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 1xx9_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQS EIKEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYT DATA SEQUENCE DSQRXPICLP SKGXXXXYTD cWVTGWGYRK LXRDKIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQAV 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.144 176.117 0.045 0.000 1.063 16 I CA 0.000 61.316 61.300 0.027 0.000 1.566 16 I CB 0.000 37.988 38.000 -0.019 0.000 1.214 17 V N 6.096 126.042 119.914 0.052 0.000 2.417 17 V HA 0.845 4.965 4.120 -0.000 0.000 0.291 17 V C 0.861 176.979 176.094 0.040 0.000 1.024 17 V CA 0.834 63.163 62.300 0.050 0.000 0.861 17 V CB 1.119 32.977 31.823 0.059 0.000 0.985 17 V HN 1.445 nan 8.190 nan 0.000 0.436 18 G N 4.019 112.836 108.800 0.028 0.000 2.143 18 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.249 18 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.249 18 G C 0.512 175.426 174.900 0.024 0.000 0.981 18 G CA 0.342 45.450 45.100 0.015 0.000 0.665 18 G HN 1.626 nan 8.290 nan 0.000 0.528 19 G N -1.171 107.651 108.800 0.038 0.000 2.702 19 G HA2 0.937 4.897 3.960 -0.000 0.000 0.254 19 G HA3 0.937 4.897 3.960 -0.000 0.000 0.254 19 G C 0.161 175.101 174.900 0.067 0.000 1.380 19 G CA 0.770 45.909 45.100 0.065 0.000 1.042 19 G HN 1.456 nan 8.290 nan 0.000 0.557 20 T N -3.822 110.789 114.554 0.094 0.000 2.838 20 T HA 0.691 5.041 4.350 -0.000 0.000 0.292 20 T C -0.042 174.692 174.700 0.056 0.000 1.113 20 T CA -0.009 62.137 62.100 0.076 0.000 1.008 20 T CB 1.334 70.264 68.868 0.104 0.000 1.259 20 T HN 1.334 nan 8.240 nan 0.000 0.520 21 A N 1.530 124.373 122.820 0.039 0.000 2.477 21 A HA 0.570 4.890 4.320 -0.000 0.000 0.246 21 A C 0.679 178.282 177.584 0.032 0.000 1.078 21 A CA -0.359 51.690 52.037 0.021 0.000 0.770 21 A CB -0.523 18.489 19.000 0.019 0.000 1.011 21 A HN 0.824 nan 8.150 nan 0.000 0.494 22 S N 0.118 115.831 115.700 0.022 0.000 2.669 22 S HA 0.498 4.968 4.470 -0.000 0.000 0.270 22 S C 0.067 174.665 174.600 -0.004 0.000 1.225 22 S CA -0.514 57.719 58.200 0.054 0.000 0.991 22 S CB 1.287 64.563 63.200 0.128 0.000 0.987 22 S HN 0.626 nan 8.310 nan 0.000 0.552 23 V N 1.497 121.372 119.914 -0.064 0.000 2.769 23 V HA 0.434 4.554 4.120 -0.000 0.000 0.312 23 V C 0.130 176.159 176.094 -0.109 0.000 1.058 23 V CA -0.970 61.279 62.300 -0.084 0.000 0.952 23 V CB 1.813 33.569 31.823 -0.112 0.000 1.019 23 V HN 0.779 nan 8.190 nan 0.000 0.445 24 R N 2.699 123.156 120.500 -0.071 0.000 2.494 24 R HA 0.263 4.603 4.340 -0.000 0.000 0.291 24 R C 1.200 177.429 176.300 -0.119 0.000 0.953 24 R CA 1.577 57.638 56.100 -0.065 0.000 1.098 24 R CB -0.369 29.907 30.300 -0.039 0.000 0.911 24 R HN 1.234 nan 8.270 nan 0.000 0.407 25 G N 2.736 111.458 108.800 -0.129 0.000 2.184 25 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.264 25 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.264 25 G C 0.804 175.497 174.900 -0.344 0.000 0.975 25 G CA 0.617 45.608 45.100 -0.182 0.000 0.642 25 G HN 0.718 nan 8.290 nan 0.000 0.536 26 E N -0.972 118.952 120.200 -0.459 0.000 2.072 26 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 26 E C 0.634 176.416 176.600 -1.363 0.000 0.985 26 E CA 0.895 56.769 56.400 -0.876 0.000 0.801 26 E CB 0.000 29.145 29.700 -0.926 0.000 0.750 26 E HN 0.695 nan 8.360 nan 0.000 0.452 27 W N 1.059 121.956 121.300 -0.671 0.000 2.149 27 W HA 0.303 4.963 4.660 -0.000 0.000 0.291 27 W C -1.883 174.072 176.519 -0.939 0.000 0.875 27 W CA -1.722 54.947 57.345 -1.128 0.000 1.885 27 W CB 1.144 30.040 29.460 -0.941 0.000 2.062 27 W HN 0.094 nan 8.180 nan 0.000 0.391 28 P HA -0.205 nan 4.420 nan 0.000 0.223 28 P C 0.796 178.073 177.300 -0.038 0.000 1.144 28 P CA 1.667 64.635 63.100 -0.221 0.000 0.783 28 P CB 0.025 31.664 31.700 -0.102 0.000 0.771 29 W N -0.393 120.916 121.300 0.014 0.000 2.996 29 W HA 0.363 5.023 4.660 0.000 0.000 0.270 29 W C 0.745 177.319 176.519 0.092 0.000 1.280 29 W CA -0.452 56.911 57.345 0.029 0.000 1.549 29 W CB -1.295 28.169 29.460 0.005 0.000 1.079 29 W HN -0.176 nan 8.180 nan 0.000 0.629 30 Q N 3.054 122.785 119.800 -0.115 0.000 2.289 30 Q HA 0.309 4.649 4.340 -0.000 0.000 0.273 30 Q C -0.153 175.984 176.000 0.228 0.000 1.029 30 Q CA -0.046 55.788 55.803 0.051 0.000 0.896 30 Q CB 0.988 29.665 28.738 -0.101 0.000 1.182 30 Q HN 0.255 nan 8.270 nan 0.000 0.385 31 V N 0.678 120.779 119.914 0.311 0.000 3.113 31 V HA 0.842 4.962 4.120 -0.000 0.000 0.316 31 V C -0.461 175.903 176.094 0.449 0.000 1.125 31 V CA -0.596 61.916 62.300 0.353 0.000 1.026 31 V CB 1.995 33.986 31.823 0.280 0.000 1.080 31 V HN 0.766 nan 8.190 nan 0.000 0.444 32 T N 2.210 116.987 114.554 0.372 0.000 2.847 32 T HA 0.629 4.979 4.350 -0.000 0.000 0.291 32 T C -0.847 174.086 174.700 0.389 0.000 0.998 32 T CA -0.387 61.930 62.100 0.361 0.000 0.967 32 T CB 0.412 69.259 68.868 -0.035 0.000 0.954 32 T HN 0.716 nan 8.240 nan 0.000 0.441 33 L N 6.132 127.501 121.223 0.244 0.000 2.305 33 L HA 0.514 4.854 4.340 -0.000 0.000 0.281 33 L C 0.638 177.585 176.870 0.128 0.000 1.085 33 L CA -0.674 54.263 54.840 0.161 0.000 0.813 33 L CB 0.715 42.790 42.059 0.027 0.000 1.157 33 L HN 0.619 nan 8.230 nan 0.000 0.436 34 H N 0.988 120.046 119.070 -0.020 0.000 2.569 34 H HA 0.467 5.023 4.556 -0.000 0.000 0.357 34 H C -0.578 174.704 175.328 -0.076 0.000 1.153 34 H CA -0.731 55.293 56.048 -0.041 0.000 1.193 34 H CB 2.367 32.161 29.762 0.052 0.000 1.602 34 H HN 0.546 nan 8.280 nan 0.000 0.523 35 T N -0.765 113.786 114.554 -0.005 0.000 2.824 35 T HA 0.196 4.546 4.350 -0.000 0.000 0.282 35 T C 0.284 174.976 174.700 -0.013 0.000 0.993 35 T CA -1.110 60.974 62.100 -0.026 0.000 0.967 35 T CB 1.227 70.067 68.868 -0.046 0.000 0.960 35 T HN 0.615 nan 8.240 nan 0.000 0.441 36 T N 1.998 116.541 114.554 -0.019 0.000 3.162 36 T HA 0.518 4.868 4.350 -0.000 0.000 0.316 36 T C 0.301 174.995 174.700 -0.009 0.000 1.182 36 T CA -0.778 61.315 62.100 -0.012 0.000 1.015 36 T CB -0.754 68.098 68.868 -0.027 0.000 1.089 36 T HN 1.304 nan 8.240 nan 0.000 0.646 37 R N -0.306 120.161 120.500 -0.054 0.000 4.093 37 R HA -0.202 4.138 4.340 -0.000 0.000 0.398 37 R C -1.303 174.724 176.300 -0.455 0.000 0.243 37 R CA -0.523 55.479 56.100 -0.163 0.000 1.273 37 R CB -1.541 28.710 30.300 -0.081 0.000 1.180 37 R HN 0.738 nan 8.270 nan 0.000 0.470 38 H N 1.011 119.734 119.070 -0.578 0.000 2.878 38 H HA 0.320 4.876 4.556 -0.000 0.000 0.290 38 H C 0.780 175.956 175.328 -0.254 0.000 1.065 38 H CA 0.209 55.879 56.048 -0.630 0.000 1.477 38 H CB 1.017 30.541 29.762 -0.397 0.000 1.484 38 H HN 0.478 nan 8.280 nan 0.000 0.504 39 L N 4.150 124.965 121.223 -0.679 0.000 2.185 39 L HA 0.279 4.619 4.340 -0.000 0.000 0.198 39 L C -0.070 176.518 176.870 -0.471 0.000 1.079 39 L CA 1.046 55.639 54.840 -0.411 0.000 0.780 39 L CB 0.222 42.137 42.059 -0.240 0.000 0.955 39 L HN 0.682 nan 8.230 nan 0.000 0.462 40 c N -1.993 116.266 118.600 -0.568 0.000 3.340 40 c HA 0.765 5.335 4.570 -0.000 0.000 0.333 40 c C 0.391 174.469 174.090 -0.020 0.000 1.464 40 c CA -0.657 55.532 56.329 -0.235 0.000 1.337 40 c CB 0.962 43.398 42.510 -0.124 0.000 1.740 40 c HN 0.540 nan 8.230 nan 0.000 0.450 41 G N -0.540 108.380 108.800 0.200 0.000 2.521 41 G HA2 0.774 4.734 3.960 -0.000 0.000 0.323 41 G HA3 0.774 4.734 3.960 -0.000 0.000 0.323 41 G C -0.470 174.550 174.900 0.201 0.000 1.211 41 G CA 0.177 45.471 45.100 0.324 0.000 0.979 41 G HN 1.393 nan 8.290 nan 0.000 0.490 42 G N -1.574 107.362 108.800 0.228 0.000 2.576 42 G HA2 0.533 4.493 3.960 -0.000 0.000 0.290 42 G HA3 0.533 4.493 3.960 -0.000 0.000 0.290 42 G C -1.352 173.684 174.900 0.225 0.000 1.442 42 G CA -0.340 44.873 45.100 0.188 0.000 0.792 42 G HN 0.853 nan 8.290 nan 0.000 0.491 43 S N -0.301 115.531 115.700 0.219 0.000 2.532 43 S HA 0.516 4.986 4.470 -0.000 0.000 0.299 43 S C -0.071 174.666 174.600 0.227 0.000 1.105 43 S CA -0.461 57.904 58.200 0.276 0.000 1.018 43 S CB 1.384 64.753 63.200 0.281 0.000 1.021 43 S HN 0.557 nan 8.310 nan 0.000 0.483 44 I N 3.868 124.586 120.570 0.246 0.000 2.533 44 I HA 0.151 4.321 4.170 -0.000 0.000 0.284 44 I C 1.044 177.244 176.117 0.138 0.000 1.109 44 I CA 0.293 61.698 61.300 0.176 0.000 1.412 44 I CB 0.373 38.463 38.000 0.150 0.000 1.396 44 I HN 0.740 nan 8.210 nan 0.000 0.543 45 I N 2.312 122.968 120.570 0.143 0.000 4.338 45 I HA 0.578 4.748 4.170 -0.000 0.000 0.329 45 I C 0.505 176.710 176.117 0.146 0.000 1.378 45 I CA -0.183 61.179 61.300 0.102 0.000 1.170 45 I CB 0.712 38.766 38.000 0.091 0.000 1.206 45 I HN 0.548 nan 8.210 nan 0.000 0.432 46 G N 1.643 110.586 108.800 0.237 0.000 2.576 46 G HA2 0.133 4.093 3.960 -0.000 0.000 0.290 46 G HA3 0.133 4.093 3.960 -0.000 0.000 0.290 46 G C 0.187 175.286 174.900 0.332 0.000 1.442 46 G CA 0.050 45.347 45.100 0.330 0.000 0.792 46 G HN 0.059 nan 8.290 nan 0.000 0.491 47 N N -0.470 118.405 118.700 0.291 0.000 2.132 47 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 47 N C 0.807 176.274 175.510 -0.072 0.000 1.015 47 N CA 2.275 55.378 53.050 0.088 0.000 0.864 47 N CB -0.349 38.126 38.487 -0.020 0.000 1.006 47 N HN 0.930 nan 8.380 nan 0.000 0.430 52 I N 3.983 124.704 120.570 0.252 0.000 2.474 52 I HA 0.456 4.626 4.170 -0.000 0.000 0.294 52 I C -0.577 175.664 176.117 0.207 0.000 1.005 52 I CA -1.112 60.301 61.300 0.188 0.000 1.113 52 I CB 1.450 39.528 38.000 0.130 0.000 1.289 52 I HN 0.343 nan 8.210 nan 0.000 0.436 53 L N 5.458 126.789 121.223 0.181 0.000 2.325 53 L HA 0.749 5.089 4.340 -0.000 0.000 0.278 53 L C 0.049 176.998 176.870 0.131 0.000 1.023 53 L CA 0.601 55.539 54.840 0.164 0.000 0.811 53 L CB 1.745 43.894 42.059 0.151 0.000 1.249 53 L HN 0.833 nan 8.230 nan 0.000 0.431 54 T N 2.420 117.032 114.554 0.097 0.000 2.647 54 T HA 0.740 5.090 4.350 -0.000 0.000 0.302 54 T C -1.684 173.006 174.700 -0.016 0.000 1.389 54 T CA 0.031 62.162 62.100 0.050 0.000 1.037 54 T CB 0.550 69.443 68.868 0.041 0.000 1.755 54 T HN 0.829 nan 8.240 nan 0.000 0.467 55 A N 0.572 123.338 122.820 -0.091 0.000 2.290 55 A HA 0.768 5.088 4.320 -0.000 0.000 0.310 55 A C 1.413 178.822 177.584 -0.290 0.000 1.202 55 A CA 0.312 52.238 52.037 -0.186 0.000 0.837 55 A CB 0.573 19.426 19.000 -0.245 0.000 1.139 55 A HN 1.237 nan 8.150 nan 0.000 0.509 56 A N 1.728 124.344 122.820 -0.340 0.000 1.883 56 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 56 A C 1.850 179.215 177.584 -0.365 0.000 1.186 56 A CA 1.941 53.690 52.037 -0.480 0.000 0.624 56 A CB -1.142 17.196 19.000 -1.103 0.000 0.822 56 A HN 1.137 nan 8.150 nan 0.000 0.444 57 H N -1.407 117.503 119.070 -0.267 0.000 2.518 57 H HA -0.087 4.468 4.556 -0.000 0.000 0.292 57 H C 0.942 176.256 175.328 -0.023 0.000 1.068 57 H CA 1.233 57.258 56.048 -0.038 0.000 1.275 57 H CB -1.094 28.698 29.762 0.049 0.000 1.375 57 H HN 0.356 nan 8.280 nan 0.000 0.563 58 c N 2.819 121.129 118.600 -0.483 0.000 2.657 58 c HA 0.200 4.770 4.570 -0.000 0.000 0.442 58 c C 0.243 174.263 174.090 -0.117 0.000 1.328 58 c CA 0.221 56.368 56.329 -0.304 0.000 1.431 58 c CB -2.578 39.753 42.510 -0.298 0.000 1.603 58 c HN 0.526 nan 8.230 nan 0.000 0.603 59 V N 0.509 120.431 119.914 0.014 0.000 2.799 59 V HA -0.076 4.044 4.120 -0.000 0.000 0.408 59 V C 0.099 176.202 176.094 0.015 0.000 0.682 59 V CA -0.091 62.214 62.300 0.008 0.000 1.935 59 V CB -1.279 30.544 31.823 -0.000 0.000 2.446 59 V HN 0.701 nan 8.190 nan 0.000 0.480 60 E N 1.884 122.093 120.200 0.015 0.000 2.370 60 E HA 0.482 4.832 4.350 -0.000 0.000 0.194 60 E C 0.399 177.008 176.600 0.015 0.000 1.057 60 E CA 0.575 56.986 56.400 0.018 0.000 1.011 60 E CB 1.204 30.915 29.700 0.017 0.000 1.132 60 E HN 0.629 nan 8.360 nan 0.000 0.450 61 S N 1.364 117.071 115.700 0.012 0.000 2.561 61 S HA 0.128 4.598 4.470 -0.000 0.000 0.292 61 S C -2.440 172.163 174.600 0.005 0.000 1.107 61 S CA -0.994 57.212 58.200 0.009 0.000 0.969 61 S CB 1.162 64.367 63.200 0.007 0.000 1.150 61 S HN -0.090 nan 8.310 nan 0.000 0.451 62 P HA 0.027 nan 4.420 nan 0.000 0.239 62 P C 0.903 178.202 177.300 -0.002 0.000 1.184 62 P CA 0.325 63.427 63.100 0.003 0.000 0.760 62 P CB 0.206 31.910 31.700 0.007 0.000 0.884 63 K N 1.725 122.124 120.400 -0.001 0.000 2.217 63 K HA -0.052 4.268 4.320 -0.000 0.000 0.202 63 K C 1.936 178.527 176.600 -0.014 0.000 1.051 63 K CA 0.739 57.026 56.287 -0.001 0.000 0.952 63 K CB -1.169 31.334 32.500 0.004 0.000 0.736 63 K HN 0.292 nan 8.250 nan 0.000 0.453 64 I N -1.601 118.958 120.570 -0.019 0.000 3.684 64 I HA 0.170 4.340 4.170 -0.000 0.000 0.304 64 I C -0.259 175.827 176.117 -0.051 0.000 1.278 64 I CA -0.211 61.071 61.300 -0.031 0.000 1.272 64 I CB -0.035 37.953 38.000 -0.021 0.000 1.029 64 I HN -0.158 nan 8.210 nan 0.000 0.458 65 L N 2.587 123.779 121.223 -0.052 0.000 2.343 65 L HA 0.580 4.920 4.340 -0.000 0.000 0.275 65 L C -0.058 176.731 176.870 -0.135 0.000 1.056 65 L CA -0.547 54.256 54.840 -0.062 0.000 0.804 65 L CB 1.118 43.160 42.059 -0.028 0.000 1.203 65 L HN 0.189 nan 8.230 nan 0.000 0.440 66 R N 2.628 123.025 120.500 -0.171 0.000 2.515 66 R HA 0.476 4.816 4.340 -0.000 0.000 0.291 66 R C -1.524 174.633 176.300 -0.238 0.000 1.046 66 R CA -0.697 55.150 56.100 -0.422 0.000 0.914 66 R CB 2.130 31.916 30.300 -0.856 0.000 1.191 66 R HN 0.273 nan 8.270 nan 0.000 0.435 67 V N 4.237 124.058 119.914 -0.154 0.000 2.394 67 V HA 0.375 4.495 4.120 -0.000 0.000 0.282 67 V C -0.834 175.226 176.094 -0.057 0.000 1.031 67 V CA -0.620 61.697 62.300 0.028 0.000 0.881 67 V CB 0.860 32.785 31.823 0.171 0.000 0.982 67 V HN 0.535 nan 8.190 nan 0.000 0.451 68 Y N 2.717 123.101 120.300 0.138 0.000 2.335 68 Y HA 0.575 5.125 4.550 -0.000 0.000 0.338 68 Y C 0.761 176.769 175.900 0.179 0.000 0.977 68 Y CA -0.445 57.718 58.100 0.106 0.000 1.114 68 Y CB 2.021 40.443 38.460 -0.062 0.000 1.182 68 Y HN 0.718 nan 8.280 nan 0.000 0.463 69 S N 0.283 116.190 115.700 0.346 0.000 2.718 69 S HA 0.655 5.125 4.470 -0.000 0.000 0.300 69 S C 0.832 175.573 174.600 0.235 0.000 1.117 69 S CA -0.493 57.896 58.200 0.316 0.000 1.002 69 S CB 1.408 64.850 63.200 0.403 0.000 1.092 69 S HN 1.368 nan 8.310 nan 0.000 0.542 70 G N 0.268 109.182 108.800 0.190 0.000 2.379 70 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.297 70 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.297 70 G C -0.141 174.839 174.900 0.132 0.000 1.004 70 G CA 0.284 45.464 45.100 0.133 0.000 0.921 70 G HN 0.633 nan 8.290 nan 0.000 0.511 71 I N -0.406 120.275 120.570 0.184 0.000 2.359 71 I HA 0.411 4.581 4.170 -0.000 0.000 0.294 71 I C 1.015 177.302 176.117 0.284 0.000 0.987 71 I CA -0.818 60.585 61.300 0.172 0.000 1.225 71 I CB 1.375 39.431 38.000 0.094 0.000 1.366 71 I HN 0.102 nan 8.210 nan 0.000 0.466 72 L N 6.546 127.896 121.223 0.213 0.000 2.630 72 L HA 0.399 4.739 4.340 -0.000 0.000 0.180 72 L C 0.568 177.641 176.870 0.338 0.000 1.221 72 L CA 1.149 56.139 54.840 0.250 0.000 0.853 72 L CB -0.188 41.942 42.059 0.118 0.000 1.172 72 L HN 0.481 nan 8.230 nan 0.000 0.508 73 N N 0.874 119.682 118.700 0.179 0.000 2.499 73 N HA 0.085 4.825 4.740 -0.000 0.000 0.281 73 N C 0.299 175.821 175.510 0.020 0.000 1.098 73 N CA -0.072 53.065 53.050 0.144 0.000 0.979 73 N CB 1.560 40.088 38.487 0.069 0.000 1.121 73 N HN 0.255 nan 8.380 nan 0.000 0.466 74 Q N 1.310 121.074 119.800 -0.061 0.000 2.291 74 Q HA -0.084 4.256 4.340 -0.000 0.000 0.205 74 Q C 1.312 177.215 176.000 -0.161 0.000 0.970 74 Q CA 1.263 56.914 55.803 -0.253 0.000 0.876 74 Q CB -0.020 28.523 28.738 -0.324 0.000 0.935 74 Q HN 0.720 nan 8.270 nan 0.000 0.455 75 S N -0.181 115.468 115.700 -0.084 0.000 2.515 75 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 75 S C 1.220 175.777 174.600 -0.072 0.000 0.987 75 S CA 0.771 58.931 58.200 -0.067 0.000 0.936 75 S CB -0.355 62.825 63.200 -0.033 0.000 0.766 75 S HN 0.666 nan 8.310 nan 0.000 0.528 76 E N 0.889 121.042 120.200 -0.079 0.000 2.494 76 E HA 0.185 4.535 4.350 -0.000 0.000 0.193 76 E C -0.021 176.512 176.600 -0.111 0.000 1.074 76 E CA -0.121 56.238 56.400 -0.069 0.000 0.867 76 E CB -0.258 29.420 29.700 -0.037 0.000 0.924 76 E HN 0.570 nan 8.360 nan 0.000 0.502 77 I N 2.264 122.723 120.570 -0.185 0.000 2.330 77 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 77 I C -0.194 175.821 176.117 -0.169 0.000 1.025 77 I CA -0.668 60.460 61.300 -0.286 0.000 1.197 77 I CB 0.868 38.493 38.000 -0.625 0.000 1.358 77 I HN -0.091 nan 8.210 nan 0.000 0.467 78 K N 3.334 123.689 120.400 -0.076 0.000 2.354 78 K HA 0.316 4.636 4.320 -0.000 0.000 0.238 78 K C 0.777 177.397 176.600 0.034 0.000 1.068 78 K CA -0.649 55.623 56.287 -0.024 0.000 0.925 78 K CB 0.751 33.243 32.500 -0.012 0.000 1.286 78 K HN 0.252 nan 8.250 nan 0.000 0.500 79 E N 1.265 121.491 120.200 0.044 0.000 2.150 79 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 79 E C -0.429 176.228 176.600 0.096 0.000 0.985 79 E CA 1.073 57.523 56.400 0.083 0.000 0.814 79 E CB -0.053 29.679 29.700 0.054 0.000 0.752 79 E HN 0.561 nan 8.360 nan 0.000 0.466 80 D N 0.794 121.225 120.400 0.051 0.000 2.522 80 D HA 0.042 4.682 4.640 -0.000 0.000 0.218 80 D C -0.742 175.566 176.300 0.013 0.000 1.149 80 D CA -0.230 53.782 54.000 0.021 0.000 0.981 80 D CB 0.245 41.045 40.800 -0.000 0.000 1.041 80 D HN 0.046 nan 8.370 nan 0.000 0.518 81 S N 1.014 116.663 115.700 -0.086 0.000 2.568 81 S HA 0.844 5.314 4.470 -0.000 0.000 0.293 81 S C -0.563 173.814 174.600 -0.371 0.000 1.089 81 S CA -0.860 57.121 58.200 -0.365 0.000 0.945 81 S CB 1.576 64.562 63.200 -0.357 0.000 1.077 81 S HN 0.422 nan 8.310 nan 0.000 0.485 82 F N -1.588 118.057 119.950 -0.509 0.000 2.745 82 F HA 0.812 5.338 4.527 -0.000 0.000 0.316 82 F C -1.882 173.487 175.800 -0.718 0.000 1.155 82 F CA -2.185 55.343 58.000 -0.788 0.000 0.937 82 F CB 0.414 38.674 39.000 -1.233 0.000 1.361 82 F HN 0.494 nan 8.300 nan 0.000 0.472 83 F N 1.022 121.006 119.950 0.056 0.000 2.421 83 F HA 0.697 5.224 4.527 0.000 0.000 0.337 83 F C 0.927 176.803 175.800 0.128 0.000 1.105 83 F CA -0.712 57.311 58.000 0.039 0.000 1.049 83 F CB 1.716 40.707 39.000 -0.015 0.000 1.139 83 F HN 0.826 nan 8.300 nan 0.000 0.479 84 G N 1.229 110.188 108.800 0.265 0.000 2.476 84 G HA2 0.494 4.454 3.960 -0.000 0.000 0.286 84 G HA3 0.494 4.454 3.960 -0.000 0.000 0.286 84 G C -1.157 173.797 174.900 0.090 0.000 1.177 84 G CA -0.544 44.658 45.100 0.170 0.000 0.870 84 G HN 0.462 nan 8.290 nan 0.000 0.528 85 V N 1.192 121.129 119.914 0.038 0.000 2.370 85 V HA 0.189 4.309 4.120 -0.000 0.000 0.279 85 V C 1.109 177.194 176.094 -0.016 0.000 1.029 85 V CA -0.262 62.038 62.300 -0.000 0.000 0.870 85 V CB 1.199 33.023 31.823 0.001 0.000 0.984 85 V HN 1.007 nan 8.190 nan 0.000 0.451 86 Q N 3.744 123.513 119.800 -0.053 0.000 2.089 86 Q HA 0.023 4.363 4.340 -0.000 0.000 0.195 86 Q C 0.336 176.318 176.000 -0.029 0.000 0.963 86 Q CA 1.221 56.994 55.803 -0.051 0.000 0.834 86 Q CB 0.496 29.176 28.738 -0.096 0.000 0.906 86 Q HN 0.928 nan 8.270 nan 0.000 0.452 87 E N -0.712 119.470 120.200 -0.030 0.000 2.375 87 E HA 0.389 4.739 4.350 -0.000 0.000 0.280 87 E C -1.268 175.357 176.600 0.043 0.000 0.972 87 E CA -0.595 55.812 56.400 0.012 0.000 0.782 87 E CB 1.061 30.778 29.700 0.028 0.000 1.229 87 E HN 0.096 nan 8.360 nan 0.000 0.439 88 I N 2.996 123.600 120.570 0.056 0.000 2.297 88 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 88 I C -0.375 175.806 176.117 0.108 0.000 1.033 88 I CA -0.722 60.624 61.300 0.076 0.000 1.253 88 I CB 0.517 38.548 38.000 0.052 0.000 1.396 88 I HN 0.453 nan 8.210 nan 0.000 0.476 89 I N 7.655 128.317 120.570 0.153 0.000 2.328 89 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 89 I C -0.133 176.142 176.117 0.262 0.000 1.012 89 I CA -0.310 61.104 61.300 0.189 0.000 1.195 89 I CB 1.051 39.157 38.000 0.176 0.000 1.350 89 I HN 0.429 nan 8.210 nan 0.000 0.464 90 I N 5.182 125.895 120.570 0.238 0.000 2.377 90 I HA 0.221 4.391 4.170 -0.000 0.000 0.293 90 I C 0.592 176.890 176.117 0.302 0.000 0.987 90 I CA -0.776 60.655 61.300 0.218 0.000 1.185 90 I CB 1.223 39.296 38.000 0.122 0.000 1.341 90 I HN 0.529 nan 8.210 nan 0.000 0.455 91 H N 6.251 125.371 119.070 0.083 0.000 3.125 91 H HA -0.080 4.475 4.556 -0.000 0.000 0.310 91 H C 0.351 175.713 175.328 0.056 0.000 0.980 91 H CA 0.635 56.620 56.048 -0.106 0.000 1.422 91 H CB 0.809 30.226 29.762 -0.576 0.000 1.432 91 H HN 0.614 nan 8.280 nan 0.000 0.577 92 D N 3.585 123.942 120.400 -0.072 0.000 2.271 92 D HA -0.164 4.476 4.640 -0.000 0.000 0.207 92 D C 1.347 177.660 176.300 0.021 0.000 0.983 92 D CA 1.176 55.178 54.000 0.004 0.000 0.878 92 D CB 0.173 40.957 40.800 -0.026 0.000 0.920 92 D HN 0.668 nan 8.370 nan 0.000 0.479 93 Q N -0.899 118.961 119.800 0.100 0.000 2.246 93 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 93 Q C -0.342 175.556 176.000 -0.170 0.000 0.883 93 Q CA -0.375 55.357 55.803 -0.119 0.000 0.952 93 Q CB 0.368 28.866 28.738 -0.401 0.000 1.078 93 Q HN 0.253 nan 8.270 nan 0.000 0.493 94 Y N 0.229 120.520 120.300 -0.014 0.000 2.336 94 Y HA 0.090 4.639 4.550 -0.000 0.000 0.331 94 Y C 0.728 176.633 175.900 0.009 0.000 1.211 94 Y CA 0.799 58.916 58.100 0.028 0.000 1.346 94 Y CB 0.863 39.363 38.460 0.066 0.000 1.271 94 Y HN -0.172 nan 8.280 nan 0.000 0.538 95 K N 2.959 122.670 120.400 -1.148 0.000 2.929 95 K HA 0.310 4.629 4.320 -0.000 0.000 0.188 95 K C -1.133 174.904 176.600 -0.939 0.000 1.654 95 K CA 0.005 55.805 56.287 -0.812 0.000 1.349 95 K CB 0.697 32.984 32.500 -0.356 0.000 1.879 95 K HN 0.742 nan 8.250 nan 0.000 0.626 96 M N 0.594 119.709 119.600 -0.808 0.000 2.284 96 M HA 0.287 4.767 4.480 -0.000 0.000 0.281 96 M C 0.082 176.316 176.300 -0.110 0.000 1.083 96 M CA -0.297 54.783 55.300 -0.365 0.000 0.965 96 M CB 2.104 34.562 32.600 -0.237 0.000 1.717 96 M HN 0.223 nan 8.290 nan 0.000 0.479 97 A N 2.577 125.465 122.820 0.112 0.000 1.882 97 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 97 A C 1.382 178.881 177.584 -0.142 0.000 1.253 97 A CA 2.689 54.790 52.037 0.106 0.000 0.664 97 A CB -0.590 18.362 19.000 -0.080 0.000 0.838 97 A HN 0.924 nan 8.150 nan 0.000 0.460 98 E N 0.128 119.995 120.200 -0.555 0.000 2.273 98 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 98 E C 1.988 178.416 176.600 -0.287 0.000 1.002 98 E CA 1.395 57.280 56.400 -0.858 0.000 0.828 98 E CB -0.265 28.836 29.700 -0.998 0.000 0.747 98 E HN 0.574 nan 8.360 nan 0.000 0.491 99 S N -0.736 114.885 115.700 -0.132 0.000 2.558 99 S HA 0.328 4.798 4.470 -0.000 0.000 0.217 99 S C 0.753 175.391 174.600 0.064 0.000 0.975 99 S CA 0.301 58.496 58.200 -0.008 0.000 0.912 99 S CB 0.327 63.529 63.200 0.003 0.000 0.776 99 S HN 0.503 nan 8.310 nan 0.000 0.526 100 G N 0.419 109.268 108.800 0.082 0.000 2.582 100 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.222 100 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.222 100 G C -0.307 174.670 174.900 0.129 0.000 1.311 100 G CA -0.411 44.696 45.100 0.011 0.000 0.915 100 G HN 0.347 nan 8.290 nan 0.000 0.528 101 Y N -1.873 118.469 120.300 0.071 0.000 4.604 101 Y HA -0.194 4.356 4.550 -0.000 0.000 0.230 101 Y C 1.042 176.864 175.900 -0.130 0.000 1.066 101 Y CA 1.139 59.156 58.100 -0.138 0.000 1.990 101 Y CB -1.347 37.084 38.460 -0.048 0.000 1.619 101 Y HN 0.739 nan 8.280 nan 0.000 0.649 102 D N 1.791 122.205 120.400 0.023 0.000 2.688 102 D HA 0.358 4.998 4.640 -0.000 0.000 0.228 102 D C -0.161 175.996 176.300 -0.239 0.000 1.116 102 D CA 0.411 54.361 54.000 -0.083 0.000 1.023 102 D CB -0.373 40.503 40.800 0.126 0.000 1.100 102 D HN 0.466 nan 8.370 nan 0.000 0.487 103 I N 0.638 120.977 120.570 -0.385 0.000 2.686 103 I HA 0.679 4.848 4.170 -0.000 0.000 0.295 103 I C -1.590 174.412 176.117 -0.192 0.000 1.114 103 I CA -0.629 60.466 61.300 -0.341 0.000 1.038 103 I CB 1.734 39.348 38.000 -0.643 0.000 1.238 103 I HN 0.195 nan 8.210 nan 0.000 0.420 104 A N 7.098 129.922 122.820 0.007 0.000 2.587 104 A HA 0.834 5.154 4.320 -0.000 0.000 0.293 104 A C -2.078 175.656 177.584 0.251 0.000 1.087 104 A CA -0.577 51.557 52.037 0.161 0.000 0.692 104 A CB 1.807 20.824 19.000 0.029 0.000 1.291 104 A HN 0.645 nan 8.150 nan 0.000 0.407 105 L N 0.837 122.234 121.223 0.291 0.000 2.362 105 L HA 0.587 4.927 4.340 -0.000 0.000 0.271 105 L C -1.120 175.908 176.870 0.264 0.000 1.002 105 L CA -0.524 54.480 54.840 0.274 0.000 0.818 105 L CB 1.922 44.107 42.059 0.209 0.000 1.298 105 L HN 0.608 nan 8.230 nan 0.000 0.420 106 L N 3.665 125.046 121.223 0.263 0.000 2.319 106 L HA 0.444 4.784 4.340 -0.000 0.000 0.281 106 L C -0.182 176.703 176.870 0.024 0.000 1.005 106 L CA -0.523 54.398 54.840 0.135 0.000 0.828 106 L CB 1.632 43.737 42.059 0.077 0.000 1.227 106 L HN 0.506 nan 8.230 nan 0.000 0.415 107 K N 5.095 125.401 120.400 -0.156 0.000 2.284 107 K HA 0.408 4.728 4.320 -0.000 0.000 0.287 107 K C -0.556 175.787 176.600 -0.427 0.000 1.081 107 K CA -0.539 55.322 56.287 -0.710 0.000 0.910 107 K CB 0.635 32.744 32.500 -0.653 0.000 1.088 107 K HN 0.565 nan 8.250 nan 0.000 0.478 108 L N 3.866 124.810 121.223 -0.464 0.000 2.416 108 L HA 0.022 4.362 4.340 -0.000 0.000 0.272 108 L C 1.577 178.324 176.870 -0.205 0.000 1.161 108 L CA -0.221 54.462 54.840 -0.261 0.000 0.845 108 L CB 0.800 42.671 42.059 -0.313 0.000 1.119 108 L HN 0.759 nan 8.230 nan 0.000 0.464 109 E N 1.415 121.570 120.200 -0.074 0.000 2.097 109 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 109 E C 0.608 177.186 176.600 -0.037 0.000 1.000 109 E CA 1.694 58.069 56.400 -0.043 0.000 0.804 109 E CB 0.234 29.942 29.700 0.013 0.000 0.740 109 E HN 0.827 nan 8.360 nan 0.000 0.454 110 T N -3.982 110.588 114.554 0.027 0.000 2.910 110 T HA 0.536 4.886 4.350 -0.000 0.000 0.287 110 T C 0.021 174.710 174.700 -0.019 0.000 1.050 110 T CA -0.914 61.211 62.100 0.041 0.000 1.011 110 T CB 1.642 70.581 68.868 0.118 0.000 1.195 110 T HN -0.170 nan 8.240 nan 0.000 0.540 111 T N 1.192 115.737 114.554 -0.014 0.000 2.909 111 T HA 0.522 4.872 4.350 -0.000 0.000 0.286 111 T C -0.112 174.566 174.700 -0.037 0.000 1.002 111 T CA -0.492 61.549 62.100 -0.098 0.000 1.074 111 T CB 0.992 69.809 68.868 -0.085 0.000 0.984 111 T HN 0.547 nan 8.240 nan 0.000 0.495 112 V N 4.527 124.326 119.914 -0.193 0.000 2.461 112 V HA 0.207 4.327 4.120 -0.000 0.000 0.275 112 V C 0.617 176.753 176.094 0.068 0.000 1.047 112 V CA -0.775 61.502 62.300 -0.039 0.000 0.955 112 V CB 0.781 32.560 31.823 -0.074 0.000 0.988 112 V HN 0.746 nan 8.190 nan 0.000 0.471 113 N N 4.071 122.874 118.700 0.173 0.000 2.406 113 N HA 0.217 4.957 4.740 -0.000 0.000 0.251 113 N C -0.712 174.943 175.510 0.242 0.000 1.069 113 N CA -0.323 52.786 53.050 0.098 0.000 0.947 113 N CB 0.691 39.233 38.487 0.092 0.000 1.111 113 N HN 0.463 nan 8.380 nan 0.000 0.497 114 Y N 1.367 121.706 120.300 0.064 0.000 2.610 114 Y HA 0.063 4.613 4.550 -0.000 0.000 0.332 114 Y C 1.651 177.586 175.900 0.058 0.000 1.201 114 Y CA -0.537 57.602 58.100 0.066 0.000 1.465 114 Y CB -0.003 38.491 38.460 0.058 0.000 1.283 114 Y HN 0.418 nan 8.280 nan 0.000 0.563 115 T N -2.275 112.407 114.554 0.213 0.000 2.665 115 T HA 0.248 4.598 4.350 -0.000 0.000 0.303 115 T C 0.310 175.056 174.700 0.077 0.000 1.334 115 T CA -0.859 61.315 62.100 0.122 0.000 1.011 115 T CB 1.322 70.249 68.868 0.099 0.000 1.573 115 T HN 0.310 nan 8.240 nan 0.000 0.492 116 D N 0.609 121.036 120.400 0.044 0.000 2.309 116 D HA 0.025 4.665 4.640 -0.000 0.000 0.212 116 D C 1.502 177.795 176.300 -0.012 0.000 0.968 116 D CA 1.046 55.051 54.000 0.008 0.000 0.882 116 D CB -0.049 40.746 40.800 -0.008 0.000 0.918 116 D HN 0.490 nan 8.370 nan 0.000 0.503 117 S N -0.525 115.185 115.700 0.017 0.000 2.523 117 S HA 0.120 4.590 4.470 -0.000 0.000 0.217 117 S C 0.488 175.119 174.600 0.050 0.000 0.996 117 S CA -0.207 58.002 58.200 0.014 0.000 0.921 117 S CB 0.931 64.151 63.200 0.033 0.000 0.829 117 S HN 0.189 nan 8.310 nan 0.000 0.495 118 Q N 1.161 121.007 119.800 0.077 0.000 2.786 118 Q HA 0.463 4.803 4.340 -0.000 0.000 0.240 118 Q C -0.709 175.311 176.000 0.032 0.000 0.928 118 Q CA -0.156 55.714 55.803 0.112 0.000 0.721 118 Q CB 1.669 30.529 28.738 0.203 0.000 1.318 118 Q HN 0.179 nan 8.270 nan 0.000 0.474 122 I N 0.921 121.356 120.570 -0.225 0.000 2.499 122 I HA 0.386 4.556 4.170 -0.000 0.000 0.296 122 I C 0.134 176.061 176.117 -0.316 0.000 0.992 122 I CA -0.474 60.471 61.300 -0.591 0.000 1.297 122 I CB 0.970 38.234 38.000 -1.227 0.000 1.410 122 I HN 0.473 nan 8.210 nan 0.000 0.507 123 C N 6.889 126.005 119.300 -0.307 0.000 2.605 123 C HA 0.331 4.791 4.460 -0.000 0.000 0.404 123 C C 0.530 175.500 174.990 -0.033 0.000 1.284 123 C CA -0.616 58.310 59.018 -0.153 0.000 2.199 123 C CB 0.036 27.648 27.740 -0.213 0.000 2.647 123 C HN 0.576 nan 8.230 nan 0.000 0.604 124 L N 3.541 124.802 121.223 0.063 0.000 2.456 124 L HA 0.312 4.652 4.340 -0.000 0.000 0.257 124 L C -1.956 175.042 176.870 0.213 0.000 1.162 124 L CA -1.336 53.568 54.840 0.107 0.000 0.808 124 L CB 0.213 42.319 42.059 0.078 0.000 1.136 124 L HN 0.379 nan 8.230 nan 0.000 0.466 125 P HA -0.003 nan 4.420 nan 0.000 0.269 125 P C -0.853 176.460 177.300 0.021 0.000 1.209 125 P CA -0.158 62.964 63.100 0.036 0.000 0.776 125 P CB 0.744 32.470 31.700 0.043 0.000 0.876 126 S N 1.943 117.606 115.700 -0.061 0.000 2.448 126 S HA 0.066 4.536 4.470 -0.000 0.000 0.279 126 S C 1.234 175.831 174.600 -0.005 0.000 1.195 126 S CA -0.449 57.739 58.200 -0.020 0.000 1.051 126 S CB -0.307 62.862 63.200 -0.051 0.000 0.948 126 S HN 0.352 nan 8.310 nan 0.000 0.493 127 K N 3.772 124.181 120.400 0.016 0.000 2.520 127 K HA -0.067 4.253 4.320 -0.000 0.000 0.197 127 K C 1.082 177.685 176.600 0.005 0.000 1.044 127 K CA 0.760 57.058 56.287 0.019 0.000 0.938 127 K CB -0.528 31.987 32.500 0.026 0.000 0.767 127 K HN 0.771 nan 8.250 nan 0.000 0.481 134 T N -3.555 111.070 114.554 0.118 0.000 3.016 134 T HA 0.176 4.526 4.350 -0.000 0.000 0.271 134 T C -0.206 174.521 174.700 0.045 0.000 0.968 134 T CA 0.101 62.228 62.100 0.044 0.000 0.891 134 T CB 0.555 69.433 68.868 0.017 0.000 1.149 134 T HN 0.378 nan 8.240 nan 0.000 0.524 135 D N 1.471 121.925 120.400 0.090 0.000 2.483 135 D HA 0.397 5.037 4.640 -0.000 0.000 0.281 135 D C -1.112 175.312 176.300 0.207 0.000 1.174 135 D CA -0.484 53.597 54.000 0.134 0.000 0.938 135 D CB -0.090 40.778 40.800 0.112 0.000 1.002 135 D HN 0.303 nan 8.370 nan 0.000 0.501 136 c N 2.632 121.288 118.600 0.093 0.000 2.351 136 c HA 0.650 5.220 4.570 -0.000 0.000 0.326 136 c C -0.613 173.491 174.090 0.024 0.000 1.272 136 c CA -0.807 55.595 56.329 0.121 0.000 1.650 136 c CB -0.136 42.346 42.510 -0.047 0.000 2.257 136 c HN 0.500 nan 8.230 nan 0.000 0.505 137 W N 1.515 122.895 121.300 0.134 0.000 2.844 137 W HA 0.684 5.344 4.660 -0.000 0.000 0.340 137 W C -0.492 175.938 176.519 -0.148 0.000 1.093 137 W CA -0.662 56.699 57.345 0.026 0.000 1.212 137 W CB 1.266 30.782 29.460 0.094 0.000 1.422 137 W HN 0.423 nan 8.180 nan 0.000 0.515 138 V N 3.289 123.220 119.914 0.028 0.000 2.555 138 V HA 0.849 4.969 4.120 -0.000 0.000 0.302 138 V C -0.447 175.548 176.094 -0.164 0.000 1.038 138 V CA -0.386 61.885 62.300 -0.050 0.000 0.887 138 V CB 1.651 33.500 31.823 0.042 0.000 0.991 138 V HN 0.618 nan 8.190 nan 0.000 0.434 139 T N 2.457 116.851 114.554 -0.267 0.000 2.896 139 T HA 0.992 5.342 4.350 -0.000 0.000 0.297 139 T C -0.206 174.299 174.700 -0.326 0.000 1.108 139 T CA -0.216 61.631 62.100 -0.422 0.000 1.004 139 T CB 1.796 70.155 68.868 -0.847 0.000 1.159 139 T HN 1.729 nan 8.240 nan 0.000 0.499 140 G N -0.514 108.017 108.800 -0.448 0.000 2.320 140 G HA2 0.341 4.301 3.960 -0.000 0.000 0.297 140 G HA3 0.341 4.301 3.960 -0.000 0.000 0.297 140 G C -1.359 173.245 174.900 -0.494 0.000 1.344 140 G CA -0.812 44.046 45.100 -0.405 0.000 0.851 140 G HN 0.680 nan 8.290 nan 0.000 0.567 141 W N 1.315 122.555 121.300 -0.100 0.000 3.102 141 W HA 0.396 5.056 4.660 -0.000 0.000 0.401 141 W C 1.174 177.655 176.519 -0.064 0.000 1.070 141 W CA -0.127 57.128 57.345 -0.149 0.000 1.921 141 W CB 0.701 29.944 29.460 -0.362 0.000 1.118 141 W HN 0.850 nan 8.180 nan 0.000 0.647 142 G N 0.319 109.216 108.800 0.162 0.000 2.590 142 G HA2 0.027 3.987 3.960 -0.000 0.000 0.276 142 G HA3 0.027 3.987 3.960 -0.000 0.000 0.276 142 G C -0.872 174.228 174.900 0.333 0.000 1.337 142 G CA -0.208 45.038 45.100 0.244 0.000 1.030 142 G HN -0.069 nan 8.290 nan 0.000 0.534 143 Y N -0.845 119.486 120.300 0.050 0.000 2.397 143 Y HA 0.250 4.800 4.550 -0.000 0.000 0.335 143 Y C 1.908 177.824 175.900 0.027 0.000 1.213 143 Y CA -0.476 57.647 58.100 0.038 0.000 1.391 143 Y CB 1.067 39.551 38.460 0.039 0.000 1.293 143 Y HN 0.418 nan 8.280 nan 0.000 0.557 144 R N 1.189 121.766 120.500 0.128 0.000 2.310 144 R HA 0.111 4.451 4.340 -0.000 0.000 0.202 144 R C -0.130 176.221 176.300 0.086 0.000 0.933 144 R CA 0.327 56.472 56.100 0.075 0.000 1.054 144 R CB 0.161 30.476 30.300 0.026 0.000 0.985 144 R HN 0.701 nan 8.270 nan 0.000 0.489 145 K N -2.300 118.184 120.400 0.140 0.000 3.328 145 K HA 0.131 4.451 4.320 -0.000 0.000 0.347 145 K C -1.549 175.176 176.600 0.209 0.000 1.043 145 K CA -0.957 55.408 56.287 0.129 0.000 0.775 145 K CB 0.184 32.728 32.500 0.074 0.000 1.452 145 K HN -0.168 nan 8.250 nan 0.000 0.441 149 D N 0.761 121.195 120.400 0.057 0.000 2.466 149 D HA 0.380 5.020 4.640 -0.000 0.000 0.271 149 D C -0.627 175.177 176.300 -0.826 0.000 1.193 149 D CA -0.103 53.706 54.000 -0.320 0.000 1.103 149 D CB 0.845 41.469 40.800 -0.294 0.000 1.184 149 D HN 0.093 nan 8.370 nan 0.000 0.593 150 K N -0.311 119.466 120.400 -1.039 0.000 2.536 150 K HA 0.387 4.707 4.320 -0.000 0.000 0.269 150 K C -0.552 175.689 176.600 -0.598 0.000 0.965 150 K CA -0.934 54.860 56.287 -0.822 0.000 0.860 150 K CB 1.303 33.622 32.500 -0.302 0.000 1.423 150 K HN 0.432 nan 8.250 nan 0.000 0.438 151 I N 2.202 122.667 120.570 -0.175 0.000 2.826 151 I HA -0.091 4.079 4.170 -0.000 0.000 0.295 151 I C -0.358 175.763 176.117 0.006 0.000 1.213 151 I CA 0.281 61.613 61.300 0.053 0.000 1.436 151 I CB 0.621 38.674 38.000 0.088 0.000 1.348 151 I HN 0.572 nan 8.210 nan 0.000 0.570 152 Q N 5.902 125.751 119.800 0.082 0.000 2.368 152 Q HA 0.062 4.402 4.340 -0.000 0.000 0.237 152 Q C 0.303 176.416 176.000 0.188 0.000 0.987 152 Q CA -0.014 55.849 55.803 0.100 0.000 0.896 152 Q CB 1.075 29.870 28.738 0.096 0.000 1.241 152 Q HN 0.791 nan 8.270 nan 0.000 0.485 153 N N 0.084 118.866 118.700 0.137 0.000 2.197 153 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 153 N C -0.394 175.284 175.510 0.279 0.000 1.030 153 N CA 0.860 53.990 53.050 0.133 0.000 0.851 153 N CB 0.421 38.943 38.487 0.058 0.000 1.003 153 N HN 0.367 nan 8.380 nan 0.000 0.430 154 T N 1.842 116.524 114.554 0.213 0.000 2.771 154 T HA 0.257 4.607 4.350 -0.000 0.000 0.291 154 T C -0.227 174.512 174.700 0.064 0.000 0.954 154 T CA -0.616 61.599 62.100 0.191 0.000 1.045 154 T CB 0.935 69.852 68.868 0.081 0.000 0.917 154 T HN 0.193 nan 8.240 nan 0.000 0.484 155 L N 3.780 124.971 121.223 -0.053 0.000 2.578 155 L HA 0.134 4.474 4.340 -0.000 0.000 0.279 155 L C 0.159 176.787 176.870 -0.403 0.000 1.227 155 L CA 0.623 55.008 54.840 -0.759 0.000 0.900 155 L CB 0.273 41.928 42.059 -0.672 0.000 1.144 155 L HN 0.594 nan 8.230 nan 0.000 0.496 156 Q N 3.844 123.375 119.800 -0.449 0.000 2.297 156 Q HA 0.665 5.005 4.340 -0.000 0.000 0.268 156 Q C -1.258 174.612 176.000 -0.217 0.000 1.045 156 Q CA -0.583 55.091 55.803 -0.216 0.000 0.861 156 Q CB 1.531 30.185 28.738 -0.140 0.000 1.344 156 Q HN 0.689 nan 8.270 nan 0.000 0.452 157 K N -0.065 120.303 120.400 -0.054 0.000 2.508 157 K HA 0.954 5.274 4.320 -0.000 0.000 0.260 157 K C -1.838 174.892 176.600 0.217 0.000 0.949 157 K CA -1.138 55.162 56.287 0.023 0.000 0.834 157 K CB 1.905 34.490 32.500 0.141 0.000 1.365 157 K HN 0.500 nan 8.250 nan 0.000 0.437 158 A N 1.815 124.804 122.820 0.281 0.000 2.540 158 A HA 0.415 4.735 4.320 -0.000 0.000 0.297 158 A C -1.647 175.870 177.584 -0.112 0.000 1.056 158 A CA -0.883 51.241 52.037 0.145 0.000 0.700 158 A CB 1.671 20.710 19.000 0.065 0.000 1.280 158 A HN 0.750 nan 8.150 nan 0.000 0.398 159 K N 2.579 122.610 120.400 -0.615 0.000 2.297 159 K HA 0.576 4.896 4.320 -0.000 0.000 0.286 159 K C -0.848 175.546 176.600 -0.344 0.000 1.053 159 K CA -0.202 55.455 56.287 -1.051 0.000 0.940 159 K CB 0.344 32.010 32.500 -1.391 0.000 1.019 159 K HN 0.573 nan 8.250 nan 0.000 0.475 160 I N 6.259 126.609 120.570 -0.366 0.000 2.582 160 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 160 I C -2.363 173.487 176.117 -0.445 0.000 1.066 160 I CA -2.576 58.490 61.300 -0.390 0.000 1.053 160 I CB 1.552 39.401 38.000 -0.253 0.000 1.241 160 I HN 0.617 nan 8.210 nan 0.000 0.421 161 P HA 0.389 nan 4.420 nan 0.000 0.282 161 P C -0.603 176.526 177.300 -0.285 0.000 1.249 161 P CA -0.522 62.349 63.100 -0.381 0.000 0.806 161 P CB 1.567 33.028 31.700 -0.400 0.000 0.984 162 L N 1.718 122.834 121.223 -0.178 0.000 2.436 162 L HA 0.329 4.669 4.340 -0.000 0.000 0.265 162 L C 0.389 177.190 176.870 -0.115 0.000 1.168 162 L CA -0.636 54.122 54.840 -0.137 0.000 0.815 162 L CB 0.704 42.719 42.059 -0.075 0.000 1.109 162 L HN 0.129 nan 8.230 nan 0.000 0.462 163 V N 0.206 120.065 119.914 -0.091 0.000 2.604 163 V HA 0.270 4.389 4.120 -0.000 0.000 0.305 163 V C 0.268 176.333 176.094 -0.048 0.000 1.043 163 V CA -0.747 61.513 62.300 -0.067 0.000 0.888 163 V CB 2.149 33.938 31.823 -0.057 0.000 0.995 163 V HN 0.913 nan 8.190 nan 0.000 0.429 164 T N 1.241 115.772 114.554 -0.038 0.000 2.900 164 T HA 0.098 4.448 4.350 -0.000 0.000 0.307 164 T C 1.060 175.748 174.700 -0.020 0.000 1.065 164 T CA -0.039 62.042 62.100 -0.032 0.000 1.105 164 T CB 0.431 69.284 68.868 -0.024 0.000 0.979 164 T HN 0.572 nan 8.240 nan 0.000 0.544 165 N N 0.955 119.639 118.700 -0.025 0.000 2.061 165 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 165 N C 1.919 177.441 175.510 0.019 0.000 1.030 165 N CA 1.438 54.483 53.050 -0.008 0.000 0.856 165 N CB -0.259 38.215 38.487 -0.021 0.000 1.023 165 N HN 0.690 nan 8.380 nan 0.000 0.424 166 E N 0.855 121.065 120.200 0.017 0.000 2.049 166 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 166 E C 1.763 178.376 176.600 0.022 0.000 1.007 166 E CA 1.219 57.633 56.400 0.023 0.000 0.809 166 E CB -0.189 29.520 29.700 0.015 0.000 0.749 166 E HN 0.521 nan 8.360 nan 0.000 0.450 167 E N -0.270 119.936 120.200 0.009 0.000 2.077 167 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 167 E C 2.274 178.882 176.600 0.014 0.000 0.989 167 E CA 1.009 57.410 56.400 0.002 0.000 0.800 167 E CB -0.196 29.497 29.700 -0.013 0.000 0.746 167 E HN 0.251 nan 8.360 nan 0.000 0.452 168 c N 0.787 119.407 118.600 0.033 0.000 2.446 168 c HA -0.120 4.450 4.570 -0.000 0.000 0.277 168 c C 2.784 176.967 174.090 0.156 0.000 1.275 168 c CA 1.200 57.581 56.329 0.086 0.000 1.727 168 c CB -0.561 41.998 42.510 0.082 0.000 2.010 168 c HN 0.395 nan 8.230 nan 0.000 0.486 169 Q N 1.167 121.041 119.800 0.124 0.000 2.226 169 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 169 Q C 2.110 178.185 176.000 0.125 0.000 0.975 169 Q CA 1.979 57.871 55.803 0.148 0.000 0.866 169 Q CB -0.470 28.329 28.738 0.101 0.000 0.915 169 Q HN 0.740 nan 8.270 nan 0.000 0.440 170 K N -0.666 119.775 120.400 0.069 0.000 2.155 170 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 170 K C 1.551 178.154 176.600 0.004 0.000 1.052 170 K CA 0.905 57.212 56.287 0.033 0.000 0.948 170 K CB 0.104 32.611 32.500 0.012 0.000 0.728 170 K HN 0.057 nan 8.250 nan 0.000 0.448 171 R N -1.027 119.451 120.500 -0.037 0.000 2.317 171 R HA 0.137 4.476 4.340 -0.000 0.000 0.208 171 R C -0.663 175.442 176.300 -0.325 0.000 0.914 171 R CA 0.158 56.140 56.100 -0.197 0.000 1.060 171 R CB 0.414 30.535 30.300 -0.298 0.000 1.015 171 R HN 0.087 nan 8.270 nan 0.000 0.498 172 Y N -1.736 118.627 120.300 0.106 0.000 2.433 172 Y HA 0.237 4.787 4.550 -0.000 0.000 0.337 172 Y C 1.168 177.179 175.900 0.184 0.000 1.026 172 Y CA -0.876 57.349 58.100 0.209 0.000 1.037 172 Y CB 2.255 40.866 38.460 0.252 0.000 1.245 172 Y HN 0.085 nan 8.280 nan 0.000 0.443 173 G N 1.777 110.599 108.800 0.038 0.000 2.340 173 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.302 173 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.302 173 G C 0.048 174.712 174.900 -0.394 0.000 1.027 173 G CA 1.314 46.306 45.100 -0.181 0.000 0.695 173 G HN 0.708 nan 8.290 nan 0.000 0.541 174 H N -1.126 118.012 119.070 0.113 0.000 2.894 174 H HA 0.419 4.975 4.556 -0.000 0.000 0.368 174 H C -0.345 175.036 175.328 0.087 0.000 1.181 174 H CA -0.896 55.198 56.048 0.077 0.000 1.146 174 H CB 1.293 31.113 29.762 0.095 0.000 1.839 174 H HN 0.079 nan 8.280 nan 0.000 0.557 175 K N 2.016 122.533 120.400 0.194 0.000 2.268 175 K HA 0.276 4.596 4.320 -0.000 0.000 0.276 175 K C -0.396 176.295 176.600 0.152 0.000 1.080 175 K CA -0.535 55.833 56.287 0.134 0.000 0.910 175 K CB 0.843 33.393 32.500 0.083 0.000 1.163 175 K HN 0.238 nan 8.250 nan 0.000 0.465 176 I N 4.392 125.051 120.570 0.148 0.000 2.287 176 I HA 0.020 4.190 4.170 -0.000 0.000 0.290 176 I C 1.189 177.355 176.117 0.081 0.000 1.069 176 I CA -0.205 61.170 61.300 0.124 0.000 1.237 176 I CB -0.119 37.954 38.000 0.122 0.000 1.418 176 I HN 0.613 nan 8.210 nan 0.000 0.481 177 T N 1.704 116.296 114.554 0.064 0.000 2.770 177 T HA 0.137 4.487 4.350 -0.000 0.000 0.281 177 T C 1.289 176.009 174.700 0.033 0.000 0.981 177 T CA -0.126 62.003 62.100 0.048 0.000 0.955 177 T CB 1.117 69.993 68.868 0.013 0.000 1.060 177 T HN 0.569 nan 8.240 nan 0.000 0.531 178 H N 0.178 119.225 119.070 -0.038 0.000 2.546 178 H HA 0.080 4.636 4.556 0.000 0.000 0.277 178 H C 1.234 176.517 175.328 -0.075 0.000 1.004 178 H CA 0.739 56.759 56.048 -0.047 0.000 1.231 178 H CB 0.255 29.987 29.762 -0.050 0.000 1.382 178 H HN 0.468 nan 8.280 nan 0.000 0.580 179 K N 0.111 120.478 120.400 -0.055 0.000 2.444 179 K HA 0.114 4.434 4.320 -0.000 0.000 0.193 179 K C 0.497 177.074 176.600 -0.038 0.000 1.024 179 K CA 0.234 56.455 56.287 -0.111 0.000 1.077 179 K CB 0.634 32.994 32.500 -0.234 0.000 0.833 179 K HN 0.329 nan 8.250 nan 0.000 0.517 180 M N 0.365 119.936 119.600 -0.048 0.000 2.724 180 M HA 0.493 4.973 4.480 -0.000 0.000 0.310 180 M C -0.685 175.584 176.300 -0.052 0.000 1.217 180 M CA -0.808 54.480 55.300 -0.020 0.000 0.894 180 M CB 2.463 35.062 32.600 -0.002 0.000 1.719 180 M HN -0.135 nan 8.290 nan 0.000 0.479 181 I N 0.741 121.296 120.570 -0.025 0.000 2.644 181 I HA 0.464 4.634 4.170 -0.000 0.000 0.291 181 I C -1.607 174.517 176.117 0.011 0.000 1.180 181 I CA -0.469 60.811 61.300 -0.033 0.000 1.040 181 I CB 1.346 39.321 38.000 -0.042 0.000 1.255 181 I HN 0.774 nan 8.210 nan 0.000 0.422 182 c N 5.931 124.523 118.600 -0.015 0.000 2.391 182 c HA 0.976 5.546 4.570 -0.000 0.000 0.339 182 c C 0.239 174.321 174.090 -0.013 0.000 1.205 182 c CA -0.447 55.894 56.329 0.020 0.000 1.937 182 c CB 0.732 43.239 42.510 -0.003 0.000 2.341 182 c HN 0.822 nan 8.230 nan 0.000 0.516 183 A N 1.417 124.260 122.820 0.037 0.000 2.427 183 A HA 0.760 5.080 4.320 -0.000 0.000 0.298 183 A C -1.703 175.850 177.584 -0.051 0.000 1.036 183 A CA -0.358 51.629 52.037 -0.082 0.000 0.701 183 A CB 0.650 19.506 19.000 -0.239 0.000 1.250 183 A HN 0.773 nan 8.150 nan 0.000 0.412 184 Y N 1.103 121.382 120.300 -0.035 0.000 2.342 184 Y HA 0.444 4.994 4.550 0.000 0.000 0.334 184 Y C 1.658 177.537 175.900 -0.035 0.000 1.067 184 Y CA -0.443 57.634 58.100 -0.039 0.000 1.128 184 Y CB 1.692 40.127 38.460 -0.041 0.000 1.200 184 Y HN 0.901 nan 8.280 nan 0.000 0.464 185 R N 0.860 121.422 120.500 0.104 0.000 2.154 185 R HA -0.223 4.117 4.340 -0.000 0.000 0.248 185 R C 0.609 176.938 176.300 0.047 0.000 1.155 185 R CA 1.925 58.051 56.100 0.045 0.000 0.979 185 R CB 0.211 30.529 30.300 0.030 0.000 0.869 185 R HN 0.724 nan 8.270 nan 0.000 0.452 186 E N -0.903 119.344 120.200 0.077 0.000 2.474 186 E HA 0.186 4.536 4.350 -0.000 0.000 0.195 186 E C -0.320 176.304 176.600 0.039 0.000 1.039 186 E CA 0.637 57.059 56.400 0.038 0.000 0.881 186 E CB 1.060 30.766 29.700 0.011 0.000 0.970 186 E HN 0.515 nan 8.360 nan 0.000 0.486 187 G N 1.971 110.825 108.800 0.089 0.000 2.981 187 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.686 187 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.686 187 G C -0.876 174.058 174.900 0.057 0.000 1.068 187 G CA -0.210 44.939 45.100 0.082 0.000 0.806 187 G HN 0.165 nan 8.290 nan 0.000 0.568 188 K N 0.587 121.039 120.400 0.086 0.000 6.677 188 K HA -0.039 4.281 4.320 -0.000 0.000 0.638 188 K C -0.067 176.619 176.600 0.144 0.000 2.505 188 K CA 1.899 58.259 56.287 0.122 0.000 1.869 188 K CB -0.071 32.532 32.500 0.172 0.000 1.896 188 K HN 1.301 nan 8.250 nan 0.000 0.278 189 D N -0.919 119.538 120.400 0.096 0.000 2.940 189 D HA 0.453 5.093 4.640 -0.000 0.000 0.304 189 D C -1.769 174.574 176.300 0.072 0.000 1.255 189 D CA 0.205 54.260 54.000 0.090 0.000 0.734 189 D CB 0.566 41.412 40.800 0.078 0.000 1.261 189 D HN 0.551 nan 8.370 nan 0.000 0.436 190 A N -0.129 122.732 122.820 0.069 0.000 2.304 190 A HA 0.718 5.038 4.320 -0.000 0.000 0.271 190 A C 0.027 177.619 177.584 0.013 0.000 1.091 190 A CA -0.081 51.980 52.037 0.039 0.000 0.812 190 A CB 0.744 19.756 19.000 0.019 0.000 1.056 190 A HN 0.687 nan 8.150 nan 0.000 0.489 191 c N 0.053 118.668 118.600 0.025 0.000 3.311 191 c HA 0.602 5.172 4.570 -0.000 0.000 0.366 191 c C -0.011 174.068 174.090 -0.019 0.000 1.694 191 c CA -0.824 55.514 56.329 0.014 0.000 1.244 191 c CB 1.015 43.565 42.510 0.067 0.000 2.038 191 c HN 1.026 nan 8.230 nan 0.000 0.436 192 K N 0.551 120.870 120.400 -0.136 0.000 2.437 192 K HA 0.367 4.687 4.320 -0.000 0.000 0.277 192 K C 0.862 177.367 176.600 -0.158 0.000 1.073 192 K CA 1.697 57.811 56.287 -0.290 0.000 1.105 192 K CB -0.466 31.597 32.500 -0.728 0.000 0.881 192 K HN 1.343 nan 8.250 nan 0.000 0.475 193 G N 3.709 112.524 108.800 0.024 0.000 2.231 193 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.206 193 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.206 193 G C 0.404 175.482 174.900 0.297 0.000 0.996 193 G CA 0.125 45.358 45.100 0.221 0.000 0.645 193 G HN 0.727 nan 8.290 nan 0.000 0.498 194 D N 0.967 121.472 120.400 0.174 0.000 2.346 194 D HA 0.197 4.837 4.640 -0.000 0.000 0.206 194 D C 1.422 177.808 176.300 0.144 0.000 1.001 194 D CA 0.616 54.711 54.000 0.158 0.000 0.871 194 D CB 0.219 41.070 40.800 0.084 0.000 0.943 194 D HN 0.323 nan 8.370 nan 0.000 0.518 195 S N -0.555 115.225 115.700 0.133 0.000 2.542 195 S HA 0.187 4.657 4.470 -0.000 0.000 0.287 195 S C 1.625 176.272 174.600 0.077 0.000 1.315 195 S CA 1.055 59.332 58.200 0.127 0.000 1.037 195 S CB 0.696 64.020 63.200 0.207 0.000 0.822 195 S HN 0.501 nan 8.310 nan 0.000 0.513 196 G N 1.672 110.499 108.800 0.046 0.000 2.328 196 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.256 196 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.256 196 G C 0.627 175.595 174.900 0.113 0.000 1.014 196 G CA 0.550 45.677 45.100 0.044 0.000 0.620 196 G HN 1.184 nan 8.290 nan 0.000 0.530 197 G N -0.370 108.510 108.800 0.135 0.000 2.518 197 G HA2 0.589 4.549 3.960 -0.000 0.000 0.284 197 G HA3 0.589 4.549 3.960 -0.000 0.000 0.284 197 G C 0.397 175.388 174.900 0.152 0.000 1.362 197 G CA 1.636 46.820 45.100 0.141 0.000 1.065 197 G HN 1.865 nan 8.290 nan 0.000 0.561 202 V N 1.925 121.738 119.914 -0.168 0.000 3.202 202 V HA -0.254 3.866 4.120 -0.000 0.000 0.258 202 V C 0.062 175.937 176.094 -0.365 0.000 1.750 202 V CA 1.316 63.490 62.300 -0.210 0.000 1.639 202 V CB -0.092 31.623 31.823 -0.180 0.000 0.838 202 V HN 0.574 nan 8.190 nan 0.000 0.434 203 W N 5.270 126.393 121.300 -0.295 0.000 2.266 203 W HA 0.452 5.112 4.660 -0.000 0.000 0.317 203 W C 0.672 176.847 176.519 -0.573 0.000 1.310 203 W CA -0.110 57.045 57.345 -0.317 0.000 1.207 203 W CB 0.243 29.488 29.460 -0.359 0.000 1.199 203 W HN 0.604 nan 8.180 nan 0.000 0.544 210 V N 1.681 121.540 119.914 -0.091 0.000 2.407 210 V HA 0.423 4.543 4.120 -0.000 0.000 0.245 210 V C 1.322 177.382 176.094 -0.057 0.000 1.041 210 V CA 1.558 63.776 62.300 -0.136 0.000 1.040 210 V CB -0.364 31.262 31.823 -0.329 0.000 0.671 210 V HN 0.769 nan 8.190 nan 0.000 0.455 211 G N -0.999 107.768 108.800 -0.056 0.000 2.658 211 G HA2 0.725 4.685 3.960 -0.000 0.000 0.292 211 G HA3 0.725 4.685 3.960 -0.000 0.000 0.292 211 G C -1.452 173.520 174.900 0.121 0.000 1.320 211 G CA -0.634 44.478 45.100 0.019 0.000 0.933 211 G HN 0.099 nan 8.290 nan 0.000 0.476 212 I N 0.882 121.579 120.570 0.211 0.000 2.468 212 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 212 I C 0.122 176.376 176.117 0.229 0.000 1.039 212 I CA -0.597 60.819 61.300 0.194 0.000 1.074 212 I CB 2.141 40.202 38.000 0.101 0.000 1.228 212 I HN 0.291 nan 8.210 nan 0.000 0.436 213 T N 3.820 118.514 114.554 0.233 0.000 2.750 213 T HA -0.046 4.304 4.350 -0.000 0.000 0.277 213 T C 0.845 175.528 174.700 -0.029 0.000 0.996 213 T CA 0.749 62.825 62.100 -0.041 0.000 1.195 213 T CB 0.558 69.443 68.868 0.029 0.000 0.963 213 T HN 0.770 nan 8.240 nan 0.000 0.516 214 S N 3.484 119.078 115.700 -0.177 0.000 3.142 214 S HA 0.462 4.932 4.470 -0.000 0.000 0.223 214 S C -0.460 174.174 174.600 0.056 0.000 0.939 214 S CA -0.354 57.887 58.200 0.068 0.000 0.826 214 S CB 0.425 63.712 63.200 0.145 0.000 0.823 214 S HN 0.862 nan 8.310 nan 0.000 0.612 215 W N -0.193 120.928 121.300 -0.298 0.000 2.874 215 W HA 0.645 5.305 4.660 -0.000 0.000 0.403 215 W C -0.438 175.911 176.519 -0.284 0.000 1.144 215 W CA -0.433 56.739 57.345 -0.288 0.000 1.175 215 W CB 0.260 29.541 29.460 -0.298 0.000 1.483 215 W HN 0.596 nan 8.180 nan 0.000 0.591 216 G N -0.012 108.820 108.800 0.054 0.000 2.356 216 G HA2 0.318 4.278 3.960 -0.000 0.000 0.294 216 G HA3 0.318 4.278 3.960 -0.000 0.000 0.294 216 G C -2.132 172.877 174.900 0.183 0.000 1.423 216 G CA -0.964 44.100 45.100 -0.059 0.000 0.806 216 G HN 0.669 nan 8.290 nan 0.000 0.527 217 E N 0.519 120.872 120.200 0.256 0.000 2.001 217 E HA 0.479 4.829 4.350 -0.000 0.000 0.279 217 E C 1.037 177.725 176.600 0.145 0.000 1.045 217 E CA 0.673 57.224 56.400 0.251 0.000 0.833 217 E CB 0.010 29.938 29.700 0.380 0.000 1.077 217 E HN 1.775 nan 8.360 nan 0.000 0.397 218 G N 3.039 111.897 108.800 0.098 0.000 2.552 218 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 218 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 218 G C -0.582 174.350 174.900 0.052 0.000 1.234 218 G CA -0.131 45.008 45.100 0.065 0.000 0.944 218 G HN 0.708 nan 8.290 nan 0.000 0.568 219 c N -0.352 118.277 118.600 0.048 0.000 2.608 219 c HA 0.820 5.390 4.570 -0.000 0.000 0.325 219 c C 1.137 175.255 174.090 0.047 0.000 1.147 219 c CA 0.780 57.134 56.329 0.042 0.000 1.359 219 c CB 0.580 43.117 42.510 0.046 0.000 1.912 219 c HN 2.673 nan 8.230 nan 0.000 0.466 220 A N 2.431 125.279 122.820 0.048 0.000 2.799 220 A HA -0.234 4.085 4.320 -0.000 0.000 0.287 220 A C 0.314 177.924 177.584 0.043 0.000 1.484 220 A CA 1.221 53.289 52.037 0.052 0.000 0.813 220 A CB -1.838 17.193 19.000 0.052 0.000 1.009 220 A HN 0.903 nan 8.150 nan 0.000 0.545 221 Q N -0.919 118.903 119.800 0.037 0.000 2.306 221 Q HA 0.434 4.774 4.340 -0.000 0.000 0.241 221 Q C 1.487 177.495 176.000 0.012 0.000 0.948 221 Q CA -0.475 55.343 55.803 0.024 0.000 0.886 221 Q CB 0.640 29.392 28.738 0.024 0.000 1.227 221 Q HN 0.568 nan 8.270 nan 0.000 0.457 222 R N 1.210 121.714 120.500 0.005 0.000 2.401 222 R HA -0.238 4.102 4.340 -0.000 0.000 0.210 222 R C 0.185 176.476 176.300 -0.016 0.000 1.054 222 R CA 1.745 57.845 56.100 -0.001 0.000 0.789 222 R CB -0.142 30.152 30.300 -0.009 0.000 0.869 222 R HN 0.633 nan 8.270 nan 0.000 0.406 223 E N 1.183 121.353 120.200 -0.049 0.000 2.989 223 E HA 0.160 4.510 4.350 -0.000 0.000 0.224 223 E C -0.606 175.887 176.600 -0.178 0.000 1.175 223 E CA -0.065 56.282 56.400 -0.088 0.000 1.300 223 E CB 0.825 30.474 29.700 -0.086 0.000 1.422 223 E HN 0.174 nan 8.360 nan 0.000 0.439 224 R N 1.918 122.334 120.500 -0.141 0.000 2.855 224 R HA 0.257 4.597 4.340 -0.000 0.000 0.261 224 R C -2.649 173.639 176.300 -0.020 0.000 1.826 224 R CA -1.661 54.321 56.100 -0.197 0.000 1.435 224 R CB 1.168 31.417 30.300 -0.084 0.000 1.383 224 R HN 0.213 nan 8.270 nan 0.000 0.583 225 P HA 0.073 nan 4.420 nan 0.000 0.272 225 P C 0.420 177.753 177.300 0.055 0.000 1.230 225 P CA -0.070 63.056 63.100 0.043 0.000 0.788 225 P CB 0.938 32.654 31.700 0.027 0.000 0.949 226 G N 0.509 109.323 108.800 0.023 0.000 2.467 226 G HA2 0.420 4.380 3.960 -0.000 0.000 0.257 226 G HA3 0.420 4.380 3.960 -0.000 0.000 0.257 226 G C -0.563 174.174 174.900 -0.272 0.000 1.227 226 G CA -0.429 44.578 45.100 -0.155 0.000 0.835 226 G HN 0.356 nan 8.290 nan 0.000 0.556 227 V N 1.873 121.333 119.914 -0.756 0.000 2.483 227 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 227 V C -0.865 174.794 176.094 -0.724 0.000 1.035 227 V CA -0.543 61.284 62.300 -0.789 0.000 0.896 227 V CB 0.855 31.682 31.823 -1.660 0.000 0.986 227 V HN 0.626 nan 8.190 nan 0.000 0.447 228 Y N 0.552 120.677 120.300 -0.292 0.000 2.576 228 Y HA 0.494 5.044 4.550 -0.000 0.000 0.346 228 Y C 0.680 176.532 175.900 -0.080 0.000 1.018 228 Y CA -1.071 56.941 58.100 -0.146 0.000 1.050 228 Y CB 1.636 40.036 38.460 -0.099 0.000 1.280 228 Y HN 0.492 nan 8.280 nan 0.000 0.474 229 T N 1.802 116.438 114.554 0.136 0.000 2.834 229 T HA 0.006 4.356 4.350 -0.000 0.000 0.298 229 T C 0.127 174.900 174.700 0.122 0.000 0.966 229 T CA -0.290 61.870 62.100 0.100 0.000 1.141 229 T CB -0.145 68.743 68.868 0.033 0.000 0.905 229 T HN 0.413 nan 8.240 nan 0.000 0.535 230 N N 3.741 122.516 118.700 0.124 0.000 2.508 230 N HA 0.047 4.787 4.740 -0.000 0.000 0.253 230 N C 1.170 176.780 175.510 0.165 0.000 1.145 230 N CA -0.263 52.838 53.050 0.084 0.000 0.973 230 N CB -0.010 38.476 38.487 -0.001 0.000 1.305 230 N HN 0.338 nan 8.380 nan 0.000 0.506 231 V N 3.308 123.313 119.914 0.151 0.000 2.370 231 V HA -0.251 3.869 4.120 -0.000 0.000 0.252 231 V C 2.279 178.491 176.094 0.196 0.000 1.068 231 V CA 1.661 64.083 62.300 0.203 0.000 1.061 231 V CB -0.630 31.268 31.823 0.126 0.000 0.656 231 V HN 0.574 nan 8.190 nan 0.000 0.455 232 V N 0.251 120.231 119.914 0.108 0.000 2.453 232 V HA -0.237 3.883 4.120 -0.000 0.000 0.252 232 V C 2.510 178.631 176.094 0.044 0.000 1.068 232 V CA 2.170 64.516 62.300 0.078 0.000 1.070 232 V CB -0.420 31.436 31.823 0.055 0.000 0.664 232 V HN 0.630 nan 8.190 nan 0.000 0.461 233 E N -0.883 119.294 120.200 -0.037 0.000 2.409 233 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 233 E C 1.351 177.713 176.600 -0.397 0.000 1.024 233 E CA 1.061 57.312 56.400 -0.247 0.000 0.861 233 E CB -0.114 29.324 29.700 -0.438 0.000 0.788 233 E HN 0.874 nan 8.360 nan 0.000 0.521 234 Y N -1.145 119.214 120.300 0.099 0.000 2.481 234 Y HA 0.099 4.650 4.550 0.000 0.000 0.247 234 Y C 2.014 178.070 175.900 0.261 0.000 1.151 234 Y CA -0.289 57.924 58.100 0.189 0.000 1.238 234 Y CB 0.205 38.751 38.460 0.143 0.000 1.179 234 Y HN -0.211 nan 8.280 nan 0.000 0.524 235 V N 0.741 120.811 119.914 0.260 0.000 2.277 235 V HA -0.397 3.723 4.120 -0.000 0.000 0.255 235 V C 1.761 177.956 176.094 0.170 0.000 1.074 235 V CA 2.535 64.948 62.300 0.188 0.000 1.058 235 V CB -0.224 31.666 31.823 0.113 0.000 0.656 235 V HN 0.459 nan 8.190 nan 0.000 0.449 236 D N -2.133 118.368 120.400 0.170 0.000 2.183 236 D HA -0.182 4.457 4.640 -0.000 0.000 0.203 236 D C 1.739 178.142 176.300 0.172 0.000 0.969 236 D CA 1.331 55.410 54.000 0.132 0.000 0.842 236 D CB -0.200 40.666 40.800 0.111 0.000 0.957 236 D HN 0.732 nan 8.370 nan 0.000 0.484 237 W N 1.972 123.333 121.300 0.102 0.000 2.363 237 W HA -0.083 4.576 4.660 -0.001 0.000 0.296 237 W C 1.964 178.509 176.519 0.044 0.000 1.212 237 W CA 0.945 58.355 57.345 0.109 0.000 1.260 237 W CB -0.245 29.374 29.460 0.265 0.000 1.131 237 W HN -0.163 nan 8.180 nan 0.000 0.530 238 I N 0.276 120.951 120.570 0.175 0.000 2.202 238 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 238 I C 2.429 178.370 176.117 -0.293 0.000 1.091 238 I CA 1.281 62.511 61.300 -0.116 0.000 1.368 238 I CB -0.850 37.208 38.000 0.096 0.000 1.058 238 I HN -0.020 nan 8.210 nan 0.000 0.410 239 L N 0.231 121.366 121.223 -0.146 0.000 2.012 239 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 239 L C 2.747 179.479 176.870 -0.230 0.000 1.073 239 L CA 1.340 56.080 54.840 -0.166 0.000 0.748 239 L CB -0.676 41.342 42.059 -0.068 0.000 0.891 239 L HN 0.303 nan 8.230 nan 0.000 0.431 240 E N 0.486 120.554 120.200 -0.221 0.000 2.031 240 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 240 E C 2.183 178.578 176.600 -0.342 0.000 0.994 240 E CA 1.209 57.473 56.400 -0.226 0.000 0.800 240 E CB 0.106 29.703 29.700 -0.172 0.000 0.752 240 E HN 0.241 nan 8.360 nan 0.000 0.447 241 K N -0.049 120.020 120.400 -0.552 0.000 2.063 241 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 241 K C 2.246 178.433 176.600 -0.688 0.000 1.048 241 K CA 1.809 57.716 56.287 -0.634 0.000 0.928 241 K CB -0.995 30.912 32.500 -0.988 0.000 0.713 241 K HN 0.357 nan 8.250 nan 0.000 0.442 242 T N -1.648 112.360 114.554 -0.911 0.000 3.088 242 T HA 0.012 4.362 4.350 -0.000 0.000 0.259 242 T C 1.475 175.852 174.700 -0.539 0.000 1.122 242 T CA 0.484 61.755 62.100 -1.382 0.000 1.095 242 T CB 0.103 68.010 68.868 -1.602 0.000 0.930 242 T HN 0.196 nan 8.240 nan 0.000 0.508 243 Q N 0.552 120.162 119.800 -0.318 0.000 2.247 243 Q HA 0.518 4.858 4.340 -0.000 0.000 0.204 243 Q C 0.691 176.653 176.000 -0.063 0.000 0.872 243 Q CA -0.390 55.337 55.803 -0.126 0.000 0.951 243 Q CB 0.593 29.264 28.738 -0.113 0.000 1.099 243 Q HN 0.660 nan 8.270 nan 0.000 0.501 244 A N 0.935 123.712 122.820 -0.072 0.000 2.332 244 A HA 0.399 4.719 4.320 -0.000 0.000 0.258 244 A C 0.671 178.275 177.584 0.033 0.000 1.087 244 A CA -0.534 51.487 52.037 -0.026 0.000 0.802 244 A CB 0.316 19.288 19.000 -0.047 0.000 1.042 244 A HN 0.152 nan 8.150 nan 0.000 0.489 245 V N 0.000 119.927 119.914 0.022 0.000 2.409 245 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 245 V CA 0.000 62.318 62.300 0.031 0.000 1.235 245 V CB 0.000 31.833 31.823 0.017 0.000 1.184 245 V HN 0.000 nan 8.190 nan 0.000 0.556