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 3pp8_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXEIIFYH PTFNAAWWVN ALEKALPHAR VREWKVGDNN PADYALVWQP DATA SEQUENCE PVEXLAGRRL KAVFVLGAGV DAILSKLNAH PEXLDASIPL FRLXXTGXGL DATA SEQUENCE QXQEYAVSQV LHWFRRFDDY QALKNQALWK PLPEYTREEF SVGIXGAGVL DATA SEQUENCE GAKVAESLQA WGFPLRCWSR SRKSWPGVES YVGREELRAF LNQTRVLINL DATA SEQUENCE LPNTAQTVGI INSELLDQLP DGAYVLNLAR GVHVQEADLL AALDSGKLKG DATA SEQUENCE AXLDVFSQEP LPQESPLWRH PRVAXTPHIA AVTRPAEAID YISRTITQLE DATA SEQUENCE KGEPVTGQVD RA 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.618 174.600 0.030 0.000 1.055 -2 S CA 0.000 58.216 58.200 0.027 0.000 1.107 -2 S CB 0.000 63.218 63.200 0.029 0.000 0.593 -1 N N 1.357 120.079 118.700 0.037 0.000 2.471 -1 N HA 0.518 5.257 4.740 -0.001 0.000 0.270 -1 N C -0.236 175.310 175.510 0.060 0.000 1.490 -1 N CA 0.659 53.735 53.050 0.044 0.000 0.850 -1 N CB 1.250 39.761 38.487 0.041 0.000 1.411 -1 N HN 0.651 nan 8.380 nan 0.000 0.488 3 I N 4.036 124.713 120.570 0.178 0.000 2.509 3 I HA 0.526 4.695 4.170 -0.001 0.000 0.293 3 I C 0.336 176.593 176.117 0.233 0.000 1.020 3 I CA -1.071 60.367 61.300 0.230 0.000 1.088 3 I CB 1.665 39.782 38.000 0.196 0.000 1.267 3 I HN 0.395 nan 8.210 nan 0.000 0.430 4 I N 2.210 122.942 120.570 0.270 0.000 2.646 4 I HA 0.643 4.813 4.170 -0.001 0.000 0.299 4 I C -1.559 174.786 176.117 0.381 0.000 1.036 4 I CA -0.704 60.786 61.300 0.316 0.000 1.074 4 I CB 2.357 40.536 38.000 0.298 0.000 1.258 4 I HN 0.474 nan 8.210 nan 0.000 0.430 5 F N 5.616 125.726 119.950 0.267 0.000 2.556 5 F HA 0.654 5.180 4.527 -0.001 0.000 0.314 5 F C -1.942 174.057 175.800 0.331 0.000 1.106 5 F CA -0.710 57.442 58.000 0.253 0.000 0.911 5 F CB 1.951 41.080 39.000 0.216 0.000 1.190 5 F HN 0.596 nan 8.300 nan 0.000 0.448 6 Y N 6.657 126.627 120.300 -0.550 0.000 2.362 6 Y HA 0.432 4.981 4.550 -0.001 0.000 0.326 6 Y C -1.849 173.744 175.900 -0.512 0.000 1.083 6 Y CA -0.561 57.361 58.100 -0.298 0.000 1.073 6 Y CB 0.757 39.183 38.460 -0.056 0.000 1.211 6 Y HN 0.750 nan 8.280 nan 0.000 0.433 7 H N 7.687 126.090 119.070 -1.111 0.000 2.856 7 H HA 0.326 4.881 4.556 -0.001 0.000 0.355 7 H C -2.328 172.576 175.328 -0.707 0.000 1.079 7 H CA -2.040 53.543 56.048 -0.774 0.000 1.240 7 H CB 3.180 32.578 29.762 -0.608 0.000 1.701 7 H HN 0.501 nan 8.280 nan 0.000 0.527 8 P HA -0.076 nan 4.420 nan 0.000 0.218 8 P C 0.877 178.173 177.300 -0.008 0.000 1.149 8 P CA 1.433 64.385 63.100 -0.248 0.000 0.817 8 P CB 0.425 32.067 31.700 -0.096 0.000 0.785 9 T N -7.123 107.543 114.554 0.187 0.000 3.041 9 T HA 0.218 4.567 4.350 -0.001 0.000 0.276 9 T C 0.402 175.364 174.700 0.437 0.000 0.948 9 T CA -0.377 61.888 62.100 0.276 0.000 0.885 9 T CB -0.322 68.691 68.868 0.243 0.000 1.175 9 T HN -0.273 nan 8.240 nan 0.000 0.529 10 F N 3.204 123.280 119.950 0.210 0.000 2.403 10 F HA 0.376 4.902 4.527 -0.001 0.000 0.320 10 F C 1.033 176.920 175.800 0.145 0.000 1.176 10 F CA -2.155 55.846 58.000 0.001 0.000 1.206 10 F CB 0.227 38.968 39.000 -0.431 0.000 1.235 10 F HN 0.118 nan 8.300 nan 0.000 0.565 11 N N 1.546 120.461 118.700 0.358 0.000 2.421 11 N HA 0.140 4.880 4.740 -0.001 0.000 0.260 11 N C 0.701 176.447 175.510 0.393 0.000 1.173 11 N CA 0.071 53.306 53.050 0.308 0.000 0.960 11 N CB 0.820 39.440 38.487 0.221 0.000 1.273 11 N HN 0.693 nan 8.380 nan 0.000 0.497 12 A N 4.251 127.253 122.820 0.305 0.000 1.917 12 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 12 A C 2.184 179.810 177.584 0.070 0.000 1.182 12 A CA 2.038 54.185 52.037 0.183 0.000 0.633 12 A CB -0.674 18.485 19.000 0.266 0.000 0.819 12 A HN 0.762 nan 8.150 nan 0.000 0.448 13 A N -1.764 121.135 122.820 0.132 0.000 1.883 13 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 13 A C 2.029 179.656 177.584 0.072 0.000 1.186 13 A CA 1.593 53.679 52.037 0.081 0.000 0.624 13 A CB -0.981 18.071 19.000 0.087 0.000 0.822 13 A HN 0.857 nan 8.150 nan 0.000 0.444 14 W N -0.915 120.373 121.300 -0.019 0.000 2.358 14 W HA -0.186 4.474 4.660 -0.001 0.000 0.303 14 W C 1.864 178.285 176.519 -0.164 0.000 1.208 14 W CA 1.804 59.093 57.345 -0.092 0.000 1.274 14 W CB -0.272 29.125 29.460 -0.104 0.000 1.138 14 W HN 0.462 nan 8.180 nan 0.000 0.515 15 W N -0.710 120.652 121.300 0.103 0.000 2.409 15 W HA -0.109 4.551 4.660 -0.001 0.000 0.299 15 W C 2.357 178.665 176.519 -0.352 0.000 1.203 15 W CA 1.674 58.945 57.345 -0.123 0.000 1.298 15 W CB -1.103 28.086 29.460 -0.452 0.000 1.127 15 W HN -0.380 nan 8.180 nan 0.000 0.528 16 V N 0.771 120.582 119.914 -0.171 0.000 2.287 16 V HA -0.385 3.735 4.120 -0.001 0.000 0.248 16 V C 2.201 178.203 176.094 -0.153 0.000 1.053 16 V CA 2.315 64.530 62.300 -0.142 0.000 1.027 16 V CB -1.099 30.673 31.823 -0.086 0.000 0.646 16 V HN 0.370 nan 8.190 nan 0.000 0.447 17 N N 0.315 118.881 118.700 -0.223 0.000 2.039 17 N HA -0.208 4.531 4.740 -0.001 0.000 0.193 17 N C 1.924 177.215 175.510 -0.364 0.000 1.044 17 N CA 1.701 54.576 53.050 -0.291 0.000 0.847 17 N CB -0.121 38.140 38.487 -0.376 0.000 1.030 17 N HN 0.440 nan 8.380 nan 0.000 0.422 18 A N 1.432 123.916 122.820 -0.559 0.000 1.940 18 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 18 A C 2.361 179.767 177.584 -0.297 0.000 1.176 18 A CA 0.938 52.642 52.037 -0.555 0.000 0.631 18 A CB -0.673 17.810 19.000 -0.861 0.000 0.814 18 A HN 0.371 nan 8.150 nan 0.000 0.446 19 L N -0.937 120.165 121.223 -0.202 0.000 2.056 19 L HA -0.189 4.150 4.340 -0.001 0.000 0.207 19 L C 2.597 179.389 176.870 -0.130 0.000 1.078 19 L CA 1.573 56.348 54.840 -0.109 0.000 0.749 19 L CB -0.496 41.549 42.059 -0.022 0.000 0.901 19 L HN 0.465 nan 8.230 nan 0.000 0.433 20 E N 0.048 120.165 120.200 -0.138 0.000 2.110 20 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 20 E C 2.104 178.626 176.600 -0.130 0.000 0.988 20 E CA 1.096 57.420 56.400 -0.127 0.000 0.804 20 E CB 0.055 29.688 29.700 -0.112 0.000 0.745 20 E HN 0.433 nan 8.360 nan 0.000 0.458 21 K N 0.110 120.421 120.400 -0.149 0.000 2.228 21 K HA 0.026 4.345 4.320 -0.001 0.000 0.202 21 K C 2.039 178.575 176.600 -0.107 0.000 1.051 21 K CA 0.767 56.977 56.287 -0.129 0.000 0.960 21 K CB 0.139 32.543 32.500 -0.159 0.000 0.743 21 K HN 0.022 nan 8.250 nan 0.000 0.458 22 A N 0.907 123.654 122.820 -0.122 0.000 1.930 22 A HA 0.011 4.330 4.320 -0.001 0.000 0.215 22 A C 0.830 178.369 177.584 -0.074 0.000 1.176 22 A CA 0.888 52.868 52.037 -0.096 0.000 0.632 22 A CB 0.098 19.034 19.000 -0.107 0.000 0.819 22 A HN 0.115 nan 8.150 nan 0.000 0.445 23 L N -0.025 121.118 121.223 -0.132 0.000 2.581 23 L HA 0.357 4.697 4.340 -0.001 0.000 0.241 23 L C -2.131 174.543 176.870 -0.326 0.000 1.265 23 L CA -1.210 53.478 54.840 -0.252 0.000 0.954 23 L CB 1.351 43.178 42.059 -0.387 0.000 1.269 23 L HN 0.010 nan 8.230 nan 0.000 0.475 24 P HA -0.192 nan 4.420 nan 0.000 0.217 24 P C 1.194 178.468 177.300 -0.043 0.000 1.148 24 P CA 1.442 64.515 63.100 -0.045 0.000 0.828 24 P CB -0.108 31.612 31.700 0.033 0.000 0.783 25 H N -1.540 117.521 119.070 -0.016 0.000 2.556 25 H HA 0.420 4.975 4.556 -0.001 0.000 0.268 25 H C 0.392 175.728 175.328 0.012 0.000 0.996 25 H CA 0.045 56.092 56.048 -0.002 0.000 1.157 25 H CB -0.491 29.271 29.762 -0.001 0.000 1.355 25 H HN -0.017 nan 8.280 nan 0.000 0.597 26 A N 1.458 124.051 122.820 -0.378 0.000 2.306 26 A HA 0.562 4.882 4.320 -0.001 0.000 0.330 26 A C 0.053 177.590 177.584 -0.078 0.000 1.146 26 A CA -0.848 51.066 52.037 -0.204 0.000 0.827 26 A CB 1.257 20.098 19.000 -0.265 0.000 1.178 26 A HN 0.339 nan 8.150 nan 0.000 0.490 27 R N 1.085 121.580 120.500 -0.010 0.000 2.229 27 R HA 0.517 4.857 4.340 -0.001 0.000 0.332 27 R C -1.351 174.974 176.300 0.043 0.000 0.989 27 R CA -0.224 55.886 56.100 0.017 0.000 0.842 27 R CB 1.268 31.590 30.300 0.037 0.000 1.119 27 R HN 0.517 nan 8.270 nan 0.000 0.456 28 V N 4.734 124.670 119.914 0.037 0.000 2.581 28 V HA 0.594 4.713 4.120 -0.001 0.000 0.303 28 V C -0.173 175.976 176.094 0.091 0.000 1.041 28 V CA -0.852 61.492 62.300 0.074 0.000 0.907 28 V CB 1.866 33.714 31.823 0.042 0.000 0.994 28 V HN 0.806 nan 8.190 nan 0.000 0.442 29 R N 1.921 122.512 120.500 0.151 0.000 2.643 29 R HA 0.563 4.902 4.340 -0.001 0.000 0.269 29 R C -0.926 175.528 176.300 0.256 0.000 1.037 29 R CA -0.795 55.400 56.100 0.159 0.000 0.894 29 R CB 2.116 32.499 30.300 0.137 0.000 1.238 29 R HN 0.698 nan 8.270 nan 0.000 0.459 30 E N 2.662 123.010 120.200 0.246 0.000 2.316 30 E HA 0.011 4.361 4.350 -0.001 0.000 0.275 30 E C -1.186 175.626 176.600 0.353 0.000 1.029 30 E CA -0.624 55.996 56.400 0.367 0.000 0.871 30 E CB 0.696 30.569 29.700 0.287 0.000 1.022 30 E HN 0.548 nan 8.360 nan 0.000 0.418 31 W N 5.109 126.570 121.300 0.269 0.000 2.287 31 W HA 0.240 4.899 4.660 -0.001 0.000 0.313 31 W C -0.742 175.904 176.519 0.211 0.000 1.267 31 W CA -0.204 57.264 57.345 0.204 0.000 1.201 31 W CB 0.609 30.176 29.460 0.177 0.000 1.196 31 W HN 0.393 nan 8.180 nan 0.000 0.536 32 K N 4.250 124.158 120.400 -0.821 0.000 2.375 32 K HA 0.419 4.739 4.320 -0.001 0.000 0.249 32 K C -0.860 174.792 176.600 -1.579 0.000 0.942 32 K CA -1.162 54.603 56.287 -0.870 0.000 0.806 32 K CB 2.047 34.329 32.500 -0.362 0.000 1.227 32 K HN 0.210 nan 8.250 nan 0.000 0.430 33 V N 1.915 121.150 119.914 -1.132 0.000 2.752 33 V HA 0.005 4.124 4.120 -0.001 0.000 0.306 33 V C 1.408 177.255 176.094 -0.412 0.000 1.099 33 V CA 1.927 63.811 62.300 -0.694 0.000 1.240 33 V CB 0.207 31.906 31.823 -0.207 0.000 0.887 33 V HN 1.151 nan 8.190 nan 0.000 0.499 34 G N 3.566 112.253 108.800 -0.188 0.000 2.195 34 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.246 34 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.246 34 G C 0.094 174.952 174.900 -0.070 0.000 0.984 34 G CA 0.157 45.206 45.100 -0.085 0.000 0.633 34 G HN 0.869 nan 8.290 nan 0.000 0.525 35 D N 1.008 121.312 120.400 -0.161 0.000 2.422 35 D HA 0.422 5.061 4.640 -0.001 0.000 0.227 35 D C 0.601 177.035 176.300 0.223 0.000 1.190 35 D CA -0.517 53.459 54.000 -0.039 0.000 0.905 35 D CB -0.107 40.556 40.800 -0.227 0.000 1.034 35 D HN 0.119 nan 8.370 nan 0.000 0.507 36 N N 3.095 121.882 118.700 0.144 0.000 2.389 36 N HA 0.098 4.837 4.740 -0.001 0.000 0.260 36 N C -0.801 174.771 175.510 0.103 0.000 1.191 36 N CA -0.466 52.671 53.050 0.145 0.000 0.885 36 N CB 0.138 38.685 38.487 0.100 0.000 1.162 36 N HN 0.284 nan 8.380 nan 0.000 0.512 37 N N 1.439 120.203 118.700 0.108 0.000 2.518 37 N HA 0.315 5.055 4.740 -0.001 0.000 0.283 37 N C -2.280 173.283 175.510 0.089 0.000 1.119 37 N CA -1.195 51.904 53.050 0.082 0.000 0.983 37 N CB 0.292 38.822 38.487 0.071 0.000 1.139 37 N HN 0.048 nan 8.380 nan 0.000 0.465 38 P HA 0.175 nan 4.420 nan 0.000 0.269 38 P C -1.029 176.312 177.300 0.068 0.000 1.211 38 P CA -0.035 63.097 63.100 0.054 0.000 0.781 38 P CB 0.508 32.230 31.700 0.036 0.000 0.877 39 A N 1.060 123.911 122.820 0.053 0.000 2.587 39 A HA 0.452 4.771 4.320 -0.001 0.000 0.293 39 A C 0.064 177.648 177.584 0.001 0.000 1.087 39 A CA -0.482 51.593 52.037 0.064 0.000 0.692 39 A CB 1.102 20.163 19.000 0.100 0.000 1.291 39 A HN 0.473 nan 8.150 nan 0.000 0.407 40 D N -0.908 119.479 120.400 -0.021 0.000 2.394 40 D HA 0.165 4.805 4.640 -0.001 0.000 0.226 40 D C -0.787 175.221 176.300 -0.487 0.000 0.990 40 D CA 1.565 55.415 54.000 -0.249 0.000 0.902 40 D CB 0.384 41.049 40.800 -0.225 0.000 1.038 40 D HN 0.509 nan 8.370 nan 0.000 0.499 41 Y N 0.004 120.384 120.300 0.133 0.000 2.492 41 Y HA 0.555 5.104 4.550 -0.001 0.000 0.346 41 Y C -0.412 175.603 175.900 0.191 0.000 0.997 41 Y CA -1.217 56.998 58.100 0.192 0.000 1.025 41 Y CB 2.213 40.818 38.460 0.241 0.000 1.263 41 Y HN -0.221 nan 8.280 nan 0.000 0.454 42 A N 3.136 126.170 122.820 0.357 0.000 2.330 42 A HA 0.786 5.105 4.320 -0.001 0.000 0.313 42 A C -1.837 175.931 177.584 0.307 0.000 1.124 42 A CA -0.596 51.587 52.037 0.245 0.000 0.774 42 A CB 0.579 19.635 19.000 0.094 0.000 1.198 42 A HN 0.566 nan 8.150 nan 0.000 0.465 43 L N 3.223 124.604 121.223 0.263 0.000 2.280 43 L HA 0.647 4.987 4.340 -0.001 0.000 0.287 43 L C 0.046 176.917 176.870 0.002 0.000 1.023 43 L CA -0.278 54.699 54.840 0.229 0.000 0.819 43 L CB 1.279 43.522 42.059 0.307 0.000 1.212 43 L HN 0.709 nan 8.230 nan 0.000 0.420 44 V N -0.101 119.839 119.914 0.043 0.000 3.049 44 V HA 0.693 4.813 4.120 -0.001 0.000 0.309 44 V C -1.676 174.485 176.094 0.111 0.000 1.148 44 V CA -0.790 61.510 62.300 -0.001 0.000 0.990 44 V CB 2.556 34.357 31.823 -0.037 0.000 1.039 44 V HN 0.829 nan 8.190 nan 0.000 0.430 45 W N 3.135 124.337 121.300 -0.162 0.000 3.097 45 W HA 0.434 5.094 4.660 -0.001 0.000 0.335 45 W C -0.311 176.110 176.519 -0.164 0.000 1.114 45 W CA -0.419 56.782 57.345 -0.240 0.000 1.231 45 W CB 2.125 31.284 29.460 -0.502 0.000 1.388 45 W HN 1.012 nan 8.180 nan 0.000 0.485 46 Q N 2.862 122.160 119.800 -0.837 0.000 2.416 46 Q HA -0.217 4.122 4.340 -0.001 0.000 0.319 46 Q C -2.178 173.661 176.000 -0.267 0.000 1.318 46 Q CA 0.381 55.867 55.803 -0.527 0.000 0.915 46 Q CB -1.054 27.437 28.738 -0.411 0.000 1.184 46 Q HN 0.102 nan 8.270 nan 0.000 0.444 47 P HA 0.151 nan 4.420 nan 0.000 0.271 47 P C -2.383 174.622 177.300 -0.491 0.000 1.216 47 P CA -0.958 61.839 63.100 -0.505 0.000 0.776 47 P CB 0.518 31.963 31.700 -0.425 0.000 0.881 48 P HA 0.100 nan 4.420 nan 0.000 0.276 48 P C 1.254 178.304 177.300 -0.417 0.000 1.244 48 P CA -0.404 62.452 63.100 -0.407 0.000 0.801 48 P CB 0.501 32.015 31.700 -0.311 0.000 1.006 49 V N 0.098 119.810 119.914 -0.338 0.000 2.282 49 V HA -0.239 3.881 4.120 -0.001 0.000 0.249 49 V C 1.442 177.373 176.094 -0.271 0.000 1.057 49 V CA 1.776 63.883 62.300 -0.321 0.000 1.032 49 V CB -1.029 30.590 31.823 -0.341 0.000 0.645 49 V HN 0.697 nan 8.190 nan 0.000 0.447 53 A N 0.873 123.600 122.820 -0.155 0.000 2.524 53 A HA 0.450 4.769 4.320 -0.001 0.000 0.250 53 A C 1.531 179.077 177.584 -0.063 0.000 1.078 53 A CA 1.185 53.163 52.037 -0.099 0.000 0.761 53 A CB -0.151 18.794 19.000 -0.091 0.000 1.012 53 A HN 0.879 nan 8.150 nan 0.000 0.500 54 G N 2.153 110.924 108.800 -0.049 0.000 2.189 54 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.267 54 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.267 54 G C 0.481 175.363 174.900 -0.029 0.000 0.975 54 G CA 0.688 45.770 45.100 -0.031 0.000 0.644 54 G HN 0.922 nan 8.290 nan 0.000 0.537 55 R N -0.133 120.342 120.500 -0.043 0.000 2.490 55 R HA 0.479 4.818 4.340 -0.001 0.000 0.280 55 R C 0.073 176.351 176.300 -0.037 0.000 1.077 55 R CA -0.412 55.666 56.100 -0.037 0.000 1.065 55 R CB 0.398 30.667 30.300 -0.052 0.000 1.003 55 R HN 0.072 nan 8.270 nan 0.000 0.470 56 R N 2.776 123.257 120.500 -0.030 0.000 2.207 56 R HA 0.399 4.738 4.340 -0.001 0.000 0.334 56 R C -0.693 175.576 176.300 -0.052 0.000 1.013 56 R CA -0.129 55.949 56.100 -0.036 0.000 0.858 56 R CB 0.611 30.894 30.300 -0.028 0.000 1.094 56 R HN 0.412 nan 8.270 nan 0.000 0.457 57 L N 2.313 123.497 121.223 -0.065 0.000 2.371 57 L HA 0.464 4.803 4.340 -0.001 0.000 0.262 57 L C 0.891 177.686 176.870 -0.125 0.000 1.006 57 L CA -0.778 54.002 54.840 -0.100 0.000 0.818 57 L CB 2.505 44.528 42.059 -0.061 0.000 1.354 57 L HN 0.535 nan 8.230 nan 0.000 0.415 58 K N 1.223 121.466 120.400 -0.261 0.000 2.243 58 K HA 0.368 4.687 4.320 -0.001 0.000 0.201 58 K C 0.140 176.749 176.600 0.015 0.000 1.051 58 K CA 0.591 56.755 56.287 -0.205 0.000 0.970 58 K CB 0.512 32.742 32.500 -0.449 0.000 0.755 58 K HN 0.626 nan 8.250 nan 0.000 0.465 59 A N 0.313 123.176 122.820 0.072 0.000 2.590 59 A HA 0.447 4.766 4.320 -0.001 0.000 0.294 59 A C -1.556 176.154 177.584 0.208 0.000 1.046 59 A CA -0.762 51.416 52.037 0.235 0.000 0.684 59 A CB 1.318 20.576 19.000 0.429 0.000 1.279 59 A HN -0.111 nan 8.150 nan 0.000 0.415 60 V N 1.186 121.143 119.914 0.072 0.000 2.495 60 V HA 0.638 4.758 4.120 -0.001 0.000 0.298 60 V C -1.171 174.913 176.094 -0.016 0.000 1.031 60 V CA -0.266 62.085 62.300 0.085 0.000 0.871 60 V CB 1.342 33.179 31.823 0.023 0.000 0.988 60 V HN 0.680 nan 8.190 nan 0.000 0.432 61 F N 3.204 123.315 119.950 0.268 0.000 2.426 61 F HA 0.516 5.042 4.527 -0.001 0.000 0.348 61 F C 0.172 176.111 175.800 0.230 0.000 1.124 61 F CA -0.755 57.425 58.000 0.300 0.000 1.008 61 F CB 1.828 40.990 39.000 0.269 0.000 1.139 61 F HN 0.169 nan 8.300 nan 0.000 0.452 62 V N 5.322 125.458 119.914 0.369 0.000 2.455 62 V HA 0.098 4.218 4.120 -0.001 0.000 0.273 62 V C 0.478 176.798 176.094 0.376 0.000 1.045 62 V CA -0.561 61.931 62.300 0.319 0.000 0.976 62 V CB 1.071 33.046 31.823 0.254 0.000 0.993 62 V HN 0.563 nan 8.190 nan 0.000 0.475 63 L N 6.229 127.668 121.223 0.361 0.000 2.416 63 L HA 0.556 4.896 4.340 -0.001 0.000 0.243 63 L C 0.903 177.789 176.870 0.026 0.000 1.373 63 L CA 0.376 55.331 54.840 0.193 0.000 1.227 63 L CB -0.775 41.294 42.059 0.017 0.000 1.428 63 L HN 0.957 nan 8.230 nan 0.000 0.425 64 G N 0.422 109.289 108.800 0.111 0.000 2.353 64 G HA2 0.373 4.332 3.960 -0.001 0.000 0.308 64 G HA3 0.373 4.332 3.960 -0.001 0.000 0.308 64 G C -1.572 173.408 174.900 0.133 0.000 1.418 64 G CA -0.354 44.730 45.100 -0.027 0.000 0.966 64 G HN 0.348 nan 8.290 nan 0.000 0.638 65 A N -0.851 122.018 122.820 0.083 0.000 2.310 65 A HA 0.998 5.317 4.320 -0.001 0.000 0.299 65 A C 0.955 178.647 177.584 0.181 0.000 1.147 65 A CA 0.530 52.638 52.037 0.118 0.000 0.818 65 A CB 0.983 20.028 19.000 0.074 0.000 1.096 65 A HN 2.805 nan 8.150 nan 0.000 0.495 66 G N 0.694 109.606 108.800 0.188 0.000 2.602 66 G HA2 0.097 4.056 3.960 -0.001 0.000 0.291 66 G HA3 0.097 4.056 3.960 -0.001 0.000 0.291 66 G C -0.197 174.815 174.900 0.186 0.000 0.988 66 G CA -0.179 45.045 45.100 0.207 0.000 1.295 66 G HN 1.266 nan 8.290 nan 0.000 0.630 67 V N 0.492 120.465 119.914 0.099 0.000 3.649 67 V HA 0.079 4.199 4.120 -0.001 0.000 0.275 67 V C 2.158 178.243 176.094 -0.015 0.000 1.281 67 V CA 1.300 63.621 62.300 0.036 0.000 1.143 67 V CB 0.239 32.079 31.823 0.029 0.000 0.892 67 V HN 0.529 nan 8.190 nan 0.000 0.441 68 D N 1.893 122.294 120.400 0.001 0.000 2.117 68 D HA -0.125 4.514 4.640 -0.001 0.000 0.197 68 D C 2.293 178.557 176.300 -0.060 0.000 0.987 68 D CA 1.696 55.685 54.000 -0.020 0.000 0.829 68 D CB -0.183 40.617 40.800 0.000 0.000 0.961 68 D HN 0.419 nan 8.370 nan 0.000 0.460 69 A N 0.519 123.282 122.820 -0.094 0.000 1.858 69 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 69 A C 2.220 179.691 177.584 -0.188 0.000 1.190 69 A CA 1.249 53.191 52.037 -0.158 0.000 0.617 69 A CB -0.844 18.003 19.000 -0.255 0.000 0.827 69 A HN 0.239 nan 8.150 nan 0.000 0.443 70 I N -0.115 120.316 120.570 -0.232 0.000 2.179 70 I HA -0.188 3.981 4.170 -0.001 0.000 0.242 70 I C 2.229 178.270 176.117 -0.126 0.000 1.088 70 I CA 1.221 62.396 61.300 -0.207 0.000 1.357 70 I CB -0.334 37.536 38.000 -0.217 0.000 1.051 70 I HN 0.348 nan 8.210 nan 0.000 0.409 71 L N 0.126 121.292 121.223 -0.096 0.000 2.042 71 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 71 L C 2.648 179.481 176.870 -0.061 0.000 1.076 71 L CA 1.829 56.626 54.840 -0.071 0.000 0.749 71 L CB -0.882 41.145 42.059 -0.055 0.000 0.893 71 L HN 0.437 nan 8.230 nan 0.000 0.432 72 S N -0.799 114.863 115.700 -0.062 0.000 2.406 72 S HA -0.213 4.257 4.470 -0.001 0.000 0.228 72 S C 1.963 176.540 174.600 -0.039 0.000 1.020 72 S CA 0.927 59.095 58.200 -0.052 0.000 0.965 72 S CB -0.226 62.943 63.200 -0.051 0.000 0.798 72 S HN 0.348 nan 8.310 nan 0.000 0.488 73 K N 1.164 121.542 120.400 -0.037 0.000 2.057 73 K HA 0.086 4.405 4.320 -0.001 0.000 0.206 73 K C 2.123 178.765 176.600 0.071 0.000 1.050 73 K CA 1.156 57.465 56.287 0.036 0.000 0.935 73 K CB -0.329 32.144 32.500 -0.045 0.000 0.715 73 K HN 0.397 nan 8.250 nan 0.000 0.439 74 L N 0.756 121.970 121.223 -0.014 0.000 2.093 74 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 74 L C 2.214 179.076 176.870 -0.012 0.000 1.085 74 L CA 1.135 55.965 54.840 -0.017 0.000 0.755 74 L CB -0.476 41.550 42.059 -0.055 0.000 0.904 74 L HN 0.255 nan 8.230 nan 0.000 0.435 75 N N 0.031 118.711 118.700 -0.034 0.000 2.331 75 N HA -0.075 4.664 4.740 -0.001 0.000 0.180 75 N C 1.529 176.996 175.510 -0.071 0.000 1.019 75 N CA 1.086 54.107 53.050 -0.047 0.000 0.881 75 N CB 0.117 38.575 38.487 -0.049 0.000 0.972 75 N HN 0.260 nan 8.380 nan 0.000 0.435 76 A N -1.529 121.233 122.820 -0.097 0.000 2.238 76 A HA 0.094 4.413 4.320 -0.001 0.000 0.210 76 A C -0.036 177.305 177.584 -0.404 0.000 1.179 76 A CA 0.373 52.275 52.037 -0.224 0.000 0.827 76 A CB -0.040 18.816 19.000 -0.241 0.000 0.856 76 A HN 0.360 nan 8.150 nan 0.000 0.488 77 H N -0.934 118.099 119.070 -0.062 0.000 2.439 77 H HA 0.187 4.742 4.556 -0.001 0.000 0.228 77 H C -2.268 173.022 175.328 -0.063 0.000 1.423 77 H CA -1.378 54.633 56.048 -0.063 0.000 1.386 77 H CB 0.582 30.299 29.762 -0.075 0.000 1.641 77 H HN 0.195 nan 8.280 nan 0.000 0.508 78 P HA -0.199 nan 4.420 nan 0.000 0.222 78 P C 0.498 177.796 177.300 -0.003 0.000 1.142 78 P CA 1.222 64.318 63.100 -0.007 0.000 0.788 78 P CB 0.419 32.105 31.700 -0.022 0.000 0.767 82 D N 3.866 124.235 120.400 -0.051 0.000 2.520 82 D HA 0.047 4.686 4.640 -0.001 0.000 0.243 82 D C 1.044 177.316 176.300 -0.046 0.000 1.160 82 D CA 0.841 54.816 54.000 -0.042 0.000 0.877 82 D CB 1.683 42.461 40.800 -0.037 0.000 1.150 82 D HN 0.806 nan 8.370 nan 0.000 0.494 83 A N 3.316 126.110 122.820 -0.042 0.000 2.225 83 A HA -0.150 4.170 4.320 -0.001 0.000 0.215 83 A C 2.059 179.614 177.584 -0.047 0.000 1.164 83 A CA 1.420 53.429 52.037 -0.047 0.000 0.710 83 A CB -0.302 18.674 19.000 -0.041 0.000 0.780 83 A HN 0.612 nan 8.150 nan 0.000 0.473 84 S N -0.719 114.957 115.700 -0.040 0.000 2.528 84 S HA 0.208 4.678 4.470 -0.001 0.000 0.219 84 S C 0.554 175.131 174.600 -0.039 0.000 0.985 84 S CA -0.232 57.947 58.200 -0.035 0.000 0.914 84 S CB -0.474 62.711 63.200 -0.025 0.000 0.776 84 S HN 0.405 nan 8.310 nan 0.000 0.526 85 I N 4.097 124.639 120.570 -0.047 0.000 2.471 85 I HA 0.262 4.431 4.170 -0.001 0.000 0.286 85 I C -2.227 173.845 176.117 -0.076 0.000 1.079 85 I CA -2.295 58.978 61.300 -0.045 0.000 1.398 85 I CB 0.651 38.624 38.000 -0.045 0.000 1.403 85 I HN 0.087 nan 8.210 nan 0.000 0.530 86 P HA 0.174 nan 4.420 nan 0.000 0.275 86 P C -0.936 176.173 177.300 -0.319 0.000 1.228 86 P CA -0.418 62.550 63.100 -0.220 0.000 0.786 86 P CB 1.148 32.742 31.700 -0.176 0.000 0.927 87 L N 3.728 124.646 121.223 -0.508 0.000 2.341 87 L HA 0.606 4.946 4.340 -0.001 0.000 0.278 87 L C -1.314 175.161 176.870 -0.658 0.000 1.005 87 L CA -0.583 54.020 54.840 -0.396 0.000 0.818 87 L CB 0.598 42.526 42.059 -0.218 0.000 1.259 87 L HN 0.170 nan 8.230 nan 0.000 0.418 88 F N 3.486 123.334 119.950 -0.170 0.000 2.593 88 F HA 0.767 5.293 4.527 -0.001 0.000 0.320 88 F C -0.031 175.846 175.800 0.128 0.000 1.060 88 F CA -0.661 57.316 58.000 -0.038 0.000 0.940 88 F CB 1.788 40.691 39.000 -0.161 0.000 1.268 88 F HN 0.495 nan 8.300 nan 0.000 0.475 89 R N 1.269 122.001 120.500 0.386 0.000 2.837 89 R HA 0.760 5.100 4.340 -0.001 0.000 0.271 89 R C -1.511 174.868 176.300 0.132 0.000 0.993 89 R CA -0.934 55.328 56.100 0.270 0.000 0.931 89 R CB 1.433 31.827 30.300 0.157 0.000 1.206 89 R HN 0.623 nan 8.270 nan 0.000 0.474 97 L N 1.738 122.973 121.223 0.020 0.000 2.012 97 L HA 0.222 4.561 4.340 -0.001 0.000 0.210 97 L C 1.586 178.484 176.870 0.046 0.000 1.073 97 L CA 1.915 56.774 54.840 0.031 0.000 0.748 97 L CB -0.901 41.174 42.059 0.027 0.000 0.891 97 L HN 0.427 nan 8.230 nan 0.000 0.431 101 E N 0.733 120.990 120.200 0.095 0.000 2.058 101 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 101 E C 1.415 178.058 176.600 0.072 0.000 0.997 101 E CA 1.702 58.148 56.400 0.077 0.000 0.801 101 E CB -0.075 29.664 29.700 0.064 0.000 0.746 101 E HN 0.281 nan 8.360 nan 0.000 0.450 102 Y N 0.738 121.025 120.300 -0.020 0.000 2.114 102 Y HA -0.263 4.286 4.550 -0.001 0.000 0.284 102 Y C 2.366 178.217 175.900 -0.082 0.000 1.143 102 Y CA 1.499 59.568 58.100 -0.052 0.000 1.135 102 Y CB -0.130 38.308 38.460 -0.036 0.000 0.980 102 Y HN 0.039 nan 8.280 nan 0.000 0.499 103 A N -0.878 122.081 122.820 0.231 0.000 1.898 103 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 103 A C 2.263 179.862 177.584 0.025 0.000 1.181 103 A CA 1.825 53.936 52.037 0.123 0.000 0.620 103 A CB -1.266 17.794 19.000 0.100 0.000 0.819 103 A HN 0.341 nan 8.150 nan 0.000 0.442 104 V N -0.459 119.473 119.914 0.031 0.000 2.295 104 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 104 V C 2.825 178.840 176.094 -0.132 0.000 1.049 104 V CA 2.314 64.596 62.300 -0.030 0.000 1.024 104 V CB -0.733 31.122 31.823 0.053 0.000 0.648 104 V HN 0.662 nan 8.190 nan 0.000 0.447 105 S N -0.806 114.827 115.700 -0.112 0.000 2.359 105 S HA -0.315 4.154 4.470 -0.001 0.000 0.224 105 S C 2.056 176.521 174.600 -0.225 0.000 1.035 105 S CA 2.313 60.418 58.200 -0.159 0.000 1.018 105 S CB -0.211 62.889 63.200 -0.168 0.000 0.876 105 S HN 0.602 nan 8.310 nan 0.000 0.448 106 Q N 0.468 120.083 119.800 -0.308 0.000 2.137 106 Q HA 0.078 4.417 4.340 -0.001 0.000 0.198 106 Q C 1.979 177.685 176.000 -0.490 0.000 0.960 106 Q CA 1.516 56.992 55.803 -0.545 0.000 0.847 106 Q CB -0.478 27.850 28.738 -0.684 0.000 0.915 106 Q HN 0.435 nan 8.270 nan 0.000 0.448 107 V N 0.397 120.176 119.914 -0.224 0.000 2.358 107 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 107 V C 2.210 178.259 176.094 -0.075 0.000 1.047 107 V CA 1.558 63.831 62.300 -0.046 0.000 1.035 107 V CB -0.531 31.225 31.823 -0.111 0.000 0.658 107 V HN 0.357 nan 8.190 nan 0.000 0.452 108 L N -0.679 120.438 121.223 -0.176 0.000 2.093 108 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 108 L C 2.545 179.251 176.870 -0.275 0.000 1.085 108 L CA 1.963 56.691 54.840 -0.186 0.000 0.755 108 L CB -0.777 41.078 42.059 -0.341 0.000 0.904 108 L HN 0.449 nan 8.230 nan 0.000 0.435 109 H N -0.768 118.065 119.070 -0.394 0.000 2.319 109 H HA -0.246 4.309 4.556 -0.001 0.000 0.299 109 H C 2.037 177.186 175.328 -0.299 0.000 1.092 109 H CA 2.243 58.016 56.048 -0.458 0.000 1.302 109 H CB 0.031 29.583 29.762 -0.351 0.000 1.373 109 H HN 0.235 nan 8.280 nan 0.000 0.497 110 W N -0.166 121.093 121.300 -0.069 0.000 2.381 110 W HA -0.155 4.504 4.660 -0.001 0.000 0.301 110 W C 2.333 178.749 176.519 -0.171 0.000 1.205 110 W CA 0.773 58.043 57.345 -0.125 0.000 1.285 110 W CB -1.412 27.813 29.460 -0.390 0.000 1.133 110 W HN 0.255 nan 8.180 nan 0.000 0.521 111 F N 1.861 121.632 119.950 -0.299 0.000 2.126 111 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 111 F C 2.016 177.583 175.800 -0.388 0.000 1.096 111 F CA 1.644 59.156 58.000 -0.813 0.000 1.255 111 F CB -0.255 38.290 39.000 -0.758 0.000 0.997 111 F HN -0.328 nan 8.300 nan 0.000 0.479 112 R N 1.064 121.230 120.500 -0.558 0.000 2.335 112 R HA 0.136 4.476 4.340 -0.001 0.000 0.223 112 R C 0.259 176.356 176.300 -0.338 0.000 0.940 112 R CA 0.144 55.872 56.100 -0.621 0.000 1.086 112 R CB -0.746 29.054 30.300 -0.833 0.000 1.073 112 R HN 0.409 nan 8.270 nan 0.000 0.504 113 R N -0.431 119.922 120.500 -0.246 0.000 3.641 113 R HA -0.178 4.162 4.340 -0.001 0.000 0.286 113 R C 0.238 176.571 176.300 0.055 0.000 1.153 113 R CA 0.547 56.578 56.100 -0.116 0.000 0.775 113 R CB -2.096 27.970 30.300 -0.390 0.000 1.215 113 R HN 0.086 nan 8.270 nan 0.000 0.474 114 F N 1.504 121.335 119.950 -0.198 0.000 2.269 114 F HA -0.173 4.354 4.527 -0.001 0.000 0.301 114 F C 2.577 178.298 175.800 -0.132 0.000 1.082 114 F CA 1.740 59.575 58.000 -0.275 0.000 1.360 114 F CB -0.563 37.916 39.000 -0.868 0.000 1.041 114 F HN 0.262 nan 8.300 nan 0.000 0.512 115 D N -0.179 120.331 120.400 0.184 0.000 2.097 115 D HA -0.193 4.447 4.640 -0.001 0.000 0.195 115 D C 1.483 177.888 176.300 0.176 0.000 0.989 115 D CA 1.447 55.634 54.000 0.312 0.000 0.827 115 D CB -0.900 40.193 40.800 0.489 0.000 0.966 115 D HN 0.142 nan 8.370 nan 0.000 0.456 116 D N -0.054 120.388 120.400 0.071 0.000 2.117 116 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 116 D C 2.086 178.333 176.300 -0.088 0.000 0.987 116 D CA 0.913 54.870 54.000 -0.071 0.000 0.829 116 D CB -0.615 40.028 40.800 -0.262 0.000 0.961 116 D HN 0.291 nan 8.370 nan 0.000 0.460 117 Y N 1.100 121.412 120.300 0.019 0.000 2.274 117 Y HA -0.107 4.443 4.550 -0.001 0.000 0.290 117 Y C 2.566 178.446 175.900 -0.034 0.000 1.145 117 Y CA 0.723 58.796 58.100 -0.044 0.000 1.203 117 Y CB -0.589 37.814 38.460 -0.096 0.000 0.984 117 Y HN 0.049 nan 8.280 nan 0.000 0.533 118 Q N -0.118 119.769 119.800 0.145 0.000 2.084 118 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 118 Q C 2.366 178.419 176.000 0.089 0.000 0.978 118 Q CA 1.502 57.367 55.803 0.103 0.000 0.844 118 Q CB -0.198 28.618 28.738 0.129 0.000 0.898 118 Q HN 0.471 nan 8.270 nan 0.000 0.426 119 A N 0.406 123.279 122.820 0.089 0.000 1.930 119 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 119 A C 1.987 179.607 177.584 0.060 0.000 1.175 119 A CA 0.857 52.937 52.037 0.071 0.000 0.627 119 A CB -0.517 18.521 19.000 0.065 0.000 0.815 119 A HN 0.427 nan 8.150 nan 0.000 0.443 120 L N -0.579 120.682 121.223 0.064 0.000 2.093 120 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 120 L C 2.604 179.516 176.870 0.071 0.000 1.085 120 L CA 1.785 56.666 54.840 0.068 0.000 0.755 120 L CB -0.312 41.800 42.059 0.089 0.000 0.904 120 L HN 0.502 nan 8.230 nan 0.000 0.435 121 K N 0.249 120.690 120.400 0.068 0.000 2.057 121 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 121 K C 1.774 178.406 176.600 0.052 0.000 1.049 121 K CA 1.589 57.909 56.287 0.054 0.000 0.931 121 K CB 0.000 32.521 32.500 0.035 0.000 0.714 121 K HN 0.252 nan 8.250 nan 0.000 0.440 122 N N 1.089 119.820 118.700 0.052 0.000 2.443 122 N HA -0.125 4.615 4.740 -0.001 0.000 0.184 122 N C 0.818 176.354 175.510 0.044 0.000 1.037 122 N CA 1.018 54.096 53.050 0.046 0.000 0.896 122 N CB 0.114 38.630 38.487 0.048 0.000 0.959 122 N HN 0.447 nan 8.380 nan 0.000 0.442 123 Q N -0.405 119.425 119.800 0.049 0.000 2.247 123 Q HA 0.402 4.741 4.340 -0.001 0.000 0.204 123 Q C 0.058 176.092 176.000 0.056 0.000 0.872 123 Q CA -0.057 55.774 55.803 0.047 0.000 0.951 123 Q CB 0.592 29.357 28.738 0.046 0.000 1.099 123 Q HN 0.244 nan 8.270 nan 0.000 0.501 124 A N 1.144 124.002 122.820 0.063 0.000 2.745 124 A HA -0.186 4.133 4.320 -0.001 0.000 0.296 124 A C -0.335 177.310 177.584 0.102 0.000 1.500 124 A CA 0.526 52.610 52.037 0.077 0.000 0.766 124 A CB -1.685 17.350 19.000 0.059 0.000 1.030 124 A HN 0.328 nan 8.150 nan 0.000 0.489 125 L N -0.066 121.224 121.223 0.113 0.000 2.319 125 L HA 0.626 4.966 4.340 -0.001 0.000 0.281 125 L C -0.184 176.797 176.870 0.186 0.000 1.005 125 L CA -0.869 54.053 54.840 0.137 0.000 0.828 125 L CB 1.089 43.205 42.059 0.094 0.000 1.227 125 L HN 0.460 nan 8.230 nan 0.000 0.415 126 W N 7.498 128.813 121.300 0.024 0.000 2.437 126 W HA 0.356 5.015 4.660 -0.001 0.000 0.312 126 W C -0.803 175.739 176.519 0.038 0.000 1.242 126 W CA -0.530 56.828 57.345 0.021 0.000 1.340 126 W CB 0.794 30.255 29.460 0.001 0.000 1.327 126 W HN 0.678 nan 8.180 nan 0.000 0.476 127 K N 8.341 128.675 120.400 -0.110 0.000 2.790 127 K HA 0.236 4.556 4.320 -0.001 0.000 0.253 127 K C -2.660 173.919 176.600 -0.034 0.000 1.082 127 K CA -1.330 54.948 56.287 -0.014 0.000 1.067 127 K CB 1.303 33.831 32.500 0.048 0.000 1.284 127 K HN 0.099 nan 8.250 nan 0.000 0.529 128 P HA 0.052 nan 4.420 nan 0.000 0.264 128 P C -0.689 176.635 177.300 0.040 0.000 1.193 128 P CA 0.068 63.152 63.100 -0.027 0.000 0.763 128 P CB 0.577 32.236 31.700 -0.070 0.000 0.810 129 L N 5.341 126.610 121.223 0.077 0.000 2.352 129 L HA 0.505 4.845 4.340 -0.001 0.000 0.269 129 L C -1.771 175.027 176.870 -0.120 0.000 1.034 129 L CA -2.278 52.507 54.840 -0.092 0.000 0.806 129 L CB 0.259 42.139 42.059 -0.299 0.000 1.244 129 L HN 0.244 nan 8.230 nan 0.000 0.447 130 P HA 0.008 nan 4.420 nan 0.000 0.267 130 P C -0.757 176.383 177.300 -0.267 0.000 1.200 130 P CA -0.169 62.848 63.100 -0.139 0.000 0.772 130 P CB 0.426 32.072 31.700 -0.090 0.000 0.855 131 E N 2.401 122.482 120.200 -0.199 0.000 2.313 131 E HA 0.095 4.445 4.350 -0.001 0.000 0.272 131 E C -1.007 175.484 176.600 -0.181 0.000 1.038 131 E CA -0.371 55.868 56.400 -0.269 0.000 0.863 131 E CB 0.384 29.988 29.700 -0.160 0.000 1.060 131 E HN 0.268 nan 8.360 nan 0.000 0.402 132 Y N 1.157 121.338 120.300 -0.198 0.000 2.310 132 Y HA 0.134 4.683 4.550 -0.001 0.000 0.326 132 Y C 0.915 176.900 175.900 0.142 0.000 1.151 132 Y CA -0.708 57.380 58.100 -0.020 0.000 1.195 132 Y CB 1.208 39.668 38.460 -0.000 0.000 1.210 132 Y HN 0.359 nan 8.280 nan 0.000 0.483 133 T N -0.552 114.260 114.554 0.429 0.000 2.904 133 T HA 0.311 4.661 4.350 -0.001 0.000 0.290 133 T C 1.176 176.189 174.700 0.522 0.000 1.018 133 T CA -0.780 61.551 62.100 0.385 0.000 1.075 133 T CB 1.083 70.101 68.868 0.251 0.000 0.986 133 T HN 0.694 nan 8.240 nan 0.000 0.523 134 R N 0.597 121.332 120.500 0.391 0.000 2.096 134 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 134 R C 2.316 178.781 176.300 0.275 0.000 1.127 134 R CA 1.612 57.865 56.100 0.254 0.000 0.968 134 R CB -0.246 30.073 30.300 0.033 0.000 0.861 134 R HN 0.752 nan 8.270 nan 0.000 0.440 135 E N 0.600 120.925 120.200 0.210 0.000 2.058 135 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 135 E C 1.613 178.311 176.600 0.163 0.000 0.997 135 E CA 1.779 58.274 56.400 0.159 0.000 0.801 135 E CB -0.109 29.663 29.700 0.120 0.000 0.746 135 E HN 0.552 nan 8.360 nan 0.000 0.450 136 E N -0.360 119.961 120.200 0.202 0.000 2.511 136 E HA -0.091 4.258 4.350 -0.001 0.000 0.196 136 E C 0.098 176.791 176.600 0.155 0.000 1.066 136 E CA 0.109 56.597 56.400 0.146 0.000 0.871 136 E CB -0.076 29.713 29.700 0.149 0.000 0.863 136 E HN 0.207 nan 8.360 nan 0.000 0.520 137 F N 2.939 122.943 119.950 0.090 0.000 2.550 137 F HA 0.192 4.718 4.527 -0.001 0.000 0.312 137 F C -0.155 175.643 175.800 -0.004 0.000 1.256 137 F CA -0.841 57.182 58.000 0.039 0.000 1.182 137 F CB 0.572 39.660 39.000 0.147 0.000 1.383 137 F HN -0.040 nan 8.300 nan 0.000 0.541 138 S N 0.551 116.199 115.700 -0.087 0.000 2.548 138 S HA 0.580 5.049 4.470 -0.001 0.000 0.277 138 S C -0.350 174.140 174.600 -0.182 0.000 1.315 138 S CA -0.732 57.427 58.200 -0.068 0.000 1.050 138 S CB 1.627 64.776 63.200 -0.084 0.000 0.918 138 S HN 0.077 nan 8.310 nan 0.000 0.497 139 V N 2.416 122.285 119.914 -0.075 0.000 2.435 139 V HA 0.740 4.859 4.120 -0.001 0.000 0.290 139 V C 0.746 176.830 176.094 -0.018 0.000 1.030 139 V CA -0.371 61.885 62.300 -0.073 0.000 0.881 139 V CB 1.470 33.293 31.823 0.001 0.000 0.983 139 V HN 1.132 nan 8.190 nan 0.000 0.445 140 G N 4.757 113.531 108.800 -0.043 0.000 2.574 140 G HA2 0.721 4.681 3.960 -0.001 0.000 0.306 140 G HA3 0.721 4.681 3.960 -0.001 0.000 0.306 140 G C -0.848 174.244 174.900 0.321 0.000 1.334 140 G CA -0.355 44.782 45.100 0.062 0.000 0.954 140 G HN 0.556 nan 8.290 nan 0.000 0.500 144 A N 0.276 123.133 122.820 0.060 0.000 2.239 144 A HA 1.115 5.434 4.320 -0.001 0.000 0.303 144 A C 0.943 178.679 177.584 0.253 0.000 1.114 144 A CA 0.369 52.521 52.037 0.191 0.000 0.871 144 A CB 0.952 19.959 19.000 0.010 0.000 1.201 144 A HN 2.827 nan 8.150 nan 0.000 0.506 145 G N -2.839 106.141 108.800 0.300 0.000 2.570 145 G HA2 0.236 4.195 3.960 -0.001 0.000 0.686 145 G HA3 0.236 4.195 3.960 -0.001 0.000 0.686 145 G C 0.482 175.446 174.900 0.107 0.000 1.257 145 G CA 0.196 45.395 45.100 0.165 0.000 0.846 145 G HN 2.043 nan 8.290 nan 0.000 0.627 146 V N -0.664 119.266 119.914 0.026 0.000 2.332 146 V HA -0.113 4.007 4.120 -0.001 0.000 0.248 146 V C 2.811 178.847 176.094 -0.097 0.000 1.055 146 V CA 2.460 64.723 62.300 -0.060 0.000 1.038 146 V CB -1.112 30.691 31.823 -0.035 0.000 0.651 146 V HN 0.764 nan 8.190 nan 0.000 0.450 147 L N 1.270 122.475 121.223 -0.029 0.000 1.989 147 L HA -0.055 4.284 4.340 -0.001 0.000 0.211 147 L C 2.979 179.821 176.870 -0.046 0.000 1.071 147 L CA 2.073 56.898 54.840 -0.024 0.000 0.749 147 L CB -1.532 40.536 42.059 0.014 0.000 0.890 147 L HN 0.504 nan 8.230 nan 0.000 0.431 148 G N -0.462 108.344 108.800 0.009 0.000 2.440 148 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.218 148 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.218 148 G C 1.752 176.440 174.900 -0.355 0.000 1.154 148 G CA 0.926 46.063 45.100 0.063 0.000 0.767 148 G HN 0.493 nan 8.290 nan 0.000 0.552 149 A N 0.613 122.945 122.820 -0.814 0.000 1.898 149 A HA 0.035 4.354 4.320 -0.001 0.000 0.216 149 A C 2.396 179.596 177.584 -0.641 0.000 1.181 149 A CA 1.822 52.987 52.037 -1.453 0.000 0.620 149 A CB -0.244 17.972 19.000 -1.307 0.000 0.819 149 A HN 0.247 nan 8.150 nan 0.000 0.442 150 K N -0.208 119.986 120.400 -0.344 0.000 2.002 150 K HA -0.070 4.249 4.320 -0.001 0.000 0.209 150 K C 2.023 178.565 176.600 -0.096 0.000 1.048 150 K CA 1.385 57.569 56.287 -0.172 0.000 0.930 150 K CB -0.946 31.496 32.500 -0.097 0.000 0.714 150 K HN 0.327 nan 8.250 nan 0.000 0.438 151 V N 1.868 121.743 119.914 -0.066 0.000 2.332 151 V HA -0.272 3.848 4.120 -0.001 0.000 0.248 151 V C 2.543 178.668 176.094 0.052 0.000 1.055 151 V CA 2.045 64.356 62.300 0.020 0.000 1.038 151 V CB -0.828 31.023 31.823 0.046 0.000 0.651 151 V HN 0.330 nan 8.190 nan 0.000 0.450 152 A N -0.676 122.153 122.820 0.016 0.000 1.877 152 A HA -0.281 4.038 4.320 -0.001 0.000 0.216 152 A C 2.301 179.935 177.584 0.083 0.000 1.186 152 A CA 2.000 54.102 52.037 0.109 0.000 0.620 152 A CB -0.568 18.554 19.000 0.204 0.000 0.822 152 A HN 0.606 nan 8.150 nan 0.000 0.443 153 E N 0.269 120.458 120.200 -0.017 0.000 2.070 153 E HA -0.221 4.128 4.350 -0.001 0.000 0.197 153 E C 2.254 178.889 176.600 0.059 0.000 1.004 153 E CA 1.876 58.277 56.400 0.001 0.000 0.805 153 E CB -0.142 29.522 29.700 -0.060 0.000 0.744 153 E HN 0.739 nan 8.360 nan 0.000 0.451 154 S N -0.052 115.697 115.700 0.082 0.000 2.423 154 S HA -0.080 4.389 4.470 -0.001 0.000 0.231 154 S C 2.031 176.807 174.600 0.294 0.000 1.014 154 S CA 0.659 58.951 58.200 0.154 0.000 0.965 154 S CB -0.287 63.004 63.200 0.153 0.000 0.785 154 S HN 0.283 nan 8.310 nan 0.000 0.495 155 L N 0.597 121.989 121.223 0.281 0.000 2.209 155 L HA 0.071 4.411 4.340 -0.001 0.000 0.207 155 L C 2.980 180.091 176.870 0.402 0.000 1.094 155 L CA 0.784 55.873 54.840 0.415 0.000 0.790 155 L CB -0.487 41.764 42.059 0.320 0.000 0.932 155 L HN 0.342 nan 8.230 nan 0.000 0.447 156 Q N 0.194 120.140 119.800 0.245 0.000 2.124 156 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 156 Q C 2.433 178.479 176.000 0.076 0.000 0.977 156 Q CA 1.474 57.375 55.803 0.164 0.000 0.850 156 Q CB -0.286 28.524 28.738 0.121 0.000 0.901 156 Q HN 0.542 nan 8.270 nan 0.000 0.429 157 A N 0.093 122.939 122.820 0.044 0.000 2.024 157 A HA -0.176 4.144 4.320 -0.001 0.000 0.220 157 A C 1.154 178.569 177.584 -0.281 0.000 1.164 157 A CA 1.031 52.995 52.037 -0.123 0.000 0.643 157 A CB -0.786 18.116 19.000 -0.163 0.000 0.806 157 A HN 0.529 nan 8.150 nan 0.000 0.451 158 W N -1.203 120.040 121.300 -0.095 0.000 3.256 158 W HA 0.379 5.038 4.660 -0.001 0.000 0.269 158 W C 1.566 177.776 176.519 -0.515 0.000 1.310 158 W CA 0.733 57.918 57.345 -0.266 0.000 1.673 158 W CB 0.054 29.369 29.460 -0.241 0.000 1.115 158 W HN 0.550 nan 8.180 nan 0.000 0.686 159 G N -0.479 108.209 108.800 -0.186 0.000 2.136 159 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.242 159 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.242 159 G C -0.157 174.593 174.900 -0.250 0.000 0.989 159 G CA -0.615 44.361 45.100 -0.208 0.000 0.682 159 G HN 0.067 nan 8.290 nan 0.000 0.522 160 F N 1.396 121.384 119.950 0.063 0.000 2.399 160 F HA 0.485 5.011 4.527 -0.001 0.000 0.342 160 F C -1.346 174.490 175.800 0.061 0.000 1.106 160 F CA -2.581 55.442 58.000 0.038 0.000 1.196 160 F CB 0.691 39.718 39.000 0.044 0.000 1.163 160 F HN -0.126 nan 8.300 nan 0.000 0.547 161 P HA 0.181 nan 4.420 nan 0.000 0.267 161 P C -0.867 176.536 177.300 0.172 0.000 1.205 161 P CA 0.081 63.280 63.100 0.165 0.000 0.765 161 P CB 0.643 32.417 31.700 0.123 0.000 0.828 162 L N 4.739 126.068 121.223 0.176 0.000 2.365 162 L HA 0.541 4.881 4.340 -0.001 0.000 0.273 162 L C 0.571 177.575 176.870 0.224 0.000 1.000 162 L CA -0.291 54.668 54.840 0.198 0.000 0.819 162 L CB 1.816 44.016 42.059 0.234 0.000 1.284 162 L HN 0.288 nan 8.230 nan 0.000 0.418 163 R N 1.658 122.309 120.500 0.251 0.000 2.771 163 R HA 0.806 5.145 4.340 -0.001 0.000 0.274 163 R C -1.418 175.157 176.300 0.459 0.000 0.987 163 R CA -0.745 55.576 56.100 0.369 0.000 0.908 163 R CB 2.027 32.517 30.300 0.317 0.000 1.213 163 R HN 0.785 nan 8.270 nan 0.000 0.468 164 C N -1.104 118.437 119.300 0.402 0.000 2.802 164 C HA 0.813 5.273 4.460 -0.001 0.000 0.307 164 C C -1.345 173.635 174.990 -0.018 0.000 1.222 164 C CA -1.073 58.050 59.018 0.176 0.000 1.580 164 C CB 0.972 28.599 27.740 -0.190 0.000 2.119 164 C HN 1.012 nan 8.230 nan 0.000 0.479 165 W N 2.555 123.529 121.300 -0.544 0.000 2.839 165 W HA 0.706 5.365 4.660 -0.001 0.000 0.334 165 W C -0.429 175.833 176.519 -0.429 0.000 1.064 165 W CA 0.228 57.161 57.345 -0.686 0.000 1.236 165 W CB 2.172 30.745 29.460 -1.477 0.000 1.405 165 W HN 1.225 nan 8.180 nan 0.000 0.478 166 S N 4.332 119.279 115.700 -1.256 0.000 2.656 166 S HA 0.476 4.945 4.470 -0.001 0.000 0.273 166 S C 0.517 174.303 174.600 -1.357 0.000 1.168 166 S CA -1.024 56.495 58.200 -1.135 0.000 0.817 166 S CB 1.972 64.823 63.200 -0.583 0.000 1.146 166 S HN 0.665 nan 8.310 nan 0.000 0.475 167 R N 0.382 120.355 120.500 -0.879 0.000 2.153 167 R HA 0.168 4.507 4.340 -0.001 0.000 0.218 167 R C 0.058 176.127 176.300 -0.385 0.000 1.072 167 R CA 0.521 56.282 56.100 -0.566 0.000 0.990 167 R CB -0.816 29.296 30.300 -0.312 0.000 0.889 167 R HN 0.476 nan 8.270 nan 0.000 0.452 168 S N 1.311 116.803 115.700 -0.347 0.000 2.525 168 S HA 0.325 4.794 4.470 -0.001 0.000 0.290 168 S C -0.252 174.184 174.600 -0.273 0.000 1.152 168 S CA -0.799 57.254 58.200 -0.245 0.000 1.072 168 S CB 2.408 65.503 63.200 -0.175 0.000 1.027 168 S HN 0.217 nan 8.310 nan 0.000 0.500 169 R N 1.428 121.799 120.500 -0.215 0.000 2.590 169 R HA 0.316 4.656 4.340 -0.001 0.000 0.274 169 R C -0.483 175.690 176.300 -0.212 0.000 1.061 169 R CA 0.159 56.130 56.100 -0.215 0.000 1.081 169 R CB 0.348 30.553 30.300 -0.159 0.000 0.984 169 R HN 0.451 nan 8.270 nan 0.000 0.448 170 K N 0.321 120.561 120.400 -0.266 0.000 2.466 170 K HA 0.332 4.651 4.320 -0.001 0.000 0.260 170 K C -1.665 174.783 176.600 -0.252 0.000 1.011 170 K CA -0.586 55.518 56.287 -0.304 0.000 0.871 170 K CB 2.286 34.427 32.500 -0.599 0.000 1.404 170 K HN 0.389 nan 8.250 nan 0.000 0.450 171 S N 1.846 117.449 115.700 -0.161 0.000 2.440 171 S HA 0.363 4.832 4.470 -0.001 0.000 0.142 171 S C -1.630 173.068 174.600 0.165 0.000 1.578 171 S CA -0.713 57.467 58.200 -0.033 0.000 1.260 171 S CB -0.025 63.177 63.200 0.003 0.000 1.407 171 S HN 0.411 nan 8.310 nan 0.000 0.392 172 W N 3.205 124.513 121.300 0.013 0.000 2.316 172 W HA 0.393 5.052 4.660 -0.001 0.000 0.311 172 W C -2.631 173.906 176.519 0.029 0.000 1.217 172 W CA -3.040 54.320 57.345 0.024 0.000 1.199 172 W CB -0.602 28.880 29.460 0.037 0.000 1.202 172 W HN 0.349 nan 8.180 nan 0.000 0.528 173 P HA 0.118 nan 4.420 nan 0.000 0.261 173 P C 0.794 178.182 177.300 0.147 0.000 1.183 173 P CA 1.222 64.409 63.100 0.144 0.000 0.761 173 P CB 0.278 32.032 31.700 0.091 0.000 0.785 174 G N 1.548 110.419 108.800 0.119 0.000 2.221 174 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.265 174 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.265 174 G C -0.167 174.824 174.900 0.152 0.000 1.041 174 G CA -0.101 45.067 45.100 0.113 0.000 0.807 174 G HN 0.533 nan 8.290 nan 0.000 0.502 175 V N -0.226 119.792 119.914 0.173 0.000 2.623 175 V HA 0.372 4.492 4.120 -0.001 0.000 0.304 175 V C 0.063 176.244 176.094 0.146 0.000 1.054 175 V CA -1.224 61.200 62.300 0.207 0.000 0.882 175 V CB 1.957 33.974 31.823 0.323 0.000 1.002 175 V HN 0.371 nan 8.190 nan 0.000 0.424 176 E N 2.096 122.399 120.200 0.171 0.000 2.217 176 E HA 0.262 4.612 4.350 -0.001 0.000 0.279 176 E C -0.107 176.571 176.600 0.130 0.000 1.068 176 E CA -0.014 56.458 56.400 0.120 0.000 0.882 176 E CB 1.367 31.187 29.700 0.200 0.000 1.039 176 E HN 0.583 nan 8.360 nan 0.000 0.418 177 S N 3.959 119.612 115.700 -0.079 0.000 2.452 177 S HA 0.276 4.745 4.470 -0.001 0.000 0.284 177 S C -1.157 173.312 174.600 -0.219 0.000 1.171 177 S CA -0.525 57.597 58.200 -0.129 0.000 1.064 177 S CB 0.150 63.209 63.200 -0.235 0.000 0.967 177 S HN 0.303 nan 8.310 nan 0.000 0.484 178 Y N 2.954 123.202 120.300 -0.087 0.000 2.377 178 Y HA 0.622 5.171 4.550 -0.001 0.000 0.339 178 Y C -0.072 175.686 175.900 -0.237 0.000 1.011 178 Y CA -0.866 57.225 58.100 -0.016 0.000 1.093 178 Y CB 1.884 40.477 38.460 0.222 0.000 1.201 178 Y HN 0.373 nan 8.280 nan 0.000 0.455 179 V N 2.376 122.250 119.914 -0.067 0.000 2.577 179 V HA 0.844 4.963 4.120 -0.001 0.000 0.303 179 V C 0.109 176.135 176.094 -0.113 0.000 1.042 179 V CA -0.627 61.504 62.300 -0.283 0.000 0.872 179 V CB 1.236 32.924 31.823 -0.224 0.000 0.998 179 V HN 1.054 nan 8.190 nan 0.000 0.423 180 G N 4.378 113.034 108.800 -0.240 0.000 2.787 180 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.685 180 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.685 180 G C 0.256 175.428 174.900 0.453 0.000 1.437 180 G CA -0.333 44.800 45.100 0.055 0.000 0.872 180 G HN 0.626 nan 8.290 nan 0.000 0.566 181 R N 0.746 121.469 120.500 0.371 0.000 2.249 181 R HA -0.078 4.261 4.340 -0.001 0.000 0.230 181 R C 2.318 178.718 176.300 0.167 0.000 1.121 181 R CA 2.003 58.266 56.100 0.271 0.000 0.997 181 R CB -0.443 29.947 30.300 0.149 0.000 0.867 181 R HN 0.786 nan 8.270 nan 0.000 0.465 182 E N 0.396 120.691 120.200 0.158 0.000 2.150 182 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 182 E C 0.999 177.684 176.600 0.142 0.000 0.985 182 E CA 1.024 57.490 56.400 0.111 0.000 0.814 182 E CB -0.002 29.745 29.700 0.078 0.000 0.752 182 E HN 0.469 nan 8.360 nan 0.000 0.466 183 E N -0.273 120.068 120.200 0.236 0.000 2.501 183 E HA 0.085 4.434 4.350 -0.001 0.000 0.201 183 E C 1.178 177.964 176.600 0.310 0.000 1.016 183 E CA -0.209 56.371 56.400 0.301 0.000 0.920 183 E CB 0.278 30.191 29.700 0.355 0.000 1.023 183 E HN 0.059 nan 8.360 nan 0.000 0.474 184 L N 1.561 122.877 121.223 0.155 0.000 2.017 184 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 184 L C 2.355 179.167 176.870 -0.097 0.000 1.073 184 L CA 1.917 56.620 54.840 -0.228 0.000 0.745 184 L CB -0.260 41.506 42.059 -0.489 0.000 0.894 184 L HN -0.019 nan 8.230 nan 0.000 0.432 185 R N -0.542 119.931 120.500 -0.045 0.000 2.070 185 R HA -0.158 4.182 4.340 -0.001 0.000 0.233 185 R C 2.225 178.502 176.300 -0.038 0.000 1.137 185 R CA 1.584 57.653 56.100 -0.052 0.000 0.945 185 R CB -0.556 29.723 30.300 -0.036 0.000 0.845 185 R HN 0.472 nan 8.270 nan 0.000 0.430 186 A N 0.545 123.387 122.820 0.036 0.000 1.917 186 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 186 A C 2.071 179.591 177.584 -0.108 0.000 1.182 186 A CA 1.720 53.792 52.037 0.058 0.000 0.633 186 A CB -0.974 18.168 19.000 0.237 0.000 0.819 186 A HN 0.616 nan 8.150 nan 0.000 0.448 187 F N 0.481 120.181 119.950 -0.416 0.000 2.102 187 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 187 F C 1.862 177.401 175.800 -0.436 0.000 1.105 187 F CA 1.902 59.438 58.000 -0.774 0.000 1.239 187 F CB -0.302 38.300 39.000 -0.663 0.000 0.991 187 F HN 0.146 nan 8.300 nan 0.000 0.474 188 L N 0.408 121.399 121.223 -0.387 0.000 2.056 188 L HA -0.216 4.123 4.340 -0.001 0.000 0.207 188 L C 2.113 178.763 176.870 -0.366 0.000 1.078 188 L CA 1.816 56.401 54.840 -0.425 0.000 0.749 188 L CB -1.061 40.870 42.059 -0.214 0.000 0.901 188 L HN 0.218 nan 8.230 nan 0.000 0.433 189 N N -0.350 118.197 118.700 -0.256 0.000 2.192 189 N HA -0.229 4.510 4.740 -0.001 0.000 0.188 189 N C 1.375 176.755 175.510 -0.217 0.000 1.013 189 N CA 0.975 53.908 53.050 -0.195 0.000 0.863 189 N CB -0.032 38.382 38.487 -0.122 0.000 0.990 189 N HN 0.472 nan 8.380 nan 0.000 0.430 190 Q N -0.286 119.348 119.800 -0.276 0.000 2.280 190 Q HA 0.121 4.460 4.340 -0.001 0.000 0.201 190 Q C -0.491 175.324 176.000 -0.309 0.000 0.890 190 Q CA 0.256 55.916 55.803 -0.239 0.000 0.947 190 Q CB 0.987 29.616 28.738 -0.181 0.000 1.081 190 Q HN 0.087 nan 8.270 nan 0.000 0.502 191 T N 0.254 114.557 114.554 -0.419 0.000 2.756 191 T HA 0.218 4.568 4.350 -0.001 0.000 0.290 191 T C 0.471 174.947 174.700 -0.372 0.000 0.985 191 T CA -0.431 61.398 62.100 -0.451 0.000 0.955 191 T CB 1.531 69.979 68.868 -0.699 0.000 0.930 191 T HN 0.057 nan 8.240 nan 0.000 0.451 192 R N 3.310 123.591 120.500 -0.365 0.000 2.075 192 R HA 0.129 4.468 4.340 -0.001 0.000 0.226 192 R C 0.269 176.321 176.300 -0.413 0.000 1.114 192 R CA 0.979 56.824 56.100 -0.425 0.000 0.972 192 R CB 0.012 29.971 30.300 -0.568 0.000 0.869 192 R HN 0.475 nan 8.270 nan 0.000 0.437 193 V N 2.346 122.015 119.914 -0.408 0.000 2.350 193 V HA 0.329 4.448 4.120 -0.001 0.000 0.285 193 V C -0.985 175.011 176.094 -0.163 0.000 1.014 193 V CA -1.011 61.124 62.300 -0.275 0.000 0.831 193 V CB 1.292 32.942 31.823 -0.288 0.000 1.000 193 V HN 0.103 nan 8.190 nan 0.000 0.433 194 L N 7.398 128.548 121.223 -0.121 0.000 2.257 194 L HA 0.604 4.944 4.340 -0.001 0.000 0.290 194 L C -0.429 176.460 176.870 0.032 0.000 1.044 194 L CA 0.362 55.169 54.840 -0.054 0.000 0.810 194 L CB 0.720 42.729 42.059 -0.083 0.000 1.193 194 L HN 0.517 nan 8.230 nan 0.000 0.425 195 I N 4.805 125.425 120.570 0.084 0.000 2.362 195 I HA 0.309 4.478 4.170 -0.001 0.000 0.289 195 I C -0.376 175.796 176.117 0.093 0.000 0.994 195 I CA -0.663 60.695 61.300 0.097 0.000 1.158 195 I CB 1.510 39.577 38.000 0.111 0.000 1.315 195 I HN 0.575 nan 8.210 nan 0.000 0.451 196 N N 7.451 126.181 118.700 0.050 0.000 2.439 196 N HA 0.357 5.096 4.740 -0.001 0.000 0.249 196 N C -0.451 175.079 175.510 0.033 0.000 1.003 196 N CA -0.087 52.980 53.050 0.029 0.000 0.942 196 N CB 0.827 39.312 38.487 -0.004 0.000 1.115 196 N HN 0.605 nan 8.380 nan 0.000 0.505 197 L N 3.533 124.790 121.223 0.057 0.000 3.202 197 L HA 0.340 4.679 4.340 -0.001 0.000 0.278 197 L C -0.145 176.772 176.870 0.077 0.000 1.268 197 L CA -0.293 54.587 54.840 0.067 0.000 1.034 197 L CB 0.260 42.369 42.059 0.084 0.000 1.407 197 L HN 0.405 nan 8.230 nan 0.000 0.581 198 L N 2.375 123.621 121.223 0.039 0.000 2.534 198 L HA 0.104 4.443 4.340 -0.001 0.000 0.271 198 L C -1.871 175.086 176.870 0.145 0.000 1.178 198 L CA -1.441 53.416 54.840 0.029 0.000 0.907 198 L CB -0.043 41.910 42.059 -0.177 0.000 1.164 198 L HN -0.101 nan 8.230 nan 0.000 0.482 199 P HA 0.042 nan 4.420 nan 0.000 0.270 199 P C -0.566 176.840 177.300 0.177 0.000 1.223 199 P CA -0.325 62.853 63.100 0.130 0.000 0.785 199 P CB 0.522 32.272 31.700 0.083 0.000 0.923 200 N N 0.295 119.101 118.700 0.177 0.000 2.381 200 N HA 0.447 5.187 4.740 -0.001 0.000 0.254 200 N C -0.624 174.970 175.510 0.140 0.000 1.264 200 N CA 0.251 53.434 53.050 0.222 0.000 0.942 200 N CB 0.340 38.873 38.487 0.078 0.000 1.190 200 N HN 0.554 nan 8.380 nan 0.000 0.495 201 T N -2.693 111.948 114.554 0.144 0.000 2.830 201 T HA 0.551 4.900 4.350 -0.001 0.000 0.322 201 T C 0.401 175.149 174.700 0.079 0.000 1.501 201 T CA -0.207 61.943 62.100 0.084 0.000 1.036 201 T CB 0.360 69.268 68.868 0.066 0.000 1.379 201 T HN 0.401 nan 8.240 nan 0.000 0.493 202 A N 0.801 123.650 122.820 0.047 0.000 1.972 202 A HA -0.001 4.319 4.320 -0.001 0.000 0.219 202 A C 1.927 179.540 177.584 0.049 0.000 1.169 202 A CA 1.727 53.787 52.037 0.038 0.000 0.635 202 A CB -0.899 18.113 19.000 0.020 0.000 0.810 202 A HN 0.878 nan 8.150 nan 0.000 0.446 203 Q N -0.459 119.374 119.800 0.054 0.000 2.415 203 Q HA 0.020 4.359 4.340 -0.001 0.000 0.206 203 Q C 1.143 177.193 176.000 0.084 0.000 0.946 203 Q CA 1.115 56.955 55.803 0.061 0.000 0.951 203 Q CB -0.072 28.700 28.738 0.056 0.000 1.026 203 Q HN 0.790 nan 8.270 nan 0.000 0.510 204 T N -4.782 109.836 114.554 0.107 0.000 3.091 204 T HA 0.234 4.583 4.350 -0.001 0.000 0.277 204 T C 0.363 175.178 174.700 0.191 0.000 0.996 204 T CA -0.410 61.761 62.100 0.119 0.000 0.897 204 T CB 0.179 69.091 68.868 0.073 0.000 1.109 204 T HN -0.118 nan 8.240 nan 0.000 0.534 205 V N 2.482 122.483 119.914 0.144 0.000 2.540 205 V HA 0.436 4.555 4.120 -0.001 0.000 0.297 205 V C 1.732 177.875 176.094 0.081 0.000 1.024 205 V CA 1.140 63.508 62.300 0.114 0.000 1.105 205 V CB -0.223 31.632 31.823 0.053 0.000 0.938 205 V HN 0.883 nan 8.190 nan 0.000 0.482 206 G N 4.287 113.136 108.800 0.081 0.000 2.203 206 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.263 206 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.263 206 G C 0.821 175.735 174.900 0.023 0.000 1.012 206 G CA 0.664 45.790 45.100 0.043 0.000 0.749 206 G HN 0.816 nan 8.290 nan 0.000 0.512 207 I N -0.331 120.258 120.570 0.032 0.000 2.361 207 I HA 0.045 4.215 4.170 -0.001 0.000 0.251 207 I C 1.389 177.468 176.117 -0.064 0.000 1.133 207 I CA 0.936 62.217 61.300 -0.031 0.000 1.413 207 I CB 0.044 38.005 38.000 -0.065 0.000 1.073 207 I HN 0.300 nan 8.210 nan 0.000 0.424 208 I N 3.144 123.690 120.570 -0.040 0.000 2.243 208 I HA 0.051 4.220 4.170 -0.001 0.000 0.297 208 I C -0.398 175.693 176.117 -0.045 0.000 1.161 208 I CA -0.367 60.900 61.300 -0.056 0.000 1.298 208 I CB -0.661 37.311 38.000 -0.046 0.000 1.475 208 I HN 0.394 nan 8.210 nan 0.000 0.561 209 N N 2.132 120.799 118.700 -0.055 0.000 3.091 209 N HA 0.270 5.010 4.740 -0.001 0.000 0.329 209 N C 0.758 176.231 175.510 -0.061 0.000 1.430 209 N CA -0.564 52.458 53.050 -0.047 0.000 0.755 209 N CB 0.334 38.800 38.487 -0.035 0.000 1.626 209 N HN 0.149 nan 8.380 nan 0.000 0.614 210 S N -1.287 114.382 115.700 -0.053 0.000 2.382 210 S HA -0.206 4.263 4.470 -0.001 0.000 0.228 210 S C 1.411 175.972 174.600 -0.065 0.000 1.027 210 S CA 1.319 59.484 58.200 -0.058 0.000 0.991 210 S CB -0.671 62.501 63.200 -0.046 0.000 0.823 210 S HN 0.721 nan 8.310 nan 0.000 0.469 211 E N 1.020 121.183 120.200 -0.061 0.000 2.118 211 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 211 E C 2.011 178.559 176.600 -0.088 0.000 0.992 211 E CA 1.234 57.594 56.400 -0.067 0.000 0.804 211 E CB -0.213 29.451 29.700 -0.059 0.000 0.741 211 E HN 0.668 nan 8.360 nan 0.000 0.458 212 L N 0.120 121.283 121.223 -0.100 0.000 2.068 212 L HA -0.054 4.285 4.340 -0.001 0.000 0.204 212 L C 2.229 179.023 176.870 -0.126 0.000 1.076 212 L CA 0.710 55.474 54.840 -0.127 0.000 0.753 212 L CB -0.066 41.909 42.059 -0.141 0.000 0.910 212 L HN 0.190 nan 8.230 nan 0.000 0.439 213 L N -0.048 121.108 121.223 -0.113 0.000 2.083 213 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 213 L C 2.068 178.864 176.870 -0.122 0.000 1.083 213 L CA 1.083 55.850 54.840 -0.122 0.000 0.752 213 L CB -0.810 41.183 42.059 -0.110 0.000 0.899 213 L HN 0.296 nan 8.230 nan 0.000 0.433 214 D N -0.394 119.944 120.400 -0.103 0.000 2.221 214 D HA -0.176 4.464 4.640 -0.001 0.000 0.204 214 D C 2.211 178.448 176.300 -0.106 0.000 0.982 214 D CA 0.921 54.863 54.000 -0.096 0.000 0.857 214 D CB -0.064 40.690 40.800 -0.077 0.000 0.934 214 D HN 0.317 nan 8.370 nan 0.000 0.475 215 Q N -0.301 119.428 119.800 -0.118 0.000 2.424 215 Q HA 0.135 4.475 4.340 -0.001 0.000 0.204 215 Q C 0.796 176.701 176.000 -0.158 0.000 0.933 215 Q CA -0.005 55.722 55.803 -0.127 0.000 0.929 215 Q CB 0.476 29.138 28.738 -0.126 0.000 1.037 215 Q HN 0.357 nan 8.270 nan 0.000 0.511 216 L N 3.256 124.375 121.223 -0.175 0.000 2.452 216 L HA 0.151 4.491 4.340 -0.001 0.000 0.267 216 L C -1.918 174.837 176.870 -0.193 0.000 1.188 216 L CA -1.628 53.085 54.840 -0.211 0.000 0.821 216 L CB 0.140 42.063 42.059 -0.226 0.000 1.102 216 L HN -0.060 nan 8.230 nan 0.000 0.470 217 P HA 0.071 nan 4.420 nan 0.000 0.275 217 P C -1.154 176.025 177.300 -0.201 0.000 1.228 217 P CA -0.562 62.429 63.100 -0.182 0.000 0.786 217 P CB 0.581 32.170 31.700 -0.185 0.000 0.927 218 D N 0.922 121.222 120.400 -0.168 0.000 2.443 218 D HA 0.202 4.841 4.640 -0.001 0.000 0.234 218 D C 1.579 177.741 176.300 -0.231 0.000 1.172 218 D CA 1.552 55.446 54.000 -0.178 0.000 0.878 218 D CB -0.344 40.379 40.800 -0.128 0.000 1.204 218 D HN 0.711 nan 8.370 nan 0.000 0.453 219 G N -0.317 108.314 108.800 -0.281 0.000 2.147 219 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.244 219 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.244 219 G C 0.442 174.952 174.900 -0.650 0.000 1.005 219 G CA 0.403 45.271 45.100 -0.386 0.000 0.713 219 G HN 0.792 nan 8.290 nan 0.000 0.515 220 A N -0.942 121.516 122.820 -0.605 0.000 2.246 220 A HA 0.902 5.222 4.320 -0.001 0.000 0.291 220 A C -0.245 176.754 177.584 -0.975 0.000 1.103 220 A CA -0.350 51.291 52.037 -0.659 0.000 0.844 220 A CB 0.755 19.509 19.000 -0.410 0.000 1.136 220 A HN 0.870 nan 8.150 nan 0.000 0.500 221 Y N -1.945 118.020 120.300 -0.558 0.000 2.545 221 Y HA 0.547 5.096 4.550 -0.001 0.000 0.348 221 Y C -0.333 175.288 175.900 -0.465 0.000 1.002 221 Y CA -0.922 56.746 58.100 -0.719 0.000 1.039 221 Y CB 2.259 39.862 38.460 -1.429 0.000 1.271 221 Y HN 0.350 nan 8.280 nan 0.000 0.467 222 V N 3.601 123.415 119.914 -0.166 0.000 2.487 222 V HA 0.418 4.538 4.120 -0.001 0.000 0.298 222 V C -1.246 174.950 176.094 0.171 0.000 1.028 222 V CA -0.666 61.620 62.300 -0.023 0.000 0.860 222 V CB 1.833 33.624 31.823 -0.052 0.000 0.991 222 V HN 0.534 nan 8.190 nan 0.000 0.427 223 L N 5.099 126.441 121.223 0.199 0.000 2.316 223 L HA 0.627 4.966 4.340 -0.001 0.000 0.280 223 L C -0.486 176.420 176.870 0.060 0.000 1.006 223 L CA -0.087 54.896 54.840 0.238 0.000 0.836 223 L CB 1.355 43.598 42.059 0.306 0.000 1.221 223 L HN 0.619 nan 8.230 nan 0.000 0.418 224 N N 4.899 123.586 118.700 -0.022 0.000 2.457 224 N HA 0.371 5.110 4.740 -0.001 0.000 0.250 224 N C -0.169 175.222 175.510 -0.198 0.000 0.982 224 N CA -0.152 52.836 53.050 -0.103 0.000 0.941 224 N CB 0.804 39.201 38.487 -0.150 0.000 1.120 224 N HN 0.761 nan 8.380 nan 0.000 0.505 225 L N 1.842 122.965 121.223 -0.166 0.000 2.906 225 L HA 0.439 4.778 4.340 -0.001 0.000 0.255 225 L C 1.167 177.951 176.870 -0.142 0.000 1.166 225 L CA -0.066 54.634 54.840 -0.233 0.000 0.977 225 L CB 0.306 42.225 42.059 -0.233 0.000 1.313 225 L HN 0.507 nan 8.230 nan 0.000 0.549 226 A N -0.092 122.691 122.820 -0.063 0.000 2.417 226 A HA 0.504 4.823 4.320 -0.001 0.000 0.224 226 A C 0.486 178.064 177.584 -0.010 0.000 2.273 226 A CA 0.156 52.218 52.037 0.042 0.000 1.018 226 A CB 0.510 19.625 19.000 0.191 0.000 1.400 226 A HN 0.072 nan 8.150 nan 0.000 0.580 227 R N -1.109 119.391 120.500 -0.001 0.000 2.686 227 R HA 0.427 4.767 4.340 -0.001 0.000 0.283 227 R C 0.947 177.109 176.300 -0.231 0.000 0.978 227 R CA 0.050 56.007 56.100 -0.237 0.000 0.897 227 R CB 1.140 31.103 30.300 -0.561 0.000 1.192 227 R HN 0.469 nan 8.270 nan 0.000 0.457 228 G N 0.482 109.171 108.800 -0.185 0.000 2.422 228 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 228 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 228 G C 1.102 175.946 174.900 -0.092 0.000 1.146 228 G CA 1.165 46.187 45.100 -0.130 0.000 0.769 228 G HN 0.422 nan 8.290 nan 0.000 0.547 229 V N -2.005 117.830 119.914 -0.132 0.000 3.241 229 V HA -0.018 4.102 4.120 -0.001 0.000 0.269 229 V C 2.025 178.092 176.094 -0.045 0.000 1.151 229 V CA 1.843 64.090 62.300 -0.089 0.000 1.158 229 V CB -1.212 30.556 31.823 -0.092 0.000 0.764 229 V HN 0.531 nan 8.190 nan 0.000 0.508 230 H N -0.205 118.850 119.070 -0.025 0.000 2.495 230 H HA 0.251 4.807 4.556 -0.001 0.000 0.287 230 H C 0.497 175.801 175.328 -0.039 0.000 1.033 230 H CA 0.589 56.621 56.048 -0.027 0.000 1.307 230 H CB 0.449 30.194 29.762 -0.030 0.000 1.401 230 H HN 0.433 nan 8.280 nan 0.000 0.555 231 V N 1.919 121.870 119.914 0.061 0.000 2.398 231 V HA 0.058 4.177 4.120 -0.001 0.000 0.286 231 V C 0.041 176.138 176.094 0.004 0.000 1.026 231 V CA -0.804 61.504 62.300 0.012 0.000 0.868 231 V CB 1.770 33.578 31.823 -0.024 0.000 0.982 231 V HN 0.267 nan 8.190 nan 0.000 0.443 232 Q N 3.306 123.105 119.800 -0.002 0.000 2.369 232 Q HA 0.165 4.505 4.340 -0.001 0.000 0.247 232 Q C 0.966 176.962 176.000 -0.006 0.000 1.083 232 Q CA 0.206 56.008 55.803 -0.002 0.000 0.905 232 Q CB 0.938 29.671 28.738 -0.008 0.000 1.305 232 Q HN 0.816 nan 8.270 nan 0.000 0.465 233 E N 2.118 122.322 120.200 0.006 0.000 2.118 233 E HA -0.230 4.120 4.350 -0.001 0.000 0.195 233 E C 1.510 178.112 176.600 0.003 0.000 0.992 233 E CA 1.395 57.801 56.400 0.009 0.000 0.804 233 E CB 0.129 29.849 29.700 0.034 0.000 0.741 233 E HN 0.730 nan 8.360 nan 0.000 0.458 234 A N 1.607 124.431 122.820 0.008 0.000 1.902 234 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 234 A C 1.671 179.251 177.584 -0.007 0.000 1.181 234 A CA 1.841 53.883 52.037 0.007 0.000 0.623 234 A CB -0.360 18.646 19.000 0.010 0.000 0.818 234 A HN 0.099 nan 8.150 nan 0.000 0.443 235 D N -0.607 119.783 120.400 -0.017 0.000 2.144 235 D HA -0.090 4.549 4.640 -0.001 0.000 0.200 235 D C 1.823 178.095 176.300 -0.047 0.000 0.978 235 D CA 0.988 54.970 54.000 -0.030 0.000 0.833 235 D CB -0.350 40.430 40.800 -0.034 0.000 0.961 235 D HN 0.353 nan 8.370 nan 0.000 0.470 236 L N 0.496 121.689 121.223 -0.050 0.000 1.994 236 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 236 L C 2.226 179.036 176.870 -0.100 0.000 1.071 236 L CA 1.371 56.165 54.840 -0.077 0.000 0.745 236 L CB -0.522 41.496 42.059 -0.069 0.000 0.892 236 L HN -0.007 nan 8.230 nan 0.000 0.431 237 L N -0.664 120.512 121.223 -0.078 0.000 2.042 237 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 237 L C 2.669 179.518 176.870 -0.034 0.000 1.076 237 L CA 1.407 56.202 54.840 -0.075 0.000 0.749 237 L CB -0.873 41.194 42.059 0.014 0.000 0.893 237 L HN 0.419 nan 8.230 nan 0.000 0.432 238 A N -0.260 122.548 122.820 -0.021 0.000 1.908 238 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 238 A C 2.489 180.051 177.584 -0.036 0.000 1.181 238 A CA 1.835 53.864 52.037 -0.014 0.000 0.627 238 A CB -0.753 18.237 19.000 -0.016 0.000 0.818 238 A HN 0.431 nan 8.150 nan 0.000 0.445 239 A N -0.569 122.211 122.820 -0.066 0.000 1.969 239 A HA 0.047 4.366 4.320 -0.001 0.000 0.218 239 A C 2.135 179.657 177.584 -0.103 0.000 1.169 239 A CA 1.366 53.349 52.037 -0.090 0.000 0.635 239 A CB -0.501 18.432 19.000 -0.112 0.000 0.810 239 A HN 0.465 nan 8.150 nan 0.000 0.445 240 L N -0.662 120.488 121.223 -0.122 0.000 2.093 240 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 240 L C 1.826 178.702 176.870 0.010 0.000 1.085 240 L CA 1.254 56.017 54.840 -0.129 0.000 0.755 240 L CB -0.434 41.408 42.059 -0.362 0.000 0.904 240 L HN 0.238 nan 8.230 nan 0.000 0.435 241 D N -0.819 119.615 120.400 0.058 0.000 2.224 241 D HA -0.117 4.523 4.640 -0.001 0.000 0.205 241 D C 2.345 178.663 176.300 0.030 0.000 0.965 241 D CA 1.416 55.474 54.000 0.097 0.000 0.852 241 D CB 0.034 40.899 40.800 0.109 0.000 0.947 241 D HN 0.297 nan 8.370 nan 0.000 0.494 242 S N -1.302 114.395 115.700 -0.005 0.000 2.496 242 S HA 0.219 4.688 4.470 -0.001 0.000 0.224 242 S C 1.822 176.399 174.600 -0.039 0.000 0.996 242 S CA 0.763 58.949 58.200 -0.023 0.000 0.927 242 S CB 0.445 63.624 63.200 -0.036 0.000 0.774 242 S HN 0.283 nan 8.310 nan 0.000 0.524 243 G N 1.525 110.294 108.800 -0.052 0.000 2.176 243 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.232 243 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.232 243 G C 0.794 175.621 174.900 -0.122 0.000 0.986 243 G CA 0.539 45.593 45.100 -0.077 0.000 0.643 243 G HN 0.570 nan 8.290 nan 0.000 0.522 244 K N 0.370 120.697 120.400 -0.122 0.000 2.063 244 K HA 0.136 4.456 4.320 -0.001 0.000 0.208 244 K C 1.039 177.506 176.600 -0.221 0.000 1.048 244 K CA 1.245 57.440 56.287 -0.154 0.000 0.928 244 K CB -0.215 32.206 32.500 -0.132 0.000 0.713 244 K HN 0.471 nan 8.250 nan 0.000 0.442 245 L N 1.557 122.643 121.223 -0.228 0.000 2.313 245 L HA 0.293 4.632 4.340 -0.001 0.000 0.283 245 L C 0.761 177.430 176.870 -0.334 0.000 1.013 245 L CA -0.661 53.986 54.840 -0.322 0.000 0.816 245 L CB 1.685 43.583 42.059 -0.268 0.000 1.236 245 L HN 0.011 nan 8.230 nan 0.000 0.419 246 K N 2.518 122.596 120.400 -0.537 0.000 2.103 246 K HA 0.108 4.428 4.320 -0.001 0.000 0.204 246 K C 0.521 176.968 176.600 -0.255 0.000 1.052 246 K CA 1.064 57.091 56.287 -0.432 0.000 0.945 246 K CB 0.256 32.371 32.500 -0.642 0.000 0.722 246 K HN 0.760 nan 8.250 nan 0.000 0.443 247 G N -1.741 106.848 108.800 -0.351 0.000 2.623 247 G HA2 0.677 4.636 3.960 -0.001 0.000 0.290 247 G HA3 0.677 4.636 3.960 -0.001 0.000 0.290 247 G C -1.754 173.144 174.900 -0.005 0.000 1.437 247 G CA -0.507 44.594 45.100 0.002 0.000 0.798 247 G HN 0.325 nan 8.290 nan 0.000 0.488 251 D N 1.149 121.340 120.400 -0.347 0.000 2.389 251 D HA 0.224 4.863 4.640 -0.001 0.000 0.206 251 D C -0.066 175.973 176.300 -0.435 0.000 1.055 251 D CA 0.468 54.327 54.000 -0.235 0.000 0.856 251 D CB 0.954 41.578 40.800 -0.293 0.000 0.957 251 D HN 0.287 nan 8.370 nan 0.000 0.509 252 V N -2.367 117.041 119.914 -0.844 0.000 3.078 252 V HA 0.760 4.879 4.120 -0.001 0.000 0.311 252 V C -1.029 174.411 176.094 -1.090 0.000 1.138 252 V CA -1.007 60.844 62.300 -0.748 0.000 1.007 252 V CB 1.707 33.182 31.823 -0.579 0.000 1.045 252 V HN -0.107 nan 8.190 nan 0.000 0.432 253 F N 0.045 119.933 119.950 -0.103 0.000 2.631 253 F HA 0.593 5.119 4.527 -0.001 0.000 0.308 253 F C 1.457 177.232 175.800 -0.041 0.000 1.097 253 F CA -0.592 57.364 58.000 -0.074 0.000 0.952 253 F CB 2.150 41.099 39.000 -0.086 0.000 1.307 253 F HN 0.472 nan 8.300 nan 0.000 0.450 254 S N -0.520 115.260 115.700 0.134 0.000 2.387 254 S HA -0.200 4.269 4.470 -0.001 0.000 0.230 254 S C 0.391 175.044 174.600 0.088 0.000 1.035 254 S CA 1.273 59.515 58.200 0.071 0.000 1.014 254 S CB -0.199 63.033 63.200 0.053 0.000 0.836 254 S HN 0.596 nan 8.310 nan 0.000 0.466 255 Q N 0.401 120.274 119.800 0.122 0.000 2.304 255 Q HA 0.369 4.709 4.340 -0.001 0.000 0.270 255 Q C -1.783 174.297 176.000 0.132 0.000 1.035 255 Q CA -0.372 55.495 55.803 0.106 0.000 0.781 255 Q CB 1.341 30.125 28.738 0.077 0.000 1.261 255 Q HN 0.205 nan 8.270 nan 0.000 0.444 256 E N 3.674 123.962 120.200 0.146 0.000 2.246 256 E HA 0.392 4.741 4.350 -0.001 0.000 0.266 256 E C -2.354 174.334 176.600 0.147 0.000 0.880 256 E CA -1.936 54.566 56.400 0.171 0.000 0.762 256 E CB 1.598 31.455 29.700 0.261 0.000 1.180 256 E HN 0.531 nan 8.360 nan 0.000 0.416 257 P HA 0.014 nan 4.420 nan 0.000 0.266 257 P C -0.849 176.517 177.300 0.110 0.000 1.195 257 P CA -0.546 62.638 63.100 0.140 0.000 0.768 257 P CB 0.365 32.154 31.700 0.149 0.000 0.838 258 L N 6.105 127.340 121.223 0.019 0.000 2.534 258 L HA 0.202 4.542 4.340 -0.001 0.000 0.271 258 L C -2.126 174.882 176.870 0.230 0.000 1.178 258 L CA -1.454 53.349 54.840 -0.062 0.000 0.907 258 L CB -0.506 41.166 42.059 -0.646 0.000 1.164 258 L HN 0.319 nan 8.230 nan 0.000 0.482 259 P HA -0.019 nan 4.420 nan 0.000 0.265 259 P C 0.024 177.553 177.300 0.381 0.000 1.187 259 P CA 0.103 63.330 63.100 0.211 0.000 0.766 259 P CB 0.412 32.191 31.700 0.132 0.000 0.820 260 Q N 1.065 120.971 119.800 0.176 0.000 2.234 260 Q HA -0.231 4.108 4.340 -0.001 0.000 0.206 260 Q C 1.213 177.270 176.000 0.094 0.000 0.980 260 Q CA 1.506 57.272 55.803 -0.061 0.000 0.869 260 Q CB -0.137 28.474 28.738 -0.211 0.000 0.912 260 Q HN 0.516 nan 8.270 nan 0.000 0.436 261 E N 0.415 120.696 120.200 0.135 0.000 2.268 261 E HA -0.046 4.304 4.350 -0.001 0.000 0.195 261 E C 0.580 177.289 176.600 0.180 0.000 0.995 261 E CA 0.231 56.705 56.400 0.123 0.000 0.836 261 E CB 0.043 29.794 29.700 0.085 0.000 0.763 261 E HN 0.060 nan 8.360 nan 0.000 0.491 262 S N 1.213 117.069 115.700 0.260 0.000 2.549 262 S HA 0.025 4.494 4.470 -0.001 0.000 0.286 262 S C -1.601 173.127 174.600 0.213 0.000 1.314 262 S CA -1.269 57.041 58.200 0.183 0.000 1.062 262 S CB 0.710 63.947 63.200 0.062 0.000 0.865 262 S HN -0.089 nan 8.310 nan 0.000 0.498 263 P HA -0.009 nan 4.420 nan 0.000 0.229 263 P C 1.485 178.876 177.300 0.152 0.000 1.160 263 P CA 0.592 63.780 63.100 0.147 0.000 0.777 263 P CB -0.024 31.747 31.700 0.118 0.000 0.814 264 L N -1.915 119.351 121.223 0.071 0.000 2.043 264 L HA -0.134 4.205 4.340 -0.001 0.000 0.212 264 L C 2.520 179.424 176.870 0.057 0.000 1.075 264 L CA 1.788 56.642 54.840 0.023 0.000 0.752 264 L CB -1.142 40.861 42.059 -0.094 0.000 0.891 264 L HN 0.001 nan 8.230 nan 0.000 0.432 265 W N -0.340 120.993 121.300 0.056 0.000 2.341 265 W HA -0.194 4.465 4.660 -0.001 0.000 0.283 265 W C 2.758 179.316 176.519 0.064 0.000 1.215 265 W CA 0.786 58.154 57.345 0.039 0.000 1.211 265 W CB -0.139 29.323 29.460 0.003 0.000 1.131 265 W HN 0.057 nan 8.180 nan 0.000 0.552 266 R N -1.198 119.477 120.500 0.292 0.000 2.265 266 R HA -0.003 4.337 4.340 -0.001 0.000 0.194 266 R C 0.739 177.126 176.300 0.145 0.000 0.931 266 R CA -0.036 56.179 56.100 0.191 0.000 1.032 266 R CB -0.160 30.230 30.300 0.150 0.000 0.980 266 R HN -0.004 nan 8.270 nan 0.000 0.497 267 H N 1.866 121.001 119.070 0.108 0.000 2.803 267 H HA 0.060 4.615 4.556 -0.001 0.000 0.330 267 H C -1.651 173.736 175.328 0.098 0.000 1.057 267 H CA -1.429 54.672 56.048 0.087 0.000 1.458 267 H CB 1.840 31.646 29.762 0.073 0.000 1.470 267 H HN 0.067 nan 8.280 nan 0.000 0.560 268 P HA 0.002 nan 4.420 nan 0.000 0.229 268 P C 0.502 177.951 177.300 0.249 0.000 1.160 268 P CA 0.807 63.988 63.100 0.134 0.000 0.777 268 P CB 0.464 32.184 31.700 0.034 0.000 0.814 269 R N -0.432 120.332 120.500 0.440 0.000 2.586 269 R HA 0.296 4.635 4.340 -0.001 0.000 0.336 269 R C -0.380 176.073 176.300 0.256 0.000 1.060 269 R CA -0.143 56.157 56.100 0.334 0.000 1.079 269 R CB 0.920 31.390 30.300 0.283 0.000 1.317 269 R HN 0.001 nan 8.270 nan 0.000 0.568 270 V N 1.097 121.162 119.914 0.251 0.000 2.417 270 V HA 0.575 4.694 4.120 -0.001 0.000 0.291 270 V C 0.207 176.419 176.094 0.197 0.000 1.024 270 V CA -0.736 61.672 62.300 0.179 0.000 0.861 270 V CB 1.450 33.350 31.823 0.128 0.000 0.985 270 V HN 0.250 nan 8.190 nan 0.000 0.436 274 P HA 0.162 nan 4.420 nan 0.000 0.231 274 P C 0.251 177.759 177.300 0.346 0.000 1.756 274 P CA 0.501 63.780 63.100 0.298 0.000 0.990 274 P CB -1.399 30.444 31.700 0.239 0.000 1.973 275 H N 1.487 120.692 119.070 0.225 0.000 2.672 275 H HA -0.167 4.388 4.556 -0.001 0.000 0.325 275 H C 0.131 175.526 175.328 0.112 0.000 1.158 275 H CA -0.168 55.963 56.048 0.139 0.000 1.134 275 H CB -0.914 28.934 29.762 0.144 0.000 1.553 275 H HN 0.300 nan 8.280 nan 0.000 0.419 276 I N -2.364 118.379 120.570 0.289 0.000 4.102 276 I HA 0.457 4.626 4.170 -0.001 0.000 0.325 276 I C 1.730 177.967 176.117 0.201 0.000 1.471 276 I CA 0.376 61.804 61.300 0.213 0.000 1.133 276 I CB -0.022 38.084 38.000 0.177 0.000 1.184 276 I HN 0.259 nan 8.210 nan 0.000 0.451 277 A N 1.643 124.561 122.820 0.164 0.000 1.908 277 A HA 0.435 4.754 4.320 -0.001 0.000 0.218 277 A C 1.523 179.170 177.584 0.105 0.000 1.181 277 A CA 1.543 53.629 52.037 0.080 0.000 0.627 277 A CB -0.550 18.270 19.000 -0.300 0.000 0.818 277 A HN 0.836 nan 8.150 nan 0.000 0.445 278 A N -0.660 122.212 122.820 0.088 0.000 2.768 278 A HA 0.554 4.873 4.320 -0.001 0.000 0.299 278 A C -0.691 176.931 177.584 0.064 0.000 1.171 278 A CA -0.416 51.663 52.037 0.070 0.000 0.759 278 A CB 0.680 19.708 19.000 0.047 0.000 1.267 278 A HN 0.375 nan 8.150 nan 0.000 0.421 279 V N 1.665 121.613 119.914 0.058 0.000 2.539 279 V HA 0.591 4.710 4.120 -0.001 0.000 0.292 279 V C 0.986 177.109 176.094 0.048 0.000 1.045 279 V CA -0.175 62.153 62.300 0.048 0.000 0.945 279 V CB 1.694 33.548 31.823 0.051 0.000 0.993 279 V HN 0.917 nan 8.190 nan 0.000 0.464 280 T N 2.087 116.682 114.554 0.068 0.000 2.870 280 T HA 0.389 4.739 4.350 -0.001 0.000 0.300 280 T C 0.121 174.870 174.700 0.081 0.000 0.989 280 T CA -0.729 61.419 62.100 0.080 0.000 1.139 280 T CB 0.249 69.182 68.868 0.109 0.000 0.920 280 T HN 0.489 nan 8.240 nan 0.000 0.537 281 R N 4.520 125.041 120.500 0.034 0.000 2.585 281 R HA 0.203 4.543 4.340 -0.001 0.000 0.275 281 R C -1.552 174.742 176.300 -0.010 0.000 1.018 281 R CA -1.990 54.098 56.100 -0.021 0.000 1.072 281 R CB -0.358 29.925 30.300 -0.028 0.000 0.953 281 R HN 0.443 nan 8.270 nan 0.000 0.419 282 P HA -0.213 nan 4.420 nan 0.000 0.216 282 P C 0.619 177.825 177.300 -0.157 0.000 1.150 282 P CA 1.825 64.729 63.100 -0.327 0.000 0.843 282 P CB 0.139 31.325 31.700 -0.857 0.000 0.787 283 A N -0.415 122.370 122.820 -0.059 0.000 1.933 283 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 283 A C 2.308 179.899 177.584 0.012 0.000 1.175 283 A CA 1.826 53.855 52.037 -0.013 0.000 0.628 283 A CB -1.183 17.818 19.000 0.001 0.000 0.814 283 A HN 0.189 nan 8.150 nan 0.000 0.444 284 E N -0.488 119.733 120.200 0.034 0.000 2.046 284 E HA -0.007 4.342 4.350 -0.001 0.000 0.190 284 E C 2.240 178.921 176.600 0.135 0.000 0.982 284 E CA 0.782 57.224 56.400 0.071 0.000 0.800 284 E CB -0.224 29.512 29.700 0.060 0.000 0.756 284 E HN 0.538 nan 8.360 nan 0.000 0.449 285 A N 1.435 124.361 122.820 0.175 0.000 1.883 285 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 285 A C 2.128 179.883 177.584 0.285 0.000 1.186 285 A CA 1.302 53.522 52.037 0.305 0.000 0.624 285 A CB -0.607 18.696 19.000 0.504 0.000 0.822 285 A HN 0.294 nan 8.150 nan 0.000 0.444 286 I N 0.136 120.813 120.570 0.178 0.000 2.226 286 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 286 I C 2.193 178.321 176.117 0.018 0.000 1.100 286 I CA 2.202 63.553 61.300 0.085 0.000 1.374 286 I CB -1.314 36.674 38.000 -0.019 0.000 1.057 286 I HN 0.438 nan 8.210 nan 0.000 0.413 287 D N 0.194 120.616 120.400 0.038 0.000 2.117 287 D HA -0.278 4.361 4.640 -0.001 0.000 0.197 287 D C 2.250 178.565 176.300 0.026 0.000 0.987 287 D CA 1.241 55.252 54.000 0.018 0.000 0.829 287 D CB -0.180 40.643 40.800 0.038 0.000 0.961 287 D HN 0.342 nan 8.370 nan 0.000 0.460 288 Y N 0.816 121.112 120.300 -0.006 0.000 2.114 288 Y HA -0.096 4.453 4.550 -0.001 0.000 0.284 288 Y C 2.026 177.873 175.900 -0.088 0.000 1.143 288 Y CA 1.596 59.695 58.100 -0.001 0.000 1.135 288 Y CB -0.441 38.057 38.460 0.063 0.000 0.980 288 Y HN 0.021 nan 8.280 nan 0.000 0.499 289 I N 0.116 120.485 120.570 -0.335 0.000 2.179 289 I HA -0.341 3.829 4.170 -0.001 0.000 0.242 289 I C 2.683 178.398 176.117 -0.670 0.000 1.088 289 I CA 1.763 62.605 61.300 -0.763 0.000 1.357 289 I CB -0.698 36.954 38.000 -0.580 0.000 1.051 289 I HN 0.388 nan 8.210 nan 0.000 0.409 290 S N 0.998 116.474 115.700 -0.373 0.000 2.368 290 S HA -0.255 4.214 4.470 -0.001 0.000 0.225 290 S C 2.099 176.549 174.600 -0.250 0.000 1.030 290 S CA 1.195 59.227 58.200 -0.279 0.000 0.999 290 S CB -0.574 62.532 63.200 -0.157 0.000 0.844 290 S HN 0.397 nan 8.310 nan 0.000 0.459 291 R N 1.309 121.668 120.500 -0.236 0.000 2.081 291 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 291 R C 2.082 178.240 176.300 -0.236 0.000 1.131 291 R CA 2.021 58.011 56.100 -0.185 0.000 0.960 291 R CB -0.952 29.271 30.300 -0.128 0.000 0.856 291 R HN 0.497 nan 8.270 nan 0.000 0.436 292 T N 0.820 115.133 114.554 -0.402 0.000 2.857 292 T HA -0.016 4.334 4.350 -0.001 0.000 0.266 292 T C 1.802 176.336 174.700 -0.277 0.000 1.048 292 T CA 1.268 63.138 62.100 -0.384 0.000 1.139 292 T CB -0.081 68.423 68.868 -0.606 0.000 0.874 292 T HN 0.179 nan 8.240 nan 0.000 0.455 293 I N 1.269 121.631 120.570 -0.347 0.000 2.179 293 I HA -0.198 3.971 4.170 -0.001 0.000 0.242 293 I C 2.720 178.733 176.117 -0.173 0.000 1.088 293 I CA 1.157 62.232 61.300 -0.374 0.000 1.357 293 I CB -0.617 37.009 38.000 -0.623 0.000 1.051 293 I HN 0.238 nan 8.210 nan 0.000 0.409 294 T N 0.131 114.603 114.554 -0.137 0.000 2.720 294 T HA -0.254 4.096 4.350 -0.001 0.000 0.268 294 T C 1.855 176.533 174.700 -0.038 0.000 1.037 294 T CA 1.457 63.520 62.100 -0.062 0.000 1.144 294 T CB -0.253 68.578 68.868 -0.062 0.000 0.864 294 T HN 0.406 nan 8.240 nan 0.000 0.444 295 Q N 0.245 120.014 119.800 -0.052 0.000 2.124 295 Q HA 0.007 4.346 4.340 -0.001 0.000 0.202 295 Q C 2.381 178.393 176.000 0.020 0.000 0.977 295 Q CA 1.124 56.917 55.803 -0.016 0.000 0.850 295 Q CB -0.350 28.375 28.738 -0.022 0.000 0.901 295 Q HN 0.467 nan 8.270 nan 0.000 0.429 296 L N 0.545 121.785 121.223 0.028 0.000 2.027 296 L HA -0.184 4.156 4.340 -0.001 0.000 0.206 296 L C 2.339 179.279 176.870 0.116 0.000 1.074 296 L CA 0.881 55.782 54.840 0.102 0.000 0.745 296 L CB -0.403 41.762 42.059 0.177 0.000 0.898 296 L HN 0.199 nan 8.230 nan 0.000 0.433 297 E N 0.654 120.921 120.200 0.112 0.000 2.118 297 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 297 E C 1.803 178.441 176.600 0.063 0.000 0.992 297 E CA 1.253 57.718 56.400 0.108 0.000 0.804 297 E CB -0.107 29.650 29.700 0.096 0.000 0.741 297 E HN 0.505 nan 8.360 nan 0.000 0.458 298 K N -0.593 119.831 120.400 0.041 0.000 2.374 298 K HA 0.133 4.452 4.320 -0.001 0.000 0.196 298 K C 0.845 177.465 176.600 0.033 0.000 1.023 298 K CA 0.483 56.786 56.287 0.027 0.000 1.103 298 K CB 0.747 33.253 32.500 0.009 0.000 0.848 298 K HN 0.173 nan 8.250 nan 0.000 0.528 299 G N 2.477 111.305 108.800 0.047 0.000 2.179 299 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.257 299 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.257 299 G C -0.321 174.606 174.900 0.044 0.000 1.010 299 G CA 0.309 45.438 45.100 0.049 0.000 0.736 299 G HN 0.402 nan 8.290 nan 0.000 0.513 300 E N 0.294 120.518 120.200 0.040 0.000 2.280 300 E HA 0.452 4.801 4.350 -0.001 0.000 0.264 300 E C -2.214 174.416 176.600 0.051 0.000 1.064 300 E CA -2.019 54.403 56.400 0.037 0.000 0.900 300 E CB 0.824 30.539 29.700 0.025 0.000 1.123 300 E HN 0.130 nan 8.360 nan 0.000 0.418 301 P HA -0.026 nan 4.420 nan 0.000 0.268 301 P C -0.875 176.474 177.300 0.081 0.000 1.204 301 P CA -0.027 63.114 63.100 0.069 0.000 0.768 301 P CB 0.466 32.203 31.700 0.061 0.000 0.842 302 V N -0.086 119.900 119.914 0.120 0.000 3.103 302 V HA 0.942 5.061 4.120 -0.001 0.000 0.318 302 V C -0.069 176.150 176.094 0.208 0.000 1.114 302 V CA -0.733 61.657 62.300 0.149 0.000 1.020 302 V CB 1.745 33.681 31.823 0.190 0.000 1.085 302 V HN 0.675 nan 8.190 nan 0.000 0.446 303 T N -2.642 112.071 114.554 0.265 0.000 2.903 303 T HA 0.744 5.093 4.350 -0.001 0.000 0.299 303 T C 0.588 175.561 174.700 0.455 0.000 1.093 303 T CA 0.029 62.305 62.100 0.294 0.000 1.002 303 T CB 1.245 70.251 68.868 0.230 0.000 1.127 303 T HN 2.620 nan 8.240 nan 0.000 0.488 304 G N 0.614 109.623 108.800 0.348 0.000 2.131 304 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.223 304 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.223 304 G C -0.116 174.999 174.900 0.357 0.000 0.990 304 G CA 0.207 45.519 45.100 0.353 0.000 0.671 304 G HN 1.049 nan 8.290 nan 0.000 0.521 305 Q N 0.236 120.164 119.800 0.213 0.000 2.314 305 Q HA 0.522 4.862 4.340 -0.001 0.000 0.258 305 Q C 0.060 175.980 176.000 -0.132 0.000 0.954 305 Q CA -0.428 55.266 55.803 -0.183 0.000 0.890 305 Q CB 1.091 29.675 28.738 -0.255 0.000 1.210 305 Q HN 0.211 nan 8.270 nan 0.000 0.410 306 V N 4.473 124.260 119.914 -0.212 0.000 2.383 306 V HA 0.073 4.193 4.120 -0.001 0.000 0.275 306 V C -0.161 175.855 176.094 -0.130 0.000 1.036 306 V CA -0.652 61.577 62.300 -0.117 0.000 0.889 306 V CB 1.284 33.051 31.823 -0.093 0.000 0.985 306 V HN 0.826 nan 8.190 nan 0.000 0.459 307 D N 4.344 124.695 120.400 -0.082 0.000 2.424 307 D HA 0.105 4.744 4.640 -0.001 0.000 0.244 307 D C 0.634 176.893 176.300 -0.068 0.000 1.134 307 D CA 0.018 53.974 54.000 -0.073 0.000 0.881 307 D CB 0.675 41.448 40.800 -0.046 0.000 1.191 307 D HN 0.432 nan 8.370 nan 0.000 0.445 308 R N 3.045 123.501 120.500 -0.073 0.000 3.534 308 R HA 0.425 4.764 4.340 -0.001 0.000 0.312 308 R C 0.614 176.884 176.300 -0.049 0.000 1.419 308 R CA -0.598 55.463 56.100 -0.064 0.000 1.262 308 R CB 0.201 30.456 30.300 -0.074 0.000 1.437 308 R HN 0.489 nan 8.270 nan 0.000 0.627 309 A N 0.000 122.795 122.820 -0.041 0.000 2.254 309 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 309 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 309 A CB 0.000 18.983 19.000 -0.027 0.000 0.831 309 A HN 0.000 nan 8.150 nan 0.000 0.486