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 2nth_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSXRM 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 0.000 175.779 176.300 -0.868 0.000 1.140 1 M CA 0.000 54.784 55.300 -0.860 0.000 0.988 1 M CB 0.000 31.678 32.600 -1.537 0.000 1.302 2 N N 2.024 120.291 118.700 -0.723 0.000 3.106 2 N HA 0.475 5.216 4.740 0.000 0.000 0.253 2 N C -0.114 175.237 175.510 -0.265 0.000 1.506 2 N CA -0.711 52.144 53.050 -0.326 0.000 0.876 2 N CB 0.248 38.693 38.487 -0.071 0.000 1.452 2 N HN 0.574 nan 8.380 nan 0.000 0.542 3 I N -0.359 120.173 120.570 -0.064 0.000 2.264 3 I HA 0.004 4.174 4.170 0.000 0.000 0.248 3 I C 1.053 177.004 176.117 -0.276 0.000 1.111 3 I CA 1.412 62.616 61.300 -0.160 0.000 1.382 3 I CB -0.488 37.383 38.000 -0.214 0.000 1.060 3 I HN 0.591 nan 8.210 nan 0.000 0.418 4 F N 0.999 120.855 119.950 -0.156 0.000 2.113 4 F HA -0.147 4.380 4.527 0.000 0.000 0.297 4 F C 2.506 178.333 175.800 0.045 0.000 1.103 4 F CA 1.824 59.763 58.000 -0.101 0.000 1.248 4 F CB -0.721 38.199 39.000 -0.132 0.000 0.999 4 F HN 0.104 nan 8.300 nan 0.000 0.475 5 E N -0.183 120.065 120.200 0.081 0.000 2.106 5 E HA -0.246 4.104 4.350 0.000 0.000 0.192 5 E C 2.192 178.733 176.600 -0.099 0.000 0.984 5 E CA 1.195 57.582 56.400 -0.022 0.000 0.806 5 E CB -0.270 29.344 29.700 -0.143 0.000 0.750 5 E HN 0.438 nan 8.360 nan 0.000 0.458 6 M N 0.705 120.159 119.600 -0.244 0.000 2.067 6 M HA -0.172 4.308 4.480 0.000 0.000 0.260 6 M C 2.137 178.358 176.300 -0.131 0.000 1.069 6 M CA 1.519 56.593 55.300 -0.377 0.000 1.117 6 M CB 0.007 32.311 32.600 -0.493 0.000 1.334 6 M HN 0.122 nan 8.290 nan 0.000 0.407 7 L N -0.179 120.990 121.223 -0.091 0.000 2.141 7 L HA -0.191 4.149 4.340 0.000 0.000 0.209 7 L C 2.633 179.469 176.870 -0.056 0.000 1.094 7 L CA 0.934 55.724 54.840 -0.084 0.000 0.763 7 L CB -0.588 41.346 42.059 -0.209 0.000 0.908 7 L HN 0.338 nan 8.230 nan 0.000 0.437 8 R N 0.884 121.393 120.500 0.016 0.000 2.096 8 R HA -0.145 4.195 4.340 0.000 0.000 0.235 8 R C 1.971 178.247 176.300 -0.039 0.000 1.127 8 R CA 1.668 57.711 56.100 -0.094 0.000 0.968 8 R CB -0.571 29.735 30.300 0.010 0.000 0.861 8 R HN 0.284 nan 8.270 nan 0.000 0.440 9 I N 0.372 120.959 120.570 0.029 0.000 2.202 9 I HA -0.234 3.936 4.170 0.000 0.000 0.242 9 I C 1.419 177.587 176.117 0.084 0.000 1.091 9 I CA 1.582 62.928 61.300 0.078 0.000 1.368 9 I CB -0.280 37.836 38.000 0.194 0.000 1.058 9 I HN 0.184 nan 8.210 nan 0.000 0.410 10 D N 0.363 120.836 120.400 0.123 0.000 2.183 10 D HA -0.126 4.514 4.640 0.000 0.000 0.203 10 D C 2.018 178.365 176.300 0.078 0.000 0.969 10 D CA 1.036 55.110 54.000 0.123 0.000 0.842 10 D CB -0.041 40.866 40.800 0.178 0.000 0.957 10 D HN 0.351 nan 8.370 nan 0.000 0.484 11 E N 0.020 120.239 120.200 0.032 0.000 2.364 11 E HA 0.222 4.572 4.350 0.000 0.000 0.196 11 E C 1.356 177.967 176.600 0.020 0.000 0.990 11 E CA 0.412 56.846 56.400 0.056 0.000 0.886 11 E CB 0.816 30.543 29.700 0.046 0.000 0.866 11 E HN 0.183 nan 8.360 nan 0.000 0.493 12 G N 1.651 110.429 108.800 -0.037 0.000 2.741 12 G HA2 -0.217 3.743 3.960 0.000 0.000 0.222 12 G HA3 -0.217 3.743 3.960 0.000 0.000 0.222 12 G C -0.937 173.909 174.900 -0.090 0.000 1.364 12 G CA -0.129 44.932 45.100 -0.065 0.000 0.866 12 G HN 0.188 nan 8.290 nan 0.000 0.555 13 L N -0.203 120.963 121.223 -0.095 0.000 2.482 13 L HA 0.847 5.187 4.340 0.000 0.000 0.269 13 L C -0.205 176.615 176.870 -0.084 0.000 0.967 13 L CA -0.582 54.212 54.840 -0.076 0.000 0.851 13 L CB 1.645 43.664 42.059 -0.068 0.000 1.242 13 L HN 0.812 nan 8.230 nan 0.000 0.404 14 R N 5.192 125.660 120.500 -0.054 0.000 2.575 14 R HA 0.511 4.851 4.340 0.000 0.000 0.293 14 R C -0.002 176.336 176.300 0.064 0.000 0.983 14 R CA -0.713 55.346 56.100 -0.067 0.000 0.887 14 R CB 1.990 32.099 30.300 -0.318 0.000 1.184 14 R HN 0.716 nan 8.270 nan 0.000 0.445 15 L N 1.284 122.535 121.223 0.047 0.000 2.592 15 L HA 0.189 4.529 4.340 0.000 0.000 0.227 15 L C 0.403 177.325 176.870 0.087 0.000 1.127 15 L CA 0.322 55.201 54.840 0.066 0.000 0.884 15 L CB -0.128 41.952 42.059 0.035 0.000 1.065 15 L HN 0.298 nan 8.230 nan 0.000 0.457 16 K N 0.830 121.300 120.400 0.115 0.000 2.318 16 K HA 0.440 4.760 4.320 0.000 0.000 0.249 16 K C -0.431 176.297 176.600 0.214 0.000 0.942 16 K CA -0.610 55.750 56.287 0.123 0.000 0.808 16 K CB 1.302 33.856 32.500 0.089 0.000 1.189 16 K HN -0.115 nan 8.250 nan 0.000 0.428 17 I N 5.183 125.850 120.570 0.163 0.000 2.826 17 I HA -0.022 4.148 4.170 0.000 0.000 0.295 17 I C -0.147 176.141 176.117 0.285 0.000 1.213 17 I CA 0.645 62.050 61.300 0.174 0.000 1.436 17 I CB -0.205 37.831 38.000 0.060 0.000 1.348 17 I HN 0.655 nan 8.210 nan 0.000 0.570 18 Y N 4.326 124.727 120.300 0.169 0.000 2.677 18 Y HA 0.630 5.180 4.550 0.000 0.000 0.334 18 Y C -1.249 174.747 175.900 0.160 0.000 1.154 18 Y CA -1.592 56.599 58.100 0.152 0.000 1.070 18 Y CB 0.978 39.491 38.460 0.089 0.000 1.294 18 Y HN 0.248 nan 8.280 nan 0.000 0.475 19 K N 2.406 122.891 120.400 0.140 0.000 2.183 19 K HA 0.208 4.528 4.320 0.000 0.000 0.274 19 K C -0.824 175.792 176.600 0.028 0.000 1.009 19 K CA -0.807 55.440 56.287 -0.067 0.000 0.888 19 K CB 1.019 33.458 32.500 -0.102 0.000 1.078 19 K HN 0.808 nan 8.250 nan 0.000 0.459 20 D N 0.820 121.160 120.400 -0.101 0.000 2.376 20 D HA -0.087 4.553 4.640 0.000 0.000 0.268 20 D C 1.183 177.491 176.300 0.014 0.000 1.252 20 D CA -0.101 53.923 54.000 0.040 0.000 1.041 20 D CB -0.106 40.702 40.800 0.014 0.000 1.109 20 D HN 0.549 nan 8.370 nan 0.000 0.552 21 T N -3.286 111.287 114.554 0.032 0.000 2.929 21 T HA -0.117 4.233 4.350 0.000 0.000 0.271 21 T C 1.071 175.712 174.700 -0.099 0.000 1.085 21 T CA 0.870 62.965 62.100 -0.009 0.000 1.125 21 T CB -0.221 68.662 68.868 0.025 0.000 0.874 21 T HN 0.368 nan 8.240 nan 0.000 0.494 22 E N 0.795 120.874 120.200 -0.201 0.000 2.474 22 E HA 0.262 4.612 4.350 0.000 0.000 0.195 22 E C 1.611 177.814 176.600 -0.662 0.000 1.039 22 E CA 0.553 56.691 56.400 -0.437 0.000 0.881 22 E CB 0.231 29.576 29.700 -0.592 0.000 0.970 22 E HN 0.736 nan 8.360 nan 0.000 0.486 23 G N 1.038 109.574 108.800 -0.440 0.000 2.157 23 G HA2 -0.276 3.684 3.960 0.000 0.000 0.239 23 G HA3 -0.276 3.684 3.960 0.000 0.000 0.239 23 G C -0.039 174.632 174.900 -0.381 0.000 0.982 23 G CA -0.115 44.759 45.100 -0.378 0.000 0.650 23 G HN 0.305 nan 8.290 nan 0.000 0.527 24 Y N -0.265 119.905 120.300 -0.216 0.000 2.308 24 Y HA 0.535 5.085 4.550 0.000 0.000 0.329 24 Y C 1.031 176.750 175.900 -0.303 0.000 1.111 24 Y CA -1.408 56.536 58.100 -0.261 0.000 1.179 24 Y CB 0.709 39.084 38.460 -0.143 0.000 1.201 24 Y HN 0.174 nan 8.280 nan 0.000 0.483 25 Y N 2.057 122.391 120.300 0.057 0.000 2.717 25 Y HA 0.081 4.631 4.550 0.000 0.000 0.330 25 Y C 0.570 176.377 175.900 -0.154 0.000 1.217 25 Y CA 0.462 58.522 58.100 -0.068 0.000 1.506 25 Y CB 0.414 38.856 38.460 -0.030 0.000 1.268 25 Y HN 0.555 nan 8.280 nan 0.000 0.561 26 T N 4.488 118.937 114.554 -0.174 0.000 2.816 26 T HA 0.688 5.038 4.350 0.000 0.000 0.299 26 T C -1.299 173.226 174.700 -0.292 0.000 1.230 26 T CA -0.742 61.164 62.100 -0.323 0.000 1.007 26 T CB 2.101 70.614 68.868 -0.593 0.000 1.289 26 T HN 0.554 nan 8.240 nan 0.000 0.508 27 I N -0.683 119.892 120.570 0.007 0.000 3.066 27 I HA 0.537 4.708 4.170 0.000 0.000 0.307 27 I C 0.567 176.871 176.117 0.312 0.000 1.366 27 I CA 0.333 61.780 61.300 0.244 0.000 0.972 27 I CB 1.560 39.670 38.000 0.185 0.000 1.307 27 I HN 0.926 nan 8.210 nan 0.000 0.470 28 G N 4.310 113.274 108.800 0.272 0.000 2.591 28 G HA2 -0.286 3.674 3.960 0.000 0.000 0.298 28 G HA3 -0.286 3.674 3.960 0.000 0.000 0.298 28 G C -0.100 174.888 174.900 0.145 0.000 1.195 28 G CA 0.419 45.623 45.100 0.172 0.000 0.989 28 G HN 0.738 nan 8.290 nan 0.000 0.551 29 I N 2.640 123.250 120.570 0.067 0.000 2.417 29 I HA 0.473 4.643 4.170 0.000 0.000 0.283 29 I C 1.393 177.601 176.117 0.151 0.000 1.121 29 I CA 0.723 61.966 61.300 -0.095 0.000 1.211 29 I CB 0.236 37.821 38.000 -0.692 0.000 1.492 29 I HN 1.762 nan 8.210 nan 0.000 0.522 30 G N 2.991 111.958 108.800 0.280 0.000 2.179 30 G HA2 -0.346 3.614 3.960 0.000 0.000 0.257 30 G HA3 -0.346 3.614 3.960 0.000 0.000 0.257 30 G C 0.190 175.257 174.900 0.278 0.000 1.010 30 G CA 0.059 45.381 45.100 0.371 0.000 0.736 30 G HN 0.751 nan 8.290 nan 0.000 0.513 31 H N -0.204 118.963 119.070 0.162 0.000 3.004 31 H HA 0.515 5.072 4.556 0.000 0.000 0.267 31 H C 0.660 175.988 175.328 0.000 0.000 1.165 31 H CA -0.809 55.277 56.048 0.063 0.000 1.450 31 H CB 0.288 30.105 29.762 0.091 0.000 1.488 31 H HN 0.344 nan 8.280 nan 0.000 0.478 32 L N 5.697 126.645 121.223 -0.459 0.000 2.462 32 L HA 0.058 4.398 4.340 0.000 0.000 0.272 32 L C -0.086 176.534 176.870 -0.417 0.000 1.166 32 L CA 0.502 55.144 54.840 -0.331 0.000 0.880 32 L CB 0.221 42.129 42.059 -0.251 0.000 1.142 32 L HN 0.858 nan 8.230 nan 0.000 0.473 33 L N 3.129 124.252 121.223 -0.167 0.000 2.200 33 L HA 0.247 4.587 4.340 0.000 0.000 0.200 33 L C 0.830 177.663 176.870 -0.061 0.000 1.072 33 L CA 0.801 55.603 54.840 -0.063 0.000 0.787 33 L CB -0.062 42.025 42.059 0.046 0.000 0.957 33 L HN 0.811 nan 8.230 nan 0.000 0.459 34 T N -1.990 112.532 114.554 -0.053 0.000 2.831 34 T HA 0.180 4.531 4.350 0.000 0.000 0.333 34 T C -0.555 174.046 174.700 -0.164 0.000 1.684 34 T CA -0.654 61.395 62.100 -0.085 0.000 1.049 34 T CB 1.414 70.277 68.868 -0.008 0.000 1.518 34 T HN -0.017 nan 8.240 nan 0.000 0.491 35 K N 1.050 121.263 120.400 -0.312 0.000 2.404 35 K HA 0.220 4.540 4.320 0.000 0.000 0.194 35 K C 0.861 177.355 176.600 -0.178 0.000 1.023 35 K CA -0.114 55.810 56.287 -0.605 0.000 1.094 35 K CB 0.372 32.382 32.500 -0.816 0.000 0.841 35 K HN 0.451 nan 8.250 nan 0.000 0.523 36 S N 1.700 117.375 115.700 -0.042 0.000 2.560 36 S HA 0.074 4.544 4.470 0.000 0.000 0.284 36 S C -1.862 172.831 174.600 0.155 0.000 1.327 36 S CA -1.236 56.995 58.200 0.052 0.000 1.055 36 S CB 0.759 63.992 63.200 0.054 0.000 0.868 36 S HN -0.059 nan 8.310 nan 0.000 0.506 37 P HA 0.093 nan 4.420 nan 0.000 0.236 37 P C -0.120 177.354 177.300 0.289 0.000 1.177 37 P CA 0.232 63.435 63.100 0.171 0.000 0.773 37 P CB 0.179 31.939 31.700 0.099 0.000 0.878 38 S N 0.284 116.112 115.700 0.215 0.000 2.474 38 S HA 0.139 4.609 4.470 0.000 0.000 0.276 38 S C 1.070 175.693 174.600 0.038 0.000 1.227 38 S CA -0.651 57.627 58.200 0.131 0.000 1.050 38 S CB -0.046 63.187 63.200 0.054 0.000 0.939 38 S HN -0.121 nan 8.310 nan 0.000 0.490 39 L N 6.128 127.285 121.223 -0.110 0.000 2.131 39 L HA 0.000 4.340 4.340 0.000 0.000 0.210 39 L C 1.883 178.579 176.870 -0.290 0.000 1.092 39 L CA 1.815 56.346 54.840 -0.515 0.000 0.759 39 L CB -0.856 40.984 42.059 -0.365 0.000 0.903 39 L HN 0.686 nan 8.230 nan 0.000 0.435 40 N N 0.144 118.764 118.700 -0.133 0.000 2.166 40 N HA -0.122 4.618 4.740 0.000 0.000 0.186 40 N C 1.811 177.277 175.510 -0.073 0.000 1.019 40 N CA 1.425 54.423 53.050 -0.087 0.000 0.856 40 N CB -0.262 38.198 38.487 -0.045 0.000 0.993 40 N HN 0.532 nan 8.380 nan 0.000 0.426 41 A N 1.129 123.915 122.820 -0.056 0.000 1.898 41 A HA 0.054 4.374 4.320 0.000 0.000 0.216 41 A C 2.393 179.951 177.584 -0.044 0.000 1.181 41 A CA 1.749 53.769 52.037 -0.029 0.000 0.620 41 A CB -0.694 18.308 19.000 0.003 0.000 0.819 41 A HN 0.304 nan 8.150 nan 0.000 0.442 42 A N -0.173 122.590 122.820 -0.094 0.000 1.933 42 A HA -0.152 4.168 4.320 0.000 0.000 0.218 42 A C 2.102 179.631 177.584 -0.091 0.000 1.175 42 A CA 1.806 53.782 52.037 -0.101 0.000 0.628 42 A CB -0.403 18.424 19.000 -0.288 0.000 0.814 42 A HN 0.539 nan 8.150 nan 0.000 0.444 43 K N -0.461 119.866 120.400 -0.120 0.000 2.097 43 K HA -0.089 4.231 4.320 0.000 0.000 0.205 43 K C 2.419 178.997 176.600 -0.038 0.000 1.050 43 K CA 1.261 57.504 56.287 -0.074 0.000 0.938 43 K CB -0.173 32.279 32.500 -0.080 0.000 0.718 43 K HN 0.462 nan 8.250 nan 0.000 0.442 44 S N 1.031 116.710 115.700 -0.035 0.000 2.368 44 S HA -0.144 4.326 4.470 0.000 0.000 0.224 44 S C 1.787 176.384 174.600 -0.005 0.000 1.029 44 S CA 1.125 59.315 58.200 -0.018 0.000 0.988 44 S CB -0.064 63.126 63.200 -0.017 0.000 0.838 44 S HN 0.188 nan 8.310 nan 0.000 0.462 45 E N 0.888 121.088 120.200 -0.001 0.000 2.077 45 E HA -0.125 4.225 4.350 0.000 0.000 0.193 45 E C 2.080 178.703 176.600 0.038 0.000 0.989 45 E CA 0.931 57.344 56.400 0.021 0.000 0.800 45 E CB -0.614 29.102 29.700 0.027 0.000 0.746 45 E HN 0.481 nan 8.360 nan 0.000 0.452 46 L N 1.969 123.211 121.223 0.030 0.000 2.017 46 L HA -0.165 4.175 4.340 0.000 0.000 0.208 46 L C 1.555 178.433 176.870 0.013 0.000 1.073 46 L CA 1.951 56.811 54.840 0.034 0.000 0.745 46 L CB -0.590 41.484 42.059 0.024 0.000 0.894 46 L HN -0.102 nan 8.230 nan 0.000 0.432 47 D N -0.230 120.172 120.400 0.004 0.000 2.123 47 D HA -0.247 4.393 4.640 0.000 0.000 0.196 47 D C 2.126 178.427 176.300 0.001 0.000 0.992 47 D CA 1.557 55.556 54.000 -0.000 0.000 0.833 47 D CB -0.147 40.650 40.800 -0.004 0.000 0.954 47 D HN 0.437 nan 8.370 nan 0.000 0.455 48 K N 0.575 120.978 120.400 0.005 0.000 2.097 48 K HA -0.060 4.260 4.320 0.000 0.000 0.205 48 K C 1.975 178.578 176.600 0.005 0.000 1.050 48 K CA 1.215 57.505 56.287 0.006 0.000 0.938 48 K CB -0.011 32.495 32.500 0.009 0.000 0.718 48 K HN 0.035 nan 8.250 nan 0.000 0.442 49 A N 1.201 124.026 122.820 0.009 0.000 1.898 49 A HA -0.083 4.238 4.320 0.000 0.000 0.216 49 A C 1.955 179.520 177.584 -0.031 0.000 1.181 49 A CA 1.111 53.142 52.037 -0.011 0.000 0.620 49 A CB -0.274 18.713 19.000 -0.021 0.000 0.819 49 A HN 0.297 nan 8.150 nan 0.000 0.442 50 I N -1.507 119.049 120.570 -0.023 0.000 2.703 50 I HA 0.102 4.272 4.170 0.000 0.000 0.259 50 I C 1.800 177.911 176.117 -0.010 0.000 1.151 50 I CA 1.404 62.692 61.300 -0.020 0.000 1.470 50 I CB -1.424 36.568 38.000 -0.013 0.000 1.112 50 I HN 0.534 nan 8.210 nan 0.000 0.437 51 G N 2.652 111.449 108.800 -0.006 0.000 2.142 51 G HA2 -0.240 3.721 3.960 0.000 0.000 0.225 51 G HA3 -0.240 3.721 3.960 0.000 0.000 0.225 51 G C 0.321 175.220 174.900 -0.003 0.000 1.015 51 G CA 0.351 45.449 45.100 -0.004 0.000 0.716 51 G HN 0.607 nan 8.290 nan 0.000 0.508 52 R N -2.011 118.488 120.500 -0.003 0.000 2.716 52 R HA 0.561 4.901 4.340 0.000 0.000 0.271 52 R C -1.174 175.125 176.300 -0.002 0.000 1.028 52 R CA -1.093 55.006 56.100 -0.002 0.000 0.883 52 R CB 0.265 30.564 30.300 -0.001 0.000 1.250 52 R HN 0.019 nan 8.270 nan 0.000 0.465 53 N N 1.142 119.840 118.700 -0.002 0.000 2.415 53 N HA 0.026 4.766 4.740 0.000 0.000 0.250 53 N C 0.349 175.857 175.510 -0.002 0.000 1.127 53 N CA 0.386 53.434 53.050 -0.003 0.000 0.945 53 N CB 1.365 39.849 38.487 -0.004 0.000 1.196 53 N HN 0.721 nan 8.380 nan 0.000 0.499 54 T N 0.386 114.938 114.554 -0.002 0.000 3.031 54 T HA 0.007 4.357 4.350 0.000 0.000 0.254 54 T C 0.756 175.456 174.700 -0.001 0.000 1.060 54 T CA 0.100 62.200 62.100 0.000 0.000 1.135 54 T CB -0.150 68.720 68.868 0.004 0.000 0.896 54 T HN 0.500 nan 8.240 nan 0.000 0.472 55 N N 1.208 119.903 118.700 -0.007 0.000 2.714 55 N HA -0.136 4.604 4.740 0.000 0.000 0.253 55 N C 0.923 176.428 175.510 -0.008 0.000 1.024 55 N CA 1.365 54.408 53.050 -0.011 0.000 0.726 55 N CB -1.563 36.919 38.487 -0.008 0.000 0.908 55 N HN 1.164 nan 8.380 nan 0.000 0.542 56 G N -2.406 106.389 108.800 -0.009 0.000 2.184 56 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 56 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 56 G C -0.011 174.905 174.900 0.027 0.000 0.975 56 G CA 0.523 45.624 45.100 0.002 0.000 0.642 56 G HN 0.951 nan 8.290 nan 0.000 0.536 57 V N 1.935 121.864 119.914 0.024 0.000 2.588 57 V HA 0.775 4.895 4.120 0.000 0.000 0.304 57 V C 0.481 176.592 176.094 0.029 0.000 1.042 57 V CA -0.410 61.910 62.300 0.032 0.000 0.877 57 V CB 1.817 33.655 31.823 0.025 0.000 0.996 57 V HN 0.699 nan 8.190 nan 0.000 0.425 58 I N 1.021 121.612 120.570 0.036 0.000 3.206 58 I HA 0.888 5.058 4.170 0.000 0.000 0.313 58 I C 0.265 176.398 176.117 0.027 0.000 1.103 58 I CA -0.656 60.661 61.300 0.029 0.000 0.985 58 I CB 2.521 40.540 38.000 0.032 0.000 1.240 58 I HN 0.640 nan 8.210 nan 0.000 0.464 59 T N -1.343 113.224 114.554 0.022 0.000 2.881 59 T HA 0.303 4.653 4.350 0.000 0.000 0.278 59 T C 0.729 175.443 174.700 0.024 0.000 0.982 59 T CA -0.538 61.574 62.100 0.019 0.000 0.989 59 T CB 1.826 70.703 68.868 0.014 0.000 1.058 59 T HN 0.882 nan 8.240 nan 0.000 0.529 60 K N -0.007 120.405 120.400 0.020 0.000 2.097 60 K HA -0.150 4.171 4.320 0.000 0.000 0.206 60 K C 1.420 178.039 176.600 0.032 0.000 1.049 60 K CA 1.605 57.906 56.287 0.023 0.000 0.933 60 K CB -0.313 32.196 32.500 0.015 0.000 0.717 60 K HN 0.586 nan 8.250 nan 0.000 0.442 61 D N 0.868 121.283 120.400 0.025 0.000 2.117 61 D HA -0.148 4.493 4.640 0.000 0.000 0.197 61 D C 1.657 177.978 176.300 0.035 0.000 0.987 61 D CA 1.240 55.256 54.000 0.027 0.000 0.829 61 D CB -0.013 40.797 40.800 0.015 0.000 0.961 61 D HN 0.360 nan 8.370 nan 0.000 0.460 62 E N 0.287 120.503 120.200 0.028 0.000 2.072 62 E HA -0.093 4.257 4.350 0.000 0.000 0.191 62 E C 2.088 178.711 176.600 0.038 0.000 0.985 62 E CA 0.925 57.340 56.400 0.024 0.000 0.801 62 E CB -0.042 29.666 29.700 0.014 0.000 0.750 62 E HN 0.199 nan 8.360 nan 0.000 0.452 63 A N 1.432 124.282 122.820 0.051 0.000 1.902 63 A HA -0.243 4.077 4.320 0.000 0.000 0.217 63 A C 1.891 179.554 177.584 0.131 0.000 1.181 63 A CA 1.500 53.581 52.037 0.074 0.000 0.623 63 A CB -0.389 18.648 19.000 0.061 0.000 0.818 63 A HN 0.165 nan 8.150 nan 0.000 0.443 64 E N -0.627 119.653 120.200 0.134 0.000 2.204 64 E HA -0.162 4.188 4.350 0.000 0.000 0.194 64 E C 2.021 178.750 176.600 0.214 0.000 0.989 64 E CA 1.138 57.672 56.400 0.222 0.000 0.824 64 E CB -0.076 29.714 29.700 0.150 0.000 0.756 64 E HN 0.683 nan 8.360 nan 0.000 0.477 65 K N 1.126 121.599 120.400 0.122 0.000 2.025 65 K HA -0.111 4.210 4.320 0.000 0.000 0.207 65 K C 2.065 178.729 176.600 0.106 0.000 1.049 65 K CA 0.807 57.147 56.287 0.088 0.000 0.933 65 K CB 0.023 32.547 32.500 0.040 0.000 0.714 65 K HN 0.065 nan 8.250 nan 0.000 0.438 66 L N 0.220 121.492 121.223 0.082 0.000 2.083 66 L HA -0.151 4.189 4.340 0.000 0.000 0.209 66 L C 2.396 179.420 176.870 0.257 0.000 1.083 66 L CA 1.234 56.094 54.840 0.033 0.000 0.752 66 L CB -0.490 41.462 42.059 -0.178 0.000 0.899 66 L HN 0.251 nan 8.230 nan 0.000 0.433 67 F N 1.193 121.242 119.950 0.165 0.000 2.102 67 F HA -0.274 4.253 4.527 0.000 0.000 0.298 67 F C 2.247 178.243 175.800 0.326 0.000 1.105 67 F CA 1.700 59.871 58.000 0.286 0.000 1.239 67 F CB -0.063 39.094 39.000 0.261 0.000 0.991 67 F HN 0.153 nan 8.300 nan 0.000 0.474 68 N N -0.155 118.714 118.700 0.282 0.000 2.069 68 N HA -0.250 4.490 4.740 0.000 0.000 0.191 68 N C 1.687 177.290 175.510 0.155 0.000 1.031 68 N CA 1.612 54.791 53.050 0.214 0.000 0.852 68 N CB -0.202 38.357 38.487 0.120 0.000 1.018 68 N HN 0.458 nan 8.380 nan 0.000 0.423 69 Q N 0.360 120.244 119.800 0.140 0.000 2.084 69 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 69 Q C 1.083 177.151 176.000 0.113 0.000 0.978 69 Q CA 1.108 56.972 55.803 0.102 0.000 0.844 69 Q CB 0.064 28.847 28.738 0.075 0.000 0.898 69 Q HN 0.396 nan 8.270 nan 0.000 0.426 70 D N -0.148 120.364 120.400 0.187 0.000 2.144 70 D HA -0.106 4.534 4.640 0.000 0.000 0.200 70 D C 1.960 178.380 176.300 0.199 0.000 0.978 70 D CA 0.815 54.925 54.000 0.183 0.000 0.833 70 D CB -0.064 40.903 40.800 0.278 0.000 0.961 70 D HN 0.045 nan 8.370 nan 0.000 0.470 71 V N 1.099 121.103 119.914 0.151 0.000 2.358 71 V HA -0.202 3.918 4.120 0.000 0.000 0.246 71 V C 2.147 178.222 176.094 -0.032 0.000 1.047 71 V CA 1.622 63.894 62.300 -0.048 0.000 1.035 71 V CB -0.371 31.089 31.823 -0.605 0.000 0.658 71 V HN 0.072 nan 8.190 nan 0.000 0.452 72 D N 0.502 120.909 120.400 0.011 0.000 2.104 72 D HA -0.166 4.474 4.640 0.000 0.000 0.194 72 D C 2.153 178.453 176.300 0.000 0.000 0.994 72 D CA 1.748 55.758 54.000 0.018 0.000 0.830 72 D CB -0.166 40.661 40.800 0.045 0.000 0.959 72 D HN 0.362 nan 8.370 nan 0.000 0.452 73 A N 0.377 123.205 122.820 0.013 0.000 1.933 73 A HA 0.014 4.334 4.320 0.000 0.000 0.218 73 A C 2.341 179.908 177.584 -0.027 0.000 1.175 73 A CA 2.280 54.313 52.037 -0.007 0.000 0.628 73 A CB -0.832 18.166 19.000 -0.004 0.000 0.814 73 A HN 0.311 nan 8.150 nan 0.000 0.444 74 A N -0.626 122.189 122.820 -0.009 0.000 1.898 74 A HA 0.046 4.366 4.320 0.000 0.000 0.216 74 A C 2.217 179.758 177.584 -0.073 0.000 1.181 74 A CA 1.663 53.690 52.037 -0.016 0.000 0.620 74 A CB -0.844 18.202 19.000 0.076 0.000 0.819 74 A HN 0.361 nan 8.150 nan 0.000 0.442 75 V N 0.297 120.158 119.914 -0.088 0.000 2.295 75 V HA -0.212 3.908 4.120 0.000 0.000 0.246 75 V C 2.690 178.678 176.094 -0.176 0.000 1.049 75 V CA 1.963 64.160 62.300 -0.172 0.000 1.024 75 V CB -0.780 30.971 31.823 -0.120 0.000 0.648 75 V HN 0.433 nan 8.190 nan 0.000 0.447 76 R N 0.643 121.083 120.500 -0.100 0.000 2.115 76 R HA -0.031 4.309 4.340 0.000 0.000 0.230 76 R C 2.385 178.634 176.300 -0.085 0.000 1.111 76 R CA 1.263 57.314 56.100 -0.082 0.000 0.976 76 R CB -1.420 28.853 30.300 -0.045 0.000 0.870 76 R HN 0.564 nan 8.270 nan 0.000 0.445 77 G N 0.900 109.651 108.800 -0.082 0.000 2.408 77 G HA2 -0.183 3.778 3.960 0.000 0.000 0.217 77 G HA3 -0.183 3.778 3.960 0.000 0.000 0.217 77 G C 1.615 176.462 174.900 -0.089 0.000 1.150 77 G CA 0.298 45.355 45.100 -0.072 0.000 0.776 77 G HN 0.225 nan 8.290 nan 0.000 0.542 78 I N 0.369 120.857 120.570 -0.137 0.000 2.202 78 I HA -0.094 4.076 4.170 0.000 0.000 0.242 78 I C 2.551 178.575 176.117 -0.156 0.000 1.091 78 I CA 0.747 61.946 61.300 -0.168 0.000 1.368 78 I CB -0.126 37.681 38.000 -0.323 0.000 1.058 78 I HN 0.107 nan 8.210 nan 0.000 0.410 79 L N 0.095 121.209 121.223 -0.182 0.000 2.275 79 L HA -0.110 4.230 4.340 0.000 0.000 0.215 79 L C 2.270 179.105 176.870 -0.058 0.000 1.119 79 L CA 0.957 55.728 54.840 -0.114 0.000 0.790 79 L CB -0.486 41.507 42.059 -0.109 0.000 0.919 79 L HN 0.206 nan 8.230 nan 0.000 0.443 80 R N -0.589 119.877 120.500 -0.056 0.000 2.300 80 R HA 0.065 4.405 4.340 0.000 0.000 0.199 80 R C 0.594 176.877 176.300 -0.027 0.000 0.920 80 R CA -0.119 55.961 56.100 -0.035 0.000 1.046 80 R CB -0.069 30.211 30.300 -0.033 0.000 0.984 80 R HN 0.190 nan 8.270 nan 0.000 0.493 81 N N 1.014 119.695 118.700 -0.032 0.000 2.414 81 N HA 0.107 4.847 4.740 0.000 0.000 0.256 81 N C 0.431 175.936 175.510 -0.008 0.000 1.029 81 N CA 0.031 53.069 53.050 -0.020 0.000 0.948 81 N CB 1.698 40.170 38.487 -0.025 0.000 1.102 81 N HN 0.038 nan 8.380 nan 0.000 0.496 82 A N 4.154 126.972 122.820 -0.003 0.000 2.070 82 A HA -0.123 4.198 4.320 0.000 0.000 0.220 82 A C 1.852 179.442 177.584 0.010 0.000 1.159 82 A CA 1.347 53.387 52.037 0.004 0.000 0.656 82 A CB 0.026 19.028 19.000 0.004 0.000 0.800 82 A HN 0.633 nan 8.150 nan 0.000 0.453 83 K N -0.532 119.873 120.400 0.009 0.000 2.128 83 K HA 0.255 4.575 4.320 0.000 0.000 0.202 83 K C 1.672 178.285 176.600 0.022 0.000 1.050 83 K CA 0.778 57.074 56.287 0.014 0.000 0.966 83 K CB -0.279 32.229 32.500 0.013 0.000 0.759 83 K HN 0.458 nan 8.250 nan 0.000 0.454 84 L N 0.384 121.618 121.223 0.018 0.000 2.162 84 L HA 0.014 4.354 4.340 0.000 0.000 0.205 84 L C 2.315 179.222 176.870 0.062 0.000 1.086 84 L CA 0.776 55.636 54.840 0.032 0.000 0.778 84 L CB -0.257 41.805 42.059 0.005 0.000 0.928 84 L HN 0.122 nan 8.230 nan 0.000 0.446 85 K N 0.713 121.137 120.400 0.040 0.000 2.020 85 K HA -0.208 4.112 4.320 0.000 0.000 0.212 85 K C -0.514 176.155 176.600 0.115 0.000 1.050 85 K CA 1.897 58.224 56.287 0.068 0.000 0.929 85 K CB -0.819 31.702 32.500 0.035 0.000 0.714 85 K HN 0.142 nan 8.250 nan 0.000 0.443 86 P HA -0.145 nan 4.420 nan 0.000 0.216 86 P C 1.317 178.669 177.300 0.087 0.000 1.150 86 P CA 1.041 64.183 63.100 0.071 0.000 0.837 86 P CB 0.088 31.814 31.700 0.043 0.000 0.786 87 V N -1.483 118.490 119.914 0.098 0.000 2.307 87 V HA -0.259 3.861 4.120 0.000 0.000 0.245 87 V C 2.292 178.480 176.094 0.157 0.000 1.045 87 V CA 1.662 64.026 62.300 0.106 0.000 1.024 87 V CB -1.432 30.445 31.823 0.090 0.000 0.651 87 V HN 0.044 nan 8.190 nan 0.000 0.449 88 Y N 1.450 121.782 120.300 0.054 0.000 2.128 88 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 88 Y C 2.442 178.375 175.900 0.055 0.000 1.154 88 Y CA 2.148 60.283 58.100 0.059 0.000 1.149 88 Y CB -0.234 38.249 38.460 0.039 0.000 0.976 88 Y HN 0.295 nan 8.280 nan 0.000 0.505 89 D N -0.695 119.817 120.400 0.187 0.000 2.221 89 D HA -0.173 4.467 4.640 0.000 0.000 0.204 89 D C 2.355 178.666 176.300 0.018 0.000 0.982 89 D CA 1.585 55.635 54.000 0.084 0.000 0.857 89 D CB -0.434 40.429 40.800 0.105 0.000 0.934 89 D HN 0.490 nan 8.370 nan 0.000 0.475 90 S N -0.590 115.133 115.700 0.039 0.000 2.489 90 S HA 0.005 4.475 4.470 0.000 0.000 0.228 90 S C 1.012 175.646 174.600 0.056 0.000 0.995 90 S CA -0.086 58.141 58.200 0.044 0.000 0.934 90 S CB -0.153 63.081 63.200 0.056 0.000 0.771 90 S HN 0.093 nan 8.310 nan 0.000 0.522 91 L N 2.909 124.139 121.223 0.011 0.000 2.421 91 L HA 0.392 4.732 4.340 0.000 0.000 0.263 91 L C 0.507 177.325 176.870 -0.086 0.000 1.122 91 L CA -0.962 53.883 54.840 0.008 0.000 0.804 91 L CB 0.537 42.588 42.059 -0.014 0.000 1.150 91 L HN 0.365 nan 8.230 nan 0.000 0.457 92 D N 1.070 121.424 120.400 -0.077 0.000 2.377 92 D HA 0.107 4.747 4.640 0.000 0.000 0.245 92 D C 0.756 176.953 176.300 -0.173 0.000 1.196 92 D CA -0.205 53.729 54.000 -0.111 0.000 0.962 92 D CB 1.487 42.217 40.800 -0.116 0.000 1.127 92 D HN 0.574 nan 8.370 nan 0.000 0.471 93 A N 0.812 123.547 122.820 -0.142 0.000 1.940 93 A HA -0.120 4.200 4.320 0.000 0.000 0.219 93 A C 2.311 179.794 177.584 -0.169 0.000 1.176 93 A CA 1.399 53.360 52.037 -0.126 0.000 0.631 93 A CB -0.820 18.158 19.000 -0.037 0.000 0.814 93 A HN 0.444 nan 8.150 nan 0.000 0.446 94 V N -0.203 119.542 119.914 -0.281 0.000 2.307 94 V HA -0.223 3.897 4.120 0.000 0.000 0.245 94 V C 2.582 178.333 176.094 -0.570 0.000 1.045 94 V CA 2.114 64.068 62.300 -0.577 0.000 1.024 94 V CB -0.761 30.583 31.823 -0.798 0.000 0.651 94 V HN 0.525 nan 8.190 nan 0.000 0.449 95 R N -0.326 119.913 120.500 -0.436 0.000 2.148 95 R HA -0.064 4.276 4.340 0.000 0.000 0.227 95 R C 2.501 178.655 176.300 -0.244 0.000 1.103 95 R CA 0.990 56.865 56.100 -0.374 0.000 0.983 95 R CB -0.289 29.887 30.300 -0.206 0.000 0.874 95 R HN 0.469 nan 8.270 nan 0.000 0.451 96 R N 0.346 120.716 120.500 -0.216 0.000 2.096 96 R HA -0.080 4.260 4.340 0.000 0.000 0.235 96 R C 2.292 178.582 176.300 -0.017 0.000 1.127 96 R CA 1.394 57.389 56.100 -0.175 0.000 0.968 96 R CB -0.287 29.745 30.300 -0.446 0.000 0.861 96 R HN 0.189 nan 8.270 nan 0.000 0.440 97 A N 1.061 123.821 122.820 -0.100 0.000 1.933 97 A HA -0.095 4.225 4.320 0.000 0.000 0.218 97 A C 2.335 179.837 177.584 -0.136 0.000 1.175 97 A CA 1.593 53.605 52.037 -0.042 0.000 0.628 97 A CB -0.545 18.512 19.000 0.094 0.000 0.814 97 A HN 0.396 nan 8.150 nan 0.000 0.444 98 A N -0.597 122.004 122.820 -0.365 0.000 1.933 98 A HA -0.027 4.293 4.320 0.000 0.000 0.218 98 A C 2.110 179.510 177.584 -0.306 0.000 1.175 98 A CA 1.707 53.396 52.037 -0.581 0.000 0.628 98 A CB -0.538 17.559 19.000 -1.505 0.000 0.814 98 A HN 0.608 nan 8.150 nan 0.000 0.444 99 L N -0.098 121.095 121.223 -0.050 0.000 2.056 99 L HA -0.044 4.296 4.340 0.000 0.000 0.207 99 L C 2.197 179.140 176.870 0.121 0.000 1.078 99 L CA 1.576 56.569 54.840 0.255 0.000 0.749 99 L CB -0.413 41.869 42.059 0.371 0.000 0.901 99 L HN 0.429 nan 8.230 nan 0.000 0.433 100 I N -0.316 120.315 120.570 0.101 0.000 2.226 100 I HA -0.303 3.867 4.170 0.000 0.000 0.245 100 I C 2.383 178.536 176.117 0.059 0.000 1.100 100 I CA 1.309 62.647 61.300 0.062 0.000 1.374 100 I CB -0.612 37.410 38.000 0.036 0.000 1.057 100 I HN 0.437 nan 8.210 nan 0.000 0.413 101 N N 1.384 120.097 118.700 0.022 0.000 2.069 101 N HA -0.205 4.535 4.740 0.000 0.000 0.191 101 N C 1.968 177.543 175.510 0.108 0.000 1.031 101 N CA 1.823 54.902 53.050 0.048 0.000 0.852 101 N CB -0.108 38.401 38.487 0.037 0.000 1.018 101 N HN 0.284 nan 8.380 nan 0.000 0.423 102 M N 0.023 119.639 119.600 0.027 0.000 2.117 102 M HA -0.138 4.342 4.480 0.000 0.000 0.262 102 M C 2.245 178.481 176.300 -0.107 0.000 1.065 102 M CA 1.134 56.348 55.300 -0.144 0.000 1.114 102 M CB -0.231 32.169 32.600 -0.333 0.000 1.361 102 M HN -0.042 nan 8.290 nan 0.000 0.408 103 V N -0.159 119.734 119.914 -0.033 0.000 2.427 103 V HA -0.259 3.861 4.120 0.000 0.000 0.248 103 V C 2.107 178.231 176.094 0.050 0.000 1.051 103 V CA 1.735 64.022 62.300 -0.022 0.000 1.048 103 V CB -0.767 31.045 31.823 -0.018 0.000 0.666 103 V HN 0.362 nan 8.190 nan 0.000 0.456 104 F N 0.748 120.679 119.950 -0.031 0.000 2.134 104 F HA -0.236 4.291 4.527 0.000 0.000 0.299 104 F C 2.563 178.380 175.800 0.029 0.000 1.097 104 F CA 2.391 60.397 58.000 0.010 0.000 1.264 104 F CB -0.205 38.819 39.000 0.040 0.000 1.001 104 F HN 0.136 nan 8.300 nan 0.000 0.479 105 Q N 0.037 120.027 119.800 0.317 0.000 2.083 105 Q HA -0.158 4.182 4.340 0.000 0.000 0.198 105 Q C 1.845 177.903 176.000 0.097 0.000 0.969 105 Q CA 1.952 57.901 55.803 0.243 0.000 0.838 105 Q CB -0.050 28.860 28.738 0.286 0.000 0.900 105 Q HN 0.636 nan 8.270 nan 0.000 0.436 106 M N -2.684 116.923 119.600 0.012 0.000 2.306 106 M HA 0.437 4.917 4.480 0.000 0.000 0.292 106 M C 0.527 176.807 176.300 -0.034 0.000 1.018 106 M CA 0.325 55.619 55.300 -0.009 0.000 1.007 106 M CB 1.437 34.006 32.600 -0.051 0.000 1.510 106 M HN 0.084 nan 8.290 nan 0.000 0.537 107 G N 1.928 110.695 108.800 -0.056 0.000 2.746 107 G HA2 -0.188 3.772 3.960 0.000 0.000 0.685 107 G HA3 -0.188 3.772 3.960 0.000 0.000 0.685 107 G C -0.428 174.437 174.900 -0.058 0.000 1.350 107 G CA 0.012 45.074 45.100 -0.063 0.000 0.837 107 G HN 0.528 nan 8.290 nan 0.000 0.564 108 E N -0.708 119.461 120.200 -0.052 0.000 2.099 108 E HA 0.208 4.558 4.350 0.000 0.000 0.191 108 E C 1.560 178.144 176.600 -0.028 0.000 0.962 108 E CA 1.201 57.574 56.400 -0.044 0.000 0.826 108 E CB -0.207 29.466 29.700 -0.045 0.000 0.788 108 E HN 0.590 nan 8.360 nan 0.000 0.461 109 T N 0.631 115.167 114.554 -0.029 0.000 2.851 109 T HA 0.415 4.765 4.350 0.000 0.000 0.298 109 T C 1.031 175.722 174.700 -0.014 0.000 0.977 109 T CA 0.571 62.659 62.100 -0.020 0.000 1.126 109 T CB 0.903 69.755 68.868 -0.026 0.000 0.916 109 T HN 0.524 nan 8.240 nan 0.000 0.529 110 G N 2.269 111.068 108.800 -0.002 0.000 2.159 110 G HA2 -0.226 3.734 3.960 0.000 0.000 0.256 110 G HA3 -0.226 3.734 3.960 0.000 0.000 0.256 110 G C 0.139 175.055 174.900 0.027 0.000 0.977 110 G CA -0.158 44.947 45.100 0.008 0.000 0.652 110 G HN 0.752 nan 8.290 nan 0.000 0.531 111 V N 1.295 121.229 119.914 0.034 0.000 2.385 111 V HA 0.693 4.813 4.120 0.000 0.000 0.269 111 V C 0.841 176.994 176.094 0.099 0.000 1.043 111 V CA -0.120 62.223 62.300 0.072 0.000 0.906 111 V CB 1.132 32.988 31.823 0.054 0.000 0.995 111 V HN 1.002 nan 8.190 nan 0.000 0.467 112 A N 4.517 127.403 122.820 0.109 0.000 2.310 112 A HA 0.856 5.176 4.320 0.000 0.000 0.299 112 A C 0.828 178.455 177.584 0.072 0.000 1.147 112 A CA 0.446 52.528 52.037 0.074 0.000 0.818 112 A CB 0.422 19.447 19.000 0.041 0.000 1.096 112 A HN 1.937 nan 8.150 nan 0.000 0.495 113 G N 0.328 109.140 108.800 0.021 0.000 2.642 113 G HA2 0.119 4.079 3.960 0.000 0.000 0.231 113 G HA3 0.119 4.079 3.960 0.000 0.000 0.231 113 G C 0.147 175.084 174.900 0.062 0.000 1.338 113 G CA 0.302 45.360 45.100 -0.069 0.000 0.883 113 G HN 1.890 nan 8.290 nan 0.000 0.570 114 F N -2.128 117.818 119.950 -0.006 0.000 2.656 114 F HA -0.268 4.259 4.527 0.000 0.000 0.381 114 F C 2.287 178.068 175.800 -0.032 0.000 0.603 114 F CA 2.019 60.005 58.000 -0.024 0.000 1.335 114 F CB -2.195 36.776 39.000 -0.048 0.000 1.836 114 F HN 0.773 nan 8.300 nan 0.000 0.290 115 T N -0.452 114.162 114.554 0.099 0.000 2.746 115 T HA -0.180 4.170 4.350 0.000 0.000 0.267 115 T C 1.733 176.453 174.700 0.034 0.000 1.039 115 T CA 1.803 63.936 62.100 0.054 0.000 1.142 115 T CB -0.170 68.712 68.868 0.024 0.000 0.866 115 T HN 0.373 nan 8.240 nan 0.000 0.444 116 N N 1.239 119.951 118.700 0.019 0.000 2.188 116 N HA 0.027 4.767 4.740 0.000 0.000 0.184 116 N C 1.215 176.733 175.510 0.014 0.000 1.018 116 N CA 0.367 53.419 53.050 0.003 0.000 0.858 116 N CB -0.360 38.119 38.487 -0.013 0.000 0.989 116 N HN 0.275 nan 8.380 nan 0.000 0.426 120 M N 1.296 120.858 119.600 -0.064 0.000 2.229 120 M HA -0.016 4.464 4.480 0.000 0.000 0.264 120 M C 1.892 178.103 176.300 -0.150 0.000 1.063 120 M CA 1.570 56.810 55.300 -0.100 0.000 1.114 120 M CB 0.008 32.567 32.600 -0.068 0.000 1.387 120 M HN 0.176 nan 8.290 nan 0.000 0.420 121 L N -0.383 120.782 121.223 -0.098 0.000 2.056 121 L HA -0.197 4.143 4.340 0.000 0.000 0.207 121 L C 2.602 179.421 176.870 -0.084 0.000 1.078 121 L CA 1.283 56.099 54.840 -0.040 0.000 0.749 121 L CB -0.615 41.432 42.059 -0.021 0.000 0.901 121 L HN 0.380 nan 8.230 nan 0.000 0.433 122 Q N -0.057 119.705 119.800 -0.064 0.000 2.224 122 Q HA -0.221 4.119 4.340 0.000 0.000 0.203 122 Q C 1.990 177.915 176.000 -0.125 0.000 0.970 122 Q CA 1.249 57.022 55.803 -0.050 0.000 0.865 122 Q CB 0.159 28.883 28.738 -0.024 0.000 0.922 122 Q HN 0.541 nan 8.270 nan 0.000 0.445 123 Q N -0.204 119.484 119.800 -0.187 0.000 2.451 123 Q HA 0.019 4.359 4.340 0.000 0.000 0.206 123 Q C -0.371 175.392 176.000 -0.395 0.000 0.947 123 Q CA 0.219 55.889 55.803 -0.222 0.000 0.937 123 Q CB 0.475 29.105 28.738 -0.180 0.000 1.025 123 Q HN 0.170 nan 8.270 nan 0.000 0.511 124 K N 0.517 120.512 120.400 -0.676 0.000 3.117 124 K HA -0.192 4.128 4.320 0.000 0.000 0.269 124 K C -0.758 175.044 176.600 -1.330 0.000 1.098 124 K CA 0.476 55.880 56.287 -1.473 0.000 0.785 124 K CB -1.201 30.760 32.500 -0.898 0.000 1.242 124 K HN 0.260 nan 8.250 nan 0.000 0.491 125 R N 0.211 120.243 120.500 -0.780 0.000 3.436 125 R HA 0.097 4.437 4.340 0.000 0.000 0.247 125 R C 0.734 176.897 176.300 -0.229 0.000 1.434 125 R CA -0.345 55.506 56.100 -0.414 0.000 1.543 125 R CB -0.141 30.024 30.300 -0.224 0.000 1.289 125 R HN 0.294 nan 8.270 nan 0.000 0.664 126 W N 0.661 121.965 121.300 0.007 0.000 2.318 126 W HA -0.225 4.435 4.660 -0.000 0.000 0.313 126 W C 1.247 177.783 176.519 0.027 0.000 1.221 126 W CA 0.534 57.893 57.345 0.023 0.000 1.266 126 W CB -0.038 29.443 29.460 0.036 0.000 1.150 126 W HN 0.372 nan 8.180 nan 0.000 0.496 127 D N 0.056 120.592 120.400 0.228 0.000 2.117 127 D HA -0.149 4.491 4.640 0.000 0.000 0.198 127 D C 1.845 178.198 176.300 0.087 0.000 0.982 127 D CA 1.510 55.593 54.000 0.139 0.000 0.828 127 D CB -0.435 40.423 40.800 0.097 0.000 0.967 127 D HN 0.270 nan 8.370 nan 0.000 0.464 128 E N 0.388 120.617 120.200 0.048 0.000 2.106 128 E HA -0.082 4.268 4.350 0.000 0.000 0.192 128 E C 2.074 178.691 176.600 0.028 0.000 0.984 128 E CA 0.902 57.312 56.400 0.018 0.000 0.806 128 E CB -0.063 29.627 29.700 -0.017 0.000 0.750 128 E HN 0.209 nan 8.360 nan 0.000 0.458 129 A N 1.718 124.565 122.820 0.046 0.000 1.902 129 A HA -0.103 4.217 4.320 0.000 0.000 0.217 129 A C 2.437 180.073 177.584 0.087 0.000 1.181 129 A CA 1.627 53.694 52.037 0.049 0.000 0.623 129 A CB -0.689 18.347 19.000 0.061 0.000 0.818 129 A HN 0.286 nan 8.150 nan 0.000 0.443 130 A N -0.563 122.336 122.820 0.131 0.000 1.908 130 A HA -0.045 4.276 4.320 0.000 0.000 0.218 130 A C 2.241 179.874 177.584 0.083 0.000 1.181 130 A CA 1.923 54.049 52.037 0.147 0.000 0.627 130 A CB -0.960 18.134 19.000 0.158 0.000 0.818 130 A HN 0.405 nan 8.150 nan 0.000 0.445 131 V N 1.027 120.968 119.914 0.045 0.000 2.358 131 V HA -0.247 3.873 4.120 0.000 0.000 0.246 131 V C 2.491 178.576 176.094 -0.015 0.000 1.047 131 V CA 2.080 64.375 62.300 -0.007 0.000 1.035 131 V CB -0.914 30.905 31.823 -0.007 0.000 0.658 131 V HN 0.751 nan 8.190 nan 0.000 0.452 132 N N 0.237 118.949 118.700 0.020 0.000 2.188 132 N HA -0.126 4.614 4.740 0.000 0.000 0.184 132 N C 1.874 177.433 175.510 0.082 0.000 1.018 132 N CA 1.315 54.380 53.050 0.025 0.000 0.858 132 N CB -0.048 38.455 38.487 0.025 0.000 0.989 132 N HN 0.428 nan 8.380 nan 0.000 0.426 133 L N 0.738 122.062 121.223 0.168 0.000 2.191 133 L HA -0.085 4.255 4.340 0.000 0.000 0.212 133 L C 2.415 179.510 176.870 0.374 0.000 1.103 133 L CA 1.003 56.076 54.840 0.387 0.000 0.769 133 L CB -0.302 42.022 42.059 0.441 0.000 0.908 133 L HN 0.170 nan 8.230 nan 0.000 0.438 134 A N -0.503 122.347 122.820 0.050 0.000 2.167 134 A HA -0.073 4.248 4.320 0.000 0.000 0.214 134 A C 1.264 178.697 177.584 -0.251 0.000 1.151 134 A CA 0.575 52.394 52.037 -0.364 0.000 0.735 134 A CB -0.223 18.284 19.000 -0.821 0.000 0.802 134 A HN 0.254 nan 8.150 nan 0.000 0.467 135 K N 1.795 122.152 120.400 -0.071 0.000 2.502 135 K HA 0.246 4.566 4.320 0.000 0.000 0.244 135 K C -0.597 176.004 176.600 0.001 0.000 1.249 135 K CA 0.175 56.434 56.287 -0.046 0.000 1.193 135 K CB -0.090 32.378 32.500 -0.055 0.000 1.674 135 K HN 0.486 nan 8.250 nan 0.000 0.302 136 S N -1.213 114.549 115.700 0.105 0.000 2.570 136 S HA 0.294 4.764 4.470 0.000 0.000 0.270 136 S C 0.522 175.263 174.600 0.236 0.000 1.149 136 S CA -1.168 57.122 58.200 0.150 0.000 0.837 136 S CB 2.042 65.448 63.200 0.344 0.000 1.124 136 S HN 0.460 nan 8.310 nan 0.000 0.465 137 R N -0.122 120.500 120.500 0.203 0.000 2.096 137 R HA -0.117 4.223 4.340 0.000 0.000 0.235 137 R C 1.864 178.348 176.300 0.306 0.000 1.127 137 R CA 2.044 58.266 56.100 0.204 0.000 0.968 137 R CB -0.468 29.933 30.300 0.168 0.000 0.861 137 R HN 0.798 nan 8.270 nan 0.000 0.440 138 W N 0.625 122.065 121.300 0.234 0.000 2.317 138 W HA -0.325 4.336 4.660 0.000 0.000 0.318 138 W C 1.888 178.543 176.519 0.226 0.000 1.227 138 W CA 2.023 59.521 57.345 0.255 0.000 1.269 138 W CB -1.053 28.637 29.460 0.384 0.000 1.155 138 W HN 0.203 nan 8.180 nan 0.000 0.484 139 Y N 1.542 121.827 120.300 -0.026 0.000 2.181 139 Y HA -0.257 4.294 4.550 0.000 0.000 0.288 139 Y C 2.243 178.044 175.900 -0.165 0.000 1.146 139 Y CA 2.746 60.655 58.100 -0.319 0.000 1.164 139 Y CB -0.956 37.427 38.460 -0.129 0.000 0.982 139 Y HN 0.028 nan 8.280 nan 0.000 0.515 140 N N -0.496 118.282 118.700 0.129 0.000 2.166 140 N HA -0.187 4.554 4.740 0.000 0.000 0.186 140 N C 1.667 177.142 175.510 -0.057 0.000 1.019 140 N CA 1.516 54.594 53.050 0.047 0.000 0.856 140 N CB -0.107 38.447 38.487 0.111 0.000 0.993 140 N HN 0.363 nan 8.380 nan 0.000 0.426 141 Q N -0.543 119.241 119.800 -0.027 0.000 2.137 141 Q HA 0.036 4.376 4.340 0.000 0.000 0.198 141 Q C 0.454 176.398 176.000 -0.093 0.000 0.960 141 Q CA 1.089 56.873 55.803 -0.032 0.000 0.847 141 Q CB -0.110 28.649 28.738 0.036 0.000 0.915 141 Q HN 0.454 nan 8.270 nan 0.000 0.448 142 T N -1.888 112.558 114.554 -0.180 0.000 3.410 142 T HA 0.284 4.634 4.350 0.000 0.000 0.328 142 T C -2.237 172.207 174.700 -0.426 0.000 1.567 142 T CA -1.533 60.436 62.100 -0.219 0.000 1.626 142 T CB 1.482 70.284 68.868 -0.110 0.000 0.939 142 T HN -0.084 nan 8.240 nan 0.000 0.656 143 P HA -0.097 nan 4.420 nan 0.000 0.217 143 P C 1.108 178.097 177.300 -0.519 0.000 1.151 143 P CA 0.971 63.615 63.100 -0.759 0.000 0.828 143 P CB 0.210 31.501 31.700 -0.682 0.000 0.788 144 N N -0.391 118.124 118.700 -0.308 0.000 2.142 144 N HA -0.113 4.627 4.740 0.000 0.000 0.186 144 N C 2.258 177.653 175.510 -0.191 0.000 1.023 144 N CA 0.468 53.392 53.050 -0.210 0.000 0.852 144 N CB -0.232 38.169 38.487 -0.145 0.000 0.998 144 N HN 0.043 nan 8.380 nan 0.000 0.424 145 R N 1.165 121.561 120.500 -0.173 0.000 2.066 145 R HA -0.040 4.300 4.340 0.000 0.000 0.232 145 R C 2.140 178.373 176.300 -0.111 0.000 1.131 145 R CA 1.283 57.333 56.100 -0.084 0.000 0.955 145 R CB -0.224 30.079 30.300 0.005 0.000 0.851 145 R HN 0.152 nan 8.270 nan 0.000 0.432 146 A N 1.384 123.970 122.820 -0.390 0.000 1.940 146 A HA -0.186 4.134 4.320 0.000 0.000 0.219 146 A C 2.032 179.500 177.584 -0.193 0.000 1.176 146 A CA 1.596 53.228 52.037 -0.674 0.000 0.631 146 A CB -0.328 17.859 19.000 -1.355 0.000 0.814 146 A HN 0.338 nan 8.150 nan 0.000 0.446 147 K N -0.677 119.632 120.400 -0.151 0.000 2.057 147 K HA -0.132 4.188 4.320 0.000 0.000 0.207 147 K C 2.346 178.960 176.600 0.022 0.000 1.049 147 K CA 1.512 57.809 56.287 0.016 0.000 0.931 147 K CB -0.188 32.293 32.500 -0.033 0.000 0.714 147 K HN 0.416 nan 8.250 nan 0.000 0.440 148 R N 0.337 120.809 120.500 -0.046 0.000 2.073 148 R HA -0.092 4.248 4.340 0.000 0.000 0.234 148 R C 2.322 178.698 176.300 0.126 0.000 1.134 148 R CA 1.251 57.297 56.100 -0.090 0.000 0.952 148 R CB -0.439 29.632 30.300 -0.381 0.000 0.850 148 R HN 0.015 nan 8.270 nan 0.000 0.433 149 V N 1.421 121.475 119.914 0.234 0.000 2.343 149 V HA -0.222 3.899 4.120 0.000 0.000 0.247 149 V C 2.256 178.536 176.094 0.310 0.000 1.051 149 V CA 1.641 64.126 62.300 0.308 0.000 1.036 149 V CB -0.352 31.782 31.823 0.519 0.000 0.654 149 V HN 0.277 nan 8.190 nan 0.000 0.451 150 I N -0.173 120.634 120.570 0.395 0.000 2.252 150 I HA -0.218 3.952 4.170 0.000 0.000 0.245 150 I C 2.515 178.795 176.117 0.271 0.000 1.102 150 I CA 1.698 63.259 61.300 0.435 0.000 1.385 150 I CB -0.582 37.629 38.000 0.351 0.000 1.064 150 I HN 0.292 nan 8.210 nan 0.000 0.414 151 T N 0.065 114.716 114.554 0.161 0.000 2.833 151 T HA -0.155 4.195 4.350 0.000 0.000 0.269 151 T C 1.868 176.588 174.700 0.033 0.000 1.054 151 T CA 1.912 64.065 62.100 0.087 0.000 1.135 151 T CB -0.259 68.638 68.868 0.048 0.000 0.869 151 T HN 0.385 nan 8.240 nan 0.000 0.466 152 T N 1.243 115.805 114.554 0.013 0.000 2.777 152 T HA 0.042 4.393 4.350 0.000 0.000 0.266 152 T C 1.574 176.124 174.700 -0.251 0.000 1.040 152 T CA 0.901 62.902 62.100 -0.166 0.000 1.141 152 T CB -0.454 68.291 68.868 -0.205 0.000 0.868 152 T HN 0.389 nan 8.240 nan 0.000 0.444 153 F N 1.045 120.941 119.950 -0.090 0.000 2.186 153 F HA 0.023 4.550 4.527 0.000 0.000 0.299 153 F C 2.764 178.440 175.800 -0.206 0.000 1.090 153 F CA 0.774 58.694 58.000 -0.133 0.000 1.307 153 F CB -0.065 38.969 39.000 0.057 0.000 1.019 153 F HN -0.045 nan 8.300 nan 0.000 0.489 154 R N 0.256 120.838 120.500 0.137 0.000 2.075 154 R HA -0.147 4.193 4.340 0.000 0.000 0.232 154 R C 2.092 178.329 176.300 -0.104 0.000 1.126 154 R CA 2.005 58.163 56.100 0.097 0.000 0.963 154 R CB -0.384 29.994 30.300 0.130 0.000 0.858 154 R HN 0.349 nan 8.270 nan 0.000 0.435 155 T N -4.480 109.977 114.554 -0.161 0.000 3.015 155 T HA 0.203 4.553 4.350 0.000 0.000 0.250 155 T C 1.298 175.802 174.700 -0.326 0.000 1.057 155 T CA 0.515 62.496 62.100 -0.199 0.000 1.066 155 T CB 0.597 69.401 68.868 -0.107 0.000 0.959 155 T HN 0.386 nan 8.240 nan 0.000 0.488 156 G N 1.855 110.397 108.800 -0.429 0.000 2.153 156 G HA2 -0.220 3.740 3.960 0.000 0.000 0.252 156 G HA3 -0.220 3.740 3.960 0.000 0.000 0.252 156 G C 0.233 174.883 174.900 -0.417 0.000 0.994 156 G CA 0.811 45.623 45.100 -0.480 0.000 0.698 156 G HN 1.264 nan 8.290 nan 0.000 0.521 157 T N -4.524 109.815 114.554 -0.358 0.000 2.926 157 T HA 0.591 4.941 4.350 0.000 0.000 0.289 157 T C 0.381 174.906 174.700 -0.291 0.000 1.054 157 T CA -0.559 61.372 62.100 -0.282 0.000 1.015 157 T CB 1.440 70.251 68.868 -0.094 0.000 1.167 157 T HN 0.297 nan 8.240 nan 0.000 0.526 158 W N 0.211 121.513 121.300 0.003 0.000 3.325 158 W HA 0.254 4.914 4.660 0.000 0.000 0.370 158 W C 0.823 177.406 176.519 0.105 0.000 1.169 158 W CA -0.598 56.786 57.345 0.065 0.000 1.874 158 W CB 0.060 29.538 29.460 0.030 0.000 1.076 158 W HN 0.737 nan 8.180 nan 0.000 0.684 159 D N 0.912 121.441 120.400 0.215 0.000 2.203 159 D HA -0.227 4.413 4.640 0.000 0.000 0.199 159 D C 2.204 178.571 176.300 0.112 0.000 0.997 159 D CA 1.744 55.826 54.000 0.135 0.000 0.863 159 D CB -0.434 40.404 40.800 0.063 0.000 0.928 159 D HN 0.199 nan 8.370 nan 0.000 0.458 160 A N -0.880 122.007 122.820 0.112 0.000 2.168 160 A HA -0.095 4.225 4.320 0.000 0.000 0.215 160 A C 1.213 178.660 177.584 -0.227 0.000 1.152 160 A CA 0.674 52.670 52.037 -0.067 0.000 0.716 160 A CB -0.418 18.500 19.000 -0.137 0.000 0.794 160 A HN 0.292 nan 8.150 nan 0.000 0.465 161 Y N -0.579 119.793 120.300 0.120 0.000 2.481 161 Y HA 0.262 4.813 4.550 0.000 0.000 0.247 161 Y C 0.526 176.451 175.900 0.043 0.000 1.151 161 Y CA -0.181 57.970 58.100 0.086 0.000 1.238 161 Y CB 0.419 38.951 38.460 0.119 0.000 1.179 161 Y HN 0.030 nan 8.280 nan 0.000 0.524 162 K N 1.254 121.754 120.400 0.165 0.000 2.205 162 K HA 0.113 4.433 4.320 0.000 0.000 0.279 162 K C 0.496 177.124 176.600 0.047 0.000 1.027 162 K CA -0.149 56.195 56.287 0.095 0.000 0.932 162 K CB 0.504 33.064 32.500 0.100 0.000 1.032 162 K HN 0.044 nan 8.250 nan 0.000 0.466 163 N N 0.758 119.476 118.700 0.030 0.000 2.936 163 N HA -0.199 4.542 4.740 0.000 0.000 0.236 163 N C -0.768 174.745 175.510 0.005 0.000 0.930 163 N CA 0.692 53.750 53.050 0.013 0.000 0.966 163 N CB -0.250 38.243 38.487 0.010 0.000 1.090 163 N HN 0.358 nan 8.380 nan 0.000 0.592 164 L N 0.000 121.230 121.223 0.011 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 164 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502