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 1l21_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCGGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.890 176.300 -0.684 0.000 1.140 1 M CA 0.000 54.843 55.300 -0.761 0.000 0.988 1 M CB 0.000 31.741 32.600 -1.432 0.000 1.302 2 N N 1.932 120.324 118.700 -0.514 0.000 2.774 2 N HA 0.487 5.227 4.740 -0.001 0.000 0.264 2 N C -0.081 175.320 175.510 -0.183 0.000 1.415 2 N CA -0.807 52.117 53.050 -0.209 0.000 0.815 2 N CB 0.426 38.896 38.487 -0.029 0.000 1.514 2 N HN 0.642 nan 8.380 nan 0.000 0.523 3 I N -0.216 120.319 120.570 -0.059 0.000 2.194 3 I HA -0.074 4.096 4.170 -0.001 0.000 0.246 3 I C 1.244 177.206 176.117 -0.258 0.000 1.093 3 I CA 1.429 62.629 61.300 -0.167 0.000 1.355 3 I CB -0.619 37.233 38.000 -0.247 0.000 1.046 3 I HN 0.602 nan 8.210 nan 0.000 0.413 4 F N 0.953 120.810 119.950 -0.155 0.000 2.102 4 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 4 F C 2.510 178.333 175.800 0.038 0.000 1.105 4 F CA 1.918 59.853 58.000 -0.109 0.000 1.239 4 F CB -0.841 38.066 39.000 -0.154 0.000 0.991 4 F HN 0.130 nan 8.300 nan 0.000 0.474 5 E N -0.209 120.054 120.200 0.105 0.000 2.150 5 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 5 E C 2.192 178.744 176.600 -0.081 0.000 0.985 5 E CA 1.157 57.557 56.400 -0.000 0.000 0.814 5 E CB -0.283 29.344 29.700 -0.121 0.000 0.752 5 E HN 0.426 nan 8.360 nan 0.000 0.466 6 M N 0.605 120.080 119.600 -0.209 0.000 2.117 6 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 6 M C 1.961 178.195 176.300 -0.109 0.000 1.065 6 M CA 1.494 56.600 55.300 -0.324 0.000 1.114 6 M CB 0.064 32.413 32.600 -0.419 0.000 1.361 6 M HN 0.132 nan 8.290 nan 0.000 0.408 7 L N -0.303 120.883 121.223 -0.061 0.000 2.156 7 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 7 L C 2.569 179.424 176.870 -0.025 0.000 1.095 7 L CA 0.856 55.664 54.840 -0.053 0.000 0.770 7 L CB -0.552 41.394 42.059 -0.188 0.000 0.914 7 L HN 0.307 nan 8.230 nan 0.000 0.439 8 R N 0.808 121.335 120.500 0.044 0.000 2.148 8 R HA -0.111 4.228 4.340 -0.001 0.000 0.227 8 R C 1.938 178.227 176.300 -0.018 0.000 1.103 8 R CA 1.478 57.548 56.100 -0.051 0.000 0.983 8 R CB -0.437 29.882 30.300 0.032 0.000 0.874 8 R HN 0.295 nan 8.270 nan 0.000 0.451 9 I N 0.193 120.789 120.570 0.043 0.000 2.233 9 I HA -0.190 3.979 4.170 -0.001 0.000 0.243 9 I C 1.335 177.508 176.117 0.094 0.000 1.093 9 I CA 1.364 62.717 61.300 0.089 0.000 1.380 9 I CB -0.230 37.884 38.000 0.191 0.000 1.067 9 I HN 0.163 nan 8.210 nan 0.000 0.413 10 D N 0.423 120.902 120.400 0.131 0.000 2.183 10 D HA -0.117 4.522 4.640 -0.001 0.000 0.203 10 D C 1.996 178.346 176.300 0.084 0.000 0.969 10 D CA 1.047 55.123 54.000 0.126 0.000 0.842 10 D CB -0.000 40.911 40.800 0.185 0.000 0.957 10 D HN 0.344 nan 8.370 nan 0.000 0.484 11 E N -0.041 120.188 120.200 0.049 0.000 2.389 11 E HA 0.239 4.588 4.350 -0.001 0.000 0.199 11 E C 1.325 177.932 176.600 0.011 0.000 0.978 11 E CA 0.402 56.842 56.400 0.067 0.000 0.912 11 E CB 0.894 30.641 29.700 0.078 0.000 0.907 11 E HN 0.170 nan 8.360 nan 0.000 0.494 12 G N 1.705 110.481 108.800 -0.039 0.000 2.782 12 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.228 12 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.228 12 G C -0.977 173.867 174.900 -0.093 0.000 1.372 12 G CA -0.150 44.907 45.100 -0.071 0.000 0.862 12 G HN 0.168 nan 8.290 nan 0.000 0.547 13 L N -0.033 121.133 121.223 -0.094 0.000 2.406 13 L HA 0.892 5.231 4.340 -0.001 0.000 0.272 13 L C -0.062 176.765 176.870 -0.072 0.000 0.980 13 L CA -0.697 54.099 54.840 -0.073 0.000 0.831 13 L CB 1.676 43.697 42.059 -0.063 0.000 1.253 13 L HN 0.791 nan 8.230 nan 0.000 0.406 14 R N 5.453 125.936 120.500 -0.029 0.000 2.538 14 R HA 0.463 4.802 4.340 -0.001 0.000 0.292 14 R C -0.043 176.307 176.300 0.083 0.000 1.008 14 R CA -0.680 55.405 56.100 -0.025 0.000 0.896 14 R CB 1.846 32.028 30.300 -0.196 0.000 1.187 14 R HN 0.721 nan 8.270 nan 0.000 0.440 15 L N 1.286 122.545 121.223 0.059 0.000 2.592 15 L HA 0.186 4.525 4.340 -0.001 0.000 0.227 15 L C 0.457 177.378 176.870 0.084 0.000 1.127 15 L CA 0.488 55.367 54.840 0.066 0.000 0.884 15 L CB -0.129 41.953 42.059 0.037 0.000 1.065 15 L HN 0.326 nan 8.230 nan 0.000 0.457 16 K N 0.705 121.175 120.400 0.116 0.000 2.316 16 K HA 0.453 4.773 4.320 -0.001 0.000 0.251 16 K C -0.350 176.373 176.600 0.205 0.000 0.934 16 K CA -0.588 55.773 56.287 0.124 0.000 0.802 16 K CB 1.565 34.120 32.500 0.092 0.000 1.171 16 K HN -0.128 nan 8.250 nan 0.000 0.426 17 I N 5.361 126.025 120.570 0.156 0.000 2.845 17 I HA -0.044 4.125 4.170 -0.001 0.000 0.296 17 I C -0.077 176.202 176.117 0.269 0.000 1.216 17 I CA 0.609 62.008 61.300 0.165 0.000 1.438 17 I CB -0.173 37.876 38.000 0.082 0.000 1.342 17 I HN 0.650 nan 8.210 nan 0.000 0.577 18 Y N 4.282 124.683 120.300 0.168 0.000 2.705 18 Y HA 0.691 5.240 4.550 -0.001 0.000 0.332 18 Y C -1.125 174.857 175.900 0.137 0.000 1.157 18 Y CA -1.534 56.647 58.100 0.136 0.000 1.091 18 Y CB 1.011 39.518 38.460 0.079 0.000 1.301 18 Y HN 0.248 nan 8.280 nan 0.000 0.488 19 K N 1.750 122.231 120.400 0.136 0.000 2.164 19 K HA 0.236 4.555 4.320 -0.001 0.000 0.258 19 K C -1.088 175.566 176.600 0.090 0.000 0.951 19 K CA -0.927 55.319 56.287 -0.067 0.000 0.844 19 K CB 1.379 33.806 32.500 -0.123 0.000 1.099 19 K HN 0.835 nan 8.250 nan 0.000 0.435 20 D N 0.286 120.665 120.400 -0.034 0.000 2.447 20 D HA -0.044 4.596 4.640 -0.001 0.000 0.265 20 D C 1.090 177.409 176.300 0.032 0.000 1.250 20 D CA -0.227 53.827 54.000 0.090 0.000 1.046 20 D CB 0.370 41.204 40.800 0.057 0.000 1.095 20 D HN 0.586 nan 8.370 nan 0.000 0.555 21 T N -2.417 112.169 114.554 0.052 0.000 2.849 21 T HA -0.175 4.174 4.350 -0.001 0.000 0.270 21 T C 1.103 175.756 174.700 -0.077 0.000 1.066 21 T CA 1.095 63.197 62.100 0.003 0.000 1.130 21 T CB -0.267 68.619 68.868 0.031 0.000 0.864 21 T HN 0.455 nan 8.240 nan 0.000 0.481 22 E N 0.907 121.017 120.200 -0.150 0.000 2.479 22 E HA 0.241 4.590 4.350 -0.001 0.000 0.193 22 E C 1.643 177.902 176.600 -0.567 0.000 1.049 22 E CA 0.571 56.768 56.400 -0.340 0.000 0.870 22 E CB 0.130 29.588 29.700 -0.404 0.000 0.944 22 E HN 0.770 nan 8.360 nan 0.000 0.492 23 G N 1.040 109.592 108.800 -0.413 0.000 2.157 23 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.239 23 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.239 23 G C -0.078 174.575 174.900 -0.413 0.000 0.982 23 G CA -0.045 44.825 45.100 -0.384 0.000 0.650 23 G HN 0.273 nan 8.290 nan 0.000 0.527 24 Y N -0.624 119.561 120.300 -0.192 0.000 2.376 24 Y HA 0.591 5.140 4.550 -0.001 0.000 0.325 24 Y C 0.930 176.673 175.900 -0.262 0.000 1.199 24 Y CA -1.399 56.563 58.100 -0.230 0.000 1.206 24 Y CB 0.792 39.187 38.460 -0.109 0.000 1.229 24 Y HN 0.140 nan 8.280 nan 0.000 0.480 25 Y N 1.619 121.964 120.300 0.075 0.000 2.569 25 Y HA 0.164 4.713 4.550 -0.001 0.000 0.332 25 Y C 0.371 176.187 175.900 -0.139 0.000 1.120 25 Y CA 0.312 58.377 58.100 -0.058 0.000 1.416 25 Y CB 0.364 38.812 38.460 -0.020 0.000 1.210 25 Y HN 0.539 nan 8.280 nan 0.000 0.528 26 T N 4.795 119.253 114.554 -0.159 0.000 2.864 26 T HA 0.677 5.026 4.350 -0.001 0.000 0.299 26 T C -1.274 173.231 174.700 -0.324 0.000 1.166 26 T CA -0.735 61.174 62.100 -0.318 0.000 1.007 26 T CB 2.159 70.672 68.868 -0.592 0.000 1.219 26 T HN 0.532 nan 8.240 nan 0.000 0.506 27 I N -0.421 120.134 120.570 -0.026 0.000 3.093 27 I HA 0.569 4.738 4.170 -0.001 0.000 0.308 27 I C 0.580 176.865 176.117 0.279 0.000 1.303 27 I CA 0.296 61.709 61.300 0.189 0.000 0.975 27 I CB 1.613 39.699 38.000 0.142 0.000 1.286 27 I HN 0.925 nan 8.210 nan 0.000 0.459 28 G N 4.412 113.367 108.800 0.259 0.000 2.583 28 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.292 28 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.292 28 G C -0.041 174.947 174.900 0.147 0.000 1.203 28 G CA 0.412 45.609 45.100 0.162 0.000 0.987 28 G HN 0.757 nan 8.290 nan 0.000 0.554 29 I N 2.710 123.311 120.570 0.052 0.000 2.234 29 I HA 0.464 4.634 4.170 -0.001 0.000 0.287 29 I C 1.474 177.692 176.117 0.169 0.000 1.131 29 I CA 0.898 62.140 61.300 -0.097 0.000 1.335 29 I CB 0.057 37.630 38.000 -0.711 0.000 1.511 29 I HN 1.737 nan 8.210 nan 0.000 0.588 30 G N 2.523 111.496 108.800 0.287 0.000 2.221 30 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.265 30 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.265 30 G C 0.153 175.206 174.900 0.255 0.000 1.041 30 G CA 0.034 45.347 45.100 0.354 0.000 0.807 30 G HN 0.742 nan 8.290 nan 0.000 0.502 31 H N -0.358 118.793 119.070 0.134 0.000 2.846 31 H HA 0.525 5.080 4.556 -0.001 0.000 0.278 31 H C 0.707 176.031 175.328 -0.007 0.000 1.117 31 H CA -0.921 55.155 56.048 0.047 0.000 1.406 31 H CB 0.451 30.261 29.762 0.081 0.000 1.445 31 H HN 0.343 nan 8.280 nan 0.000 0.469 32 L N 5.691 126.704 121.223 -0.350 0.000 2.513 32 L HA 0.012 4.351 4.340 -0.001 0.000 0.272 32 L C -0.162 176.535 176.870 -0.288 0.000 1.187 32 L CA 0.591 55.275 54.840 -0.260 0.000 0.895 32 L CB 0.181 42.093 42.059 -0.245 0.000 1.147 32 L HN 0.877 nan 8.230 nan 0.000 0.483 33 L N 3.075 124.243 121.223 -0.092 0.000 2.200 33 L HA 0.251 4.590 4.340 -0.001 0.000 0.200 33 L C 0.846 177.686 176.870 -0.050 0.000 1.072 33 L CA 0.661 55.484 54.840 -0.029 0.000 0.787 33 L CB -0.141 41.946 42.059 0.045 0.000 0.957 33 L HN 0.774 nan 8.230 nan 0.000 0.459 34 T N -1.576 112.957 114.554 -0.036 0.000 2.957 34 T HA 0.221 4.570 4.350 -0.001 0.000 0.336 34 T C -0.312 174.303 174.700 -0.143 0.000 1.462 34 T CA -0.646 61.416 62.100 -0.064 0.000 1.073 34 T CB 1.580 70.453 68.868 0.008 0.000 1.319 34 T HN -0.017 nan 8.240 nan 0.000 0.485 35 K N 1.320 121.539 120.400 -0.302 0.000 2.444 35 K HA 0.166 4.485 4.320 -0.001 0.000 0.193 35 K C 0.864 177.400 176.600 -0.107 0.000 1.024 35 K CA -0.084 55.846 56.287 -0.595 0.000 1.077 35 K CB 0.338 32.356 32.500 -0.805 0.000 0.833 35 K HN 0.476 nan 8.250 nan 0.000 0.517 36 S N 2.025 117.729 115.700 0.008 0.000 2.549 36 S HA 0.127 4.596 4.470 -0.001 0.000 0.279 36 S C -1.695 173.035 174.600 0.215 0.000 1.321 36 S CA -1.399 56.856 58.200 0.091 0.000 1.054 36 S CB 0.827 64.061 63.200 0.057 0.000 0.899 36 S HN -0.040 nan 8.310 nan 0.000 0.497 37 P HA 0.054 nan 4.420 nan 0.000 0.242 37 P C 0.163 177.642 177.300 0.300 0.000 1.197 37 P CA 0.270 63.499 63.100 0.215 0.000 0.765 37 P CB -0.099 31.674 31.700 0.121 0.000 0.936 38 S N 0.364 116.192 115.700 0.212 0.000 2.465 38 S HA 0.189 4.658 4.470 -0.001 0.000 0.279 38 S C 1.031 175.599 174.600 -0.054 0.000 1.201 38 S CA -0.722 57.544 58.200 0.110 0.000 1.053 38 S CB 0.148 63.371 63.200 0.038 0.000 0.953 38 S HN -0.111 nan 8.310 nan 0.000 0.488 39 L N 5.916 127.050 121.223 -0.147 0.000 2.265 39 L HA 0.016 4.356 4.340 -0.001 0.000 0.215 39 L C 1.766 178.441 176.870 -0.324 0.000 1.117 39 L CA 1.737 56.268 54.840 -0.515 0.000 0.782 39 L CB -0.550 41.368 42.059 -0.234 0.000 0.914 39 L HN 0.661 nan 8.230 nan 0.000 0.441 40 N N -0.123 118.481 118.700 -0.160 0.000 2.250 40 N HA -0.024 4.716 4.740 -0.001 0.000 0.181 40 N C 1.820 177.270 175.510 -0.101 0.000 1.017 40 N CA 1.249 54.235 53.050 -0.107 0.000 0.866 40 N CB -0.161 38.294 38.487 -0.055 0.000 0.985 40 N HN 0.492 nan 8.380 nan 0.000 0.429 41 A N 1.019 123.786 122.820 -0.090 0.000 1.972 41 A HA 0.052 4.371 4.320 -0.001 0.000 0.219 41 A C 2.328 179.860 177.584 -0.086 0.000 1.169 41 A CA 1.691 53.691 52.037 -0.061 0.000 0.635 41 A CB -0.511 18.474 19.000 -0.024 0.000 0.810 41 A HN 0.303 nan 8.150 nan 0.000 0.446 42 A N -0.071 122.643 122.820 -0.177 0.000 1.873 42 A HA -0.106 4.213 4.320 -0.001 0.000 0.215 42 A C 2.080 179.581 177.584 -0.138 0.000 1.186 42 A CA 1.765 53.683 52.037 -0.199 0.000 0.616 42 A CB -0.381 18.320 19.000 -0.499 0.000 0.823 42 A HN 0.488 nan 8.150 nan 0.000 0.442 43 K N -0.186 120.121 120.400 -0.154 0.000 2.148 43 K HA -0.082 4.237 4.320 -0.001 0.000 0.204 43 K C 2.362 178.929 176.600 -0.055 0.000 1.050 43 K CA 1.245 57.477 56.287 -0.092 0.000 0.942 43 K CB -0.136 32.312 32.500 -0.085 0.000 0.724 43 K HN 0.473 nan 8.250 nan 0.000 0.446 44 S N 0.767 116.434 115.700 -0.055 0.000 2.368 44 S HA -0.126 4.344 4.470 -0.001 0.000 0.224 44 S C 1.783 176.372 174.600 -0.020 0.000 1.029 44 S CA 1.015 59.195 58.200 -0.033 0.000 0.988 44 S CB -0.046 63.135 63.200 -0.031 0.000 0.838 44 S HN 0.177 nan 8.310 nan 0.000 0.462 45 E N 0.970 121.159 120.200 -0.020 0.000 2.072 45 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 45 E C 2.105 178.715 176.600 0.017 0.000 0.985 45 E CA 0.913 57.313 56.400 0.001 0.000 0.801 45 E CB -0.666 29.035 29.700 0.002 0.000 0.750 45 E HN 0.504 nan 8.360 nan 0.000 0.452 46 L N 1.997 123.225 121.223 0.008 0.000 2.012 46 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 46 L C 1.560 178.433 176.870 0.005 0.000 1.073 46 L CA 2.014 56.864 54.840 0.016 0.000 0.748 46 L CB -0.522 41.541 42.059 0.006 0.000 0.891 46 L HN -0.082 nan 8.230 nan 0.000 0.431 47 D N -0.469 119.929 120.400 -0.003 0.000 2.178 47 D HA -0.209 4.430 4.640 -0.001 0.000 0.201 47 D C 2.131 178.430 176.300 -0.001 0.000 0.980 47 D CA 1.304 55.301 54.000 -0.004 0.000 0.842 47 D CB -0.098 40.697 40.800 -0.008 0.000 0.948 47 D HN 0.466 nan 8.370 nan 0.000 0.472 48 K N 0.592 120.993 120.400 0.002 0.000 2.148 48 K HA -0.027 4.293 4.320 -0.001 0.000 0.204 48 K C 1.916 178.520 176.600 0.008 0.000 1.050 48 K CA 1.065 57.355 56.287 0.004 0.000 0.942 48 K CB 0.055 32.558 32.500 0.005 0.000 0.724 48 K HN 0.009 nan 8.250 nan 0.000 0.446 49 A N 1.084 123.911 122.820 0.012 0.000 1.930 49 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 49 A C 1.887 179.461 177.584 -0.017 0.000 1.175 49 A CA 1.066 53.106 52.037 0.005 0.000 0.627 49 A CB -0.201 18.810 19.000 0.017 0.000 0.815 49 A HN 0.294 nan 8.150 nan 0.000 0.443 50 I N -1.844 118.717 120.570 -0.014 0.000 3.265 50 I HA 0.163 4.332 4.170 -0.001 0.000 0.282 50 I C 1.807 177.920 176.117 -0.007 0.000 1.207 50 I CA 1.236 62.528 61.300 -0.014 0.000 1.449 50 I CB -1.257 36.737 38.000 -0.011 0.000 1.121 50 I HN 0.518 nan 8.210 nan 0.000 0.442 51 G N 2.586 111.383 108.800 -0.004 0.000 2.132 51 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.234 51 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.234 51 G C 0.397 175.295 174.900 -0.002 0.000 0.989 51 G CA 0.414 45.513 45.100 -0.002 0.000 0.676 51 G HN 0.575 nan 8.290 nan 0.000 0.522 52 R N -1.844 118.654 120.500 -0.002 0.000 2.795 52 R HA 0.597 4.936 4.340 -0.001 0.000 0.268 52 R C -1.176 175.122 176.300 -0.003 0.000 1.041 52 R CA -1.046 55.053 56.100 -0.002 0.000 0.927 52 R CB 0.327 30.626 30.300 -0.001 0.000 1.235 52 R HN -0.010 nan 8.270 nan 0.000 0.463 53 N N -0.141 118.558 118.700 -0.003 0.000 2.401 53 N HA 0.205 4.944 4.740 -0.001 0.000 0.255 53 N C -0.163 175.345 175.510 -0.002 0.000 1.110 53 N CA -0.300 52.748 53.050 -0.004 0.000 0.949 53 N CB 0.855 39.340 38.487 -0.004 0.000 1.110 53 N HN 0.527 nan 8.380 nan 0.000 0.490 54 C N 0.730 120.028 119.300 -0.003 0.000 2.518 54 C HA 0.339 4.798 4.460 -0.001 0.000 0.283 54 C C 1.607 176.598 174.990 0.001 0.000 1.351 54 C CA 0.317 59.336 59.018 0.001 0.000 1.745 54 C CB -1.087 26.655 27.740 0.003 0.000 2.107 54 C HN 0.911 nan 8.230 nan 0.000 0.502 55 G N -0.163 108.635 108.800 -0.004 0.000 2.149 55 G HA2 0.170 4.130 3.960 -0.001 0.000 0.235 55 G HA3 0.170 4.130 3.960 -0.001 0.000 0.235 55 G C 0.879 175.778 174.900 -0.002 0.000 1.018 55 G CA 0.617 45.715 45.100 -0.004 0.000 0.728 55 G HN 1.562 nan 8.290 nan 0.000 0.508 56 G N -3.018 105.779 108.800 -0.004 0.000 2.184 56 G HA2 0.009 3.968 3.960 -0.001 0.000 0.264 56 G HA3 0.009 3.968 3.960 -0.001 0.000 0.264 56 G C 0.359 175.275 174.900 0.026 0.000 0.975 56 G CA 0.795 45.898 45.100 0.004 0.000 0.642 56 G HN 1.751 nan 8.290 nan 0.000 0.536 57 V N 1.572 121.499 119.914 0.022 0.000 2.709 57 V HA 0.780 4.899 4.120 -0.001 0.000 0.308 57 V C 0.343 176.453 176.094 0.026 0.000 1.062 57 V CA -0.360 61.958 62.300 0.031 0.000 0.901 57 V CB 1.936 33.775 31.823 0.026 0.000 1.003 57 V HN 0.766 nan 8.190 nan 0.000 0.425 58 I N 1.050 121.640 120.570 0.033 0.000 3.108 58 I HA 0.898 5.067 4.170 -0.001 0.000 0.312 58 I C 0.207 176.339 176.117 0.025 0.000 1.095 58 I CA -0.593 60.722 61.300 0.026 0.000 1.000 58 I CB 2.555 40.571 38.000 0.027 0.000 1.229 58 I HN 0.654 nan 8.210 nan 0.000 0.454 59 T N -0.860 113.705 114.554 0.019 0.000 2.881 59 T HA 0.326 4.676 4.350 -0.001 0.000 0.278 59 T C 0.778 175.491 174.700 0.021 0.000 0.982 59 T CA -0.531 61.580 62.100 0.017 0.000 0.989 59 T CB 1.725 70.601 68.868 0.013 0.000 1.058 59 T HN 0.878 nan 8.240 nan 0.000 0.529 60 K N 0.372 120.784 120.400 0.018 0.000 2.074 60 K HA -0.220 4.100 4.320 -0.001 0.000 0.209 60 K C 1.585 178.202 176.600 0.028 0.000 1.048 60 K CA 2.227 58.527 56.287 0.021 0.000 0.926 60 K CB -0.434 32.075 32.500 0.015 0.000 0.713 60 K HN 0.702 nan 8.250 nan 0.000 0.444 61 D N 0.077 120.490 120.400 0.022 0.000 2.123 61 D HA -0.145 4.494 4.640 -0.001 0.000 0.196 61 D C 1.645 177.964 176.300 0.030 0.000 0.992 61 D CA 1.428 55.442 54.000 0.023 0.000 0.833 61 D CB 0.093 40.901 40.800 0.013 0.000 0.954 61 D HN 0.326 nan 8.370 nan 0.000 0.455 62 E N 0.128 120.342 120.200 0.024 0.000 2.110 62 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 62 E C 2.088 178.707 176.600 0.031 0.000 0.988 62 E CA 0.943 57.355 56.400 0.019 0.000 0.804 62 E CB -0.101 29.605 29.700 0.011 0.000 0.745 62 E HN 0.254 nan 8.360 nan 0.000 0.458 63 A N 1.098 123.944 122.820 0.043 0.000 1.972 63 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 63 A C 1.852 179.509 177.584 0.123 0.000 1.169 63 A CA 1.420 53.495 52.037 0.064 0.000 0.635 63 A CB -0.261 18.770 19.000 0.052 0.000 0.810 63 A HN 0.156 nan 8.150 nan 0.000 0.446 64 E N -0.802 119.473 120.200 0.126 0.000 2.170 64 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 64 E C 2.008 178.721 176.600 0.189 0.000 0.981 64 E CA 0.966 57.487 56.400 0.201 0.000 0.830 64 E CB -0.021 29.760 29.700 0.134 0.000 0.775 64 E HN 0.662 nan 8.360 nan 0.000 0.470 65 K N 1.141 121.604 120.400 0.106 0.000 2.026 65 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 65 K C 1.984 178.643 176.600 0.099 0.000 1.048 65 K CA 0.997 57.331 56.287 0.077 0.000 0.929 65 K CB -0.042 32.480 32.500 0.037 0.000 0.713 65 K HN 0.051 nan 8.250 nan 0.000 0.439 66 L N 0.134 121.406 121.223 0.082 0.000 2.046 66 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 66 L C 2.411 179.430 176.870 0.250 0.000 1.077 66 L CA 1.419 56.286 54.840 0.045 0.000 0.747 66 L CB -0.487 41.489 42.059 -0.138 0.000 0.896 66 L HN 0.272 nan 8.230 nan 0.000 0.432 67 F N 1.132 121.175 119.950 0.155 0.000 2.102 67 F HA -0.287 4.240 4.527 -0.001 0.000 0.298 67 F C 2.255 178.248 175.800 0.322 0.000 1.105 67 F CA 1.756 59.921 58.000 0.274 0.000 1.239 67 F CB -0.074 39.080 39.000 0.257 0.000 0.991 67 F HN 0.164 nan 8.300 nan 0.000 0.474 68 N N -0.062 118.812 118.700 0.291 0.000 2.069 68 N HA -0.267 4.472 4.740 -0.001 0.000 0.191 68 N C 1.650 177.258 175.510 0.163 0.000 1.031 68 N CA 1.721 54.891 53.050 0.199 0.000 0.852 68 N CB -0.257 38.288 38.487 0.095 0.000 1.018 68 N HN 0.457 nan 8.380 nan 0.000 0.423 69 Q N 0.405 120.294 119.800 0.148 0.000 2.096 69 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 69 Q C 1.097 177.179 176.000 0.137 0.000 0.982 69 Q CA 1.177 57.050 55.803 0.116 0.000 0.850 69 Q CB 0.027 28.820 28.738 0.092 0.000 0.901 69 Q HN 0.424 nan 8.270 nan 0.000 0.422 70 D N -0.126 120.404 120.400 0.217 0.000 2.144 70 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 70 D C 1.964 178.398 176.300 0.224 0.000 0.978 70 D CA 0.843 54.979 54.000 0.226 0.000 0.833 70 D CB -0.077 40.906 40.800 0.305 0.000 0.961 70 D HN 0.066 nan 8.370 nan 0.000 0.470 71 V N 1.050 121.065 119.914 0.169 0.000 2.358 71 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 71 V C 2.123 178.209 176.094 -0.013 0.000 1.047 71 V CA 1.728 64.012 62.300 -0.028 0.000 1.035 71 V CB -0.424 31.061 31.823 -0.564 0.000 0.658 71 V HN 0.075 nan 8.190 nan 0.000 0.452 72 D N 0.418 120.835 120.400 0.030 0.000 2.097 72 D HA -0.151 4.488 4.640 -0.001 0.000 0.195 72 D C 2.137 178.446 176.300 0.014 0.000 0.989 72 D CA 1.555 55.572 54.000 0.028 0.000 0.827 72 D CB -0.163 40.667 40.800 0.050 0.000 0.966 72 D HN 0.349 nan 8.370 nan 0.000 0.456 73 A N 0.398 123.236 122.820 0.030 0.000 1.933 73 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 73 A C 2.353 179.933 177.584 -0.005 0.000 1.175 73 A CA 2.220 54.264 52.037 0.011 0.000 0.628 73 A CB -1.055 17.956 19.000 0.017 0.000 0.814 73 A HN 0.335 nan 8.150 nan 0.000 0.444 74 A N -0.587 122.243 122.820 0.016 0.000 1.902 74 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 74 A C 2.235 179.797 177.584 -0.037 0.000 1.181 74 A CA 1.777 53.823 52.037 0.014 0.000 0.623 74 A CB -0.925 18.139 19.000 0.106 0.000 0.818 74 A HN 0.389 nan 8.150 nan 0.000 0.443 75 V N 0.014 119.895 119.914 -0.055 0.000 2.295 75 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 75 V C 2.646 178.645 176.094 -0.158 0.000 1.049 75 V CA 2.276 64.499 62.300 -0.128 0.000 1.024 75 V CB -0.840 30.925 31.823 -0.097 0.000 0.648 75 V HN 0.520 nan 8.190 nan 0.000 0.447 76 R N 0.116 120.561 120.500 -0.092 0.000 2.081 76 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 76 R C 2.508 178.760 176.300 -0.080 0.000 1.131 76 R CA 1.510 57.563 56.100 -0.078 0.000 0.960 76 R CB -0.934 29.340 30.300 -0.042 0.000 0.856 76 R HN 0.598 nan 8.270 nan 0.000 0.436 77 G N 1.308 110.067 108.800 -0.068 0.000 2.446 77 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 77 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 77 G C 1.453 176.305 174.900 -0.079 0.000 1.168 77 G CA 0.790 45.854 45.100 -0.060 0.000 0.771 77 G HN 0.179 nan 8.290 nan 0.000 0.551 78 I N 0.399 120.898 120.570 -0.118 0.000 2.179 78 I HA -0.135 4.034 4.170 -0.001 0.000 0.242 78 I C 2.608 178.629 176.117 -0.160 0.000 1.088 78 I CA 0.790 62.002 61.300 -0.147 0.000 1.357 78 I CB -0.186 37.655 38.000 -0.265 0.000 1.051 78 I HN 0.121 nan 8.210 nan 0.000 0.409 79 L N -0.021 121.079 121.223 -0.205 0.000 2.362 79 L HA -0.128 4.211 4.340 -0.001 0.000 0.219 79 L C 2.235 179.058 176.870 -0.079 0.000 1.134 79 L CA 1.021 55.767 54.840 -0.155 0.000 0.807 79 L CB -0.443 41.520 42.059 -0.159 0.000 0.927 79 L HN 0.181 nan 8.230 nan 0.000 0.447 80 R N -0.787 119.674 120.500 -0.066 0.000 2.362 80 R HA 0.091 4.430 4.340 -0.001 0.000 0.227 80 R C 0.491 176.772 176.300 -0.030 0.000 0.905 80 R CA -0.193 55.883 56.100 -0.040 0.000 1.067 80 R CB 0.135 30.414 30.300 -0.035 0.000 1.078 80 R HN 0.180 nan 8.270 nan 0.000 0.516 81 N N 0.547 119.227 118.700 -0.034 0.000 2.426 81 N HA 0.112 4.851 4.740 -0.001 0.000 0.275 81 N C 0.394 175.898 175.510 -0.009 0.000 1.019 81 N CA 0.053 53.091 53.050 -0.020 0.000 0.941 81 N CB 1.804 40.279 38.487 -0.021 0.000 1.123 81 N HN 0.020 nan 8.380 nan 0.000 0.486 82 A N 3.961 126.779 122.820 -0.003 0.000 2.067 82 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 82 A C 1.774 179.364 177.584 0.010 0.000 1.158 82 A CA 1.344 53.383 52.037 0.004 0.000 0.661 82 A CB 0.020 19.022 19.000 0.003 0.000 0.801 82 A HN 0.718 nan 8.150 nan 0.000 0.452 83 K N -0.841 119.566 120.400 0.011 0.000 2.323 83 K HA 0.325 4.645 4.320 -0.001 0.000 0.197 83 K C 1.525 178.140 176.600 0.026 0.000 1.043 83 K CA 0.328 56.626 56.287 0.018 0.000 0.997 83 K CB 0.023 32.535 32.500 0.019 0.000 0.807 83 K HN 0.448 nan 8.250 nan 0.000 0.497 84 L N 0.171 121.407 121.223 0.023 0.000 2.168 84 L HA 0.058 4.398 4.340 -0.001 0.000 0.203 84 L C 2.295 179.204 176.870 0.066 0.000 1.078 84 L CA 0.636 55.498 54.840 0.037 0.000 0.780 84 L CB -0.261 41.807 42.059 0.015 0.000 0.939 84 L HN 0.072 nan 8.230 nan 0.000 0.451 85 K N 0.837 121.259 120.400 0.037 0.000 2.034 85 K HA -0.195 4.125 4.320 -0.001 0.000 0.214 85 K C -0.527 176.137 176.600 0.107 0.000 1.051 85 K CA 1.974 58.293 56.287 0.053 0.000 0.931 85 K CB -0.847 31.660 32.500 0.013 0.000 0.715 85 K HN 0.170 nan 8.250 nan 0.000 0.446 86 P HA -0.129 nan 4.420 nan 0.000 0.216 86 P C 1.536 178.889 177.300 0.088 0.000 1.150 86 P CA 1.162 64.304 63.100 0.071 0.000 0.837 86 P CB -0.080 31.646 31.700 0.042 0.000 0.786 87 V N -1.017 118.955 119.914 0.097 0.000 2.307 87 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 87 V C 2.578 178.758 176.094 0.144 0.000 1.045 87 V CA 1.733 64.094 62.300 0.102 0.000 1.024 87 V CB -1.676 30.202 31.823 0.092 0.000 0.651 87 V HN -0.034 nan 8.190 nan 0.000 0.449 88 Y N 1.665 121.995 120.300 0.050 0.000 2.081 88 Y HA -0.301 4.248 4.550 -0.003 0.000 0.280 88 Y C 2.458 178.387 175.900 0.049 0.000 1.163 88 Y CA 2.252 60.384 58.100 0.053 0.000 1.135 88 Y CB -0.373 38.108 38.460 0.035 0.000 0.970 88 Y HN 0.297 nan 8.280 nan 0.000 0.498 89 D N -0.781 119.760 120.400 0.235 0.000 2.182 89 D HA -0.178 4.462 4.640 -0.001 0.000 0.201 89 D C 2.360 178.689 176.300 0.048 0.000 0.986 89 D CA 1.609 55.689 54.000 0.133 0.000 0.847 89 D CB -0.504 40.369 40.800 0.123 0.000 0.942 89 D HN 0.485 nan 8.370 nan 0.000 0.467 90 S N -0.653 115.078 115.700 0.050 0.000 2.489 90 S HA 0.010 4.479 4.470 -0.001 0.000 0.228 90 S C 0.966 175.598 174.600 0.052 0.000 0.995 90 S CA -0.108 58.119 58.200 0.046 0.000 0.934 90 S CB -0.101 63.128 63.200 0.049 0.000 0.771 90 S HN 0.094 nan 8.310 nan 0.000 0.522 91 L N 2.870 124.098 121.223 0.009 0.000 2.399 91 L HA 0.403 4.742 4.340 -0.001 0.000 0.265 91 L C 0.546 177.375 176.870 -0.068 0.000 1.089 91 L CA -1.027 53.819 54.840 0.011 0.000 0.802 91 L CB 0.670 42.710 42.059 -0.031 0.000 1.180 91 L HN 0.370 nan 8.230 nan 0.000 0.454 92 D N 1.165 121.532 120.400 -0.056 0.000 2.393 92 D HA 0.044 4.684 4.640 -0.001 0.000 0.246 92 D C 0.823 177.028 176.300 -0.159 0.000 1.275 92 D CA -0.100 53.842 54.000 -0.096 0.000 0.979 92 D CB 1.209 41.951 40.800 -0.098 0.000 1.101 92 D HN 0.573 nan 8.370 nan 0.000 0.505 93 A N 0.385 123.127 122.820 -0.130 0.000 1.933 93 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 93 A C 2.386 179.871 177.584 -0.166 0.000 1.175 93 A CA 1.486 53.451 52.037 -0.120 0.000 0.628 93 A CB -0.846 18.130 19.000 -0.040 0.000 0.814 93 A HN 0.430 nan 8.150 nan 0.000 0.444 94 V N -0.036 119.720 119.914 -0.263 0.000 2.270 94 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 94 V C 2.591 178.374 176.094 -0.519 0.000 1.043 94 V CA 2.149 64.142 62.300 -0.511 0.000 1.014 94 V CB -0.833 30.533 31.823 -0.761 0.000 0.645 94 V HN 0.530 nan 8.190 nan 0.000 0.447 95 R N -0.204 120.047 120.500 -0.415 0.000 2.105 95 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 95 R C 2.509 178.657 176.300 -0.254 0.000 1.135 95 R CA 1.482 57.377 56.100 -0.341 0.000 0.967 95 R CB -0.406 29.775 30.300 -0.199 0.000 0.861 95 R HN 0.469 nan 8.270 nan 0.000 0.442 96 R N 0.011 120.361 120.500 -0.250 0.000 2.091 96 R HA -0.158 4.181 4.340 -0.001 0.000 0.238 96 R C 2.453 178.682 176.300 -0.120 0.000 1.136 96 R CA 1.696 57.636 56.100 -0.267 0.000 0.959 96 R CB -0.527 29.488 30.300 -0.476 0.000 0.856 96 R HN 0.274 nan 8.270 nan 0.000 0.437 97 C N -0.123 119.083 119.300 -0.157 0.000 2.413 97 C HA -0.144 4.315 4.460 -0.001 0.000 0.276 97 C C 2.911 177.793 174.990 -0.179 0.000 1.248 97 C CA 0.878 59.836 59.018 -0.100 0.000 1.742 97 C CB -0.988 26.751 27.740 -0.000 0.000 2.017 97 C HN 0.624 nan 8.230 nan 0.000 0.481 98 A N -0.377 122.208 122.820 -0.393 0.000 1.902 98 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 98 A C 2.021 179.392 177.584 -0.356 0.000 1.181 98 A CA 1.613 53.284 52.037 -0.610 0.000 0.623 98 A CB -0.562 17.584 19.000 -1.423 0.000 0.818 98 A HN 0.516 nan 8.150 nan 0.000 0.443 99 L N -0.236 120.937 121.223 -0.084 0.000 2.109 99 L HA 0.006 4.345 4.340 -0.001 0.000 0.207 99 L C 2.174 179.104 176.870 0.099 0.000 1.086 99 L CA 1.368 56.325 54.840 0.196 0.000 0.760 99 L CB -0.300 41.942 42.059 0.305 0.000 0.910 99 L HN 0.421 nan 8.230 nan 0.000 0.437 100 I N -0.298 120.324 120.570 0.086 0.000 2.286 100 I HA -0.301 3.868 4.170 -0.001 0.000 0.248 100 I C 2.343 178.497 176.117 0.063 0.000 1.115 100 I CA 1.263 62.608 61.300 0.075 0.000 1.392 100 I CB -0.592 37.441 38.000 0.055 0.000 1.065 100 I HN 0.440 nan 8.210 nan 0.000 0.418 101 N N 1.499 120.212 118.700 0.021 0.000 2.069 101 N HA -0.198 4.542 4.740 -0.001 0.000 0.191 101 N C 1.973 177.553 175.510 0.117 0.000 1.031 101 N CA 1.787 54.870 53.050 0.054 0.000 0.852 101 N CB -0.117 38.390 38.487 0.034 0.000 1.018 101 N HN 0.271 nan 8.380 nan 0.000 0.423 102 M N 0.095 119.712 119.600 0.028 0.000 2.080 102 M HA -0.155 4.324 4.480 -0.001 0.000 0.260 102 M C 2.240 178.494 176.300 -0.076 0.000 1.068 102 M CA 1.265 56.493 55.300 -0.121 0.000 1.109 102 M CB -0.277 32.123 32.600 -0.333 0.000 1.342 102 M HN -0.040 nan 8.290 nan 0.000 0.405 103 V N -0.244 119.663 119.914 -0.012 0.000 2.407 103 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 103 V C 2.104 178.243 176.094 0.075 0.000 1.055 103 V CA 1.793 64.096 62.300 0.005 0.000 1.049 103 V CB -0.819 31.009 31.823 0.009 0.000 0.662 103 V HN 0.366 nan 8.190 nan 0.000 0.455 104 F N 0.520 120.464 119.950 -0.010 0.000 2.134 104 F HA -0.221 4.305 4.527 -0.002 0.000 0.299 104 F C 2.543 178.371 175.800 0.046 0.000 1.097 104 F CA 2.338 60.355 58.000 0.028 0.000 1.264 104 F CB -0.100 38.933 39.000 0.056 0.000 1.001 104 F HN 0.119 nan 8.300 nan 0.000 0.479 105 Q N 0.012 119.986 119.800 0.291 0.000 2.033 105 Q HA -0.170 4.170 4.340 -0.001 0.000 0.196 105 Q C 2.160 178.213 176.000 0.088 0.000 0.970 105 Q CA 1.796 57.733 55.803 0.223 0.000 0.828 105 Q CB -0.127 28.780 28.738 0.281 0.000 0.895 105 Q HN 0.601 nan 8.270 nan 0.000 0.440 106 M N -1.618 117.998 119.600 0.027 0.000 2.371 106 M HA 0.325 4.804 4.480 -0.001 0.000 0.246 106 M C 0.393 176.682 176.300 -0.018 0.000 1.103 106 M CA 0.838 56.138 55.300 0.001 0.000 1.010 106 M CB 0.916 33.495 32.600 -0.036 0.000 1.457 106 M HN 0.149 nan 8.290 nan 0.000 0.486 107 G N 1.846 110.622 108.800 -0.039 0.000 2.755 107 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.686 107 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.686 107 G C -0.119 174.759 174.900 -0.037 0.000 1.427 107 G CA 0.077 45.151 45.100 -0.044 0.000 0.873 107 G HN 0.577 nan 8.290 nan 0.000 0.580 108 E N -0.349 119.831 120.200 -0.034 0.000 2.049 108 E HA -0.197 4.152 4.350 -0.001 0.000 0.198 108 E C 2.703 179.297 176.600 -0.010 0.000 1.007 108 E CA 2.330 58.714 56.400 -0.026 0.000 0.809 108 E CB -0.195 29.489 29.700 -0.026 0.000 0.749 108 E HN 0.679 nan 8.360 nan 0.000 0.450 109 T N -0.303 114.250 114.554 -0.002 0.000 2.684 109 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 109 T C 1.749 176.476 174.700 0.045 0.000 1.036 109 T CA 1.286 63.396 62.100 0.016 0.000 1.148 109 T CB -0.772 68.103 68.868 0.011 0.000 0.863 109 T HN 0.402 nan 8.240 nan 0.000 0.436 110 G N 1.130 109.959 108.800 0.049 0.000 2.433 110 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.216 110 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.216 110 G C 1.729 176.737 174.900 0.179 0.000 1.186 110 G CA 0.976 46.144 45.100 0.113 0.000 0.779 110 G HN 0.441 nan 8.290 nan 0.000 0.543 111 V N 1.741 121.656 119.914 0.002 0.000 2.343 111 V HA -0.146 3.974 4.120 -0.001 0.000 0.247 111 V C 3.341 179.466 176.094 0.053 0.000 1.051 111 V CA 1.929 64.144 62.300 -0.141 0.000 1.036 111 V CB -0.960 30.725 31.823 -0.230 0.000 0.654 111 V HN 0.479 nan 8.190 nan 0.000 0.451 112 A N 0.649 123.501 122.820 0.054 0.000 2.032 112 A HA -0.129 4.190 4.320 -0.001 0.000 0.221 112 A C 2.282 179.932 177.584 0.109 0.000 1.165 112 A CA 1.800 53.876 52.037 0.065 0.000 0.645 112 A CB -0.995 18.025 19.000 0.033 0.000 0.807 112 A HN 0.578 nan 8.150 nan 0.000 0.453 113 G N -2.050 106.850 108.800 0.166 0.000 2.679 113 G HA2 0.060 4.019 3.960 -0.001 0.000 0.212 113 G HA3 0.060 4.019 3.960 -0.001 0.000 0.212 113 G C 0.604 175.582 174.900 0.129 0.000 1.137 113 G CA 0.015 45.193 45.100 0.130 0.000 0.787 113 G HN 0.481 nan 8.290 nan 0.000 0.534 114 F N 2.043 121.975 119.950 -0.029 0.000 2.913 114 F HA 0.147 4.672 4.527 -0.003 0.000 0.306 114 F C 2.081 177.862 175.800 -0.033 0.000 1.205 114 F CA -0.500 57.481 58.000 -0.032 0.000 1.359 114 F CB -0.205 38.760 39.000 -0.058 0.000 1.260 114 F HN -0.035 nan 8.300 nan 0.000 0.545 115 T N -0.264 114.342 114.554 0.086 0.000 2.594 115 T HA -0.320 4.030 4.350 -0.001 0.000 0.266 115 T C 1.922 176.639 174.700 0.028 0.000 1.070 115 T CA 2.037 64.163 62.100 0.043 0.000 1.166 115 T CB -0.184 68.692 68.868 0.013 0.000 0.862 115 T HN 0.391 nan 8.240 nan 0.000 0.436 116 N N 0.947 119.655 118.700 0.013 0.000 2.166 116 N HA -0.029 4.711 4.740 -0.001 0.000 0.186 116 N C 2.170 177.685 175.510 0.009 0.000 1.019 116 N CA 1.128 54.179 53.050 0.001 0.000 0.856 116 N CB -0.559 37.921 38.487 -0.012 0.000 0.993 116 N HN 0.329 nan 8.380 nan 0.000 0.426 117 S N 1.264 116.991 115.700 0.044 0.000 2.383 117 S HA 0.090 4.560 4.470 -0.001 0.000 0.227 117 S C 2.140 176.726 174.600 -0.023 0.000 1.026 117 S CA 0.379 58.599 58.200 0.033 0.000 0.981 117 S CB -0.166 63.107 63.200 0.121 0.000 0.818 117 S HN 0.232 nan 8.310 nan 0.000 0.472 118 L N 0.981 122.206 121.223 0.005 0.000 2.042 118 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 118 L C 2.826 179.680 176.870 -0.026 0.000 1.076 118 L CA 1.306 56.136 54.840 -0.017 0.000 0.749 118 L CB -0.442 41.628 42.059 0.017 0.000 0.893 118 L HN 0.261 nan 8.230 nan 0.000 0.432 119 R N 0.016 120.504 120.500 -0.021 0.000 2.073 119 R HA -0.166 4.173 4.340 -0.001 0.000 0.234 119 R C 2.379 178.642 176.300 -0.062 0.000 1.134 119 R CA 1.630 57.710 56.100 -0.034 0.000 0.952 119 R CB -0.147 30.137 30.300 -0.026 0.000 0.850 119 R HN 0.293 nan 8.270 nan 0.000 0.433 120 M N 0.310 119.870 119.600 -0.066 0.000 2.117 120 M HA -0.177 4.302 4.480 -0.001 0.000 0.262 120 M C 2.246 178.459 176.300 -0.145 0.000 1.065 120 M CA 1.502 56.742 55.300 -0.101 0.000 1.114 120 M CB -0.212 32.345 32.600 -0.071 0.000 1.361 120 M HN 0.177 nan 8.290 nan 0.000 0.408 121 L N -0.332 120.833 121.223 -0.097 0.000 2.046 121 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 121 L C 2.678 179.497 176.870 -0.084 0.000 1.077 121 L CA 1.417 56.231 54.840 -0.044 0.000 0.747 121 L CB -0.709 41.324 42.059 -0.044 0.000 0.896 121 L HN 0.413 nan 8.230 nan 0.000 0.432 122 Q N -0.166 119.595 119.800 -0.065 0.000 2.135 122 Q HA -0.259 4.080 4.340 -0.001 0.000 0.204 122 Q C 2.042 177.969 176.000 -0.122 0.000 0.981 122 Q CA 1.562 57.332 55.803 -0.055 0.000 0.856 122 Q CB 0.049 28.770 28.738 -0.029 0.000 0.902 122 Q HN 0.577 nan 8.270 nan 0.000 0.425 123 Q N -0.260 119.435 119.800 -0.174 0.000 2.444 123 Q HA -0.009 4.330 4.340 -0.001 0.000 0.206 123 Q C -0.353 175.428 176.000 -0.366 0.000 0.948 123 Q CA 0.200 55.877 55.803 -0.210 0.000 0.946 123 Q CB 0.393 29.026 28.738 -0.174 0.000 1.027 123 Q HN 0.187 nan 8.270 nan 0.000 0.513 124 K N 0.228 120.260 120.400 -0.613 0.000 3.129 124 K HA -0.196 4.123 4.320 -0.001 0.000 0.273 124 K C -0.745 175.085 176.600 -1.284 0.000 1.123 124 K CA 0.531 56.021 56.287 -1.328 0.000 0.800 124 K CB -1.359 30.606 32.500 -0.892 0.000 1.238 124 K HN 0.257 nan 8.250 nan 0.000 0.492 125 R N 0.369 120.429 120.500 -0.734 0.000 3.171 125 R HA 0.101 4.441 4.340 -0.001 0.000 0.241 125 R C 0.749 176.925 176.300 -0.206 0.000 1.421 125 R CA -0.360 55.493 56.100 -0.412 0.000 1.444 125 R CB -0.187 29.979 30.300 -0.224 0.000 1.247 125 R HN 0.279 nan 8.270 nan 0.000 0.636 126 W N 0.972 122.270 121.300 -0.003 0.000 2.317 126 W HA -0.243 4.417 4.660 0.000 0.000 0.318 126 W C 1.209 177.737 176.519 0.015 0.000 1.227 126 W CA 0.721 58.072 57.345 0.011 0.000 1.269 126 W CB -0.120 29.356 29.460 0.026 0.000 1.155 126 W HN 0.399 nan 8.180 nan 0.000 0.484 127 D N 0.012 120.548 120.400 0.227 0.000 2.144 127 D HA -0.164 4.475 4.640 -0.001 0.000 0.199 127 D C 1.763 178.113 176.300 0.084 0.000 0.984 127 D CA 1.690 55.770 54.000 0.133 0.000 0.834 127 D CB -0.345 40.510 40.800 0.092 0.000 0.955 127 D HN 0.203 nan 8.370 nan 0.000 0.465 128 E N 0.280 120.510 120.200 0.049 0.000 2.107 128 E HA 0.023 4.372 4.350 -0.001 0.000 0.191 128 E C 1.989 178.605 176.600 0.027 0.000 0.982 128 E CA 0.973 57.384 56.400 0.019 0.000 0.809 128 E CB -0.189 29.502 29.700 -0.016 0.000 0.756 128 E HN 0.240 nan 8.360 nan 0.000 0.459 129 A N 1.207 124.054 122.820 0.044 0.000 1.930 129 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 129 A C 2.365 179.991 177.584 0.070 0.000 1.175 129 A CA 1.584 53.644 52.037 0.038 0.000 0.627 129 A CB -0.766 18.259 19.000 0.042 0.000 0.815 129 A HN 0.283 nan 8.150 nan 0.000 0.443 130 A N -0.533 122.354 122.820 0.112 0.000 1.902 130 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 130 A C 2.237 179.860 177.584 0.066 0.000 1.181 130 A CA 1.834 53.947 52.037 0.126 0.000 0.623 130 A CB -0.948 18.138 19.000 0.143 0.000 0.818 130 A HN 0.372 nan 8.150 nan 0.000 0.443 131 V N 1.107 121.042 119.914 0.034 0.000 2.343 131 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 131 V C 2.525 178.607 176.094 -0.020 0.000 1.051 131 V CA 2.173 64.466 62.300 -0.012 0.000 1.036 131 V CB -0.851 30.968 31.823 -0.006 0.000 0.654 131 V HN 0.763 nan 8.190 nan 0.000 0.451 132 N N 0.116 118.824 118.700 0.014 0.000 2.142 132 N HA -0.106 4.633 4.740 -0.001 0.000 0.186 132 N C 1.893 177.450 175.510 0.078 0.000 1.023 132 N CA 1.265 54.329 53.050 0.023 0.000 0.852 132 N CB -0.057 38.444 38.487 0.024 0.000 0.998 132 N HN 0.423 nan 8.380 nan 0.000 0.424 133 L N 0.897 122.208 121.223 0.146 0.000 2.191 133 L HA -0.100 4.240 4.340 -0.001 0.000 0.212 133 L C 2.410 179.467 176.870 0.312 0.000 1.103 133 L CA 1.052 56.093 54.840 0.335 0.000 0.769 133 L CB -0.308 42.001 42.059 0.418 0.000 0.908 133 L HN 0.181 nan 8.230 nan 0.000 0.438 134 A N -0.615 122.205 122.820 -0.000 0.000 2.168 134 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 134 A C 1.322 178.720 177.584 -0.309 0.000 1.152 134 A CA 0.709 52.469 52.037 -0.461 0.000 0.716 134 A CB -0.221 18.259 19.000 -0.865 0.000 0.794 134 A HN 0.267 nan 8.150 nan 0.000 0.465 135 K N 1.649 122.006 120.400 -0.070 0.000 2.765 135 K HA 0.245 4.564 4.320 -0.001 0.000 0.246 135 K C -0.628 175.993 176.600 0.035 0.000 1.254 135 K CA 0.133 56.409 56.287 -0.020 0.000 1.219 135 K CB -0.003 32.479 32.500 -0.029 0.000 1.747 135 K HN 0.496 nan 8.250 nan 0.000 0.372 136 S N -1.366 114.413 115.700 0.132 0.000 2.579 136 S HA 0.308 4.777 4.470 -0.001 0.000 0.272 136 S C 0.607 175.348 174.600 0.236 0.000 1.141 136 S CA -1.146 57.153 58.200 0.164 0.000 0.843 136 S CB 2.136 65.533 63.200 0.328 0.000 1.122 136 S HN 0.417 nan 8.310 nan 0.000 0.468 137 R N -0.229 120.389 120.500 0.196 0.000 2.091 137 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 137 R C 1.913 178.382 176.300 0.281 0.000 1.136 137 R CA 2.202 58.419 56.100 0.194 0.000 0.959 137 R CB -0.524 29.872 30.300 0.159 0.000 0.856 137 R HN 0.806 nan 8.270 nan 0.000 0.437 138 W N 0.627 122.050 121.300 0.205 0.000 2.302 138 W HA -0.335 4.325 4.660 0.000 0.000 0.320 138 W C 1.930 178.579 176.519 0.218 0.000 1.241 138 W CA 2.125 59.612 57.345 0.237 0.000 1.264 138 W CB -1.023 28.654 29.460 0.360 0.000 1.154 138 W HN 0.225 nan 8.180 nan 0.000 0.483 139 Y N 1.510 121.799 120.300 -0.019 0.000 2.145 139 Y HA -0.224 4.325 4.550 -0.001 0.000 0.286 139 Y C 2.231 178.036 175.900 -0.160 0.000 1.145 139 Y CA 2.729 60.650 58.100 -0.297 0.000 1.148 139 Y CB -1.021 37.379 38.460 -0.101 0.000 0.981 139 Y HN 0.029 nan 8.280 nan 0.000 0.507 140 N N -0.553 118.201 118.700 0.091 0.000 2.166 140 N HA -0.181 4.558 4.740 -0.001 0.000 0.186 140 N C 1.682 177.144 175.510 -0.081 0.000 1.019 140 N CA 1.403 54.455 53.050 0.004 0.000 0.856 140 N CB -0.081 38.463 38.487 0.095 0.000 0.993 140 N HN 0.355 nan 8.380 nan 0.000 0.426 141 Q N -0.541 119.234 119.800 -0.042 0.000 2.096 141 Q HA 0.043 4.382 4.340 -0.001 0.000 0.197 141 Q C 0.529 176.471 176.000 -0.097 0.000 0.964 141 Q CA 1.147 56.928 55.803 -0.037 0.000 0.838 141 Q CB -0.098 28.662 28.738 0.036 0.000 0.906 141 Q HN 0.450 nan 8.270 nan 0.000 0.444 142 T N -1.918 112.529 114.554 -0.179 0.000 3.504 142 T HA 0.282 4.631 4.350 -0.001 0.000 0.286 142 T C -2.269 172.196 174.700 -0.392 0.000 1.530 142 T CA -1.514 60.459 62.100 -0.211 0.000 1.652 142 T CB 1.253 70.057 68.868 -0.106 0.000 0.895 142 T HN -0.088 nan 8.240 nan 0.000 0.674 143 P HA -0.142 nan 4.420 nan 0.000 0.216 143 P C 1.143 178.161 177.300 -0.470 0.000 1.150 143 P CA 1.213 63.896 63.100 -0.695 0.000 0.837 143 P CB 0.102 31.414 31.700 -0.647 0.000 0.786 144 N N -0.542 117.986 118.700 -0.287 0.000 2.142 144 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 144 N C 2.178 177.582 175.510 -0.176 0.000 1.023 144 N CA 0.581 53.513 53.050 -0.198 0.000 0.852 144 N CB -0.304 38.099 38.487 -0.140 0.000 0.998 144 N HN 0.090 nan 8.380 nan 0.000 0.424 145 R N 1.244 121.649 120.500 -0.158 0.000 2.066 145 R HA -0.038 4.302 4.340 -0.001 0.000 0.232 145 R C 2.212 178.450 176.300 -0.103 0.000 1.131 145 R CA 1.337 57.392 56.100 -0.075 0.000 0.955 145 R CB -0.268 30.043 30.300 0.018 0.000 0.851 145 R HN 0.145 nan 8.270 nan 0.000 0.432 146 A N 1.500 124.098 122.820 -0.369 0.000 1.917 146 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 146 A C 2.059 179.531 177.584 -0.187 0.000 1.182 146 A CA 1.856 53.499 52.037 -0.656 0.000 0.633 146 A CB -0.440 17.583 19.000 -1.628 0.000 0.819 146 A HN 0.396 nan 8.150 nan 0.000 0.448 147 K N -0.776 119.553 120.400 -0.118 0.000 2.103 147 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 147 K C 2.339 178.952 176.600 0.022 0.000 1.048 147 K CA 1.437 57.742 56.287 0.029 0.000 0.930 147 K CB -0.180 32.313 32.500 -0.012 0.000 0.716 147 K HN 0.431 nan 8.250 nan 0.000 0.444 148 R N 0.306 120.780 120.500 -0.043 0.000 2.073 148 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 148 R C 2.317 178.680 176.300 0.104 0.000 1.134 148 R CA 1.336 57.383 56.100 -0.090 0.000 0.952 148 R CB -0.517 29.566 30.300 -0.361 0.000 0.850 148 R HN 0.017 nan 8.270 nan 0.000 0.433 149 V N 1.489 121.531 119.914 0.213 0.000 2.343 149 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 149 V C 2.289 178.533 176.094 0.250 0.000 1.051 149 V CA 1.695 64.151 62.300 0.260 0.000 1.036 149 V CB -0.373 31.729 31.823 0.465 0.000 0.654 149 V HN 0.268 nan 8.190 nan 0.000 0.451 150 I N -0.189 120.593 120.570 0.354 0.000 2.179 150 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 150 I C 2.539 178.802 176.117 0.242 0.000 1.088 150 I CA 1.873 63.407 61.300 0.389 0.000 1.357 150 I CB -0.578 37.618 38.000 0.326 0.000 1.051 150 I HN 0.291 nan 8.210 nan 0.000 0.409 151 T N -0.049 114.589 114.554 0.140 0.000 2.788 151 T HA -0.166 4.184 4.350 -0.001 0.000 0.268 151 T C 1.867 176.577 174.700 0.018 0.000 1.044 151 T CA 1.936 64.080 62.100 0.073 0.000 1.139 151 T CB -0.304 68.589 68.868 0.041 0.000 0.867 151 T HN 0.391 nan 8.240 nan 0.000 0.454 152 T N 1.341 115.892 114.554 -0.005 0.000 2.746 152 T HA -0.009 4.341 4.350 -0.001 0.000 0.267 152 T C 1.577 176.128 174.700 -0.248 0.000 1.039 152 T CA 1.071 63.071 62.100 -0.168 0.000 1.142 152 T CB -0.493 68.256 68.868 -0.197 0.000 0.866 152 T HN 0.402 nan 8.240 nan 0.000 0.444 153 F N 0.798 120.681 119.950 -0.112 0.000 2.206 153 F HA 0.060 4.586 4.527 -0.001 0.000 0.298 153 F C 2.801 178.443 175.800 -0.263 0.000 1.090 153 F CA 0.644 58.541 58.000 -0.171 0.000 1.323 153 F CB -0.058 38.949 39.000 0.012 0.000 1.028 153 F HN -0.057 nan 8.300 nan 0.000 0.492 154 R N 0.107 120.662 120.500 0.091 0.000 2.070 154 R HA -0.160 4.179 4.340 -0.001 0.000 0.233 154 R C 2.244 178.460 176.300 -0.140 0.000 1.137 154 R CA 2.120 58.247 56.100 0.044 0.000 0.945 154 R CB -0.478 29.880 30.300 0.097 0.000 0.845 154 R HN 0.341 nan 8.270 nan 0.000 0.430 155 T N -4.435 110.022 114.554 -0.161 0.000 3.037 155 T HA 0.183 4.532 4.350 -0.001 0.000 0.252 155 T C 1.266 175.781 174.700 -0.308 0.000 1.073 155 T CA 0.636 62.619 62.100 -0.195 0.000 1.091 155 T CB 0.748 69.554 68.868 -0.103 0.000 0.935 155 T HN 0.424 nan 8.240 nan 0.000 0.488 156 G N 1.520 110.080 108.800 -0.400 0.000 2.148 156 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.254 156 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.254 156 G C 0.250 174.913 174.900 -0.396 0.000 0.981 156 G CA 0.818 45.654 45.100 -0.440 0.000 0.670 156 G HN 1.319 nan 8.290 nan 0.000 0.528 157 T N -4.425 109.917 114.554 -0.353 0.000 2.887 157 T HA 0.571 4.920 4.350 -0.001 0.000 0.292 157 T C 0.245 174.755 174.700 -0.318 0.000 1.087 157 T CA -0.514 61.400 62.100 -0.311 0.000 1.009 157 T CB 1.280 70.085 68.868 -0.105 0.000 1.203 157 T HN 0.344 nan 8.240 nan 0.000 0.518 158 W N 0.676 121.974 121.300 -0.005 0.000 3.391 158 W HA 0.245 4.904 4.660 -0.001 0.000 0.372 158 W C 0.834 177.410 176.519 0.095 0.000 1.171 158 W CA -0.640 56.734 57.345 0.049 0.000 1.862 158 W CB 0.019 29.488 29.460 0.015 0.000 1.048 158 W HN 0.742 nan 8.180 nan 0.000 0.726 159 D N 0.875 121.409 120.400 0.224 0.000 2.133 159 D HA -0.219 4.420 4.640 -0.001 0.000 0.195 159 D C 2.245 178.629 176.300 0.140 0.000 0.997 159 D CA 1.760 55.852 54.000 0.153 0.000 0.840 159 D CB -0.573 40.270 40.800 0.071 0.000 0.947 159 D HN 0.210 nan 8.370 nan 0.000 0.452 160 A N -0.487 122.412 122.820 0.131 0.000 2.125 160 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 160 A C 1.374 178.853 177.584 -0.174 0.000 1.156 160 A CA 0.938 52.951 52.037 -0.040 0.000 0.671 160 A CB -0.612 18.323 19.000 -0.109 0.000 0.794 160 A HN 0.316 nan 8.150 nan 0.000 0.459 161 Y N -1.348 119.023 120.300 0.118 0.000 2.467 161 Y HA 0.214 4.763 4.550 -0.001 0.000 0.250 161 Y C 1.825 177.751 175.900 0.044 0.000 1.155 161 Y CA 0.192 58.342 58.100 0.084 0.000 1.249 161 Y CB 0.424 38.952 38.460 0.113 0.000 1.146 161 Y HN 0.148 nan 8.280 nan 0.000 0.524 162 K N -0.066 120.439 120.400 0.176 0.000 2.426 162 K HA -0.008 4.311 4.320 -0.001 0.000 0.193 162 K C 1.048 177.679 176.600 0.052 0.000 1.028 162 K CA 0.223 56.572 56.287 0.103 0.000 1.047 162 K CB 0.139 32.702 32.500 0.105 0.000 0.821 162 K HN 0.217 nan 8.250 nan 0.000 0.513 163 N N 0.425 119.148 118.700 0.038 0.000 2.092 163 N HA -0.067 4.672 4.740 -0.001 0.000 0.189 163 N C 0.385 175.898 175.510 0.005 0.000 1.040 163 N CA 0.818 53.874 53.050 0.009 0.000 0.845 163 N CB -0.094 38.383 38.487 -0.017 0.000 1.017 163 N HN -0.064 nan 8.380 nan 0.000 0.426 164 L N 0.000 121.228 121.223 0.008 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.846 54.840 0.010 0.000 0.813 164 L CB 0.000 42.062 42.059 0.005 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502