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 2wso_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT LXXXVQCFAR YPDHMKQHDF FKSAMPEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NAISDNVYIT DATA SEQUENCE ADKQKNGIKA NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 175.002 174.900 0.170 0.000 0.946 4 G CA 0.000 45.137 45.100 0.062 0.000 0.502 5 E N 1.244 121.510 120.200 0.111 0.000 2.153 5 E HA -0.112 4.237 4.350 -0.002 0.000 0.194 5 E C 2.390 179.089 176.600 0.165 0.000 0.988 5 E CA 1.934 58.428 56.400 0.157 0.000 0.811 5 E CB -0.448 29.272 29.700 0.032 0.000 0.746 5 E HN 0.464 nan 8.360 nan 0.000 0.466 6 E N -0.006 120.232 120.200 0.064 0.000 2.219 6 E HA -0.123 4.226 4.350 -0.002 0.000 0.198 6 E C 2.179 178.763 176.600 -0.026 0.000 0.998 6 E CA 1.251 57.660 56.400 0.016 0.000 0.818 6 E CB -0.674 29.013 29.700 -0.023 0.000 0.741 6 E HN 0.710 nan 8.360 nan 0.000 0.477 7 L N -1.382 119.794 121.223 -0.078 0.000 2.551 7 L HA 0.117 4.456 4.340 -0.002 0.000 0.228 7 L C 1.317 177.935 176.870 -0.421 0.000 1.153 7 L CA 0.760 55.386 54.840 -0.356 0.000 0.851 7 L CB -0.095 41.567 42.059 -0.662 0.000 0.959 7 L HN 0.231 nan 8.230 nan 0.000 0.451 8 F N -1.610 118.363 119.950 0.039 0.000 2.688 8 F HA 0.059 4.585 4.527 -0.001 0.000 0.310 8 F C 2.209 178.061 175.800 0.086 0.000 1.098 8 F CA 0.141 58.197 58.000 0.093 0.000 1.228 8 F CB -0.125 38.898 39.000 0.038 0.000 1.042 8 F HN -0.010 nan 8.300 nan 0.000 0.557 9 T N -2.619 112.028 114.554 0.155 0.000 3.035 9 T HA 0.223 4.572 4.350 -0.002 0.000 0.268 9 T C 1.227 175.992 174.700 0.108 0.000 1.109 9 T CA 0.785 62.950 62.100 0.108 0.000 1.119 9 T CB -0.220 68.683 68.868 0.059 0.000 0.900 9 T HN 0.185 nan 8.240 nan 0.000 0.503 10 G N 0.460 109.329 108.800 0.116 0.000 3.075 10 G HA2 0.565 4.524 3.960 -0.002 0.000 0.253 10 G HA3 0.565 4.524 3.960 -0.002 0.000 0.253 10 G C -1.113 173.885 174.900 0.165 0.000 1.353 10 G CA -0.785 44.387 45.100 0.121 0.000 1.051 10 G HN 0.211 nan 8.290 nan 0.000 0.553 11 V N 0.340 120.333 119.914 0.133 0.000 2.488 11 V HA 0.354 4.473 4.120 -0.002 0.000 0.277 11 V C -0.113 176.050 176.094 0.115 0.000 1.046 11 V CA -0.279 62.095 62.300 0.122 0.000 0.986 11 V CB 0.973 32.840 31.823 0.074 0.000 0.989 11 V HN 0.359 nan 8.190 nan 0.000 0.475 12 V N 8.170 128.177 119.914 0.155 0.000 2.409 12 V HA 0.390 4.509 4.120 -0.002 0.000 0.291 12 V C -2.211 173.933 176.094 0.083 0.000 1.020 12 V CA -2.020 60.392 62.300 0.186 0.000 0.848 12 V CB 2.010 34.071 31.823 0.397 0.000 0.990 12 V HN 0.730 nan 8.190 nan 0.000 0.430 13 P HA 0.320 nan 4.420 nan 0.000 0.268 13 P C -0.774 176.529 177.300 0.004 0.000 1.205 13 P CA 0.154 63.256 63.100 0.003 0.000 0.771 13 P CB 0.829 32.536 31.700 0.012 0.000 0.858 14 I N 2.446 122.985 120.570 -0.052 0.000 2.569 14 I HA 0.440 4.609 4.170 -0.002 0.000 0.296 14 I C -0.312 175.780 176.117 -0.041 0.000 1.028 14 I CA -1.026 60.251 61.300 -0.037 0.000 1.082 14 I CB 2.000 39.945 38.000 -0.091 0.000 1.264 14 I HN 0.159 nan 8.210 nan 0.000 0.429 15 L N 6.969 128.186 121.223 -0.009 0.000 2.386 15 L HA 0.717 5.056 4.340 -0.002 0.000 0.271 15 L C -1.223 175.675 176.870 0.046 0.000 0.993 15 L CA -0.462 54.379 54.840 0.002 0.000 0.819 15 L CB 2.032 44.094 42.059 0.004 0.000 1.294 15 L HN 0.315 nan 8.230 nan 0.000 0.414 16 V N 3.778 123.744 119.914 0.086 0.000 2.588 16 V HA 0.679 4.798 4.120 -0.002 0.000 0.304 16 V C -0.876 175.314 176.094 0.160 0.000 1.042 16 V CA -0.631 61.769 62.300 0.166 0.000 0.877 16 V CB 1.821 33.852 31.823 0.346 0.000 0.996 16 V HN 0.695 nan 8.190 nan 0.000 0.425 17 E N 4.222 124.497 120.200 0.125 0.000 2.260 17 E HA 0.561 4.910 4.350 -0.002 0.000 0.266 17 E C -1.374 175.272 176.600 0.076 0.000 0.887 17 E CA -0.445 56.014 56.400 0.100 0.000 0.777 17 E CB 3.140 32.877 29.700 0.061 0.000 1.205 17 E HN 0.635 nan 8.360 nan 0.000 0.414 18 L N 2.239 123.503 121.223 0.069 0.000 2.385 18 L HA 0.488 4.827 4.340 -0.002 0.000 0.273 18 L C -1.221 175.605 176.870 -0.072 0.000 0.990 18 L CA -0.651 54.193 54.840 0.007 0.000 0.821 18 L CB 1.944 44.022 42.059 0.032 0.000 1.279 18 L HN 0.335 nan 8.230 nan 0.000 0.412 19 D N 3.186 123.500 120.400 -0.143 0.000 2.256 19 D HA 0.670 5.309 4.640 -0.002 0.000 0.240 19 D C -0.395 175.652 176.300 -0.423 0.000 1.062 19 D CA -0.093 53.764 54.000 -0.240 0.000 0.832 19 D CB 1.811 42.522 40.800 -0.147 0.000 1.135 19 D HN 0.711 nan 8.370 nan 0.000 0.484 20 G N 2.081 110.392 108.800 -0.816 0.000 2.519 20 G HA2 0.491 4.450 3.960 -0.002 0.000 0.307 20 G HA3 0.491 4.450 3.960 -0.002 0.000 0.307 20 G C -1.578 172.850 174.900 -0.786 0.000 1.266 20 G CA -0.626 43.820 45.100 -1.090 0.000 0.970 20 G HN 0.457 nan 8.290 nan 0.000 0.481 21 D N 0.540 120.717 120.400 -0.372 0.000 2.478 21 D HA 0.335 4.974 4.640 -0.002 0.000 0.240 21 D C -1.286 175.035 176.300 0.034 0.000 1.364 21 D CA -0.242 53.699 54.000 -0.098 0.000 0.987 21 D CB 1.840 42.592 40.800 -0.080 0.000 1.328 21 D HN 0.181 nan 8.370 nan 0.000 0.584 22 V N 4.564 124.574 119.914 0.160 0.000 2.350 22 V HA 0.306 4.425 4.120 -0.002 0.000 0.285 22 V C 0.397 176.619 176.094 0.213 0.000 1.014 22 V CA -0.763 61.630 62.300 0.156 0.000 0.831 22 V CB 1.001 32.832 31.823 0.013 0.000 1.000 22 V HN 0.673 nan 8.190 nan 0.000 0.433 23 N N 4.104 122.936 118.700 0.220 0.000 2.721 23 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 23 N C 1.195 176.720 175.510 0.025 0.000 1.072 23 N CA 1.771 54.928 53.050 0.178 0.000 0.710 23 N CB -1.000 37.646 38.487 0.265 0.000 0.993 23 N HN 1.423 nan 8.380 nan 0.000 0.547 24 G N -2.188 106.613 108.800 0.001 0.000 2.179 24 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.260 24 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.260 24 G C -0.168 174.643 174.900 -0.149 0.000 0.977 24 G CA 0.456 45.501 45.100 -0.092 0.000 0.641 24 G HN 0.714 nan 8.290 nan 0.000 0.533 25 H N 1.386 120.483 119.070 0.045 0.000 2.846 25 H HA 0.515 5.070 4.556 -0.002 0.000 0.278 25 H C 0.591 176.005 175.328 0.144 0.000 1.117 25 H CA 0.144 56.229 56.048 0.063 0.000 1.406 25 H CB 0.615 30.392 29.762 0.024 0.000 1.445 25 H HN 0.282 nan 8.280 nan 0.000 0.469 26 K N 3.767 124.280 120.400 0.187 0.000 2.118 26 K HA 0.466 4.785 4.320 -0.002 0.000 0.267 26 K C -0.852 175.886 176.600 0.230 0.000 0.991 26 K CA -0.647 55.705 56.287 0.108 0.000 0.916 26 K CB 1.271 33.775 32.500 0.006 0.000 1.041 26 K HN 0.476 nan 8.250 nan 0.000 0.455 27 F N -2.539 117.385 119.950 -0.044 0.000 2.741 27 F HA 0.559 5.085 4.527 -0.002 0.000 0.311 27 F C -1.257 174.515 175.800 -0.047 0.000 1.149 27 F CA -0.996 56.973 58.000 -0.052 0.000 0.930 27 F CB 1.243 40.185 39.000 -0.096 0.000 1.312 27 F HN 0.282 nan 8.300 nan 0.000 0.450 28 S N 0.645 116.423 115.700 0.130 0.000 2.569 28 S HA 0.860 5.329 4.470 -0.002 0.000 0.280 28 S C -1.526 173.189 174.600 0.192 0.000 1.111 28 S CA -0.793 57.441 58.200 0.056 0.000 0.887 28 S CB 2.211 65.427 63.200 0.027 0.000 1.095 28 S HN 0.665 nan 8.310 nan 0.000 0.476 29 V N 1.574 121.599 119.914 0.184 0.000 2.709 29 V HA 0.715 4.834 4.120 -0.002 0.000 0.308 29 V C -0.339 175.908 176.094 0.254 0.000 1.062 29 V CA -0.551 61.918 62.300 0.281 0.000 0.901 29 V CB 2.105 34.127 31.823 0.332 0.000 1.003 29 V HN 0.817 nan 8.190 nan 0.000 0.425 30 S N 2.136 118.003 115.700 0.278 0.000 2.503 30 S HA 0.909 5.378 4.470 -0.002 0.000 0.301 30 S C -0.148 174.612 174.600 0.267 0.000 1.087 30 S CA 0.044 58.377 58.200 0.221 0.000 1.042 30 S CB 1.632 64.911 63.200 0.132 0.000 1.043 30 S HN 1.210 nan 8.310 nan 0.000 0.489 31 G N 2.102 111.010 108.800 0.180 0.000 2.612 31 G HA2 0.677 4.636 3.960 -0.002 0.000 0.298 31 G HA3 0.677 4.636 3.960 -0.002 0.000 0.298 31 G C -1.862 172.937 174.900 -0.167 0.000 1.336 31 G CA -0.657 44.371 45.100 -0.120 0.000 0.953 31 G HN 0.638 nan 8.290 nan 0.000 0.482 32 E N -0.634 119.393 120.200 -0.288 0.000 2.356 32 E HA 0.704 5.053 4.350 -0.002 0.000 0.275 32 E C -0.044 176.404 176.600 -0.253 0.000 0.904 32 E CA -0.739 55.541 56.400 -0.199 0.000 0.757 32 E CB 2.739 32.363 29.700 -0.126 0.000 1.232 32 E HN 0.963 nan 8.360 nan 0.000 0.442 33 G N 1.328 110.012 108.800 -0.193 0.000 2.441 33 G HA2 0.337 4.296 3.960 -0.002 0.000 0.225 33 G HA3 0.337 4.296 3.960 -0.002 0.000 0.225 33 G C -1.627 173.170 174.900 -0.171 0.000 1.200 33 G CA -0.481 44.504 45.100 -0.191 0.000 0.947 33 G HN 0.601 nan 8.290 nan 0.000 0.484 34 E N -1.321 118.753 120.200 -0.209 0.000 2.412 34 E HA 0.617 4.966 4.350 -0.002 0.000 0.279 34 E C -0.673 175.704 176.600 -0.371 0.000 0.984 34 E CA -0.822 55.441 56.400 -0.228 0.000 0.788 34 E CB 1.751 31.376 29.700 -0.126 0.000 1.277 34 E HN 1.284 nan 8.360 nan 0.000 0.455 35 G N 0.490 108.977 108.800 -0.521 0.000 2.591 35 G HA2 0.483 4.442 3.960 -0.002 0.000 0.306 35 G HA3 0.483 4.442 3.960 -0.002 0.000 0.306 35 G C -1.611 173.211 174.900 -0.131 0.000 1.334 35 G CA -0.487 44.151 45.100 -0.770 0.000 0.981 35 G HN 0.431 nan 8.290 nan 0.000 0.491 36 D N 1.240 121.684 120.400 0.073 0.000 2.363 36 D HA 0.444 5.083 4.640 -0.002 0.000 0.258 36 D C 1.165 177.653 176.300 0.314 0.000 1.259 36 D CA -0.077 54.079 54.000 0.261 0.000 0.921 36 D CB 1.208 42.163 40.800 0.259 0.000 1.201 36 D HN 0.380 nan 8.370 nan 0.000 0.524 37 A N 1.918 124.985 122.820 0.412 0.000 2.070 37 A HA -0.127 4.192 4.320 -0.002 0.000 0.220 37 A C 1.994 179.643 177.584 0.108 0.000 1.159 37 A CA 1.563 53.775 52.037 0.291 0.000 0.656 37 A CB -0.372 18.781 19.000 0.255 0.000 0.800 37 A HN 0.515 nan 8.150 nan 0.000 0.453 38 T N -1.172 113.382 114.554 -0.001 0.000 2.778 38 T HA -0.184 4.165 4.350 -0.002 0.000 0.269 38 T C 1.027 175.412 174.700 -0.523 0.000 1.050 38 T CA 1.942 63.847 62.100 -0.324 0.000 1.137 38 T CB -0.397 68.162 68.868 -0.515 0.000 0.860 38 T HN 0.690 nan 8.240 nan 0.000 0.468 39 Y N -0.334 120.051 120.300 0.142 0.000 2.481 39 Y HA 0.461 5.010 4.550 -0.002 0.000 0.247 39 Y C 1.694 177.717 175.900 0.206 0.000 1.151 39 Y CA -0.656 57.538 58.100 0.157 0.000 1.238 39 Y CB 0.011 38.572 38.460 0.169 0.000 1.179 39 Y HN 0.221 nan 8.280 nan 0.000 0.524 40 G N 1.418 110.357 108.800 0.233 0.000 2.225 40 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.267 40 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.267 40 G C 0.147 175.149 174.900 0.169 0.000 1.024 40 G CA 0.490 45.713 45.100 0.204 0.000 0.784 40 G HN 0.365 nan 8.290 nan 0.000 0.507 41 K N -0.305 120.168 120.400 0.122 0.000 2.244 41 K HA 0.724 5.043 4.320 -0.002 0.000 0.260 41 K C -0.534 175.926 176.600 -0.233 0.000 0.951 41 K CA -0.983 55.205 56.287 -0.164 0.000 0.826 41 K CB 0.667 33.179 32.500 0.020 0.000 1.108 41 K HN 0.087 nan 8.250 nan 0.000 0.433 42 L N 2.800 123.796 121.223 -0.379 0.000 2.386 42 L HA 0.441 4.780 4.340 -0.002 0.000 0.271 42 L C -0.536 176.158 176.870 -0.292 0.000 0.993 42 L CA -0.612 54.037 54.840 -0.317 0.000 0.819 42 L CB 2.146 44.054 42.059 -0.251 0.000 1.294 42 L HN 0.725 nan 8.230 nan 0.000 0.414 43 T N 1.212 115.621 114.554 -0.241 0.000 2.809 43 T HA 0.882 5.231 4.350 -0.002 0.000 0.284 43 T C -0.618 173.962 174.700 -0.200 0.000 0.992 43 T CA -0.592 61.394 62.100 -0.190 0.000 0.957 43 T CB 0.806 69.582 68.868 -0.154 0.000 0.942 43 T HN 0.366 nan 8.240 nan 0.000 0.439 44 L N 1.894 122.999 121.223 -0.197 0.000 2.434 44 L HA 0.695 5.034 4.340 -0.002 0.000 0.260 44 L C -0.585 176.070 176.870 -0.359 0.000 0.983 44 L CA -1.009 53.631 54.840 -0.335 0.000 0.820 44 L CB 2.845 44.685 42.059 -0.366 0.000 1.361 44 L HN 0.648 nan 8.230 nan 0.000 0.410 45 K N 1.813 121.910 120.400 -0.505 0.000 2.471 45 K HA 0.650 4.969 4.320 -0.002 0.000 0.252 45 K C -1.849 174.433 176.600 -0.530 0.000 0.938 45 K CA -0.405 55.667 56.287 -0.358 0.000 0.796 45 K CB 1.419 33.811 32.500 -0.179 0.000 1.161 45 K HN 0.328 nan 8.250 nan 0.000 0.425 46 F N 4.055 123.967 119.950 -0.063 0.000 2.492 46 F HA 0.535 5.062 4.527 -0.001 0.000 0.327 46 F C 0.080 175.891 175.800 0.018 0.000 1.079 46 F CA -1.077 56.921 58.000 -0.003 0.000 0.967 46 F CB 1.401 40.414 39.000 0.022 0.000 1.169 46 F HN 0.153 nan 8.300 nan 0.000 0.472 47 I N 1.924 122.714 120.570 0.366 0.000 2.498 47 I HA 0.153 4.322 4.170 -0.002 0.000 0.290 47 I C -0.685 175.720 176.117 0.480 0.000 1.032 47 I CA -0.831 60.680 61.300 0.352 0.000 1.073 47 I CB 1.610 39.726 38.000 0.195 0.000 1.251 47 I HN 0.605 nan 8.210 nan 0.000 0.426 48 C N 6.127 125.741 119.300 0.523 0.000 2.442 48 C HA 0.266 4.725 4.460 -0.002 0.000 0.362 48 C C 1.834 176.954 174.990 0.217 0.000 1.242 48 C CA -0.003 59.212 59.018 0.329 0.000 1.741 48 C CB -0.863 27.001 27.740 0.206 0.000 2.378 48 C HN 0.972 nan 8.230 nan 0.000 0.549 49 T N 0.801 115.464 114.554 0.181 0.000 3.100 49 T HA -0.058 4.291 4.350 -0.002 0.000 0.253 49 T C 1.223 175.982 174.700 0.098 0.000 1.118 49 T CA 1.223 63.398 62.100 0.126 0.000 1.058 49 T CB -0.357 68.577 68.868 0.109 0.000 0.953 49 T HN 0.833 nan 8.240 nan 0.000 0.515 50 T N -2.181 112.436 114.554 0.106 0.000 3.086 50 T HA 0.610 4.958 4.350 -0.002 0.000 0.250 50 T C 1.336 176.078 174.700 0.070 0.000 1.074 50 T CA 0.177 62.328 62.100 0.085 0.000 0.988 50 T CB 0.131 69.060 68.868 0.101 0.000 0.988 50 T HN 0.829 nan 8.240 nan 0.000 0.530 51 G N 1.527 110.370 108.800 0.071 0.000 2.390 51 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.202 51 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.202 51 G C -1.098 173.825 174.900 0.038 0.000 1.210 51 G CA -0.548 44.583 45.100 0.051 0.000 1.271 51 G HN 0.530 nan 8.290 nan 0.000 0.543 52 K N 0.506 120.905 120.400 -0.002 0.000 2.298 52 K HA 0.551 4.870 4.320 -0.002 0.000 0.280 52 K C -0.094 176.424 176.600 -0.137 0.000 1.032 52 K CA -0.625 55.629 56.287 -0.054 0.000 0.958 52 K CB 0.912 33.367 32.500 -0.075 0.000 0.978 52 K HN 0.495 nan 8.250 nan 0.000 0.472 53 L N 7.549 128.623 121.223 -0.248 0.000 2.410 53 L HA 0.166 4.505 4.340 -0.002 0.000 0.273 53 L C -1.762 174.852 176.870 -0.425 0.000 1.144 53 L CA -1.070 53.460 54.840 -0.517 0.000 0.863 53 L CB 0.977 42.500 42.059 -0.893 0.000 1.140 53 L HN 0.645 nan 8.230 nan 0.000 0.463 54 P HA 0.038 nan 4.420 nan 0.000 0.255 54 P C -0.511 176.465 177.300 -0.540 0.000 1.248 54 P CA 0.363 63.223 63.100 -0.399 0.000 0.807 54 P CB 0.185 31.646 31.700 -0.398 0.000 1.150 55 V N -4.879 114.662 119.914 -0.622 0.000 3.102 55 V HA 0.722 4.841 4.120 -0.002 0.000 0.312 55 V C -3.250 172.577 176.094 -0.444 0.000 1.135 55 V CA -3.347 58.568 62.300 -0.641 0.000 1.022 55 V CB 1.581 33.064 31.823 -0.566 0.000 1.056 55 V HN -0.343 nan 8.190 nan 0.000 0.436 56 P HA 0.251 nan 4.420 nan 0.000 0.276 56 P C -0.123 177.124 177.300 -0.088 0.000 1.230 56 P CA 0.122 63.160 63.100 -0.104 0.000 0.776 56 P CB 0.474 32.127 31.700 -0.079 0.000 0.888 57 W N 4.192 125.511 121.300 0.032 0.000 2.305 57 W HA -0.166 4.493 4.660 -0.002 0.000 0.308 57 W C -0.679 175.864 176.519 0.040 0.000 1.226 57 W CA 1.592 58.970 57.345 0.055 0.000 1.253 57 W CB -2.455 27.115 29.460 0.183 0.000 1.146 57 W HN 0.545 nan 8.180 nan 0.000 0.507 58 P HA -0.181 nan 4.420 nan 0.000 0.219 58 P C 1.610 179.010 177.300 0.168 0.000 1.146 58 P CA 2.704 65.901 63.100 0.161 0.000 0.808 58 P CB -0.527 31.229 31.700 0.093 0.000 0.779 59 T N -3.874 110.702 114.554 0.037 0.000 3.072 59 T HA -0.007 4.342 4.350 -0.002 0.000 0.266 59 T C 1.478 176.426 174.700 0.415 0.000 1.127 59 T CA 0.781 63.005 62.100 0.207 0.000 1.107 59 T CB -0.924 68.002 68.868 0.097 0.000 0.910 59 T HN 0.072 nan 8.240 nan 0.000 0.513 60 L N 0.178 121.556 121.223 0.258 0.000 2.554 60 L HA 0.230 4.569 4.340 -0.002 0.000 0.225 60 L C 2.533 179.499 176.870 0.161 0.000 1.104 60 L CA -0.083 54.875 54.840 0.196 0.000 0.866 60 L CB -0.106 41.995 42.059 0.070 0.000 1.047 60 L HN 0.120 nan 8.230 nan 0.000 0.468 61 V N 0.621 120.647 119.914 0.186 0.000 2.252 61 V HA -0.346 3.773 4.120 -0.002 0.000 0.249 61 V C 2.820 178.998 176.094 0.141 0.000 1.056 61 V CA 2.775 65.145 62.300 0.116 0.000 1.022 61 V CB -1.039 30.868 31.823 0.140 0.000 0.641 61 V HN 0.684 nan 8.190 nan 0.000 0.445 62 T N -3.105 111.596 114.554 0.245 0.000 2.833 62 T HA -0.213 4.136 4.350 -0.002 0.000 0.269 62 T C 1.737 176.591 174.700 0.257 0.000 1.054 62 T CA 2.076 64.340 62.100 0.274 0.000 1.135 62 T CB -0.651 68.474 68.868 0.429 0.000 0.869 62 T HN 0.472 nan 8.240 nan 0.000 0.466 63 T N 1.891 116.589 114.554 0.240 0.000 2.770 63 T HA 0.271 4.620 4.350 -0.002 0.000 0.263 63 T C 1.014 175.793 174.700 0.131 0.000 1.039 63 T CA 0.411 62.624 62.100 0.189 0.000 1.142 63 T CB -0.388 68.575 68.868 0.159 0.000 0.868 63 T HN 0.301 nan 8.240 nan 0.000 0.435 69 Q N 0.390 120.140 119.800 -0.083 0.000 2.488 69 Q HA -0.046 4.293 4.340 -0.002 0.000 0.211 69 Q C 2.107 177.734 176.000 -0.623 0.000 0.967 69 Q CA 1.544 57.053 55.803 -0.491 0.000 0.926 69 Q CB 0.041 28.199 28.738 -0.968 0.000 0.992 69 Q HN 1.128 nan 8.270 nan 0.000 0.506 70 C N -1.268 117.837 119.300 -0.325 0.000 2.413 70 C HA -0.049 4.410 4.460 -0.002 0.000 0.292 70 C C 1.557 176.091 174.990 -0.759 0.000 1.435 70 C CA -0.169 58.570 59.018 -0.465 0.000 1.791 70 C CB -1.406 26.073 27.740 -0.435 0.000 1.784 70 C HN 0.259 nan 8.230 nan 0.000 0.548 71 F N 1.861 121.708 119.950 -0.172 0.000 2.732 71 F HA 0.467 4.993 4.527 -0.002 0.000 0.303 71 F C 1.751 177.518 175.800 -0.055 0.000 1.110 71 F CA -0.047 57.911 58.000 -0.069 0.000 1.355 71 F CB -0.723 38.291 39.000 0.023 0.000 1.081 71 F HN 0.212 nan 8.300 nan 0.000 0.565 72 A N 1.157 123.989 122.820 0.020 0.000 2.531 72 A HA 0.117 4.436 4.320 -0.002 0.000 0.236 72 A C 0.793 178.431 177.584 0.089 0.000 1.062 72 A CA -0.347 51.709 52.037 0.032 0.000 0.760 72 A CB 0.027 19.039 19.000 0.021 0.000 0.995 72 A HN 0.387 nan 8.150 nan 0.000 0.501 73 R N 2.143 122.666 120.500 0.039 0.000 2.242 73 R HA 0.248 4.587 4.340 -0.002 0.000 0.334 73 R C -1.553 174.711 176.300 -0.059 0.000 1.071 73 R CA -0.035 56.084 56.100 0.031 0.000 0.922 73 R CB -0.003 30.311 30.300 0.023 0.000 1.023 73 R HN 0.673 nan 8.270 nan 0.000 0.458 74 Y N 6.481 126.750 120.300 -0.053 0.000 2.350 74 Y HA 0.261 4.809 4.550 -0.002 0.000 0.340 74 Y C -1.742 174.103 175.900 -0.092 0.000 1.006 74 Y CA -2.295 55.755 58.100 -0.083 0.000 1.166 74 Y CB 1.144 39.553 38.460 -0.085 0.000 1.168 74 Y HN 0.586 nan 8.280 nan 0.000 0.502 75 P HA -0.094 nan 4.420 nan 0.000 0.267 75 P C 0.492 177.777 177.300 -0.024 0.000 1.201 75 P CA 0.362 63.439 63.100 -0.039 0.000 0.775 75 P CB 0.825 32.474 31.700 -0.085 0.000 0.854 76 D N 1.413 121.843 120.400 0.050 0.000 2.149 76 D HA -0.273 4.366 4.640 -0.002 0.000 0.194 76 D C 1.505 177.840 176.300 0.058 0.000 1.001 76 D CA 1.493 55.527 54.000 0.056 0.000 0.849 76 D CB -0.250 40.594 40.800 0.074 0.000 0.939 76 D HN 0.577 nan 8.370 nan 0.000 0.449 77 H N -0.686 118.404 119.070 0.033 0.000 2.559 77 H HA 0.030 4.585 4.556 -0.002 0.000 0.273 77 H C 1.151 176.526 175.328 0.079 0.000 1.000 77 H CA 0.599 56.671 56.048 0.040 0.000 1.195 77 H CB -0.294 29.484 29.762 0.027 0.000 1.368 77 H HN 0.329 nan 8.280 nan 0.000 0.592 78 M N 0.339 119.752 119.600 -0.312 0.000 2.346 78 M HA 0.129 4.608 4.480 -0.002 0.000 0.280 78 M C 1.169 177.505 176.300 0.060 0.000 1.075 78 M CA -0.264 54.983 55.300 -0.088 0.000 0.989 78 M CB 0.649 33.116 32.600 -0.222 0.000 1.447 78 M HN -0.087 nan 8.290 nan 0.000 0.511 79 K N 1.340 121.728 120.400 -0.021 0.000 2.152 79 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 79 K C 1.899 178.380 176.600 -0.199 0.000 1.048 79 K CA 1.182 57.417 56.287 -0.087 0.000 0.933 79 K CB -0.314 32.148 32.500 -0.064 0.000 0.721 79 K HN 0.554 nan 8.250 nan 0.000 0.447 80 Q N 0.102 119.756 119.800 -0.245 0.000 2.515 80 Q HA -0.112 4.227 4.340 -0.002 0.000 0.212 80 Q C 0.348 175.995 176.000 -0.589 0.000 0.970 80 Q CA 1.134 56.703 55.803 -0.391 0.000 0.941 80 Q CB -0.060 28.431 28.738 -0.410 0.000 0.998 80 Q HN 0.454 nan 8.270 nan 0.000 0.518 81 H N 0.186 119.136 119.070 -0.199 0.000 2.592 81 H HA 0.195 4.750 4.556 -0.002 0.000 0.279 81 H C -0.543 174.582 175.328 -0.339 0.000 1.089 81 H CA -0.232 55.688 56.048 -0.213 0.000 1.150 81 H CB 0.684 30.278 29.762 -0.280 0.000 1.575 81 H HN 0.222 nan 8.280 nan 0.000 0.547 82 D N 0.947 121.027 120.400 -0.533 0.000 2.500 82 D HA -0.045 4.594 4.640 -0.002 0.000 0.219 82 D C 1.018 177.111 176.300 -0.345 0.000 1.137 82 D CA -0.566 52.947 54.000 -0.810 0.000 0.946 82 D CB -0.310 39.804 40.800 -1.144 0.000 1.022 82 D HN 0.061 nan 8.370 nan 0.000 0.518 83 F N 3.482 123.205 119.950 -0.378 0.000 2.134 83 F HA -0.148 4.378 4.527 -0.002 0.000 0.299 83 F C 1.171 176.775 175.800 -0.327 0.000 1.097 83 F CA 1.416 59.182 58.000 -0.389 0.000 1.264 83 F CB -0.249 38.417 39.000 -0.557 0.000 1.001 83 F HN 0.232 nan 8.300 nan 0.000 0.479 84 F N 1.119 120.920 119.950 -0.249 0.000 2.069 84 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 84 F C 2.389 178.050 175.800 -0.231 0.000 1.113 84 F CA 1.909 59.750 58.000 -0.265 0.000 1.214 84 F CB -1.027 37.924 39.000 -0.081 0.000 0.978 84 F HN -0.136 nan 8.300 nan 0.000 0.474 85 K N 0.170 120.498 120.400 -0.120 0.000 2.155 85 K HA -0.089 4.230 4.320 -0.002 0.000 0.203 85 K C 2.244 178.798 176.600 -0.075 0.000 1.052 85 K CA 1.347 57.544 56.287 -0.149 0.000 0.948 85 K CB -0.398 31.935 32.500 -0.278 0.000 0.728 85 K HN 0.313 nan 8.250 nan 0.000 0.448 86 S N 0.979 116.552 115.700 -0.211 0.000 2.442 86 S HA -0.076 4.393 4.470 -0.002 0.000 0.236 86 S C 2.090 176.575 174.600 -0.191 0.000 1.007 86 S CA 0.905 58.988 58.200 -0.196 0.000 0.965 86 S CB -0.124 62.934 63.200 -0.237 0.000 0.773 86 S HN 0.265 nan 8.310 nan 0.000 0.504 87 A N 1.019 123.670 122.820 -0.282 0.000 2.206 87 A HA 0.390 4.709 4.320 -0.002 0.000 0.211 87 A C 1.019 178.610 177.584 0.013 0.000 1.158 87 A CA 0.201 52.135 52.037 -0.172 0.000 0.761 87 A CB -0.337 18.509 19.000 -0.257 0.000 0.801 87 A HN 0.499 nan 8.150 nan 0.000 0.473 88 M N -0.031 119.619 119.600 0.083 0.000 2.288 88 M HA 0.234 4.713 4.480 -0.002 0.000 0.334 88 M C -1.727 174.629 176.300 0.094 0.000 1.150 88 M CA -2.410 53.002 55.300 0.188 0.000 1.118 88 M CB 0.360 33.221 32.600 0.435 0.000 1.501 88 M HN -0.042 nan 8.290 nan 0.000 0.462 89 P HA 0.034 nan 4.420 nan 0.000 0.240 89 P C 0.549 177.945 177.300 0.159 0.000 1.190 89 P CA 0.898 64.100 63.100 0.169 0.000 0.781 89 P CB 0.244 31.944 31.700 0.000 0.000 0.931 90 E N 0.178 120.429 120.200 0.085 0.000 2.150 90 E HA 0.121 4.470 4.350 -0.002 0.000 0.193 90 E C 1.156 177.789 176.600 0.056 0.000 0.985 90 E CA 0.815 57.253 56.400 0.063 0.000 0.814 90 E CB -0.347 29.381 29.700 0.046 0.000 0.752 90 E HN 0.276 nan 8.360 nan 0.000 0.466 91 G N -0.076 108.759 108.800 0.058 0.000 2.610 91 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.304 91 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.304 91 G C -1.153 173.794 174.900 0.079 0.000 1.309 91 G CA -0.451 44.640 45.100 -0.015 0.000 0.906 91 G HN 0.228 nan 8.290 nan 0.000 0.521 92 Y N -3.042 117.325 120.300 0.112 0.000 2.588 92 Y HA 0.758 5.308 4.550 -0.001 0.000 0.343 92 Y C -0.123 175.876 175.900 0.164 0.000 1.065 92 Y CA -1.613 56.590 58.100 0.171 0.000 1.038 92 Y CB 1.137 39.773 38.460 0.294 0.000 1.297 92 Y HN 0.728 nan 8.280 nan 0.000 0.467 93 V N 2.744 122.888 119.914 0.384 0.000 2.465 93 V HA 0.339 4.458 4.120 -0.002 0.000 0.279 93 V C -0.408 175.913 176.094 0.379 0.000 1.045 93 V CA -0.462 62.009 62.300 0.285 0.000 0.938 93 V CB 1.160 33.092 31.823 0.183 0.000 0.986 93 V HN 0.845 nan 8.190 nan 0.000 0.467 94 Q N 3.748 123.760 119.800 0.353 0.000 2.333 94 Q HA 0.505 4.844 4.340 -0.002 0.000 0.268 94 Q C -0.896 175.230 176.000 0.209 0.000 1.007 94 Q CA -0.468 55.529 55.803 0.323 0.000 0.810 94 Q CB 1.594 30.587 28.738 0.424 0.000 1.264 94 Q HN 0.813 nan 8.270 nan 0.000 0.452 95 E N 3.059 123.359 120.200 0.166 0.000 2.238 95 E HA 0.568 4.917 4.350 -0.002 0.000 0.267 95 E C -1.039 175.634 176.600 0.121 0.000 0.887 95 E CA -0.826 55.648 56.400 0.124 0.000 0.769 95 E CB 2.075 31.830 29.700 0.093 0.000 1.187 95 E HN 0.442 nan 8.360 nan 0.000 0.416 96 R N 0.780 121.339 120.500 0.097 0.000 2.808 96 R HA 0.517 4.856 4.340 -0.002 0.000 0.272 96 R C -1.099 175.203 176.300 0.003 0.000 0.995 96 R CA -0.846 55.296 56.100 0.071 0.000 0.917 96 R CB 2.410 32.760 30.300 0.083 0.000 1.217 96 R HN 0.404 nan 8.270 nan 0.000 0.471 97 T N 2.326 116.849 114.554 -0.051 0.000 2.807 97 T HA 0.523 4.872 4.350 -0.002 0.000 0.279 97 T C -0.062 174.412 174.700 -0.377 0.000 0.993 97 T CA -0.500 61.449 62.100 -0.253 0.000 0.970 97 T CB 0.958 69.594 68.868 -0.388 0.000 0.950 97 T HN 0.312 nan 8.240 nan 0.000 0.441 98 I N 3.484 123.755 120.570 -0.498 0.000 2.382 98 I HA 0.375 4.544 4.170 -0.002 0.000 0.285 98 I C -0.900 174.809 176.117 -0.680 0.000 1.007 98 I CA -0.727 60.164 61.300 -0.682 0.000 1.142 98 I CB 0.933 38.460 38.000 -0.788 0.000 1.289 98 I HN 0.559 nan 8.210 nan 0.000 0.453 99 F N 6.005 125.742 119.950 -0.356 0.000 2.390 99 F HA 0.377 4.903 4.527 -0.001 0.000 0.361 99 F C 0.004 175.594 175.800 -0.349 0.000 1.124 99 F CA -0.462 57.398 58.000 -0.232 0.000 1.149 99 F CB 0.385 39.335 39.000 -0.082 0.000 1.160 99 F HN 0.247 nan 8.300 nan 0.000 0.501 100 F N 3.247 123.198 119.950 0.003 0.000 2.444 100 F HA 0.191 4.717 4.527 -0.002 0.000 0.360 100 F C 0.774 176.583 175.800 0.014 0.000 1.106 100 F CA -0.763 57.239 58.000 0.005 0.000 1.170 100 F CB 0.529 39.530 39.000 0.002 0.000 1.113 100 F HN 0.353 nan 8.300 nan 0.000 0.521 101 K N 4.114 124.605 120.400 0.152 0.000 2.484 101 K HA -0.084 4.235 4.320 -0.002 0.000 0.280 101 K C 0.204 176.854 176.600 0.083 0.000 1.013 101 K CA 0.307 56.646 56.287 0.087 0.000 1.029 101 K CB 0.193 32.730 32.500 0.062 0.000 0.902 101 K HN 0.730 nan 8.250 nan 0.000 0.481 102 D N 1.832 122.256 120.400 0.040 0.000 2.911 102 D HA -0.217 4.422 4.640 -0.002 0.000 0.227 102 D C -0.384 175.926 176.300 0.018 0.000 1.164 102 D CA 1.343 55.357 54.000 0.023 0.000 0.782 102 D CB -0.460 40.355 40.800 0.026 0.000 1.094 102 D HN 0.704 nan 8.370 nan 0.000 0.425 103 D N -2.045 118.357 120.400 0.003 0.000 3.309 103 D HA 0.518 5.157 4.640 -0.002 0.000 0.335 103 D C 0.561 176.701 176.300 -0.267 0.000 1.393 103 D CA 0.284 54.239 54.000 -0.075 0.000 0.963 103 D CB 0.542 41.356 40.800 0.023 0.000 1.431 103 D HN 0.008 nan 8.370 nan 0.000 0.583 104 G N -0.795 107.503 108.800 -0.837 0.000 2.508 104 G HA2 0.500 4.459 3.960 -0.002 0.000 0.278 104 G HA3 0.500 4.459 3.960 -0.002 0.000 0.278 104 G C -0.530 173.878 174.900 -0.819 0.000 1.389 104 G CA -0.295 44.006 45.100 -1.331 0.000 1.050 104 G HN 0.657 nan 8.290 nan 0.000 0.522 105 N N -2.651 115.745 118.700 -0.508 0.000 2.229 105 N HA 0.465 5.204 4.740 -0.002 0.000 0.298 105 N C -1.768 173.945 175.510 0.338 0.000 1.114 105 N CA -0.831 52.193 53.050 -0.043 0.000 0.776 105 N CB 1.641 40.005 38.487 -0.205 0.000 1.501 105 N HN 0.319 nan 8.380 nan 0.000 0.474 106 Y N 0.289 120.749 120.300 0.267 0.000 2.334 106 Y HA 0.465 5.014 4.550 -0.002 0.000 0.328 106 Y C 0.114 176.001 175.900 -0.021 0.000 1.130 106 Y CA -0.983 57.227 58.100 0.183 0.000 1.163 106 Y CB 1.354 39.946 38.460 0.220 0.000 1.207 106 Y HN 0.386 nan 8.280 nan 0.000 0.471 107 K N 2.074 122.570 120.400 0.160 0.000 2.376 107 K HA 0.541 4.860 4.320 -0.002 0.000 0.257 107 K C -0.632 176.002 176.600 0.057 0.000 0.939 107 K CA -0.724 55.593 56.287 0.051 0.000 0.809 107 K CB 1.862 34.373 32.500 0.017 0.000 1.121 107 K HN 0.746 nan 8.250 nan 0.000 0.425 108 T N 0.028 114.616 114.554 0.055 0.000 2.863 108 T HA 0.529 4.878 4.350 -0.002 0.000 0.285 108 T C -0.566 174.171 174.700 0.062 0.000 1.009 108 T CA -1.015 61.118 62.100 0.054 0.000 0.989 108 T CB 1.996 70.912 68.868 0.081 0.000 1.004 108 T HN 0.582 nan 8.240 nan 0.000 0.455 109 R N 1.205 121.736 120.500 0.053 0.000 2.538 109 R HA 0.714 5.053 4.340 -0.002 0.000 0.292 109 R C -1.580 174.762 176.300 0.069 0.000 1.008 109 R CA -0.617 55.523 56.100 0.067 0.000 0.896 109 R CB 1.595 31.925 30.300 0.050 0.000 1.187 109 R HN 1.019 nan 8.270 nan 0.000 0.440 110 A N 3.573 126.452 122.820 0.099 0.000 2.435 110 A HA 0.517 4.836 4.320 -0.002 0.000 0.304 110 A C -1.309 176.333 177.584 0.097 0.000 1.064 110 A CA -0.768 51.326 52.037 0.095 0.000 0.727 110 A CB 1.785 20.857 19.000 0.121 0.000 1.284 110 A HN 0.770 nan 8.150 nan 0.000 0.415 111 E N 0.742 120.973 120.200 0.052 0.000 2.145 111 E HA 0.512 4.861 4.350 -0.002 0.000 0.270 111 E C -1.358 175.208 176.600 -0.057 0.000 0.906 111 E CA -0.667 55.740 56.400 0.013 0.000 0.761 111 E CB 2.227 31.937 29.700 0.016 0.000 1.116 111 E HN 0.339 nan 8.360 nan 0.000 0.408 112 V N 4.500 124.292 119.914 -0.204 0.000 2.378 112 V HA 0.431 4.550 4.120 -0.002 0.000 0.288 112 V C -0.172 175.711 176.094 -0.352 0.000 1.016 112 V CA -0.542 61.559 62.300 -0.332 0.000 0.840 112 V CB 0.872 32.339 31.823 -0.592 0.000 0.994 112 V HN 0.686 nan 8.190 nan 0.000 0.431 113 K N 3.313 123.582 120.400 -0.217 0.000 2.578 113 K HA 0.611 4.930 4.320 -0.002 0.000 0.287 113 K C -1.577 174.930 176.600 -0.155 0.000 1.010 113 K CA -0.934 55.276 56.287 -0.128 0.000 0.889 113 K CB 1.494 33.972 32.500 -0.036 0.000 1.514 113 K HN 0.195 nan 8.250 nan 0.000 0.424 114 F N 1.415 121.347 119.950 -0.031 0.000 2.399 114 F HA 0.238 4.764 4.527 -0.002 0.000 0.342 114 F C 0.356 176.144 175.800 -0.020 0.000 1.106 114 F CA 0.090 58.072 58.000 -0.030 0.000 1.196 114 F CB 1.119 40.085 39.000 -0.057 0.000 1.163 114 F HN 0.319 nan 8.300 nan 0.000 0.547 115 E N 2.830 123.119 120.200 0.148 0.000 2.183 115 E HA 0.375 4.724 4.350 -0.002 0.000 0.250 115 E C 0.673 177.343 176.600 0.117 0.000 0.901 115 E CA 0.011 56.470 56.400 0.098 0.000 0.741 115 E CB 1.124 30.854 29.700 0.049 0.000 1.182 115 E HN 0.821 nan 8.360 nan 0.000 0.425 116 G N 4.580 113.441 108.800 0.102 0.000 2.556 116 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.283 116 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.283 116 G C 0.393 175.362 174.900 0.115 0.000 1.177 116 G CA 0.304 45.446 45.100 0.070 0.000 0.978 116 G HN 0.522 nan 8.290 nan 0.000 0.554 117 D N 1.397 121.857 120.400 0.100 0.000 2.339 117 D HA 0.225 4.864 4.640 -0.002 0.000 0.217 117 D C 0.880 177.338 176.300 0.264 0.000 1.050 117 D CA 1.080 55.160 54.000 0.134 0.000 0.856 117 D CB 0.138 40.968 40.800 0.050 0.000 0.922 117 D HN 0.335 nan 8.370 nan 0.000 0.518 118 T N 1.644 116.332 114.554 0.223 0.000 2.795 118 T HA 0.234 4.583 4.350 -0.002 0.000 0.282 118 T C -0.050 174.633 174.700 -0.029 0.000 0.980 118 T CA -0.640 61.524 62.100 0.106 0.000 1.012 118 T CB 2.100 70.999 68.868 0.051 0.000 0.936 118 T HN -0.086 nan 8.240 nan 0.000 0.457 119 L N 5.360 126.468 121.223 -0.191 0.000 2.278 119 L HA 0.508 4.847 4.340 -0.002 0.000 0.287 119 L C -0.899 175.884 176.870 -0.144 0.000 1.072 119 L CA -0.247 54.332 54.840 -0.436 0.000 0.819 119 L CB 0.467 42.334 42.059 -0.321 0.000 1.176 119 L HN 0.399 nan 8.230 nan 0.000 0.435 120 V N 5.434 125.260 119.914 -0.147 0.000 2.459 120 V HA 0.393 4.512 4.120 -0.002 0.000 0.295 120 V C -0.057 176.013 176.094 -0.041 0.000 1.029 120 V CA -0.838 61.431 62.300 -0.052 0.000 0.874 120 V CB 1.828 33.631 31.823 -0.032 0.000 0.985 120 V HN 0.775 nan 8.190 nan 0.000 0.438 121 N N 4.220 122.930 118.700 0.017 0.000 2.518 121 N HA 0.407 5.146 4.740 -0.002 0.000 0.254 121 N C -0.686 174.857 175.510 0.055 0.000 0.979 121 N CA -0.504 52.570 53.050 0.040 0.000 0.930 121 N CB 1.025 39.571 38.487 0.097 0.000 1.152 121 N HN 0.598 nan 8.380 nan 0.000 0.505 122 R N 3.376 123.897 120.500 0.035 0.000 2.343 122 R HA 0.570 4.909 4.340 -0.002 0.000 0.320 122 R C -0.513 175.810 176.300 0.038 0.000 0.956 122 R CA -0.559 55.562 56.100 0.035 0.000 0.836 122 R CB 1.224 31.536 30.300 0.021 0.000 1.151 122 R HN 0.504 nan 8.270 nan 0.000 0.450 123 I N 1.375 121.965 120.570 0.034 0.000 2.608 123 I HA 0.313 4.482 4.170 -0.002 0.000 0.295 123 I C -0.236 175.873 176.117 -0.014 0.000 1.049 123 I CA -0.697 60.619 61.300 0.026 0.000 1.063 123 I CB 2.404 40.427 38.000 0.038 0.000 1.248 123 I HN 0.383 nan 8.210 nan 0.000 0.424 124 E N 5.715 125.903 120.200 -0.019 0.000 2.187 124 E HA 0.612 4.961 4.350 -0.002 0.000 0.268 124 E C -1.344 175.217 176.600 -0.066 0.000 0.896 124 E CA -0.805 55.560 56.400 -0.059 0.000 0.766 124 E CB 3.194 32.870 29.700 -0.041 0.000 1.142 124 E HN 0.409 nan 8.360 nan 0.000 0.408 125 L N 2.797 123.940 121.223 -0.134 0.000 2.362 125 L HA 0.566 4.905 4.340 -0.002 0.000 0.275 125 L C -1.343 175.441 176.870 -0.142 0.000 0.998 125 L CA -0.779 53.977 54.840 -0.140 0.000 0.820 125 L CB 1.277 43.203 42.059 -0.221 0.000 1.270 125 L HN 0.261 nan 8.230 nan 0.000 0.415 126 K N 3.158 123.528 120.400 -0.050 0.000 2.463 126 K HA 0.738 5.057 4.320 -0.002 0.000 0.255 126 K C -0.789 175.889 176.600 0.131 0.000 0.942 126 K CA -0.327 55.966 56.287 0.009 0.000 0.814 126 K CB 2.028 34.541 32.500 0.022 0.000 1.122 126 K HN 0.672 nan 8.250 nan 0.000 0.425 127 G N 4.484 113.405 108.800 0.201 0.000 2.461 127 G HA2 0.697 4.656 3.960 -0.002 0.000 0.323 127 G HA3 0.697 4.656 3.960 -0.002 0.000 0.323 127 G C -0.811 174.351 174.900 0.436 0.000 1.229 127 G CA -0.790 44.616 45.100 0.510 0.000 0.941 127 G HN 0.719 nan 8.290 nan 0.000 0.477 128 I N -1.465 119.346 120.570 0.402 0.000 3.074 128 I HA 0.694 4.863 4.170 -0.002 0.000 0.310 128 I C -0.527 175.623 176.117 0.055 0.000 1.153 128 I CA -1.011 60.425 61.300 0.227 0.000 0.993 128 I CB 2.660 40.729 38.000 0.115 0.000 1.237 128 I HN 0.441 nan 8.210 nan 0.000 0.443 129 D N 1.077 121.500 120.400 0.039 0.000 3.041 129 D HA -0.195 4.444 4.640 -0.002 0.000 0.220 129 D C -0.606 175.587 176.300 -0.179 0.000 1.157 129 D CA 1.157 55.118 54.000 -0.066 0.000 0.876 129 D CB -1.307 39.434 40.800 -0.099 0.000 1.107 129 D HN 0.448 nan 8.370 nan 0.000 0.422 130 F N 0.771 120.744 119.950 0.039 0.000 2.418 130 F HA 0.231 4.757 4.527 -0.001 0.000 0.341 130 F C 1.637 177.438 175.800 0.001 0.000 1.120 130 F CA -0.087 57.914 58.000 0.003 0.000 1.232 130 F CB 0.669 39.655 39.000 -0.023 0.000 1.175 130 F HN -0.402 nan 8.300 nan 0.000 0.569 131 K N 1.688 122.177 120.400 0.149 0.000 2.297 131 K HA 0.243 4.562 4.320 -0.002 0.000 0.286 131 K C 1.112 177.760 176.600 0.081 0.000 1.053 131 K CA 0.328 56.667 56.287 0.085 0.000 0.940 131 K CB 1.019 33.548 32.500 0.048 0.000 1.019 131 K HN 0.808 nan 8.250 nan 0.000 0.475 132 E N 2.541 122.780 120.200 0.065 0.000 2.130 132 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 132 E C 1.331 177.936 176.600 0.009 0.000 0.998 132 E CA 2.249 58.676 56.400 0.046 0.000 0.806 132 E CB -0.895 28.836 29.700 0.052 0.000 0.738 132 E HN 0.843 nan 8.360 nan 0.000 0.459 133 D N -0.315 120.092 120.400 0.012 0.000 2.559 133 D HA 0.506 5.145 4.640 -0.002 0.000 0.234 133 D C 0.843 177.142 176.300 -0.001 0.000 1.226 133 D CA 0.433 54.433 54.000 0.001 0.000 0.830 133 D CB 0.018 40.823 40.800 0.008 0.000 1.028 133 D HN 0.645 nan 8.370 nan 0.000 0.492 134 G N -0.345 108.455 108.800 0.001 0.000 2.535 134 G HA2 0.244 4.203 3.960 -0.002 0.000 0.282 134 G HA3 0.244 4.203 3.960 -0.002 0.000 0.282 134 G C 0.881 175.763 174.900 -0.030 0.000 1.350 134 G CA -0.139 44.964 45.100 0.004 0.000 1.039 134 G HN 0.193 nan 8.290 nan 0.000 0.509 135 N N -0.750 117.936 118.700 -0.024 0.000 2.396 135 N HA -0.079 4.660 4.740 -0.002 0.000 0.180 135 N C 1.916 177.339 175.510 -0.146 0.000 1.028 135 N CA 0.469 53.489 53.050 -0.050 0.000 0.893 135 N CB 0.043 38.527 38.487 -0.005 0.000 0.967 135 N HN 0.264 nan 8.380 nan 0.000 0.440 136 I N 0.782 121.227 120.570 -0.209 0.000 2.405 136 I HA -0.019 4.150 4.170 -0.002 0.000 0.236 136 I C 2.243 178.050 176.117 -0.517 0.000 1.071 136 I CA 0.546 61.600 61.300 -0.411 0.000 1.398 136 I CB -1.355 36.306 38.000 -0.564 0.000 1.162 136 I HN -0.016 nan 8.210 nan 0.000 0.432 137 L N 0.686 121.669 121.223 -0.399 0.000 2.275 137 L HA -0.055 4.284 4.340 -0.002 0.000 0.215 137 L C 2.168 178.826 176.870 -0.355 0.000 1.119 137 L CA 1.129 55.711 54.840 -0.429 0.000 0.790 137 L CB -0.805 41.107 42.059 -0.245 0.000 0.919 137 L HN 0.357 nan 8.230 nan 0.000 0.443 138 G N -2.772 105.895 108.800 -0.222 0.000 2.985 138 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.209 138 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.209 138 G C 0.273 175.160 174.900 -0.023 0.000 1.165 138 G CA -0.275 44.768 45.100 -0.094 0.000 0.776 138 G HN 0.536 nan 8.290 nan 0.000 0.541 139 H N -0.293 118.704 119.070 -0.121 0.000 2.672 139 H HA -0.113 4.442 4.556 -0.002 0.000 0.325 139 H C 0.637 175.928 175.328 -0.060 0.000 1.158 139 H CA 1.274 57.258 56.048 -0.107 0.000 1.134 139 H CB -1.174 28.523 29.762 -0.110 0.000 1.553 139 H HN 0.495 nan 8.280 nan 0.000 0.419 140 K N 0.643 121.052 120.400 0.016 0.000 2.373 140 K HA 0.284 4.603 4.320 -0.002 0.000 0.202 140 K C 0.746 177.367 176.600 0.035 0.000 1.025 140 K CA -0.032 56.271 56.287 0.027 0.000 1.115 140 K CB 1.147 33.655 32.500 0.014 0.000 0.858 140 K HN 0.155 nan 8.250 nan 0.000 0.525 141 L N 1.975 123.218 121.223 0.033 0.000 2.307 141 L HA 0.215 4.554 4.340 -0.002 0.000 0.282 141 L C 0.692 177.619 176.870 0.095 0.000 1.051 141 L CA -0.790 54.081 54.840 0.051 0.000 0.804 141 L CB 0.910 42.964 42.059 -0.008 0.000 1.197 141 L HN 0.060 nan 8.230 nan 0.000 0.431 142 E N 1.149 121.414 120.200 0.110 0.000 2.425 142 E HA -0.053 4.296 4.350 -0.002 0.000 0.258 142 E C -1.100 175.618 176.600 0.197 0.000 1.151 142 E CA 0.189 56.671 56.400 0.137 0.000 0.958 142 E CB 0.642 30.410 29.700 0.113 0.000 0.968 142 E HN 0.340 nan 8.360 nan 0.000 0.451 143 Y N 3.314 123.652 120.300 0.062 0.000 2.712 143 Y HA 0.189 4.738 4.550 -0.002 0.000 0.328 143 Y C -0.414 175.521 175.900 0.057 0.000 0.995 143 Y CA -0.441 57.698 58.100 0.065 0.000 1.283 143 Y CB -0.031 38.456 38.460 0.045 0.000 1.092 143 Y HN 0.486 nan 8.280 nan 0.000 0.519 144 N N 2.907 121.540 118.700 -0.112 0.000 3.243 144 N HA 0.543 5.282 4.740 -0.002 0.000 0.280 144 N C -1.417 174.039 175.510 -0.089 0.000 1.545 144 N CA -0.629 52.383 53.050 -0.064 0.000 0.854 144 N CB 0.913 39.418 38.487 0.030 0.000 1.612 144 N HN 0.491 nan 8.380 nan 0.000 0.577 145 A N 0.127 122.924 122.820 -0.037 0.000 2.483 145 A HA 0.475 4.794 4.320 -0.002 0.000 0.238 145 A C 0.087 177.669 177.584 -0.003 0.000 1.070 145 A CA -0.058 51.964 52.037 -0.024 0.000 0.770 145 A CB -0.433 18.568 19.000 0.000 0.000 1.008 145 A HN 0.544 nan 8.150 nan 0.000 0.497 146 I N 1.631 122.200 120.570 -0.001 0.000 2.465 146 I HA 0.452 4.621 4.170 -0.002 0.000 0.291 146 I C -0.062 176.048 176.117 -0.012 0.000 1.014 146 I CA -0.195 61.105 61.300 0.001 0.000 1.093 146 I CB 2.225 40.238 38.000 0.021 0.000 1.267 146 I HN 0.718 nan 8.210 nan 0.000 0.431 147 S N 4.163 119.848 115.700 -0.025 0.000 2.614 147 S HA 0.686 5.155 4.470 -0.002 0.000 0.275 147 S C -1.294 173.272 174.600 -0.057 0.000 1.161 147 S CA -0.739 57.440 58.200 -0.035 0.000 0.969 147 S CB 2.671 65.863 63.200 -0.014 0.000 1.059 147 S HN 0.665 nan 8.310 nan 0.000 0.482 148 D N 0.684 121.027 120.400 -0.095 0.000 2.779 148 D HA 0.365 5.004 4.640 -0.002 0.000 0.331 148 D C -1.629 174.551 176.300 -0.201 0.000 1.331 148 D CA -0.461 53.469 54.000 -0.115 0.000 0.866 148 D CB 1.873 42.627 40.800 -0.076 0.000 1.409 148 D HN 0.544 nan 8.370 nan 0.000 0.486 149 N N 0.240 118.781 118.700 -0.265 0.000 2.392 149 N HA 0.347 5.086 4.740 -0.002 0.000 0.283 149 N C -0.739 174.386 175.510 -0.641 0.000 1.003 149 N CA -0.288 52.480 53.050 -0.470 0.000 0.892 149 N CB 2.120 40.141 38.487 -0.775 0.000 1.193 149 N HN 0.056 nan 8.380 nan 0.000 0.487 150 V N 3.676 123.222 119.914 -0.613 0.000 2.353 150 V HA 0.206 4.325 4.120 -0.002 0.000 0.264 150 V C -0.548 175.324 176.094 -0.369 0.000 1.049 150 V CA -0.515 61.455 62.300 -0.550 0.000 0.896 150 V CB -0.779 30.685 31.823 -0.599 0.000 1.025 150 V HN 0.474 nan 8.190 nan 0.000 0.475 151 Y N 5.351 125.672 120.300 0.036 0.000 2.452 151 Y HA 0.497 5.046 4.550 -0.001 0.000 0.348 151 Y C 0.434 176.333 175.900 -0.002 0.000 0.985 151 Y CA -0.209 57.907 58.100 0.026 0.000 1.214 151 Y CB 0.691 39.163 38.460 0.020 0.000 1.136 151 Y HN 0.462 nan 8.280 nan 0.000 0.523 152 I N 3.723 124.291 120.570 -0.004 0.000 2.460 152 I HA 0.455 4.624 4.170 -0.002 0.000 0.298 152 I C -0.055 176.040 176.117 -0.036 0.000 0.989 152 I CA -0.518 60.732 61.300 -0.084 0.000 1.173 152 I CB 1.878 39.691 38.000 -0.313 0.000 1.338 152 I HN 0.584 nan 8.210 nan 0.000 0.456 153 T N 1.989 116.540 114.554 -0.005 0.000 2.896 153 T HA 0.771 5.120 4.350 -0.002 0.000 0.297 153 T C -0.408 174.279 174.700 -0.021 0.000 1.108 153 T CA -0.926 61.184 62.100 0.017 0.000 1.004 153 T CB 1.753 70.641 68.868 0.032 0.000 1.159 153 T HN 0.634 nan 8.240 nan 0.000 0.499 154 A N 1.028 123.847 122.820 -0.003 0.000 2.407 154 A HA 0.532 4.851 4.320 -0.002 0.000 0.248 154 A C 0.022 177.576 177.584 -0.051 0.000 1.082 154 A CA -0.308 51.706 52.037 -0.038 0.000 0.785 154 A CB -0.034 18.968 19.000 0.004 0.000 1.020 154 A HN 0.867 nan 8.150 nan 0.000 0.489 155 D N 1.397 121.744 120.400 -0.089 0.000 2.412 155 D HA 0.430 5.069 4.640 -0.002 0.000 0.276 155 D C 1.170 177.440 176.300 -0.051 0.000 1.196 155 D CA 0.253 54.213 54.000 -0.066 0.000 0.905 155 D CB 0.590 41.336 40.800 -0.090 0.000 1.081 155 D HN 0.560 nan 8.370 nan 0.000 0.502 156 K N 1.258 121.643 120.400 -0.024 0.000 2.152 156 K HA -0.177 4.142 4.320 -0.002 0.000 0.206 156 K C 1.958 178.556 176.600 -0.004 0.000 1.048 156 K CA 2.281 58.563 56.287 -0.009 0.000 0.933 156 K CB -1.228 31.273 32.500 0.001 0.000 0.721 156 K HN 0.502 nan 8.250 nan 0.000 0.447 157 Q N -0.485 119.312 119.800 -0.006 0.000 2.311 157 Q HA 0.172 4.511 4.340 -0.002 0.000 0.203 157 Q C 2.277 178.278 176.000 0.002 0.000 0.954 157 Q CA 1.742 57.545 55.803 0.000 0.000 0.885 157 Q CB -0.661 28.077 28.738 -0.000 0.000 0.963 157 Q HN 0.837 nan 8.270 nan 0.000 0.471 158 K N 0.519 120.915 120.400 -0.007 0.000 2.372 158 K HA 0.317 4.636 4.320 -0.002 0.000 0.200 158 K C 0.668 177.272 176.600 0.007 0.000 1.022 158 K CA 0.323 56.610 56.287 -0.000 0.000 1.125 158 K CB -0.360 32.132 32.500 -0.013 0.000 0.855 158 K HN 0.614 nan 8.250 nan 0.000 0.524 159 N N -0.668 118.035 118.700 0.004 0.000 2.725 159 N HA -0.141 4.598 4.740 -0.002 0.000 0.251 159 N C 0.248 175.775 175.510 0.028 0.000 1.031 159 N CA 1.196 54.264 53.050 0.030 0.000 0.720 159 N CB -1.449 37.078 38.487 0.065 0.000 0.930 159 N HN 0.854 nan 8.380 nan 0.000 0.543 160 G N -1.101 107.624 108.800 -0.124 0.000 2.896 160 G HA2 0.694 4.653 3.960 -0.002 0.000 0.247 160 G HA3 0.694 4.653 3.960 -0.002 0.000 0.247 160 G C -0.715 173.848 174.900 -0.561 0.000 1.187 160 G CA -0.228 44.596 45.100 -0.461 0.000 0.837 160 G HN 0.639 nan 8.290 nan 0.000 0.559 161 I N -2.554 117.599 120.570 -0.695 0.000 2.969 161 I HA 0.805 4.974 4.170 -0.002 0.000 0.307 161 I C -1.169 174.791 176.117 -0.261 0.000 1.149 161 I CA -1.161 59.855 61.300 -0.473 0.000 1.008 161 I CB 2.618 40.248 38.000 -0.617 0.000 1.232 161 I HN 0.293 nan 8.210 nan 0.000 0.435 162 K N 2.386 122.709 120.400 -0.128 0.000 2.281 162 K HA 0.914 5.233 4.320 -0.002 0.000 0.242 162 K C -1.072 175.545 176.600 0.029 0.000 0.971 162 K CA -0.980 55.293 56.287 -0.022 0.000 0.834 162 K CB 2.387 34.900 32.500 0.021 0.000 1.181 162 K HN 0.863 nan 8.250 nan 0.000 0.435 163 A N 1.408 124.292 122.820 0.107 0.000 2.556 163 A HA 0.617 4.936 4.320 -0.002 0.000 0.294 163 A C -1.631 176.071 177.584 0.197 0.000 1.091 163 A CA -0.888 51.253 52.037 0.173 0.000 0.704 163 A CB 1.292 20.430 19.000 0.230 0.000 1.300 163 A HN 0.926 nan 8.150 nan 0.000 0.406 164 N N -1.053 117.784 118.700 0.230 0.000 2.277 164 N HA 0.852 5.591 4.740 -0.002 0.000 0.286 164 N C -0.884 174.804 175.510 0.297 0.000 1.140 164 N CA -0.627 52.467 53.050 0.075 0.000 0.799 164 N CB 1.817 40.292 38.487 -0.020 0.000 1.596 164 N HN 1.158 nan 8.380 nan 0.000 0.473 165 F N -2.546 117.346 119.950 -0.096 0.000 2.807 165 F HA 0.597 5.123 4.527 -0.002 0.000 0.316 165 F C -1.668 174.065 175.800 -0.113 0.000 1.162 165 F CA -1.125 56.840 58.000 -0.057 0.000 0.910 165 F CB 1.208 40.135 39.000 -0.121 0.000 1.314 165 F HN 0.393 nan 8.300 nan 0.000 0.454 166 K N 1.797 122.256 120.400 0.097 0.000 2.259 166 K HA 0.725 5.044 4.320 -0.002 0.000 0.252 166 K C -1.504 175.113 176.600 0.028 0.000 0.936 166 K CA -0.923 55.364 56.287 0.001 0.000 0.810 166 K CB 2.370 34.871 32.500 0.003 0.000 1.143 166 K HN 0.471 nan 8.250 nan 0.000 0.427 167 I N 2.706 123.250 120.570 -0.044 0.000 2.406 167 I HA 0.317 4.486 4.170 -0.002 0.000 0.290 167 I C -0.276 175.727 176.117 -0.190 0.000 0.999 167 I CA -0.678 60.535 61.300 -0.146 0.000 1.124 167 I CB 1.609 39.471 38.000 -0.230 0.000 1.289 167 I HN 0.498 nan 8.210 nan 0.000 0.441 168 R N 5.405 125.812 120.500 -0.155 0.000 2.233 168 R HA 0.333 4.672 4.340 -0.002 0.000 0.334 168 R C -0.538 175.724 176.300 -0.063 0.000 1.037 168 R CA -0.645 55.410 56.100 -0.074 0.000 0.920 168 R CB 0.643 30.933 30.300 -0.017 0.000 1.137 168 R HN 0.463 nan 8.270 nan 0.000 0.492 169 H N 2.016 121.147 119.070 0.102 0.000 2.690 169 H HA 0.113 4.668 4.556 -0.002 0.000 0.314 169 H C 0.112 175.490 175.328 0.084 0.000 1.069 169 H CA -0.299 55.812 56.048 0.104 0.000 1.436 169 H CB 0.802 30.652 29.762 0.146 0.000 1.462 169 H HN 0.319 nan 8.280 nan 0.000 0.511 170 N N 3.253 122.068 118.700 0.191 0.000 2.492 170 N HA 0.071 4.810 4.740 -0.002 0.000 0.262 170 N C 0.443 176.027 175.510 0.124 0.000 1.202 170 N CA 0.078 53.205 53.050 0.127 0.000 0.926 170 N CB 0.974 39.519 38.487 0.098 0.000 1.078 170 N HN 0.449 nan 8.380 nan 0.000 0.454 171 I N 1.034 121.662 120.570 0.097 0.000 2.577 171 I HA 0.093 4.262 4.170 -0.002 0.000 0.300 171 I C 1.633 177.788 176.117 0.063 0.000 0.990 171 I CA -0.479 60.867 61.300 0.076 0.000 1.283 171 I CB 1.027 39.067 38.000 0.066 0.000 1.411 171 I HN 0.435 nan 8.210 nan 0.000 0.515 172 E N 1.824 122.056 120.200 0.055 0.000 2.333 172 E HA -0.214 4.135 4.350 -0.002 0.000 0.198 172 E C 0.675 177.299 176.600 0.039 0.000 1.007 172 E CA 0.990 57.419 56.400 0.048 0.000 0.845 172 E CB -0.020 29.706 29.700 0.043 0.000 0.766 172 E HN 0.662 nan 8.360 nan 0.000 0.507 173 D N -1.204 119.219 120.400 0.037 0.000 2.339 173 D HA 0.024 4.663 4.640 -0.002 0.000 0.217 173 D C 1.259 177.578 176.300 0.032 0.000 1.050 173 D CA 0.710 54.729 54.000 0.031 0.000 0.856 173 D CB 0.401 41.218 40.800 0.028 0.000 0.922 173 D HN 0.168 nan 8.370 nan 0.000 0.518 174 G N -0.649 108.173 108.800 0.038 0.000 2.194 174 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.236 174 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.236 174 G C 0.469 175.392 174.900 0.039 0.000 0.987 174 G CA 0.343 45.465 45.100 0.037 0.000 0.635 174 G HN 0.606 nan 8.290 nan 0.000 0.520 175 S N -0.914 114.811 115.700 0.042 0.000 2.598 175 S HA 0.790 5.259 4.470 -0.002 0.000 0.267 175 S C 0.431 175.067 174.600 0.059 0.000 1.189 175 S CA 0.502 58.729 58.200 0.045 0.000 1.010 175 S CB 1.201 64.426 63.200 0.041 0.000 1.084 175 S HN 1.721 nan 8.310 nan 0.000 0.541 176 V N 0.734 120.686 119.914 0.064 0.000 2.841 176 V HA 0.717 4.836 4.120 -0.002 0.000 0.310 176 V C -1.240 174.915 176.094 0.102 0.000 1.090 176 V CA -0.942 61.408 62.300 0.085 0.000 0.930 176 V CB 1.480 33.344 31.823 0.068 0.000 1.014 176 V HN 0.759 nan 8.190 nan 0.000 0.425 177 Q N 3.143 123.035 119.800 0.153 0.000 2.400 177 Q HA 0.596 4.935 4.340 -0.002 0.000 0.255 177 Q C -1.027 175.107 176.000 0.224 0.000 1.008 177 Q CA -0.406 55.516 55.803 0.199 0.000 0.841 177 Q CB 1.345 30.229 28.738 0.245 0.000 1.220 177 Q HN 0.983 nan 8.270 nan 0.000 0.474 178 L N 3.331 124.642 121.223 0.147 0.000 2.380 178 L HA 0.675 5.014 4.340 -0.002 0.000 0.273 178 L C -0.930 175.980 176.870 0.067 0.000 1.138 178 L CA 0.335 55.226 54.840 0.085 0.000 0.832 178 L CB 0.968 43.052 42.059 0.041 0.000 1.124 178 L HN 0.728 nan 8.230 nan 0.000 0.454 179 A N 4.656 127.453 122.820 -0.038 0.000 2.409 179 A HA 0.420 4.739 4.320 -0.002 0.000 0.300 179 A C -0.945 176.542 177.584 -0.161 0.000 1.273 179 A CA -0.714 51.145 52.037 -0.295 0.000 0.774 179 A CB 0.039 18.818 19.000 -0.367 0.000 1.144 179 A HN 0.708 nan 8.150 nan 0.000 0.472 180 D N 2.170 122.471 120.400 -0.165 0.000 2.325 180 D HA 0.262 4.901 4.640 -0.002 0.000 0.251 180 D C -0.636 175.490 176.300 -0.289 0.000 1.196 180 D CA 0.626 54.545 54.000 -0.135 0.000 0.866 180 D CB 0.696 41.517 40.800 0.035 0.000 1.101 180 D HN 0.564 nan 8.370 nan 0.000 0.476 181 H N 1.600 120.243 119.070 -0.713 0.000 2.467 181 H HA 0.306 4.861 4.556 -0.002 0.000 0.326 181 H C -0.744 174.009 175.328 -0.958 0.000 1.094 181 H CA -0.207 55.340 56.048 -0.836 0.000 1.253 181 H CB 0.622 29.458 29.762 -1.544 0.000 1.439 181 H HN 0.295 nan 8.280 nan 0.000 0.479 182 Y N 1.239 121.472 120.300 -0.111 0.000 2.376 182 Y HA 0.352 4.901 4.550 -0.002 0.000 0.340 182 Y C 0.002 175.908 175.900 0.009 0.000 0.965 182 Y CA -0.724 57.368 58.100 -0.013 0.000 1.078 182 Y CB 1.823 40.311 38.460 0.047 0.000 1.193 182 Y HN 0.544 nan 8.280 nan 0.000 0.452 183 Q N 1.803 121.712 119.800 0.181 0.000 2.389 183 Q HA 0.808 5.147 4.340 -0.002 0.000 0.277 183 Q C -1.644 174.431 176.000 0.126 0.000 1.082 183 Q CA -0.699 55.203 55.803 0.165 0.000 0.810 183 Q CB 2.245 31.123 28.738 0.233 0.000 1.374 183 Q HN 0.813 nan 8.270 nan 0.000 0.422 184 Q N 1.752 121.611 119.800 0.098 0.000 2.315 184 Q HA 0.619 4.958 4.340 -0.002 0.000 0.273 184 Q C -1.887 174.131 176.000 0.030 0.000 1.053 184 Q CA -0.802 55.022 55.803 0.035 0.000 0.817 184 Q CB 1.904 30.661 28.738 0.033 0.000 1.326 184 Q HN 0.787 nan 8.270 nan 0.000 0.423 185 N N 0.569 119.219 118.700 -0.084 0.000 2.296 185 N HA 0.763 5.502 4.740 -0.002 0.000 0.294 185 N C -1.179 174.254 175.510 -0.129 0.000 1.033 185 N CA -0.467 52.540 53.050 -0.072 0.000 0.839 185 N CB 2.450 40.799 38.487 -0.231 0.000 1.395 185 N HN 0.637 nan 8.380 nan 0.000 0.479 186 T N 0.918 115.543 114.554 0.118 0.000 2.912 186 T HA 0.564 4.913 4.350 -0.002 0.000 0.299 186 T C -2.953 171.955 174.700 0.347 0.000 1.052 186 T CA -2.216 59.984 62.100 0.167 0.000 0.996 186 T CB 1.183 70.105 68.868 0.090 0.000 1.070 186 T HN 0.179 nan 8.240 nan 0.000 0.465 187 P HA 0.273 nan 4.420 nan 0.000 0.271 187 P C 0.743 178.158 177.300 0.192 0.000 1.218 187 P CA -0.152 63.128 63.100 0.300 0.000 0.780 187 P CB 0.859 32.688 31.700 0.215 0.000 0.901 188 I N 0.621 121.287 120.570 0.160 0.000 2.400 188 I HA 0.014 4.183 4.170 -0.002 0.000 0.248 188 I C 1.694 177.857 176.117 0.077 0.000 1.109 188 I CA 0.931 62.294 61.300 0.105 0.000 1.425 188 I CB -0.557 37.493 38.000 0.082 0.000 1.094 188 I HN 0.424 nan 8.210 nan 0.000 0.425 189 G N -0.306 108.536 108.800 0.070 0.000 2.588 189 G HA2 0.028 3.987 3.960 -0.002 0.000 0.281 189 G HA3 0.028 3.987 3.960 -0.002 0.000 0.281 189 G C -0.296 174.634 174.900 0.049 0.000 1.236 189 G CA -0.056 45.074 45.100 0.050 0.000 0.969 189 G HN 0.127 nan 8.290 nan 0.000 0.504 190 D N -1.652 118.769 120.400 0.036 0.000 2.395 190 D HA 0.223 4.862 4.640 -0.002 0.000 0.213 190 D C 1.365 177.680 176.300 0.025 0.000 1.110 190 D CA 0.201 54.221 54.000 0.033 0.000 0.835 190 D CB -0.041 40.775 40.800 0.027 0.000 0.965 190 D HN 0.483 nan 8.370 nan 0.000 0.505 191 G N 0.474 109.285 108.800 0.019 0.000 2.580 191 G HA2 0.426 4.385 3.960 -0.002 0.000 0.278 191 G HA3 0.426 4.385 3.960 -0.002 0.000 0.278 191 G C -2.197 172.707 174.900 0.007 0.000 1.212 191 G CA -0.947 44.157 45.100 0.008 0.000 0.939 191 G HN 0.062 nan 8.290 nan 0.000 0.513 192 P HA 0.296 nan 4.420 nan 0.000 0.268 192 P C -0.103 177.185 177.300 -0.020 0.000 1.204 192 P CA -0.220 62.877 63.100 -0.005 0.000 0.768 192 P CB 1.160 32.852 31.700 -0.013 0.000 0.842 193 V N 0.534 120.445 119.914 -0.005 0.000 3.046 193 V HA 0.529 4.648 4.120 -0.002 0.000 0.316 193 V C -0.443 175.653 176.094 0.003 0.000 1.104 193 V CA -1.278 61.004 62.300 -0.029 0.000 1.006 193 V CB 1.764 33.589 31.823 0.003 0.000 1.058 193 V HN 0.243 nan 8.190 nan 0.000 0.440 194 L N 2.975 124.183 121.223 -0.025 0.000 2.278 194 L HA 0.448 4.787 4.340 -0.002 0.000 0.287 194 L C -0.445 176.476 176.870 0.085 0.000 1.072 194 L CA -0.223 54.605 54.840 -0.021 0.000 0.819 194 L CB 0.863 42.852 42.059 -0.116 0.000 1.176 194 L HN 0.504 nan 8.230 nan 0.000 0.435 195 L N 6.608 127.866 121.223 0.058 0.000 2.257 195 L HA 0.430 4.769 4.340 -0.002 0.000 0.290 195 L C -1.887 175.035 176.870 0.087 0.000 1.044 195 L CA -1.704 53.175 54.840 0.065 0.000 0.810 195 L CB 0.956 43.038 42.059 0.040 0.000 1.193 195 L HN 0.402 nan 8.230 nan 0.000 0.425 196 P HA 0.234 nan 4.420 nan 0.000 0.282 196 P C -0.974 176.507 177.300 0.301 0.000 1.259 196 P CA -0.661 62.634 63.100 0.326 0.000 0.826 196 P CB 1.366 33.303 31.700 0.395 0.000 1.064 197 D N 0.817 121.438 120.400 0.368 0.000 2.360 197 D HA 0.078 4.717 4.640 -0.002 0.000 0.242 197 D C 0.295 176.695 176.300 0.168 0.000 1.184 197 D CA 0.252 54.329 54.000 0.129 0.000 0.930 197 D CB 0.206 41.000 40.800 -0.011 0.000 1.161 197 D HN 0.268 nan 8.370 nan 0.000 0.447 198 N N 1.614 120.389 118.700 0.125 0.000 2.412 198 N HA 0.038 4.777 4.740 -0.002 0.000 0.258 198 N C 0.158 175.796 175.510 0.213 0.000 1.236 198 N CA 0.571 53.710 53.050 0.147 0.000 0.882 198 N CB 0.214 38.765 38.487 0.107 0.000 1.066 198 N HN 0.469 nan 8.380 nan 0.000 0.465 199 H N -0.777 118.346 119.070 0.089 0.000 2.883 199 H HA 0.372 4.927 4.556 -0.002 0.000 0.277 199 H C -1.404 174.017 175.328 0.154 0.000 1.451 199 H CA -0.875 55.210 56.048 0.062 0.000 1.157 199 H CB 0.582 30.297 29.762 -0.080 0.000 1.851 199 H HN 0.525 nan 8.280 nan 0.000 0.566 200 Y N -0.311 119.925 120.300 -0.107 0.000 2.581 200 Y HA 0.689 5.238 4.550 -0.002 0.000 0.345 200 Y C -1.574 174.196 175.900 -0.217 0.000 1.036 200 Y CA -1.498 56.422 58.100 -0.301 0.000 1.042 200 Y CB 1.657 39.813 38.460 -0.508 0.000 1.289 200 Y HN 0.485 nan 8.280 nan 0.000 0.471 201 L N 2.968 124.105 121.223 -0.144 0.000 2.280 201 L HA 0.422 4.761 4.340 -0.002 0.000 0.287 201 L C 0.109 176.917 176.870 -0.104 0.000 1.023 201 L CA -0.866 53.870 54.840 -0.174 0.000 0.819 201 L CB 1.727 43.676 42.059 -0.183 0.000 1.212 201 L HN 0.815 nan 8.230 nan 0.000 0.420 202 S N 2.433 118.107 115.700 -0.043 0.000 2.455 202 S HA 0.373 4.842 4.470 -0.002 0.000 0.278 202 S C -0.105 174.465 174.600 -0.051 0.000 1.216 202 S CA -0.226 57.977 58.200 0.005 0.000 1.055 202 S CB 0.078 63.316 63.200 0.064 0.000 0.939 202 S HN 0.604 nan 8.310 nan 0.000 0.494 203 T N 5.444 119.948 114.554 -0.083 0.000 2.848 203 T HA 0.493 4.842 4.350 -0.002 0.000 0.285 203 T C -1.240 173.439 174.700 -0.035 0.000 0.995 203 T CA -0.715 61.342 62.100 -0.073 0.000 0.970 203 T CB 1.630 70.402 68.868 -0.160 0.000 0.976 203 T HN 0.564 nan 8.240 nan 0.000 0.441 204 Q N 1.392 121.208 119.800 0.028 0.000 2.321 204 Q HA 0.651 4.990 4.340 -0.002 0.000 0.270 204 Q C -1.064 174.971 176.000 0.059 0.000 1.032 204 Q CA -0.495 55.340 55.803 0.053 0.000 0.784 204 Q CB 2.158 30.961 28.738 0.108 0.000 1.264 204 Q HN 0.597 nan 8.270 nan 0.000 0.448 205 S N 1.091 116.807 115.700 0.026 0.000 2.519 205 S HA 0.847 5.316 4.470 -0.002 0.000 0.309 205 S C -1.033 173.570 174.600 0.005 0.000 1.100 205 S CA -0.814 57.394 58.200 0.012 0.000 1.059 205 S CB 1.507 64.710 63.200 0.006 0.000 1.008 205 S HN 0.630 nan 8.310 nan 0.000 0.478 206 A N 3.279 126.103 122.820 0.006 0.000 2.271 206 A HA 0.747 5.066 4.320 -0.002 0.000 0.317 206 A C -0.966 176.588 177.584 -0.049 0.000 1.245 206 A CA -0.532 51.500 52.037 -0.008 0.000 0.857 206 A CB 0.095 19.116 19.000 0.035 0.000 1.175 206 A HN 0.616 nan 8.150 nan 0.000 0.512 207 L N 2.565 123.711 121.223 -0.129 0.000 2.295 207 L HA 0.700 5.039 4.340 -0.002 0.000 0.285 207 L C 0.695 177.535 176.870 -0.050 0.000 1.035 207 L CA 0.475 55.171 54.840 -0.240 0.000 0.806 207 L CB 1.601 43.185 42.059 -0.791 0.000 1.214 207 L HN 0.887 nan 8.230 nan 0.000 0.426 208 S N 1.568 117.346 115.700 0.130 0.000 2.705 208 S HA 0.817 5.286 4.470 -0.002 0.000 0.280 208 S C -1.173 173.532 174.600 0.176 0.000 1.174 208 S CA -1.098 57.233 58.200 0.217 0.000 0.823 208 S CB 2.207 65.466 63.200 0.099 0.000 1.162 208 S HN 0.294 nan 8.310 nan 0.000 0.487 209 K N 0.994 121.451 120.400 0.094 0.000 2.318 209 K HA 0.481 4.800 4.320 -0.002 0.000 0.249 209 K C -1.629 175.089 176.600 0.196 0.000 0.942 209 K CA -0.528 55.808 56.287 0.081 0.000 0.808 209 K CB 1.772 34.247 32.500 -0.042 0.000 1.189 209 K HN 0.798 nan 8.250 nan 0.000 0.428 210 D N 3.540 124.174 120.400 0.390 0.000 2.316 210 D HA 0.127 4.766 4.640 -0.002 0.000 0.245 210 D C -1.425 174.896 176.300 0.035 0.000 1.171 210 D CA -2.017 52.031 54.000 0.081 0.000 0.856 210 D CB 1.217 41.952 40.800 -0.109 0.000 1.090 210 D HN 0.102 nan 8.370 nan 0.000 0.476 211 P HA -0.068 nan 4.420 nan 0.000 0.225 211 P C 0.307 177.594 177.300 -0.021 0.000 1.148 211 P CA 0.534 63.639 63.100 0.008 0.000 0.779 211 P CB 0.493 32.196 31.700 0.004 0.000 0.780 212 N N -0.165 118.504 118.700 -0.052 0.000 2.280 212 N HA 0.020 4.759 4.740 -0.002 0.000 0.192 212 N C 0.215 175.662 175.510 -0.104 0.000 1.109 212 N CA 0.278 53.290 53.050 -0.064 0.000 0.855 212 N CB 0.214 38.666 38.487 -0.057 0.000 0.974 212 N HN 0.225 nan 8.380 nan 0.000 0.482 213 E N 1.148 121.241 120.200 -0.179 0.000 2.109 213 E HA 0.200 4.549 4.350 -0.002 0.000 0.278 213 E C 0.416 176.915 176.600 -0.168 0.000 0.954 213 E CA -0.305 55.920 56.400 -0.292 0.000 0.779 213 E CB 0.715 29.968 29.700 -0.746 0.000 1.093 213 E HN -0.248 nan 8.360 nan 0.000 0.401 214 K N 3.285 123.636 120.400 -0.083 0.000 2.379 214 K HA 0.183 4.502 4.320 -0.002 0.000 0.194 214 K C 0.233 176.853 176.600 0.033 0.000 1.031 214 K CA 0.159 56.440 56.287 -0.009 0.000 1.037 214 K CB 0.150 32.645 32.500 -0.009 0.000 0.824 214 K HN 0.412 nan 8.250 nan 0.000 0.516 215 R N 1.495 122.012 120.500 0.028 0.000 2.707 215 R HA 0.053 4.392 4.340 -0.002 0.000 0.270 215 R C 0.036 176.472 176.300 0.227 0.000 1.083 215 R CA -0.421 55.737 56.100 0.098 0.000 1.182 215 R CB 0.242 30.592 30.300 0.083 0.000 1.084 215 R HN -0.075 nan 8.270 nan 0.000 0.528 216 D N 1.733 122.282 120.400 0.248 0.000 2.371 216 D HA 0.028 4.667 4.640 -0.002 0.000 0.256 216 D C -0.554 176.053 176.300 0.513 0.000 1.193 216 D CA 0.509 54.721 54.000 0.354 0.000 0.881 216 D CB 0.357 41.331 40.800 0.290 0.000 1.143 216 D HN 0.532 nan 8.370 nan 0.000 0.473 217 H N 1.571 120.719 119.070 0.129 0.000 2.981 217 H HA 0.519 5.075 4.556 -0.001 0.000 0.327 217 H C -1.666 173.101 175.328 -0.935 0.000 1.342 217 H CA -1.133 54.742 56.048 -0.287 0.000 1.123 217 H CB 0.939 30.622 29.762 -0.132 0.000 1.851 217 H HN 0.417 nan 8.280 nan 0.000 0.531 218 M N 2.349 121.382 119.600 -0.945 0.000 2.271 218 M HA 0.438 4.917 4.480 -0.002 0.000 0.285 218 M C -2.039 174.187 176.300 -0.124 0.000 1.059 218 M CA -0.746 54.161 55.300 -0.654 0.000 0.940 218 M CB 2.016 34.112 32.600 -0.840 0.000 1.636 218 M HN 0.391 nan 8.290 nan 0.000 0.460 219 V N 5.510 125.417 119.914 -0.010 0.000 2.472 219 V HA 0.603 4.722 4.120 -0.002 0.000 0.290 219 V C -0.658 175.454 176.094 0.030 0.000 1.037 219 V CA -0.667 61.648 62.300 0.026 0.000 0.908 219 V CB 1.605 33.456 31.823 0.046 0.000 0.985 219 V HN 0.852 nan 8.190 nan 0.000 0.454 220 L N 5.454 126.691 121.223 0.023 0.000 2.408 220 L HA 0.771 5.110 4.340 -0.002 0.000 0.268 220 L C -1.544 175.302 176.870 -0.040 0.000 0.986 220 L CA -0.784 54.069 54.840 0.021 0.000 0.820 220 L CB 1.957 44.092 42.059 0.127 0.000 1.303 220 L HN 0.610 nan 8.230 nan 0.000 0.411 221 L N 4.146 125.337 121.223 -0.054 0.000 2.349 221 L HA 0.604 4.943 4.340 -0.002 0.000 0.278 221 L C -0.981 175.791 176.870 -0.164 0.000 0.996 221 L CA 0.205 54.972 54.840 -0.122 0.000 0.825 221 L CB 1.602 43.634 42.059 -0.045 0.000 1.243 221 L HN 0.781 nan 8.230 nan 0.000 0.412 222 E N 3.850 123.844 120.200 -0.343 0.000 2.293 222 E HA 0.567 4.916 4.350 -0.002 0.000 0.270 222 E C -1.884 174.360 176.600 -0.593 0.000 0.879 222 E CA -0.605 55.626 56.400 -0.282 0.000 0.756 222 E CB 1.471 31.092 29.700 -0.132 0.000 1.208 222 E HN 0.491 nan 8.360 nan 0.000 0.428 223 F N 2.195 122.143 119.950 -0.004 0.000 2.540 223 F HA 0.524 5.050 4.527 -0.002 0.000 0.317 223 F C -0.707 175.080 175.800 -0.022 0.000 1.104 223 F CA -0.770 57.231 58.000 0.001 0.000 0.913 223 F CB 2.142 41.144 39.000 0.005 0.000 1.170 223 F HN 0.139 nan 8.300 nan 0.000 0.450 224 V N 1.916 121.907 119.914 0.128 0.000 2.524 224 V HA 0.596 4.715 4.120 -0.002 0.000 0.297 224 V C -0.786 175.308 176.094 0.000 0.000 1.035 224 V CA -0.630 61.681 62.300 0.019 0.000 0.867 224 V CB 1.893 33.700 31.823 -0.027 0.000 1.004 224 V HN 0.812 nan 8.190 nan 0.000 0.426 225 T N 3.531 118.049 114.554 -0.061 0.000 2.879 225 T HA 0.716 5.065 4.350 -0.002 0.000 0.290 225 T C 0.090 174.637 174.700 -0.256 0.000 0.993 225 T CA -0.309 61.719 62.100 -0.121 0.000 0.975 225 T CB 1.833 70.662 68.868 -0.065 0.000 0.981 225 T HN 0.969 nan 8.240 nan 0.000 0.439 226 A N 2.401 124.961 122.820 -0.434 0.000 2.371 226 A HA 0.870 5.189 4.320 -0.002 0.000 0.257 226 A C 0.336 177.636 177.584 -0.474 0.000 1.089 226 A CA -0.231 51.451 52.037 -0.591 0.000 0.794 226 A CB 0.066 18.316 19.000 -1.250 0.000 1.029 226 A HN 1.286 nan 8.150 nan 0.000 0.488 227 A N -0.088 122.385 122.820 -0.579 0.000 2.581 227 A HA 0.786 5.105 4.320 -0.002 0.000 0.290 227 A C 0.535 177.722 177.584 -0.662 0.000 1.119 227 A CA 0.006 51.680 52.037 -0.605 0.000 0.670 227 A CB 0.225 18.818 19.000 -0.678 0.000 1.280 227 A HN 2.636 nan 8.150 nan 0.000 0.425 228 G N -1.349 107.253 108.800 -0.330 0.000 2.179 228 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.220 228 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.220 228 G C 0.522 175.447 174.900 0.041 0.000 0.990 228 G CA 0.571 45.656 45.100 -0.025 0.000 0.646 228 G HN 0.966 nan 8.290 nan 0.000 0.517 229 I N -0.305 120.268 120.570 0.005 0.000 4.033 229 I HA 0.580 4.749 4.170 -0.002 0.000 0.296 229 I C 1.247 177.473 176.117 0.182 0.000 1.210 229 I CA 1.388 62.714 61.300 0.043 0.000 1.341 229 I CB 0.932 38.883 38.000 -0.081 0.000 1.369 229 I HN 0.576 nan 8.210 nan 0.000 0.453 230 T N 0.000 114.801 114.554 0.411 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 nan 62.100 nan 0.000 1.349 230 T CB 0.000 nan 68.868 nan 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658