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 3ksm_1_B DATA FIRST_RESID 40 DATA SEQUENCE KLLLVLKGDS NAYWRQVYLG AQKAADEAGV TLLHRSTKDD GDIAGQIQIL DATA SEQUENCE SYHLSQAXPD ALILAPNSAE DLTPSVAQYR ARNIPVLVVD SDLAGDAHQG DATA SEQUENCE LVATDNYAAG QLAARALLAT LDLSKERNIA LLRLRAGNAS TDQREQGFLD DATA SEQUENCE VLRKHDKIRI IAAPYAGDDR GAARSEXLRL LKETPTIDGL FTPNESTTIG DATA SEQUENCE ALVAIRQSGX SKQFGFIGFD QTEELEAAXY AGEISNLVVQ NPEYXGYLAV DATA SEQUENCE QRALDLVRGK PIPAFTDTGV RLLQE 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 40 K HA 0.000 nan 4.320 nan 0.000 0.191 40 K C 0.000 176.621 176.600 0.034 0.000 0.988 40 K CA 0.000 56.308 56.287 0.035 0.000 0.838 40 K CB 0.000 32.527 32.500 0.045 0.000 1.064 41 L N 4.593 125.834 121.223 0.030 0.000 2.313 41 L HA 0.508 4.847 4.340 -0.003 0.000 0.283 41 L C -0.543 176.338 176.870 0.018 0.000 1.013 41 L CA -1.247 53.606 54.840 0.022 0.000 0.816 41 L CB 1.398 43.464 42.059 0.011 0.000 1.236 41 L HN 0.460 nan 8.230 nan 0.000 0.419 42 L N 4.675 125.896 121.223 -0.004 0.000 2.264 42 L HA 0.498 4.836 4.340 -0.003 0.000 0.289 42 L C -0.856 175.990 176.870 -0.041 0.000 1.044 42 L CA -0.199 54.606 54.840 -0.058 0.000 0.807 42 L CB 1.360 43.343 42.059 -0.126 0.000 1.192 42 L HN 0.489 nan 8.230 nan 0.000 0.425 43 L N 6.720 127.946 121.223 0.004 0.000 2.319 43 L HA 0.634 4.973 4.340 -0.003 0.000 0.281 43 L C -1.246 175.666 176.870 0.070 0.000 1.005 43 L CA -0.189 54.686 54.840 0.059 0.000 0.828 43 L CB 1.652 43.797 42.059 0.143 0.000 1.227 43 L HN 0.382 nan 8.230 nan 0.000 0.415 44 V N 6.833 126.741 119.914 -0.010 0.000 2.349 44 V HA 0.423 4.542 4.120 -0.003 0.000 0.284 44 V C 0.325 176.361 176.094 -0.097 0.000 1.014 44 V CA -0.459 61.802 62.300 -0.065 0.000 0.826 44 V CB 1.050 32.803 31.823 -0.118 0.000 1.009 44 V HN 0.703 nan 8.190 nan 0.000 0.431 45 L N 3.373 124.523 121.223 -0.123 0.000 2.569 45 L HA 0.518 4.856 4.340 -0.003 0.000 0.247 45 L C 1.581 178.106 176.870 -0.575 0.000 1.135 45 L CA -0.749 53.849 54.840 -0.403 0.000 0.812 45 L CB 0.689 42.492 42.059 -0.428 0.000 1.431 45 L HN 0.454 nan 8.230 nan 0.000 0.499 46 K N -0.156 119.615 120.400 -1.048 0.000 2.217 46 K HA 0.150 4.469 4.320 -0.003 0.000 0.202 46 K C 0.565 176.916 176.600 -0.414 0.000 1.051 46 K CA 0.729 56.654 56.287 -0.603 0.000 0.952 46 K CB 0.165 32.420 32.500 -0.408 0.000 0.736 46 K HN 0.802 nan 8.250 nan 0.000 0.453 47 G N 0.479 108.959 108.800 -0.533 0.000 2.367 47 G HA2 -0.075 3.884 3.960 -0.003 0.000 0.272 47 G HA3 -0.075 3.884 3.960 -0.003 0.000 0.272 47 G C -1.603 173.236 174.900 -0.101 0.000 1.271 47 G CA -0.482 44.490 45.100 -0.215 0.000 0.893 47 G HN 0.025 nan 8.290 nan 0.000 0.485 48 D N -0.715 119.728 120.400 0.070 0.000 2.720 48 D HA 0.394 5.033 4.640 -0.003 0.000 0.285 48 D C 1.483 177.911 176.300 0.214 0.000 1.359 48 D CA 0.423 54.536 54.000 0.189 0.000 0.818 48 D CB 0.417 41.280 40.800 0.105 0.000 1.108 48 D HN 0.189 nan 8.370 nan 0.000 0.474 49 S N -0.406 115.441 115.700 0.245 0.000 2.603 49 S HA 0.158 4.626 4.470 -0.003 0.000 0.220 49 S C 0.464 175.183 174.600 0.197 0.000 0.967 49 S CA -0.046 58.266 58.200 0.187 0.000 0.920 49 S CB 0.076 63.368 63.200 0.154 0.000 0.773 49 S HN 0.278 nan 8.310 nan 0.000 0.529 50 N N -0.151 118.721 118.700 0.287 0.000 2.260 50 N HA 0.384 5.122 4.740 -0.003 0.000 0.293 50 N C 0.300 175.907 175.510 0.162 0.000 1.058 50 N CA -0.133 53.012 53.050 0.159 0.000 0.824 50 N CB 1.870 40.372 38.487 0.026 0.000 1.551 50 N HN 0.070 nan 8.380 nan 0.000 0.475 51 A N 1.635 124.516 122.820 0.102 0.000 2.019 51 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 51 A C 1.746 179.371 177.584 0.069 0.000 1.164 51 A CA 1.125 53.219 52.037 0.095 0.000 0.644 51 A CB -0.723 18.316 19.000 0.066 0.000 0.805 51 A HN 0.783 nan 8.150 nan 0.000 0.449 52 Y N -0.528 119.678 120.300 -0.157 0.000 2.096 52 Y HA -0.360 4.188 4.550 -0.003 0.000 0.278 52 Y C 1.983 177.738 175.900 -0.242 0.000 1.192 52 Y CA 2.287 60.211 58.100 -0.294 0.000 1.143 52 Y CB -0.573 37.547 38.460 -0.566 0.000 0.963 52 Y HN 0.516 nan 8.280 nan 0.000 0.505 53 W N -0.367 121.016 121.300 0.139 0.000 2.425 53 W HA -0.105 4.554 4.660 -0.002 0.000 0.277 53 W C 2.653 179.172 176.519 -0.001 0.000 1.231 53 W CA 0.899 58.275 57.345 0.051 0.000 1.248 53 W CB -0.334 29.212 29.460 0.144 0.000 1.117 53 W HN -0.078 nan 8.180 nan 0.000 0.568 54 R N 0.735 121.362 120.500 0.212 0.000 2.096 54 R HA -0.178 4.161 4.340 -0.003 0.000 0.235 54 R C 2.171 178.528 176.300 0.096 0.000 1.127 54 R CA 1.543 57.748 56.100 0.175 0.000 0.968 54 R CB -0.403 29.980 30.300 0.139 0.000 0.861 54 R HN 0.052 nan 8.270 nan 0.000 0.440 55 Q N -0.240 119.539 119.800 -0.034 0.000 2.119 55 Q HA -0.069 4.270 4.340 -0.003 0.000 0.201 55 Q C 2.216 178.137 176.000 -0.131 0.000 0.972 55 Q CA 1.496 57.236 55.803 -0.105 0.000 0.847 55 Q CB -0.306 28.326 28.738 -0.178 0.000 0.903 55 Q HN 0.281 nan 8.270 nan 0.000 0.433 56 V N 0.792 120.604 119.914 -0.170 0.000 2.295 56 V HA -0.272 3.847 4.120 -0.003 0.000 0.246 56 V C 2.165 178.249 176.094 -0.018 0.000 1.049 56 V CA 1.955 64.209 62.300 -0.077 0.000 1.024 56 V CB -0.904 30.946 31.823 0.044 0.000 0.648 56 V HN 0.280 nan 8.190 nan 0.000 0.447 57 Y N 0.803 121.050 120.300 -0.088 0.000 2.128 57 Y HA -0.240 4.309 4.550 -0.002 0.000 0.284 57 Y C 2.195 178.044 175.900 -0.085 0.000 1.154 57 Y CA 1.666 59.662 58.100 -0.173 0.000 1.149 57 Y CB -0.497 37.766 38.460 -0.329 0.000 0.976 57 Y HN 0.148 nan 8.280 nan 0.000 0.505 58 L N -0.193 120.810 121.223 -0.367 0.000 2.042 58 L HA -0.195 4.144 4.340 -0.003 0.000 0.210 58 L C 2.754 179.468 176.870 -0.259 0.000 1.076 58 L CA 1.402 56.018 54.840 -0.372 0.000 0.749 58 L CB -1.303 40.681 42.059 -0.124 0.000 0.893 58 L HN 0.454 nan 8.230 nan 0.000 0.432 59 G N -0.531 108.185 108.800 -0.140 0.000 2.418 59 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.217 59 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.217 59 G C 1.781 176.684 174.900 0.004 0.000 1.158 59 G CA 0.795 45.889 45.100 -0.010 0.000 0.771 59 G HN 0.468 nan 8.290 nan 0.000 0.545 60 A N 0.183 122.938 122.820 -0.108 0.000 1.902 60 A HA -0.120 4.199 4.320 -0.003 0.000 0.217 60 A C 2.328 179.815 177.584 -0.162 0.000 1.181 60 A CA 2.325 54.292 52.037 -0.117 0.000 0.623 60 A CB -0.490 18.458 19.000 -0.088 0.000 0.818 60 A HN 0.404 nan 8.150 nan 0.000 0.443 61 Q N 0.124 119.727 119.800 -0.329 0.000 2.084 61 Q HA -0.160 4.178 4.340 -0.003 0.000 0.202 61 Q C 2.030 177.953 176.000 -0.128 0.000 0.978 61 Q CA 2.275 57.904 55.803 -0.290 0.000 0.844 61 Q CB -0.311 28.084 28.738 -0.572 0.000 0.898 61 Q HN 0.690 nan 8.270 nan 0.000 0.426 62 K N -0.766 119.588 120.400 -0.077 0.000 2.002 62 K HA -0.154 4.164 4.320 -0.003 0.000 0.209 62 K C 1.905 178.564 176.600 0.098 0.000 1.048 62 K CA 1.380 57.696 56.287 0.048 0.000 0.930 62 K CB -0.363 32.201 32.500 0.107 0.000 0.714 62 K HN 0.237 nan 8.250 nan 0.000 0.438 63 A N 1.081 123.935 122.820 0.056 0.000 1.908 63 A HA -0.141 4.177 4.320 -0.003 0.000 0.218 63 A C 2.346 179.840 177.584 -0.150 0.000 1.181 63 A CA 2.065 53.954 52.037 -0.247 0.000 0.627 63 A CB -0.872 17.766 19.000 -0.604 0.000 0.818 63 A HN 0.532 nan 8.150 nan 0.000 0.445 64 A N -0.052 122.709 122.820 -0.098 0.000 1.902 64 A HA -0.177 4.142 4.320 -0.003 0.000 0.217 64 A C 1.785 179.351 177.584 -0.031 0.000 1.181 64 A CA 1.913 53.914 52.037 -0.060 0.000 0.623 64 A CB -0.619 18.360 19.000 -0.036 0.000 0.818 64 A HN 0.459 nan 8.150 nan 0.000 0.443 65 D N -0.228 120.161 120.400 -0.018 0.000 2.117 65 D HA -0.133 4.505 4.640 -0.003 0.000 0.197 65 D C 1.896 178.200 176.300 0.006 0.000 0.987 65 D CA 1.494 55.495 54.000 0.001 0.000 0.829 65 D CB -0.425 40.380 40.800 0.007 0.000 0.961 65 D HN 0.647 nan 8.370 nan 0.000 0.460 66 E N 0.052 120.259 120.200 0.012 0.000 2.150 66 E HA -0.059 4.289 4.350 -0.003 0.000 0.193 66 E C 1.739 178.337 176.600 -0.003 0.000 0.985 66 E CA 0.883 57.295 56.400 0.021 0.000 0.814 66 E CB 0.045 29.780 29.700 0.059 0.000 0.752 66 E HN 0.186 nan 8.360 nan 0.000 0.466 67 A N 0.100 122.904 122.820 -0.028 0.000 2.238 67 A HA 0.276 4.594 4.320 -0.003 0.000 0.210 67 A C 1.550 179.125 177.584 -0.016 0.000 1.179 67 A CA 0.648 52.666 52.037 -0.032 0.000 0.827 67 A CB -0.058 18.907 19.000 -0.058 0.000 0.856 67 A HN 0.273 nan 8.150 nan 0.000 0.488 68 G N -0.337 108.458 108.800 -0.008 0.000 2.272 68 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.280 68 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.280 68 G C 0.171 175.072 174.900 0.001 0.000 1.067 68 G CA 0.645 45.745 45.100 0.000 0.000 0.902 68 G HN 1.793 nan 8.290 nan 0.000 0.500 69 V N -3.542 116.371 119.914 -0.002 0.000 2.960 69 V HA 0.924 5.043 4.120 -0.003 0.000 0.315 69 V C 0.415 176.517 176.094 0.014 0.000 1.087 69 V CA -0.511 61.791 62.300 0.003 0.000 0.982 69 V CB 2.003 33.822 31.823 -0.005 0.000 1.039 69 V HN 0.382 nan 8.190 nan 0.000 0.437 70 T N 4.695 119.263 114.554 0.024 0.000 2.794 70 T HA 0.549 4.898 4.350 -0.003 0.000 0.296 70 T C -0.462 174.265 174.700 0.046 0.000 0.949 70 T CA 0.204 62.327 62.100 0.039 0.000 1.101 70 T CB 0.736 69.630 68.868 0.043 0.000 0.905 70 T HN 0.777 nan 8.240 nan 0.000 0.516 71 L N 5.392 126.654 121.223 0.065 0.000 2.305 71 L HA 0.541 4.880 4.340 -0.003 0.000 0.284 71 L C -1.122 175.820 176.870 0.119 0.000 1.013 71 L CA -0.488 54.404 54.840 0.086 0.000 0.819 71 L CB 0.753 42.869 42.059 0.095 0.000 1.227 71 L HN 0.571 nan 8.230 nan 0.000 0.417 72 L N 5.595 126.876 121.223 0.096 0.000 2.264 72 L HA 0.404 4.743 4.340 -0.003 0.000 0.287 72 L C -0.190 176.740 176.870 0.100 0.000 1.039 72 L CA -0.426 54.466 54.840 0.087 0.000 0.829 72 L CB 0.631 42.719 42.059 0.049 0.000 1.211 72 L HN 0.613 nan 8.230 nan 0.000 0.427 73 H N 5.542 124.620 119.070 0.014 0.000 2.604 73 H HA 0.395 4.950 4.556 -0.002 0.000 0.306 73 H C -0.899 174.383 175.328 -0.077 0.000 1.075 73 H CA -0.859 55.169 56.048 -0.032 0.000 1.357 73 H CB 0.784 30.496 29.762 -0.084 0.000 1.426 73 H HN 0.489 nan 8.280 nan 0.000 0.470 74 R N 4.111 124.381 120.500 -0.382 0.000 2.521 74 R HA 0.270 4.608 4.340 -0.003 0.000 0.295 74 R C -1.238 174.853 176.300 -0.348 0.000 1.183 74 R CA -0.558 55.335 56.100 -0.345 0.000 0.957 74 R CB 1.620 31.835 30.300 -0.142 0.000 1.171 74 R HN 0.568 nan 8.270 nan 0.000 0.494 75 S N 0.280 115.719 115.700 -0.435 0.000 2.634 75 S HA 0.488 4.957 4.470 -0.003 0.000 0.296 75 S C 0.120 174.604 174.600 -0.193 0.000 1.104 75 S CA -0.742 57.293 58.200 -0.275 0.000 0.920 75 S CB 2.042 65.092 63.200 -0.250 0.000 1.111 75 S HN 0.580 nan 8.310 nan 0.000 0.493 76 T N -0.558 113.908 114.554 -0.146 0.000 2.802 76 T HA 0.236 4.584 4.350 -0.003 0.000 0.305 76 T C 1.102 175.750 174.700 -0.087 0.000 1.053 76 T CA -0.347 61.691 62.100 -0.102 0.000 1.058 76 T CB 0.386 69.205 68.868 -0.082 0.000 0.988 76 T HN 0.681 nan 8.240 nan 0.000 0.539 77 K N 0.252 120.618 120.400 -0.058 0.000 2.025 77 K HA -0.088 4.230 4.320 -0.003 0.000 0.207 77 K C -0.134 176.461 176.600 -0.009 0.000 1.049 77 K CA 1.175 57.444 56.287 -0.031 0.000 0.933 77 K CB -0.011 32.476 32.500 -0.023 0.000 0.714 77 K HN 0.668 nan 8.250 nan 0.000 0.438 78 D N 1.327 121.720 120.400 -0.012 0.000 2.185 78 D HA 0.148 4.786 4.640 -0.003 0.000 0.247 78 D C -0.916 175.384 176.300 0.000 0.000 1.027 78 D CA -0.458 53.548 54.000 0.010 0.000 0.861 78 D CB 1.598 42.403 40.800 0.009 0.000 1.202 78 D HN 0.053 nan 8.370 nan 0.000 0.453 79 D N -0.292 120.133 120.400 0.041 0.000 2.423 79 D HA 0.373 5.011 4.640 -0.003 0.000 0.238 79 D C 1.535 177.850 176.300 0.024 0.000 1.142 79 D CA 1.000 55.028 54.000 0.046 0.000 0.884 79 D CB 0.550 41.446 40.800 0.159 0.000 1.199 79 D HN 0.597 nan 8.370 nan 0.000 0.438 80 G N 1.693 110.496 108.800 0.006 0.000 2.176 80 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.253 80 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.253 80 G C 0.278 175.168 174.900 -0.016 0.000 0.979 80 G CA 0.133 45.233 45.100 0.000 0.000 0.641 80 G HN 0.640 nan 8.290 nan 0.000 0.530 81 D N 0.854 121.239 120.400 -0.025 0.000 2.508 81 D HA 0.400 5.039 4.640 -0.003 0.000 0.224 81 D C 1.807 178.086 176.300 -0.035 0.000 1.171 81 D CA -0.406 53.576 54.000 -0.029 0.000 1.006 81 D CB -0.516 40.265 40.800 -0.032 0.000 1.073 81 D HN 0.367 nan 8.370 nan 0.000 0.513 82 I N 1.918 122.471 120.570 -0.029 0.000 2.179 82 I HA -0.258 3.910 4.170 -0.003 0.000 0.242 82 I C 2.381 178.485 176.117 -0.022 0.000 1.088 82 I CA 1.099 62.382 61.300 -0.028 0.000 1.357 82 I CB -0.119 37.866 38.000 -0.024 0.000 1.051 82 I HN 0.366 nan 8.210 nan 0.000 0.409 83 A N 0.892 123.701 122.820 -0.018 0.000 1.933 83 A HA -0.113 4.206 4.320 -0.003 0.000 0.218 83 A C 2.438 180.016 177.584 -0.010 0.000 1.175 83 A CA 1.869 53.900 52.037 -0.011 0.000 0.628 83 A CB -1.422 17.572 19.000 -0.011 0.000 0.814 83 A HN 0.470 nan 8.150 nan 0.000 0.444 84 G N -1.163 107.626 108.800 -0.019 0.000 2.408 84 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.217 84 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.217 84 G C 1.633 176.520 174.900 -0.021 0.000 1.150 84 G CA 1.027 46.113 45.100 -0.023 0.000 0.776 84 G HN 0.599 nan 8.290 nan 0.000 0.542 85 Q N -0.405 119.377 119.800 -0.030 0.000 2.123 85 Q HA 0.038 4.376 4.340 -0.003 0.000 0.199 85 Q C 2.564 178.561 176.000 -0.004 0.000 0.966 85 Q CA 0.664 56.445 55.803 -0.035 0.000 0.845 85 Q CB -0.137 28.564 28.738 -0.060 0.000 0.907 85 Q HN 0.555 nan 8.270 nan 0.000 0.439 86 I N 0.637 121.209 120.570 0.005 0.000 2.226 86 I HA -0.331 3.837 4.170 -0.003 0.000 0.245 86 I C 2.445 178.599 176.117 0.062 0.000 1.100 86 I CA 1.230 62.549 61.300 0.031 0.000 1.374 86 I CB -0.231 37.783 38.000 0.022 0.000 1.057 86 I HN 0.288 nan 8.210 nan 0.000 0.413 87 Q N 0.483 120.312 119.800 0.048 0.000 2.061 87 Q HA -0.228 4.110 4.340 -0.003 0.000 0.204 87 Q C 2.415 178.487 176.000 0.121 0.000 0.984 87 Q CA 1.754 57.596 55.803 0.066 0.000 0.846 87 Q CB -0.230 28.526 28.738 0.030 0.000 0.902 87 Q HN 0.560 nan 8.270 nan 0.000 0.421 88 I N 0.723 121.360 120.570 0.112 0.000 2.163 88 I HA -0.318 3.851 4.170 -0.003 0.000 0.243 88 I C 2.285 178.605 176.117 0.339 0.000 1.085 88 I CA 1.161 62.586 61.300 0.207 0.000 1.347 88 I CB -0.342 37.722 38.000 0.107 0.000 1.044 88 I HN 0.217 nan 8.210 nan 0.000 0.408 89 L N -0.250 121.105 121.223 0.220 0.000 2.046 89 L HA -0.190 4.149 4.340 -0.003 0.000 0.208 89 L C 2.716 179.799 176.870 0.355 0.000 1.077 89 L CA 1.218 56.233 54.840 0.290 0.000 0.747 89 L CB -0.664 41.494 42.059 0.165 0.000 0.896 89 L HN 0.184 nan 8.230 nan 0.000 0.432 90 S N -0.873 114.961 115.700 0.225 0.000 2.359 90 S HA -0.251 4.217 4.470 -0.003 0.000 0.224 90 S C 1.873 176.532 174.600 0.099 0.000 1.035 90 S CA 1.485 59.768 58.200 0.138 0.000 1.018 90 S CB -0.479 62.782 63.200 0.101 0.000 0.876 90 S HN 0.420 nan 8.310 nan 0.000 0.448 91 Y N 2.034 122.354 120.300 0.032 0.000 2.097 91 Y HA -0.273 4.276 4.550 -0.003 0.000 0.282 91 Y C 2.207 178.034 175.900 -0.121 0.000 1.152 91 Y CA 2.129 60.187 58.100 -0.071 0.000 1.136 91 Y CB -0.775 37.606 38.460 -0.132 0.000 0.975 91 Y HN 0.361 nan 8.280 nan 0.000 0.498 92 H N -1.089 117.958 119.070 -0.039 0.000 2.491 92 H HA -0.075 4.479 4.556 -0.002 0.000 0.290 92 H C 1.857 177.102 175.328 -0.139 0.000 1.050 92 H CA 1.314 57.307 56.048 -0.092 0.000 1.309 92 H CB -0.139 29.716 29.762 0.154 0.000 1.392 92 H HN 0.354 nan 8.280 nan 0.000 0.554 93 L N -0.537 120.643 121.223 -0.073 0.000 2.179 93 L HA -0.054 4.284 4.340 -0.003 0.000 0.208 93 L C 2.334 179.068 176.870 -0.228 0.000 1.096 93 L CA 1.212 55.889 54.840 -0.271 0.000 0.779 93 L CB -0.379 41.445 42.059 -0.392 0.000 0.922 93 L HN 0.149 nan 8.230 nan 0.000 0.443 94 S N -0.947 114.611 115.700 -0.236 0.000 2.436 94 S HA -0.010 4.458 4.470 -0.003 0.000 0.228 94 S C 0.618 175.062 174.600 -0.261 0.000 1.014 94 S CA 0.391 58.458 58.200 -0.222 0.000 0.950 94 S CB -0.023 63.060 63.200 -0.195 0.000 0.784 94 S HN 0.592 nan 8.310 nan 0.000 0.504 95 Q N 1.081 120.648 119.800 -0.388 0.000 3.255 95 Q HA 0.680 5.019 4.340 -0.003 0.000 0.231 95 Q C -0.478 175.362 176.000 -0.267 0.000 0.935 95 Q CA -0.129 55.462 55.803 -0.354 0.000 0.714 95 Q CB 0.801 29.224 28.738 -0.526 0.000 1.345 95 Q HN 0.395 nan 8.270 nan 0.000 0.463 99 D N -0.428 120.007 120.400 0.059 0.000 2.277 99 D HA 0.335 4.973 4.640 -0.003 0.000 0.208 99 D C 0.595 176.929 176.300 0.057 0.000 0.962 99 D CA 1.176 55.205 54.000 0.048 0.000 0.865 99 D CB 0.636 41.455 40.800 0.031 0.000 0.939 99 D HN 0.616 nan 8.370 nan 0.000 0.510 100 A N 0.326 123.184 122.820 0.063 0.000 2.612 100 A HA 0.509 4.828 4.320 -0.003 0.000 0.293 100 A C -1.965 175.645 177.584 0.045 0.000 1.075 100 A CA -0.669 51.404 52.037 0.060 0.000 0.680 100 A CB 1.601 20.619 19.000 0.031 0.000 1.279 100 A HN 0.053 nan 8.150 nan 0.000 0.411 101 L N 1.467 122.696 121.223 0.010 0.000 2.333 101 L HA 0.799 5.137 4.340 -0.003 0.000 0.280 101 L C -1.289 175.539 176.870 -0.070 0.000 1.004 101 L CA -0.309 54.482 54.840 -0.082 0.000 0.820 101 L CB 0.942 42.828 42.059 -0.288 0.000 1.247 101 L HN 0.531 nan 8.230 nan 0.000 0.416 102 I N 6.110 126.645 120.570 -0.057 0.000 2.330 102 I HA 0.408 4.577 4.170 -0.003 0.000 0.289 102 I C -0.973 175.112 176.117 -0.053 0.000 1.001 102 I CA -0.538 60.742 61.300 -0.033 0.000 1.193 102 I CB 1.628 39.625 38.000 -0.004 0.000 1.345 102 I HN 0.484 nan 8.210 nan 0.000 0.461 103 L N 6.807 127.994 121.223 -0.061 0.000 2.362 103 L HA 0.805 5.143 4.340 -0.003 0.000 0.275 103 L C -0.442 176.398 176.870 -0.051 0.000 0.998 103 L CA -0.351 54.438 54.840 -0.086 0.000 0.820 103 L CB 1.766 43.743 42.059 -0.137 0.000 1.270 103 L HN 0.631 nan 8.230 nan 0.000 0.415 104 A N 6.930 129.711 122.820 -0.065 0.000 2.412 104 A HA 0.718 5.036 4.320 -0.003 0.000 0.334 104 A C -2.606 174.931 177.584 -0.079 0.000 1.419 104 A CA -1.409 50.609 52.037 -0.031 0.000 0.930 104 A CB -0.291 18.686 19.000 -0.039 0.000 1.149 104 A HN 0.513 nan 8.150 nan 0.000 0.515 105 P HA 0.105 nan 4.420 nan 0.000 0.276 105 P C 0.243 177.517 177.300 -0.043 0.000 1.235 105 P CA -0.283 62.776 63.100 -0.069 0.000 0.772 105 P CB 0.948 32.600 31.700 -0.079 0.000 0.871 106 N N 0.549 119.216 118.700 -0.054 0.000 2.364 106 N HA -0.074 4.664 4.740 -0.003 0.000 0.183 106 N C 0.506 176.004 175.510 -0.019 0.000 1.022 106 N CA 1.128 54.158 53.050 -0.032 0.000 0.883 106 N CB 0.118 38.579 38.487 -0.044 0.000 0.965 106 N HN 0.401 nan 8.380 nan 0.000 0.438 107 S N -1.404 114.280 115.700 -0.027 0.000 2.575 107 S HA 0.598 5.066 4.470 -0.003 0.000 0.278 107 S C 0.486 175.068 174.600 -0.029 0.000 1.139 107 S CA -0.481 57.705 58.200 -0.023 0.000 0.954 107 S CB 1.685 64.870 63.200 -0.025 0.000 1.054 107 S HN 0.146 nan 8.310 nan 0.000 0.483 108 A N 3.686 126.492 122.820 -0.024 0.000 1.969 108 A HA 0.029 4.347 4.320 -0.003 0.000 0.218 108 A C 1.831 179.397 177.584 -0.030 0.000 1.169 108 A CA 1.184 53.201 52.037 -0.032 0.000 0.635 108 A CB -0.336 18.652 19.000 -0.020 0.000 0.810 108 A HN 0.823 nan 8.150 nan 0.000 0.445 109 E N -0.275 119.914 120.200 -0.020 0.000 2.127 109 E HA -0.056 4.293 4.350 -0.003 0.000 0.191 109 E C 1.009 177.601 176.600 -0.013 0.000 0.964 109 E CA 0.735 57.127 56.400 -0.013 0.000 0.832 109 E CB -0.312 29.382 29.700 -0.009 0.000 0.790 109 E HN 0.488 nan 8.360 nan 0.000 0.465 110 D N 0.635 121.025 120.400 -0.017 0.000 2.312 110 D HA -0.061 4.577 4.640 -0.003 0.000 0.211 110 D C 1.540 177.832 176.300 -0.013 0.000 0.964 110 D CA 0.367 54.358 54.000 -0.014 0.000 0.877 110 D CB 0.216 41.006 40.800 -0.017 0.000 0.924 110 D HN 0.058 nan 8.370 nan 0.000 0.515 111 L N 0.509 121.718 121.223 -0.023 0.000 2.558 111 L HA 0.043 4.381 4.340 -0.003 0.000 0.225 111 L C 1.800 178.660 176.870 -0.018 0.000 1.128 111 L CA 0.662 55.486 54.840 -0.027 0.000 0.868 111 L CB -0.680 41.348 42.059 -0.052 0.000 1.006 111 L HN 0.000 nan 8.230 nan 0.000 0.454 112 T N 0.950 115.498 114.554 -0.010 0.000 2.720 112 T HA -0.096 4.253 4.350 -0.003 0.000 0.268 112 T C -0.350 174.369 174.700 0.030 0.000 1.037 112 T CA 1.238 63.343 62.100 0.009 0.000 1.144 112 T CB -0.873 68.004 68.868 0.016 0.000 0.864 112 T HN 0.231 nan 8.240 nan 0.000 0.444 113 P HA -0.016 nan 4.420 nan 0.000 0.215 113 P C 1.752 179.091 177.300 0.065 0.000 1.153 113 P CA 1.023 64.148 63.100 0.041 0.000 0.853 113 P CB -0.139 31.579 31.700 0.030 0.000 0.788 114 S N -0.667 115.071 115.700 0.064 0.000 2.359 114 S HA -0.114 4.354 4.470 -0.003 0.000 0.224 114 S C 2.003 176.704 174.600 0.167 0.000 1.035 114 S CA 1.316 59.583 58.200 0.111 0.000 1.018 114 S CB -1.246 61.997 63.200 0.071 0.000 0.876 114 S HN -0.038 nan 8.310 nan 0.000 0.448 115 V N 1.887 121.848 119.914 0.079 0.000 2.427 115 V HA -0.149 3.969 4.120 -0.003 0.000 0.248 115 V C 2.571 178.758 176.094 0.155 0.000 1.051 115 V CA 1.527 63.871 62.300 0.073 0.000 1.048 115 V CB -1.140 30.687 31.823 0.006 0.000 0.666 115 V HN 0.536 nan 8.190 nan 0.000 0.456 116 A N -0.936 121.955 122.820 0.119 0.000 1.972 116 A HA -0.259 4.060 4.320 -0.003 0.000 0.219 116 A C 2.179 179.828 177.584 0.108 0.000 1.169 116 A CA 1.655 53.753 52.037 0.102 0.000 0.635 116 A CB -0.398 18.643 19.000 0.069 0.000 0.810 116 A HN 0.613 nan 8.150 nan 0.000 0.446 117 Q N -1.722 118.157 119.800 0.131 0.000 2.119 117 Q HA -0.185 4.154 4.340 -0.003 0.000 0.201 117 Q C 1.825 177.854 176.000 0.048 0.000 0.972 117 Q CA 1.725 57.576 55.803 0.079 0.000 0.847 117 Q CB -0.279 28.503 28.738 0.074 0.000 0.903 117 Q HN 0.870 nan 8.270 nan 0.000 0.433 118 Y N 0.086 120.397 120.300 0.018 0.000 2.200 118 Y HA -0.228 4.320 4.550 -0.002 0.000 0.290 118 Y C 2.622 178.533 175.900 0.019 0.000 1.137 118 Y CA 1.280 59.391 58.100 0.018 0.000 1.163 118 Y CB 0.017 38.491 38.460 0.024 0.000 0.988 118 Y HN 0.017 nan 8.280 nan 0.000 0.518 119 R N 1.076 121.685 120.500 0.182 0.000 2.081 119 R HA -0.144 4.194 4.340 -0.003 0.000 0.235 119 R C 2.111 178.445 176.300 0.057 0.000 1.131 119 R CA 1.591 57.754 56.100 0.105 0.000 0.960 119 R CB -0.874 29.481 30.300 0.092 0.000 0.856 119 R HN 0.242 nan 8.270 nan 0.000 0.436 120 A N 0.460 123.306 122.820 0.043 0.000 2.015 120 A HA -0.050 4.269 4.320 -0.003 0.000 0.219 120 A C 1.665 179.245 177.584 -0.006 0.000 1.163 120 A CA 1.105 53.150 52.037 0.014 0.000 0.646 120 A CB -0.300 18.704 19.000 0.008 0.000 0.806 120 A HN 0.233 nan 8.150 nan 0.000 0.448 121 R N -0.051 120.436 120.500 -0.022 0.000 2.320 121 R HA 0.050 4.388 4.340 -0.003 0.000 0.211 121 R C -0.314 175.977 176.300 -0.014 0.000 0.931 121 R CA 0.202 56.276 56.100 -0.044 0.000 1.071 121 R CB -0.389 29.844 30.300 -0.112 0.000 1.025 121 R HN 0.597 nan 8.270 nan 0.000 0.495 122 N N 0.936 119.644 118.700 0.014 0.000 2.725 122 N HA -0.205 4.534 4.740 -0.003 0.000 0.249 122 N C -0.540 174.995 175.510 0.042 0.000 1.103 122 N CA 0.904 53.970 53.050 0.026 0.000 0.707 122 N CB -1.399 37.096 38.487 0.013 0.000 1.043 122 N HN 0.322 nan 8.380 nan 0.000 0.553 123 I N 1.396 122.010 120.570 0.073 0.000 2.304 123 I HA 0.221 4.389 4.170 -0.003 0.000 0.291 123 I C -1.917 174.285 176.117 0.141 0.000 1.018 123 I CA -1.766 59.605 61.300 0.119 0.000 1.260 123 I CB 1.015 39.130 38.000 0.190 0.000 1.390 123 I HN -0.258 nan 8.210 nan 0.000 0.475 124 P HA 0.070 nan 4.420 nan 0.000 0.266 124 P C -0.790 176.556 177.300 0.075 0.000 1.195 124 P CA -0.034 63.110 63.100 0.074 0.000 0.768 124 P CB 0.675 32.403 31.700 0.047 0.000 0.838 125 V N 4.423 124.378 119.914 0.069 0.000 2.483 125 V HA 0.307 4.426 4.120 -0.003 0.000 0.297 125 V C -0.252 175.885 176.094 0.072 0.000 1.027 125 V CA -0.672 61.652 62.300 0.041 0.000 0.855 125 V CB 1.987 33.827 31.823 0.029 0.000 0.995 125 V HN 0.445 nan 8.190 nan 0.000 0.424 126 L N 6.367 127.616 121.223 0.043 0.000 2.305 126 L HA 0.642 4.980 4.340 -0.003 0.000 0.284 126 L C -0.560 176.342 176.870 0.054 0.000 1.013 126 L CA -0.220 54.660 54.840 0.067 0.000 0.819 126 L CB 1.865 43.947 42.059 0.038 0.000 1.227 126 L HN 0.451 nan 8.230 nan 0.000 0.417 127 V N 5.929 125.900 119.914 0.095 0.000 2.465 127 V HA 0.389 4.508 4.120 -0.003 0.000 0.279 127 V C 0.142 176.286 176.094 0.083 0.000 1.045 127 V CA -0.453 61.868 62.300 0.034 0.000 0.938 127 V CB 1.987 33.765 31.823 -0.074 0.000 0.986 127 V HN 0.593 nan 8.190 nan 0.000 0.467 128 V N 4.003 123.966 119.914 0.082 0.000 2.715 128 V HA 0.511 4.630 4.120 -0.003 0.000 0.310 128 V C 0.604 176.817 176.094 0.199 0.000 1.054 128 V CA 0.680 63.064 62.300 0.140 0.000 0.928 128 V CB 1.531 33.433 31.823 0.132 0.000 1.007 128 V HN 1.104 nan 8.190 nan 0.000 0.437 129 D N 3.209 123.759 120.400 0.250 0.000 3.031 129 D HA -0.195 4.443 4.640 -0.003 0.000 0.180 129 D C 0.191 176.632 176.300 0.236 0.000 1.571 129 D CA 2.002 56.190 54.000 0.313 0.000 2.057 129 D CB -1.155 39.955 40.800 0.516 0.000 1.356 129 D HN 0.900 nan 8.370 nan 0.000 0.442 130 S N -0.342 115.464 115.700 0.177 0.000 2.668 130 S HA 0.411 4.879 4.470 -0.003 0.000 0.277 130 S C -1.418 173.208 174.600 0.043 0.000 1.170 130 S CA -0.581 57.685 58.200 0.110 0.000 0.994 130 S CB 1.565 64.840 63.200 0.126 0.000 1.051 130 S HN 0.302 nan 8.310 nan 0.000 0.484 131 D N 2.052 122.460 120.400 0.013 0.000 2.368 131 D HA 0.296 4.935 4.640 -0.003 0.000 0.240 131 D C -0.515 175.738 176.300 -0.080 0.000 1.169 131 D CA 0.064 54.045 54.000 -0.032 0.000 0.906 131 D CB 0.718 41.497 40.800 -0.035 0.000 1.187 131 D HN 0.422 nan 8.370 nan 0.000 0.435 132 L N 1.628 122.746 121.223 -0.175 0.000 2.329 132 L HA 0.604 4.943 4.340 -0.003 0.000 0.279 132 L C -0.360 176.454 176.870 -0.094 0.000 1.014 132 L CA -0.585 54.127 54.840 -0.214 0.000 0.814 132 L CB 1.391 43.168 42.059 -0.470 0.000 1.257 132 L HN 0.424 nan 8.230 nan 0.000 0.424 133 A N 3.157 125.957 122.820 -0.034 0.000 2.406 133 A HA 0.618 4.937 4.320 -0.003 0.000 0.243 133 A C 0.794 178.421 177.584 0.072 0.000 1.082 133 A CA 0.586 52.636 52.037 0.021 0.000 0.786 133 A CB -0.675 18.330 19.000 0.009 0.000 1.029 133 A HN 1.872 nan 8.150 nan 0.000 0.495 134 G N 0.763 109.614 108.800 0.085 0.000 2.681 134 G HA2 0.067 4.026 3.960 -0.003 0.000 0.220 134 G HA3 0.067 4.026 3.960 -0.003 0.000 0.220 134 G C -0.333 174.650 174.900 0.139 0.000 1.353 134 G CA 0.685 45.841 45.100 0.094 0.000 0.872 134 G HN 1.943 nan 8.290 nan 0.000 0.557 135 D N -2.116 118.334 120.400 0.085 0.000 2.760 135 D HA 0.566 5.205 4.640 -0.003 0.000 0.314 135 D C 1.312 177.610 176.300 -0.004 0.000 1.464 135 D CA 1.146 55.139 54.000 -0.011 0.000 0.797 135 D CB 0.096 40.867 40.800 -0.049 0.000 1.149 135 D HN 1.090 nan 8.370 nan 0.000 0.455 136 A N 0.433 123.321 122.820 0.114 0.000 2.066 136 A HA -0.039 4.279 4.320 -0.003 0.000 0.218 136 A C 1.110 178.768 177.584 0.124 0.000 1.157 136 A CA 0.685 52.787 52.037 0.107 0.000 0.670 136 A CB -0.788 18.283 19.000 0.119 0.000 0.804 136 A HN 0.614 nan 8.150 nan 0.000 0.453 137 H N -2.491 116.592 119.070 0.020 0.000 2.499 137 H HA 0.585 5.140 4.556 -0.003 0.000 0.352 137 H C -0.153 175.189 175.328 0.024 0.000 1.237 137 H CA -0.552 55.507 56.048 0.019 0.000 1.343 137 H CB 0.767 30.535 29.762 0.010 0.000 1.578 137 H HN 0.047 nan 8.280 nan 0.000 0.577 138 Q N 0.040 119.844 119.800 0.007 0.000 2.352 138 Q HA 0.350 4.689 4.340 -0.003 0.000 0.212 138 Q C 0.362 176.348 176.000 -0.023 0.000 0.888 138 Q CA 0.606 56.387 55.803 -0.036 0.000 0.934 138 Q CB 1.338 30.085 28.738 0.015 0.000 1.093 138 Q HN 0.985 nan 8.270 nan 0.000 0.523 139 G N -0.563 108.268 108.800 0.052 0.000 2.356 139 G HA2 0.449 4.408 3.960 -0.003 0.000 0.294 139 G HA3 0.449 4.408 3.960 -0.003 0.000 0.294 139 G C -2.460 172.585 174.900 0.242 0.000 1.423 139 G CA -0.763 44.402 45.100 0.108 0.000 0.806 139 G HN -0.015 nan 8.290 nan 0.000 0.527 140 L N -0.059 121.312 121.223 0.247 0.000 2.408 140 L HA 0.861 5.199 4.340 -0.003 0.000 0.268 140 L C -1.119 175.935 176.870 0.306 0.000 0.986 140 L CA -0.858 54.158 54.840 0.293 0.000 0.820 140 L CB 2.298 44.554 42.059 0.328 0.000 1.303 140 L HN 0.545 nan 8.230 nan 0.000 0.411 141 V N 4.702 124.756 119.914 0.233 0.000 2.447 141 V HA 0.990 5.109 4.120 -0.003 0.000 0.292 141 V C -0.226 175.999 176.094 0.219 0.000 1.021 141 V CA 0.266 62.657 62.300 0.152 0.000 0.850 141 V CB 0.826 32.677 31.823 0.047 0.000 1.005 141 V HN 1.101 nan 8.190 nan 0.000 0.426 142 A N 3.313 126.316 122.820 0.304 0.000 2.566 142 A HA 0.776 5.094 4.320 -0.003 0.000 0.290 142 A C -0.292 177.523 177.584 0.385 0.000 1.071 142 A CA -0.632 51.617 52.037 0.354 0.000 0.658 142 A CB 1.183 20.403 19.000 0.368 0.000 1.285 142 A HN 0.505 nan 8.150 nan 0.000 0.427 143 T N 1.252 116.007 114.554 0.336 0.000 2.903 143 T HA 0.240 4.589 4.350 -0.003 0.000 0.314 143 T C 0.010 174.975 174.700 0.440 0.000 1.078 143 T CA 0.630 62.930 62.100 0.333 0.000 1.114 143 T CB 0.215 69.266 68.868 0.304 0.000 0.987 143 T HN 0.573 nan 8.240 nan 0.000 0.548 144 D N 1.908 122.580 120.400 0.454 0.000 2.416 144 D HA 0.050 4.688 4.640 -0.003 0.000 0.240 144 D C 0.984 177.450 176.300 0.278 0.000 1.250 144 D CA -0.163 54.084 54.000 0.412 0.000 0.967 144 D CB -0.152 40.892 40.800 0.407 0.000 1.059 144 D HN 0.286 nan 8.370 nan 0.000 0.512 145 N N 2.553 121.386 118.700 0.222 0.000 2.244 145 N HA -0.210 4.528 4.740 -0.003 0.000 0.183 145 N C 1.381 177.004 175.510 0.189 0.000 1.016 145 N CA 0.632 53.798 53.050 0.193 0.000 0.866 145 N CB -0.232 38.326 38.487 0.118 0.000 0.980 145 N HN 0.547 nan 8.380 nan 0.000 0.430 146 Y N 1.868 122.218 120.300 0.084 0.000 2.145 146 Y HA -0.174 4.374 4.550 -0.003 0.000 0.286 146 Y C 2.373 178.335 175.900 0.102 0.000 1.145 146 Y CA 1.841 59.989 58.100 0.080 0.000 1.148 146 Y CB -0.445 38.043 38.460 0.047 0.000 0.981 146 Y HN 0.063 nan 8.280 nan 0.000 0.507 147 A N 0.245 123.170 122.820 0.175 0.000 1.933 147 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 147 A C 2.383 179.999 177.584 0.053 0.000 1.175 147 A CA 1.713 53.807 52.037 0.096 0.000 0.628 147 A CB -1.429 17.674 19.000 0.172 0.000 0.814 147 A HN 0.601 nan 8.150 nan 0.000 0.444 148 A N -0.410 122.490 122.820 0.132 0.000 1.933 148 A HA 0.133 4.451 4.320 -0.003 0.000 0.218 148 A C 2.385 180.073 177.584 0.174 0.000 1.175 148 A CA 1.859 54.016 52.037 0.199 0.000 0.628 148 A CB -1.313 17.923 19.000 0.394 0.000 0.814 148 A HN 0.691 nan 8.150 nan 0.000 0.444 149 G N -0.927 107.930 108.800 0.095 0.000 2.418 149 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.217 149 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.217 149 G C 1.599 176.442 174.900 -0.095 0.000 1.158 149 G CA 0.918 46.028 45.100 0.017 0.000 0.771 149 G HN 0.585 nan 8.290 nan 0.000 0.545 150 Q N -0.478 119.210 119.800 -0.188 0.000 2.084 150 Q HA -0.094 4.245 4.340 -0.003 0.000 0.202 150 Q C 2.564 178.498 176.000 -0.110 0.000 0.978 150 Q CA 1.169 56.865 55.803 -0.178 0.000 0.844 150 Q CB -0.375 28.249 28.738 -0.190 0.000 0.898 150 Q HN 0.439 nan 8.270 nan 0.000 0.426 151 L N 0.986 122.168 121.223 -0.069 0.000 2.013 151 L HA -0.186 4.152 4.340 -0.003 0.000 0.212 151 L C 2.249 179.066 176.870 -0.088 0.000 1.073 151 L CA 2.274 57.081 54.840 -0.056 0.000 0.753 151 L CB -0.869 41.174 42.059 -0.027 0.000 0.890 151 L HN 0.134 nan 8.230 nan 0.000 0.432 152 A N -0.593 122.148 122.820 -0.131 0.000 1.908 152 A HA -0.137 4.181 4.320 -0.003 0.000 0.218 152 A C 2.454 179.952 177.584 -0.143 0.000 1.181 152 A CA 2.036 53.920 52.037 -0.255 0.000 0.627 152 A CB -1.225 17.308 19.000 -0.778 0.000 0.818 152 A HN 0.624 nan 8.150 nan 0.000 0.445 153 A N -0.242 122.528 122.820 -0.083 0.000 1.877 153 A HA -0.164 4.155 4.320 -0.003 0.000 0.216 153 A C 2.248 179.730 177.584 -0.171 0.000 1.186 153 A CA 1.520 53.439 52.037 -0.197 0.000 0.620 153 A CB -0.482 18.252 19.000 -0.443 0.000 0.822 153 A HN 0.552 nan 8.150 nan 0.000 0.443 154 R N -0.544 119.877 120.500 -0.131 0.000 2.081 154 R HA -0.102 4.236 4.340 -0.003 0.000 0.235 154 R C 2.475 178.734 176.300 -0.068 0.000 1.131 154 R CA 1.227 57.270 56.100 -0.096 0.000 0.960 154 R CB -0.486 29.774 30.300 -0.067 0.000 0.856 154 R HN 0.521 nan 8.270 nan 0.000 0.436 155 A N 1.209 123.995 122.820 -0.057 0.000 1.902 155 A HA -0.158 4.161 4.320 -0.003 0.000 0.217 155 A C 2.082 179.661 177.584 -0.008 0.000 1.181 155 A CA 1.035 53.052 52.037 -0.034 0.000 0.623 155 A CB -0.445 18.532 19.000 -0.040 0.000 0.818 155 A HN 0.214 nan 8.150 nan 0.000 0.443 156 L N -0.238 120.992 121.223 0.012 0.000 2.046 156 L HA -0.098 4.241 4.340 -0.003 0.000 0.208 156 L C 2.307 179.179 176.870 0.004 0.000 1.077 156 L CA 1.593 56.470 54.840 0.062 0.000 0.747 156 L CB -0.521 41.639 42.059 0.169 0.000 0.896 156 L HN 0.409 nan 8.230 nan 0.000 0.432 157 L N -0.701 120.480 121.223 -0.069 0.000 2.079 157 L HA -0.212 4.127 4.340 -0.003 0.000 0.210 157 L C 2.564 179.405 176.870 -0.048 0.000 1.081 157 L CA 1.242 56.015 54.840 -0.111 0.000 0.752 157 L CB -0.831 41.111 42.059 -0.195 0.000 0.896 157 L HN 0.373 nan 8.230 nan 0.000 0.433 158 A N -0.409 122.393 122.820 -0.030 0.000 2.125 158 A HA -0.186 4.133 4.320 -0.003 0.000 0.219 158 A C 2.331 179.919 177.584 0.005 0.000 1.156 158 A CA 1.932 53.963 52.037 -0.010 0.000 0.671 158 A CB -0.759 18.234 19.000 -0.012 0.000 0.794 158 A HN 0.550 nan 8.150 nan 0.000 0.459 159 T N -2.572 111.992 114.554 0.017 0.000 3.067 159 T HA 0.339 4.688 4.350 -0.003 0.000 0.257 159 T C 0.579 175.304 174.700 0.041 0.000 1.105 159 T CA -0.044 62.078 62.100 0.036 0.000 1.104 159 T CB -0.412 68.495 68.868 0.065 0.000 0.925 159 T HN 0.223 nan 8.240 nan 0.000 0.498 160 L N 1.980 123.221 121.223 0.030 0.000 2.379 160 L HA 0.453 4.792 4.340 -0.003 0.000 0.269 160 L C 0.116 177.001 176.870 0.025 0.000 1.084 160 L CA -0.999 53.860 54.840 0.032 0.000 0.802 160 L CB 0.716 42.785 42.059 0.017 0.000 1.175 160 L HN 0.048 nan 8.230 nan 0.000 0.448 161 D N 2.489 122.907 120.400 0.031 0.000 2.383 161 D HA 0.114 4.753 4.640 -0.003 0.000 0.245 161 D C 0.556 176.872 176.300 0.027 0.000 1.263 161 D CA 0.143 54.159 54.000 0.027 0.000 0.936 161 D CB 0.656 41.474 40.800 0.029 0.000 1.053 161 D HN 0.377 nan 8.370 nan 0.000 0.507 162 L N 2.686 123.926 121.223 0.028 0.000 2.612 162 L HA -0.005 4.333 4.340 -0.003 0.000 0.230 162 L C 2.131 179.024 176.870 0.039 0.000 1.140 162 L CA 0.070 54.934 54.840 0.040 0.000 0.896 162 L CB -0.241 41.852 42.059 0.057 0.000 1.065 162 L HN 0.323 nan 8.230 nan 0.000 0.447 163 S N -1.189 114.528 115.700 0.029 0.000 2.555 163 S HA -0.036 4.432 4.470 -0.003 0.000 0.230 163 S C 0.691 175.304 174.600 0.021 0.000 0.978 163 S CA 0.212 58.426 58.200 0.022 0.000 0.934 163 S CB 0.089 63.300 63.200 0.018 0.000 0.766 163 S HN 0.391 nan 8.310 nan 0.000 0.533 164 K N 0.825 121.240 120.400 0.024 0.000 2.482 164 K HA 0.379 4.697 4.320 -0.003 0.000 0.257 164 K C -1.109 175.506 176.600 0.024 0.000 0.969 164 K CA -0.769 55.531 56.287 0.021 0.000 0.842 164 K CB 1.878 34.390 32.500 0.020 0.000 1.359 164 K HN 0.177 nan 8.250 nan 0.000 0.441 165 E N 2.152 122.364 120.200 0.019 0.000 2.414 165 E HA 0.002 4.351 4.350 -0.003 0.000 0.263 165 E C -0.861 175.749 176.600 0.016 0.000 1.000 165 E CA 0.165 56.576 56.400 0.019 0.000 0.914 165 E CB 0.600 30.308 29.700 0.013 0.000 0.948 165 E HN 0.235 nan 8.360 nan 0.000 0.444 166 R N 3.959 124.467 120.500 0.014 0.000 2.561 166 R HA 0.366 4.705 4.340 -0.003 0.000 0.297 166 R C -1.010 175.289 176.300 -0.002 0.000 0.969 166 R CA -1.043 55.062 56.100 0.008 0.000 0.879 166 R CB 1.392 31.698 30.300 0.010 0.000 1.178 166 R HN 0.557 nan 8.270 nan 0.000 0.445 167 N N 2.693 121.385 118.700 -0.013 0.000 2.438 167 N HA 0.366 5.104 4.740 -0.003 0.000 0.282 167 N C -0.290 175.199 175.510 -0.036 0.000 1.037 167 N CA -0.312 52.722 53.050 -0.027 0.000 0.942 167 N CB 1.281 39.742 38.487 -0.044 0.000 1.136 167 N HN 0.348 nan 8.380 nan 0.000 0.481 168 I N 1.101 121.663 120.570 -0.013 0.000 2.474 168 I HA 0.534 4.702 4.170 -0.003 0.000 0.294 168 I C 0.147 176.276 176.117 0.019 0.000 1.005 168 I CA -1.255 60.060 61.300 0.026 0.000 1.113 168 I CB 1.147 39.201 38.000 0.089 0.000 1.289 168 I HN 0.384 nan 8.210 nan 0.000 0.436 169 A N 6.113 128.928 122.820 -0.007 0.000 2.355 169 A HA 0.840 5.159 4.320 -0.003 0.000 0.324 169 A C -1.269 176.313 177.584 -0.002 0.000 1.117 169 A CA -0.527 51.487 52.037 -0.038 0.000 0.785 169 A CB 1.755 20.669 19.000 -0.144 0.000 1.254 169 A HN 0.590 nan 8.150 nan 0.000 0.453 170 L N 2.086 123.287 121.223 -0.037 0.000 2.356 170 L HA 0.679 5.017 4.340 -0.003 0.000 0.277 170 L C -1.571 175.176 176.870 -0.206 0.000 0.996 170 L CA -0.619 54.141 54.840 -0.133 0.000 0.822 170 L CB 1.680 43.711 42.059 -0.047 0.000 1.256 170 L HN 0.544 nan 8.230 nan 0.000 0.413 171 L N 5.758 126.816 121.223 -0.277 0.000 2.270 171 L HA 0.506 4.844 4.340 -0.003 0.000 0.286 171 L C 0.223 176.906 176.870 -0.312 0.000 1.059 171 L CA 0.188 54.874 54.840 -0.257 0.000 0.839 171 L CB 0.222 42.152 42.059 -0.216 0.000 1.221 171 L HN 0.666 nan 8.230 nan 0.000 0.431 172 R N 2.674 122.964 120.500 -0.350 0.000 2.707 172 R HA 0.172 4.510 4.340 -0.003 0.000 0.270 172 R C 0.502 176.701 176.300 -0.169 0.000 1.083 172 R CA -0.590 55.278 56.100 -0.386 0.000 1.182 172 R CB 0.760 30.551 30.300 -0.848 0.000 1.084 172 R HN 0.537 nan 8.270 nan 0.000 0.528 173 L N 0.606 121.809 121.223 -0.033 0.000 2.208 173 L HA 0.231 4.569 4.340 -0.003 0.000 0.196 173 L C 0.152 177.163 176.870 0.234 0.000 1.130 173 L CA 1.241 56.114 54.840 0.056 0.000 0.791 173 L CB 0.169 42.215 42.059 -0.022 0.000 0.969 173 L HN 0.569 nan 8.230 nan 0.000 0.468 174 R N -0.326 120.323 120.500 0.248 0.000 2.725 174 R HA 0.482 4.820 4.340 -0.003 0.000 0.276 174 R C -1.359 174.959 176.300 0.031 0.000 1.189 174 R CA -0.035 56.115 56.100 0.083 0.000 1.083 174 R CB 0.901 31.210 30.300 0.014 0.000 1.262 174 R HN 0.279 nan 8.270 nan 0.000 0.415 175 A N 2.071 124.779 122.820 -0.187 0.000 2.567 175 A HA 0.420 4.738 4.320 -0.003 0.000 0.240 175 A C 1.357 178.907 177.584 -0.056 0.000 1.053 175 A CA 1.369 53.349 52.037 -0.094 0.000 0.755 175 A CB -0.136 18.727 19.000 -0.229 0.000 0.978 175 A HN 1.502 nan 8.150 nan 0.000 0.507 176 G N 1.814 110.610 108.800 -0.007 0.000 2.232 176 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.226 176 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.226 176 G C 0.284 175.184 174.900 -0.000 0.000 0.996 176 G CA 0.325 45.419 45.100 -0.010 0.000 0.626 176 G HN 1.105 nan 8.290 nan 0.000 0.509 177 N N 1.302 120.008 118.700 0.011 0.000 2.415 177 N HA 0.630 5.369 4.740 -0.003 0.000 0.250 177 N C 1.473 176.996 175.510 0.022 0.000 1.127 177 N CA 1.069 54.130 53.050 0.019 0.000 0.945 177 N CB 0.815 39.317 38.487 0.025 0.000 1.196 177 N HN 0.536 nan 8.380 nan 0.000 0.499 178 A N 2.632 125.464 122.820 0.019 0.000 1.908 178 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 178 A C 2.244 179.841 177.584 0.023 0.000 1.181 178 A CA 2.005 54.054 52.037 0.020 0.000 0.627 178 A CB -0.969 18.036 19.000 0.010 0.000 0.818 178 A HN 0.741 nan 8.150 nan 0.000 0.445 179 S N 0.140 115.852 115.700 0.021 0.000 2.353 179 S HA -0.223 4.245 4.470 -0.003 0.000 0.222 179 S C 2.012 176.577 174.600 -0.059 0.000 1.035 179 S CA 2.293 60.494 58.200 0.002 0.000 1.025 179 S CB -1.582 61.625 63.200 0.011 0.000 0.902 179 S HN 0.808 nan 8.310 nan 0.000 0.440 180 T N -0.625 113.880 114.554 -0.081 0.000 2.942 180 T HA 0.015 4.364 4.350 -0.003 0.000 0.265 180 T C 1.347 176.020 174.700 -0.045 0.000 1.062 180 T CA 1.053 63.073 62.100 -0.133 0.000 1.139 180 T CB -0.634 68.144 68.868 -0.150 0.000 0.883 180 T HN 0.232 nan 8.240 nan 0.000 0.468 181 D N 1.764 122.173 120.400 0.016 0.000 2.149 181 D HA -0.086 4.552 4.640 -0.003 0.000 0.198 181 D C 2.342 178.694 176.300 0.087 0.000 0.990 181 D CA 1.165 55.203 54.000 0.064 0.000 0.839 181 D CB -0.231 40.614 40.800 0.074 0.000 0.948 181 D HN 0.565 nan 8.370 nan 0.000 0.460 182 Q N -0.113 119.739 119.800 0.086 0.000 2.096 182 Q HA 0.027 4.366 4.340 -0.003 0.000 0.197 182 Q C 2.291 178.375 176.000 0.140 0.000 0.964 182 Q CA 0.613 56.515 55.803 0.164 0.000 0.838 182 Q CB 0.143 28.975 28.738 0.157 0.000 0.906 182 Q HN 0.200 nan 8.270 nan 0.000 0.444 183 R N 0.876 121.411 120.500 0.059 0.000 2.080 183 R HA -0.177 4.162 4.340 -0.003 0.000 0.236 183 R C 2.103 178.514 176.300 0.184 0.000 1.137 183 R CA 1.708 57.854 56.100 0.077 0.000 0.943 183 R CB -0.187 30.064 30.300 -0.081 0.000 0.846 183 R HN 0.307 nan 8.270 nan 0.000 0.431 184 E N 0.259 120.538 120.200 0.131 0.000 2.058 184 E HA -0.273 4.075 4.350 -0.003 0.000 0.194 184 E C 2.109 178.835 176.600 0.210 0.000 0.997 184 E CA 1.314 57.814 56.400 0.168 0.000 0.801 184 E CB -0.045 29.679 29.700 0.039 0.000 0.746 184 E HN 0.167 nan 8.360 nan 0.000 0.450 185 Q N 0.328 120.230 119.800 0.170 0.000 2.079 185 Q HA -0.088 4.250 4.340 -0.003 0.000 0.200 185 Q C 2.115 178.193 176.000 0.129 0.000 0.974 185 Q CA 1.893 57.814 55.803 0.197 0.000 0.840 185 Q CB -0.696 28.204 28.738 0.270 0.000 0.898 185 Q HN 0.297 nan 8.270 nan 0.000 0.430 186 G N -0.386 108.361 108.800 -0.088 0.000 2.440 186 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.218 186 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.218 186 G C 1.326 176.102 174.900 -0.206 0.000 1.154 186 G CA 0.790 45.535 45.100 -0.592 0.000 0.767 186 G HN 0.467 nan 8.290 nan 0.000 0.552 187 F N 1.130 120.974 119.950 -0.177 0.000 2.102 187 F HA 0.025 4.550 4.527 -0.003 0.000 0.298 187 F C 2.445 178.200 175.800 -0.075 0.000 1.105 187 F CA 1.316 59.225 58.000 -0.150 0.000 1.239 187 F CB -0.196 38.757 39.000 -0.077 0.000 0.991 187 F HN 0.049 nan 8.300 nan 0.000 0.474 188 L N -0.071 121.215 121.223 0.105 0.000 2.093 188 L HA -0.195 4.144 4.340 -0.003 0.000 0.208 188 L C 2.016 178.853 176.870 -0.054 0.000 1.085 188 L CA 1.238 56.079 54.840 0.001 0.000 0.755 188 L CB -0.813 41.320 42.059 0.122 0.000 0.904 188 L HN 0.068 nan 8.230 nan 0.000 0.435 189 D N -0.404 119.990 120.400 -0.010 0.000 2.178 189 D HA -0.136 4.503 4.640 -0.003 0.000 0.201 189 D C 2.265 178.545 176.300 -0.033 0.000 0.980 189 D CA 0.960 54.972 54.000 0.020 0.000 0.842 189 D CB 0.019 40.889 40.800 0.117 0.000 0.948 189 D HN 0.102 nan 8.370 nan 0.000 0.472 190 V N 0.276 120.119 119.914 -0.119 0.000 2.488 190 V HA -0.103 4.015 4.120 -0.003 0.000 0.246 190 V C 2.319 178.334 176.094 -0.132 0.000 1.046 190 V CA 1.026 63.249 62.300 -0.129 0.000 1.053 190 V CB -0.084 31.620 31.823 -0.198 0.000 0.679 190 V HN 0.196 nan 8.190 nan 0.000 0.458 191 L N -1.285 119.796 121.223 -0.237 0.000 2.408 191 L HA 0.143 4.481 4.340 -0.003 0.000 0.215 191 L C 2.560 179.374 176.870 -0.092 0.000 1.081 191 L CA 0.375 55.075 54.840 -0.235 0.000 0.840 191 L CB -0.339 41.429 42.059 -0.485 0.000 1.002 191 L HN 0.126 nan 8.230 nan 0.000 0.468 192 R N 0.737 121.195 120.500 -0.070 0.000 2.127 192 R HA -0.146 4.192 4.340 -0.003 0.000 0.238 192 R C 1.356 177.657 176.300 0.002 0.000 1.134 192 R CA 1.249 57.335 56.100 -0.022 0.000 0.975 192 R CB 0.042 30.339 30.300 -0.004 0.000 0.865 192 R HN 0.255 nan 8.270 nan 0.000 0.447 193 K N -0.799 119.608 120.400 0.012 0.000 2.387 193 K HA 0.066 4.384 4.320 -0.003 0.000 0.203 193 K C -0.173 176.435 176.600 0.013 0.000 1.030 193 K CA -0.203 56.089 56.287 0.009 0.000 1.099 193 K CB 0.501 32.999 32.500 -0.003 0.000 0.863 193 K HN 0.133 nan 8.250 nan 0.000 0.529 194 H N 1.943 120.980 119.070 -0.056 0.000 2.803 194 H HA -0.015 4.539 4.556 -0.003 0.000 0.330 194 H C -0.573 174.730 175.328 -0.041 0.000 1.057 194 H CA 0.205 56.220 56.048 -0.055 0.000 1.458 194 H CB 0.665 30.379 29.762 -0.080 0.000 1.470 194 H HN 0.088 nan 8.280 nan 0.000 0.560 195 D N 3.420 123.694 120.400 -0.210 0.000 2.472 195 D HA -0.047 4.592 4.640 -0.003 0.000 0.237 195 D C 0.311 176.660 176.300 0.080 0.000 1.141 195 D CA 0.744 54.701 54.000 -0.071 0.000 0.875 195 D CB 0.412 41.132 40.800 -0.133 0.000 1.192 195 D HN 0.666 nan 8.370 nan 0.000 0.450 196 K N 0.798 121.230 120.400 0.055 0.000 3.407 196 K HA -0.144 4.175 4.320 -0.003 0.000 0.312 196 K C -0.455 176.188 176.600 0.071 0.000 1.302 196 K CA 0.491 56.816 56.287 0.063 0.000 0.931 196 K CB -0.920 31.619 32.500 0.065 0.000 1.257 196 K HN 0.439 nan 8.250 nan 0.000 0.454 197 I N 1.018 121.637 120.570 0.082 0.000 2.406 197 I HA 0.305 4.473 4.170 -0.003 0.000 0.290 197 I C -0.026 176.101 176.117 0.016 0.000 0.999 197 I CA -0.370 60.949 61.300 0.032 0.000 1.124 197 I CB 1.665 39.664 38.000 -0.002 0.000 1.289 197 I HN 0.058 nan 8.210 nan 0.000 0.441 198 R N 6.338 126.840 120.500 0.003 0.000 2.480 198 R HA 0.560 4.898 4.340 -0.003 0.000 0.306 198 R C -1.063 175.237 176.300 -0.001 0.000 0.958 198 R CA -0.622 55.478 56.100 0.001 0.000 0.861 198 R CB 1.375 31.675 30.300 0.000 0.000 1.171 198 R HN 0.388 nan 8.270 nan 0.000 0.445 199 I N 7.831 128.404 120.570 0.005 0.000 2.308 199 I HA 0.095 4.264 4.170 -0.003 0.000 0.293 199 I C 0.960 177.082 176.117 0.008 0.000 1.078 199 I CA -0.181 61.131 61.300 0.021 0.000 1.292 199 I CB 0.641 38.665 38.000 0.039 0.000 1.423 199 I HN 0.712 nan 8.210 nan 0.000 0.493 200 I N 2.784 123.351 120.570 -0.005 0.000 3.968 200 I HA 0.563 4.732 4.170 -0.003 0.000 0.328 200 I C 0.650 176.751 176.117 -0.028 0.000 1.290 200 I CA -0.045 61.243 61.300 -0.019 0.000 1.163 200 I CB 0.054 38.035 38.000 -0.032 0.000 1.024 200 I HN 0.434 nan 8.210 nan 0.000 0.413 201 A N 0.981 123.784 122.820 -0.028 0.000 2.513 201 A HA 0.880 5.198 4.320 -0.003 0.000 0.296 201 A C -0.584 176.971 177.584 -0.049 0.000 1.052 201 A CA 0.032 52.042 52.037 -0.044 0.000 0.714 201 A CB 0.984 19.944 19.000 -0.067 0.000 1.279 201 A HN 0.628 nan 8.150 nan 0.000 0.397 202 A N 3.197 125.976 122.820 -0.068 0.000 3.415 202 A HA 0.665 4.984 4.320 -0.003 0.000 0.244 202 A C -2.634 174.829 177.584 -0.201 0.000 0.988 202 A CA -0.911 51.053 52.037 -0.123 0.000 0.991 202 A CB 0.097 19.043 19.000 -0.091 0.000 1.240 202 A HN 0.558 nan 8.150 nan 0.000 0.541 203 P HA 0.323 nan 4.420 nan 0.000 0.276 203 P C -0.964 176.200 177.300 -0.226 0.000 1.252 203 P CA -0.080 62.946 63.100 -0.124 0.000 0.802 203 P CB 0.679 32.348 31.700 -0.052 0.000 1.035 204 Y N -0.442 119.835 120.300 -0.037 0.000 2.316 204 Y HA 0.358 4.906 4.550 -0.003 0.000 0.331 204 Y C 1.592 177.465 175.900 -0.045 0.000 1.083 204 Y CA -0.010 58.065 58.100 -0.043 0.000 1.206 204 Y CB 1.093 39.534 38.460 -0.032 0.000 1.195 204 Y HN 0.436 nan 8.280 nan 0.000 0.497 205 A N 2.640 125.506 122.820 0.075 0.000 2.063 205 A HA 0.485 4.804 4.320 -0.003 0.000 0.211 205 A C 1.323 178.933 177.584 0.043 0.000 1.177 205 A CA 0.754 52.807 52.037 0.028 0.000 0.759 205 A CB -0.738 18.247 19.000 -0.025 0.000 0.857 205 A HN 1.219 nan 8.150 nan 0.000 0.468 206 G N -0.638 108.204 108.800 0.069 0.000 2.698 206 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.225 206 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.225 206 G C -0.161 174.756 174.900 0.028 0.000 1.345 206 G CA 0.186 45.312 45.100 0.043 0.000 0.871 206 G HN 0.184 nan 8.290 nan 0.000 0.540 207 D N -0.094 120.321 120.400 0.026 0.000 2.333 207 D HA 0.151 4.790 4.640 -0.003 0.000 0.208 207 D C 0.729 177.051 176.300 0.036 0.000 0.984 207 D CA 0.586 54.606 54.000 0.034 0.000 0.873 207 D CB 0.277 41.103 40.800 0.044 0.000 0.935 207 D HN 0.418 nan 8.370 nan 0.000 0.521 208 D N 0.431 120.848 120.400 0.028 0.000 2.302 208 D HA 0.031 4.669 4.640 -0.003 0.000 0.248 208 D C 1.414 177.726 176.300 0.021 0.000 1.094 208 D CA -0.252 53.765 54.000 0.028 0.000 0.897 208 D CB 1.015 41.829 40.800 0.022 0.000 1.200 208 D HN 0.092 nan 8.370 nan 0.000 0.429 209 R N 2.459 122.973 120.500 0.024 0.000 2.120 209 R HA -0.085 4.253 4.340 -0.003 0.000 0.234 209 R C 1.726 178.035 176.300 0.015 0.000 1.123 209 R CA 1.265 57.376 56.100 0.018 0.000 0.975 209 R CB -0.709 29.606 30.300 0.025 0.000 0.866 209 R HN 0.413 nan 8.270 nan 0.000 0.446 210 G N 1.177 109.987 108.800 0.016 0.000 2.418 210 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.217 210 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.217 210 G C 1.698 176.603 174.900 0.008 0.000 1.158 210 G CA 0.892 46.000 45.100 0.013 0.000 0.771 210 G HN 0.493 nan 8.290 nan 0.000 0.545 211 A N 1.128 123.954 122.820 0.009 0.000 1.898 211 A HA 0.313 4.631 4.320 -0.003 0.000 0.216 211 A C 2.810 180.394 177.584 -0.000 0.000 1.181 211 A CA 2.134 54.175 52.037 0.006 0.000 0.620 211 A CB -0.744 18.263 19.000 0.010 0.000 0.819 211 A HN 0.760 nan 8.150 nan 0.000 0.442 212 A N -0.304 122.514 122.820 -0.003 0.000 1.933 212 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 212 A C 2.257 179.831 177.584 -0.017 0.000 1.175 212 A CA 1.686 53.713 52.037 -0.017 0.000 0.628 212 A CB -0.523 18.466 19.000 -0.019 0.000 0.814 212 A HN 0.548 nan 8.150 nan 0.000 0.444 213 R N -0.123 120.374 120.500 -0.005 0.000 2.080 213 R HA -0.125 4.213 4.340 -0.003 0.000 0.236 213 R C 2.336 178.631 176.300 -0.007 0.000 1.137 213 R CA 1.936 58.034 56.100 -0.003 0.000 0.943 213 R CB -0.392 29.912 30.300 0.006 0.000 0.846 213 R HN 0.485 nan 8.270 nan 0.000 0.431 214 S N 0.343 116.041 115.700 -0.005 0.000 2.370 214 S HA -0.143 4.326 4.470 -0.003 0.000 0.226 214 S C 0.848 175.441 174.600 -0.012 0.000 1.033 214 S CA 0.956 59.152 58.200 -0.005 0.000 1.011 214 S CB -0.244 62.955 63.200 -0.002 0.000 0.852 214 S HN 0.358 nan 8.310 nan 0.000 0.457 218 R N 1.336 121.824 120.500 -0.020 0.000 2.083 218 R HA -0.104 4.235 4.340 -0.003 0.000 0.237 218 R C 2.081 178.362 176.300 -0.031 0.000 1.137 218 R CA 1.850 57.937 56.100 -0.021 0.000 0.951 218 R CB -0.177 30.111 30.300 -0.019 0.000 0.851 218 R HN 0.289 nan 8.270 nan 0.000 0.434 219 L N 0.707 121.903 121.223 -0.045 0.000 2.042 219 L HA -0.215 4.124 4.340 -0.003 0.000 0.210 219 L C 2.485 179.315 176.870 -0.067 0.000 1.076 219 L CA 1.195 55.996 54.840 -0.065 0.000 0.749 219 L CB -0.357 41.647 42.059 -0.093 0.000 0.893 219 L HN 0.298 nan 8.230 nan 0.000 0.432 220 L N -0.632 120.560 121.223 -0.051 0.000 2.093 220 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 220 L C 2.629 179.487 176.870 -0.020 0.000 1.085 220 L CA 1.234 56.053 54.840 -0.033 0.000 0.755 220 L CB -0.382 41.681 42.059 0.005 0.000 0.904 220 L HN 0.205 nan 8.230 nan 0.000 0.435 221 K N -0.060 120.330 120.400 -0.017 0.000 2.062 221 K HA -0.114 4.205 4.320 -0.003 0.000 0.205 221 K C 1.876 178.467 176.600 -0.016 0.000 1.051 221 K CA 1.172 57.452 56.287 -0.011 0.000 0.941 221 K CB -0.000 32.495 32.500 -0.008 0.000 0.719 221 K HN 0.368 nan 8.250 nan 0.000 0.440 222 E N 0.350 120.536 120.200 -0.023 0.000 2.299 222 E HA -0.011 4.337 4.350 -0.003 0.000 0.193 222 E C -0.059 176.523 176.600 -0.029 0.000 0.998 222 E CA 0.465 56.851 56.400 -0.023 0.000 0.851 222 E CB 0.377 30.063 29.700 -0.023 0.000 0.795 222 E HN 0.125 nan 8.360 nan 0.000 0.492 223 T N 2.405 116.934 114.554 -0.042 0.000 2.771 223 T HA 0.120 4.468 4.350 -0.003 0.000 0.291 223 T C -1.834 172.840 174.700 -0.043 0.000 0.954 223 T CA -1.374 60.695 62.100 -0.051 0.000 1.045 223 T CB 1.444 70.263 68.868 -0.083 0.000 0.917 223 T HN -0.073 nan 8.240 nan 0.000 0.484 224 P HA -0.018 nan 4.420 nan 0.000 0.215 224 P C 0.525 177.809 177.300 -0.027 0.000 1.157 224 P CA 1.025 64.111 63.100 -0.023 0.000 0.868 224 P CB 0.291 31.980 31.700 -0.018 0.000 0.788 225 T N -0.998 113.530 114.554 -0.042 0.000 3.071 225 T HA 0.555 4.904 4.350 -0.003 0.000 0.311 225 T C -1.375 173.265 174.700 -0.100 0.000 1.042 225 T CA -0.640 61.431 62.100 -0.049 0.000 1.028 225 T CB 0.310 69.165 68.868 -0.021 0.000 1.068 225 T HN -0.270 nan 8.240 nan 0.000 0.451 226 I N 4.415 124.881 120.570 -0.172 0.000 2.406 226 I HA 0.406 4.574 4.170 -0.003 0.000 0.290 226 I C 0.428 176.385 176.117 -0.267 0.000 0.999 226 I CA -0.562 60.548 61.300 -0.315 0.000 1.124 226 I CB 1.889 39.513 38.000 -0.627 0.000 1.289 226 I HN 0.663 nan 8.210 nan 0.000 0.441 227 D N 4.250 124.566 120.400 -0.141 0.000 2.388 227 D HA 0.204 4.842 4.640 -0.003 0.000 0.208 227 D C 0.649 176.992 176.300 0.073 0.000 1.035 227 D CA 0.440 54.444 54.000 0.006 0.000 0.875 227 D CB 1.334 42.147 40.800 0.022 0.000 0.984 227 D HN 0.662 nan 8.370 nan 0.000 0.508 228 G N 0.674 109.469 108.800 -0.008 0.000 2.733 228 G HA2 0.508 4.466 3.960 -0.003 0.000 0.297 228 G HA3 0.508 4.466 3.960 -0.003 0.000 0.297 228 G C -2.118 172.819 174.900 0.061 0.000 1.422 228 G CA -0.456 44.717 45.100 0.121 0.000 0.942 228 G HN 0.018 nan 8.290 nan 0.000 0.510 229 L N 0.961 122.304 121.223 0.200 0.000 2.422 229 L HA 0.920 5.258 4.340 -0.003 0.000 0.264 229 L C -1.974 175.076 176.870 0.301 0.000 0.984 229 L CA -1.125 53.786 54.840 0.120 0.000 0.819 229 L CB 2.043 44.077 42.059 -0.042 0.000 1.330 229 L HN 0.526 nan 8.230 nan 0.000 0.410 230 F N 3.032 122.936 119.950 -0.077 0.000 2.540 230 F HA 0.801 5.326 4.527 -0.002 0.000 0.317 230 F C -0.661 175.035 175.800 -0.174 0.000 1.104 230 F CA -0.334 57.550 58.000 -0.193 0.000 0.913 230 F CB 2.040 40.527 39.000 -0.855 0.000 1.170 230 F HN 0.642 nan 8.300 nan 0.000 0.450 231 T N 4.289 118.544 114.554 -0.497 0.000 2.812 231 T HA 0.455 4.804 4.350 -0.003 0.000 0.282 231 T C -2.634 171.516 174.700 -0.916 0.000 0.990 231 T CA -1.951 59.798 62.100 -0.586 0.000 0.960 231 T CB 1.890 70.716 68.868 -0.070 0.000 0.948 231 T HN 0.456 nan 8.240 nan 0.000 0.438 232 P HA 0.155 nan 4.420 nan 0.000 0.257 232 P C -0.323 176.590 177.300 -0.645 0.000 1.281 232 P CA 0.114 62.651 63.100 -0.939 0.000 0.826 232 P CB 0.029 31.253 31.700 -0.792 0.000 1.237 233 N N -1.338 117.171 118.700 -0.319 0.000 3.179 233 N HA 0.002 4.741 4.740 -0.003 0.000 0.250 233 N C 0.661 176.127 175.510 -0.073 0.000 1.507 233 N CA -0.582 52.351 53.050 -0.196 0.000 0.883 233 N CB 0.646 38.974 38.487 -0.265 0.000 1.435 233 N HN -0.259 nan 8.380 nan 0.000 0.532 234 E N 0.442 120.594 120.200 -0.080 0.000 2.058 234 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 234 E C 0.935 177.521 176.600 -0.023 0.000 0.997 234 E CA 1.969 58.344 56.400 -0.041 0.000 0.801 234 E CB -0.085 29.581 29.700 -0.057 0.000 0.746 234 E HN 0.572 nan 8.360 nan 0.000 0.450 235 S N -0.181 115.501 115.700 -0.030 0.000 2.368 235 S HA -0.145 4.324 4.470 -0.003 0.000 0.224 235 S C 2.124 176.718 174.600 -0.010 0.000 1.029 235 S CA 1.692 59.889 58.200 -0.005 0.000 0.988 235 S CB -0.425 62.780 63.200 0.009 0.000 0.838 235 S HN 0.597 nan 8.310 nan 0.000 0.462 236 T N -0.000 114.529 114.554 -0.041 0.000 2.821 236 T HA -0.084 4.264 4.350 -0.003 0.000 0.267 236 T C 1.854 176.556 174.700 0.004 0.000 1.046 236 T CA 1.737 63.806 62.100 -0.052 0.000 1.139 236 T CB -1.030 67.759 68.868 -0.131 0.000 0.871 236 T HN 0.302 nan 8.240 nan 0.000 0.454 237 T N 2.224 116.798 114.554 0.034 0.000 2.708 237 T HA 0.108 4.456 4.350 -0.003 0.000 0.266 237 T C 1.962 176.758 174.700 0.160 0.000 1.037 237 T CA 1.265 63.455 62.100 0.151 0.000 1.146 237 T CB -0.458 68.449 68.868 0.065 0.000 0.865 237 T HN 0.355 nan 8.240 nan 0.000 0.435 238 I N 1.213 121.827 120.570 0.073 0.000 2.179 238 I HA -0.107 4.061 4.170 -0.003 0.000 0.242 238 I C 2.898 179.054 176.117 0.065 0.000 1.088 238 I CA 1.321 62.658 61.300 0.062 0.000 1.357 238 I CB -0.694 37.326 38.000 0.034 0.000 1.051 238 I HN 0.326 nan 8.210 nan 0.000 0.409 239 G N 0.347 109.174 108.800 0.045 0.000 2.418 239 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.217 239 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.217 239 G C 1.853 176.769 174.900 0.026 0.000 1.158 239 G CA 0.834 45.951 45.100 0.027 0.000 0.771 239 G HN 0.492 nan 8.290 nan 0.000 0.545 240 A N 0.490 123.330 122.820 0.032 0.000 1.902 240 A HA 0.044 4.362 4.320 -0.003 0.000 0.217 240 A C 2.367 179.968 177.584 0.028 0.000 1.181 240 A CA 1.733 53.760 52.037 -0.016 0.000 0.623 240 A CB -0.514 18.422 19.000 -0.107 0.000 0.818 240 A HN 0.478 nan 8.150 nan 0.000 0.443 241 L N 0.034 121.358 121.223 0.169 0.000 2.013 241 L HA -0.149 4.190 4.340 -0.003 0.000 0.212 241 L C 2.369 179.294 176.870 0.091 0.000 1.073 241 L CA 2.157 57.121 54.840 0.208 0.000 0.753 241 L CB -0.594 41.589 42.059 0.206 0.000 0.890 241 L HN 0.153 nan 8.230 nan 0.000 0.432 242 V N -0.048 119.903 119.914 0.063 0.000 2.358 242 V HA -0.259 3.860 4.120 -0.003 0.000 0.246 242 V C 2.785 178.895 176.094 0.026 0.000 1.047 242 V CA 1.555 63.878 62.300 0.038 0.000 1.035 242 V CB -1.254 30.588 31.823 0.031 0.000 0.658 242 V HN 0.633 nan 8.190 nan 0.000 0.452 243 A N -0.023 122.808 122.820 0.019 0.000 1.877 243 A HA -0.184 4.134 4.320 -0.003 0.000 0.216 243 A C 2.172 179.765 177.584 0.015 0.000 1.186 243 A CA 1.951 53.994 52.037 0.010 0.000 0.620 243 A CB -0.551 18.447 19.000 -0.003 0.000 0.822 243 A HN 0.494 nan 8.150 nan 0.000 0.443 244 I N -0.806 119.773 120.570 0.016 0.000 2.163 244 I HA -0.304 3.864 4.170 -0.003 0.000 0.243 244 I C 2.799 178.922 176.117 0.009 0.000 1.085 244 I CA 1.605 62.916 61.300 0.018 0.000 1.347 244 I CB -0.325 37.663 38.000 -0.021 0.000 1.044 244 I HN 0.284 nan 8.210 nan 0.000 0.408 245 R N 0.325 120.834 120.500 0.014 0.000 2.083 245 R HA -0.206 4.133 4.340 -0.003 0.000 0.237 245 R C 2.280 178.587 176.300 0.011 0.000 1.137 245 R CA 1.493 57.599 56.100 0.011 0.000 0.951 245 R CB -0.374 29.936 30.300 0.017 0.000 0.851 245 R HN 0.483 nan 8.270 nan 0.000 0.434 246 Q N -0.285 119.523 119.800 0.014 0.000 2.291 246 Q HA -0.023 4.315 4.340 -0.003 0.000 0.205 246 Q C 1.530 177.538 176.000 0.013 0.000 0.970 246 Q CA 1.089 56.899 55.803 0.012 0.000 0.876 246 Q CB 0.286 29.031 28.738 0.012 0.000 0.935 246 Q HN 0.214 nan 8.270 nan 0.000 0.455 247 S N -0.373 115.337 115.700 0.016 0.000 2.575 247 S HA 0.200 4.669 4.470 -0.003 0.000 0.215 247 S C 0.668 175.281 174.600 0.021 0.000 0.966 247 S CA 0.298 58.511 58.200 0.021 0.000 0.911 247 S CB 0.387 63.606 63.200 0.031 0.000 0.780 247 S HN 0.617 nan 8.310 nan 0.000 0.514 251 K N 0.452 120.744 120.400 -0.181 0.000 3.341 251 K HA -0.250 4.068 4.320 -0.003 0.000 0.305 251 K C 0.696 177.212 176.600 -0.139 0.000 1.270 251 K CA 1.208 57.414 56.287 -0.135 0.000 0.897 251 K CB -1.203 31.259 32.500 -0.063 0.000 1.264 251 K HN 0.653 nan 8.250 nan 0.000 0.468 252 Q N -0.542 119.118 119.800 -0.235 0.000 2.402 252 Q HA 0.103 4.442 4.340 -0.003 0.000 0.206 252 Q C 0.165 176.197 176.000 0.053 0.000 0.919 252 Q CA 0.716 56.474 55.803 -0.075 0.000 0.923 252 Q CB 0.359 29.113 28.738 0.025 0.000 1.048 252 Q HN 0.445 nan 8.270 nan 0.000 0.515 253 F N -3.674 116.301 119.950 0.042 0.000 2.685 253 F HA 0.683 5.209 4.527 -0.003 0.000 0.315 253 F C 0.074 175.928 175.800 0.090 0.000 1.126 253 F CA -1.783 56.246 58.000 0.048 0.000 0.950 253 F CB 0.174 39.189 39.000 0.024 0.000 1.360 253 F HN -0.232 nan 8.300 nan 0.000 0.469 254 G N 0.954 109.966 108.800 0.354 0.000 2.380 254 G HA2 0.379 4.337 3.960 -0.003 0.000 0.242 254 G HA3 0.379 4.337 3.960 -0.003 0.000 0.242 254 G C -1.744 173.435 174.900 0.466 0.000 1.298 254 G CA 0.023 45.298 45.100 0.292 0.000 0.878 254 G HN 0.721 nan 8.290 nan 0.000 0.542 255 F N 4.292 124.338 119.950 0.160 0.000 2.831 255 F HA 0.400 4.926 4.527 -0.002 0.000 0.346 255 F C -1.231 174.642 175.800 0.122 0.000 1.224 255 F CA -2.428 55.676 58.000 0.174 0.000 1.048 255 F CB 1.075 40.134 39.000 0.098 0.000 1.339 255 F HN 0.215 nan 8.300 nan 0.000 0.514 256 I N 5.164 125.991 120.570 0.429 0.000 2.336 256 I HA 0.504 4.673 4.170 -0.003 0.000 0.292 256 I C 0.760 177.047 176.117 0.283 0.000 0.991 256 I CA -0.229 61.200 61.300 0.216 0.000 1.227 256 I CB 0.807 38.937 38.000 0.217 0.000 1.366 256 I HN 0.657 nan 8.210 nan 0.000 0.466 257 G N 5.218 113.998 108.800 -0.033 0.000 2.820 257 G HA2 0.685 4.644 3.960 -0.003 0.000 0.291 257 G HA3 0.685 4.644 3.960 -0.003 0.000 0.291 257 G C -1.722 173.271 174.900 0.156 0.000 1.323 257 G CA -0.395 44.713 45.100 0.013 0.000 1.055 257 G HN 0.360 nan 8.290 nan 0.000 0.520 258 F N 0.082 120.010 119.950 -0.037 0.000 2.581 258 F HA 0.445 4.970 4.527 -0.002 0.000 0.311 258 F C -0.734 175.014 175.800 -0.087 0.000 1.113 258 F CA -0.122 57.865 58.000 -0.022 0.000 0.935 258 F CB 1.880 40.868 39.000 -0.020 0.000 1.232 258 F HN 0.620 nan 8.300 nan 0.000 0.445 259 D N 2.199 122.566 120.400 -0.055 0.000 10.753 259 D HA -0.149 4.489 4.640 -0.003 0.000 0.356 259 D C -1.335 174.933 176.300 -0.053 0.000 3.118 259 D CA 0.244 54.235 54.000 -0.015 0.000 2.600 259 D CB -0.150 40.664 40.800 0.024 0.000 1.206 259 D HN 0.696 nan 8.370 nan 0.000 0.947 260 Q N -1.531 118.256 119.800 -0.022 0.000 2.379 260 Q HA 0.784 5.123 4.340 -0.003 0.000 0.278 260 Q C -0.868 175.123 176.000 -0.015 0.000 1.068 260 Q CA -0.832 54.943 55.803 -0.047 0.000 0.816 260 Q CB 2.843 31.538 28.738 -0.071 0.000 1.387 260 Q HN 0.683 nan 8.270 nan 0.000 0.413 261 T N -2.957 111.582 114.554 -0.026 0.000 2.787 261 T HA 0.276 4.625 4.350 -0.003 0.000 0.297 261 T C 0.516 175.209 174.700 -0.012 0.000 1.221 261 T CA -0.494 61.602 62.100 -0.006 0.000 1.006 261 T CB 1.645 70.516 68.868 0.004 0.000 1.328 261 T HN 0.803 nan 8.240 nan 0.000 0.509 262 E N 0.376 120.579 120.200 0.006 0.000 2.085 262 E HA -0.220 4.129 4.350 -0.003 0.000 0.194 262 E C 1.594 178.199 176.600 0.008 0.000 0.994 262 E CA 1.882 58.292 56.400 0.016 0.000 0.801 262 E CB -0.074 29.640 29.700 0.025 0.000 0.743 262 E HN 0.761 nan 8.360 nan 0.000 0.453 263 E N 0.391 120.592 120.200 0.003 0.000 2.051 263 E HA -0.195 4.153 4.350 -0.003 0.000 0.192 263 E C 2.360 178.943 176.600 -0.028 0.000 0.991 263 E CA 1.089 57.488 56.400 -0.002 0.000 0.799 263 E CB -0.136 29.568 29.700 0.006 0.000 0.748 263 E HN 0.348 nan 8.360 nan 0.000 0.449 264 L N 0.901 122.094 121.223 -0.050 0.000 2.093 264 L HA -0.176 4.163 4.340 -0.003 0.000 0.208 264 L C 2.343 179.113 176.870 -0.167 0.000 1.085 264 L CA 1.185 55.964 54.840 -0.101 0.000 0.755 264 L CB -0.343 41.655 42.059 -0.102 0.000 0.904 264 L HN 0.118 nan 8.230 nan 0.000 0.435 265 E N 0.279 120.382 120.200 -0.162 0.000 2.051 265 E HA -0.225 4.124 4.350 -0.003 0.000 0.192 265 E C 2.318 178.737 176.600 -0.302 0.000 0.991 265 E CA 1.289 57.508 56.400 -0.301 0.000 0.799 265 E CB -0.223 29.391 29.700 -0.144 0.000 0.748 265 E HN 0.480 nan 8.360 nan 0.000 0.449 266 A N 1.832 124.630 122.820 -0.037 0.000 1.883 266 A HA -0.078 4.240 4.320 -0.003 0.000 0.217 266 A C 1.648 179.234 177.584 0.002 0.000 1.186 266 A CA 1.297 53.377 52.037 0.072 0.000 0.624 266 A CB -0.915 18.121 19.000 0.061 0.000 0.822 266 A HN 0.315 nan 8.150 nan 0.000 0.444 270 A N 0.482 123.363 122.820 0.102 0.000 2.167 270 A HA 0.427 4.745 4.320 -0.003 0.000 0.214 270 A C 2.141 179.736 177.584 0.018 0.000 1.151 270 A CA 1.686 53.752 52.037 0.049 0.000 0.735 270 A CB -0.969 18.048 19.000 0.028 0.000 0.802 270 A HN 1.178 nan 8.150 nan 0.000 0.467 271 G N -0.926 107.874 108.800 0.000 0.000 2.141 271 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.242 271 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.242 271 G C 0.541 175.421 174.900 -0.033 0.000 0.982 271 G CA 0.704 45.794 45.100 -0.017 0.000 0.662 271 G HN 0.583 nan 8.290 nan 0.000 0.527 272 E N -0.645 119.532 120.200 -0.038 0.000 2.158 272 E HA 0.205 4.554 4.350 -0.003 0.000 0.191 272 E C 1.053 177.642 176.600 -0.019 0.000 0.982 272 E CA 0.630 57.014 56.400 -0.027 0.000 0.823 272 E CB 0.326 30.021 29.700 -0.009 0.000 0.766 272 E HN 0.654 nan 8.360 nan 0.000 0.468 273 I N 0.555 121.044 120.570 -0.135 0.000 2.433 273 I HA 0.090 4.258 4.170 -0.003 0.000 0.292 273 I C 0.751 176.745 176.117 -0.204 0.000 1.001 273 I CA -0.331 60.774 61.300 -0.324 0.000 1.119 273 I CB 2.152 39.813 38.000 -0.565 0.000 1.289 273 I HN -0.082 nan 8.210 nan 0.000 0.438 274 S N 3.781 119.402 115.700 -0.132 0.000 2.383 274 S HA -0.007 4.462 4.470 -0.003 0.000 0.227 274 S C 0.663 175.207 174.600 -0.093 0.000 1.026 274 S CA 1.014 59.179 58.200 -0.059 0.000 0.981 274 S CB -0.200 63.013 63.200 0.021 0.000 0.818 274 S HN 0.730 nan 8.310 nan 0.000 0.472 275 N N -0.863 117.754 118.700 -0.138 0.000 3.127 275 N HA 0.404 5.143 4.740 -0.003 0.000 0.239 275 N C -2.228 173.173 175.510 -0.182 0.000 1.407 275 N CA -0.438 52.527 53.050 -0.142 0.000 0.891 275 N CB 1.030 39.464 38.487 -0.088 0.000 1.447 275 N HN 0.003 nan 8.380 nan 0.000 0.507 276 L N 1.202 122.312 121.223 -0.187 0.000 2.362 276 L HA 0.554 4.893 4.340 -0.003 0.000 0.275 276 L C -0.225 176.513 176.870 -0.219 0.000 0.998 276 L CA -1.096 53.625 54.840 -0.197 0.000 0.820 276 L CB 2.101 44.030 42.059 -0.216 0.000 1.270 276 L HN 0.189 nan 8.230 nan 0.000 0.415 277 V N 3.907 123.647 119.914 -0.290 0.000 2.455 277 V HA 0.269 4.388 4.120 -0.003 0.000 0.273 277 V C 0.160 175.831 176.094 -0.704 0.000 1.045 277 V CA -0.480 61.528 62.300 -0.487 0.000 0.976 277 V CB 1.268 32.724 31.823 -0.611 0.000 0.993 277 V HN 0.522 nan 8.190 nan 0.000 0.475 278 V N 2.871 122.520 119.914 -0.442 0.000 2.604 278 V HA 0.653 4.771 4.120 -0.003 0.000 0.305 278 V C -0.373 175.616 176.094 -0.174 0.000 1.043 278 V CA -0.796 61.324 62.300 -0.300 0.000 0.888 278 V CB 1.580 33.306 31.823 -0.162 0.000 0.995 278 V HN 0.842 nan 8.190 nan 0.000 0.429 279 Q N 2.511 122.286 119.800 -0.042 0.000 2.162 279 Q HA 0.480 4.819 4.340 -0.003 0.000 0.197 279 Q C -0.679 175.381 176.000 0.100 0.000 1.013 279 Q CA -0.551 55.312 55.803 0.100 0.000 1.040 279 Q CB 0.938 29.837 28.738 0.268 0.000 1.114 279 Q HN 0.882 nan 8.270 nan 0.000 0.547 280 N N 1.169 119.950 118.700 0.136 0.000 3.012 280 N HA 0.147 4.885 4.740 -0.003 0.000 0.270 280 N C -2.097 173.478 175.510 0.109 0.000 1.469 280 N CA -0.924 52.194 53.050 0.114 0.000 0.928 280 N CB 0.914 39.495 38.487 0.156 0.000 1.219 280 N HN 0.391 nan 8.380 nan 0.000 0.492 281 P HA -0.222 nan 4.420 nan 0.000 0.217 281 P C 1.102 178.344 177.300 -0.096 0.000 1.150 281 P CA 1.203 64.203 63.100 -0.168 0.000 0.832 281 P CB 0.551 31.863 31.700 -0.647 0.000 0.787 282 E N -1.166 119.003 120.200 -0.053 0.000 2.031 282 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 282 E C 1.005 177.650 176.600 0.075 0.000 0.994 282 E CA 0.350 56.741 56.400 -0.015 0.000 0.800 282 E CB -0.456 29.226 29.700 -0.030 0.000 0.752 282 E HN 0.082 nan 8.360 nan 0.000 0.447 286 Y N 1.737 121.969 120.300 -0.113 0.000 2.114 286 Y HA 0.098 4.647 4.550 -0.002 0.000 0.284 286 Y C 2.589 178.402 175.900 -0.145 0.000 1.143 286 Y CA 2.097 60.130 58.100 -0.111 0.000 1.135 286 Y CB -0.199 38.220 38.460 -0.068 0.000 0.980 286 Y HN 0.136 nan 8.280 nan 0.000 0.499 287 L N -0.519 120.637 121.223 -0.112 0.000 2.083 287 L HA -0.242 4.096 4.340 -0.003 0.000 0.209 287 L C 2.728 179.501 176.870 -0.161 0.000 1.083 287 L CA 1.136 55.845 54.840 -0.218 0.000 0.752 287 L CB -0.971 40.865 42.059 -0.372 0.000 0.899 287 L HN 0.400 nan 8.230 nan 0.000 0.433 288 A N -0.406 122.348 122.820 -0.109 0.000 1.908 288 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 288 A C 2.313 179.853 177.584 -0.073 0.000 1.181 288 A CA 1.803 53.806 52.037 -0.057 0.000 0.627 288 A CB -0.782 18.213 19.000 -0.008 0.000 0.818 288 A HN 0.210 nan 8.150 nan 0.000 0.445 289 V N -0.001 119.848 119.914 -0.109 0.000 2.295 289 V HA -0.319 3.799 4.120 -0.003 0.000 0.246 289 V C 2.670 178.675 176.094 -0.148 0.000 1.049 289 V CA 2.285 64.511 62.300 -0.123 0.000 1.024 289 V CB -0.878 30.855 31.823 -0.151 0.000 0.648 289 V HN 0.650 nan 8.190 nan 0.000 0.447 290 Q N -0.681 118.988 119.800 -0.218 0.000 2.124 290 Q HA -0.183 4.156 4.340 -0.003 0.000 0.202 290 Q C 2.532 178.466 176.000 -0.109 0.000 0.977 290 Q CA 1.177 56.866 55.803 -0.191 0.000 0.850 290 Q CB -0.219 28.372 28.738 -0.246 0.000 0.901 290 Q HN 0.497 nan 8.270 nan 0.000 0.429 291 R N 0.319 120.765 120.500 -0.091 0.000 2.075 291 R HA -0.050 4.289 4.340 -0.003 0.000 0.232 291 R C 2.174 178.455 176.300 -0.031 0.000 1.126 291 R CA 1.227 57.297 56.100 -0.049 0.000 0.963 291 R CB -0.763 29.516 30.300 -0.035 0.000 0.858 291 R HN 0.253 nan 8.270 nan 0.000 0.435 292 A N 1.374 124.174 122.820 -0.034 0.000 1.902 292 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 292 A C 2.392 179.964 177.584 -0.021 0.000 1.181 292 A CA 1.151 53.176 52.037 -0.019 0.000 0.623 292 A CB -0.603 18.386 19.000 -0.019 0.000 0.818 292 A HN 0.190 nan 8.150 nan 0.000 0.443 293 L N -0.588 120.611 121.223 -0.039 0.000 2.083 293 L HA -0.191 4.148 4.340 -0.003 0.000 0.209 293 L C 2.063 178.918 176.870 -0.025 0.000 1.083 293 L CA 1.319 56.139 54.840 -0.034 0.000 0.752 293 L CB -0.623 41.404 42.059 -0.053 0.000 0.899 293 L HN 0.301 nan 8.230 nan 0.000 0.433 294 D N 0.164 120.547 120.400 -0.028 0.000 2.117 294 D HA -0.148 4.490 4.640 -0.003 0.000 0.197 294 D C 2.401 178.696 176.300 -0.008 0.000 0.987 294 D CA 1.142 55.131 54.000 -0.019 0.000 0.829 294 D CB -0.172 40.617 40.800 -0.020 0.000 0.961 294 D HN 0.236 nan 8.370 nan 0.000 0.460 295 L N 0.285 121.505 121.223 -0.005 0.000 2.012 295 L HA -0.174 4.165 4.340 -0.003 0.000 0.210 295 L C 2.575 179.449 176.870 0.006 0.000 1.073 295 L CA 0.701 55.544 54.840 0.004 0.000 0.748 295 L CB -0.485 41.581 42.059 0.012 0.000 0.891 295 L HN -0.047 nan 8.230 nan 0.000 0.431 296 V N -0.125 119.792 119.914 0.004 0.000 2.332 296 V HA -0.270 3.849 4.120 -0.003 0.000 0.248 296 V C 2.324 178.420 176.094 0.004 0.000 1.055 296 V CA 1.824 64.128 62.300 0.007 0.000 1.038 296 V CB -0.580 31.246 31.823 0.005 0.000 0.651 296 V HN 0.440 nan 8.190 nan 0.000 0.450 297 R N -0.356 120.144 120.500 -0.001 0.000 2.317 297 R HA 0.271 4.609 4.340 -0.003 0.000 0.208 297 R C 1.521 177.821 176.300 -0.000 0.000 0.914 297 R CA 0.649 56.748 56.100 -0.002 0.000 1.060 297 R CB 0.299 30.596 30.300 -0.005 0.000 1.015 297 R HN 0.569 nan 8.270 nan 0.000 0.498 298 G N 2.247 111.047 108.800 0.001 0.000 2.137 298 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.237 298 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.237 298 G C -0.080 174.821 174.900 0.001 0.000 1.002 298 G CA 0.121 45.222 45.100 0.002 0.000 0.702 298 G HN 0.324 nan 8.290 nan 0.000 0.515 299 K N 1.015 121.414 120.400 -0.001 0.000 2.258 299 K HA 0.503 4.821 4.320 -0.003 0.000 0.284 299 K C -2.083 174.517 176.600 -0.001 0.000 1.051 299 K CA -1.884 54.402 56.287 -0.002 0.000 0.923 299 K CB 0.963 33.460 32.500 -0.004 0.000 1.046 299 K HN 0.018 nan 8.250 nan 0.000 0.474 300 P HA -0.002 nan 4.420 nan 0.000 0.267 300 P C -0.626 176.676 177.300 0.002 0.000 1.200 300 P CA 0.022 63.123 63.100 0.002 0.000 0.772 300 P CB 0.342 32.044 31.700 0.003 0.000 0.855 301 I N -0.292 120.281 120.570 0.004 0.000 2.846 301 I HA 0.701 4.869 4.170 -0.003 0.000 0.307 301 I C -2.372 173.752 176.117 0.013 0.000 1.053 301 I CA -3.042 58.261 61.300 0.005 0.000 1.050 301 I CB 1.545 39.548 38.000 0.005 0.000 1.239 301 I HN 0.119 nan 8.210 nan 0.000 0.439 302 P HA 0.193 nan 4.420 nan 0.000 0.269 302 P C 0.477 177.810 177.300 0.055 0.000 1.209 302 P CA -0.332 62.785 63.100 0.028 0.000 0.776 302 P CB 1.213 32.922 31.700 0.014 0.000 0.876 303 A N 2.257 125.122 122.820 0.075 0.000 1.933 303 A HA -0.087 4.232 4.320 -0.003 0.000 0.218 303 A C 0.685 178.397 177.584 0.214 0.000 1.175 303 A CA 1.175 53.271 52.037 0.098 0.000 0.628 303 A CB -0.675 18.368 19.000 0.072 0.000 0.814 303 A HN 0.547 nan 8.150 nan 0.000 0.444 304 F N 0.109 120.080 119.950 0.035 0.000 2.518 304 F HA 0.526 5.052 4.527 -0.002 0.000 0.323 304 F C -0.880 174.950 175.800 0.050 0.000 1.129 304 F CA -1.105 56.926 58.000 0.052 0.000 0.920 304 F CB 1.726 40.761 39.000 0.059 0.000 1.160 304 F HN -0.185 nan 8.300 nan 0.000 0.440 305 T N 5.205 119.578 114.554 -0.302 0.000 2.770 305 T HA 0.146 4.495 4.350 -0.003 0.000 0.297 305 T C -0.912 173.319 174.700 -0.783 0.000 0.997 305 T CA -0.425 61.408 62.100 -0.444 0.000 0.949 305 T CB 0.436 69.201 68.868 -0.171 0.000 0.941 305 T HN 0.482 nan 8.240 nan 0.000 0.457 306 D N 2.848 122.674 120.400 -0.957 0.000 2.339 306 D HA 0.081 4.719 4.640 -0.003 0.000 0.256 306 D C 1.349 177.568 176.300 -0.135 0.000 1.214 306 D CA -0.210 53.411 54.000 -0.632 0.000 0.877 306 D CB 1.087 41.631 40.800 -0.427 0.000 1.111 306 D HN 0.553 nan 8.370 nan 0.000 0.478 307 T N 0.813 115.380 114.554 0.021 0.000 3.107 307 T HA 0.427 4.776 4.350 -0.003 0.000 0.249 307 T C 1.011 175.837 174.700 0.209 0.000 1.096 307 T CA 0.139 62.344 62.100 0.174 0.000 1.012 307 T CB -0.163 68.797 68.868 0.154 0.000 0.977 307 T HN 0.668 nan 8.240 nan 0.000 0.527 308 G N -0.042 108.840 108.800 0.137 0.000 2.663 308 G HA2 0.211 4.170 3.960 -0.003 0.000 0.686 308 G HA3 0.211 4.170 3.960 -0.003 0.000 0.686 308 G C -1.152 173.804 174.900 0.094 0.000 1.246 308 G CA -0.502 44.657 45.100 0.099 0.000 0.795 308 G HN 0.992 nan 8.290 nan 0.000 0.627 309 V N 2.043 121.990 119.914 0.056 0.000 3.120 309 V HA 1.019 5.137 4.120 -0.003 0.000 0.303 309 V C -0.191 175.890 176.094 -0.021 0.000 1.238 309 V CA 0.181 62.492 62.300 0.020 0.000 1.008 309 V CB 2.177 34.033 31.823 0.054 0.000 1.064 309 V HN 1.863 nan 8.190 nan 0.000 0.434 310 R N 4.344 124.802 120.500 -0.069 0.000 2.752 310 R HA 0.651 4.989 4.340 -0.003 0.000 0.271 310 R C -2.018 174.216 176.300 -0.111 0.000 1.026 310 R CA -1.007 55.050 56.100 -0.072 0.000 0.901 310 R CB 1.630 31.896 30.300 -0.058 0.000 1.243 310 R HN 0.571 nan 8.270 nan 0.000 0.463 311 L N 2.002 123.170 121.223 -0.092 0.000 2.349 311 L HA 0.191 4.530 4.340 -0.003 0.000 0.275 311 L C 1.275 178.088 176.870 -0.094 0.000 1.115 311 L CA -0.646 54.132 54.840 -0.104 0.000 0.820 311 L CB 1.123 43.135 42.059 -0.079 0.000 1.135 311 L HN 0.615 nan 8.230 nan 0.000 0.445 312 L N 2.374 123.528 121.223 -0.114 0.000 2.141 312 L HA -0.082 4.257 4.340 -0.003 0.000 0.209 312 L C 0.874 177.707 176.870 -0.061 0.000 1.094 312 L CA 1.524 56.305 54.840 -0.098 0.000 0.763 312 L CB -0.246 41.732 42.059 -0.136 0.000 0.908 312 L HN 0.796 nan 8.230 nan 0.000 0.437 313 Q N -1.350 118.412 119.800 -0.062 0.000 2.496 313 Q HA 0.403 4.741 4.340 -0.003 0.000 0.286 313 Q C -0.636 175.348 176.000 -0.026 0.000 1.103 313 Q CA -0.882 54.907 55.803 -0.024 0.000 0.813 313 Q CB 1.232 29.965 28.738 -0.008 0.000 1.444 313 Q HN 0.190 nan 8.270 nan 0.000 0.443 314 E N 0.000 120.194 120.200 -0.010 0.000 2.725 314 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 314 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 314 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 314 E HN 0.000 nan 8.360 nan 0.000 0.440