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 1z9s_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADLTASTTAT ATLVEPARIT LTYKEGAPIT IMDNGNIDTE LLVGTLTLGG DATA SEQUENCE YKTGTTSTSV NFTDAAGDPM YLTFTSQDGN NHQFTTKVIG KDSRDFDISP DATA SEQUENCE KVNGENLVGD DVVLATGSQD FFVRSIGSKG GKLAAGKYTD AVTVTVSNQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 D N 1.302 121.702 120.400 -0.000 0.000 2.280 2 D HA 0.605 5.245 4.640 0.000 0.000 0.236 2 D C -0.534 175.766 176.300 -0.000 0.000 1.082 2 D CA 0.297 54.297 54.000 -0.000 0.000 0.834 2 D CB 1.308 42.108 40.800 -0.000 0.000 1.100 2 D HN 0.451 nan 8.370 nan 0.000 0.486 3 L N 1.533 122.756 121.223 -0.000 0.000 2.346 3 L HA 0.591 4.931 4.340 0.000 0.000 0.274 3 L C 0.588 177.458 176.870 -0.000 0.000 1.007 3 L CA -0.651 54.189 54.840 -0.000 0.000 0.818 3 L CB 2.103 44.162 42.059 -0.000 0.000 1.284 3 L HN 0.401 nan 8.230 nan 0.000 0.424 4 T N -0.297 114.257 114.554 0.000 0.000 2.901 4 T HA 0.935 5.285 4.350 0.000 0.000 0.293 4 T C -0.833 173.867 174.700 0.000 0.000 1.084 4 T CA -0.653 61.447 62.100 0.000 0.000 1.008 4 T CB 2.461 71.329 68.868 0.000 0.000 1.170 4 T HN 0.848 nan 8.240 nan 0.000 0.509 5 A N 1.013 123.833 122.820 0.000 0.000 2.612 5 A HA 0.872 5.192 4.320 0.000 0.000 0.293 5 A C -0.436 177.148 177.584 0.000 0.000 1.075 5 A CA -0.452 51.585 52.037 0.000 0.000 0.680 5 A CB 1.228 20.228 19.000 0.000 0.000 1.279 5 A HN 1.958 nan 8.150 nan 0.000 0.411 6 S N -0.200 115.500 115.700 0.000 0.000 2.588 6 S HA 0.949 5.419 4.470 0.000 0.000 0.275 6 S C -0.473 174.127 174.600 0.000 0.000 1.130 6 S CA 0.024 58.224 58.200 0.000 0.000 0.855 6 S CB 1.914 65.114 63.200 0.000 0.000 1.116 6 S HN 2.053 nan 8.310 nan 0.000 0.472 7 T N -0.058 114.496 114.554 0.000 0.000 2.711 7 T HA 0.639 4.989 4.350 0.000 0.000 0.302 7 T C -1.666 173.034 174.700 0.000 0.000 1.373 7 T CA -0.394 61.706 62.100 0.000 0.000 1.000 7 T CB 1.478 70.346 68.868 0.000 0.000 1.483 7 T HN 0.811 nan 8.240 nan 0.000 0.499 8 T N 2.039 116.593 114.554 0.000 0.000 2.786 8 T HA 0.736 5.086 4.350 0.000 0.000 0.283 8 T C -0.294 174.406 174.700 0.000 0.000 0.992 8 T CA -0.416 61.685 62.100 0.000 0.000 0.954 8 T CB 1.129 69.997 68.868 0.000 0.000 0.934 8 T HN 0.851 nan 8.240 nan 0.000 0.440 9 A N 3.209 126.029 122.820 0.000 0.000 2.310 9 A HA 0.787 5.107 4.320 0.000 0.000 0.299 9 A C 0.611 178.195 177.584 0.000 0.000 1.147 9 A CA -0.623 51.414 52.037 0.000 0.000 0.818 9 A CB 0.305 19.305 19.000 0.000 0.000 1.096 9 A HN 0.858 nan 8.150 nan 0.000 0.495 10 T N -1.506 113.048 114.554 0.000 0.000 2.901 10 T HA 0.870 5.220 4.350 0.000 0.000 0.293 10 T C -0.529 174.171 174.700 0.000 0.000 1.084 10 T CA -0.168 61.932 62.100 0.000 0.000 1.008 10 T CB 1.857 70.726 68.868 0.000 0.000 1.170 10 T HN 2.065 nan 8.240 nan 0.000 0.509 11 A N 0.856 123.677 122.820 0.000 0.000 2.566 11 A HA 0.724 5.044 4.320 0.000 0.000 0.297 11 A C -0.584 177.001 177.584 0.001 0.000 1.059 11 A CA -0.906 51.131 52.037 0.000 0.000 0.691 11 A CB 1.589 20.589 19.000 0.000 0.000 1.282 11 A HN 0.867 nan 8.150 nan 0.000 0.401 12 T N 3.132 117.687 114.554 0.001 0.000 2.791 12 T HA 0.551 4.901 4.350 0.000 0.000 0.288 12 T C -0.446 174.255 174.700 0.001 0.000 0.999 12 T CA -0.234 61.867 62.100 0.001 0.000 0.952 12 T CB 0.293 69.161 68.868 0.001 0.000 0.938 12 T HN 0.460 nan 8.240 nan 0.000 0.444 13 L N 4.027 125.251 121.223 0.001 0.000 2.309 13 L HA 0.814 5.154 4.340 0.000 0.000 0.282 13 L C 0.202 177.074 176.870 0.002 0.000 1.036 13 L CA -1.209 53.632 54.840 0.001 0.000 0.806 13 L CB 1.423 43.482 42.059 0.001 0.000 1.220 13 L HN 0.416 nan 8.230 nan 0.000 0.429 14 V N -0.293 119.622 119.914 0.002 0.000 2.864 14 V HA 0.559 4.679 4.120 0.000 0.000 0.314 14 V C -0.573 175.523 176.094 0.003 0.000 1.073 14 V CA -0.767 61.535 62.300 0.003 0.000 0.956 14 V CB 2.229 34.054 31.823 0.002 0.000 1.023 14 V HN 0.804 nan 8.190 nan 0.000 0.435 15 E N 3.536 123.739 120.200 0.005 0.000 2.114 15 E HA 0.565 4.915 4.350 0.000 0.000 0.266 15 E C -2.398 174.206 176.600 0.007 0.000 0.896 15 E CA -1.536 54.867 56.400 0.006 0.000 0.750 15 E CB 1.621 31.326 29.700 0.009 0.000 1.121 15 E HN 0.780 nan 8.360 nan 0.000 0.413 16 P HA 0.180 nan 4.420 nan 0.000 0.275 16 P C -1.233 176.074 177.300 0.012 0.000 1.266 16 P CA -0.614 62.490 63.100 0.006 0.000 0.793 16 P CB 0.664 32.366 31.700 0.003 0.000 1.074 17 A N 1.365 124.192 122.820 0.013 0.000 2.444 17 A HA 0.356 4.676 4.320 0.000 0.000 0.332 17 A C 0.006 177.602 177.584 0.020 0.000 1.430 17 A CA -0.615 51.435 52.037 0.022 0.000 0.975 17 A CB -0.201 18.810 19.000 0.019 0.000 1.147 17 A HN 0.384 nan 8.150 nan 0.000 0.524 18 R N 2.400 122.913 120.500 0.021 0.000 2.346 18 R HA 0.611 4.951 4.340 0.000 0.000 0.311 18 R C -0.987 175.331 176.300 0.029 0.000 0.983 18 R CA -0.506 55.602 56.100 0.014 0.000 0.880 18 R CB 1.387 31.684 30.300 -0.005 0.000 1.100 18 R HN 0.493 nan 8.270 nan 0.000 0.453 19 I N 2.467 123.054 120.570 0.028 0.000 2.499 19 I HA 0.267 4.437 4.170 0.000 0.000 0.288 19 I C 0.196 176.332 176.117 0.032 0.000 1.048 19 I CA -0.545 60.784 61.300 0.049 0.000 1.062 19 I CB 1.884 39.912 38.000 0.047 0.000 1.238 19 I HN 0.696 nan 8.210 nan 0.000 0.426 20 T N 3.702 118.280 114.554 0.040 0.000 2.906 20 T HA 0.856 5.206 4.350 0.000 0.000 0.295 20 T C -1.049 173.689 174.700 0.064 0.000 1.075 20 T CA -0.813 61.308 62.100 0.035 0.000 1.005 20 T CB 2.655 71.531 68.868 0.014 0.000 1.136 20 T HN 0.362 nan 8.240 nan 0.000 0.498 21 L N 0.814 122.078 121.223 0.069 0.000 2.455 21 L HA 0.751 5.091 4.340 0.000 0.000 0.264 21 L C -1.095 175.842 176.870 0.113 0.000 0.968 21 L CA -0.075 54.830 54.840 0.107 0.000 0.827 21 L CB 2.577 44.701 42.059 0.108 0.000 1.317 21 L HN 1.007 nan 8.230 nan 0.000 0.407 22 T N 3.700 118.335 114.554 0.136 0.000 2.881 22 T HA 0.396 4.746 4.350 0.000 0.000 0.291 22 T C -1.759 173.061 174.700 0.199 0.000 0.990 22 T CA -0.164 62.014 62.100 0.131 0.000 0.976 22 T CB 0.820 69.731 68.868 0.073 0.000 0.970 22 T HN 0.390 nan 8.240 nan 0.000 0.438 23 Y N 3.061 123.405 120.300 0.073 0.000 2.328 23 Y HA 0.556 5.106 4.550 -0.000 0.000 0.333 23 Y C -0.254 175.689 175.900 0.071 0.000 0.958 23 Y CA -1.122 57.028 58.100 0.084 0.000 1.167 23 Y CB 1.002 39.525 38.460 0.105 0.000 1.151 23 Y HN 0.451 nan 8.280 nan 0.000 0.470 24 K N 6.084 126.202 120.400 -0.470 0.000 2.316 24 K HA 0.274 4.594 4.320 0.000 0.000 0.267 24 K C -0.633 175.581 176.600 -0.643 0.000 1.025 24 K CA -0.452 55.602 56.287 -0.389 0.000 0.896 24 K CB 0.692 33.089 32.500 -0.172 0.000 1.124 24 K HN 0.772 nan 8.250 nan 0.000 0.451 25 E N 1.625 121.518 120.200 -0.513 0.000 2.418 25 E HA 0.028 4.378 4.350 0.000 0.000 0.261 25 E C 0.588 177.093 176.600 -0.158 0.000 1.070 25 E CA -0.204 56.002 56.400 -0.324 0.000 0.931 25 E CB 0.625 30.296 29.700 -0.048 0.000 0.954 25 E HN 0.700 nan 8.360 nan 0.000 0.439 26 G N 0.495 109.252 108.800 -0.071 0.000 2.531 26 G HA2 0.494 4.454 3.960 0.000 0.000 0.281 26 G HA3 0.494 4.454 3.960 0.000 0.000 0.281 26 G C -0.527 174.363 174.900 -0.016 0.000 1.382 26 G CA -0.297 44.786 45.100 -0.029 0.000 1.045 26 G HN 0.618 nan 8.290 nan 0.000 0.533 27 A N 0.376 123.187 122.820 -0.016 0.000 2.386 27 A HA 0.583 4.903 4.320 0.000 0.000 0.248 27 A C -1.436 176.138 177.584 -0.017 0.000 1.082 27 A CA -0.749 51.278 52.037 -0.016 0.000 0.789 27 A CB -0.316 18.671 19.000 -0.022 0.000 1.025 27 A HN 0.558 nan 8.150 nan 0.000 0.490 28 P HA 0.215 nan 4.420 nan 0.000 0.269 28 P C -0.958 176.316 177.300 -0.044 0.000 1.215 28 P CA -0.012 63.080 63.100 -0.012 0.000 0.780 28 P CB 0.324 32.024 31.700 -0.000 0.000 0.898 29 I N 1.060 121.589 120.570 -0.068 0.000 2.325 29 I HA 0.199 4.369 4.170 0.000 0.000 0.291 29 I C 1.148 177.198 176.117 -0.111 0.000 1.019 29 I CA 0.208 61.431 61.300 -0.128 0.000 1.302 29 I CB 0.871 38.727 38.000 -0.240 0.000 1.401 29 I HN 0.251 nan 8.210 nan 0.000 0.485 30 T N 7.180 121.672 114.554 -0.104 0.000 2.795 30 T HA 0.588 4.938 4.350 0.000 0.000 0.282 30 T C -0.011 174.626 174.700 -0.104 0.000 0.980 30 T CA -0.570 61.481 62.100 -0.082 0.000 1.012 30 T CB 0.261 69.094 68.868 -0.058 0.000 0.936 30 T HN 0.315 nan 8.240 nan 0.000 0.457 31 I N 6.145 126.660 120.570 -0.092 0.000 2.496 31 I HA 0.165 4.335 4.170 0.000 0.000 0.285 31 I C 1.208 177.280 176.117 -0.075 0.000 1.080 31 I CA -0.408 60.833 61.300 -0.099 0.000 1.404 31 I CB 0.944 38.896 38.000 -0.081 0.000 1.403 31 I HN 0.582 nan 8.210 nan 0.000 0.539 32 M N 4.176 123.727 119.600 -0.080 0.000 2.113 32 M HA -0.030 4.450 4.480 0.000 0.000 0.288 32 M C 1.007 177.278 176.300 -0.048 0.000 1.225 32 M CA 0.263 55.525 55.300 -0.062 0.000 1.148 32 M CB 0.118 32.679 32.600 -0.064 0.000 1.388 32 M HN 0.490 nan 8.290 nan 0.000 0.469 33 D N -0.077 120.299 120.400 -0.039 0.000 2.378 33 D HA -0.109 4.531 4.640 0.000 0.000 0.222 33 D C 0.928 177.210 176.300 -0.030 0.000 0.980 33 D CA 1.008 54.989 54.000 -0.031 0.000 0.907 33 D CB 0.015 40.800 40.800 -0.026 0.000 0.899 33 D HN 0.627 nan 8.370 nan 0.000 0.527 34 N N -1.716 116.963 118.700 -0.036 0.000 2.184 34 N HA 0.176 4.916 4.740 0.000 0.000 0.206 34 N C 1.241 176.727 175.510 -0.040 0.000 1.151 34 N CA 0.471 53.501 53.050 -0.034 0.000 0.878 34 N CB 0.773 39.240 38.487 -0.033 0.000 1.014 34 N HN 0.016 nan 8.380 nan 0.000 0.512 35 G N -0.609 108.162 108.800 -0.049 0.000 2.176 35 G HA2 -0.244 3.716 3.960 0.000 0.000 0.232 35 G HA3 -0.244 3.716 3.960 0.000 0.000 0.232 35 G C -0.777 174.076 174.900 -0.078 0.000 0.986 35 G CA -0.306 44.759 45.100 -0.058 0.000 0.643 35 G HN 0.383 nan 8.290 nan 0.000 0.522 36 N N 1.097 119.748 118.700 -0.082 0.000 2.405 36 N HA 0.572 5.312 4.740 0.000 0.000 0.299 36 N C 0.644 176.072 175.510 -0.137 0.000 1.075 36 N CA -0.494 52.495 53.050 -0.102 0.000 0.884 36 N CB 1.602 40.040 38.487 -0.081 0.000 1.194 36 N HN 0.506 nan 8.380 nan 0.000 0.491 37 I N -1.492 118.960 120.570 -0.197 0.000 2.581 37 I HA 0.349 4.519 4.170 0.000 0.000 0.288 37 I C 0.541 176.540 176.117 -0.197 0.000 1.047 37 I CA -0.187 60.960 61.300 -0.255 0.000 1.374 37 I CB 0.436 38.163 38.000 -0.455 0.000 1.423 37 I HN 0.347 nan 8.210 nan 0.000 0.549 38 D N 2.758 123.056 120.400 -0.170 0.000 2.363 38 D HA 0.078 4.718 4.640 0.000 0.000 0.240 38 D C -0.301 175.925 176.300 -0.124 0.000 1.236 38 D CA 0.240 54.166 54.000 -0.123 0.000 0.927 38 D CB 1.277 42.017 40.800 -0.100 0.000 1.150 38 D HN 0.765 nan 8.370 nan 0.000 0.458 39 T N 0.108 114.612 114.554 -0.083 0.000 2.936 39 T HA 0.112 4.462 4.350 0.000 0.000 0.282 39 T C -0.127 174.545 174.700 -0.046 0.000 1.003 39 T CA -0.264 61.800 62.100 -0.060 0.000 1.005 39 T CB 0.623 69.467 68.868 -0.040 0.000 1.097 39 T HN 0.416 nan 8.240 nan 0.000 0.532 40 E N 0.062 120.248 120.200 -0.023 0.000 3.065 40 E HA -0.171 4.179 4.350 0.000 0.000 0.277 40 E C -0.178 176.405 176.600 -0.028 0.000 1.008 40 E CA 0.491 56.882 56.400 -0.015 0.000 0.864 40 E CB -1.857 27.831 29.700 -0.020 0.000 1.439 40 E HN 0.582 nan 8.360 nan 0.000 0.445 41 L N 0.512 121.709 121.223 -0.043 0.000 2.439 41 L HA 0.105 4.445 4.340 0.000 0.000 0.269 41 L C 1.008 177.867 176.870 -0.018 0.000 1.179 41 L CA -0.557 54.252 54.840 -0.051 0.000 0.828 41 L CB 0.186 42.190 42.059 -0.092 0.000 1.106 41 L HN 0.024 nan 8.230 nan 0.000 0.467 42 L N 3.889 125.105 121.223 -0.011 0.000 2.401 42 L HA 0.112 4.452 4.340 0.000 0.000 0.283 42 L C 0.739 177.634 176.870 0.041 0.000 1.151 42 L CA 0.435 55.296 54.840 0.035 0.000 0.942 42 L CB 0.735 42.809 42.059 0.027 0.000 1.283 42 L HN 0.430 nan 8.230 nan 0.000 0.442 43 V N 3.998 123.949 119.914 0.062 0.000 2.427 43 V HA 0.176 4.296 4.120 0.000 0.000 0.248 43 V C 1.313 177.485 176.094 0.130 0.000 1.051 43 V CA 1.330 63.666 62.300 0.060 0.000 1.048 43 V CB -1.125 30.722 31.823 0.040 0.000 0.666 43 V HN 0.909 nan 8.190 nan 0.000 0.456 44 G N -1.734 107.173 108.800 0.178 0.000 2.466 44 G HA2 0.485 4.445 3.960 0.000 0.000 0.291 44 G HA3 0.485 4.445 3.960 0.000 0.000 0.291 44 G C -1.273 173.712 174.900 0.143 0.000 1.460 44 G CA -0.347 44.801 45.100 0.080 0.000 0.791 44 G HN -0.094 nan 8.290 nan 0.000 0.505 45 T N 1.181 115.701 114.554 -0.056 0.000 2.809 45 T HA 0.572 4.922 4.350 0.000 0.000 0.284 45 T C -0.102 174.620 174.700 0.037 0.000 0.992 45 T CA -0.273 61.832 62.100 0.009 0.000 0.957 45 T CB 1.077 69.951 68.868 0.010 0.000 0.942 45 T HN 0.413 nan 8.240 nan 0.000 0.439 46 L N 3.077 124.362 121.223 0.103 0.000 2.289 46 L HA 0.520 4.860 4.340 0.000 0.000 0.285 46 L C 0.289 177.218 176.870 0.098 0.000 1.049 46 L CA -0.513 54.466 54.840 0.231 0.000 0.804 46 L CB 1.304 43.582 42.059 0.366 0.000 1.195 46 L HN 0.580 nan 8.230 nan 0.000 0.428 47 T N 4.352 118.977 114.554 0.118 0.000 2.864 47 T HA 0.383 4.733 4.350 0.000 0.000 0.310 47 T C -0.559 174.217 174.700 0.126 0.000 1.040 47 T CA -0.366 61.763 62.100 0.048 0.000 0.977 47 T CB 1.063 69.934 68.868 0.006 0.000 0.976 47 T HN 0.193 nan 8.240 nan 0.000 0.459 48 L N 3.895 125.226 121.223 0.179 0.000 2.292 48 L HA 0.823 5.163 4.340 0.000 0.000 0.284 48 L C 0.348 177.343 176.870 0.208 0.000 1.065 48 L CA 0.463 55.459 54.840 0.260 0.000 0.806 48 L CB 0.506 42.816 42.059 0.420 0.000 1.175 48 L HN 0.718 nan 8.230 nan 0.000 0.431 49 G N 1.425 110.283 108.800 0.098 0.000 2.866 49 G HA2 0.552 4.512 3.960 0.000 0.000 0.289 49 G HA3 0.552 4.512 3.960 0.000 0.000 0.289 49 G C 0.227 175.019 174.900 -0.179 0.000 1.396 49 G CA -0.200 44.812 45.100 -0.147 0.000 0.848 49 G HN 1.258 nan 8.290 nan 0.000 0.515 50 G N -1.263 107.356 108.800 -0.303 0.000 2.498 50 G HA2 -0.167 3.793 3.960 0.000 0.000 0.229 50 G HA3 -0.167 3.793 3.960 0.000 0.000 0.229 50 G C 0.761 175.556 174.900 -0.175 0.000 1.156 50 G CA 1.150 46.143 45.100 -0.178 0.000 0.680 50 G HN 2.064 nan 8.290 nan 0.000 0.512 51 Y N 1.323 121.629 120.300 0.009 0.000 2.757 51 Y HA 0.518 5.068 4.550 -0.000 0.000 0.344 51 Y C 0.799 176.704 175.900 0.008 0.000 1.263 51 Y CA -0.358 57.748 58.100 0.009 0.000 1.493 51 Y CB 0.430 38.900 38.460 0.017 0.000 1.342 51 Y HN 0.456 nan 8.280 nan 0.000 0.627 52 K N 1.542 122.085 120.400 0.238 0.000 2.270 52 K HA 0.146 4.466 4.320 0.000 0.000 0.276 52 K C -0.475 176.266 176.600 0.235 0.000 1.023 52 K CA -0.344 56.035 56.287 0.153 0.000 0.955 52 K CB 0.449 33.006 32.500 0.095 0.000 0.975 52 K HN 0.887 nan 8.250 nan 0.000 0.471 53 T N 2.627 117.273 114.554 0.153 0.000 2.866 53 T HA 0.163 4.513 4.350 0.000 0.000 0.293 53 T C 0.992 175.758 174.700 0.111 0.000 1.005 53 T CA 1.083 63.273 62.100 0.151 0.000 1.162 53 T CB 0.427 69.344 68.868 0.082 0.000 0.968 53 T HN 0.911 nan 8.240 nan 0.000 0.530 54 G N 2.971 111.830 108.800 0.099 0.000 2.336 54 G HA2 -0.198 3.762 3.960 0.000 0.000 0.194 54 G HA3 -0.198 3.762 3.960 0.000 0.000 0.194 54 G C 0.364 175.271 174.900 0.012 0.000 0.999 54 G CA -0.289 44.839 45.100 0.048 0.000 0.669 54 G HN 0.790 nan 8.290 nan 0.000 0.482 55 T N 2.886 117.438 114.554 -0.004 0.000 2.905 55 T HA 0.430 4.780 4.350 0.000 0.000 0.299 55 T C 0.967 175.578 174.700 -0.149 0.000 1.024 55 T CA 1.274 63.302 62.100 -0.121 0.000 1.151 55 T CB 0.858 69.525 68.868 -0.336 0.000 0.987 55 T HN 0.968 nan 8.240 nan 0.000 0.535 56 T N -0.493 114.001 114.554 -0.100 0.000 2.944 56 T HA 0.415 4.765 4.350 0.000 0.000 0.284 56 T C 1.652 176.324 174.700 -0.047 0.000 1.010 56 T CA -0.427 61.639 62.100 -0.058 0.000 1.025 56 T CB 1.447 70.301 68.868 -0.024 0.000 1.079 56 T HN 0.464 nan 8.240 nan 0.000 0.516 57 S N 0.412 116.116 115.700 0.007 0.000 2.383 57 S HA -0.143 4.327 4.470 0.000 0.000 0.227 57 S C 2.019 176.630 174.600 0.017 0.000 1.026 57 S CA 1.268 59.500 58.200 0.054 0.000 0.981 57 S CB -1.558 61.704 63.200 0.103 0.000 0.818 57 S HN 1.008 nan 8.310 nan 0.000 0.472 58 T N 0.582 115.137 114.554 0.002 0.000 3.072 58 T HA 0.032 4.382 4.350 0.000 0.000 0.266 58 T C 1.752 176.438 174.700 -0.024 0.000 1.127 58 T CA 0.981 63.075 62.100 -0.010 0.000 1.107 58 T CB -0.635 68.228 68.868 -0.008 0.000 0.910 58 T HN 0.613 nan 8.240 nan 0.000 0.513 59 S N 0.107 115.788 115.700 -0.032 0.000 2.593 59 S HA 0.298 4.768 4.470 0.000 0.000 0.217 59 S C 0.373 174.936 174.600 -0.062 0.000 0.966 59 S CA -0.625 57.548 58.200 -0.045 0.000 0.914 59 S CB -0.237 62.935 63.200 -0.048 0.000 0.776 59 S HN 0.322 nan 8.310 nan 0.000 0.523 60 V N 2.878 122.756 119.914 -0.060 0.000 2.417 60 V HA 0.584 4.704 4.120 0.000 0.000 0.291 60 V C -0.655 175.387 176.094 -0.086 0.000 1.024 60 V CA -0.796 61.446 62.300 -0.097 0.000 0.861 60 V CB 1.374 33.160 31.823 -0.060 0.000 0.985 60 V HN 0.447 nan 8.190 nan 0.000 0.436 61 N N 3.747 122.359 118.700 -0.147 0.000 2.480 61 N HA 0.467 5.207 4.740 0.000 0.000 0.289 61 N C -1.479 173.954 175.510 -0.129 0.000 1.073 61 N CA -0.452 52.554 53.050 -0.072 0.000 0.885 61 N CB 1.105 39.554 38.487 -0.062 0.000 1.421 61 N HN 0.334 nan 8.380 nan 0.000 0.503 62 F N 1.719 121.595 119.950 -0.123 0.000 2.411 62 F HA 0.390 4.917 4.527 0.000 0.000 0.355 62 F C 1.109 176.851 175.800 -0.096 0.000 1.117 62 F CA -0.271 57.664 58.000 -0.109 0.000 1.139 62 F CB 1.220 40.146 39.000 -0.123 0.000 1.120 62 F HN 0.306 nan 8.300 nan 0.000 0.493 63 T N -0.238 114.342 114.554 0.044 0.000 2.924 63 T HA 0.796 5.146 4.350 0.000 0.000 0.291 63 T C -1.112 173.575 174.700 -0.021 0.000 1.045 63 T CA -0.866 61.236 62.100 0.002 0.000 1.015 63 T CB 2.525 71.377 68.868 -0.027 0.000 1.103 63 T HN 0.467 nan 8.240 nan 0.000 0.496 64 D N -0.083 120.293 120.400 -0.041 0.000 2.610 64 D HA 0.583 5.223 4.640 0.000 0.000 0.271 64 D C 1.179 177.442 176.300 -0.063 0.000 1.174 64 D CA -0.620 53.337 54.000 -0.072 0.000 0.949 64 D CB 0.955 41.682 40.800 -0.123 0.000 1.430 64 D HN 0.652 nan 8.370 nan 0.000 0.467 65 A N 0.272 123.049 122.820 -0.072 0.000 1.902 65 A HA 0.106 4.426 4.320 0.000 0.000 0.217 65 A C 2.119 179.676 177.584 -0.046 0.000 1.181 65 A CA 2.688 54.691 52.037 -0.056 0.000 0.623 65 A CB -1.324 17.640 19.000 -0.059 0.000 0.818 65 A HN 0.786 nan 8.150 nan 0.000 0.443 66 A N -1.336 121.452 122.820 -0.054 0.000 1.940 66 A HA 0.238 4.558 4.320 0.000 0.000 0.219 66 A C 2.216 179.790 177.584 -0.016 0.000 1.176 66 A CA 1.845 53.862 52.037 -0.034 0.000 0.631 66 A CB -1.370 17.606 19.000 -0.039 0.000 0.814 66 A HN 2.040 nan 8.150 nan 0.000 0.446 67 G N -0.494 108.295 108.800 -0.019 0.000 2.249 67 G HA2 -0.271 3.689 3.960 0.000 0.000 0.273 67 G HA3 -0.271 3.689 3.960 0.000 0.000 0.273 67 G C -0.130 174.777 174.900 0.012 0.000 1.036 67 G CA 0.558 45.654 45.100 -0.008 0.000 0.824 67 G HN 0.633 nan 8.290 nan 0.000 0.504 68 D N 0.730 121.152 120.400 0.036 0.000 2.339 68 D HA 0.409 5.049 4.640 0.000 0.000 0.256 68 D C -1.898 174.438 176.300 0.061 0.000 1.214 68 D CA -1.654 52.399 54.000 0.087 0.000 0.877 68 D CB 0.847 41.744 40.800 0.162 0.000 1.111 68 D HN 0.128 nan 8.370 nan 0.000 0.478 69 P HA 0.030 nan 4.420 nan 0.000 0.263 69 P C 0.305 177.464 177.300 -0.234 0.000 1.195 69 P CA 0.438 63.501 63.100 -0.063 0.000 0.762 69 P CB 0.361 32.038 31.700 -0.038 0.000 0.799 70 M N -0.497 118.918 119.600 -0.307 0.000 2.949 70 M HA -0.266 4.214 4.480 0.000 0.000 0.194 70 M C -0.746 175.095 176.300 -0.765 0.000 0.618 70 M CA 1.510 56.465 55.300 -0.575 0.000 0.742 70 M CB -1.923 30.195 32.600 -0.803 0.000 2.662 70 M HN 0.323 nan 8.290 nan 0.000 0.291 71 Y N 0.138 120.437 120.300 -0.002 0.000 2.512 71 Y HA 0.766 5.316 4.550 0.000 0.000 0.348 71 Y C -0.107 175.787 175.900 -0.010 0.000 0.990 71 Y CA -1.197 56.907 58.100 0.006 0.000 1.033 71 Y CB 1.334 39.808 38.460 0.022 0.000 1.259 71 Y HN -0.034 nan 8.280 nan 0.000 0.461 72 L N 2.706 124.027 121.223 0.163 0.000 2.296 72 L HA 0.535 4.875 4.340 0.000 0.000 0.286 72 L C -0.578 176.303 176.870 0.019 0.000 1.023 72 L CA -0.496 54.363 54.840 0.031 0.000 0.812 72 L CB 1.655 43.725 42.059 0.017 0.000 1.223 72 L HN 0.697 nan 8.230 nan 0.000 0.421 73 T N 2.688 117.165 114.554 -0.129 0.000 2.795 73 T HA 0.529 4.879 4.350 0.000 0.000 0.282 73 T C -0.540 173.929 174.700 -0.385 0.000 0.980 73 T CA -0.283 61.728 62.100 -0.148 0.000 1.012 73 T CB 0.717 69.537 68.868 -0.081 0.000 0.936 73 T HN 0.061 nan 8.240 nan 0.000 0.457 74 F N 1.734 121.419 119.950 -0.443 0.000 2.436 74 F HA 0.513 5.040 4.527 0.000 0.000 0.340 74 F C 0.971 176.663 175.800 -0.181 0.000 1.113 74 F CA -0.669 57.075 58.000 -0.427 0.000 1.022 74 F CB 1.757 40.231 39.000 -0.877 0.000 1.128 74 F HN 0.403 nan 8.300 nan 0.000 0.466 75 T N 1.348 115.966 114.554 0.107 0.000 2.885 75 T HA 0.428 4.778 4.350 0.000 0.000 0.285 75 T C -0.346 174.335 174.700 -0.032 0.000 1.019 75 T CA -0.967 61.192 62.100 0.099 0.000 1.010 75 T CB 1.452 70.314 68.868 -0.009 0.000 1.022 75 T HN 0.596 nan 8.240 nan 0.000 0.466 76 S N 2.142 117.683 115.700 -0.264 0.000 2.585 76 S HA 0.176 4.646 4.470 0.000 0.000 0.273 76 S C 0.431 174.871 174.600 -0.267 0.000 1.339 76 S CA -0.653 57.182 58.200 -0.608 0.000 1.028 76 S CB 0.667 63.507 63.200 -0.600 0.000 0.906 76 S HN 0.728 nan 8.310 nan 0.000 0.528 77 Q N 0.336 120.004 119.800 -0.220 0.000 2.201 77 Q HA 0.105 4.445 4.340 0.000 0.000 0.217 77 Q C -0.249 175.693 176.000 -0.096 0.000 0.860 77 Q CA -0.033 55.701 55.803 -0.115 0.000 0.984 77 Q CB 0.063 28.761 28.738 -0.066 0.000 1.095 77 Q HN 0.894 nan 8.270 nan 0.000 0.477 78 D N -1.507 118.821 120.400 -0.121 0.000 2.349 78 D HA 0.092 4.732 4.640 0.000 0.000 0.214 78 D C 1.218 177.461 176.300 -0.094 0.000 1.063 78 D CA 0.529 54.477 54.000 -0.087 0.000 0.847 78 D CB 0.296 41.053 40.800 -0.071 0.000 0.933 78 D HN 0.202 nan 8.370 nan 0.000 0.513 79 G N 0.804 109.538 108.800 -0.109 0.000 2.179 79 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 79 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 79 G C 0.903 175.723 174.900 -0.133 0.000 0.977 79 G CA 0.268 45.308 45.100 -0.099 0.000 0.641 79 G HN 0.376 nan 8.290 nan 0.000 0.533 80 N N 0.756 119.326 118.700 -0.218 0.000 2.336 80 N HA 0.054 4.794 4.740 0.000 0.000 0.189 80 N C 0.869 176.155 175.510 -0.374 0.000 1.113 80 N CA 0.626 53.483 53.050 -0.323 0.000 0.858 80 N CB -0.202 37.995 38.487 -0.484 0.000 0.970 80 N HN 0.764 nan 8.380 nan 0.000 0.471 81 N N 0.771 119.321 118.700 -0.251 0.000 2.738 81 N HA -0.209 4.531 4.740 0.000 0.000 0.249 81 N C -1.154 174.336 175.510 -0.033 0.000 1.047 81 N CA 0.184 53.159 53.050 -0.124 0.000 0.707 81 N CB -1.169 37.278 38.487 -0.067 0.000 0.937 81 N HN 0.484 nan 8.380 nan 0.000 0.545 82 H N 0.680 119.794 119.070 0.074 0.000 2.610 82 H HA 0.315 4.871 4.556 -0.000 0.000 0.336 82 H C 0.000 175.509 175.328 0.301 0.000 1.087 82 H CA 0.043 56.208 56.048 0.194 0.000 1.405 82 H CB 0.945 30.873 29.762 0.277 0.000 1.460 82 H HN 0.262 nan 8.280 nan 0.000 0.538 83 Q N 2.309 122.353 119.800 0.407 0.000 2.421 83 Q HA 0.406 4.746 4.340 0.000 0.000 0.280 83 Q C -1.457 174.724 176.000 0.303 0.000 1.085 83 Q CA -1.047 54.938 55.803 0.305 0.000 0.807 83 Q CB 2.943 31.766 28.738 0.142 0.000 1.405 83 Q HN 0.570 nan 8.270 nan 0.000 0.419 84 F N -1.993 118.045 119.950 0.147 0.000 2.608 84 F HA 0.706 5.233 4.527 0.000 0.000 0.309 84 F C -0.630 175.235 175.800 0.108 0.000 1.103 84 F CA -0.924 57.104 58.000 0.046 0.000 0.954 84 F CB 1.202 40.157 39.000 -0.074 0.000 1.267 84 F HN 0.432 nan 8.300 nan 0.000 0.444 85 T N -0.327 114.348 114.554 0.202 0.000 2.934 85 T HA 0.835 5.185 4.350 0.000 0.000 0.283 85 T C -0.223 174.633 174.700 0.261 0.000 1.005 85 T CA -0.094 62.086 62.100 0.134 0.000 1.041 85 T CB 1.688 70.517 68.868 -0.065 0.000 1.042 85 T HN 1.110 nan 8.240 nan 0.000 0.505 86 T N -1.589 113.137 114.554 0.288 0.000 2.841 86 T HA 0.738 5.088 4.350 0.000 0.000 0.296 86 T C -1.129 173.748 174.700 0.295 0.000 1.166 86 T CA -1.223 61.053 62.100 0.292 0.000 1.007 86 T CB 1.907 70.979 68.868 0.340 0.000 1.253 86 T HN 1.026 nan 8.240 nan 0.000 0.511 87 K N -0.058 120.477 120.400 0.224 0.000 2.400 87 K HA 0.813 5.133 4.320 0.000 0.000 0.246 87 K C -1.547 175.089 176.600 0.061 0.000 0.995 87 K CA -1.158 55.223 56.287 0.157 0.000 0.840 87 K CB 2.234 34.837 32.500 0.171 0.000 1.293 87 K HN 0.378 nan 8.250 nan 0.000 0.445 88 V N 2.370 122.252 119.914 -0.053 0.000 2.376 88 V HA 0.388 4.508 4.120 0.000 0.000 0.287 88 V C -0.710 175.342 176.094 -0.070 0.000 1.015 88 V CA -0.637 61.572 62.300 -0.152 0.000 0.834 88 V CB 0.498 32.000 31.823 -0.534 0.000 1.001 88 V HN 0.796 nan 8.190 nan 0.000 0.428 89 I N 2.286 122.928 120.570 0.120 0.000 3.264 89 I HA 1.127 5.297 4.170 0.000 0.000 0.315 89 I C 0.210 176.605 176.117 0.464 0.000 1.154 89 I CA -0.714 60.724 61.300 0.230 0.000 0.962 89 I CB 1.856 39.966 38.000 0.184 0.000 1.265 89 I HN 0.622 nan 8.210 nan 0.000 0.463 90 G N 0.711 109.774 108.800 0.440 0.000 2.731 90 G HA2 0.664 4.624 3.960 0.000 0.000 0.309 90 G HA3 0.664 4.624 3.960 0.000 0.000 0.309 90 G C -1.723 173.354 174.900 0.294 0.000 1.273 90 G CA -0.834 44.523 45.100 0.430 0.000 0.798 90 G HN 0.515 nan 8.290 nan 0.000 0.509 91 K N 0.747 121.276 120.400 0.215 0.000 2.375 91 K HA 0.470 4.790 4.320 0.000 0.000 0.249 91 K C -0.929 175.728 176.600 0.094 0.000 0.942 91 K CA -0.621 55.760 56.287 0.156 0.000 0.806 91 K CB 2.414 34.996 32.500 0.137 0.000 1.227 91 K HN 0.823 nan 8.250 nan 0.000 0.430 92 D N -0.793 119.662 120.400 0.092 0.000 2.564 92 D HA 0.135 4.775 4.640 0.000 0.000 0.273 92 D C 0.934 177.229 176.300 -0.007 0.000 1.192 92 D CA -0.325 53.708 54.000 0.053 0.000 1.080 92 D CB 0.218 41.074 40.800 0.093 0.000 1.160 92 D HN 0.338 nan 8.370 nan 0.000 0.607 93 S N 0.034 115.717 115.700 -0.028 0.000 2.359 93 S HA -0.305 4.165 4.470 0.000 0.000 0.222 93 S C 1.699 176.214 174.600 -0.142 0.000 1.038 93 S CA 1.372 59.534 58.200 -0.063 0.000 1.051 93 S CB -0.543 62.627 63.200 -0.050 0.000 0.944 93 S HN 0.495 nan 8.310 nan 0.000 0.433 94 R N 1.983 122.326 120.500 -0.261 0.000 2.346 94 R HA 0.085 4.425 4.340 0.000 0.000 0.208 94 R C 0.091 176.048 176.300 -0.573 0.000 1.052 94 R CA 0.812 56.608 56.100 -0.506 0.000 1.116 94 R CB -1.858 27.926 30.300 -0.861 0.000 1.003 94 R HN 0.591 nan 8.270 nan 0.000 0.482 95 D N -1.797 118.450 120.400 -0.255 0.000 2.772 95 D HA -0.251 4.389 4.640 0.000 0.000 0.233 95 D C -1.051 175.278 176.300 0.048 0.000 1.143 95 D CA 0.743 54.688 54.000 -0.091 0.000 0.700 95 D CB -1.437 39.320 40.800 -0.072 0.000 1.076 95 D HN 0.377 nan 8.370 nan 0.000 0.430 96 F N 0.308 120.279 119.950 0.036 0.000 2.377 96 F HA 0.296 4.823 4.527 -0.000 0.000 0.328 96 F C 1.367 177.199 175.800 0.053 0.000 1.094 96 F CA -1.356 56.666 58.000 0.037 0.000 1.093 96 F CB 0.768 39.788 39.000 0.034 0.000 1.214 96 F HN -0.161 nan 8.300 nan 0.000 0.518 97 D N 3.506 124.057 120.400 0.252 0.000 2.390 97 D HA 0.271 4.911 4.640 0.000 0.000 0.249 97 D C -0.086 176.313 176.300 0.164 0.000 1.144 97 D CA 0.532 54.636 54.000 0.172 0.000 0.880 97 D CB 1.092 41.960 40.800 0.113 0.000 1.182 97 D HN 0.378 nan 8.370 nan 0.000 0.451 98 I N -1.739 118.941 120.570 0.183 0.000 3.145 98 I HA 0.705 4.875 4.170 0.000 0.000 0.313 98 I C -0.678 175.557 176.117 0.197 0.000 1.122 98 I CA -0.948 60.458 61.300 0.176 0.000 0.987 98 I CB 2.454 40.571 38.000 0.195 0.000 1.236 98 I HN 0.284 nan 8.210 nan 0.000 0.453 99 S N 1.336 117.130 115.700 0.156 0.000 2.542 99 S HA 0.659 5.129 4.470 0.000 0.000 0.276 99 S C -3.183 171.419 174.600 0.002 0.000 1.148 99 S CA -0.930 57.318 58.200 0.081 0.000 0.886 99 S CB 1.883 65.092 63.200 0.015 0.000 1.109 99 S HN 0.726 nan 8.310 nan 0.000 0.458 100 P HA 0.385 nan 4.420 nan 0.000 0.278 100 P C -0.954 176.298 177.300 -0.081 0.000 1.258 100 P CA -0.639 62.377 63.100 -0.140 0.000 0.811 100 P CB 0.705 32.199 31.700 -0.343 0.000 1.063 101 K N 0.071 120.454 120.400 -0.028 0.000 2.355 101 K HA 0.328 4.648 4.320 0.000 0.000 0.270 101 K C -0.455 176.150 176.600 0.008 0.000 1.003 101 K CA -0.261 56.009 56.287 -0.027 0.000 0.957 101 K CB 0.315 32.800 32.500 -0.025 0.000 0.939 101 K HN 0.204 nan 8.250 nan 0.000 0.482 102 V N 4.020 123.911 119.914 -0.039 0.000 2.482 102 V HA 0.094 4.214 4.120 0.000 0.000 0.295 102 V C -0.220 175.849 176.094 -0.042 0.000 1.026 102 V CA -0.863 61.422 62.300 -0.025 0.000 0.856 102 V CB 1.205 32.964 31.823 -0.106 0.000 1.001 102 V HN 0.874 nan 8.190 nan 0.000 0.424 103 N N 4.181 122.875 118.700 -0.010 0.000 2.721 103 N HA -0.225 4.515 4.740 0.000 0.000 0.249 103 N C 1.177 176.667 175.510 -0.033 0.000 1.072 103 N CA 1.604 54.641 53.050 -0.022 0.000 0.710 103 N CB -0.861 37.613 38.487 -0.023 0.000 0.993 103 N HN 1.510 nan 8.380 nan 0.000 0.547 104 G N -1.651 107.130 108.800 -0.032 0.000 2.217 104 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 104 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 104 G C -0.309 174.565 174.900 -0.042 0.000 0.990 104 G CA 0.567 45.646 45.100 -0.035 0.000 0.627 104 G HN 0.425 nan 8.290 nan 0.000 0.522 105 E N 0.524 120.688 120.200 -0.060 0.000 2.317 105 E HA 0.375 4.725 4.350 0.000 0.000 0.270 105 E C -0.838 175.709 176.600 -0.089 0.000 0.885 105 E CA -0.884 55.474 56.400 -0.071 0.000 0.760 105 E CB 1.115 30.767 29.700 -0.081 0.000 1.227 105 E HN 0.253 nan 8.360 nan 0.000 0.434 106 N N 1.877 120.535 118.700 -0.070 0.000 2.472 106 N HA 0.076 4.816 4.740 0.000 0.000 0.277 106 N C 0.823 176.283 175.510 -0.084 0.000 1.081 106 N CA -0.236 52.773 53.050 -0.067 0.000 0.973 106 N CB 1.742 40.209 38.487 -0.034 0.000 1.105 106 N HN 0.323 nan 8.380 nan 0.000 0.470 107 L N 3.093 124.257 121.223 -0.097 0.000 2.209 107 L HA 0.241 4.581 4.340 0.000 0.000 0.207 107 L C 0.309 177.158 176.870 -0.035 0.000 1.094 107 L CA 1.066 55.847 54.840 -0.098 0.000 0.790 107 L CB 0.365 42.352 42.059 -0.120 0.000 0.932 107 L HN 0.377 nan 8.230 nan 0.000 0.447 108 V N -0.581 119.326 119.914 -0.012 0.000 3.120 108 V HA 0.744 4.864 4.120 0.000 0.000 0.303 108 V C -0.379 175.727 176.094 0.021 0.000 1.238 108 V CA 0.012 62.317 62.300 0.008 0.000 1.008 108 V CB 1.267 33.106 31.823 0.027 0.000 1.064 108 V HN 0.695 nan 8.190 nan 0.000 0.434 109 G N 4.028 112.835 108.800 0.011 0.000 2.781 109 G HA2 -0.075 3.885 3.960 0.000 0.000 0.683 109 G HA3 -0.075 3.885 3.960 0.000 0.000 0.683 109 G C -0.910 174.001 174.900 0.018 0.000 1.390 109 G CA -0.009 45.102 45.100 0.019 0.000 0.850 109 G HN 0.972 nan 8.290 nan 0.000 0.557 110 D N 0.427 120.842 120.400 0.025 0.000 2.388 110 D HA 0.425 5.065 4.640 0.000 0.000 0.254 110 D C 0.079 176.404 176.300 0.041 0.000 1.111 110 D CA -0.384 53.630 54.000 0.025 0.000 0.993 110 D CB 0.621 41.434 40.800 0.022 0.000 1.118 110 D HN 0.409 nan 8.370 nan 0.000 0.502 111 D N 0.287 120.706 120.400 0.032 0.000 2.424 111 D HA 0.239 4.879 4.640 0.000 0.000 0.244 111 D C 0.403 176.730 176.300 0.045 0.000 1.134 111 D CA 0.023 54.044 54.000 0.034 0.000 0.881 111 D CB 1.184 41.996 40.800 0.020 0.000 1.191 111 D HN 0.140 nan 8.370 nan 0.000 0.445 112 V N -1.529 118.417 119.914 0.052 0.000 3.182 112 V HA 0.579 4.699 4.120 0.000 0.000 0.308 112 V C -0.368 175.749 176.094 0.038 0.000 1.240 112 V CA -1.067 61.266 62.300 0.055 0.000 1.063 112 V CB 1.638 33.508 31.823 0.079 0.000 1.076 112 V HN 0.208 nan 8.190 nan 0.000 0.446 113 V N 2.223 122.156 119.914 0.033 0.000 2.509 113 V HA 0.381 4.501 4.120 0.000 0.000 0.284 113 V C 0.409 176.514 176.094 0.017 0.000 1.047 113 V CA -0.407 61.903 62.300 0.017 0.000 0.952 113 V CB 1.128 32.966 31.823 0.025 0.000 0.988 113 V HN 0.729 nan 8.190 nan 0.000 0.469 114 L N 3.708 124.918 121.223 -0.022 0.000 2.467 114 L HA 0.376 4.716 4.340 0.000 0.000 0.270 114 L C 1.074 177.985 176.870 0.069 0.000 1.205 114 L CA -0.133 54.694 54.840 -0.021 0.000 0.828 114 L CB 0.403 42.331 42.059 -0.219 0.000 1.101 114 L HN 0.805 nan 8.230 nan 0.000 0.479 115 A N 1.996 124.861 122.820 0.075 0.000 2.555 115 A HA 0.133 4.453 4.320 0.000 0.000 0.233 115 A C 0.399 178.081 177.584 0.163 0.000 1.060 115 A CA -0.107 51.980 52.037 0.083 0.000 0.759 115 A CB -0.235 18.785 19.000 0.033 0.000 0.995 115 A HN 0.724 nan 8.150 nan 0.000 0.506 116 T N 1.592 116.204 114.554 0.096 0.000 2.916 116 T HA 0.455 4.805 4.350 0.000 0.000 0.303 116 T C 1.625 176.326 174.700 0.002 0.000 1.025 116 T CA 1.132 63.278 62.100 0.077 0.000 1.142 116 T CB 0.719 69.608 68.868 0.035 0.000 0.947 116 T HN 2.053 nan 8.240 nan 0.000 0.544 117 G N 3.134 111.877 108.800 -0.096 0.000 4.526 117 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 117 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 117 G C 0.269 174.954 174.900 -0.357 0.000 1.428 117 G CA 0.458 45.434 45.100 -0.207 0.000 0.928 117 G HN 1.681 nan 8.290 nan 0.000 0.639 118 S N -0.801 114.799 115.700 -0.167 0.000 2.570 118 S HA 0.713 5.183 4.470 0.000 0.000 0.270 118 S C -1.257 173.369 174.600 0.043 0.000 1.149 118 S CA 0.380 58.519 58.200 -0.100 0.000 0.837 118 S CB 2.509 65.654 63.200 -0.091 0.000 1.124 118 S HN 1.454 nan 8.310 nan 0.000 0.465 119 Q N 0.821 120.654 119.800 0.056 0.000 2.304 119 Q HA 0.523 4.863 4.340 0.000 0.000 0.270 119 Q C -2.079 173.679 176.000 -0.403 0.000 1.035 119 Q CA -0.193 55.508 55.803 -0.170 0.000 0.781 119 Q CB 1.702 30.312 28.738 -0.212 0.000 1.261 119 Q HN 0.697 nan 8.270 nan 0.000 0.444 120 D N 3.417 123.538 120.400 -0.464 0.000 2.210 120 D HA 0.409 5.049 4.640 0.000 0.000 0.249 120 D C -0.797 174.987 176.300 -0.859 0.000 1.062 120 D CA 0.328 54.002 54.000 -0.544 0.000 0.891 120 D CB 0.661 41.196 40.800 -0.443 0.000 1.186 120 D HN 0.447 nan 8.370 nan 0.000 0.432 121 F N 0.768 120.425 119.950 -0.489 0.000 2.576 121 F HA 0.476 5.003 4.527 -0.000 0.000 0.313 121 F C -0.451 174.969 175.800 -0.633 0.000 1.078 121 F CA -1.111 56.633 58.000 -0.426 0.000 0.921 121 F CB 1.547 40.452 39.000 -0.159 0.000 1.232 121 F HN 0.100 nan 8.300 nan 0.000 0.459 122 F N 1.587 121.675 119.950 0.230 0.000 2.482 122 F HA 0.575 5.102 4.527 0.000 0.000 0.331 122 F C -0.444 175.419 175.800 0.105 0.000 1.115 122 F CA -1.285 56.800 58.000 0.142 0.000 0.955 122 F CB 1.463 40.521 39.000 0.096 0.000 1.136 122 F HN -0.049 nan 8.300 nan 0.000 0.452 123 V N 4.825 124.901 119.914 0.269 0.000 2.368 123 V HA 0.411 4.531 4.120 0.000 0.000 0.266 123 V C 0.057 176.267 176.094 0.194 0.000 1.045 123 V CA -0.599 61.820 62.300 0.198 0.000 0.899 123 V CB 0.420 32.387 31.823 0.241 0.000 1.006 123 V HN 0.596 nan 8.190 nan 0.000 0.470 124 R N 2.953 123.550 120.500 0.162 0.000 2.514 124 R HA 0.479 4.819 4.340 0.000 0.000 0.301 124 R C 0.208 176.576 176.300 0.113 0.000 0.962 124 R CA -0.391 55.780 56.100 0.119 0.000 0.882 124 R CB 2.116 32.477 30.300 0.103 0.000 1.143 124 R HN 0.784 nan 8.270 nan 0.000 0.452 125 S N 2.270 118.009 115.700 0.065 0.000 2.572 125 S HA 0.199 4.669 4.470 0.000 0.000 0.279 125 S C 1.123 175.758 174.600 0.059 0.000 1.341 125 S CA -0.495 57.744 58.200 0.064 0.000 1.043 125 S CB 0.694 63.852 63.200 -0.069 0.000 0.887 125 S HN 0.461 nan 8.310 nan 0.000 0.516 126 I N 1.577 122.195 120.570 0.080 0.000 3.341 126 I HA 0.469 4.639 4.170 0.000 0.000 0.243 126 I C 1.491 177.605 176.117 -0.006 0.000 1.094 126 I CA 1.300 62.620 61.300 0.032 0.000 1.507 126 I CB -1.012 36.983 38.000 -0.008 0.000 1.441 126 I HN 0.987 nan 8.210 nan 0.000 0.465 127 G N 0.433 109.241 108.800 0.013 0.000 2.367 127 G HA2 0.301 4.261 3.960 0.000 0.000 0.272 127 G HA3 0.301 4.261 3.960 0.000 0.000 0.272 127 G C -1.479 173.448 174.900 0.045 0.000 1.271 127 G CA 0.183 45.276 45.100 -0.012 0.000 0.893 127 G HN 0.384 nan 8.290 nan 0.000 0.485 128 S N -0.950 114.765 115.700 0.024 0.000 2.614 128 S HA 0.568 5.038 4.470 0.000 0.000 0.275 128 S C 0.357 174.967 174.600 0.017 0.000 1.161 128 S CA -0.090 58.142 58.200 0.054 0.000 0.969 128 S CB 2.283 65.554 63.200 0.119 0.000 1.059 128 S HN 0.919 nan 8.310 nan 0.000 0.482 129 K N 2.713 123.117 120.400 0.006 0.000 2.211 129 K HA -0.002 4.318 4.320 0.000 0.000 0.204 129 K C 1.783 178.393 176.600 0.016 0.000 1.047 129 K CA 1.961 58.248 56.287 -0.000 0.000 0.935 129 K CB -0.762 31.735 32.500 -0.005 0.000 0.728 129 K HN 0.837 nan 8.250 nan 0.000 0.452 130 G N -0.859 107.963 108.800 0.037 0.000 2.426 130 G HA2 0.260 4.220 3.960 0.000 0.000 0.214 130 G HA3 0.260 4.220 3.960 0.000 0.000 0.214 130 G C 0.666 175.581 174.900 0.026 0.000 1.156 130 G CA 0.357 45.484 45.100 0.045 0.000 0.802 130 G HN 0.657 nan 8.290 nan 0.000 0.534 131 G N 0.249 109.059 108.800 0.016 0.000 2.693 131 G HA2 -0.187 3.773 3.960 0.000 0.000 0.226 131 G HA3 -0.187 3.773 3.960 0.000 0.000 0.226 131 G C 0.129 175.007 174.900 -0.036 0.000 1.354 131 G CA -0.068 45.024 45.100 -0.014 0.000 0.873 131 G HN 0.904 nan 8.290 nan 0.000 0.562 132 K N -1.024 119.343 120.400 -0.055 0.000 3.777 132 K HA -0.186 4.134 4.320 0.000 0.000 0.276 132 K C 0.462 176.962 176.600 -0.167 0.000 0.877 132 K CA 0.714 56.950 56.287 -0.085 0.000 0.724 132 K CB -1.381 31.082 32.500 -0.062 0.000 1.589 132 K HN 0.556 nan 8.250 nan 0.000 0.444 133 L N 1.345 122.484 121.223 -0.139 0.000 2.319 133 L HA 0.283 4.623 4.340 0.000 0.000 0.280 133 L C 0.961 177.768 176.870 -0.105 0.000 1.099 133 L CA -0.355 54.399 54.840 -0.143 0.000 0.828 133 L CB 1.018 43.014 42.059 -0.104 0.000 1.150 133 L HN 0.423 nan 8.230 nan 0.000 0.442 134 A N 3.478 126.222 122.820 -0.126 0.000 2.340 134 A HA 0.683 5.003 4.320 0.000 0.000 0.268 134 A C 0.375 178.077 177.584 0.198 0.000 1.100 134 A CA -0.295 51.764 52.037 0.037 0.000 0.803 134 A CB 0.768 19.833 19.000 0.109 0.000 1.043 134 A HN 0.805 nan 8.150 nan 0.000 0.488 135 A N 0.605 123.507 122.820 0.138 0.000 2.448 135 A HA 0.636 4.956 4.320 0.000 0.000 0.239 135 A C 0.943 178.648 177.584 0.202 0.000 1.080 135 A CA 0.771 52.905 52.037 0.162 0.000 0.779 135 A CB -0.175 18.878 19.000 0.088 0.000 1.026 135 A HN 2.754 nan 8.150 nan 0.000 0.499 136 G N 0.063 108.994 108.800 0.219 0.000 2.357 136 G HA2 0.270 4.230 3.960 0.000 0.000 0.289 136 G HA3 0.270 4.230 3.960 0.000 0.000 0.289 136 G C -1.166 173.843 174.900 0.182 0.000 1.302 136 G CA -0.777 44.406 45.100 0.138 0.000 0.936 136 G HN 0.738 nan 8.290 nan 0.000 0.513 137 K N 0.085 120.518 120.400 0.056 0.000 2.211 137 K HA 0.558 4.878 4.320 0.000 0.000 0.275 137 K C -1.361 175.245 176.600 0.010 0.000 1.024 137 K CA -0.303 56.052 56.287 0.114 0.000 0.887 137 K CB 1.287 33.833 32.500 0.076 0.000 1.084 137 K HN 0.395 nan 8.250 nan 0.000 0.463 138 Y N 0.626 121.050 120.300 0.206 0.000 2.377 138 Y HA 0.305 4.855 4.550 -0.000 0.000 0.339 138 Y C 0.699 176.776 175.900 0.295 0.000 1.011 138 Y CA -0.553 57.704 58.100 0.263 0.000 1.093 138 Y CB 2.143 40.855 38.460 0.421 0.000 1.201 138 Y HN 0.614 nan 8.280 nan 0.000 0.455 139 T N -1.173 113.582 114.554 0.335 0.000 2.864 139 T HA 0.710 5.060 4.350 0.000 0.000 0.299 139 T C -1.723 172.948 174.700 -0.047 0.000 1.166 139 T CA -0.760 61.478 62.100 0.229 0.000 1.007 139 T CB 2.673 71.597 68.868 0.094 0.000 1.219 139 T HN 0.439 nan 8.240 nan 0.000 0.506 140 D N -0.596 119.671 120.400 -0.223 0.000 2.803 140 D HA 0.578 5.218 4.640 0.000 0.000 0.218 140 D C -1.368 174.781 176.300 -0.253 0.000 1.245 140 D CA -0.273 53.460 54.000 -0.445 0.000 0.821 140 D CB 2.140 42.282 40.800 -1.096 0.000 1.626 140 D HN 0.978 nan 8.370 nan 0.000 0.487 141 A N 2.427 125.134 122.820 -0.188 0.000 2.256 141 A HA 0.638 4.958 4.320 0.000 0.000 0.317 141 A C -0.829 176.683 177.584 -0.120 0.000 1.318 141 A CA -0.498 51.468 52.037 -0.118 0.000 0.894 141 A CB 0.703 19.655 19.000 -0.081 0.000 1.165 141 A HN 0.321 nan 8.150 nan 0.000 0.525 142 V N 2.656 122.510 119.914 -0.100 0.000 2.459 142 V HA 0.485 4.605 4.120 0.000 0.000 0.295 142 V C 0.317 176.388 176.094 -0.040 0.000 1.029 142 V CA -0.302 61.962 62.300 -0.059 0.000 0.874 142 V CB 1.896 33.709 31.823 -0.016 0.000 0.985 142 V HN 0.878 nan 8.190 nan 0.000 0.438 143 T N 4.188 118.713 114.554 -0.049 0.000 2.829 143 T HA 0.532 4.882 4.350 0.000 0.000 0.282 143 T C -0.350 174.253 174.700 -0.162 0.000 0.990 143 T CA -0.310 61.739 62.100 -0.085 0.000 1.028 143 T CB 1.521 70.343 68.868 -0.077 0.000 0.951 143 T HN 0.362 nan 8.240 nan 0.000 0.460 144 V N 4.154 123.918 119.914 -0.250 0.000 2.313 144 V HA 0.347 4.467 4.120 0.000 0.000 0.278 144 V C 0.288 176.189 176.094 -0.322 0.000 1.017 144 V CA -0.698 61.300 62.300 -0.503 0.000 0.823 144 V CB 1.250 32.702 31.823 -0.618 0.000 1.010 144 V HN 0.947 nan 8.190 nan 0.000 0.443 145 T N 4.865 119.247 114.554 -0.286 0.000 2.767 145 T HA 0.561 4.911 4.350 0.000 0.000 0.284 145 T C -0.202 174.401 174.700 -0.163 0.000 0.973 145 T CA -0.275 61.721 62.100 -0.174 0.000 0.996 145 T CB 1.468 70.263 68.868 -0.122 0.000 0.927 145 T HN 0.334 nan 8.240 nan 0.000 0.456 146 V N 3.364 123.211 119.914 -0.111 0.000 2.409 146 V HA 0.389 4.509 4.120 0.000 0.000 0.291 146 V C 0.054 176.118 176.094 -0.051 0.000 1.020 146 V CA -0.837 61.415 62.300 -0.080 0.000 0.848 146 V CB 1.905 33.700 31.823 -0.047 0.000 0.990 146 V HN 0.916 nan 8.190 nan 0.000 0.430 147 S N 4.899 120.570 115.700 -0.047 0.000 2.466 147 S HA 0.328 4.798 4.470 0.000 0.000 0.313 147 S C 0.199 174.785 174.600 -0.022 0.000 1.078 147 S CA -0.648 57.533 58.200 -0.032 0.000 1.115 147 S CB -0.202 62.978 63.200 -0.033 0.000 1.006 147 S HN 0.744 nan 8.310 nan 0.000 0.487 148 N N 3.312 122.007 118.700 -0.009 0.000 2.454 148 N HA 0.041 4.781 4.740 0.000 0.000 0.254 148 N C 0.481 175.992 175.510 0.002 0.000 1.228 148 N CA -0.055 52.998 53.050 0.004 0.000 0.900 148 N CB 0.447 38.945 38.487 0.018 0.000 1.089 148 N HN 0.508 nan 8.380 nan 0.000 0.449 149 Q N 0.000 119.804 119.800 0.006 0.000 2.315 149 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 149 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 149 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481