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 1a4x_1_B DATA FIRST_RESID 4 DATA SEQUENCE KAVILDEQAI RRALTRIAHE MIERNKGMNN CILVGIKTRG IYLAKRLAER DATA SEQUENCE IEQIEGNPVT VGEIDITLYX XXXXXXXXXD EPLVKGADIP VDITDQKVIL DATA SEQUENCE VDDVLYTGRT VRAGMDALVD VGRPSSIQLA VLVDRGHREL PIRADYIGKN DATA SEQUENCE IPTSKSEKVM VQLDEVDQND LVAIYEN 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.465 176.600 -0.224 0.000 0.988 4 K CA 0.000 56.123 56.287 -0.273 0.000 0.838 4 K CB 0.000 32.388 32.500 -0.186 0.000 1.064 5 A N 2.245 124.883 122.820 -0.303 0.000 2.517 5 A HA 0.530 4.850 4.320 -0.000 0.000 0.297 5 A C -1.524 175.948 177.584 -0.186 0.000 1.050 5 A CA -0.652 51.276 52.037 -0.182 0.000 0.694 5 A CB 1.814 20.734 19.000 -0.133 0.000 1.277 5 A HN 0.267 nan 8.150 nan 0.000 0.400 6 V N 3.629 123.471 119.914 -0.119 0.000 2.461 6 V HA 0.238 4.358 4.120 -0.000 0.000 0.275 6 V C 1.177 177.230 176.094 -0.069 0.000 1.047 6 V CA 0.518 62.764 62.300 -0.091 0.000 0.955 6 V CB 0.730 32.517 31.823 -0.060 0.000 0.988 6 V HN 0.832 nan 8.190 nan 0.000 0.471 7 I N 2.428 122.961 120.570 -0.062 0.000 3.790 7 I HA 0.394 4.564 4.170 -0.000 0.000 0.305 7 I C -0.013 176.089 176.117 -0.025 0.000 1.253 7 I CA 0.505 61.780 61.300 -0.042 0.000 1.355 7 I CB 0.377 38.352 38.000 -0.041 0.000 1.137 7 I HN 0.334 nan 8.210 nan 0.000 0.435 8 L N 2.493 123.703 121.223 -0.022 0.000 2.431 8 L HA 0.462 4.802 4.340 -0.000 0.000 0.266 8 L C -1.017 175.846 176.870 -0.011 0.000 0.978 8 L CA -0.414 54.420 54.840 -0.011 0.000 0.822 8 L CB 1.922 43.980 42.059 -0.002 0.000 1.310 8 L HN 0.178 nan 8.230 nan 0.000 0.409 9 D N 0.283 120.677 120.400 -0.009 0.000 2.564 9 D HA 0.156 4.796 4.640 -0.000 0.000 0.273 9 D C 0.765 177.062 176.300 -0.004 0.000 1.192 9 D CA -0.605 53.390 54.000 -0.008 0.000 1.080 9 D CB 0.519 41.313 40.800 -0.010 0.000 1.160 9 D HN 0.599 nan 8.370 nan 0.000 0.607 10 E N -0.782 119.415 120.200 -0.005 0.000 2.085 10 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 10 E C 1.812 178.413 176.600 0.001 0.000 0.994 10 E CA 1.408 57.807 56.400 -0.003 0.000 0.801 10 E CB 0.035 29.731 29.700 -0.006 0.000 0.743 10 E HN 0.556 nan 8.360 nan 0.000 0.453 11 Q N -0.178 119.622 119.800 0.000 0.000 2.079 11 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 11 Q C 2.064 178.068 176.000 0.006 0.000 0.974 11 Q CA 1.471 57.276 55.803 0.003 0.000 0.840 11 Q CB -0.200 28.539 28.738 0.002 0.000 0.898 11 Q HN 0.355 nan 8.270 nan 0.000 0.430 12 A N 0.776 123.599 122.820 0.005 0.000 1.902 12 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 12 A C 1.995 179.586 177.584 0.013 0.000 1.181 12 A CA 1.323 53.364 52.037 0.008 0.000 0.623 12 A CB -0.656 18.346 19.000 0.004 0.000 0.818 12 A HN 0.496 nan 8.150 nan 0.000 0.443 13 I N -1.163 119.413 120.570 0.011 0.000 2.226 13 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 13 I C 2.734 178.861 176.117 0.017 0.000 1.100 13 I CA 1.659 62.968 61.300 0.015 0.000 1.374 13 I CB -0.293 37.714 38.000 0.012 0.000 1.057 13 I HN 0.378 nan 8.210 nan 0.000 0.413 14 R N 1.068 121.577 120.500 0.014 0.000 2.092 14 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 14 R C 2.452 178.767 176.300 0.025 0.000 1.119 14 R CA 1.271 57.381 56.100 0.017 0.000 0.970 14 R CB -0.036 30.272 30.300 0.013 0.000 0.864 14 R HN 0.249 nan 8.270 nan 0.000 0.440 15 R N -0.234 120.280 120.500 0.025 0.000 2.075 15 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 15 R C 2.335 178.659 176.300 0.040 0.000 1.126 15 R CA 1.262 57.381 56.100 0.031 0.000 0.963 15 R CB -0.272 30.042 30.300 0.023 0.000 0.858 15 R HN 0.239 nan 8.270 nan 0.000 0.435 16 A N 1.279 124.120 122.820 0.035 0.000 1.902 16 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 16 A C 2.161 179.771 177.584 0.044 0.000 1.181 16 A CA 1.186 53.248 52.037 0.041 0.000 0.623 16 A CB -0.546 18.475 19.000 0.035 0.000 0.818 16 A HN 0.170 nan 8.150 nan 0.000 0.443 17 L N -0.840 120.403 121.223 0.034 0.000 2.056 17 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 17 L C 2.771 179.656 176.870 0.023 0.000 1.078 17 L CA 1.746 56.599 54.840 0.022 0.000 0.749 17 L CB -0.981 41.086 42.059 0.014 0.000 0.901 17 L HN 0.342 nan 8.230 nan 0.000 0.433 18 T N -0.932 113.650 114.554 0.047 0.000 2.788 18 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 18 T C 2.049 176.851 174.700 0.170 0.000 1.044 18 T CA 1.182 63.336 62.100 0.090 0.000 1.139 18 T CB -0.186 68.752 68.868 0.116 0.000 0.867 18 T HN 0.235 nan 8.240 nan 0.000 0.454 19 R N 0.244 120.823 120.500 0.132 0.000 2.075 19 R HA 0.039 4.379 4.340 -0.000 0.000 0.232 19 R C 2.388 178.765 176.300 0.128 0.000 1.126 19 R CA 1.108 57.293 56.100 0.142 0.000 0.963 19 R CB -0.331 30.024 30.300 0.092 0.000 0.858 19 R HN 0.397 nan 8.270 nan 0.000 0.435 20 I N 0.273 120.887 120.570 0.075 0.000 2.252 20 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 20 I C 2.531 178.610 176.117 -0.063 0.000 1.102 20 I CA 1.197 62.515 61.300 0.030 0.000 1.385 20 I CB -0.366 37.634 38.000 -0.001 0.000 1.064 20 I HN 0.240 nan 8.210 nan 0.000 0.414 21 A N 0.267 123.036 122.820 -0.085 0.000 1.883 21 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 21 A C 2.252 179.707 177.584 -0.214 0.000 1.186 21 A CA 1.663 53.595 52.037 -0.174 0.000 0.624 21 A CB -0.962 17.913 19.000 -0.207 0.000 0.822 21 A HN 0.412 nan 8.150 nan 0.000 0.444 22 H N -0.320 118.745 119.070 -0.008 0.000 2.321 22 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 22 H C 2.115 177.461 175.328 0.030 0.000 1.087 22 H CA 1.844 57.898 56.048 0.010 0.000 1.319 22 H CB -0.272 29.500 29.762 0.018 0.000 1.379 22 H HN 0.687 nan 8.280 nan 0.000 0.501 23 E N 0.194 120.489 120.200 0.159 0.000 2.077 23 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 23 E C 2.365 179.070 176.600 0.176 0.000 0.989 23 E CA 0.867 57.387 56.400 0.199 0.000 0.800 23 E CB -0.054 29.831 29.700 0.307 0.000 0.746 23 E HN 0.395 nan 8.360 nan 0.000 0.452 24 M N 0.209 119.793 119.600 -0.026 0.000 2.117 24 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 24 M C 2.329 178.611 176.300 -0.030 0.000 1.065 24 M CA 1.400 56.610 55.300 -0.150 0.000 1.114 24 M CB -0.262 32.145 32.600 -0.322 0.000 1.361 24 M HN 0.128 nan 8.290 nan 0.000 0.408 25 I N 0.004 120.554 120.570 -0.033 0.000 2.252 25 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 25 I C 2.113 178.253 176.117 0.037 0.000 1.102 25 I CA 1.432 62.725 61.300 -0.011 0.000 1.385 25 I CB -0.307 37.670 38.000 -0.038 0.000 1.064 25 I HN 0.321 nan 8.210 nan 0.000 0.414 26 E N 0.513 120.756 120.200 0.071 0.000 2.106 26 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 26 E C 2.070 178.716 176.600 0.077 0.000 0.984 26 E CA 0.902 57.349 56.400 0.079 0.000 0.806 26 E CB 0.034 29.792 29.700 0.096 0.000 0.750 26 E HN 0.468 nan 8.360 nan 0.000 0.458 27 R N 0.079 120.642 120.500 0.105 0.000 2.312 27 R HA 0.129 4.469 4.340 -0.000 0.000 0.205 27 R C 0.292 176.646 176.300 0.091 0.000 0.904 27 R CA 0.324 56.487 56.100 0.105 0.000 1.052 27 R CB 0.168 30.561 30.300 0.155 0.000 1.014 27 R HN 0.044 nan 8.270 nan 0.000 0.503 28 N N 0.987 119.732 118.700 0.075 0.000 2.480 28 N HA 0.116 4.856 4.740 -0.000 0.000 0.281 28 N C -1.098 174.429 175.510 0.029 0.000 1.381 28 N CA -0.338 52.743 53.050 0.052 0.000 0.903 28 N CB 0.827 39.341 38.487 0.045 0.000 1.274 28 N HN -0.083 nan 8.380 nan 0.000 0.505 29 K N 0.334 120.751 120.400 0.029 0.000 3.451 29 K HA -0.239 4.081 4.320 -0.000 0.000 0.273 29 K C 0.853 177.461 176.600 0.012 0.000 0.944 29 K CA 0.496 56.795 56.287 0.020 0.000 0.734 29 K CB -1.910 30.600 32.500 0.017 0.000 1.437 29 K HN 0.572 nan 8.250 nan 0.000 0.454 30 G N 0.401 109.207 108.800 0.011 0.000 2.155 30 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.257 30 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.257 30 G C 0.551 175.443 174.900 -0.013 0.000 0.983 30 G CA 0.226 45.326 45.100 -0.001 0.000 0.676 30 G HN 0.458 nan 8.290 nan 0.000 0.528 31 M N -1.873 117.719 119.600 -0.012 0.000 2.899 31 M HA -0.157 4.323 4.480 -0.000 0.000 0.195 31 M C 0.359 176.650 176.300 -0.015 0.000 0.603 31 M CA 1.089 56.376 55.300 -0.022 0.000 0.712 31 M CB -2.439 30.135 32.600 -0.044 0.000 2.569 31 M HN 0.525 nan 8.290 nan 0.000 0.406 32 N N 2.927 121.623 118.700 -0.008 0.000 2.440 32 N HA 0.148 4.888 4.740 -0.000 0.000 0.265 32 N C 0.957 176.465 175.510 -0.004 0.000 1.239 32 N CA 0.493 53.540 53.050 -0.005 0.000 0.909 32 N CB 0.142 38.628 38.487 -0.001 0.000 1.066 32 N HN 0.253 nan 8.380 nan 0.000 0.474 33 N N -0.777 117.920 118.700 -0.006 0.000 2.829 33 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 33 N C -1.067 174.440 175.510 -0.004 0.000 1.090 33 N CA 0.583 53.630 53.050 -0.004 0.000 0.781 33 N CB -1.601 36.886 38.487 -0.001 0.000 1.124 33 N HN 0.418 nan 8.380 nan 0.000 0.559 34 C N 1.134 120.428 119.300 -0.009 0.000 2.355 34 C HA 0.705 5.165 4.460 -0.000 0.000 0.332 34 C C 0.970 175.949 174.990 -0.018 0.000 1.255 34 C CA -0.762 58.250 59.018 -0.011 0.000 1.792 34 C CB 0.965 28.697 27.740 -0.014 0.000 2.300 34 C HN 0.190 nan 8.230 nan 0.000 0.515 35 I N 3.316 123.876 120.570 -0.016 0.000 2.404 35 I HA 0.395 4.565 4.170 -0.000 0.000 0.293 35 I C -0.419 175.684 176.117 -0.024 0.000 0.992 35 I CA -0.258 61.031 61.300 -0.019 0.000 1.149 35 I CB 1.003 38.995 38.000 -0.013 0.000 1.315 35 I HN 0.398 nan 8.210 nan 0.000 0.446 36 L N 6.700 127.904 121.223 -0.032 0.000 2.292 36 L HA 0.542 4.882 4.340 -0.000 0.000 0.284 36 L C -0.689 176.164 176.870 -0.029 0.000 1.065 36 L CA -0.759 54.059 54.840 -0.037 0.000 0.806 36 L CB 1.530 43.560 42.059 -0.048 0.000 1.175 36 L HN 0.295 nan 8.230 nan 0.000 0.431 37 V N 2.428 122.328 119.914 -0.023 0.000 2.409 37 V HA 0.446 4.566 4.120 -0.000 0.000 0.290 37 V C 0.525 176.607 176.094 -0.021 0.000 1.017 37 V CA -0.610 61.677 62.300 -0.022 0.000 0.841 37 V CB 1.609 33.423 31.823 -0.015 0.000 1.003 37 V HN 0.876 nan 8.190 nan 0.000 0.426 38 G N 4.971 113.752 108.800 -0.033 0.000 2.444 38 G HA2 0.702 4.662 3.960 -0.000 0.000 0.268 38 G HA3 0.702 4.662 3.960 -0.000 0.000 0.268 38 G C -0.505 174.377 174.900 -0.030 0.000 1.203 38 G CA -0.392 44.688 45.100 -0.033 0.000 0.835 38 G HN 0.881 nan 8.290 nan 0.000 0.543 39 I N -1.675 118.885 120.570 -0.016 0.000 2.647 39 I HA 0.775 4.945 4.170 -0.000 0.000 0.295 39 I C -0.470 175.645 176.117 -0.003 0.000 1.078 39 I CA -1.259 60.035 61.300 -0.010 0.000 1.048 39 I CB 2.176 40.178 38.000 0.004 0.000 1.239 39 I HN 0.614 nan 8.210 nan 0.000 0.421 40 K N 2.194 122.591 120.400 -0.006 0.000 5.504 40 K HA -0.138 4.182 4.320 -0.000 0.000 0.578 40 K C 0.673 177.266 176.600 -0.011 0.000 2.575 40 K CA 0.627 56.917 56.287 0.005 0.000 2.024 40 K CB -0.675 31.842 32.500 0.028 0.000 2.552 40 K HN 0.926 nan 8.250 nan 0.000 0.185 41 T N 1.478 116.034 114.554 0.003 0.000 2.597 41 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 41 T C 1.660 176.386 174.700 0.044 0.000 1.053 41 T CA 2.045 64.144 62.100 -0.002 0.000 1.165 41 T CB -0.159 68.755 68.868 0.077 0.000 0.863 41 T HN 0.469 nan 8.240 nan 0.000 0.427 42 R N 0.519 121.100 120.500 0.135 0.000 2.189 42 R HA 0.080 4.420 4.340 -0.000 0.000 0.218 42 R C 2.828 179.201 176.300 0.122 0.000 1.074 42 R CA 0.789 57.011 56.100 0.203 0.000 0.991 42 R CB -0.451 29.942 30.300 0.155 0.000 0.883 42 R HN 0.452 nan 8.270 nan 0.000 0.457 43 G N 1.127 109.959 108.800 0.053 0.000 2.422 43 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 43 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 43 G C 1.397 176.294 174.900 -0.006 0.000 1.140 43 G CA 0.393 45.510 45.100 0.028 0.000 0.775 43 G HN 0.157 nan 8.290 nan 0.000 0.545 44 I N -0.689 119.837 120.570 -0.074 0.000 2.315 44 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 44 I C 2.350 178.379 176.117 -0.147 0.000 1.117 44 I CA 0.787 61.990 61.300 -0.162 0.000 1.404 44 I CB -0.180 37.644 38.000 -0.295 0.000 1.071 44 I HN 0.083 nan 8.210 nan 0.000 0.419 45 Y N 0.642 120.943 120.300 0.001 0.000 2.242 45 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 45 Y C 2.344 178.241 175.900 -0.004 0.000 1.137 45 Y CA 1.058 59.158 58.100 -0.001 0.000 1.181 45 Y CB -0.626 37.835 38.460 0.002 0.000 0.989 45 Y HN 0.054 nan 8.280 nan 0.000 0.527 46 L N -0.995 120.315 121.223 0.146 0.000 2.046 46 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 46 L C 2.663 179.554 176.870 0.035 0.000 1.077 46 L CA 1.128 56.014 54.840 0.076 0.000 0.747 46 L CB -0.898 41.196 42.059 0.058 0.000 0.896 46 L HN 0.196 nan 8.230 nan 0.000 0.432 47 A N 0.232 123.061 122.820 0.016 0.000 1.908 47 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 47 A C 2.325 179.905 177.584 -0.007 0.000 1.181 47 A CA 1.841 53.871 52.037 -0.012 0.000 0.627 47 A CB -0.353 18.631 19.000 -0.026 0.000 0.818 47 A HN 0.334 nan 8.150 nan 0.000 0.445 48 K N -0.745 119.665 120.400 0.016 0.000 2.057 48 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 48 K C 2.331 178.947 176.600 0.027 0.000 1.050 48 K CA 1.297 57.600 56.287 0.027 0.000 0.935 48 K CB -0.166 32.373 32.500 0.066 0.000 0.715 48 K HN 0.394 nan 8.250 nan 0.000 0.439 49 R N 0.726 121.250 120.500 0.040 0.000 2.081 49 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 49 R C 2.348 178.644 176.300 -0.006 0.000 1.131 49 R CA 1.215 57.327 56.100 0.021 0.000 0.960 49 R CB -0.441 29.875 30.300 0.027 0.000 0.856 49 R HN 0.145 nan 8.270 nan 0.000 0.436 50 L N 0.145 121.358 121.223 -0.018 0.000 2.046 50 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 50 L C 2.714 179.551 176.870 -0.056 0.000 1.077 50 L CA 1.283 56.094 54.840 -0.049 0.000 0.747 50 L CB -0.601 41.417 42.059 -0.067 0.000 0.896 50 L HN 0.248 nan 8.230 nan 0.000 0.432 51 A N -0.292 122.502 122.820 -0.042 0.000 1.902 51 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 51 A C 2.264 179.827 177.584 -0.035 0.000 1.181 51 A CA 1.950 53.963 52.037 -0.040 0.000 0.623 51 A CB -0.520 18.463 19.000 -0.029 0.000 0.818 51 A HN 0.482 nan 8.150 nan 0.000 0.443 52 E N -0.438 119.748 120.200 -0.023 0.000 2.051 52 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 52 E C 2.307 178.889 176.600 -0.030 0.000 0.991 52 E CA 1.107 57.496 56.400 -0.019 0.000 0.799 52 E CB -0.095 29.601 29.700 -0.006 0.000 0.748 52 E HN 0.582 nan 8.360 nan 0.000 0.449 53 R N 0.035 120.510 120.500 -0.041 0.000 2.081 53 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 53 R C 2.481 178.729 176.300 -0.087 0.000 1.131 53 R CA 1.487 57.551 56.100 -0.059 0.000 0.960 53 R CB -0.254 30.004 30.300 -0.069 0.000 0.856 53 R HN 0.300 nan 8.270 nan 0.000 0.436 54 I N 0.349 120.863 120.570 -0.094 0.000 2.315 54 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 54 I C 2.529 178.606 176.117 -0.067 0.000 1.117 54 I CA 1.230 62.469 61.300 -0.102 0.000 1.404 54 I CB -0.262 37.680 38.000 -0.096 0.000 1.071 54 I HN 0.277 nan 8.210 nan 0.000 0.419 55 E N 1.323 121.495 120.200 -0.048 0.000 2.106 55 E HA -0.285 4.065 4.350 -0.000 0.000 0.192 55 E C 2.143 178.727 176.600 -0.026 0.000 0.984 55 E CA 1.196 57.577 56.400 -0.032 0.000 0.806 55 E CB -0.036 29.650 29.700 -0.024 0.000 0.750 55 E HN 0.618 nan 8.360 nan 0.000 0.458 56 Q N -0.122 119.663 119.800 -0.026 0.000 2.500 56 Q HA -0.089 4.251 4.340 -0.000 0.000 0.213 56 Q C 1.737 177.728 176.000 -0.014 0.000 0.974 56 Q CA 0.952 56.745 55.803 -0.017 0.000 0.918 56 Q CB 0.040 28.771 28.738 -0.012 0.000 0.980 56 Q HN 0.410 nan 8.270 nan 0.000 0.505 57 I N -0.119 120.435 120.570 -0.028 0.000 3.039 57 I HA -0.022 4.148 4.170 -0.000 0.000 0.270 57 I C 1.839 177.948 176.117 -0.013 0.000 1.150 57 I CA 0.121 61.410 61.300 -0.019 0.000 1.448 57 I CB 0.247 38.216 38.000 -0.051 0.000 1.197 57 I HN 0.039 nan 8.210 nan 0.000 0.450 58 E N 0.975 121.161 120.200 -0.023 0.000 2.299 58 E HA 0.034 4.384 4.350 -0.000 0.000 0.193 58 E C 1.606 178.200 176.600 -0.010 0.000 0.998 58 E CA 0.858 57.249 56.400 -0.015 0.000 0.851 58 E CB -0.029 29.658 29.700 -0.022 0.000 0.795 58 E HN 0.489 nan 8.360 nan 0.000 0.492 59 G N 1.885 110.679 108.800 -0.011 0.000 2.153 59 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 59 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 59 G C 0.102 174.997 174.900 -0.008 0.000 0.994 59 G CA 0.366 45.461 45.100 -0.007 0.000 0.698 59 G HN 0.194 nan 8.290 nan 0.000 0.521 60 N N 0.478 119.171 118.700 -0.012 0.000 2.258 60 N HA 0.454 5.194 4.740 -0.000 0.000 0.299 60 N C -3.090 172.410 175.510 -0.016 0.000 1.047 60 N CA -1.278 51.765 53.050 -0.012 0.000 0.814 60 N CB 2.671 41.151 38.487 -0.012 0.000 1.413 60 N HN -0.043 nan 8.380 nan 0.000 0.478 61 P HA 0.172 nan 4.420 nan 0.000 0.274 61 P C -0.583 176.706 177.300 -0.019 0.000 1.231 61 P CA -0.279 62.812 63.100 -0.015 0.000 0.790 61 P CB 0.945 32.638 31.700 -0.011 0.000 0.951 62 V N 2.698 122.598 119.914 -0.023 0.000 2.417 62 V HA 0.237 4.357 4.120 -0.000 0.000 0.291 62 V C 0.256 176.336 176.094 -0.023 0.000 1.024 62 V CA -0.387 61.898 62.300 -0.026 0.000 0.861 62 V CB 1.577 33.377 31.823 -0.037 0.000 0.985 62 V HN 0.516 nan 8.190 nan 0.000 0.436 63 T N 4.695 119.236 114.554 -0.021 0.000 2.870 63 T HA 0.365 4.715 4.350 -0.000 0.000 0.300 63 T C -0.108 174.578 174.700 -0.023 0.000 0.989 63 T CA 0.003 62.091 62.100 -0.019 0.000 1.139 63 T CB 0.874 69.732 68.868 -0.016 0.000 0.920 63 T HN 0.386 nan 8.240 nan 0.000 0.537 64 V N 2.782 122.682 119.914 -0.023 0.000 2.495 64 V HA 0.794 4.914 4.120 -0.000 0.000 0.298 64 V C 0.647 176.724 176.094 -0.029 0.000 1.031 64 V CA -0.597 61.686 62.300 -0.028 0.000 0.871 64 V CB 1.867 33.674 31.823 -0.028 0.000 0.988 64 V HN 1.056 nan 8.190 nan 0.000 0.432 65 G N 3.315 112.096 108.800 -0.031 0.000 2.816 65 G HA2 0.902 4.862 3.960 -0.000 0.000 0.288 65 G HA3 0.902 4.862 3.960 -0.000 0.000 0.288 65 G C -1.221 173.654 174.900 -0.041 0.000 1.334 65 G CA -0.584 44.497 45.100 -0.032 0.000 0.978 65 G HN 0.771 nan 8.290 nan 0.000 0.493 66 E N -1.433 118.743 120.200 -0.041 0.000 2.390 66 E HA 0.552 4.902 4.350 -0.000 0.000 0.280 66 E C -1.769 174.808 176.600 -0.038 0.000 0.992 66 E CA -0.870 55.501 56.400 -0.050 0.000 0.790 66 E CB 2.218 31.872 29.700 -0.075 0.000 1.248 66 E HN 0.360 nan 8.360 nan 0.000 0.447 67 I N 1.557 122.106 120.570 -0.036 0.000 2.439 67 I HA 0.241 4.411 4.170 -0.000 0.000 0.285 67 I C -1.249 174.851 176.117 -0.028 0.000 1.021 67 I CA -0.849 60.435 61.300 -0.026 0.000 1.091 67 I CB 1.824 39.815 38.000 -0.016 0.000 1.242 67 I HN 0.602 nan 8.210 nan 0.000 0.439 68 D N 8.170 128.554 120.400 -0.027 0.000 2.313 68 D HA 0.579 5.219 4.640 -0.000 0.000 0.239 68 D C -0.837 175.455 176.300 -0.014 0.000 1.142 68 D CA 0.056 54.041 54.000 -0.025 0.000 0.847 68 D CB 0.811 41.596 40.800 -0.027 0.000 1.082 68 D HN 0.326 nan 8.370 nan 0.000 0.480 69 I N 2.130 122.695 120.570 -0.009 0.000 2.689 69 I HA 0.290 4.460 4.170 -0.000 0.000 0.299 69 I C 0.311 176.429 176.117 0.001 0.000 1.059 69 I CA -1.218 60.080 61.300 -0.003 0.000 1.055 69 I CB 2.265 40.264 38.000 -0.001 0.000 1.243 69 I HN 0.370 nan 8.210 nan 0.000 0.425 70 T N 3.014 117.570 114.554 0.002 0.000 2.834 70 T HA 0.392 4.742 4.350 -0.000 0.000 0.298 70 T C -0.331 174.375 174.700 0.010 0.000 0.966 70 T CA -0.604 61.499 62.100 0.005 0.000 1.141 70 T CB 0.823 69.693 68.868 0.003 0.000 0.905 70 T HN 0.403 nan 8.240 nan 0.000 0.535 71 L N 3.453 124.686 121.223 0.016 0.000 2.479 71 L HA 0.672 5.012 4.340 -0.000 0.000 0.249 71 L C 0.936 177.821 176.870 0.025 0.000 1.178 71 L CA -0.588 54.267 54.840 0.026 0.000 0.811 71 L CB -0.564 41.518 42.059 0.038 0.000 1.187 71 L HN 0.949 nan 8.230 nan 0.000 0.480 84 E N 0.603 120.793 120.200 -0.015 0.000 2.160 84 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 84 E C -1.414 175.181 176.600 -0.007 0.000 0.991 84 E CA 0.377 56.770 56.400 -0.010 0.000 0.810 84 E CB -0.201 29.494 29.700 -0.009 0.000 0.742 84 E HN 0.343 nan 8.360 nan 0.000 0.466 85 P HA -0.077 nan 4.420 nan 0.000 0.262 85 P C -0.888 176.410 177.300 -0.004 0.000 1.182 85 P CA 1.060 64.158 63.100 -0.003 0.000 0.761 85 P CB 0.478 32.176 31.700 -0.003 0.000 0.795 86 L N 3.191 124.412 121.223 -0.002 0.000 2.365 86 L HA 0.344 4.684 4.340 -0.000 0.000 0.273 86 L C 0.130 176.998 176.870 -0.003 0.000 1.000 86 L CA -1.351 53.487 54.840 -0.003 0.000 0.819 86 L CB 2.290 44.347 42.059 -0.003 0.000 1.284 86 L HN 0.068 nan 8.230 nan 0.000 0.418 87 V N 3.389 123.300 119.914 -0.004 0.000 2.397 87 V HA 0.069 4.189 4.120 -0.000 0.000 0.262 87 V C 1.002 177.092 176.094 -0.006 0.000 1.047 87 V CA -0.044 62.253 62.300 -0.005 0.000 1.003 87 V CB 0.377 32.197 31.823 -0.005 0.000 1.037 87 V HN 0.742 nan 8.190 nan 0.000 0.480 88 K N 3.393 123.789 120.400 -0.007 0.000 2.365 88 K HA 0.358 4.678 4.320 -0.000 0.000 0.197 88 K C 0.965 177.560 176.600 -0.008 0.000 1.042 88 K CA 0.667 56.950 56.287 -0.007 0.000 0.987 88 K CB 0.432 32.928 32.500 -0.006 0.000 0.779 88 K HN 0.844 nan 8.250 nan 0.000 0.484 89 G N -0.186 108.608 108.800 -0.010 0.000 2.325 89 G HA2 0.565 4.525 3.960 -0.000 0.000 0.295 89 G HA3 0.565 4.525 3.960 -0.000 0.000 0.295 89 G C -1.917 172.974 174.900 -0.014 0.000 1.274 89 G CA -0.308 44.785 45.100 -0.011 0.000 0.857 89 G HN 0.155 nan 8.290 nan 0.000 0.499 90 A N -0.940 121.870 122.820 -0.016 0.000 2.566 90 A HA 0.755 5.075 4.320 -0.000 0.000 0.290 90 A C -2.352 175.220 177.584 -0.019 0.000 1.071 90 A CA 0.118 52.144 52.037 -0.018 0.000 0.658 90 A CB 2.088 21.079 19.000 -0.015 0.000 1.285 90 A HN 1.293 nan 8.150 nan 0.000 0.427 91 D N 0.763 121.150 120.400 -0.023 0.000 2.318 91 D HA 0.416 5.056 4.640 -0.000 0.000 0.233 91 D C -1.689 174.598 176.300 -0.023 0.000 1.348 91 D CA 0.084 54.070 54.000 -0.022 0.000 0.983 91 D CB 0.411 41.195 40.800 -0.026 0.000 1.416 91 D HN 0.461 nan 8.370 nan 0.000 0.558 92 I N 5.193 125.752 120.570 -0.018 0.000 2.420 92 I HA 0.284 4.454 4.170 -0.000 0.000 0.282 92 I C -1.202 174.907 176.117 -0.014 0.000 1.019 92 I CA -1.823 59.467 61.300 -0.017 0.000 1.130 92 I CB 2.143 40.135 38.000 -0.014 0.000 1.262 92 I HN 0.130 nan 8.210 nan 0.000 0.454 93 P HA -0.101 nan 4.420 nan 0.000 0.229 93 P C 0.198 177.492 177.300 -0.010 0.000 1.150 93 P CA 0.954 64.046 63.100 -0.012 0.000 0.765 93 P CB -0.107 31.585 31.700 -0.012 0.000 0.783 94 V N -3.814 116.094 119.914 -0.010 0.000 3.141 94 V HA 0.564 4.684 4.120 -0.000 0.000 0.312 94 V C -0.824 175.266 176.094 -0.007 0.000 1.157 94 V CA -1.552 60.743 62.300 -0.008 0.000 1.041 94 V CB 1.684 33.502 31.823 -0.008 0.000 1.071 94 V HN -0.272 nan 8.190 nan 0.000 0.441 95 D N 0.938 121.335 120.400 -0.005 0.000 2.317 95 D HA 0.310 4.950 4.640 -0.000 0.000 0.252 95 D C 0.925 177.223 176.300 -0.004 0.000 1.174 95 D CA -0.024 53.973 54.000 -0.004 0.000 0.866 95 D CB 1.091 41.889 40.800 -0.003 0.000 1.127 95 D HN 0.761 nan 8.370 nan 0.000 0.467 96 I N 0.417 120.985 120.570 -0.004 0.000 3.812 96 I HA 0.184 4.354 4.170 -0.000 0.000 0.320 96 I C 0.128 176.244 176.117 -0.001 0.000 1.276 96 I CA -0.414 60.884 61.300 -0.003 0.000 1.164 96 I CB -0.242 37.756 38.000 -0.003 0.000 1.009 96 I HN 0.070 nan 8.210 nan 0.000 0.431 97 T N 2.602 117.155 114.554 -0.001 0.000 2.829 97 T HA 0.004 4.354 4.350 -0.000 0.000 0.293 97 T C 0.236 174.936 174.700 0.001 0.000 0.970 97 T CA 0.787 62.887 62.100 -0.000 0.000 1.168 97 T CB 0.138 69.006 68.868 -0.000 0.000 0.911 97 T HN 0.538 nan 8.240 nan 0.000 0.535 98 D N 1.252 121.653 120.400 0.002 0.000 3.041 98 D HA -0.130 4.510 4.640 -0.000 0.000 0.220 98 D C 0.093 176.395 176.300 0.003 0.000 1.157 98 D CA 1.071 55.073 54.000 0.003 0.000 0.876 98 D CB -0.198 40.604 40.800 0.002 0.000 1.107 98 D HN 0.402 nan 8.370 nan 0.000 0.422 99 Q N -0.047 119.755 119.800 0.003 0.000 2.301 99 Q HA 0.432 4.772 4.340 -0.000 0.000 0.267 99 Q C 0.133 176.136 176.000 0.006 0.000 1.035 99 Q CA -0.546 55.259 55.803 0.003 0.000 0.856 99 Q CB 1.467 30.205 28.738 0.001 0.000 1.337 99 Q HN 0.151 nan 8.270 nan 0.000 0.450 100 K N 0.893 121.298 120.400 0.009 0.000 2.297 100 K HA 0.413 4.733 4.320 -0.000 0.000 0.286 100 K C -0.509 176.098 176.600 0.012 0.000 1.053 100 K CA -0.263 56.032 56.287 0.015 0.000 0.940 100 K CB 0.893 33.405 32.500 0.020 0.000 1.019 100 K HN 0.217 nan 8.250 nan 0.000 0.475 101 V N 4.973 124.896 119.914 0.016 0.000 2.628 101 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 101 V C -0.236 175.872 176.094 0.024 0.000 1.045 101 V CA -0.867 61.440 62.300 0.012 0.000 0.905 101 V CB 1.732 33.560 31.823 0.008 0.000 0.997 101 V HN 0.617 nan 8.190 nan 0.000 0.436 102 I N 4.916 125.494 120.570 0.013 0.000 2.439 102 I HA 0.400 4.570 4.170 -0.000 0.000 0.285 102 I C -0.545 175.580 176.117 0.013 0.000 1.021 102 I CA -0.432 60.883 61.300 0.026 0.000 1.091 102 I CB 1.689 39.684 38.000 -0.009 0.000 1.242 102 I HN 0.334 nan 8.210 nan 0.000 0.439 103 L N 6.395 127.637 121.223 0.031 0.000 2.397 103 L HA 0.384 4.724 4.340 -0.000 0.000 0.271 103 L C -0.329 176.557 176.870 0.027 0.000 1.148 103 L CA -0.471 54.382 54.840 0.023 0.000 0.825 103 L CB 1.286 43.362 42.059 0.028 0.000 1.117 103 L HN 0.320 nan 8.230 nan 0.000 0.456 104 V N 1.974 121.896 119.914 0.013 0.000 2.444 104 V HA 0.387 4.507 4.120 -0.000 0.000 0.294 104 V C -0.605 175.504 176.094 0.025 0.000 1.022 104 V CA -0.577 61.732 62.300 0.016 0.000 0.850 104 V CB 1.814 33.634 31.823 -0.005 0.000 0.992 104 V HN 0.647 nan 8.190 nan 0.000 0.426 105 D N 2.217 122.641 120.400 0.040 0.000 2.575 105 D HA 0.336 4.976 4.640 -0.000 0.000 0.236 105 D C 0.432 176.764 176.300 0.054 0.000 1.075 105 D CA -0.480 53.548 54.000 0.046 0.000 0.860 105 D CB 2.472 43.305 40.800 0.054 0.000 1.475 105 D HN 0.584 nan 8.370 nan 0.000 0.474 106 D N 1.274 121.708 120.400 0.058 0.000 2.110 106 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 106 D C 0.275 176.614 176.300 0.064 0.000 0.975 106 D CA 0.761 54.798 54.000 0.062 0.000 0.839 106 D CB -0.019 40.822 40.800 0.067 0.000 0.996 106 D HN 0.121 nan 8.370 nan 0.000 0.464 107 V N 1.180 121.137 119.914 0.072 0.000 2.483 107 V HA 0.278 4.398 4.120 -0.000 0.000 0.297 107 V C -0.806 175.351 176.094 0.105 0.000 1.027 107 V CA -1.054 61.293 62.300 0.078 0.000 0.855 107 V CB 1.948 33.814 31.823 0.071 0.000 0.995 107 V HN 0.129 nan 8.190 nan 0.000 0.424 108 L N 5.692 126.979 121.223 0.107 0.000 2.265 108 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 108 L C -0.432 176.561 176.870 0.205 0.000 1.058 108 L CA 0.563 55.480 54.840 0.128 0.000 0.809 108 L CB 0.607 42.721 42.059 0.093 0.000 1.179 108 L HN 0.695 nan 8.230 nan 0.000 0.429 109 Y N 2.290 122.620 120.300 0.050 0.000 2.725 109 Y HA 0.162 4.712 4.550 -0.000 0.000 0.112 109 Y C 1.819 177.757 175.900 0.063 0.000 0.888 109 Y CA 0.835 58.974 58.100 0.066 0.000 1.840 109 Y CB -0.179 38.317 38.460 0.061 0.000 1.177 109 Y HN 0.641 nan 8.280 nan 0.000 0.263 110 T N -1.269 113.109 114.554 -0.294 0.000 2.951 110 T HA 0.192 4.542 4.350 -0.000 0.000 0.268 110 T C 1.617 176.255 174.700 -0.104 0.000 1.073 110 T CA 1.653 63.566 62.100 -0.313 0.000 1.134 110 T CB -0.677 67.917 68.868 -0.455 0.000 0.884 110 T HN 1.296 nan 8.240 nan 0.000 0.479 111 G N 1.443 110.216 108.800 -0.044 0.000 2.195 111 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.246 111 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.246 111 G C 1.072 175.960 174.900 -0.021 0.000 0.984 111 G CA 0.316 45.409 45.100 -0.011 0.000 0.633 111 G HN 0.555 nan 8.290 nan 0.000 0.525 112 R N 0.049 120.522 120.500 -0.045 0.000 2.148 112 R HA 0.031 4.371 4.340 -0.000 0.000 0.227 112 R C 2.567 178.858 176.300 -0.016 0.000 1.103 112 R CA 1.745 57.824 56.100 -0.036 0.000 0.983 112 R CB -0.399 29.868 30.300 -0.055 0.000 0.874 112 R HN 0.439 nan 8.270 nan 0.000 0.451 113 T N 0.436 114.987 114.554 -0.005 0.000 2.812 113 T HA -0.049 4.301 4.350 -0.000 0.000 0.264 113 T C 2.006 176.711 174.700 0.009 0.000 1.042 113 T CA 0.975 63.079 62.100 0.007 0.000 1.140 113 T CB -0.082 68.799 68.868 0.021 0.000 0.870 113 T HN -0.024 nan 8.240 nan 0.000 0.445 114 V N 1.608 121.530 119.914 0.013 0.000 2.407 114 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 114 V C 2.664 178.762 176.094 0.008 0.000 1.055 114 V CA 1.601 63.910 62.300 0.015 0.000 1.049 114 V CB -0.614 31.221 31.823 0.021 0.000 0.662 114 V HN 0.358 nan 8.190 nan 0.000 0.455 115 R N 0.079 120.581 120.500 0.002 0.000 2.073 115 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 115 R C 2.368 178.667 176.300 -0.002 0.000 1.134 115 R CA 1.676 57.775 56.100 -0.001 0.000 0.952 115 R CB -0.460 29.835 30.300 -0.007 0.000 0.850 115 R HN 0.486 nan 8.270 nan 0.000 0.433 116 A N 0.164 122.983 122.820 -0.003 0.000 1.902 116 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 116 A C 2.317 179.900 177.584 -0.001 0.000 1.181 116 A CA 1.801 53.837 52.037 -0.003 0.000 0.623 116 A CB -1.135 17.863 19.000 -0.003 0.000 0.818 116 A HN 0.586 nan 8.150 nan 0.000 0.443 117 G N -0.792 108.008 108.800 0.001 0.000 2.422 117 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 117 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 117 G C 1.646 176.547 174.900 0.002 0.000 1.146 117 G CA 1.195 46.296 45.100 0.002 0.000 0.769 117 G HN 0.511 nan 8.290 nan 0.000 0.547 118 M N 0.470 120.073 119.600 0.004 0.000 2.117 118 M HA -0.055 4.425 4.480 -0.000 0.000 0.262 118 M C 1.915 178.216 176.300 0.002 0.000 1.065 118 M CA 1.894 57.197 55.300 0.005 0.000 1.114 118 M CB -0.128 32.476 32.600 0.007 0.000 1.361 118 M HN 0.050 nan 8.290 nan 0.000 0.408 119 D N 0.745 121.145 120.400 0.000 0.000 2.104 119 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 119 D C 2.002 178.301 176.300 -0.001 0.000 0.994 119 D CA 1.778 55.777 54.000 -0.001 0.000 0.830 119 D CB -0.439 40.360 40.800 -0.002 0.000 0.959 119 D HN 0.517 nan 8.370 nan 0.000 0.452 120 A N 0.792 123.611 122.820 -0.002 0.000 1.865 120 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 120 A C 2.431 180.014 177.584 -0.003 0.000 1.191 120 A CA 1.212 53.247 52.037 -0.003 0.000 0.623 120 A CB -0.974 18.023 19.000 -0.004 0.000 0.826 120 A HN 0.226 nan 8.150 nan 0.000 0.444 121 L N -0.451 120.771 121.223 -0.002 0.000 2.042 121 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 121 L C 2.348 179.218 176.870 -0.000 0.000 1.076 121 L CA 1.143 55.982 54.840 -0.001 0.000 0.749 121 L CB -0.496 41.564 42.059 0.001 0.000 0.893 121 L HN 0.249 nan 8.230 nan 0.000 0.432 122 V N -0.422 119.492 119.914 0.000 0.000 3.241 122 V HA -0.210 3.910 4.120 -0.000 0.000 0.269 122 V C 1.039 177.132 176.094 -0.001 0.000 1.151 122 V CA 1.473 63.773 62.300 0.001 0.000 1.158 122 V CB -0.562 31.261 31.823 0.001 0.000 0.764 122 V HN 0.468 nan 8.190 nan 0.000 0.508 123 D N -1.830 118.569 120.400 -0.001 0.000 2.474 123 D HA 0.136 4.776 4.640 -0.000 0.000 0.213 123 D C 1.688 177.986 176.300 -0.003 0.000 1.120 123 D CA 0.302 54.301 54.000 -0.002 0.000 0.836 123 D CB 1.062 41.861 40.800 -0.002 0.000 1.019 123 D HN 0.304 nan 8.370 nan 0.000 0.507 124 V N -0.073 119.839 119.914 -0.003 0.000 2.685 124 V HA 0.375 4.495 4.120 -0.000 0.000 0.244 124 V C 1.265 177.357 176.094 -0.003 0.000 1.054 124 V CA 1.220 63.518 62.300 -0.004 0.000 1.076 124 V CB 0.622 32.442 31.823 -0.005 0.000 0.725 124 V HN 0.219 nan 8.190 nan 0.000 0.467 125 G N -0.405 108.394 108.800 -0.002 0.000 2.721 125 G HA2 0.569 4.529 3.960 -0.000 0.000 0.296 125 G HA3 0.569 4.529 3.960 -0.000 0.000 0.296 125 G C -1.200 173.699 174.900 -0.001 0.000 1.383 125 G CA -0.909 44.190 45.100 -0.002 0.000 0.788 125 G HN 0.096 nan 8.290 nan 0.000 0.500 126 R N 1.543 122.043 120.500 0.000 0.000 2.587 126 R HA 0.302 4.642 4.340 -0.000 0.000 0.283 126 R C -2.585 173.716 176.300 0.002 0.000 1.472 126 R CA -1.428 54.673 56.100 0.001 0.000 1.578 126 R CB 1.802 32.102 30.300 0.001 0.000 1.130 126 R HN 0.352 nan 8.270 nan 0.000 0.602 127 P HA -0.019 nan 4.420 nan 0.000 0.272 127 P C 0.572 177.875 177.300 0.006 0.000 1.223 127 P CA 0.015 63.118 63.100 0.005 0.000 0.784 127 P CB 1.255 32.958 31.700 0.006 0.000 0.923 128 S N 0.973 116.677 115.700 0.007 0.000 2.402 128 S HA -0.024 4.446 4.470 -0.000 0.000 0.229 128 S C 0.870 175.476 174.600 0.010 0.000 1.021 128 S CA 0.809 59.014 58.200 0.008 0.000 0.974 128 S CB -0.716 62.489 63.200 0.008 0.000 0.800 128 S HN 0.791 nan 8.310 nan 0.000 0.484 129 S N -0.362 115.346 115.700 0.013 0.000 2.567 129 S HA 0.696 5.166 4.470 -0.000 0.000 0.270 129 S C -1.414 173.199 174.600 0.022 0.000 1.152 129 S CA -1.209 57.002 58.200 0.017 0.000 0.835 129 S CB 0.767 63.979 63.200 0.020 0.000 1.115 129 S HN 0.278 nan 8.310 nan 0.000 0.459 130 I N 1.438 122.023 120.570 0.025 0.000 2.498 130 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 130 I C -0.304 175.841 176.117 0.046 0.000 1.032 130 I CA -0.514 60.805 61.300 0.031 0.000 1.073 130 I CB 2.185 40.199 38.000 0.023 0.000 1.251 130 I HN 0.674 nan 8.210 nan 0.000 0.426 131 Q N 4.224 124.067 119.800 0.072 0.000 2.418 131 Q HA 0.739 5.079 4.340 -0.000 0.000 0.276 131 Q C -1.518 174.554 176.000 0.119 0.000 1.081 131 Q CA -1.073 54.796 55.803 0.110 0.000 0.864 131 Q CB 3.126 31.987 28.738 0.205 0.000 1.384 131 Q HN 0.395 nan 8.270 nan 0.000 0.467 132 L N 0.425 121.739 121.223 0.152 0.000 2.409 132 L HA 0.780 5.120 4.340 -0.000 0.000 0.272 132 L C -1.881 175.132 176.870 0.237 0.000 0.980 132 L CA -0.276 54.647 54.840 0.139 0.000 0.826 132 L CB 1.766 43.873 42.059 0.080 0.000 1.268 132 L HN 0.691 nan 8.230 nan 0.000 0.407 133 A N 4.871 127.812 122.820 0.201 0.000 2.343 133 A HA 0.845 5.165 4.320 -0.000 0.000 0.316 133 A C -1.124 176.530 177.584 0.116 0.000 1.104 133 A CA -0.159 52.009 52.037 0.218 0.000 0.768 133 A CB 1.587 20.630 19.000 0.071 0.000 1.213 133 A HN 1.367 nan 8.150 nan 0.000 0.456 134 V N 1.638 121.622 119.914 0.115 0.000 2.876 134 V HA 0.620 4.740 4.120 -0.000 0.000 0.312 134 V C 0.461 176.600 176.094 0.074 0.000 1.085 134 V CA -0.555 61.794 62.300 0.082 0.000 0.945 134 V CB 1.491 33.361 31.823 0.078 0.000 1.017 134 V HN 1.021 nan 8.190 nan 0.000 0.428 135 L N 4.482 125.741 121.223 0.060 0.000 2.044 135 L HA 0.351 4.691 4.340 -0.000 0.000 0.205 135 L C 0.570 177.470 176.870 0.050 0.000 1.075 135 L CA 2.023 56.894 54.840 0.052 0.000 0.747 135 L CB 0.260 42.346 42.059 0.046 0.000 0.903 135 L HN 0.634 nan 8.230 nan 0.000 0.435 136 V N 0.167 120.111 119.914 0.051 0.000 2.789 136 V HA 0.398 4.518 4.120 -0.000 0.000 0.311 136 V C -1.401 174.725 176.094 0.053 0.000 1.073 136 V CA -0.885 61.442 62.300 0.045 0.000 0.921 136 V CB 1.817 33.662 31.823 0.036 0.000 1.009 136 V HN 0.128 nan 8.190 nan 0.000 0.426 137 D N 2.911 123.339 120.400 0.047 0.000 2.471 137 D HA 0.354 4.994 4.640 -0.000 0.000 0.245 137 D C 0.668 176.995 176.300 0.046 0.000 1.116 137 D CA -0.663 53.370 54.000 0.054 0.000 0.853 137 D CB 1.479 42.305 40.800 0.043 0.000 1.123 137 D HN 0.633 nan 8.370 nan 0.000 0.540 138 R N 2.789 123.327 120.500 0.063 0.000 2.388 138 R HA 0.472 4.812 4.340 -0.000 0.000 0.247 138 R C 1.112 177.465 176.300 0.089 0.000 0.931 138 R CA 0.002 56.134 56.100 0.053 0.000 1.082 138 R CB 0.005 30.310 30.300 0.008 0.000 1.135 138 R HN 0.410 nan 8.270 nan 0.000 0.525 139 G N 1.401 110.245 108.800 0.073 0.000 2.698 139 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.233 139 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.233 139 G C -0.217 174.772 174.900 0.148 0.000 1.352 139 G CA -0.166 44.933 45.100 -0.002 0.000 0.879 139 G HN 0.596 nan 8.290 nan 0.000 0.567 140 H N -1.168 117.986 119.070 0.141 0.000 2.886 140 H HA -0.174 4.382 4.556 -0.000 0.000 0.294 140 H C 1.534 176.916 175.328 0.089 0.000 1.246 140 H CA 1.678 57.821 56.048 0.159 0.000 1.142 140 H CB -1.614 28.327 29.762 0.299 0.000 1.358 140 H HN 1.067 nan 8.280 nan 0.000 0.406 141 R N 0.909 121.469 120.500 0.099 0.000 2.734 141 R HA 0.197 4.537 4.340 -0.000 0.000 0.266 141 R C 0.388 176.689 176.300 0.002 0.000 1.044 141 R CA 0.391 56.510 56.100 0.030 0.000 1.128 141 R CB 0.651 30.962 30.300 0.019 0.000 1.010 141 R HN 0.377 nan 8.270 nan 0.000 0.461 142 E N 1.385 121.562 120.200 -0.038 0.000 2.630 142 E HA 0.259 4.609 4.350 -0.000 0.000 0.218 142 E C -0.489 176.094 176.600 -0.029 0.000 0.977 142 E CA -0.123 56.254 56.400 -0.038 0.000 1.038 142 E CB 0.619 30.274 29.700 -0.075 0.000 1.051 142 E HN 0.445 nan 8.360 nan 0.000 0.487 143 L N 1.033 122.242 121.223 -0.023 0.000 2.424 143 L HA 0.390 4.730 4.340 -0.000 0.000 0.258 143 L C -2.335 174.530 176.870 -0.009 0.000 0.995 143 L CA -2.191 52.639 54.840 -0.016 0.000 0.821 143 L CB 2.378 44.426 42.059 -0.019 0.000 1.383 143 L HN -0.205 nan 8.230 nan 0.000 0.410 144 P HA 0.185 nan 4.420 nan 0.000 0.228 144 P C -0.534 176.764 177.300 -0.003 0.000 1.748 144 P CA 0.381 63.478 63.100 -0.005 0.000 0.909 144 P CB -0.353 31.344 31.700 -0.005 0.000 1.882 145 I N 1.644 122.214 120.570 -0.001 0.000 2.378 145 I HA 0.385 4.555 4.170 -0.000 0.000 0.291 145 I C 0.520 176.640 176.117 0.006 0.000 0.992 145 I CA -0.781 60.520 61.300 0.003 0.000 1.154 145 I CB 1.656 39.660 38.000 0.006 0.000 1.315 145 I HN -0.160 nan 8.210 nan 0.000 0.448 146 R N 4.098 124.600 120.500 0.003 0.000 2.807 146 R HA 0.710 5.050 4.340 -0.000 0.000 0.276 146 R C -0.774 175.528 176.300 0.003 0.000 0.979 146 R CA -1.104 54.997 56.100 0.001 0.000 0.928 146 R CB 1.997 32.291 30.300 -0.011 0.000 1.191 146 R HN 0.667 nan 8.270 nan 0.000 0.471 147 A N 1.258 124.082 122.820 0.008 0.000 2.363 147 A HA 0.237 4.557 4.320 -0.000 0.000 0.270 147 A C 0.273 177.833 177.584 -0.041 0.000 1.121 147 A CA -0.256 51.791 52.037 0.017 0.000 0.800 147 A CB 0.231 19.258 19.000 0.044 0.000 1.052 147 A HN 0.652 nan 8.150 nan 0.000 0.493 148 D N -0.045 120.306 120.400 -0.080 0.000 2.305 148 D HA 0.068 4.708 4.640 -0.000 0.000 0.206 148 D C -0.754 175.192 176.300 -0.590 0.000 0.974 148 D CA 1.579 55.374 54.000 -0.341 0.000 0.871 148 D CB 0.156 40.710 40.800 -0.410 0.000 0.947 148 D HN 0.619 nan 8.370 nan 0.000 0.516 149 Y N -0.003 120.305 120.300 0.015 0.000 2.386 149 Y HA 0.496 5.046 4.550 0.000 0.000 0.334 149 Y C -0.165 175.746 175.900 0.019 0.000 1.002 149 Y CA -0.763 57.347 58.100 0.017 0.000 1.068 149 Y CB 1.849 40.319 38.460 0.017 0.000 1.203 149 Y HN -0.325 nan 8.280 nan 0.000 0.443 150 I N 1.317 121.973 120.570 0.143 0.000 2.582 150 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 150 I C 0.832 177.000 176.117 0.084 0.000 1.066 150 I CA -0.572 60.785 61.300 0.094 0.000 1.053 150 I CB 2.524 40.556 38.000 0.053 0.000 1.241 150 I HN 0.921 nan 8.210 nan 0.000 0.421 151 G N 3.564 112.407 108.800 0.071 0.000 2.426 151 G HA2 0.019 3.979 3.960 -0.000 0.000 0.214 151 G HA3 0.019 3.979 3.960 -0.000 0.000 0.214 151 G C 0.343 175.269 174.900 0.043 0.000 1.156 151 G CA 0.732 45.866 45.100 0.057 0.000 0.802 151 G HN 0.434 nan 8.290 nan 0.000 0.534 152 K N -0.142 120.281 120.400 0.038 0.000 2.579 152 K HA 0.213 4.533 4.320 -0.000 0.000 0.257 152 K C -1.717 174.898 176.600 0.024 0.000 0.950 152 K CA -0.469 55.834 56.287 0.027 0.000 0.862 152 K CB 0.408 32.920 32.500 0.021 0.000 1.317 152 K HN 0.104 nan 8.250 nan 0.000 0.436 153 N N 3.834 122.545 118.700 0.018 0.000 2.488 153 N HA 0.413 5.153 4.740 -0.000 0.000 0.274 153 N C -0.726 174.790 175.510 0.009 0.000 1.111 153 N CA -0.275 52.783 53.050 0.013 0.000 0.974 153 N CB 0.686 39.177 38.487 0.006 0.000 1.089 153 N HN 0.287 nan 8.380 nan 0.000 0.465 154 I N 3.642 124.217 120.570 0.010 0.000 2.468 154 I HA 0.286 4.456 4.170 -0.000 0.000 0.285 154 I C -2.306 173.816 176.117 0.009 0.000 1.039 154 I CA -2.348 58.955 61.300 0.006 0.000 1.074 154 I CB 1.562 39.565 38.000 0.005 0.000 1.228 154 I HN 0.344 nan 8.210 nan 0.000 0.436 155 P HA 0.230 nan 4.420 nan 0.000 0.276 155 P C -0.366 176.958 177.300 0.040 0.000 1.243 155 P CA 0.185 63.294 63.100 0.014 0.000 0.768 155 P CB 0.899 32.604 31.700 0.008 0.000 0.856 156 T N -0.622 113.988 114.554 0.094 0.000 2.865 156 T HA 0.602 4.952 4.350 -0.000 0.000 0.294 156 T C 0.087 174.935 174.700 0.246 0.000 1.119 156 T CA -0.735 61.437 62.100 0.120 0.000 1.007 156 T CB 1.185 70.099 68.868 0.077 0.000 1.225 156 T HN 0.406 nan 8.240 nan 0.000 0.515 157 S N 0.088 115.849 115.700 0.101 0.000 2.730 157 S HA 0.440 4.910 4.470 -0.000 0.000 0.284 157 S C 0.970 175.460 174.600 -0.183 0.000 1.153 157 S CA -0.973 57.253 58.200 0.043 0.000 0.995 157 S CB 1.184 64.391 63.200 0.011 0.000 1.058 157 S HN 0.808 nan 8.310 nan 0.000 0.552 158 K N 0.724 120.945 120.400 -0.297 0.000 2.097 158 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 158 K C 2.232 178.740 176.600 -0.155 0.000 1.050 158 K CA 1.509 57.579 56.287 -0.361 0.000 0.938 158 K CB -0.381 31.985 32.500 -0.223 0.000 0.718 158 K HN 0.773 nan 8.250 nan 0.000 0.442 159 S N 0.661 116.308 115.700 -0.090 0.000 2.522 159 S HA -0.023 4.447 4.470 -0.000 0.000 0.227 159 S C 0.494 175.069 174.600 -0.042 0.000 0.986 159 S CA 0.165 58.338 58.200 -0.045 0.000 0.929 159 S CB -0.143 63.044 63.200 -0.022 0.000 0.769 159 S HN 0.214 nan 8.310 nan 0.000 0.529 160 E N 1.235 121.397 120.200 -0.064 0.000 2.374 160 E HA 0.374 4.724 4.350 -0.000 0.000 0.260 160 E C -0.463 176.091 176.600 -0.077 0.000 1.101 160 E CA -0.148 56.228 56.400 -0.040 0.000 0.907 160 E CB 0.577 30.257 29.700 -0.034 0.000 1.014 160 E HN 0.269 nan 8.360 nan 0.000 0.427 161 K N 0.935 121.337 120.400 0.003 0.000 2.378 161 K HA 0.467 4.787 4.320 -0.000 0.000 0.252 161 K C -1.318 175.336 176.600 0.090 0.000 0.931 161 K CA -0.723 55.561 56.287 -0.005 0.000 0.794 161 K CB 2.274 34.787 32.500 0.022 0.000 1.181 161 K HN 0.164 nan 8.250 nan 0.000 0.425 162 V N 3.722 123.645 119.914 0.015 0.000 2.495 162 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 162 V C -0.466 175.686 176.094 0.096 0.000 1.031 162 V CA -0.756 61.575 62.300 0.052 0.000 0.871 162 V CB 1.620 33.435 31.823 -0.013 0.000 0.988 162 V HN 0.783 nan 8.190 nan 0.000 0.432 163 M N 5.147 124.843 119.600 0.159 0.000 2.327 163 M HA 0.635 5.115 4.480 -0.000 0.000 0.298 163 M C -1.723 174.643 176.300 0.110 0.000 1.065 163 M CA -0.481 54.912 55.300 0.155 0.000 0.916 163 M CB 2.001 34.753 32.600 0.253 0.000 1.630 163 M HN 0.435 nan 8.290 nan 0.000 0.442 164 V N 4.758 124.720 119.914 0.080 0.000 2.481 164 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 164 V C -0.354 175.776 176.094 0.059 0.000 1.042 164 V CA -0.587 61.750 62.300 0.061 0.000 0.928 164 V CB 1.654 33.511 31.823 0.057 0.000 0.986 164 V HN 0.734 nan 8.190 nan 0.000 0.462 165 Q N 4.585 124.411 119.800 0.042 0.000 2.330 165 Q HA 0.628 4.968 4.340 -0.000 0.000 0.269 165 Q C -1.293 174.711 176.000 0.006 0.000 1.022 165 Q CA -0.390 55.429 55.803 0.028 0.000 0.796 165 Q CB 2.903 31.657 28.738 0.027 0.000 1.271 165 Q HN 0.598 nan 8.270 nan 0.000 0.450 166 L N 1.930 123.143 121.223 -0.016 0.000 2.362 166 L HA 0.300 4.640 4.340 -0.000 0.000 0.271 166 L C 0.849 177.657 176.870 -0.102 0.000 1.002 166 L CA -0.730 54.079 54.840 -0.052 0.000 0.818 166 L CB 1.739 43.765 42.059 -0.055 0.000 1.298 166 L HN 0.617 nan 8.230 nan 0.000 0.420 167 D N -0.221 120.120 120.400 -0.098 0.000 2.378 167 D HA -0.198 4.442 4.640 -0.000 0.000 0.222 167 D C 1.043 177.248 176.300 -0.158 0.000 0.980 167 D CA 0.669 54.608 54.000 -0.102 0.000 0.907 167 D CB 0.097 40.857 40.800 -0.067 0.000 0.899 167 D HN 0.581 nan 8.370 nan 0.000 0.527 168 E N 0.729 120.762 120.200 -0.279 0.000 2.489 168 E HA 0.010 4.359 4.350 -0.000 0.000 0.193 168 E C 1.081 177.412 176.600 -0.448 0.000 1.057 168 E CA 0.208 56.373 56.400 -0.390 0.000 0.866 168 E CB 0.285 29.673 29.700 -0.521 0.000 0.916 168 E HN 0.366 nan 8.360 nan 0.000 0.500 169 V N -0.107 119.611 119.914 -0.327 0.000 3.102 169 V HA 0.084 4.204 4.120 -0.000 0.000 0.225 169 V C 0.702 176.752 176.094 -0.073 0.000 1.301 169 V CA 0.549 62.746 62.300 -0.171 0.000 1.308 169 V CB 0.103 31.877 31.823 -0.082 0.000 1.129 169 V HN 0.063 nan 8.190 nan 0.000 0.502 170 D N -0.206 120.152 120.400 -0.070 0.000 2.595 170 D HA 0.207 4.847 4.640 -0.000 0.000 0.268 170 D C 0.773 177.051 176.300 -0.036 0.000 1.181 170 D CA -0.491 53.490 54.000 -0.032 0.000 1.085 170 D CB 1.460 42.253 40.800 -0.011 0.000 1.186 170 D HN 0.056 nan 8.370 nan 0.000 0.621 171 Q N -0.530 119.259 119.800 -0.019 0.000 2.083 171 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 171 Q C 0.063 176.050 176.000 -0.021 0.000 0.969 171 Q CA 1.183 56.976 55.803 -0.017 0.000 0.838 171 Q CB 0.366 29.101 28.738 -0.005 0.000 0.900 171 Q HN 0.332 nan 8.270 nan 0.000 0.436 172 N N -0.401 118.289 118.700 -0.017 0.000 2.831 172 N HA 0.196 4.936 4.740 -0.000 0.000 0.276 172 N C -1.728 173.771 175.510 -0.019 0.000 1.416 172 N CA -0.696 52.343 53.050 -0.017 0.000 0.799 172 N CB 1.477 39.958 38.487 -0.009 0.000 1.554 172 N HN -0.083 nan 8.380 nan 0.000 0.541 173 D N 1.423 121.813 120.400 -0.016 0.000 2.392 173 D HA 0.554 5.194 4.640 -0.000 0.000 0.228 173 D C -0.834 175.463 176.300 -0.005 0.000 1.074 173 D CA -0.093 53.900 54.000 -0.012 0.000 0.838 173 D CB 0.647 41.439 40.800 -0.012 0.000 1.067 173 D HN 0.392 nan 8.370 nan 0.000 0.511 174 L N -0.190 121.034 121.223 0.001 0.000 2.940 174 L HA 0.708 5.048 4.340 -0.000 0.000 0.270 174 L C -1.669 175.205 176.870 0.007 0.000 1.030 174 L CA -1.041 53.799 54.840 -0.000 0.000 0.928 174 L CB 1.352 43.408 42.059 -0.006 0.000 1.506 174 L HN -0.011 nan 8.230 nan 0.000 0.405 175 V N 0.506 120.419 119.914 -0.003 0.000 2.588 175 V HA 0.981 5.101 4.120 -0.000 0.000 0.304 175 V C -0.026 176.049 176.094 -0.032 0.000 1.042 175 V CA 0.175 62.476 62.300 0.001 0.000 0.877 175 V CB 1.326 33.152 31.823 0.004 0.000 0.996 175 V HN 1.247 nan 8.190 nan 0.000 0.425 176 A N 4.900 127.695 122.820 -0.042 0.000 2.423 176 A HA 0.955 5.275 4.320 -0.000 0.000 0.304 176 A C -1.164 176.290 177.584 -0.217 0.000 1.104 176 A CA -0.651 51.279 52.037 -0.178 0.000 0.757 176 A CB 1.687 20.520 19.000 -0.278 0.000 1.313 176 A HN 0.874 nan 8.150 nan 0.000 0.423 177 I N 0.425 120.786 120.570 -0.348 0.000 2.509 177 I HA 0.708 4.878 4.170 -0.000 0.000 0.293 177 I C -1.812 174.061 176.117 -0.407 0.000 1.020 177 I CA -0.780 60.385 61.300 -0.225 0.000 1.088 177 I CB 1.462 39.394 38.000 -0.113 0.000 1.267 177 I HN 0.677 nan 8.210 nan 0.000 0.430 178 Y N 5.090 125.370 120.300 -0.032 0.000 2.499 178 Y HA 0.528 5.078 4.550 -0.000 0.000 0.347 178 Y C -0.182 175.699 175.900 -0.032 0.000 0.987 178 Y CA -0.903 57.181 58.100 -0.027 0.000 1.044 178 Y CB 1.455 39.900 38.460 -0.025 0.000 1.245 178 Y HN 0.405 nan 8.280 nan 0.000 0.461 179 E N 1.845 122.122 120.200 0.129 0.000 2.250 179 E HA 0.521 4.871 4.350 -0.000 0.000 0.265 179 E C -0.870 175.769 176.600 0.065 0.000 1.033 179 E CA -0.663 55.776 56.400 0.064 0.000 0.888 179 E CB 2.067 31.788 29.700 0.036 0.000 1.151 179 E HN 0.886 nan 8.360 nan 0.000 0.412 180 N N 0.000 118.719 118.700 0.032 0.000 1.763 180 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 180 N CA 0.000 53.062 53.050 0.020 0.000 0.885 180 N CB 0.000 38.496 38.487 0.015 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667