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 2v9f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMWQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.235 176.300 -0.109 0.000 1.140 1 M CA 0.000 55.165 55.300 -0.225 0.000 0.988 1 M CB 0.000 32.457 32.600 -0.238 0.000 1.302 2 Q N 0.635 120.465 119.800 0.049 0.000 3.072 2 Q HA 0.359 4.699 4.340 0.000 0.000 0.231 2 Q C -0.177 175.934 176.000 0.186 0.000 1.167 2 Q CA -0.045 55.810 55.803 0.086 0.000 0.318 2 Q CB -0.683 28.087 28.738 0.053 0.000 5.789 2 Q HN 0.592 nan 8.270 nan 0.000 0.322 3 N N 1.418 120.179 118.700 0.101 0.000 2.470 3 N HA 0.028 4.768 4.740 0.000 0.000 0.268 3 N C 0.922 176.344 175.510 -0.146 0.000 1.136 3 N CA 0.043 53.112 53.050 0.032 0.000 0.961 3 N CB 0.755 39.240 38.487 -0.003 0.000 1.067 3 N HN 0.426 nan 8.380 nan 0.000 0.468 4 I N 3.063 123.420 120.570 -0.354 0.000 2.423 4 I HA -0.300 3.870 4.170 0.000 0.000 0.254 4 I C 1.978 177.551 176.117 -0.906 0.000 1.151 4 I CA 1.342 61.998 61.300 -1.072 0.000 1.421 4 I CB -0.004 37.376 38.000 -1.033 0.000 1.079 4 I HN 0.676 nan 8.210 nan 0.000 0.431 5 T N -1.907 112.356 114.554 -0.486 0.000 2.929 5 T HA -0.211 4.139 4.350 0.000 0.000 0.271 5 T C 1.501 175.994 174.700 -0.344 0.000 1.085 5 T CA 1.083 62.982 62.100 -0.335 0.000 1.125 5 T CB -0.345 68.470 68.868 -0.089 0.000 0.874 5 T HN 0.544 nan 8.240 nan 0.000 0.494 6 Q N 1.850 121.450 119.800 -0.333 0.000 2.360 6 Q HA 0.196 4.536 4.340 0.000 0.000 0.202 6 Q C 0.946 176.756 176.000 -0.317 0.000 0.915 6 Q CA -0.037 55.622 55.803 -0.241 0.000 0.943 6 Q CB 0.143 28.811 28.738 -0.116 0.000 1.064 6 Q HN 0.725 nan 8.270 nan 0.000 0.511 7 S N 0.360 115.674 115.700 -0.643 0.000 2.600 7 S HA 0.001 4.471 4.470 0.000 0.000 0.265 7 S C 0.995 175.221 174.600 -0.623 0.000 1.325 7 S CA -0.858 56.880 58.200 -0.770 0.000 1.002 7 S CB 0.393 62.516 63.200 -1.795 0.000 0.921 7 S HN 0.581 nan 8.310 nan 0.000 0.554 8 W N 1.885 122.960 121.300 -0.375 0.000 2.374 8 W HA -0.165 4.495 4.660 0.000 0.000 0.288 8 W C 1.340 177.773 176.519 -0.143 0.000 1.218 8 W CA 1.061 58.303 57.345 -0.171 0.000 1.245 8 W CB -1.214 28.239 29.460 -0.011 0.000 1.126 8 W HN 0.814 nan 8.180 nan 0.000 0.545 9 F N 0.711 119.979 119.950 -1.137 0.000 2.187 9 F HA 0.052 4.579 4.527 0.000 0.000 0.295 9 F C 2.222 177.716 175.800 -0.511 0.000 1.091 9 F CA 0.937 58.269 58.000 -1.113 0.000 1.308 9 F CB -1.624 36.494 39.000 -1.470 0.000 1.030 9 F HN -0.249 nan 8.300 nan 0.000 0.487 10 V N 0.638 120.147 119.914 -0.676 0.000 2.427 10 V HA -0.198 3.922 4.120 0.000 0.000 0.248 10 V C 2.614 178.565 176.094 -0.239 0.000 1.051 10 V CA 1.680 63.758 62.300 -0.369 0.000 1.048 10 V CB -0.711 30.799 31.823 -0.521 0.000 0.666 10 V HN 0.354 nan 8.190 nan 0.000 0.456 11 Q N 0.302 119.941 119.800 -0.269 0.000 2.124 11 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 11 Q C 2.403 178.367 176.000 -0.060 0.000 0.977 11 Q CA 1.893 57.615 55.803 -0.134 0.000 0.850 11 Q CB -0.786 27.889 28.738 -0.105 0.000 0.901 11 Q HN 0.679 nan 8.270 nan 0.000 0.429 12 G N 0.486 109.273 108.800 -0.022 0.000 2.418 12 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 12 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 12 G C 1.444 176.355 174.900 0.018 0.000 1.158 12 G CA 0.632 45.766 45.100 0.056 0.000 0.771 12 G HN 0.178 nan 8.290 nan 0.000 0.545 13 M N 0.323 119.914 119.600 -0.015 0.000 2.159 13 M HA 0.072 4.552 4.480 0.000 0.000 0.263 13 M C 2.625 178.886 176.300 -0.064 0.000 1.063 13 M CA 0.933 56.215 55.300 -0.029 0.000 1.110 13 M CB -0.891 31.692 32.600 -0.027 0.000 1.374 13 M HN 0.240 nan 8.290 nan 0.000 0.411 14 I N -0.319 120.215 120.570 -0.061 0.000 2.226 14 I HA -0.311 3.859 4.170 0.000 0.000 0.245 14 I C 2.615 178.702 176.117 -0.051 0.000 1.100 14 I CA 1.198 62.462 61.300 -0.060 0.000 1.374 14 I CB -0.439 37.529 38.000 -0.054 0.000 1.057 14 I HN 0.318 nan 8.210 nan 0.000 0.413 15 K N 1.163 121.535 120.400 -0.047 0.000 2.026 15 K HA -0.187 4.133 4.320 0.000 0.000 0.208 15 K C 2.232 178.781 176.600 -0.085 0.000 1.048 15 K CA 1.529 57.778 56.287 -0.063 0.000 0.929 15 K CB -0.104 32.358 32.500 -0.063 0.000 0.713 15 K HN 0.292 nan 8.250 nan 0.000 0.439 16 A N 0.791 123.582 122.820 -0.047 0.000 1.877 16 A HA -0.170 4.150 4.320 0.000 0.000 0.216 16 A C 2.202 179.861 177.584 0.125 0.000 1.186 16 A CA 2.453 54.506 52.037 0.028 0.000 0.620 16 A CB -1.228 17.852 19.000 0.133 0.000 0.822 16 A HN 0.621 nan 8.150 nan 0.000 0.443 17 T N -3.257 111.279 114.554 -0.029 0.000 2.867 17 T HA -0.114 4.237 4.350 0.000 0.000 0.268 17 T C 1.794 176.605 174.700 0.184 0.000 1.057 17 T CA 1.997 64.030 62.100 -0.112 0.000 1.136 17 T CB -0.923 67.630 68.868 -0.524 0.000 0.874 17 T HN 0.327 nan 8.240 nan 0.000 0.466 18 T N 2.049 116.663 114.554 0.100 0.000 2.701 18 T HA -0.081 4.269 4.350 0.000 0.000 0.263 18 T C 1.723 176.535 174.700 0.186 0.000 1.040 18 T CA 1.498 63.691 62.100 0.155 0.000 1.147 18 T CB -0.621 68.281 68.868 0.057 0.000 0.865 18 T HN 0.386 nan 8.240 nan 0.000 0.426 19 D N 1.382 121.810 120.400 0.047 0.000 2.123 19 D HA -0.029 4.611 4.640 0.000 0.000 0.196 19 D C 2.317 178.687 176.300 0.117 0.000 0.992 19 D CA 1.259 55.229 54.000 -0.050 0.000 0.833 19 D CB -0.521 39.994 40.800 -0.474 0.000 0.954 19 D HN 0.393 nan 8.370 nan 0.000 0.455 20 A N 1.009 124.070 122.820 0.403 0.000 1.877 20 A HA -0.175 4.145 4.320 0.000 0.000 0.216 20 A C 2.162 179.826 177.584 0.134 0.000 1.186 20 A CA 1.404 53.643 52.037 0.338 0.000 0.620 20 A CB -1.258 18.170 19.000 0.714 0.000 0.822 20 A HN 0.529 nan 8.150 nan 0.000 0.443 21 W N 0.838 122.222 121.300 0.141 0.000 2.335 21 W HA -0.179 4.481 4.660 0.000 0.000 0.311 21 W C 1.431 177.928 176.519 -0.036 0.000 1.213 21 W CA 1.732 59.120 57.345 0.072 0.000 1.274 21 W CB -0.452 29.085 29.460 0.129 0.000 1.148 21 W HN 0.287 nan 8.180 nan 0.000 0.498 22 L N 1.130 122.264 121.223 -0.147 0.000 2.265 22 L HA -0.191 4.149 4.340 0.000 0.000 0.215 22 L C 2.484 179.125 176.870 -0.382 0.000 1.117 22 L CA 0.977 55.644 54.840 -0.289 0.000 0.782 22 L CB -0.714 41.299 42.059 -0.076 0.000 0.914 22 L HN -0.166 nan 8.230 nan 0.000 0.441 23 K N 0.211 120.317 120.400 -0.489 0.000 2.366 23 K HA 0.066 4.386 4.320 0.000 0.000 0.198 23 K C 1.325 177.565 176.600 -0.601 0.000 1.044 23 K CA 0.868 56.702 56.287 -0.755 0.000 0.973 23 K CB 0.037 31.483 32.500 -1.758 0.000 0.767 23 K HN 0.366 nan 8.250 nan 0.000 0.475 24 G N 0.536 109.049 108.800 -0.479 0.000 2.137 24 G HA2 -0.162 3.798 3.960 0.000 0.000 0.237 24 G HA3 -0.162 3.798 3.960 0.000 0.000 0.237 24 G C 0.313 175.208 174.900 -0.008 0.000 1.002 24 G CA 0.161 45.081 45.100 -0.301 0.000 0.702 24 G HN 0.199 nan 8.290 nan 0.000 0.515 25 W N 0.350 121.565 121.300 -0.142 0.000 2.996 25 W HA 0.376 5.036 4.660 -0.000 0.000 0.270 25 W C 0.155 176.546 176.519 -0.213 0.000 1.280 25 W CA 0.347 57.613 57.345 -0.133 0.000 1.549 25 W CB 0.136 29.518 29.460 -0.131 0.000 1.079 25 W HN 0.318 nan 8.180 nan 0.000 0.629 26 D N 1.112 121.523 120.400 0.019 0.000 2.502 26 D HA 0.032 4.672 4.640 0.000 0.000 0.301 26 D C 0.139 176.440 176.300 0.002 0.000 1.202 26 D CA -0.092 53.794 54.000 -0.191 0.000 0.878 26 D CB 0.440 40.971 40.800 -0.448 0.000 1.062 26 D HN -0.110 nan 8.370 nan 0.000 0.499 27 E N 1.172 121.342 120.200 -0.049 0.000 2.373 27 E HA 0.261 4.611 4.350 0.000 0.000 0.263 27 E C 0.940 177.424 176.600 -0.193 0.000 1.073 27 E CA -0.528 55.886 56.400 0.024 0.000 0.894 27 E CB 1.628 31.320 29.700 -0.014 0.000 1.008 27 E HN 0.342 nan 8.360 nan 0.000 0.420 28 R N 1.572 121.831 120.500 -0.400 0.000 3.793 28 R HA -0.313 4.027 4.340 0.000 0.000 0.464 28 R C 0.789 176.428 176.300 -1.102 0.000 0.241 28 R CA 2.383 57.803 56.100 -1.132 0.000 1.464 28 R CB -1.451 28.524 30.300 -0.542 0.000 0.954 28 R HN 0.904 nan 8.270 nan 0.000 0.583 29 N N 0.843 119.219 118.700 -0.538 0.000 2.214 29 N HA 0.122 4.862 4.740 0.000 0.000 0.214 29 N C -0.011 175.393 175.510 -0.176 0.000 1.132 29 N CA 0.614 53.579 53.050 -0.141 0.000 0.856 29 N CB 0.752 39.302 38.487 0.105 0.000 1.020 29 N HN 0.559 nan 8.380 nan 0.000 0.509 30 G N -0.052 108.556 108.800 -0.320 0.000 2.356 30 G HA2 0.477 4.437 3.960 0.000 0.000 0.273 30 G HA3 0.477 4.437 3.960 0.000 0.000 0.273 30 G C 0.406 174.746 174.900 -0.934 0.000 1.213 30 G CA 0.328 45.088 45.100 -0.567 0.000 0.955 30 G HN 0.563 nan 8.290 nan 0.000 0.454 31 G N 1.903 110.287 108.800 -0.693 0.000 2.525 31 G HA2 0.346 4.306 3.960 0.000 0.000 0.685 31 G HA3 0.346 4.306 3.960 0.000 0.000 0.685 31 G C -0.916 173.863 174.900 -0.202 0.000 1.285 31 G CA -0.485 44.179 45.100 -0.728 0.000 0.849 31 G HN 1.535 nan 8.290 nan 0.000 0.653 32 N N -1.258 117.571 118.700 0.215 0.000 2.859 32 N HA 0.744 5.484 4.740 0.000 0.000 0.250 32 N C -1.431 174.346 175.510 0.446 0.000 1.341 32 N CA -1.004 52.319 53.050 0.454 0.000 0.881 32 N CB 2.283 40.899 38.487 0.215 0.000 1.516 32 N HN 1.189 nan 8.380 nan 0.000 0.503 33 L N 0.130 121.485 121.223 0.221 0.000 2.455 33 L HA 0.861 5.201 4.340 0.000 0.000 0.264 33 L C -1.393 175.529 176.870 0.087 0.000 0.968 33 L CA 0.010 54.969 54.840 0.199 0.000 0.827 33 L CB 2.292 44.401 42.059 0.083 0.000 1.317 33 L HN 0.932 nan 8.230 nan 0.000 0.407 34 T N 2.547 117.261 114.554 0.266 0.000 2.921 34 T HA 0.699 5.049 4.350 0.000 0.000 0.297 34 T C -1.270 173.722 174.700 0.487 0.000 1.013 34 T CA -0.577 61.718 62.100 0.325 0.000 0.990 34 T CB 1.498 70.606 68.868 0.400 0.000 1.023 34 T HN 0.707 nan 8.240 nan 0.000 0.447 35 L N 2.118 123.570 121.223 0.381 0.000 2.376 35 L HA 0.672 5.012 4.340 0.000 0.000 0.275 35 L C -0.028 176.987 176.870 0.241 0.000 0.987 35 L CA -0.909 54.131 54.840 0.333 0.000 0.828 35 L CB 1.861 44.039 42.059 0.199 0.000 1.249 35 L HN 0.885 nan 8.230 nan 0.000 0.409 36 R N 4.866 125.445 120.500 0.131 0.000 2.347 36 R HA 0.593 4.933 4.340 0.000 0.000 0.304 36 R C -1.298 174.843 176.300 -0.264 0.000 1.072 36 R CA -0.182 55.684 56.100 -0.391 0.000 0.980 36 R CB 0.372 30.415 30.300 -0.429 0.000 0.986 36 R HN 0.818 nan 8.270 nan 0.000 0.448 37 L N 2.494 123.471 121.223 -0.410 0.000 2.304 37 L HA 0.476 4.816 4.340 0.000 0.000 0.268 37 L C -0.370 176.354 176.870 -0.242 0.000 1.010 37 L CA -1.246 53.434 54.840 -0.268 0.000 0.813 37 L CB 1.820 43.628 42.059 -0.418 0.000 1.315 37 L HN 0.610 nan 8.230 nan 0.000 0.445 38 D N -0.476 119.854 120.400 -0.117 0.000 2.217 38 D HA 0.132 4.772 4.640 0.000 0.000 0.248 38 D C 0.261 176.517 176.300 -0.074 0.000 1.008 38 D CA -0.422 53.530 54.000 -0.080 0.000 0.914 38 D CB 1.653 42.451 40.800 -0.004 0.000 1.182 38 D HN 0.406 nan 8.370 nan 0.000 0.451 39 D N 0.963 121.334 120.400 -0.049 0.000 2.182 39 D HA -0.156 4.484 4.640 0.000 0.000 0.201 39 D C 1.663 177.987 176.300 0.040 0.000 0.986 39 D CA 0.979 54.973 54.000 -0.011 0.000 0.847 39 D CB 0.069 40.881 40.800 0.020 0.000 0.942 39 D HN 0.448 nan 8.370 nan 0.000 0.467 40 A N 1.093 123.944 122.820 0.051 0.000 2.070 40 A HA -0.181 4.139 4.320 0.000 0.000 0.220 40 A C 1.783 179.451 177.584 0.139 0.000 1.159 40 A CA 1.374 53.464 52.037 0.088 0.000 0.656 40 A CB -0.151 18.894 19.000 0.075 0.000 0.800 40 A HN 0.058 nan 8.150 nan 0.000 0.453 41 D N 0.209 120.688 120.400 0.131 0.000 2.123 41 D HA -0.111 4.529 4.640 0.000 0.000 0.200 41 D C 1.916 178.375 176.300 0.265 0.000 0.976 41 D CA 1.752 55.895 54.000 0.239 0.000 0.831 41 D CB -0.303 40.538 40.800 0.069 0.000 0.974 41 D HN 0.747 nan 8.370 nan 0.000 0.469 42 I N -1.853 118.760 120.570 0.072 0.000 3.226 42 I HA 0.194 4.364 4.170 0.000 0.000 0.277 42 I C 2.190 178.493 176.117 0.310 0.000 1.243 42 I CA 0.258 61.701 61.300 0.238 0.000 1.459 42 I CB -0.083 37.938 38.000 0.034 0.000 1.093 42 I HN -0.226 nan 8.210 nan 0.000 0.453 43 A N 2.510 125.435 122.820 0.175 0.000 1.940 43 A HA -0.050 4.270 4.320 0.000 0.000 0.219 43 A C 0.181 177.824 177.584 0.099 0.000 1.176 43 A CA 1.660 53.797 52.037 0.166 0.000 0.631 43 A CB -1.942 17.194 19.000 0.227 0.000 0.814 43 A HN 0.423 nan 8.150 nan 0.000 0.446 44 P HA -0.102 nan 4.420 nan 0.000 0.225 44 P C -0.062 176.864 177.300 -0.623 0.000 1.148 44 P CA 0.922 63.780 63.100 -0.404 0.000 0.779 44 P CB -0.150 31.170 31.700 -0.633 0.000 0.780 45 Y N -3.322 116.929 120.300 -0.083 0.000 2.708 45 Y HA 0.204 4.754 4.550 0.000 0.000 0.287 45 Y C 1.732 177.220 175.900 -0.688 0.000 1.145 45 Y CA -0.304 57.665 58.100 -0.218 0.000 1.249 45 Y CB -1.064 37.340 38.460 -0.094 0.000 1.152 45 Y HN 0.030 nan 8.280 nan 0.000 0.532 46 H N 0.753 119.345 119.070 -0.797 0.000 2.357 46 H HA -0.205 4.351 4.556 0.000 0.000 0.296 46 H C 1.570 176.443 175.328 -0.758 0.000 1.108 46 H CA 2.353 57.650 56.048 -1.252 0.000 1.273 46 H CB 0.030 29.467 29.762 -0.542 0.000 1.367 46 H HN 0.518 nan 8.280 nan 0.000 0.498 47 D N -0.639 119.626 120.400 -0.226 0.000 2.350 47 D HA -0.099 4.541 4.640 0.000 0.000 0.216 47 D C 0.990 177.297 176.300 0.011 0.000 0.968 47 D CA 0.712 54.671 54.000 -0.069 0.000 0.894 47 D CB -0.438 40.346 40.800 -0.026 0.000 0.909 47 D HN 0.362 nan 8.370 nan 0.000 0.520 48 N N -0.645 118.059 118.700 0.007 0.000 2.422 48 N HA 0.076 4.816 4.740 0.000 0.000 0.181 48 N C -0.307 175.460 175.510 0.429 0.000 1.080 48 N CA -0.016 53.158 53.050 0.207 0.000 0.893 48 N CB -0.008 38.585 38.487 0.176 0.000 0.973 48 N HN 0.053 nan 8.380 nan 0.000 0.456 49 F N 1.320 121.356 119.950 0.144 0.000 2.496 49 F HA 0.108 4.635 4.527 0.000 0.000 0.344 49 F C 1.255 177.130 175.800 0.126 0.000 1.155 49 F CA -1.052 57.019 58.000 0.119 0.000 1.302 49 F CB -0.333 38.726 39.000 0.098 0.000 1.159 49 F HN 0.051 nan 8.300 nan 0.000 0.595 50 H N 1.679 120.954 119.070 0.341 0.000 2.764 50 H HA 0.049 4.605 4.556 0.000 0.000 0.341 50 H C 0.874 176.315 175.328 0.189 0.000 1.072 50 H CA -0.362 55.803 56.048 0.195 0.000 1.444 50 H CB 0.995 30.827 29.762 0.117 0.000 1.458 50 H HN 0.378 nan 8.280 nan 0.000 0.572 51 Q N 1.566 121.532 119.800 0.276 0.000 2.311 51 Q HA -0.042 4.298 4.340 0.000 0.000 0.203 51 Q C 0.003 176.093 176.000 0.149 0.000 0.954 51 Q CA 1.133 57.050 55.803 0.190 0.000 0.885 51 Q CB 0.482 29.304 28.738 0.139 0.000 0.963 51 Q HN 0.716 nan 8.270 nan 0.000 0.471 52 Q N 0.640 120.523 119.800 0.139 0.000 2.831 52 Q HA 0.291 4.631 4.340 0.000 0.000 0.366 52 Q C -2.363 173.704 176.000 0.112 0.000 0.899 52 Q CA -1.563 54.300 55.803 0.100 0.000 0.987 52 Q CB 1.091 29.864 28.738 0.058 0.000 1.382 52 Q HN 0.011 nan 8.270 nan 0.000 0.403 53 P HA -0.107 nan 4.420 nan 0.000 0.257 53 P C -0.435 176.997 177.300 0.219 0.000 1.162 53 P CA 0.517 63.748 63.100 0.217 0.000 0.762 53 P CB 0.461 32.303 31.700 0.237 0.000 0.753 54 R N 2.497 123.077 120.500 0.133 0.000 2.543 54 R HA 0.230 4.570 4.340 0.000 0.000 0.277 54 R C -0.182 176.164 176.300 0.077 0.000 1.074 54 R CA -0.131 56.020 56.100 0.086 0.000 1.076 54 R CB 0.202 30.505 30.300 0.005 0.000 0.993 54 R HN 0.480 nan 8.270 nan 0.000 0.459 55 Y N 3.007 123.246 120.300 -0.102 0.000 2.341 55 Y HA 0.449 4.999 4.550 0.000 0.000 0.337 55 Y C -1.008 174.677 175.900 -0.357 0.000 1.014 55 Y CA -1.011 56.880 58.100 -0.349 0.000 1.111 55 Y CB 0.784 39.019 38.460 -0.375 0.000 1.194 55 Y HN 0.382 nan 8.280 nan 0.000 0.462 56 I N 8.606 128.366 120.570 -1.351 0.000 2.498 56 I HA 0.442 4.612 4.170 0.000 0.000 0.290 56 I C -2.443 172.899 176.117 -1.291 0.000 1.032 56 I CA -2.701 57.960 61.300 -1.066 0.000 1.073 56 I CB 1.883 39.343 38.000 -0.900 0.000 1.251 56 I HN 0.522 nan 8.210 nan 0.000 0.426 57 P HA 0.296 nan 4.420 nan 0.000 0.274 57 P C -0.637 176.550 177.300 -0.188 0.000 1.231 57 P CA -0.368 62.572 63.100 -0.267 0.000 0.790 57 P CB 0.608 32.289 31.700 -0.031 0.000 0.951 58 L N 1.084 122.290 121.223 -0.028 0.000 2.399 58 L HA 0.179 4.519 4.340 0.000 0.000 0.265 58 L C 1.885 178.795 176.870 0.066 0.000 1.089 58 L CA -0.138 54.763 54.840 0.101 0.000 0.802 58 L CB 0.978 43.146 42.059 0.182 0.000 1.180 58 L HN 0.458 nan 8.230 nan 0.000 0.454 59 S N 0.801 116.542 115.700 0.069 0.000 2.400 59 S HA -0.157 4.313 4.470 0.000 0.000 0.232 59 S C 0.366 174.992 174.600 0.042 0.000 1.025 59 S CA 0.738 58.962 58.200 0.041 0.000 0.993 59 S CB -0.244 62.974 63.200 0.030 0.000 0.808 59 S HN 0.725 nan 8.310 nan 0.000 0.478 60 Q N -0.592 119.245 119.800 0.061 0.000 2.426 60 Q HA 0.600 4.940 4.340 0.000 0.000 0.278 60 Q C -3.576 172.469 176.000 0.075 0.000 1.007 60 Q CA -2.423 53.413 55.803 0.056 0.000 0.850 60 Q CB 0.853 29.616 28.738 0.042 0.000 1.427 60 Q HN -0.076 nan 8.270 nan 0.000 0.391 61 P HA 0.031 nan 4.420 nan 0.000 0.262 61 P C -0.975 176.368 177.300 0.071 0.000 1.182 61 P CA 0.605 63.747 63.100 0.070 0.000 0.761 61 P CB 0.287 32.020 31.700 0.054 0.000 0.795 62 M N 5.845 125.493 119.600 0.080 0.000 2.389 62 M HA 0.194 4.674 4.480 0.000 0.000 0.206 62 M C -1.598 174.735 176.300 0.054 0.000 0.976 62 M CA -1.519 53.823 55.300 0.070 0.000 0.648 62 M CB 1.987 34.639 32.600 0.086 0.000 1.474 62 M HN 0.214 nan 8.290 nan 0.000 0.398 63 P HA -0.205 nan 4.420 nan 0.000 0.217 63 P C 1.327 178.647 177.300 0.034 0.000 1.148 63 P CA 1.185 64.311 63.100 0.042 0.000 0.828 63 P CB 0.315 32.037 31.700 0.038 0.000 0.783 64 L N -1.025 120.217 121.223 0.032 0.000 2.362 64 L HA -0.020 4.320 4.340 0.000 0.000 0.219 64 L C 2.073 178.954 176.870 0.018 0.000 1.134 64 L CA 1.463 56.319 54.840 0.026 0.000 0.807 64 L CB -0.952 41.126 42.059 0.033 0.000 0.927 64 L HN -0.134 nan 8.230 nan 0.000 0.447 65 L N -0.172 121.059 121.223 0.015 0.000 2.607 65 L HA 0.334 4.674 4.340 0.000 0.000 0.228 65 L C 1.143 178.016 176.870 0.006 0.000 1.123 65 L CA -0.158 54.681 54.840 -0.002 0.000 0.890 65 L CB -0.587 41.439 42.059 -0.055 0.000 1.103 65 L HN 0.206 nan 8.230 nan 0.000 0.468 66 A N 0.933 123.767 122.820 0.023 0.000 2.584 66 A HA -0.024 4.296 4.320 0.000 0.000 0.239 66 A C 0.977 178.578 177.584 0.029 0.000 1.043 66 A CA 0.340 52.402 52.037 0.042 0.000 0.756 66 A CB -0.141 18.884 19.000 0.043 0.000 0.963 66 A HN 0.672 nan 8.150 nan 0.000 0.511 67 N N -0.194 118.536 118.700 0.051 0.000 2.828 67 N HA -0.144 4.596 4.740 0.000 0.000 0.248 67 N C -0.173 175.328 175.510 -0.015 0.000 1.044 67 N CA 1.729 54.800 53.050 0.036 0.000 0.851 67 N CB -1.933 36.568 38.487 0.024 0.000 1.136 67 N HN 0.747 nan 8.380 nan 0.000 0.572 68 T N 2.577 117.107 114.554 -0.041 0.000 2.806 68 T HA 0.405 4.755 4.350 0.000 0.000 0.290 68 T C -2.179 172.403 174.700 -0.196 0.000 0.966 68 T CA -0.894 61.096 62.100 -0.184 0.000 1.060 68 T CB 2.475 71.171 68.868 -0.287 0.000 0.927 68 T HN 0.040 nan 8.240 nan 0.000 0.485 69 P HA 0.624 nan 4.420 nan 0.000 0.292 69 P C -1.340 175.705 177.300 -0.424 0.000 1.283 69 P CA -0.650 62.318 63.100 -0.220 0.000 0.835 69 P CB 0.970 32.542 31.700 -0.213 0.000 1.017 70 F N 1.021 120.877 119.950 -0.155 0.000 2.613 70 F HA 0.512 5.039 4.527 0.000 0.000 0.310 70 F C 0.052 175.789 175.800 -0.104 0.000 1.085 70 F CA -0.993 56.929 58.000 -0.131 0.000 0.945 70 F CB 1.994 40.969 39.000 -0.042 0.000 1.298 70 F HN 0.135 nan 8.300 nan 0.000 0.455 71 I N 3.868 124.512 120.570 0.124 0.000 2.362 71 I HA 0.734 4.904 4.170 0.000 0.000 0.289 71 I C -1.223 174.957 176.117 0.105 0.000 0.994 71 I CA -0.686 60.662 61.300 0.078 0.000 1.158 71 I CB 0.857 38.867 38.000 0.015 0.000 1.315 71 I HN 0.490 nan 8.210 nan 0.000 0.451 72 V N 2.936 122.886 119.914 0.059 0.000 3.102 72 V HA 0.726 4.846 4.120 0.000 0.000 0.312 72 V C -0.051 176.021 176.094 -0.036 0.000 1.135 72 V CA -0.345 61.942 62.300 -0.022 0.000 1.022 72 V CB 1.572 33.313 31.823 -0.135 0.000 1.056 72 V HN 0.772 nan 8.190 nan 0.000 0.436 73 T N 0.093 114.605 114.554 -0.069 0.000 2.899 73 T HA 0.735 5.085 4.350 0.000 0.000 0.284 73 T C 0.468 175.155 174.700 -0.022 0.000 1.004 73 T CA 0.107 62.188 62.100 -0.032 0.000 1.043 73 T CB 1.091 69.971 68.868 0.020 0.000 1.013 73 T HN 1.582 nan 8.240 nan 0.000 0.518 74 G N 0.177 108.984 108.800 0.013 0.000 2.504 74 G HA2 0.445 4.405 3.960 0.000 0.000 0.288 74 G HA3 0.445 4.405 3.960 0.000 0.000 0.288 74 G C -0.216 174.713 174.900 0.048 0.000 1.182 74 G CA -0.807 44.298 45.100 0.009 0.000 0.894 74 G HN 0.845 nan 8.290 nan 0.000 0.521 75 S N -0.552 115.167 115.700 0.031 0.000 2.488 75 S HA 0.431 4.901 4.470 0.000 0.000 0.278 75 S C 1.478 176.128 174.600 0.083 0.000 1.259 75 S CA 0.911 59.145 58.200 0.057 0.000 1.061 75 S CB -0.053 63.169 63.200 0.037 0.000 0.910 75 S HN 2.129 nan 8.310 nan 0.000 0.491 76 G N 4.041 112.919 108.800 0.129 0.000 2.162 76 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 76 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 76 G C -0.094 174.955 174.900 0.249 0.000 0.976 76 G CA 0.079 45.286 45.100 0.178 0.000 0.655 76 G HN 0.621 nan 8.290 nan 0.000 0.533 77 K N 0.140 120.672 120.400 0.221 0.000 2.143 77 K HA 0.577 4.897 4.320 0.000 0.000 0.272 77 K C -0.045 176.841 176.600 0.477 0.000 1.001 77 K CA -0.831 55.596 56.287 0.234 0.000 0.915 77 K CB 0.638 33.207 32.500 0.115 0.000 1.047 77 K HN 0.024 nan 8.250 nan 0.000 0.458 78 F N 2.393 122.371 119.950 0.046 0.000 2.420 78 F HA 0.163 4.690 4.527 0.000 0.000 0.352 78 F C 1.512 177.387 175.800 0.126 0.000 1.108 78 F CA -1.359 56.670 58.000 0.048 0.000 1.162 78 F CB -0.093 38.859 39.000 -0.080 0.000 1.118 78 F HN 0.395 nan 8.300 nan 0.000 0.510 79 F N 1.645 121.647 119.950 0.087 0.000 2.192 79 F HA -0.186 4.341 4.527 0.000 0.000 0.301 79 F C 2.459 178.204 175.800 -0.092 0.000 1.079 79 F CA 1.185 59.214 58.000 0.047 0.000 1.303 79 F CB -0.474 38.609 39.000 0.138 0.000 1.024 79 F HN 0.464 nan 8.300 nan 0.000 0.494 80 R N 0.782 121.187 120.500 -0.158 0.000 2.120 80 R HA -0.138 4.202 4.340 0.000 0.000 0.234 80 R C 1.302 177.377 176.300 -0.374 0.000 1.123 80 R CA 1.326 56.968 56.100 -0.763 0.000 0.975 80 R CB -0.479 28.792 30.300 -1.714 0.000 0.866 80 R HN 0.249 nan 8.270 nan 0.000 0.446 81 N N 0.244 118.840 118.700 -0.173 0.000 2.412 81 N HA -0.037 4.703 4.740 0.000 0.000 0.184 81 N C 1.665 177.123 175.510 -0.088 0.000 1.101 81 N CA 0.294 53.265 53.050 -0.131 0.000 0.881 81 N CB 0.182 38.589 38.487 -0.133 0.000 0.969 81 N HN -0.003 nan 8.380 nan 0.000 0.459 82 V N 2.398 122.271 119.914 -0.068 0.000 2.282 82 V HA -0.297 3.823 4.120 0.000 0.000 0.249 82 V C 2.620 178.685 176.094 -0.049 0.000 1.057 82 V CA 1.996 64.261 62.300 -0.058 0.000 1.032 82 V CB -0.685 31.086 31.823 -0.087 0.000 0.645 82 V HN 0.497 nan 8.190 nan 0.000 0.447 83 Q N -0.115 119.650 119.800 -0.057 0.000 2.224 83 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 83 Q C 2.083 178.059 176.000 -0.040 0.000 0.970 83 Q CA 1.697 57.474 55.803 -0.044 0.000 0.865 83 Q CB -0.365 28.349 28.738 -0.040 0.000 0.922 83 Q HN 0.575 nan 8.270 nan 0.000 0.445 84 L N -0.098 121.093 121.223 -0.054 0.000 2.209 84 L HA 0.116 4.456 4.340 0.000 0.000 0.207 84 L C 0.496 177.342 176.870 -0.040 0.000 1.094 84 L CA 0.493 55.304 54.840 -0.049 0.000 0.790 84 L CB 0.271 42.291 42.059 -0.066 0.000 0.932 84 L HN 0.178 nan 8.230 nan 0.000 0.447 85 D N -1.603 118.772 120.400 -0.042 0.000 2.584 85 D HA 0.165 4.805 4.640 0.000 0.000 0.238 85 D C -2.068 174.216 176.300 -0.026 0.000 1.302 85 D CA -1.387 52.592 54.000 -0.034 0.000 0.884 85 D CB 1.235 42.001 40.800 -0.057 0.000 1.456 85 D HN -0.226 nan 8.370 nan 0.000 0.528 86 P HA -0.150 nan 4.420 nan 0.000 0.215 86 P C 1.253 178.575 177.300 0.036 0.000 1.157 86 P CA 1.754 64.905 63.100 0.086 0.000 0.874 86 P CB 0.345 32.154 31.700 0.181 0.000 0.790 87 A N -0.523 122.260 122.820 -0.061 0.000 1.972 87 A HA -0.084 4.236 4.320 0.000 0.000 0.219 87 A C 2.231 179.591 177.584 -0.373 0.000 1.169 87 A CA 2.001 53.747 52.037 -0.486 0.000 0.635 87 A CB -1.448 17.327 19.000 -0.375 0.000 0.810 87 A HN 0.226 nan 8.150 nan 0.000 0.446 88 A N -0.735 121.970 122.820 -0.191 0.000 2.081 88 A HA 0.025 4.345 4.320 0.000 0.000 0.214 88 A C 1.666 179.178 177.584 -0.119 0.000 1.158 88 A CA 1.042 52.990 52.037 -0.149 0.000 0.724 88 A CB -0.150 18.783 19.000 -0.112 0.000 0.826 88 A HN 0.518 nan 8.150 nan 0.000 0.463 89 N N -0.832 117.810 118.700 -0.097 0.000 2.250 89 N HA 0.260 5.000 4.740 0.000 0.000 0.190 89 N C -0.257 175.230 175.510 -0.040 0.000 1.116 89 N CA 0.281 53.299 53.050 -0.053 0.000 0.881 89 N CB 0.763 39.230 38.487 -0.033 0.000 1.006 89 N HN 0.336 nan 8.380 nan 0.000 0.491 90 L N -0.229 120.962 121.223 -0.053 0.000 2.354 90 L HA 0.733 5.073 4.340 0.000 0.000 0.264 90 L C 0.015 176.865 176.870 -0.034 0.000 1.008 90 L CA -1.009 53.844 54.840 0.021 0.000 0.819 90 L CB 2.404 44.566 42.059 0.172 0.000 1.339 90 L HN -0.122 nan 8.230 nan 0.000 0.420 91 G N 1.589 110.432 108.800 0.072 0.000 2.706 91 G HA2 0.676 4.636 3.960 0.000 0.000 0.297 91 G HA3 0.676 4.636 3.960 0.000 0.000 0.297 91 G C -1.441 173.584 174.900 0.208 0.000 1.403 91 G CA -0.438 44.710 45.100 0.080 0.000 0.954 91 G HN 0.390 nan 8.290 nan 0.000 0.500 92 I N 1.714 122.461 120.570 0.296 0.000 2.321 92 I HA 0.435 4.605 4.170 0.000 0.000 0.291 92 I C 0.231 176.405 176.117 0.095 0.000 0.998 92 I CA -0.912 60.482 61.300 0.157 0.000 1.227 92 I CB 1.654 39.706 38.000 0.087 0.000 1.368 92 I HN 0.373 nan 8.210 nan 0.000 0.466 93 V N 3.383 123.351 119.914 0.091 0.000 2.864 93 V HA 0.643 4.763 4.120 0.000 0.000 0.314 93 V C -0.711 175.477 176.094 0.157 0.000 1.073 93 V CA -0.874 61.505 62.300 0.131 0.000 0.956 93 V CB 1.958 33.792 31.823 0.019 0.000 1.023 93 V HN 0.763 nan 8.190 nan 0.000 0.435 94 K N 2.641 123.167 120.400 0.210 0.000 2.463 94 K HA 0.677 4.997 4.320 0.000 0.000 0.255 94 K C -1.186 175.580 176.600 0.277 0.000 0.942 94 K CA -0.662 55.736 56.287 0.186 0.000 0.814 94 K CB 2.115 34.678 32.500 0.105 0.000 1.122 94 K HN 0.765 nan 8.250 nan 0.000 0.425 95 V N 4.037 124.088 119.914 0.228 0.000 2.655 95 V HA -0.043 4.077 4.120 0.000 0.000 0.300 95 V C 0.423 176.648 176.094 0.218 0.000 1.044 95 V CA -0.235 62.201 62.300 0.227 0.000 1.095 95 V CB 0.509 32.403 31.823 0.117 0.000 0.952 95 V HN 0.948 nan 8.190 nan 0.000 0.485 96 D N 3.189 123.745 120.400 0.260 0.000 2.384 96 D HA 0.050 4.690 4.640 0.000 0.000 0.244 96 D C 1.379 177.776 176.300 0.162 0.000 1.251 96 D CA 0.162 54.320 54.000 0.263 0.000 0.961 96 D CB 0.430 41.434 40.800 0.340 0.000 1.116 96 D HN 0.519 nan 8.370 nan 0.000 0.484 97 S N -1.110 114.669 115.700 0.131 0.000 2.469 97 S HA -0.173 4.297 4.470 0.000 0.000 0.238 97 S C 0.776 175.421 174.600 0.074 0.000 0.998 97 S CA 0.886 59.137 58.200 0.085 0.000 0.957 97 S CB -0.297 62.943 63.200 0.066 0.000 0.764 97 S HN 0.526 nan 8.310 nan 0.000 0.514 98 D N 0.843 121.296 120.400 0.088 0.000 2.379 98 D HA 0.229 4.869 4.640 0.000 0.000 0.208 98 D C 1.266 177.614 176.300 0.081 0.000 1.065 98 D CA 0.643 54.687 54.000 0.073 0.000 0.848 98 D CB 0.238 41.078 40.800 0.067 0.000 0.949 98 D HN 0.575 nan 8.370 nan 0.000 0.509 99 G N 1.465 110.326 108.800 0.101 0.000 2.246 99 G HA2 -0.274 3.686 3.960 0.000 0.000 0.273 99 G HA3 -0.274 3.686 3.960 0.000 0.000 0.273 99 G C 0.893 175.863 174.900 0.117 0.000 1.055 99 G CA 0.457 45.618 45.100 0.101 0.000 0.851 99 G HN 0.468 nan 8.290 nan 0.000 0.500 100 A N -1.295 121.608 122.820 0.138 0.000 2.343 100 A HA 0.763 5.083 4.320 0.000 0.000 0.223 100 A C 1.381 179.057 177.584 0.153 0.000 1.214 100 A CA 1.236 53.355 52.037 0.137 0.000 0.900 100 A CB 0.535 19.610 19.000 0.125 0.000 0.942 100 A HN 2.143 nan 8.150 nan 0.000 0.507 101 G N -1.486 107.407 108.800 0.154 0.000 2.488 101 G HA2 0.517 4.477 3.960 0.000 0.000 0.301 101 G HA3 0.517 4.477 3.960 0.000 0.000 0.301 101 G C -1.364 173.454 174.900 -0.136 0.000 1.339 101 G CA -0.061 44.946 45.100 -0.155 0.000 0.803 101 G HN 0.827 nan 8.290 nan 0.000 0.482 102 Y N -1.768 118.227 120.300 -0.508 0.000 2.571 102 Y HA 0.809 5.359 4.550 0.000 0.000 0.341 102 Y C -0.940 174.718 175.900 -0.403 0.000 1.076 102 Y CA -1.482 56.479 58.100 -0.232 0.000 1.029 102 Y CB 1.072 39.518 38.460 -0.023 0.000 1.308 102 Y HN 0.632 nan 8.280 nan 0.000 0.461 103 H N 1.964 121.135 119.070 0.169 0.000 2.458 103 H HA 0.549 5.105 4.556 0.000 0.000 0.330 103 H C -0.708 174.736 175.328 0.195 0.000 1.111 103 H CA -0.718 55.418 56.048 0.147 0.000 1.245 103 H CB 1.667 31.530 29.762 0.170 0.000 1.456 103 H HN 0.677 nan 8.280 nan 0.000 0.488 104 I N 4.562 125.294 120.570 0.270 0.000 2.281 104 I HA -0.005 4.165 4.170 0.000 0.000 0.293 104 I C 0.657 176.916 176.117 0.238 0.000 1.085 104 I CA 0.135 61.576 61.300 0.235 0.000 1.257 104 I CB 0.533 38.650 38.000 0.195 0.000 1.430 104 I HN 0.572 nan 8.210 nan 0.000 0.489 105 L N 5.494 126.782 121.223 0.109 0.000 2.341 105 L HA 0.092 4.432 4.340 0.000 0.000 0.214 105 L C 0.160 176.994 176.870 -0.060 0.000 1.115 105 L CA 0.514 55.322 54.840 -0.052 0.000 0.820 105 L CB -0.034 41.756 42.059 -0.449 0.000 0.944 105 L HN 0.612 nan 8.230 nan 0.000 0.452 106 W N -0.632 120.525 121.300 -0.239 0.000 3.363 106 W HA 0.483 5.143 4.660 0.000 0.000 0.306 106 W C 0.114 176.537 176.519 -0.159 0.000 1.253 106 W CA 0.224 57.332 57.345 -0.396 0.000 1.195 106 W CB 0.824 30.157 29.460 -0.210 0.000 1.366 106 W HN 0.095 nan 8.180 nan 0.000 0.551 107 G N 2.605 110.556 108.800 -1.416 0.000 2.593 107 G HA2 -0.211 3.749 3.960 0.000 0.000 0.237 107 G HA3 -0.211 3.749 3.960 0.000 0.000 0.237 107 G C 0.160 174.865 174.900 -0.324 0.000 1.312 107 G CA -0.169 44.228 45.100 -1.172 0.000 0.896 107 G HN 1.759 nan 8.290 nan 0.000 0.574 108 L N -0.472 120.583 121.223 -0.281 0.000 3.742 108 L HA -0.232 4.108 4.340 0.000 0.000 0.431 108 L C 1.772 178.582 176.870 -0.100 0.000 1.220 108 L CA 0.950 55.714 54.840 -0.126 0.000 0.863 108 L CB -2.576 39.452 42.059 -0.051 0.000 1.751 108 L HN 1.441 nan 8.230 nan 0.000 0.922 109 T N -3.020 111.455 114.554 -0.132 0.000 2.680 109 T HA 0.117 4.467 4.350 0.000 0.000 0.314 109 T C 1.222 175.867 174.700 -0.092 0.000 1.045 109 T CA 0.189 62.225 62.100 -0.106 0.000 1.025 109 T CB 0.512 69.318 68.868 -0.103 0.000 1.000 109 T HN 0.448 nan 8.240 nan 0.000 0.535 110 N N 0.881 119.530 118.700 -0.085 0.000 2.725 110 N HA -0.193 4.547 4.740 0.000 0.000 0.249 110 N C -0.183 175.288 175.510 -0.064 0.000 1.103 110 N CA 1.089 54.097 53.050 -0.070 0.000 0.707 110 N CB -1.184 37.263 38.487 -0.066 0.000 1.043 110 N HN 0.918 nan 8.380 nan 0.000 0.553 111 E N -4.196 115.961 120.200 -0.072 0.000 2.868 111 E HA -0.245 4.105 4.350 0.000 0.000 0.278 111 E C 0.441 177.015 176.600 -0.043 0.000 1.009 111 E CA 1.226 57.591 56.400 -0.058 0.000 0.856 111 E CB -1.981 27.692 29.700 -0.045 0.000 1.428 111 E HN 0.728 nan 8.360 nan 0.000 0.423 112 A N 0.560 123.352 122.820 -0.048 0.000 2.386 112 A HA 0.518 4.838 4.320 0.000 0.000 0.248 112 A C 0.850 178.424 177.584 -0.016 0.000 1.082 112 A CA 0.171 52.188 52.037 -0.034 0.000 0.789 112 A CB 0.753 19.725 19.000 -0.047 0.000 1.025 112 A HN 0.492 nan 8.150 nan 0.000 0.490 113 V N -1.539 118.374 119.914 -0.002 0.000 3.113 113 V HA 0.750 4.870 4.120 0.000 0.000 0.316 113 V C -2.965 173.131 176.094 0.003 0.000 1.125 113 V CA -2.712 59.600 62.300 0.020 0.000 1.026 113 V CB 1.326 33.165 31.823 0.027 0.000 1.080 113 V HN 0.682 nan 8.190 nan 0.000 0.444 114 P HA 0.165 nan 4.420 nan 0.000 0.271 114 P C 0.117 177.363 177.300 -0.090 0.000 1.244 114 P CA 0.160 63.197 63.100 -0.105 0.000 0.793 114 P CB 0.162 31.704 31.700 -0.263 0.000 0.984 115 T N 0.010 114.492 114.554 -0.121 0.000 2.939 115 T HA -0.019 4.331 4.350 0.000 0.000 0.312 115 T C 1.363 176.035 174.700 -0.046 0.000 1.064 115 T CA 0.685 62.750 62.100 -0.058 0.000 1.136 115 T CB -0.237 68.581 68.868 -0.084 0.000 1.035 115 T HN 0.455 nan 8.240 nan 0.000 0.538 116 S N 2.860 118.578 115.700 0.029 0.000 2.595 116 S HA 0.023 4.493 4.470 0.000 0.000 0.235 116 S C 1.096 175.735 174.600 0.066 0.000 0.974 116 S CA 0.244 58.469 58.200 0.042 0.000 0.942 116 S CB 0.012 63.254 63.200 0.071 0.000 0.766 116 S HN 0.766 nan 8.310 nan 0.000 0.536 117 E N 0.549 120.812 120.200 0.104 0.000 2.444 117 E HA 0.259 4.609 4.350 0.000 0.000 0.191 117 E C 1.232 177.939 176.600 0.179 0.000 1.041 117 E CA -0.191 56.339 56.400 0.217 0.000 0.883 117 E CB -0.012 29.928 29.700 0.399 0.000 1.024 117 E HN 0.393 nan 8.360 nan 0.000 0.470 118 L N 1.592 122.772 121.223 -0.071 0.000 2.081 118 L HA -0.136 4.204 4.340 0.000 0.000 0.212 118 L C -0.950 175.795 176.870 -0.209 0.000 1.080 118 L CA 2.058 56.693 54.840 -0.342 0.000 0.754 118 L CB -0.981 40.740 42.059 -0.564 0.000 0.893 118 L HN 0.067 nan 8.230 nan 0.000 0.433 119 P HA -0.142 nan 4.420 nan 0.000 0.215 119 P C 1.552 178.878 177.300 0.044 0.000 1.157 119 P CA 1.917 65.024 63.100 0.013 0.000 0.863 119 P CB -0.124 31.578 31.700 0.003 0.000 0.787 120 A N -0.953 121.892 122.820 0.042 0.000 1.902 120 A HA -0.242 4.078 4.320 0.000 0.000 0.217 120 A C 2.176 179.753 177.584 -0.011 0.000 1.181 120 A CA 1.463 53.466 52.037 -0.056 0.000 0.623 120 A CB -1.711 17.199 19.000 -0.150 0.000 0.818 120 A HN 0.229 nan 8.150 nan 0.000 0.443 121 H N -1.451 117.667 119.070 0.080 0.000 2.256 121 H HA -0.093 4.463 4.556 0.000 0.000 0.299 121 H C 2.130 177.653 175.328 0.324 0.000 1.071 121 H CA 1.970 58.114 56.048 0.161 0.000 1.280 121 H CB -0.519 29.283 29.762 0.067 0.000 1.370 121 H HN 0.627 nan 8.280 nan 0.000 0.490 122 F N 0.861 120.914 119.950 0.172 0.000 2.126 122 F HA -0.212 4.315 4.527 0.000 0.000 0.299 122 F C 2.767 178.630 175.800 0.105 0.000 1.096 122 F CA 0.219 58.263 58.000 0.073 0.000 1.255 122 F CB -0.192 38.758 39.000 -0.084 0.000 0.997 122 F HN 0.046 nan 8.300 nan 0.000 0.479 123 L N -0.715 120.660 121.223 0.252 0.000 2.046 123 L HA -0.232 4.108 4.340 0.000 0.000 0.208 123 L C 2.488 179.420 176.870 0.103 0.000 1.077 123 L CA 1.087 56.008 54.840 0.135 0.000 0.747 123 L CB -0.644 41.453 42.059 0.063 0.000 0.896 123 L HN 0.049 nan 8.230 nan 0.000 0.432 124 S N -1.717 114.026 115.700 0.072 0.000 2.368 124 S HA -0.161 4.309 4.470 0.000 0.000 0.224 124 S C 1.892 176.532 174.600 0.067 0.000 1.029 124 S CA 0.636 58.843 58.200 0.012 0.000 0.988 124 S CB -0.367 62.783 63.200 -0.084 0.000 0.838 124 S HN 0.433 nan 8.310 nan 0.000 0.462 125 H N 0.203 119.362 119.070 0.149 0.000 2.353 125 H HA -0.118 4.438 4.556 0.000 0.000 0.298 125 H C 2.509 177.914 175.328 0.128 0.000 1.103 125 H CA 1.302 57.459 56.048 0.183 0.000 1.293 125 H CB -0.653 29.284 29.762 0.291 0.000 1.372 125 H HN 0.384 nan 8.280 nan 0.000 0.501 126 C N 1.050 120.490 119.300 0.232 0.000 2.413 126 C HA -0.123 4.337 4.460 0.000 0.000 0.277 126 C C 2.789 177.836 174.990 0.095 0.000 1.228 126 C CA 0.914 60.015 59.018 0.138 0.000 1.731 126 C CB -0.411 27.392 27.740 0.104 0.000 2.042 126 C HN 0.572 nan 8.230 nan 0.000 0.468 127 E N 0.355 120.599 120.200 0.074 0.000 2.072 127 E HA -0.114 4.236 4.350 0.000 0.000 0.191 127 E C 2.364 178.992 176.600 0.046 0.000 0.985 127 E CA 0.932 57.359 56.400 0.044 0.000 0.801 127 E CB -0.459 29.254 29.700 0.021 0.000 0.750 127 E HN 0.510 nan 8.360 nan 0.000 0.452 128 R N 0.483 121.018 120.500 0.059 0.000 2.120 128 R HA -0.007 4.333 4.340 0.000 0.000 0.234 128 R C 2.496 178.841 176.300 0.075 0.000 1.123 128 R CA 0.480 56.615 56.100 0.059 0.000 0.975 128 R CB -0.798 29.537 30.300 0.057 0.000 0.866 128 R HN 0.292 nan 8.270 nan 0.000 0.446 129 I N 0.924 121.552 120.570 0.097 0.000 2.179 129 I HA -0.304 3.866 4.170 0.000 0.000 0.242 129 I C 2.193 178.343 176.117 0.055 0.000 1.088 129 I CA 1.540 62.890 61.300 0.083 0.000 1.357 129 I CB -0.188 37.865 38.000 0.088 0.000 1.051 129 I HN 0.133 nan 8.210 nan 0.000 0.409 130 K N 0.702 121.131 120.400 0.048 0.000 2.057 130 K HA -0.087 4.233 4.320 0.000 0.000 0.206 130 K C 2.235 178.852 176.600 0.028 0.000 1.050 130 K CA 1.397 57.704 56.287 0.033 0.000 0.935 130 K CB -0.260 32.258 32.500 0.029 0.000 0.715 130 K HN 0.289 nan 8.250 nan 0.000 0.439 131 A N 1.170 124.006 122.820 0.028 0.000 1.972 131 A HA -0.123 4.197 4.320 0.000 0.000 0.219 131 A C 2.004 179.604 177.584 0.026 0.000 1.169 131 A CA 2.014 54.063 52.037 0.020 0.000 0.635 131 A CB -0.538 18.470 19.000 0.014 0.000 0.810 131 A HN 0.454 nan 8.150 nan 0.000 0.446 132 T N -4.916 109.659 114.554 0.036 0.000 3.132 132 T HA 0.196 4.546 4.350 0.000 0.000 0.274 132 T C 0.402 175.123 174.700 0.036 0.000 1.011 132 T CA 0.220 62.343 62.100 0.038 0.000 0.899 132 T CB -0.304 68.593 68.868 0.048 0.000 1.089 132 T HN 0.362 nan 8.240 nan 0.000 0.543 133 N N 1.498 120.217 118.700 0.032 0.000 2.725 133 N HA -0.208 4.532 4.740 0.000 0.000 0.251 133 N C 1.072 176.599 175.510 0.029 0.000 1.031 133 N CA 1.240 54.306 53.050 0.027 0.000 0.720 133 N CB -1.543 36.957 38.487 0.022 0.000 0.930 133 N HN 1.163 nan 8.380 nan 0.000 0.543 134 G N -0.761 108.062 108.800 0.038 0.000 2.162 134 G HA2 -0.360 3.600 3.960 0.000 0.000 0.260 134 G HA3 -0.360 3.600 3.960 0.000 0.000 0.260 134 G C 1.036 175.963 174.900 0.045 0.000 0.976 134 G CA 0.982 46.105 45.100 0.038 0.000 0.655 134 G HN 0.579 nan 8.290 nan 0.000 0.533 135 K N -0.159 120.270 120.400 0.049 0.000 2.044 135 K HA 0.034 4.354 4.320 0.000 0.000 0.204 135 K C 0.557 177.203 176.600 0.075 0.000 1.049 135 K CA 0.779 57.098 56.287 0.053 0.000 0.945 135 K CB -0.066 32.463 32.500 0.047 0.000 0.724 135 K HN 0.350 nan 8.250 nan 0.000 0.440 136 D N 0.479 120.932 120.400 0.089 0.000 2.424 136 D HA 0.047 4.687 4.640 0.000 0.000 0.244 136 D C 0.499 176.900 176.300 0.168 0.000 1.134 136 D CA 0.611 54.681 54.000 0.117 0.000 0.881 136 D CB 0.944 41.807 40.800 0.104 0.000 1.191 136 D HN 0.012 nan 8.370 nan 0.000 0.445 137 R N 0.437 121.061 120.500 0.206 0.000 2.539 137 R HA 0.218 4.558 4.340 0.000 0.000 0.342 137 R C -0.820 175.733 176.300 0.423 0.000 0.941 137 R CA -0.089 56.177 56.100 0.276 0.000 1.146 137 R CB 1.085 31.498 30.300 0.189 0.000 1.541 137 R HN 0.155 nan 8.270 nan 0.000 0.525 138 V N 2.083 122.195 119.914 0.331 0.000 2.638 138 V HA 0.462 4.582 4.120 0.000 0.000 0.306 138 V C -0.772 175.386 176.094 0.107 0.000 1.052 138 V CA -0.807 61.681 62.300 0.313 0.000 0.885 138 V CB 2.617 34.582 31.823 0.236 0.000 0.999 138 V HN 0.024 nan 8.190 nan 0.000 0.424 139 I N 5.091 125.698 120.570 0.062 0.000 2.418 139 I HA 0.541 4.711 4.170 0.000 0.000 0.287 139 I C -0.384 175.759 176.117 0.043 0.000 1.008 139 I CA -0.363 60.881 61.300 -0.093 0.000 1.104 139 I CB 1.683 39.495 38.000 -0.312 0.000 1.264 139 I HN 0.680 nan 8.210 nan 0.000 0.438 140 M N 6.553 126.108 119.600 -0.075 0.000 2.395 140 M HA 0.439 4.919 4.480 0.000 0.000 0.307 140 M C -1.763 174.307 176.300 -0.384 0.000 1.091 140 M CA -0.506 54.756 55.300 -0.064 0.000 0.919 140 M CB 2.263 34.877 32.600 0.023 0.000 1.662 140 M HN 0.642 nan 8.290 nan 0.000 0.440 141 H N 4.483 123.229 119.070 -0.540 0.000 2.529 141 H HA 0.733 5.289 4.556 0.000 0.000 0.348 141 H C -1.551 173.514 175.328 -0.438 0.000 1.079 141 H CA -0.629 54.855 56.048 -0.940 0.000 1.198 141 H CB 1.407 30.279 29.762 -1.484 0.000 1.521 141 H HN 0.950 nan 8.280 nan 0.000 0.514 142 C N 3.522 122.280 119.300 -0.903 0.000 3.239 142 C HA 0.440 4.900 4.460 0.000 0.000 0.317 142 C C -0.632 174.070 174.990 -0.480 0.000 1.310 142 C CA -0.884 57.737 59.018 -0.662 0.000 1.371 142 C CB 1.018 28.560 27.740 -0.330 0.000 1.714 142 C HN 1.040 nan 8.230 nan 0.000 0.473 143 H N 1.684 120.493 119.070 -0.435 0.000 2.652 143 H HA 0.469 5.025 4.556 0.000 0.000 0.233 143 H C 0.846 176.042 175.328 -0.219 0.000 1.762 143 H CA 0.020 55.922 56.048 -0.242 0.000 1.285 143 H CB 0.398 30.101 29.762 -0.100 0.000 1.668 143 H HN 0.930 nan 8.280 nan 0.000 0.550 144 A N 2.147 124.759 122.820 -0.346 0.000 2.473 144 A HA -0.002 4.318 4.320 0.000 0.000 0.282 144 A C 1.587 179.080 177.584 -0.153 0.000 1.163 144 A CA -0.246 51.460 52.037 -0.552 0.000 0.827 144 A CB -0.114 18.388 19.000 -0.829 0.000 1.098 144 A HN 0.660 nan 8.150 nan 0.000 0.515 145 T N 2.684 117.246 114.554 0.014 0.000 2.592 145 T HA -0.239 4.111 4.350 0.000 0.000 0.267 145 T C 1.805 176.548 174.700 0.072 0.000 1.060 145 T CA 2.136 64.282 62.100 0.075 0.000 1.167 145 T CB -0.357 68.576 68.868 0.109 0.000 0.863 145 T HN 0.779 nan 8.240 nan 0.000 0.431 146 N N 1.025 119.762 118.700 0.061 0.000 2.188 146 N HA 0.028 4.768 4.740 0.000 0.000 0.184 146 N C 2.003 177.568 175.510 0.091 0.000 1.018 146 N CA 0.846 53.939 53.050 0.071 0.000 0.858 146 N CB -0.391 38.129 38.487 0.056 0.000 0.989 146 N HN 0.339 nan 8.380 nan 0.000 0.426 147 L N 0.923 122.171 121.223 0.041 0.000 2.083 147 L HA -0.092 4.248 4.340 0.000 0.000 0.209 147 L C 2.252 179.195 176.870 0.122 0.000 1.083 147 L CA 0.771 55.651 54.840 0.068 0.000 0.752 147 L CB -0.267 41.746 42.059 -0.077 0.000 0.899 147 L HN 0.093 nan 8.230 nan 0.000 0.433 148 I N -0.422 120.211 120.570 0.105 0.000 2.142 148 I HA -0.299 3.871 4.170 0.000 0.000 0.240 148 I C 2.802 179.162 176.117 0.404 0.000 1.078 148 I CA 1.222 62.645 61.300 0.206 0.000 1.343 148 I CB -0.488 37.633 38.000 0.201 0.000 1.046 148 I HN 0.199 nan 8.210 nan 0.000 0.405 149 A N 0.980 123.992 122.820 0.320 0.000 1.892 149 A HA -0.211 4.109 4.320 0.000 0.000 0.218 149 A C 2.293 180.133 177.584 0.426 0.000 1.188 149 A CA 1.611 53.847 52.037 0.332 0.000 0.631 149 A CB -1.059 18.036 19.000 0.160 0.000 0.822 149 A HN 0.424 nan 8.150 nan 0.000 0.447 150 L N 0.142 121.572 121.223 0.345 0.000 2.187 150 L HA -0.167 4.173 4.340 0.000 0.000 0.213 150 L C 2.797 179.967 176.870 0.499 0.000 1.100 150 L CA 1.674 56.730 54.840 0.360 0.000 0.765 150 L CB -0.869 41.373 42.059 0.305 0.000 0.904 150 L HN 0.704 nan 8.230 nan 0.000 0.437 151 T N -4.365 110.484 114.554 0.492 0.000 3.072 151 T HA -0.162 4.188 4.350 0.000 0.000 0.266 151 T C 1.399 176.265 174.700 0.277 0.000 1.127 151 T CA 0.760 63.041 62.100 0.301 0.000 1.107 151 T CB -0.362 68.382 68.868 -0.207 0.000 0.910 151 T HN 0.286 nan 8.240 nan 0.000 0.513 152 Y N 1.195 121.728 120.300 0.389 0.000 2.517 152 Y HA 0.304 4.854 4.550 0.000 0.000 0.281 152 Y C 2.516 178.537 175.900 0.201 0.000 1.125 152 Y CA 0.090 58.403 58.100 0.355 0.000 1.283 152 Y CB 0.162 38.755 38.460 0.222 0.000 1.042 152 Y HN 0.319 nan 8.280 nan 0.000 0.547 153 V N -3.547 116.554 119.914 0.313 0.000 3.151 153 V HA 0.244 4.364 4.120 0.000 0.000 0.241 153 V C 0.618 176.741 176.094 0.048 0.000 1.173 153 V CA -0.099 62.288 62.300 0.146 0.000 1.154 153 V CB -0.259 31.624 31.823 0.101 0.000 0.898 153 V HN -0.002 nan 8.190 nan 0.000 0.473 154 L N 2.085 123.330 121.223 0.037 0.000 2.395 154 L HA 0.387 4.727 4.340 0.000 0.000 0.269 154 L C 0.502 177.401 176.870 0.049 0.000 1.133 154 L CA -0.060 54.718 54.840 -0.103 0.000 0.812 154 L CB 1.084 42.841 42.059 -0.503 0.000 1.125 154 L HN 0.393 nan 8.230 nan 0.000 0.452 155 E N 2.414 122.615 120.200 0.002 0.000 2.417 155 E HA -0.073 4.277 4.350 0.000 0.000 0.261 155 E C -0.197 176.509 176.600 0.176 0.000 1.000 155 E CA 0.038 56.476 56.400 0.064 0.000 0.919 155 E CB 0.264 29.973 29.700 0.016 0.000 0.955 155 E HN 0.469 nan 8.360 nan 0.000 0.455 156 N N 5.279 124.074 118.700 0.160 0.000 2.892 156 N HA -0.027 4.713 4.740 0.000 0.000 0.300 156 N C -0.985 174.559 175.510 0.058 0.000 1.211 156 N CA 0.087 53.212 53.050 0.124 0.000 1.158 156 N CB 0.188 38.663 38.487 -0.020 0.000 1.455 156 N HN 0.435 nan 8.380 nan 0.000 0.524 157 D N -0.029 120.445 120.400 0.123 0.000 2.780 157 D HA 0.127 4.767 4.640 0.000 0.000 0.242 157 D C 0.744 177.065 176.300 0.036 0.000 1.135 157 D CA -0.455 53.569 54.000 0.040 0.000 0.859 157 D CB 1.882 42.698 40.800 0.026 0.000 1.530 157 D HN 0.010 nan 8.370 nan 0.000 0.493 158 T N 2.085 116.608 114.554 -0.051 0.000 2.699 158 T HA -0.175 4.175 4.350 0.000 0.000 0.268 158 T C 1.752 176.392 174.700 -0.101 0.000 1.036 158 T CA 2.016 64.042 62.100 -0.123 0.000 1.147 158 T CB -0.093 68.673 68.868 -0.170 0.000 0.862 158 T HN 0.588 nan 8.240 nan 0.000 0.446 159 A N 0.633 123.414 122.820 -0.065 0.000 1.902 159 A HA -0.030 4.290 4.320 0.000 0.000 0.217 159 A C 2.589 180.116 177.584 -0.095 0.000 1.181 159 A CA 1.380 53.367 52.037 -0.085 0.000 0.623 159 A CB -0.891 18.086 19.000 -0.039 0.000 0.818 159 A HN 0.369 nan 8.150 nan 0.000 0.443 160 V N -1.508 118.381 119.914 -0.041 0.000 2.270 160 V HA -0.221 3.899 4.120 0.000 0.000 0.245 160 V C 2.285 178.322 176.094 -0.095 0.000 1.043 160 V CA 2.092 64.358 62.300 -0.057 0.000 1.014 160 V CB -0.965 30.838 31.823 -0.033 0.000 0.645 160 V HN 0.548 nan 8.190 nan 0.000 0.447 161 F N 0.727 120.604 119.950 -0.122 0.000 2.134 161 F HA -0.179 4.348 4.527 0.000 0.000 0.299 161 F C 2.602 178.293 175.800 -0.182 0.000 1.097 161 F CA 2.094 60.022 58.000 -0.120 0.000 1.264 161 F CB -0.673 38.245 39.000 -0.137 0.000 1.001 161 F HN 0.091 nan 8.300 nan 0.000 0.479 162 T N -0.623 113.856 114.554 -0.126 0.000 2.708 162 T HA -0.236 4.114 4.350 0.000 0.000 0.266 162 T C 2.005 176.297 174.700 -0.680 0.000 1.037 162 T CA 1.575 63.401 62.100 -0.456 0.000 1.146 162 T CB -0.254 68.221 68.868 -0.655 0.000 0.865 162 T HN -0.002 nan 8.240 nan 0.000 0.435 163 R N 1.293 121.523 120.500 -0.450 0.000 2.073 163 R HA -0.030 4.310 4.340 0.000 0.000 0.234 163 R C 2.460 178.742 176.300 -0.029 0.000 1.134 163 R CA 1.527 57.502 56.100 -0.209 0.000 0.952 163 R CB -0.707 29.543 30.300 -0.084 0.000 0.850 163 R HN 0.278 nan 8.270 nan 0.000 0.433 164 Q N 0.207 119.973 119.800 -0.056 0.000 2.084 164 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 164 Q C 2.271 178.301 176.000 0.050 0.000 0.978 164 Q CA 1.497 57.301 55.803 0.001 0.000 0.844 164 Q CB -0.228 28.479 28.738 -0.051 0.000 0.898 164 Q HN 0.405 nan 8.270 nan 0.000 0.426 165 L N -1.170 120.090 121.223 0.062 0.000 2.093 165 L HA -0.163 4.177 4.340 0.000 0.000 0.208 165 L C 2.241 179.281 176.870 0.284 0.000 1.085 165 L CA 0.779 55.734 54.840 0.190 0.000 0.755 165 L CB -0.448 41.791 42.059 0.300 0.000 0.904 165 L HN 0.284 nan 8.230 nan 0.000 0.435 166 W N 0.758 122.100 121.300 0.070 0.000 2.374 166 W HA -0.131 4.529 4.660 -0.000 0.000 0.288 166 W C 2.475 178.972 176.519 -0.037 0.000 1.218 166 W CA 0.750 58.062 57.345 -0.054 0.000 1.245 166 W CB -0.554 28.874 29.460 -0.053 0.000 1.126 166 W HN 0.259 nan 8.180 nan 0.000 0.545 167 E N -1.218 119.124 120.200 0.236 0.000 2.216 167 E HA -0.044 4.306 4.350 0.000 0.000 0.192 167 E C 2.348 178.999 176.600 0.086 0.000 0.988 167 E CA 0.933 57.414 56.400 0.136 0.000 0.834 167 E CB -0.502 29.267 29.700 0.116 0.000 0.772 167 E HN 0.186 nan 8.360 nan 0.000 0.479 168 G N 0.034 108.884 108.800 0.083 0.000 2.679 168 G HA2 -0.056 3.904 3.960 0.000 0.000 0.212 168 G HA3 -0.056 3.904 3.960 0.000 0.000 0.212 168 G C 0.302 175.229 174.900 0.046 0.000 1.137 168 G CA 0.142 45.267 45.100 0.042 0.000 0.787 168 G HN 0.015 nan 8.290 nan 0.000 0.534 169 S N -1.868 113.864 115.700 0.054 0.000 2.590 169 S HA 0.253 4.723 4.470 0.000 0.000 0.286 169 S C 0.759 175.352 174.600 -0.010 0.000 1.147 169 S CA -0.551 57.666 58.200 0.028 0.000 0.963 169 S CB 1.237 64.466 63.200 0.048 0.000 1.124 169 S HN 0.066 nan 8.310 nan 0.000 0.458 170 T N 2.393 116.928 114.554 -0.032 0.000 2.653 170 T HA -0.187 4.163 4.350 0.000 0.000 0.268 170 T C 1.994 176.592 174.700 -0.170 0.000 1.035 170 T CA 1.990 64.042 62.100 -0.080 0.000 1.154 170 T CB -0.234 68.599 68.868 -0.058 0.000 0.862 170 T HN 0.820 nan 8.240 nan 0.000 0.441 171 E N 0.848 120.947 120.200 -0.168 0.000 2.409 171 E HA -0.093 4.257 4.350 0.000 0.000 0.198 171 E C 2.173 178.585 176.600 -0.313 0.000 1.024 171 E CA 0.613 56.858 56.400 -0.258 0.000 0.861 171 E CB -1.017 28.576 29.700 -0.178 0.000 0.788 171 E HN 0.506 nan 8.360 nan 0.000 0.521 172 C N 1.207 120.333 119.300 -0.290 0.000 2.398 172 C HA -0.136 4.324 4.460 0.000 0.000 0.276 172 C C 2.748 177.208 174.990 -0.883 0.000 1.222 172 C CA 1.059 59.746 59.018 -0.550 0.000 1.746 172 C CB -1.340 26.238 27.740 -0.270 0.000 2.039 172 C HN 0.565 nan 8.230 nan 0.000 0.470 173 L N 0.518 121.249 121.223 -0.821 0.000 2.131 173 L HA -0.113 4.227 4.340 0.000 0.000 0.210 173 L C 2.272 178.733 176.870 -0.681 0.000 1.092 173 L CA 1.522 55.627 54.840 -1.224 0.000 0.759 173 L CB -0.148 41.100 42.059 -1.352 0.000 0.903 173 L HN 0.218 nan 8.230 nan 0.000 0.435 174 V N -1.293 118.299 119.914 -0.536 0.000 2.591 174 V HA -0.153 3.967 4.120 0.000 0.000 0.249 174 V C 2.293 178.241 176.094 -0.244 0.000 1.053 174 V CA 1.237 63.296 62.300 -0.401 0.000 1.068 174 V CB 0.383 31.836 31.823 -0.616 0.000 0.689 174 V HN 0.290 nan 8.190 nan 0.000 0.462 175 V N -0.027 119.744 119.914 -0.239 0.000 2.407 175 V HA -0.020 4.100 4.120 0.000 0.000 0.245 175 V C 1.037 177.220 176.094 0.149 0.000 1.041 175 V CA 1.427 63.712 62.300 -0.025 0.000 1.040 175 V CB -0.403 31.462 31.823 0.070 0.000 0.671 175 V HN 0.702 nan 8.190 nan 0.000 0.455 176 F N -0.677 119.335 119.950 0.104 0.000 2.622 176 F HA 0.544 5.071 4.527 -0.000 0.000 0.338 176 F C -1.815 174.175 175.800 0.316 0.000 1.334 176 F CA -2.797 55.314 58.000 0.186 0.000 1.179 176 F CB 0.044 39.160 39.000 0.193 0.000 1.471 176 F HN -0.054 nan 8.300 nan 0.000 0.576 177 P HA -0.155 nan 4.420 nan 0.000 0.222 177 P C 0.448 178.003 177.300 0.425 0.000 1.147 177 P CA 1.284 64.485 63.100 0.169 0.000 0.790 177 P CB 0.416 32.123 31.700 0.011 0.000 0.780 178 D N -0.110 120.516 120.400 0.377 0.000 2.363 178 D HA 0.125 4.765 4.640 0.000 0.000 0.226 178 D C 1.424 178.025 176.300 0.503 0.000 1.020 178 D CA 0.989 55.193 54.000 0.339 0.000 0.892 178 D CB -0.043 40.875 40.800 0.196 0.000 0.900 178 D HN 0.203 nan 8.370 nan 0.000 0.531 179 G N -0.018 109.146 108.800 0.606 0.000 2.741 179 G HA2 -0.233 3.727 3.960 0.000 0.000 0.222 179 G HA3 -0.233 3.727 3.960 0.000 0.000 0.222 179 G C -0.476 174.555 174.900 0.219 0.000 1.364 179 G CA -0.429 44.907 45.100 0.394 0.000 0.866 179 G HN 0.139 nan 8.290 nan 0.000 0.555 180 V N 1.288 121.113 119.914 -0.149 0.000 2.378 180 V HA 0.700 4.820 4.120 0.000 0.000 0.288 180 V C 1.185 176.924 176.094 -0.592 0.000 1.016 180 V CA 0.145 62.251 62.300 -0.324 0.000 0.840 180 V CB 1.070 32.735 31.823 -0.264 0.000 0.994 180 V HN 1.655 nan 8.190 nan 0.000 0.431 181 G N 3.599 111.995 108.800 -0.673 0.000 2.476 181 G HA2 0.643 4.603 3.960 0.000 0.000 0.269 181 G HA3 0.643 4.603 3.960 0.000 0.000 0.269 181 G C -0.931 173.768 174.900 -0.336 0.000 1.195 181 G CA -0.281 44.474 45.100 -0.575 0.000 0.843 181 G HN 0.734 nan 8.290 nan 0.000 0.545 182 I N 0.472 120.881 120.570 -0.269 0.000 2.607 182 I HA 0.502 4.672 4.170 0.000 0.000 0.290 182 I C -0.845 175.157 176.117 -0.191 0.000 1.129 182 I CA -0.930 60.208 61.300 -0.271 0.000 1.042 182 I CB 1.703 39.476 38.000 -0.378 0.000 1.242 182 I HN 0.336 nan 8.210 nan 0.000 0.421 183 L N 7.738 128.853 121.223 -0.181 0.000 2.358 183 L HA 0.682 5.022 4.340 0.000 0.000 0.268 183 L C -2.211 174.536 176.870 -0.205 0.000 1.032 183 L CA -1.828 52.902 54.840 -0.184 0.000 0.805 183 L CB 1.334 43.254 42.059 -0.231 0.000 1.253 183 L HN 0.417 nan 8.230 nan 0.000 0.452 184 P HA -0.029 nan 4.420 nan 0.000 0.276 184 P C -1.087 176.137 177.300 -0.126 0.000 1.252 184 P CA -0.576 62.464 63.100 -0.100 0.000 0.802 184 P CB 0.566 32.238 31.700 -0.047 0.000 1.035 185 W N 2.410 123.608 121.300 -0.170 0.000 2.193 185 W HA 0.263 4.923 4.660 0.000 0.000 0.338 185 W C -0.537 175.883 176.519 -0.165 0.000 1.310 185 W CA 0.562 57.821 57.345 -0.145 0.000 1.243 185 W CB 0.185 29.691 29.460 0.077 0.000 1.165 185 W HN 0.222 nan 8.180 nan 0.000 0.566 186 M N 4.778 123.632 119.600 -1.244 0.000 2.569 186 M HA 0.230 4.710 4.480 0.000 0.000 0.279 186 M C -0.832 174.459 176.300 -1.681 0.000 1.253 186 M CA -1.259 53.384 55.300 -1.095 0.000 0.867 186 M CB 1.818 33.974 32.600 -0.740 0.000 1.727 186 M HN -0.044 nan 8.290 nan 0.000 0.467 187 V N 3.802 123.157 119.914 -0.930 0.000 2.485 187 V HA 0.146 4.266 4.120 0.000 0.000 0.287 187 V C -1.882 173.905 176.094 -0.511 0.000 1.022 187 V CA -0.764 61.201 62.300 -0.560 0.000 1.067 187 V CB -0.320 31.412 31.823 -0.151 0.000 0.967 187 V HN 0.583 nan 8.190 nan 0.000 0.479 188 P HA 0.223 nan 4.420 nan 0.000 0.274 188 P C 0.723 177.969 177.300 -0.090 0.000 1.246 188 P CA 0.609 63.559 63.100 -0.250 0.000 0.795 188 P CB 0.898 32.679 31.700 0.136 0.000 1.006 189 G N -0.201 108.588 108.800 -0.018 0.000 2.179 189 G HA2 -0.180 3.780 3.960 0.000 0.000 0.257 189 G HA3 -0.180 3.780 3.960 0.000 0.000 0.257 189 G C 0.218 175.098 174.900 -0.033 0.000 1.010 189 G CA 0.598 45.711 45.100 0.022 0.000 0.736 189 G HN 0.939 nan 8.290 nan 0.000 0.513 190 T N -3.697 110.797 114.554 -0.100 0.000 2.942 190 T HA 0.642 4.992 4.350 0.000 0.000 0.289 190 T C 0.690 175.331 174.700 -0.099 0.000 1.044 190 T CA -0.009 62.032 62.100 -0.098 0.000 1.023 190 T CB 2.084 70.869 68.868 -0.138 0.000 1.123 190 T HN -0.146 nan 8.240 nan 0.000 0.512 191 D N 0.531 120.889 120.400 -0.071 0.000 2.178 191 D HA -0.019 4.621 4.640 0.000 0.000 0.202 191 D C 2.266 178.511 176.300 -0.093 0.000 0.974 191 D CA 1.348 55.313 54.000 -0.059 0.000 0.841 191 D CB -0.390 40.391 40.800 -0.033 0.000 0.953 191 D HN 0.722 nan 8.370 nan 0.000 0.478 192 A N 1.158 123.906 122.820 -0.119 0.000 1.877 192 A HA -0.141 4.179 4.320 0.000 0.000 0.216 192 A C 2.301 179.754 177.584 -0.219 0.000 1.186 192 A CA 0.815 52.764 52.037 -0.147 0.000 0.620 192 A CB -0.714 18.198 19.000 -0.147 0.000 0.822 192 A HN 0.252 nan 8.150 nan 0.000 0.443 193 I N -0.635 119.748 120.570 -0.311 0.000 2.315 193 I HA -0.123 4.047 4.170 0.000 0.000 0.248 193 I C 2.350 178.267 176.117 -0.333 0.000 1.117 193 I CA 1.202 62.215 61.300 -0.479 0.000 1.404 193 I CB -0.328 37.181 38.000 -0.818 0.000 1.071 193 I HN 0.354 nan 8.210 nan 0.000 0.419 194 G N -0.201 108.473 108.800 -0.209 0.000 2.421 194 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 194 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 194 G C 1.495 176.326 174.900 -0.115 0.000 1.171 194 G CA 0.585 45.607 45.100 -0.129 0.000 0.775 194 G HN 0.437 nan 8.290 nan 0.000 0.543 195 Q N 0.116 119.855 119.800 -0.102 0.000 2.079 195 Q HA 0.069 4.409 4.340 0.000 0.000 0.200 195 Q C 2.977 178.921 176.000 -0.094 0.000 0.974 195 Q CA 1.180 56.937 55.803 -0.077 0.000 0.840 195 Q CB -0.237 28.463 28.738 -0.064 0.000 0.898 195 Q HN 0.475 nan 8.270 nan 0.000 0.430 196 A N 0.269 123.009 122.820 -0.134 0.000 1.969 196 A HA -0.158 4.162 4.320 0.000 0.000 0.218 196 A C 2.159 179.672 177.584 -0.118 0.000 1.169 196 A CA 1.722 53.677 52.037 -0.136 0.000 0.635 196 A CB -0.645 18.237 19.000 -0.197 0.000 0.810 196 A HN 0.295 nan 8.150 nan 0.000 0.445 197 T N 0.135 114.609 114.554 -0.135 0.000 2.770 197 T HA 0.056 4.406 4.350 0.000 0.000 0.263 197 T C 2.277 176.908 174.700 -0.115 0.000 1.039 197 T CA 1.369 63.391 62.100 -0.129 0.000 1.142 197 T CB -0.420 68.298 68.868 -0.250 0.000 0.868 197 T HN 0.574 nan 8.240 nan 0.000 0.435 198 A N 1.670 124.430 122.820 -0.099 0.000 1.908 198 A HA -0.206 4.114 4.320 0.000 0.000 0.218 198 A C 2.284 179.846 177.584 -0.036 0.000 1.181 198 A CA 1.625 53.629 52.037 -0.056 0.000 0.627 198 A CB -0.694 18.289 19.000 -0.028 0.000 0.818 198 A HN 0.576 nan 8.150 nan 0.000 0.445 199 Q N -0.629 119.147 119.800 -0.039 0.000 2.061 199 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 199 Q C 1.957 177.950 176.000 -0.010 0.000 0.984 199 Q CA 1.466 57.253 55.803 -0.026 0.000 0.846 199 Q CB -0.273 28.446 28.738 -0.032 0.000 0.902 199 Q HN 0.618 nan 8.270 nan 0.000 0.421 200 E N 0.497 120.698 120.200 0.002 0.000 2.110 200 E HA -0.135 4.215 4.350 0.000 0.000 0.193 200 E C 1.923 178.560 176.600 0.062 0.000 0.988 200 E CA 0.913 57.359 56.400 0.077 0.000 0.804 200 E CB -0.170 29.570 29.700 0.066 0.000 0.745 200 E HN 0.430 nan 8.360 nan 0.000 0.458 201 M N 0.689 120.294 119.600 0.009 0.000 2.446 201 M HA -0.141 4.339 4.480 0.000 0.000 0.263 201 M C 1.889 178.176 176.300 -0.021 0.000 1.066 201 M CA 1.083 56.381 55.300 -0.003 0.000 1.087 201 M CB -0.637 31.951 32.600 -0.020 0.000 1.406 201 M HN 0.142 nan 8.290 nan 0.000 0.459 202 Q N -0.071 119.708 119.800 -0.034 0.000 2.226 202 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 202 Q C 1.981 177.932 176.000 -0.082 0.000 0.975 202 Q CA 1.321 57.099 55.803 -0.042 0.000 0.866 202 Q CB -0.008 28.707 28.738 -0.037 0.000 0.915 202 Q HN 0.315 nan 8.270 nan 0.000 0.440 203 K N -0.854 119.444 120.400 -0.170 0.000 2.412 203 K HA 0.061 4.381 4.320 0.000 0.000 0.201 203 K C -0.020 176.392 176.600 -0.315 0.000 1.275 203 K CA 0.368 56.477 56.287 -0.297 0.000 0.910 203 K CB 0.530 32.724 32.500 -0.510 0.000 1.346 203 K HN 0.029 nan 8.250 nan 0.000 0.490 204 H N 0.757 119.838 119.070 0.019 0.000 2.548 204 H HA 0.161 4.717 4.556 0.000 0.000 0.331 204 H C 0.575 175.904 175.328 0.002 0.000 1.093 204 H CA 0.584 56.643 56.048 0.019 0.000 1.367 204 H CB 1.882 31.634 29.762 -0.017 0.000 1.455 204 H HN 0.313 nan 8.280 nan 0.000 0.519 205 S N 2.474 118.253 115.700 0.131 0.000 2.528 205 S HA 0.149 4.619 4.470 0.000 0.000 0.219 205 S C 0.612 175.211 174.600 -0.003 0.000 0.985 205 S CA -0.141 58.097 58.200 0.062 0.000 0.914 205 S CB 0.285 63.536 63.200 0.086 0.000 0.776 205 S HN 0.355 nan 8.310 nan 0.000 0.526 206 L N 1.784 122.987 121.223 -0.032 0.000 2.385 206 L HA 0.685 5.025 4.340 0.000 0.000 0.273 206 L C -1.395 175.386 176.870 -0.149 0.000 0.990 206 L CA -0.800 53.945 54.840 -0.159 0.000 0.821 206 L CB 2.341 44.190 42.059 -0.351 0.000 1.279 206 L HN -0.019 nan 8.230 nan 0.000 0.412 207 V N 4.389 124.206 119.914 -0.161 0.000 2.686 207 V HA 0.451 4.571 4.120 0.000 0.000 0.306 207 V C -0.320 175.649 176.094 -0.208 0.000 1.065 207 V CA -0.495 61.705 62.300 -0.166 0.000 0.894 207 V CB 2.274 34.029 31.823 -0.113 0.000 1.004 207 V HN 0.515 nan 8.190 nan 0.000 0.424 208 L N 3.516 124.600 121.223 -0.232 0.000 2.309 208 L HA 0.519 4.859 4.340 0.000 0.000 0.282 208 L C -1.102 175.752 176.870 -0.028 0.000 1.036 208 L CA -0.283 54.412 54.840 -0.242 0.000 0.806 208 L CB 1.520 43.301 42.059 -0.465 0.000 1.220 208 L HN 0.569 nan 8.230 nan 0.000 0.429 209 W N 3.777 124.898 121.300 -0.298 0.000 2.299 209 W HA 0.395 5.055 4.660 -0.000 0.000 0.319 209 W C -2.179 174.141 176.519 -0.332 0.000 1.008 209 W CA -3.212 53.936 57.345 -0.329 0.000 1.384 209 W CB 0.311 29.560 29.460 -0.353 0.000 1.220 209 W HN 0.171 nan 8.180 nan 0.000 0.402 210 P HA -0.068 nan 4.420 nan 0.000 0.265 210 P C -0.003 176.933 177.300 -0.607 0.000 1.187 210 P CA 0.532 63.159 63.100 -0.789 0.000 0.766 210 P CB 0.159 31.093 31.700 -1.277 0.000 0.820 211 F N -1.826 118.076 119.950 -0.080 0.000 3.069 211 F HA -0.311 4.216 4.527 0.000 0.000 0.285 211 F C 1.096 177.033 175.800 0.228 0.000 0.827 211 F CA 1.088 59.076 58.000 -0.020 0.000 1.108 211 F CB -2.272 36.692 39.000 -0.060 0.000 1.252 211 F HN 0.613 nan 8.300 nan 0.000 0.483 212 H N -1.606 117.559 119.070 0.159 0.000 1.785 212 H HA 0.557 5.113 4.556 0.000 0.000 0.156 212 H C 1.277 176.549 175.328 -0.094 0.000 1.015 212 H CA 0.426 56.528 56.048 0.090 0.000 1.056 212 H CB 1.293 31.195 29.762 0.233 0.000 0.903 212 H HN 0.226 nan 8.280 nan 0.000 0.313 213 G N 0.688 109.612 108.800 0.207 0.000 2.393 213 G HA2 0.346 4.306 3.960 0.000 0.000 0.264 213 G HA3 0.346 4.306 3.960 0.000 0.000 0.264 213 G C -1.952 172.892 174.900 -0.092 0.000 1.221 213 G CA 0.098 45.213 45.100 0.025 0.000 0.912 213 G HN 0.377 nan 8.290 nan 0.000 0.483 214 V N -0.435 119.354 119.914 -0.207 0.000 2.925 214 V HA 0.866 4.986 4.120 0.000 0.000 0.311 214 V C -1.703 174.201 176.094 -0.318 0.000 1.104 214 V CA -0.939 61.191 62.300 -0.284 0.000 0.954 214 V CB 1.864 33.471 31.823 -0.359 0.000 1.022 214 V HN 0.677 nan 8.190 nan 0.000 0.427 215 F N 3.155 122.828 119.950 -0.461 0.000 2.520 215 F HA 0.885 5.412 4.527 0.000 0.000 0.322 215 F C 0.628 176.233 175.800 -0.325 0.000 1.103 215 F CA -0.055 57.681 58.000 -0.440 0.000 0.926 215 F CB 2.434 41.070 39.000 -0.606 0.000 1.154 215 F HN 0.680 nan 8.300 nan 0.000 0.453 216 G N 0.855 109.554 108.800 -0.168 0.000 2.612 216 G HA2 0.543 4.503 3.960 0.000 0.000 0.298 216 G HA3 0.543 4.503 3.960 0.000 0.000 0.298 216 G C -1.760 173.100 174.900 -0.066 0.000 1.336 216 G CA -0.749 44.278 45.100 -0.120 0.000 0.953 216 G HN 0.616 nan 8.290 nan 0.000 0.482 217 S N -0.883 114.800 115.700 -0.028 0.000 2.568 217 S HA 0.938 5.408 4.470 0.000 0.000 0.293 217 S C -0.009 174.616 174.600 0.043 0.000 1.089 217 S CA 0.169 58.368 58.200 -0.002 0.000 0.945 217 S CB 1.748 64.943 63.200 -0.007 0.000 1.077 217 S HN 1.836 nan 8.310 nan 0.000 0.485 218 G N 2.100 110.944 108.800 0.073 0.000 2.523 218 G HA2 0.494 4.454 3.960 0.000 0.000 0.291 218 G HA3 0.494 4.454 3.960 0.000 0.000 0.291 218 G C -2.866 172.104 174.900 0.117 0.000 1.450 218 G CA -0.845 44.313 45.100 0.096 0.000 0.790 218 G HN 0.409 nan 8.290 nan 0.000 0.496 219 P HA 0.077 nan 4.420 nan 0.000 0.222 219 P C 0.771 178.146 177.300 0.124 0.000 1.153 219 P CA 1.303 64.467 63.100 0.106 0.000 0.798 219 P CB 0.336 32.083 31.700 0.078 0.000 0.796 220 T N -4.557 110.077 114.554 0.134 0.000 2.841 220 T HA 0.428 4.778 4.350 0.000 0.000 0.296 220 T C 1.055 175.867 174.700 0.187 0.000 1.166 220 T CA -0.825 61.370 62.100 0.158 0.000 1.007 220 T CB 1.051 69.988 68.868 0.114 0.000 1.253 220 T HN -0.225 nan 8.240 nan 0.000 0.511 221 L N 0.278 121.631 121.223 0.217 0.000 2.017 221 L HA -0.045 4.295 4.340 0.000 0.000 0.208 221 L C 2.369 179.376 176.870 0.227 0.000 1.073 221 L CA 1.558 56.533 54.840 0.225 0.000 0.745 221 L CB -0.547 41.641 42.059 0.216 0.000 0.894 221 L HN 0.710 nan 8.230 nan 0.000 0.432 222 D N 0.053 120.559 120.400 0.177 0.000 2.104 222 D HA -0.192 4.448 4.640 0.000 0.000 0.194 222 D C 2.185 178.605 176.300 0.200 0.000 0.994 222 D CA 1.269 55.367 54.000 0.162 0.000 0.830 222 D CB -0.019 40.842 40.800 0.102 0.000 0.959 222 D HN 0.357 nan 8.370 nan 0.000 0.452 223 E N -0.457 119.841 120.200 0.163 0.000 2.106 223 E HA -0.100 4.250 4.350 0.000 0.000 0.192 223 E C 1.988 178.688 176.600 0.167 0.000 0.984 223 E CA 1.164 57.655 56.400 0.152 0.000 0.806 223 E CB 0.003 29.774 29.700 0.119 0.000 0.750 223 E HN 0.242 nan 8.360 nan 0.000 0.458 224 T N 0.810 115.470 114.554 0.176 0.000 2.812 224 T HA -0.122 4.228 4.350 0.000 0.000 0.264 224 T C 1.507 176.304 174.700 0.161 0.000 1.042 224 T CA 0.756 62.943 62.100 0.145 0.000 1.140 224 T CB -0.328 68.624 68.868 0.140 0.000 0.870 224 T HN 0.150 nan 8.240 nan 0.000 0.445 225 F N 2.024 122.049 119.950 0.126 0.000 2.102 225 F HA 0.045 4.572 4.527 0.000 0.000 0.298 225 F C 2.490 178.398 175.800 0.180 0.000 1.105 225 F CA 1.375 59.480 58.000 0.176 0.000 1.239 225 F CB -0.674 38.431 39.000 0.175 0.000 0.991 225 F HN 0.191 nan 8.300 nan 0.000 0.474 226 G N 0.453 109.499 108.800 0.410 0.000 2.442 226 G HA2 -0.305 3.655 3.960 0.000 0.000 0.219 226 G HA3 -0.305 3.655 3.960 0.000 0.000 0.219 226 G C 1.555 176.567 174.900 0.186 0.000 1.141 226 G CA 1.055 46.336 45.100 0.302 0.000 0.763 226 G HN 0.434 nan 8.290 nan 0.000 0.554 227 L N 0.653 121.958 121.223 0.137 0.000 1.994 227 L HA 0.060 4.400 4.340 0.000 0.000 0.208 227 L C 2.683 179.546 176.870 -0.011 0.000 1.071 227 L CA 1.494 56.395 54.840 0.101 0.000 0.745 227 L CB -0.432 41.669 42.059 0.069 0.000 0.892 227 L HN 0.256 nan 8.230 nan 0.000 0.431 228 I N -0.273 120.224 120.570 -0.123 0.000 2.226 228 I HA -0.269 3.901 4.170 0.000 0.000 0.245 228 I C 2.187 178.146 176.117 -0.262 0.000 1.100 228 I CA 1.602 62.719 61.300 -0.305 0.000 1.374 228 I CB -0.521 37.194 38.000 -0.476 0.000 1.057 228 I HN 0.369 nan 8.210 nan 0.000 0.413 229 D N 0.492 120.854 120.400 -0.063 0.000 2.144 229 D HA -0.161 4.479 4.640 0.000 0.000 0.199 229 D C 2.090 178.488 176.300 0.164 0.000 0.984 229 D CA 1.463 55.585 54.000 0.203 0.000 0.834 229 D CB 0.067 41.089 40.800 0.370 0.000 0.955 229 D HN 0.173 nan 8.370 nan 0.000 0.465 230 T N -0.546 114.098 114.554 0.151 0.000 2.777 230 T HA -0.023 4.327 4.350 0.000 0.000 0.266 230 T C 1.902 176.734 174.700 0.220 0.000 1.040 230 T CA 1.366 63.586 62.100 0.200 0.000 1.141 230 T CB -0.367 68.656 68.868 0.258 0.000 0.868 230 T HN 0.233 nan 8.240 nan 0.000 0.444 231 A N 1.478 124.379 122.820 0.135 0.000 1.898 231 A HA -0.085 4.235 4.320 0.000 0.000 0.216 231 A C 2.188 179.773 177.584 0.003 0.000 1.181 231 A CA 1.886 53.946 52.037 0.038 0.000 0.620 231 A CB -0.549 18.265 19.000 -0.309 0.000 0.819 231 A HN 0.459 nan 8.150 nan 0.000 0.442 232 E N 0.232 120.388 120.200 -0.073 0.000 2.150 232 E HA -0.187 4.163 4.350 0.000 0.000 0.193 232 E C 1.895 178.534 176.600 0.066 0.000 0.985 232 E CA 1.669 58.033 56.400 -0.059 0.000 0.814 232 E CB -0.130 29.470 29.700 -0.168 0.000 0.752 232 E HN 0.443 nan 8.360 nan 0.000 0.466 233 K N 0.017 120.483 120.400 0.110 0.000 2.057 233 K HA -0.009 4.311 4.320 0.000 0.000 0.206 233 K C 2.213 178.863 176.600 0.083 0.000 1.050 233 K CA 1.743 58.098 56.287 0.114 0.000 0.935 233 K CB -0.972 31.603 32.500 0.126 0.000 0.715 233 K HN 0.086 nan 8.250 nan 0.000 0.439 234 S N -0.426 115.334 115.700 0.100 0.000 2.368 234 S HA -0.054 4.416 4.470 0.000 0.000 0.224 234 S C 1.966 176.590 174.600 0.040 0.000 1.029 234 S CA 1.280 59.532 58.200 0.087 0.000 0.988 234 S CB -0.595 62.701 63.200 0.161 0.000 0.838 234 S HN 0.460 nan 8.310 nan 0.000 0.462 235 A N 0.974 123.822 122.820 0.047 0.000 1.940 235 A HA -0.187 4.133 4.320 0.000 0.000 0.219 235 A C 2.154 179.733 177.584 -0.009 0.000 1.176 235 A CA 1.919 53.968 52.037 0.020 0.000 0.631 235 A CB -0.954 18.071 19.000 0.041 0.000 0.814 235 A HN 0.759 nan 8.150 nan 0.000 0.446 236 Q N -0.262 119.549 119.800 0.018 0.000 2.084 236 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 236 Q C 1.889 177.876 176.000 -0.022 0.000 0.978 236 Q CA 1.931 57.744 55.803 0.016 0.000 0.844 236 Q CB -0.217 28.551 28.738 0.051 0.000 0.898 236 Q HN 0.396 nan 8.270 nan 0.000 0.426 237 V N 1.122 121.020 119.914 -0.028 0.000 2.295 237 V HA -0.280 3.841 4.120 0.000 0.000 0.246 237 V C 2.367 178.374 176.094 -0.144 0.000 1.049 237 V CA 1.584 63.852 62.300 -0.052 0.000 1.024 237 V CB -0.537 31.270 31.823 -0.027 0.000 0.648 237 V HN 0.404 nan 8.190 nan 0.000 0.447 238 L N -0.454 120.631 121.223 -0.229 0.000 2.042 238 L HA -0.171 4.169 4.340 0.000 0.000 0.210 238 L C 2.491 178.959 176.870 -0.671 0.000 1.076 238 L CA 1.208 55.708 54.840 -0.566 0.000 0.749 238 L CB -0.753 40.966 42.059 -0.566 0.000 0.893 238 L HN 0.200 nan 8.230 nan 0.000 0.432 239 V N -0.030 119.707 119.914 -0.294 0.000 2.343 239 V HA -0.298 3.822 4.120 0.000 0.000 0.247 239 V C 2.488 178.543 176.094 -0.066 0.000 1.051 239 V CA 1.816 64.047 62.300 -0.116 0.000 1.036 239 V CB -0.520 31.297 31.823 -0.009 0.000 0.654 239 V HN 0.430 nan 8.190 nan 0.000 0.451 240 K N -0.412 119.946 120.400 -0.070 0.000 2.057 240 K HA -0.114 4.206 4.320 0.000 0.000 0.206 240 K C 2.075 178.670 176.600 -0.009 0.000 1.050 240 K CA 1.318 57.593 56.287 -0.021 0.000 0.935 240 K CB -0.409 32.082 32.500 -0.015 0.000 0.715 240 K HN 0.308 nan 8.250 nan 0.000 0.439 241 V N 0.824 120.696 119.914 -0.069 0.000 2.295 241 V HA -0.268 3.852 4.120 0.000 0.000 0.246 241 V C 1.970 178.143 176.094 0.130 0.000 1.049 241 V CA 1.684 63.982 62.300 -0.003 0.000 1.024 241 V CB -0.590 31.190 31.823 -0.071 0.000 0.648 241 V HN 0.333 nan 8.190 nan 0.000 0.447 242 Y N -0.196 120.126 120.300 0.038 0.000 2.293 242 Y HA -0.186 4.364 4.550 0.000 0.000 0.291 242 Y C 2.813 178.733 175.900 0.034 0.000 1.137 242 Y CA 0.780 58.896 58.100 0.027 0.000 1.202 242 Y CB -0.162 38.305 38.460 0.012 0.000 0.990 242 Y HN 0.219 nan 8.280 nan 0.000 0.537 243 S N 0.044 115.850 115.700 0.176 0.000 2.423 243 S HA -0.122 4.348 4.470 0.000 0.000 0.231 243 S C 1.612 176.273 174.600 0.101 0.000 1.014 243 S CA 0.975 59.243 58.200 0.113 0.000 0.965 243 S CB -0.196 63.048 63.200 0.074 0.000 0.785 243 S HN 0.424 nan 8.310 nan 0.000 0.495 244 M N 0.183 119.851 119.600 0.114 0.000 2.561 244 M HA 0.187 4.667 4.480 0.000 0.000 0.238 244 M C 1.453 177.849 176.300 0.161 0.000 1.131 244 M CA 0.452 55.822 55.300 0.117 0.000 1.046 244 M CB 0.408 33.072 32.600 0.106 0.000 1.532 244 M HN 0.485 nan 8.290 nan 0.000 0.497 245 G N 0.166 109.063 108.800 0.161 0.000 2.192 245 G HA2 -0.003 3.957 3.960 0.000 0.000 0.193 245 G HA3 -0.003 3.957 3.960 0.000 0.000 0.193 245 G C 0.350 175.328 174.900 0.130 0.000 0.999 245 G CA -0.368 44.820 45.100 0.147 0.000 0.659 245 G HN 0.878 nan 8.290 nan 0.000 0.503 246 G N -0.839 108.079 108.800 0.197 0.000 2.497 246 G HA2 0.321 4.281 3.960 0.000 0.000 0.686 246 G HA3 0.321 4.281 3.960 0.000 0.000 0.686 246 G C -0.183 174.828 174.900 0.186 0.000 1.288 246 G CA -0.141 45.065 45.100 0.177 0.000 0.899 246 G HN 0.955 nan 8.290 nan 0.000 0.608 247 M N -0.093 119.595 119.600 0.148 0.000 2.233 247 M HA 0.392 4.872 4.480 0.000 0.000 0.350 247 M C 0.653 176.989 176.300 0.059 0.000 1.176 247 M CA 0.210 55.609 55.300 0.165 0.000 1.150 247 M CB 0.820 33.499 32.600 0.132 0.000 1.530 247 M HN 0.617 nan 8.290 nan 0.000 0.459 248 W N 0.228 121.551 121.300 0.039 0.000 2.808 248 W HA 0.098 4.758 4.660 -0.000 0.000 0.266 248 W C 0.675 177.210 176.519 0.027 0.000 1.247 248 W CA 0.049 57.411 57.345 0.029 0.000 1.440 248 W CB 0.463 29.937 29.460 0.024 0.000 1.040 248 W HN 0.462 nan 8.180 nan 0.000 0.606 249 Q N -0.527 119.416 119.800 0.238 0.000 2.511 249 Q HA 0.695 5.035 4.340 0.000 0.000 0.289 249 Q C -0.907 175.159 176.000 0.111 0.000 1.021 249 Q CA -0.510 55.379 55.803 0.143 0.000 0.785 249 Q CB 2.619 31.433 28.738 0.128 0.000 1.472 249 Q HN -0.145 nan 8.270 nan 0.000 0.411 250 T N -0.627 113.977 114.554 0.082 0.000 2.677 250 T HA 0.484 4.834 4.350 0.000 0.000 0.305 250 T C -1.121 173.616 174.700 0.061 0.000 1.569 250 T CA -0.700 61.443 62.100 0.073 0.000 0.984 250 T CB 1.073 69.987 68.868 0.076 0.000 1.629 250 T HN 0.550 nan 8.240 nan 0.000 0.494 251 I N 3.438 124.043 120.570 0.058 0.000 2.556 251 I HA 0.252 4.422 4.170 0.000 0.000 0.284 251 I C 1.202 177.352 176.117 0.056 0.000 1.114 251 I CA -0.208 61.122 61.300 0.049 0.000 1.418 251 I CB 1.044 39.071 38.000 0.045 0.000 1.394 251 I HN 0.682 nan 8.210 nan 0.000 0.552 252 S N 6.423 122.150 115.700 0.046 0.000 2.669 252 S HA 0.271 4.741 4.470 0.000 0.000 0.270 252 S C 1.140 175.771 174.600 0.052 0.000 1.225 252 S CA -0.703 57.526 58.200 0.048 0.000 0.991 252 S CB 1.635 64.858 63.200 0.038 0.000 0.987 252 S HN 0.764 nan 8.310 nan 0.000 0.552 253 R N 0.558 121.092 120.500 0.057 0.000 2.091 253 R HA -0.160 4.180 4.340 0.000 0.000 0.238 253 R C 1.540 177.865 176.300 0.043 0.000 1.136 253 R CA 2.118 58.258 56.100 0.065 0.000 0.959 253 R CB -0.563 29.775 30.300 0.063 0.000 0.856 253 R HN 0.801 nan 8.270 nan 0.000 0.437 254 E N 0.466 120.686 120.200 0.032 0.000 2.106 254 E HA -0.149 4.201 4.350 0.000 0.000 0.192 254 E C 1.832 178.439 176.600 0.012 0.000 0.984 254 E CA 1.510 57.923 56.400 0.021 0.000 0.806 254 E CB -0.012 29.699 29.700 0.019 0.000 0.750 254 E HN 0.513 nan 8.360 nan 0.000 0.458 255 E N 0.175 120.384 120.200 0.014 0.000 2.072 255 E HA -0.096 4.254 4.350 0.000 0.000 0.191 255 E C 2.016 178.608 176.600 -0.012 0.000 0.985 255 E CA 0.616 57.020 56.400 0.007 0.000 0.801 255 E CB -0.095 29.613 29.700 0.014 0.000 0.750 255 E HN 0.192 nan 8.360 nan 0.000 0.452 256 L N 0.708 121.922 121.223 -0.016 0.000 2.079 256 L HA -0.210 4.130 4.340 0.000 0.000 0.210 256 L C 2.395 179.206 176.870 -0.098 0.000 1.081 256 L CA 0.989 55.785 54.840 -0.074 0.000 0.752 256 L CB -0.321 41.720 42.059 -0.030 0.000 0.896 256 L HN 0.196 nan 8.230 nan 0.000 0.433 257 I N -0.412 120.133 120.570 -0.042 0.000 2.252 257 I HA -0.253 3.917 4.170 0.000 0.000 0.245 257 I C 2.775 178.876 176.117 -0.028 0.000 1.102 257 I CA 1.069 62.348 61.300 -0.034 0.000 1.385 257 I CB -0.396 37.603 38.000 -0.002 0.000 1.064 257 I HN 0.190 nan 8.210 nan 0.000 0.414 258 A N 0.675 123.487 122.820 -0.015 0.000 1.933 258 A HA -0.224 4.096 4.320 0.000 0.000 0.218 258 A C 2.247 179.836 177.584 0.008 0.000 1.175 258 A CA 1.505 53.539 52.037 -0.005 0.000 0.628 258 A CB -0.762 18.238 19.000 0.000 0.000 0.814 258 A HN 0.389 nan 8.150 nan 0.000 0.444 259 L N 0.088 121.314 121.223 0.004 0.000 2.017 259 L HA -0.032 4.308 4.340 0.000 0.000 0.208 259 L C 2.414 179.332 176.870 0.080 0.000 1.073 259 L CA 2.423 57.296 54.840 0.055 0.000 0.745 259 L CB -1.068 40.964 42.059 -0.045 0.000 0.894 259 L HN 0.293 nan 8.230 nan 0.000 0.432 260 G N -0.777 107.998 108.800 -0.042 0.000 2.418 260 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 260 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 260 G C 1.653 176.563 174.900 0.017 0.000 1.158 260 G CA 0.952 46.023 45.100 -0.048 0.000 0.771 260 G HN 0.437 nan 8.290 nan 0.000 0.545 261 K N -0.036 120.365 120.400 0.002 0.000 2.026 261 K HA -0.082 4.238 4.320 0.000 0.000 0.208 261 K C 2.556 179.143 176.600 -0.021 0.000 1.048 261 K CA 1.230 57.513 56.287 -0.007 0.000 0.929 261 K CB -0.154 32.337 32.500 -0.015 0.000 0.713 261 K HN 0.123 nan 8.250 nan 0.000 0.439 262 R N 0.943 121.425 120.500 -0.030 0.000 2.103 262 R HA -0.125 4.215 4.340 0.000 0.000 0.242 262 R C 1.358 177.474 176.300 -0.305 0.000 1.142 262 R CA 1.642 57.645 56.100 -0.162 0.000 0.960 262 R CB -0.462 29.726 30.300 -0.187 0.000 0.858 262 R HN 0.125 nan 8.270 nan 0.000 0.439 263 F N -0.157 119.759 119.950 -0.057 0.000 2.692 263 F HA 0.337 4.864 4.527 0.000 0.000 0.303 263 F C 1.313 177.087 175.800 -0.044 0.000 1.114 263 F CA 0.434 58.403 58.000 -0.051 0.000 1.361 263 F CB 0.351 39.312 39.000 -0.066 0.000 1.063 263 F HN 0.300 nan 8.300 nan 0.000 0.550 264 G N 1.543 110.375 108.800 0.054 0.000 2.295 264 G HA2 -0.169 3.791 3.960 0.000 0.000 0.287 264 G HA3 -0.169 3.791 3.960 0.000 0.000 0.287 264 G C -0.115 174.810 174.900 0.043 0.000 1.055 264 G CA 0.321 45.440 45.100 0.031 0.000 0.922 264 G HN 0.503 nan 8.290 nan 0.000 0.503 265 V N -3.740 116.197 119.914 0.040 0.000 2.960 265 V HA 0.941 5.061 4.120 0.000 0.000 0.315 265 V C 0.206 176.301 176.094 0.001 0.000 1.087 265 V CA -0.569 61.742 62.300 0.019 0.000 0.982 265 V CB 2.263 34.084 31.823 -0.003 0.000 1.039 265 V HN 0.365 nan 8.190 nan 0.000 0.437 266 T N 4.142 118.705 114.554 0.015 0.000 2.929 266 T HA 0.513 4.863 4.350 0.000 0.000 0.331 266 T C -2.597 172.129 174.700 0.044 0.000 1.120 266 T CA -0.757 61.357 62.100 0.024 0.000 0.973 266 T CB 0.723 69.613 68.868 0.036 0.000 1.036 266 T HN 0.749 nan 8.240 nan 0.000 0.502 267 P HA 0.174 nan 4.420 nan 0.000 0.271 267 P C -0.039 177.425 177.300 0.274 0.000 1.216 267 P CA -0.931 62.206 63.100 0.061 0.000 0.776 267 P CB 0.471 32.037 31.700 -0.224 0.000 0.881 268 L N 2.656 124.180 121.223 0.502 0.000 2.700 268 L HA 0.019 4.359 4.340 0.000 0.000 0.272 268 L C 1.460 178.529 176.870 0.332 0.000 1.176 268 L CA 0.495 55.558 54.840 0.372 0.000 0.961 268 L CB -0.690 41.574 42.059 0.342 0.000 1.249 268 L HN 0.556 nan 8.230 nan 0.000 0.487 269 A N 3.187 126.127 122.820 0.201 0.000 1.908 269 A HA -0.201 4.119 4.320 0.000 0.000 0.218 269 A C 2.130 179.794 177.584 0.133 0.000 1.181 269 A CA 1.888 54.018 52.037 0.155 0.000 0.627 269 A CB -0.857 18.204 19.000 0.101 0.000 0.818 269 A HN 0.961 nan 8.150 nan 0.000 0.445 270 S N -0.437 115.326 115.700 0.105 0.000 2.537 270 S HA 0.207 4.677 4.470 0.000 0.000 0.240 270 S C 1.521 176.150 174.600 0.047 0.000 0.981 270 S CA 0.961 59.202 58.200 0.068 0.000 0.948 270 S CB -0.316 62.917 63.200 0.054 0.000 0.759 270 S HN 0.889 nan 8.310 nan 0.000 0.531 271 A N 0.752 123.608 122.820 0.060 0.000 2.267 271 A HA 0.510 4.830 4.320 0.000 0.000 0.213 271 A C 1.213 178.867 177.584 0.116 0.000 1.192 271 A CA -0.182 51.835 52.037 -0.033 0.000 0.851 271 A CB -0.183 18.587 19.000 -0.384 0.000 0.881 271 A HN 0.523 nan 8.150 nan 0.000 0.494 272 L N 2.163 123.502 121.223 0.193 0.000 2.998 272 L HA 0.135 4.475 4.340 0.000 0.000 0.234 272 L C 0.816 177.751 176.870 0.109 0.000 1.350 272 L CA -0.485 54.471 54.840 0.194 0.000 1.202 272 L CB -0.485 41.689 42.059 0.191 0.000 1.583 272 L HN 0.435 nan 8.230 nan 0.000 0.456 273 S N 0.067 115.815 115.700 0.080 0.000 2.562 273 S HA 0.383 4.853 4.470 0.000 0.000 0.256 273 S C 0.409 175.038 174.600 0.048 0.000 1.248 273 S CA -0.666 57.564 58.200 0.050 0.000 0.988 273 S CB 1.012 64.229 63.200 0.029 0.000 1.035 273 S HN 0.325 nan 8.310 nan 0.000 0.548 274 L N 0.000 121.242 121.223 0.031 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.856 54.840 0.027 0.000 0.813 274 L CB 0.000 42.078 42.059 0.032 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502