904 28.738 0.392 0.000 0.906 105 Q HN 0.485 nan 8.270 nan 0.000 0.444 106 M N -0.980 118.541 119.600 -0.133 0.000 2.461 106 M HA 0.202 4.682 4.480 0.000 0.000 0.255 106 M C 0.462 176.708 176.300 -0.089 0.000 1.137 106 M CA 0.429 55.629 55.300 -0.167 0.000 1.086 106 M CB 1.264 33.648 32.600 -0.360 0.000 1.356 106 M HN 0.227 nan 8.290 nan 0.000 0.487 107 G N 0.293 109.043 108.800 -0.083 0.000 2.712 107 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 107 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 107 G C 0.080 174.954 174.900 -0.044 0.000 1.321 107 G CA -0.583 44.480 45.100 -0.061 0.000 0.813 107 G HN -0.037 nan 8.290 nan 0.000 0.599 108 V N 1.183 121.078 119.914 -0.031 0.000 2.287 108 V HA -0.210 3.910 4.120 0.000 0.000 0.248 108 V C 3.290 179.382 176.094 -0.003 0.000 1.053 108 V CA 3.797 66.087 62.300 -0.017 0.000 1.027 108 V CB -1.067 30.746 31.823 -0.017 0.000 0.646 108 V HN 1.509 nan 8.190 nan 0.000 0.447 109 T N -1.838 112.715 114.554 -0.002 0.000 2.904 109 T HA -0.044 4.306 4.350 0.000 0.000 0.267 109 T C 1.953 176.676 174.700 0.038 0.000 1.059 109 T CA 1.339 63.447 62.100 0.013 0.000 1.137 109 T CB -0.657 68.215 68.868 0.006 0.000 0.879 109 T HN 0.466 nan 8.240 nan 0.000 0.467 110 G N 1.297 110.119 108.800 0.037 0.000 2.421 110 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 110 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 110 G C 1.624 176.611 174.900 0.146 0.000 1.171 110 G CA 1.052 46.207 45.100 0.091 0.000 0.775 110 G HN 0.492 nan 8.290 nan 0.000 0.543 111 V N 1.389 121.321 119.914 0.031 0.000 2.453 111 V HA -0.009 4.111 4.120 0.000 0.000 0.247 111 V C 3.257 179.410 176.094 0.098 0.000 1.048 111 V CA 1.748 64.058 62.300 0.016 0.000 1.049 111 V CB -0.682 31.105 31.823 -0.061 0.000 0.672 111 V HN 0.456 nan 8.190 nan 0.000 0.457 112 A N 0.683 123.544 122.820 0.068 0.000 2.015 112 A HA -0.018 4.302 4.320 0.000 0.000 0.219 112 A C 2.299 179.925 177.584 0.070 0.000 1.163 112 A CA 1.600 53.672 52.037 0.058 0.000 0.646 112 A CB -0.870 18.149 19.000 0.032 0.000 0.806 112 A HN 0.536 nan 8.150 nan 0.000 0.448 113 G N -1.772 107.083 108.800 0.092 0.000 2.572 113 G HA2 0.058 4.018 3.960 0.000 0.000 0.216 113 G HA3 0.058 4.018 3.960 0.000 0.000 0.216 113 G C 0.421 175.316 174.900 -0.009 0.000 1.133 113 G CA -0.030 45.089 45.100 0.031 0.000 0.791 113 G HN 0.404 nan 8.290 nan 0.000 0.538 114 F N 2.670 122.610 119.950 -0.017 0.000 2.661 114 F HA 0.173 4.700 4.527 0.000 0.000 0.356 114 F C 2.186 177.972 175.800 -0.022 0.000 1.244 114 F CA 0.124 58.116 58.000 -0.014 0.000 1.290 114 F CB 0.299 39.288 39.000 -0.018 0.000 1.677 114 F HN 0.068 nan 8.300 nan 0.000 0.649 115 T N -2.939 111.645 114.554 0.050 0.000 2.951 115 T HA -0.205 4.145 4.350 0.000 0.000 0.268 115 T C 1.928 176.646 174.700 0.030 0.000 1.073 115 T CA 1.310 63.430 62.100 0.033 0.000 1.134 115 T CB -0.300 68.569 68.868 0.001 0.000 0.884 115 T HN 0.411 nan 8.240 nan 0.000 0.479 116 N N 2.334 121.053 118.700 0.032 0.000 2.043 116 N HA -0.097 4.644 4.740 0.000 0.000 0.193 116 N C 1.742 177.274 175.510 0.036 0.000 1.037 116 N CA 1.431 54.499 53.050 0.029 0.000 0.851 116 N CB -1.312 37.194 38.487 0.031 0.000 1.027 116 N HN 0.364 nan 8.380 nan 0.000 0.422 117 V N 1.169 121.133 119.914 0.084 0.000 2.343 117 V HA -0.141 3.979 4.120 0.000 0.000 0.247 117 V C 2.498 178.574 176.094 -0.029 0.000 1.051 117 V CA 1.255 63.569 62.300 0.024 0.000 1.036 117 V CB -0.723 31.116 31.823 0.027 0.000 0.654 117 V HN 0.268 nan 8.190 nan 0.000 0.451 118 L N -0.429 120.796 121.223 0.004 0.000 2.046 118 L HA -0.209 4.131 4.340 0.000 0.000 0.208 118 L C 2.719 179.581 176.870 -0.013 0.000 1.077 118 L CA 1.952 56.789 54.840 -0.006 0.000 0.747 118 L CB -0.625 41.447 42.059 0.022 0.000 0.896 118 L HN 0.258 nan 8.230 nan 0.000 0.432 119 R N 0.124 120.616 120.500 -0.013 0.000 2.092 119 R HA -0.144 4.196 4.340 0.000 0.000 0.231 119 R C 2.343 178.607 176.300 -0.059 0.000 1.119 119 R CA 1.328 57.410 56.100 -0.029 0.000 0.970 119 R CB -0.091 30.195 30.300 -0.024 0.000 0.864 119 R HN 0.269 nan 8.270 nan 0.000 0.440 120 M N 0.239 119.802 119.600 -0.061 0.000 2.086 120 M HA -0.170 4.310 4.480 0.000 0.000 0.261 120 M C 2.185 178.397 176.300 -0.146 0.000 1.067 120 M CA 1.616 56.856 55.300 -0.100 0.000 1.116 120 M CB -0.221 32.338 32.600 -0.069 0.000 1.348 120 M HN 0.168 nan 8.290 nan 0.000 0.407 121 L N -0.391 120.788 121.223 -0.073 0.000 2.012 121 L HA -0.257 4.083 4.340 0.000 0.000 0.210 121 L C 2.624 179.476 176.870 -0.030 0.000 1.073 121 L CA 1.497 56.352 54.840 0.025 0.000 0.748 121 L CB -0.726 41.368 42.059 0.060 0.000 0.891 121 L HN 0.384 nan 8.230 nan 0.000 0.431 122 Q N -0.148 119.632 119.800 -0.034 0.000 2.181 122 Q HA -0.248 4.093 4.340 0.000 0.000 0.205 122 Q C 1.956 177.893 176.000 -0.105 0.000 0.980 122 Q CA 1.517 57.300 55.803 -0.033 0.000 0.862 122 Q CB 0.116 28.842 28.738 -0.019 0.000 0.905 122 Q HN 0.519 nan 8.270 nan 0.000 0.429 123 Q N -0.690 119.005 119.800 -0.176 0.000 2.360 123 Q HA 0.023 4.364 4.340 0.000 0.000 0.202 123 Q C -0.425 175.338 176.000 -0.396 0.000 0.915 123 Q CA 0.048 55.721 55.803 -0.218 0.000 0.943 123 Q CB 0.798 29.433 28.738 -0.171 0.000 1.064 123 Q HN 0.123 nan 8.270 nan 0.000 0.511 124 K N -0.524 119.458 120.400 -0.695 0.000 3.339 124 K HA -0.188 4.132 4.320 0.000 0.000 0.299 124 K C -0.609 175.132 176.600 -1.431 0.000 1.270 124 K CA 0.751 56.154 56.287 -1.473 0.000 0.875 124 K CB -1.923 30.098 32.500 -0.798 0.000 1.298 124 K HN 0.303 nan 8.250 nan 0.000 0.485 125 R N 0.381 120.392 120.500 -0.814 0.000 3.657 125 R HA 0.152 4.493 4.340 0.000 0.000 0.220 125 R C 0.965 177.125 176.300 -0.233 0.000 1.548 125 R CA -0.199 55.638 56.100 -0.439 0.000 1.465 125 R CB -0.459 29.698 30.300 -0.238 0.000 1.330 125 R HN 0.284 nan 8.270 nan 0.000 0.707 126 W N 0.413 121.706 121.300 -0.011 0.000 2.379 126 W HA -0.127 4.533 4.660 0.000 0.000 0.307 126 W C 1.341 177.859 176.519 -0.002 0.000 1.200 126 W CA 0.064 57.408 57.345 -0.001 0.000 1.297 126 W CB 0.023 29.492 29.460 0.016 0.000 1.140 126 W HN 0.347 nan 8.180 nan 0.000 0.507 127 D N 0.636 121.162 120.400 0.210 0.000 2.123 127 D HA -0.178 4.463 4.640 0.000 0.000 0.196 127 D C 1.775 178.116 176.300 0.068 0.000 0.992 127 D CA 1.569 55.638 54.000 0.115 0.000 0.833 127 D CB -0.539 40.305 40.800 0.073 0.000 0.954 127 D HN 0.321 nan 8.370 nan 0.000 0.455 128 E N 0.468 120.690 120.200 0.037 0.000 2.077 128 E HA -0.118 4.233 4.350 0.000 0.000 0.193 128 E C 2.115 178.728 176.600 0.023 0.000 0.989 128 E CA 0.949 57.357 56.400 0.014 0.000 0.800 128 E CB -0.046 29.644 29.700 -0.016 0.000 0.746 128 E HN 0.194 nan 8.360 nan 0.000 0.452 129 A N 1.551 124.389 122.820 0.030 0.000 1.877 129 A HA -0.161 4.159 4.320 0.000 0.000 0.216 129 A C 2.407 180.001 177.584 0.018 0.000 1.186 129 A CA 1.830 53.871 52.037 0.007 0.000 0.620 129 A CB -0.728 18.269 19.000 -0.005 0.000 0.822 129 A HN 0.303 nan 8.150 nan 0.000 0.443 130 A N -0.636 122.221 122.820 0.062 0.000 1.902 130 A HA -0.001 4.319 4.320 0.000 0.000 0.217 130 A C 2.236 179.822 177.584 0.004 0.000 1.181 130 A CA 1.791 53.860 52.037 0.053 0.000 0.623 130 A CB -0.975 18.067 19.000 0.071 0.000 0.818 130 A HN 0.405 nan 8.150 nan 0.000 0.443 131 V N 0.715 120.637 119.914 0.013 0.000 2.287 131 V HA -0.300 3.820 4.120 0.000 0.000 0.248 131 V C 2.288 178.396 176.094 0.024 0.000 1.053 131 V CA 2.429 64.731 62.300 0.004 0.000 1.027 131 V CB -1.126 30.705 31.823 0.015 0.000 0.646 131 V HN 0.602 nan 8.190 nan 0.000 0.447 132 N N 0.018 118.745 118.700 0.046 0.000 2.142 132 N HA -0.081 4.659 4.740 0.000 0.000 0.186 132 N C 1.685 177.272 175.510 0.129 0.000 1.023 132 N CA 1.135 54.241 53.050 0.093 0.000 0.852 132 N CB -0.367 38.181 38.487 0.102 0.000 0.998 132 N HN 0.376 nan 8.380 nan 0.000 0.424 133 L N -0.028 121.243 121.223 0.079 0.000 2.131 133 L HA -0.075 4.266 4.340 0.000 0.000 0.210 133 L C 1.999 178.919 176.870 0.084 0.000 1.092 133 L CA 0.892 55.792 54.840 0.100 0.000 0.759 133 L CB -0.410 41.729 42.059 0.133 0.000 0.903 133 L HN 0.188 nan 8.230 nan 0.000 0.435 134 A N -0.441 122.347 122.820 -0.053 0.000 2.209 134 A HA -0.104 4.216 4.320 0.000 0.000 0.212 134 A C 2.091 179.739 177.584 0.108 0.000 1.158 134 A CA 0.894 52.811 52.037 -0.201 0.000 0.742 134 A CB -0.239 18.560 19.000 -0.335 0.000 0.790 134 A HN 0.345 nan 8.150 nan 0.000 0.472 135 K N 0.721 121.212 120.400 0.151 0.000 2.379 135 K HA 0.044 4.364 4.320 0.000 0.000 0.194 135 K C 0.782 177.532 176.600 0.251 0.000 1.031 135 K CA 0.515 56.914 56.287 0.186 0.000 1.037 135 K CB 0.151 32.742 32.500 0.153 0.000 0.824 135 K HN 0.554 nan 8.250 nan 0.000 0.516 136 S N 0.566 116.462 115.700 0.326 0.000 2.585 136 S HA 0.152 4.622 4.470 0.000 0.000 0.273 136 S C 0.995 175.791 174.600 0.327 0.000 1.339 136 S CA -0.614 57.835 58.200 0.415 0.000 1.028 136 S CB 1.484 64.949 63.200 0.441 0.000 0.906 136 S HN 0.120 nan 8.310 nan 0.000 0.528 137 R N 0.003 120.693 120.500 0.316 0.000 2.096 137 R HA -0.105 4.236 4.340 0.000 0.000 0.235 137 R C 1.980 178.421 176.300 0.235 0.000 1.127 137 R CA 1.670 57.903 56.100 0.222 0.000 0.968 137 R CB -0.476 29.946 30.300 0.203 0.000 0.861 137 R HN 0.899 nan 8.270 nan 0.000 0.440 138 W N 1.066 122.447 121.300 0.135 0.000 2.302 138 W HA -0.331 4.329 4.660 0.000 0.000 0.320 138 W C 2.074 178.652 176.519 0.099 0.000 1.241 138 W CA 1.758 59.164 57.345 0.101 0.000 1.264 138 W CB -0.884 28.616 29.460 0.066 0.000 1.154 138 W HN 0.134 nan 8.180 nan 0.000 0.483 139 Y N 1.555 121.707 120.300 -0.247 0.000 2.184 139 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 139 Y C 2.339 178.098 175.900 -0.235 0.000 1.129 139 Y CA 2.524 60.330 58.100 -0.490 0.000 1.144 139 Y CB -1.112 37.147 38.460 -0.335 0.000 0.995 139 Y HN -0.061 nan 8.280 nan 0.000 0.513 140 N N -0.025 118.487 118.700 -0.313 0.000 2.309 140 N HA -0.144 4.597 4.740 0.000 0.000 0.182 140 N C 1.491 176.827 175.510 -0.289 0.000 1.018 140 N CA 1.038 53.868 53.050 -0.367 0.000 0.876 140 N CB -0.114 38.335 38.487 -0.063 0.000 0.972 140 N HN 0.537 nan 8.380 nan 0.000 0.434 141 Q N -0.551 119.140 119.800 -0.183 0.000 2.378 141 Q HA 0.009 4.350 4.340 0.000 0.000 0.205 141 Q C 0.442 176.332 176.000 -0.183 0.000 0.954 141 Q CA 0.357 56.080 55.803 -0.133 0.000 0.901 141 Q CB 0.163 28.880 28.738 -0.036 0.000 0.981 141 Q HN 0.225 nan 8.270 nan 0.000 0.483 142 c N 0.527 118.962 118.600 -0.275 0.000 3.319 142 c HA 0.320 4.890 4.570 0.000 0.000 0.258 142 c C -1.943 171.927 174.090 -0.366 0.000 1.068 142 c CA -1.291 54.887 56.329 -0.252 0.000 1.193 142 c CB 0.212 42.639 42.510 -0.137 0.000 1.770 142 c HN 0.113 nan 8.230 nan 0.000 0.604 143 P HA -0.083 nan 4.420 nan 0.000 0.216 143 P C 1.134 178.321 177.300 -0.188 0.000 1.150 143 P CA 1.617 64.390 63.100 -0.545 0.000 0.837 143 P CB 0.256 31.648 31.700 -0.513 0.000 0.786 144 D N -1.378 118.940 120.400 -0.137 0.000 2.219 144 D HA -0.121 4.519 4.640 0.000 0.000 0.205 144 D C 2.000 178.275 176.300 -0.042 0.000 0.970 144 D CA 0.858 54.819 54.000 -0.065 0.000 0.851 144 D CB -0.325 40.445 40.800 -0.050 0.000 0.943 144 D HN 0.141 nan 8.370 nan 0.000 0.488 145 R N 0.006 120.474 120.500 -0.052 0.000 2.200 145 R HA 0.108 4.449 4.340 0.000 0.000 0.208 145 R C 1.600 177.912 176.300 0.020 0.000 1.033 145 R CA 0.848 56.959 56.100 0.019 0.000 1.000 145 R CB 0.226 30.563 30.300 0.061 0.000 0.906 145 R HN 0.058 nan 8.270 nan 0.000 0.462 146 A N 1.122 123.849 122.820 -0.155 0.000 2.140 146 A HA 0.010 4.331 4.320 0.000 0.000 0.209 146 A C 1.719 179.241 177.584 -0.105 0.000 1.181 146 A CA 0.187 52.019 52.037 -0.341 0.000 0.824 146 A CB 0.009 18.298 19.000 -1.184 0.000 0.879 146 A HN 0.384 nan 8.150 nan 0.000 0.480 147 K N 0.248 120.644 120.400 -0.006 0.000 2.097 147 K HA -0.118 4.202 4.320 0.000 0.000 0.206 147 K C 1.779 178.353 176.600 -0.043 0.000 1.049 147 K CA 1.394 57.685 56.287 0.007 0.000 0.933 147 K CB -0.287 32.243 32.500 0.050 0.000 0.717 147 K HN 0.343 nan 8.250 nan 0.000 0.442 148 R N 0.936 121.396 120.500 -0.067 0.000 2.115 148 R HA 0.005 4.345 4.340 0.000 0.000 0.226 148 R C 2.376 178.686 176.300 0.015 0.000 1.100 148 R CA 1.019 57.017 56.100 -0.171 0.000 0.980 148 R CB -0.338 29.631 30.300 -0.552 0.000 0.875 148 R HN 0.028 nan 8.270 nan 0.000 0.445 149 V N 1.593 121.594 119.914 0.146 0.000 2.295 149 V HA -0.237 3.883 4.120 0.000 0.000 0.246 149 V C 2.280 178.457 176.094 0.138 0.000 1.049 149 V CA 1.698 64.101 62.300 0.171 0.000 1.024 149 V CB -0.394 31.660 31.823 0.385 0.000 0.648 149 V HN 0.254 nan 8.190 nan 0.000 0.447 150 I N 0.110 120.793 120.570 0.189 0.000 2.179 150 I HA -0.245 3.925 4.170 0.000 0.000 0.242 150 I C 2.570 178.748 176.117 0.102 0.000 1.088 150 I CA 1.932 63.346 61.300 0.191 0.000 1.357 150 I CB -0.772 37.223 38.000 -0.009 0.000 1.051 150 I HN 0.312 nan 8.210 nan 0.000 0.409 151 T N 0.070 114.631 114.554 0.011 0.000 2.759 151 T HA -0.170 4.180 4.350 0.000 0.000 0.269 151 T C 1.881 176.558 174.700 -0.039 0.000 1.042 151 T CA 2.027 64.115 62.100 -0.020 0.000 1.140 151 T CB -0.369 68.467 68.868 -0.053 0.000 0.864 151 T HN 0.389 nan 8.240 nan 0.000 0.455 152 T N 1.601 116.114 114.554 -0.068 0.000 2.777 152 T HA -0.007 4.343 4.350 0.000 0.000 0.266 152 T C 1.558 176.108 174.700 -0.249 0.000 1.040 152 T CA 0.850 62.832 62.100 -0.196 0.000 1.141 152 T CB -0.466 68.265 68.868 -0.229 0.000 0.868 152 T HN 0.254 nan 8.240 nan 0.000 0.444 153 F N 1.410 121.287 119.950 -0.121 0.000 2.161 153 F HA 0.029 4.556 4.527 0.000 0.000 0.300 153 F C 2.542 178.243 175.800 -0.164 0.000 1.089 153 F CA 0.724 58.640 58.000 -0.140 0.000 1.282 153 F CB -0.375 38.624 39.000 -0.002 0.000 1.010 153 F HN 0.001 nan 8.300 nan 0.000 0.485 154 R N -0.261 120.296 120.500 0.096 0.000 2.093 154 R HA -0.100 4.240 4.340 0.000 0.000 0.224 154 R C 2.095 178.368 176.300 -0.046 0.000 1.101 154 R CA 1.839 57.983 56.100 0.074 0.000 0.979 154 R CB -0.208 30.131 30.300 0.066 0.000 0.877 154 R HN 0.417 nan 8.270 nan 0.000 0.441 155 T N -4.840 109.635 114.554 -0.130 0.000 3.018 155 T HA 0.188 4.538 4.350 0.000 0.000 0.246 155 T C 1.315 175.849 174.700 -0.276 0.000 1.026 155 T CA 0.582 62.588 62.100 -0.157 0.000 1.081 155 T CB 0.631 69.436 68.868 -0.105 0.000 0.970 155 T HN 0.317 nan 8.240 nan 0.000 0.475 156 G N 1.929 110.500 108.800 -0.382 0.000 2.153 156 G HA2 -0.225 3.735 3.960 0.000 0.000 0.252 156 G HA3 -0.225 3.735 3.960 0.000 0.000 0.252 156 G C 0.253 174.920 174.900 -0.387 0.000 0.994 156 G CA 0.859 45.681 45.100 -0.462 0.000 0.698 156 G HN 1.249 nan 8.290 nan 0.000 0.521 157 T N -4.603 109.760 114.554 -0.319 0.000 2.927 157 T HA 0.572 4.922 4.350 0.000 0.000 0.286 157 T C 0.541 175.074 174.700 -0.278 0.000 1.040 157 T CA -0.475 61.478 62.100 -0.245 0.000 1.010 157 T CB 1.410 70.228 68.868 -0.084 0.000 1.177 157 T HN 0.254 nan 8.240 nan 0.000 0.546 158 W N 0.145 121.441 121.300 -0.006 0.000 3.405 158 W HA 0.220 4.880 4.660 0.000 0.000 0.300 158 W C 0.890 177.464 176.519 0.093 0.000 1.286 158 W CA -0.508 56.870 57.345 0.054 0.000 1.762 158 W CB 0.052 29.523 29.460 0.017 0.000 1.087 158 W HN 0.743 nan 8.180 nan 0.000 0.703 159 D N 0.538 121.059 120.400 0.202 0.000 2.182 159 D HA -0.182 4.459 4.640 0.000 0.000 0.201 159 D C 2.216 178.571 176.300 0.091 0.000 0.986 159 D CA 1.506 55.582 54.000 0.126 0.000 0.847 159 D CB -0.451 40.381 40.800 0.053 0.000 0.942 159 D HN 0.154 nan 8.370 nan 0.000 0.467 160 A N -0.699 122.159 122.820 0.063 0.000 2.168 160 A HA -0.102 4.218 4.320 0.000 0.000 0.215 160 A C 1.124 178.566 177.584 -0.236 0.000 1.152 160 A CA 0.630 52.602 52.037 -0.108 0.000 0.716 160 A CB -0.490 18.385 19.000 -0.207 0.000 0.794 160 A HN 0.274 nan 8.150 nan 0.000 0.465 161 Y N -0.091 120.285 120.300 0.127 0.000 2.467 161 Y HA 0.231 4.781 4.550 0.000 0.000 0.250 161 Y C 0.969 176.904 175.900 0.059 0.000 1.155 161 Y CA -0.151 58.017 58.100 0.113 0.000 1.249 161 Y CB 0.309 38.886 38.460 0.194 0.000 1.146 161 Y HN 0.122 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.492 120.400 0.153 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.339 56.287 0.086 0.000 0.838 162 K CB 0.000 32.549 32.500 0.081 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543