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 231l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQKGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.773 176.300 -0.878 0.000 1.140 1 M CA 0.000 54.783 55.300 -0.862 0.000 0.988 1 M CB 0.000 31.737 32.600 -1.438 0.000 1.302 2 N N 1.724 119.962 118.700 -0.770 0.000 3.261 2 N HA 0.400 5.139 4.740 -0.002 0.000 0.248 2 N C -0.192 175.145 175.510 -0.289 0.000 1.498 2 N CA -0.555 52.269 53.050 -0.377 0.000 0.884 2 N CB 0.107 38.544 38.487 -0.083 0.000 1.428 2 N HN 0.582 nan 8.380 nan 0.000 0.517 3 I N -0.020 120.484 120.570 -0.110 0.000 2.091 3 I HA -0.177 3.992 4.170 -0.002 0.000 0.240 3 I C 1.446 177.396 176.117 -0.278 0.000 1.046 3 I CA 1.646 62.818 61.300 -0.213 0.000 1.306 3 I CB -0.718 37.104 38.000 -0.297 0.000 1.018 3 I HN 0.607 nan 8.210 nan 0.000 0.404 4 F N 0.928 120.798 119.950 -0.133 0.000 2.069 4 F HA -0.227 4.299 4.527 -0.002 0.000 0.298 4 F C 2.550 178.388 175.800 0.063 0.000 1.113 4 F CA 2.079 60.052 58.000 -0.045 0.000 1.214 4 F CB -0.996 37.958 39.000 -0.077 0.000 0.978 4 F HN 0.166 nan 8.300 nan 0.000 0.474 5 E N -0.141 120.128 120.200 0.116 0.000 2.085 5 E HA -0.289 4.059 4.350 -0.002 0.000 0.194 5 E C 2.202 178.759 176.600 -0.072 0.000 0.994 5 E CA 1.533 57.929 56.400 -0.007 0.000 0.801 5 E CB -0.359 29.258 29.700 -0.137 0.000 0.743 5 E HN 0.445 nan 8.360 nan 0.000 0.453 6 M N 0.666 120.144 119.600 -0.204 0.000 2.067 6 M HA -0.198 4.281 4.480 -0.002 0.000 0.260 6 M C 2.178 178.420 176.300 -0.096 0.000 1.069 6 M CA 1.594 56.718 55.300 -0.293 0.000 1.117 6 M CB -0.032 32.319 32.600 -0.416 0.000 1.334 6 M HN 0.132 nan 8.290 nan 0.000 0.407 7 L N -0.301 120.879 121.223 -0.072 0.000 2.141 7 L HA -0.186 4.153 4.340 -0.002 0.000 0.209 7 L C 2.597 179.441 176.870 -0.043 0.000 1.094 7 L CA 1.062 55.857 54.840 -0.075 0.000 0.763 7 L CB -0.538 41.388 42.059 -0.221 0.000 0.908 7 L HN 0.344 nan 8.230 nan 0.000 0.437 8 R N 0.612 121.132 120.500 0.033 0.000 2.127 8 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 8 R C 2.016 178.298 176.300 -0.029 0.000 1.134 8 R CA 1.535 57.596 56.100 -0.065 0.000 0.975 8 R CB -0.345 29.962 30.300 0.013 0.000 0.865 8 R HN 0.296 nan 8.270 nan 0.000 0.447 9 I N 0.159 120.750 120.570 0.034 0.000 2.233 9 I HA -0.201 3.968 4.170 -0.002 0.000 0.243 9 I C 1.369 177.533 176.117 0.078 0.000 1.093 9 I CA 1.322 62.667 61.300 0.075 0.000 1.380 9 I CB -0.195 37.904 38.000 0.165 0.000 1.067 9 I HN 0.181 nan 8.210 nan 0.000 0.413 10 D N 0.435 120.904 120.400 0.115 0.000 2.178 10 D HA -0.131 4.508 4.640 -0.002 0.000 0.202 10 D C 1.930 178.266 176.300 0.060 0.000 0.974 10 D CA 1.072 55.137 54.000 0.107 0.000 0.841 10 D CB -0.004 40.890 40.800 0.158 0.000 0.953 10 D HN 0.334 nan 8.370 nan 0.000 0.478 11 E N -0.123 120.089 120.200 0.019 0.000 2.431 11 E HA 0.218 4.567 4.350 -0.002 0.000 0.200 11 E C 1.292 177.889 176.600 -0.005 0.000 0.995 11 E CA 0.308 56.729 56.400 0.036 0.000 0.915 11 E CB 1.025 30.741 29.700 0.028 0.000 0.930 11 E HN 0.169 nan 8.360 nan 0.000 0.496 12 G N 1.812 110.581 108.800 -0.051 0.000 2.697 12 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.240 12 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.240 12 G C -0.806 174.032 174.900 -0.103 0.000 1.346 12 G CA -0.013 45.039 45.100 -0.080 0.000 0.887 12 G HN 0.184 nan 8.290 nan 0.000 0.569 13 L N 0.266 121.427 121.223 -0.104 0.000 2.439 13 L HA 0.818 5.157 4.340 -0.002 0.000 0.270 13 L C -0.242 176.577 176.870 -0.084 0.000 0.972 13 L CA -0.806 53.986 54.840 -0.079 0.000 0.836 13 L CB 1.686 43.703 42.059 -0.069 0.000 1.255 13 L HN 0.797 nan 8.230 nan 0.000 0.404 14 R N 6.163 126.641 120.500 -0.036 0.000 2.532 14 R HA 0.450 4.788 4.340 -0.002 0.000 0.297 14 R C 0.049 176.408 176.300 0.099 0.000 0.984 14 R CA -0.718 55.369 56.100 -0.022 0.000 0.884 14 R CB 1.896 32.099 30.300 -0.162 0.000 1.182 14 R HN 0.712 nan 8.270 nan 0.000 0.442 15 L N 1.017 122.279 121.223 0.064 0.000 2.492 15 L HA 0.056 4.395 4.340 -0.002 0.000 0.223 15 L C 0.643 177.566 176.870 0.087 0.000 1.132 15 L CA 0.827 55.708 54.840 0.068 0.000 0.850 15 L CB -0.281 41.800 42.059 0.037 0.000 0.966 15 L HN 0.402 nan 8.230 nan 0.000 0.454 16 K N 0.802 121.273 120.400 0.119 0.000 2.259 16 K HA 0.412 4.731 4.320 -0.002 0.000 0.252 16 K C -0.228 176.505 176.600 0.221 0.000 0.936 16 K CA -0.580 55.783 56.287 0.126 0.000 0.810 16 K CB 1.417 33.971 32.500 0.090 0.000 1.143 16 K HN -0.116 nan 8.250 nan 0.000 0.427 17 I N 5.169 125.828 120.570 0.148 0.000 2.815 17 I HA 0.016 4.185 4.170 -0.002 0.000 0.291 17 I C -0.082 176.191 176.117 0.259 0.000 1.209 17 I CA 0.285 61.671 61.300 0.144 0.000 1.431 17 I CB -0.330 37.690 38.000 0.033 0.000 1.351 17 I HN 0.718 nan 8.210 nan 0.000 0.585 18 Y N 3.953 124.352 120.300 0.164 0.000 2.677 18 Y HA 0.619 5.167 4.550 -0.002 0.000 0.334 18 Y C -0.987 175.037 175.900 0.206 0.000 1.154 18 Y CA -1.591 56.608 58.100 0.165 0.000 1.070 18 Y CB 0.895 39.414 38.460 0.097 0.000 1.294 18 Y HN 0.265 nan 8.280 nan 0.000 0.475 19 K N 1.887 122.428 120.400 0.235 0.000 2.159 19 K HA 0.227 4.546 4.320 -0.002 0.000 0.266 19 K C -0.964 175.729 176.600 0.155 0.000 0.975 19 K CA -0.712 55.603 56.287 0.047 0.000 0.865 19 K CB 1.159 33.629 32.500 -0.050 0.000 1.087 19 K HN 0.870 nan 8.250 nan 0.000 0.446 20 D N 0.360 120.795 120.400 0.058 0.000 2.403 20 D HA -0.062 4.577 4.640 -0.002 0.000 0.278 20 D C 1.250 177.583 176.300 0.055 0.000 1.230 20 D CA -0.202 53.887 54.000 0.148 0.000 1.062 20 D CB -0.313 40.571 40.800 0.139 0.000 1.119 20 D HN 0.525 nan 8.370 nan 0.000 0.557 21 T N -3.043 111.548 114.554 0.060 0.000 2.962 21 T HA -0.122 4.227 4.350 -0.002 0.000 0.270 21 T C 0.942 175.602 174.700 -0.067 0.000 1.088 21 T CA 0.922 63.028 62.100 0.010 0.000 1.127 21 T CB -0.339 68.548 68.868 0.032 0.000 0.883 21 T HN 0.446 nan 8.240 nan 0.000 0.493 22 E N 0.723 120.840 120.200 -0.138 0.000 2.474 22 E HA 0.284 4.633 4.350 -0.002 0.000 0.195 22 E C 1.490 177.738 176.600 -0.586 0.000 1.039 22 E CA 0.362 56.550 56.400 -0.353 0.000 0.881 22 E CB 0.242 29.685 29.700 -0.429 0.000 0.970 22 E HN 0.701 nan 8.360 nan 0.000 0.486 23 G N 1.430 110.005 108.800 -0.374 0.000 2.132 23 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.234 23 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.234 23 G C -0.290 174.369 174.900 -0.402 0.000 0.989 23 G CA 0.000 44.890 45.100 -0.350 0.000 0.676 23 G HN 0.165 nan 8.290 nan 0.000 0.522 24 Y N -0.582 119.607 120.300 -0.186 0.000 2.352 24 Y HA 0.629 5.178 4.550 -0.002 0.000 0.326 24 Y C 0.685 176.431 175.900 -0.257 0.000 1.166 24 Y CA -1.964 55.988 58.100 -0.247 0.000 1.182 24 Y CB 0.513 38.904 38.460 -0.116 0.000 1.216 24 Y HN 0.142 nan 8.280 nan 0.000 0.474 25 Y N 1.540 121.904 120.300 0.106 0.000 2.677 25 Y HA 0.218 4.767 4.550 -0.002 0.000 0.335 25 Y C 0.556 176.382 175.900 -0.124 0.000 1.162 25 Y CA -0.041 58.040 58.100 -0.032 0.000 1.483 25 Y CB -0.332 38.125 38.460 -0.004 0.000 1.209 25 Y HN 0.506 nan 8.280 nan 0.000 0.528 26 T N 4.511 118.968 114.554 -0.162 0.000 2.865 26 T HA 0.763 5.112 4.350 -0.002 0.000 0.294 26 T C -1.188 173.156 174.700 -0.594 0.000 1.119 26 T CA -0.754 61.114 62.100 -0.387 0.000 1.007 26 T CB 2.270 70.757 68.868 -0.636 0.000 1.225 26 T HN 0.473 nan 8.240 nan 0.000 0.515 27 I N -0.630 119.807 120.570 -0.222 0.000 2.984 27 I HA 0.538 4.707 4.170 -0.002 0.000 0.303 27 I C 0.633 176.924 176.117 0.290 0.000 1.381 27 I CA 0.406 61.773 61.300 0.112 0.000 0.988 27 I CB 1.460 39.519 38.000 0.098 0.000 1.307 27 I HN 0.902 nan 8.210 nan 0.000 0.460 28 G N 5.082 114.071 108.800 0.314 0.000 2.602 28 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.310 28 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.310 28 G C 0.135 175.143 174.900 0.181 0.000 1.183 28 G CA 0.580 45.799 45.100 0.198 0.000 0.979 28 G HN 0.771 nan 8.290 nan 0.000 0.545 29 I N 2.861 123.497 120.570 0.109 0.000 2.325 29 I HA 0.463 4.632 4.170 -0.002 0.000 0.285 29 I C 1.442 177.678 176.117 0.198 0.000 1.128 29 I CA 0.747 62.024 61.300 -0.040 0.000 1.261 29 I CB 0.117 37.763 38.000 -0.590 0.000 1.529 29 I HN 1.642 nan 8.210 nan 0.000 0.557 30 G N 2.692 111.684 108.800 0.320 0.000 2.179 30 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.257 30 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.257 30 G C 0.231 175.309 174.900 0.296 0.000 1.010 30 G CA 0.063 45.396 45.100 0.389 0.000 0.736 30 G HN 0.742 nan 8.290 nan 0.000 0.513 31 H N -0.321 118.861 119.070 0.186 0.000 3.004 31 H HA 0.491 5.046 4.556 -0.002 0.000 0.267 31 H C 0.787 176.117 175.328 0.003 0.000 1.165 31 H CA -0.701 55.397 56.048 0.083 0.000 1.450 31 H CB 0.245 30.067 29.762 0.099 0.000 1.488 31 H HN 0.398 nan 8.280 nan 0.000 0.478 32 L N 5.630 126.639 121.223 -0.357 0.000 2.462 32 L HA 0.065 4.404 4.340 -0.002 0.000 0.272 32 L C -0.176 176.612 176.870 -0.136 0.000 1.166 32 L CA 0.394 55.112 54.840 -0.202 0.000 0.880 32 L CB 0.336 42.269 42.059 -0.211 0.000 1.142 32 L HN 0.823 nan 8.230 nan 0.000 0.473 33 L N 3.250 124.477 121.223 0.007 0.000 2.200 33 L HA 0.259 4.598 4.340 -0.002 0.000 0.200 33 L C 0.794 177.675 176.870 0.018 0.000 1.072 33 L CA 0.743 55.622 54.840 0.066 0.000 0.787 33 L CB 0.012 42.127 42.059 0.093 0.000 0.957 33 L HN 0.803 nan 8.230 nan 0.000 0.459 34 T N -1.824 112.741 114.554 0.019 0.000 2.977 34 T HA 0.191 4.540 4.350 -0.002 0.000 0.345 34 T C -0.279 174.370 174.700 -0.086 0.000 1.562 34 T CA -0.666 61.424 62.100 -0.017 0.000 1.090 34 T CB 1.418 70.320 68.868 0.058 0.000 1.383 34 T HN 0.002 nan 8.240 nan 0.000 0.484 35 K N 1.221 121.489 120.400 -0.220 0.000 2.400 35 K HA 0.163 4.482 4.320 -0.002 0.000 0.194 35 K C 1.165 177.748 176.600 -0.029 0.000 1.033 35 K CA -0.020 56.022 56.287 -0.408 0.000 1.021 35 K CB 0.189 32.291 32.500 -0.664 0.000 0.808 35 K HN 0.462 nan 8.250 nan 0.000 0.505 36 S N 1.849 117.565 115.700 0.028 0.000 2.584 36 S HA 0.082 4.550 4.470 -0.002 0.000 0.270 36 S C -1.830 172.878 174.600 0.180 0.000 1.346 36 S CA -1.238 57.019 58.200 0.095 0.000 1.018 36 S CB 0.647 63.895 63.200 0.079 0.000 0.899 36 S HN -0.053 nan 8.310 nan 0.000 0.542 37 P HA 0.143 nan 4.420 nan 0.000 0.255 37 P C -0.147 177.335 177.300 0.305 0.000 1.248 37 P CA 0.091 63.296 63.100 0.175 0.000 0.807 37 P CB 0.015 31.775 31.700 0.100 0.000 1.150 38 S N 0.637 116.491 115.700 0.257 0.000 2.430 38 S HA 0.195 4.663 4.470 -0.002 0.000 0.289 38 S C 1.081 175.711 174.600 0.050 0.000 1.143 38 S CA -0.671 57.627 58.200 0.163 0.000 1.067 38 S CB 0.047 63.289 63.200 0.069 0.000 0.964 38 S HN -0.093 nan 8.310 nan 0.000 0.485 39 L N 6.211 127.397 121.223 -0.062 0.000 2.187 39 L HA -0.086 4.253 4.340 -0.002 0.000 0.213 39 L C 1.932 178.639 176.870 -0.271 0.000 1.100 39 L CA 1.811 56.383 54.840 -0.446 0.000 0.765 39 L CB -0.427 41.459 42.059 -0.290 0.000 0.904 39 L HN 0.696 nan 8.230 nan 0.000 0.437 40 N N 0.122 118.750 118.700 -0.120 0.000 2.106 40 N HA -0.148 4.591 4.740 -0.002 0.000 0.188 40 N C 1.872 177.338 175.510 -0.073 0.000 1.029 40 N CA 1.479 54.480 53.050 -0.082 0.000 0.848 40 N CB -0.365 38.100 38.487 -0.038 0.000 1.007 40 N HN 0.522 nan 8.380 nan 0.000 0.423 41 A N 1.599 124.391 122.820 -0.046 0.000 1.883 41 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 41 A C 2.454 180.012 177.584 -0.043 0.000 1.186 41 A CA 2.079 54.102 52.037 -0.023 0.000 0.624 41 A CB -0.884 18.125 19.000 0.016 0.000 0.822 41 A HN 0.341 nan 8.150 nan 0.000 0.444 42 A N -0.225 122.538 122.820 -0.095 0.000 1.908 42 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 42 A C 2.108 179.624 177.584 -0.114 0.000 1.181 42 A CA 1.998 53.961 52.037 -0.124 0.000 0.627 42 A CB -0.468 18.309 19.000 -0.372 0.000 0.818 42 A HN 0.591 nan 8.150 nan 0.000 0.445 43 K N -0.257 120.061 120.400 -0.137 0.000 2.057 43 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 43 K C 2.492 179.061 176.600 -0.051 0.000 1.049 43 K CA 1.394 57.627 56.287 -0.090 0.000 0.931 43 K CB -0.284 32.164 32.500 -0.086 0.000 0.714 43 K HN 0.515 nan 8.250 nan 0.000 0.440 44 S N 1.372 117.046 115.700 -0.043 0.000 2.359 44 S HA -0.243 4.226 4.470 -0.002 0.000 0.222 44 S C 1.934 176.524 174.600 -0.018 0.000 1.038 44 S CA 1.475 59.660 58.200 -0.026 0.000 1.051 44 S CB -0.240 62.949 63.200 -0.019 0.000 0.944 44 S HN 0.187 nan 8.310 nan 0.000 0.433 45 E N 0.766 120.958 120.200 -0.014 0.000 2.086 45 E HA -0.167 4.182 4.350 -0.002 0.000 0.200 45 E C 2.103 178.703 176.600 0.000 0.000 1.012 45 E CA 1.366 57.767 56.400 0.002 0.000 0.812 45 E CB -0.828 28.880 29.700 0.015 0.000 0.743 45 E HN 0.518 nan 8.360 nan 0.000 0.453 46 L N 1.904 123.121 121.223 -0.010 0.000 2.012 46 L HA -0.213 4.125 4.340 -0.002 0.000 0.210 46 L C 1.628 178.483 176.870 -0.025 0.000 1.073 46 L CA 2.037 56.866 54.840 -0.019 0.000 0.748 46 L CB -0.718 41.327 42.059 -0.025 0.000 0.891 46 L HN -0.036 nan 8.230 nan 0.000 0.431 47 D N -0.430 119.956 120.400 -0.022 0.000 2.104 47 D HA -0.252 4.387 4.640 -0.002 0.000 0.194 47 D C 2.173 178.462 176.300 -0.017 0.000 0.994 47 D CA 1.628 55.617 54.000 -0.019 0.000 0.830 47 D CB -0.165 40.624 40.800 -0.018 0.000 0.959 47 D HN 0.391 nan 8.370 nan 0.000 0.452 48 K N 0.446 120.837 120.400 -0.014 0.000 2.032 48 K HA -0.126 4.193 4.320 -0.002 0.000 0.209 48 K C 1.961 178.553 176.600 -0.014 0.000 1.048 48 K CA 1.510 57.791 56.287 -0.010 0.000 0.927 48 K CB -0.111 32.386 32.500 -0.005 0.000 0.712 48 K HN 0.069 nan 8.250 nan 0.000 0.441 49 A N 0.680 123.488 122.820 -0.021 0.000 1.969 49 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 49 A C 1.903 179.456 177.584 -0.051 0.000 1.169 49 A CA 1.018 53.031 52.037 -0.041 0.000 0.635 49 A CB -0.242 18.709 19.000 -0.081 0.000 0.810 49 A HN 0.306 nan 8.150 nan 0.000 0.445 50 I N -1.521 119.023 120.570 -0.044 0.000 2.852 50 I HA 0.127 4.296 4.170 -0.002 0.000 0.264 50 I C 1.795 177.899 176.117 -0.021 0.000 1.179 50 I CA 1.130 62.409 61.300 -0.036 0.000 1.480 50 I CB -1.011 36.970 38.000 -0.032 0.000 1.111 50 I HN 0.523 nan 8.210 nan 0.000 0.441 51 G N 2.315 111.105 108.800 -0.018 0.000 2.130 51 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.216 51 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.216 51 G C 0.430 175.324 174.900 -0.010 0.000 0.999 51 G CA 0.393 45.486 45.100 -0.012 0.000 0.686 51 G HN 0.576 nan 8.290 nan 0.000 0.515 52 R N -2.015 118.479 120.500 -0.011 0.000 2.789 52 R HA 0.377 4.716 4.340 -0.002 0.000 0.279 52 R C -1.557 174.736 176.300 -0.011 0.000 1.010 52 R CA -0.782 55.312 56.100 -0.010 0.000 0.855 52 R CB -0.157 30.139 30.300 -0.008 0.000 1.312 52 R HN 0.022 nan 8.270 nan 0.000 0.479 53 N N 0.617 119.311 118.700 -0.010 0.000 2.415 53 N HA 0.092 4.831 4.740 -0.002 0.000 0.250 53 N C 0.539 176.043 175.510 -0.010 0.000 1.127 53 N CA 0.343 53.387 53.050 -0.011 0.000 0.945 53 N CB 1.437 39.919 38.487 -0.009 0.000 1.196 53 N HN 0.630 nan 8.380 nan 0.000 0.499 54 T N -0.293 114.254 114.554 -0.012 0.000 3.010 54 T HA 0.051 4.400 4.350 -0.002 0.000 0.252 54 T C 0.925 175.620 174.700 -0.009 0.000 1.047 54 T CA 0.167 62.261 62.100 -0.010 0.000 1.140 54 T CB -0.063 68.799 68.868 -0.011 0.000 0.885 54 T HN 0.487 nan 8.240 nan 0.000 0.464 55 N N 0.643 119.334 118.700 -0.014 0.000 2.818 55 N HA -0.134 4.605 4.740 -0.002 0.000 0.250 55 N C 0.936 176.437 175.510 -0.015 0.000 1.108 55 N CA 1.484 54.525 53.050 -0.015 0.000 0.745 55 N CB -1.523 36.958 38.487 -0.010 0.000 1.104 55 N HN 1.183 nan 8.380 nan 0.000 0.557 56 G N -3.011 105.778 108.800 -0.019 0.000 2.176 56 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.253 56 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.253 56 G C -0.057 174.848 174.900 0.009 0.000 0.979 56 G CA 0.423 45.514 45.100 -0.016 0.000 0.641 56 G HN 0.948 nan 8.290 nan 0.000 0.530 57 V N 1.888 121.807 119.914 0.009 0.000 2.823 57 V HA 0.850 4.969 4.120 -0.002 0.000 0.312 57 V C 0.408 176.511 176.094 0.016 0.000 1.072 57 V CA -0.390 61.922 62.300 0.019 0.000 0.937 57 V CB 2.026 33.859 31.823 0.017 0.000 1.013 57 V HN 0.862 nan 8.190 nan 0.000 0.430 58 I N 0.060 120.644 120.570 0.024 0.000 3.074 58 I HA 0.837 5.006 4.170 -0.002 0.000 0.310 58 I C -0.033 176.096 176.117 0.020 0.000 1.153 58 I CA -0.619 60.692 61.300 0.018 0.000 0.993 58 I CB 2.573 40.583 38.000 0.018 0.000 1.237 58 I HN 0.684 nan 8.210 nan 0.000 0.443 59 T N -0.440 114.124 114.554 0.015 0.000 2.899 59 T HA 0.285 4.634 4.350 -0.002 0.000 0.284 59 T C 0.841 175.553 174.700 0.021 0.000 1.004 59 T CA -0.309 61.800 62.100 0.015 0.000 1.043 59 T CB 1.746 70.621 68.868 0.011 0.000 1.013 59 T HN 0.944 nan 8.240 nan 0.000 0.518 60 K N 0.724 121.135 120.400 0.019 0.000 2.044 60 K HA -0.220 4.099 4.320 -0.002 0.000 0.210 60 K C 1.498 178.117 176.600 0.031 0.000 1.049 60 K CA 2.287 58.587 56.287 0.022 0.000 0.927 60 K CB -0.426 32.083 32.500 0.014 0.000 0.713 60 K HN 0.691 nan 8.250 nan 0.000 0.443 61 D N 0.524 120.939 120.400 0.024 0.000 2.116 61 D HA -0.182 4.457 4.640 -0.002 0.000 0.193 61 D C 1.807 178.128 176.300 0.036 0.000 0.998 61 D CA 1.747 55.763 54.000 0.027 0.000 0.836 61 D CB -0.143 40.666 40.800 0.016 0.000 0.951 61 D HN 0.457 nan 8.370 nan 0.000 0.449 62 E N 0.733 120.949 120.200 0.027 0.000 2.077 62 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 62 E C 2.176 178.800 176.600 0.040 0.000 0.989 62 E CA 1.100 57.514 56.400 0.024 0.000 0.800 62 E CB -0.242 29.463 29.700 0.008 0.000 0.746 62 E HN 0.235 nan 8.360 nan 0.000 0.452 63 A N 1.842 124.691 122.820 0.048 0.000 1.908 63 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 63 A C 2.022 179.687 177.584 0.134 0.000 1.181 63 A CA 1.808 53.888 52.037 0.071 0.000 0.627 63 A CB -0.499 18.535 19.000 0.056 0.000 0.818 63 A HN 0.218 nan 8.150 nan 0.000 0.445 64 E N -0.747 119.533 120.200 0.132 0.000 2.106 64 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 64 E C 2.094 178.827 176.600 0.221 0.000 0.984 64 E CA 1.212 57.738 56.400 0.210 0.000 0.806 64 E CB -0.076 29.706 29.700 0.137 0.000 0.750 64 E HN 0.652 nan 8.360 nan 0.000 0.458 65 K N 0.845 121.323 120.400 0.130 0.000 2.026 65 K HA -0.150 4.168 4.320 -0.002 0.000 0.208 65 K C 2.097 178.785 176.600 0.146 0.000 1.048 65 K CA 0.919 57.270 56.287 0.107 0.000 0.929 65 K CB -0.064 32.469 32.500 0.054 0.000 0.713 65 K HN 0.084 nan 8.250 nan 0.000 0.439 66 L N 0.297 121.598 121.223 0.129 0.000 2.013 66 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 66 L C 2.494 179.571 176.870 0.344 0.000 1.073 66 L CA 1.228 56.147 54.840 0.131 0.000 0.753 66 L CB -0.589 41.465 42.059 -0.008 0.000 0.890 66 L HN 0.225 nan 8.230 nan 0.000 0.432 67 F N 1.359 121.436 119.950 0.211 0.000 2.095 67 F HA -0.246 4.280 4.527 -0.002 0.000 0.298 67 F C 2.506 178.514 175.800 0.347 0.000 1.104 67 F CA 1.555 59.742 58.000 0.312 0.000 1.232 67 F CB -0.635 38.533 39.000 0.280 0.000 0.987 67 F HN 0.157 nan 8.300 nan 0.000 0.475 68 N N 0.205 119.072 118.700 0.279 0.000 2.142 68 N HA -0.183 4.556 4.740 -0.002 0.000 0.186 68 N C 1.827 177.427 175.510 0.151 0.000 1.023 68 N CA 1.394 54.558 53.050 0.190 0.000 0.852 68 N CB -0.427 38.133 38.487 0.123 0.000 0.998 68 N HN 0.527 nan 8.380 nan 0.000 0.424 69 Q N 0.543 120.435 119.800 0.154 0.000 2.124 69 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 69 Q C 1.035 177.109 176.000 0.123 0.000 0.977 69 Q CA 1.101 56.975 55.803 0.118 0.000 0.850 69 Q CB -0.003 28.800 28.738 0.108 0.000 0.901 69 Q HN 0.327 nan 8.270 nan 0.000 0.429 70 D N -0.099 120.419 120.400 0.197 0.000 2.123 70 D HA -0.099 4.540 4.640 -0.002 0.000 0.200 70 D C 2.000 178.393 176.300 0.155 0.000 0.976 70 D CA 0.749 54.848 54.000 0.164 0.000 0.831 70 D CB -0.154 40.790 40.800 0.240 0.000 0.974 70 D HN 0.019 nan 8.370 nan 0.000 0.469 71 V N 1.128 121.118 119.914 0.126 0.000 2.343 71 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 71 V C 2.102 178.186 176.094 -0.017 0.000 1.051 71 V CA 1.797 64.076 62.300 -0.036 0.000 1.036 71 V CB -0.447 31.055 31.823 -0.534 0.000 0.654 71 V HN 0.088 nan 8.190 nan 0.000 0.451 72 D N 0.137 120.549 120.400 0.020 0.000 2.106 72 D HA -0.199 4.440 4.640 -0.002 0.000 0.191 72 D C 2.150 178.450 176.300 -0.000 0.000 0.997 72 D CA 1.835 55.847 54.000 0.021 0.000 0.834 72 D CB -0.223 40.605 40.800 0.045 0.000 0.956 72 D HN 0.386 nan 8.370 nan 0.000 0.448 73 A N 0.577 123.401 122.820 0.005 0.000 1.865 73 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 73 A C 2.417 179.979 177.584 -0.037 0.000 1.191 73 A CA 2.749 54.775 52.037 -0.018 0.000 0.623 73 A CB -1.314 17.675 19.000 -0.019 0.000 0.826 73 A HN 0.322 nan 8.150 nan 0.000 0.444 74 A N -0.497 122.309 122.820 -0.024 0.000 1.884 74 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 74 A C 2.264 179.813 177.584 -0.059 0.000 1.197 74 A CA 2.339 54.364 52.037 -0.020 0.000 0.637 74 A CB -1.269 17.774 19.000 0.072 0.000 0.827 74 A HN 0.539 nan 8.150 nan 0.000 0.450 75 V N -0.111 119.765 119.914 -0.063 0.000 2.287 75 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 75 V C 2.650 178.645 176.094 -0.165 0.000 1.053 75 V CA 2.444 64.667 62.300 -0.130 0.000 1.027 75 V CB -0.900 30.875 31.823 -0.080 0.000 0.646 75 V HN 0.555 nan 8.190 nan 0.000 0.447 76 R N 0.165 120.605 120.500 -0.099 0.000 2.081 76 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 76 R C 2.519 178.762 176.300 -0.095 0.000 1.131 76 R CA 1.464 57.511 56.100 -0.089 0.000 0.960 76 R CB -0.909 29.360 30.300 -0.052 0.000 0.856 76 R HN 0.601 nan 8.270 nan 0.000 0.436 77 G N 1.436 110.184 108.800 -0.086 0.000 2.440 77 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.218 77 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.218 77 G C 1.465 176.304 174.900 -0.102 0.000 1.154 77 G CA 0.681 45.734 45.100 -0.079 0.000 0.767 77 G HN 0.158 nan 8.290 nan 0.000 0.552 78 I N 0.509 120.991 120.570 -0.147 0.000 2.118 78 I HA -0.203 3.966 4.170 -0.002 0.000 0.241 78 I C 2.667 178.656 176.117 -0.213 0.000 1.070 78 I CA 1.018 62.195 61.300 -0.205 0.000 1.327 78 I CB -0.300 37.473 38.000 -0.378 0.000 1.034 78 I HN 0.129 nan 8.210 nan 0.000 0.405 79 L N 0.044 121.125 121.223 -0.237 0.000 2.353 79 L HA -0.159 4.179 4.340 -0.002 0.000 0.220 79 L C 2.414 179.231 176.870 -0.089 0.000 1.133 79 L CA 1.073 55.812 54.840 -0.169 0.000 0.798 79 L CB -0.509 41.463 42.059 -0.145 0.000 0.922 79 L HN 0.231 nan 8.230 nan 0.000 0.445 80 R N -0.937 119.515 120.500 -0.080 0.000 2.290 80 R HA 0.083 4.422 4.340 -0.002 0.000 0.197 80 R C 0.672 176.947 176.300 -0.041 0.000 0.913 80 R CA -0.151 55.918 56.100 -0.051 0.000 1.040 80 R CB 0.016 30.289 30.300 -0.045 0.000 0.992 80 R HN 0.233 nan 8.270 nan 0.000 0.500 81 N N 1.148 119.819 118.700 -0.049 0.000 2.458 81 N HA 0.068 4.806 4.740 -0.002 0.000 0.270 81 N C 0.436 175.934 175.510 -0.020 0.000 1.102 81 N CA 0.111 53.141 53.050 -0.033 0.000 0.967 81 N CB 1.684 40.148 38.487 -0.037 0.000 1.078 81 N HN 0.049 nan 8.380 nan 0.000 0.471 82 A N 4.026 126.839 122.820 -0.012 0.000 2.172 82 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 82 A C 1.788 179.373 177.584 0.002 0.000 1.154 82 A CA 1.271 53.306 52.037 -0.004 0.000 0.701 82 A CB 0.068 19.066 19.000 -0.003 0.000 0.789 82 A HN 0.744 nan 8.150 nan 0.000 0.465 83 K N -1.110 119.291 120.400 0.002 0.000 2.335 83 K HA 0.349 4.668 4.320 -0.002 0.000 0.195 83 K C 1.524 178.134 176.600 0.016 0.000 1.058 83 K CA 0.184 56.476 56.287 0.009 0.000 0.988 83 K CB 0.063 32.568 32.500 0.009 0.000 0.880 83 K HN 0.407 nan 8.250 nan 0.000 0.513 84 L N 0.741 121.969 121.223 0.009 0.000 2.095 84 L HA -0.013 4.326 4.340 -0.002 0.000 0.204 84 L C 2.359 179.261 176.870 0.055 0.000 1.080 84 L CA 0.894 55.747 54.840 0.022 0.000 0.759 84 L CB -0.327 41.725 42.059 -0.013 0.000 0.914 84 L HN 0.074 nan 8.230 nan 0.000 0.439 85 K N 0.489 120.902 120.400 0.022 0.000 2.052 85 K HA -0.222 4.096 4.320 -0.002 0.000 0.215 85 K C -0.378 176.287 176.600 0.109 0.000 1.053 85 K CA 2.174 58.488 56.287 0.045 0.000 0.934 85 K CB -1.023 31.483 32.500 0.009 0.000 0.717 85 K HN 0.200 nan 8.250 nan 0.000 0.450 86 P HA -0.106 nan 4.420 nan 0.000 0.216 86 P C 1.609 178.965 177.300 0.094 0.000 1.153 86 P CA 0.946 64.091 63.100 0.074 0.000 0.848 86 P CB 0.000 31.726 31.700 0.043 0.000 0.787 87 V N -1.042 118.933 119.914 0.103 0.000 2.261 87 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 87 V C 2.426 178.611 176.094 0.153 0.000 1.047 87 V CA 1.822 64.187 62.300 0.108 0.000 1.015 87 V CB -1.490 30.388 31.823 0.091 0.000 0.642 87 V HN 0.004 nan 8.190 nan 0.000 0.446 88 Y N 1.266 121.593 120.300 0.045 0.000 2.165 88 Y HA -0.276 4.272 4.550 -0.003 0.000 0.286 88 Y C 2.390 178.320 175.900 0.050 0.000 1.155 88 Y CA 2.105 60.238 58.100 0.055 0.000 1.164 88 Y CB -0.313 38.170 38.460 0.037 0.000 0.978 88 Y HN 0.309 nan 8.280 nan 0.000 0.513 89 D N -0.785 119.757 120.400 0.237 0.000 2.144 89 D HA -0.166 4.473 4.640 -0.002 0.000 0.199 89 D C 2.309 178.633 176.300 0.040 0.000 0.984 89 D CA 1.697 55.778 54.000 0.135 0.000 0.834 89 D CB -0.406 40.474 40.800 0.132 0.000 0.955 89 D HN 0.477 nan 8.370 nan 0.000 0.465 90 S N -0.701 115.028 115.700 0.047 0.000 2.603 90 S HA 0.058 4.527 4.470 -0.002 0.000 0.220 90 S C 0.940 175.564 174.600 0.039 0.000 0.967 90 S CA -0.237 57.986 58.200 0.039 0.000 0.920 90 S CB -0.188 63.041 63.200 0.048 0.000 0.773 90 S HN 0.057 nan 8.310 nan 0.000 0.529 91 L N 2.384 123.599 121.223 -0.014 0.000 2.439 91 L HA 0.432 4.771 4.340 -0.002 0.000 0.259 91 L C 0.354 177.180 176.870 -0.073 0.000 1.129 91 L CA -0.945 53.890 54.840 -0.008 0.000 0.803 91 L CB 0.422 42.455 42.059 -0.044 0.000 1.161 91 L HN 0.300 nan 8.230 nan 0.000 0.462 92 D N 0.157 120.521 120.400 -0.061 0.000 2.411 92 D HA 0.308 4.947 4.640 -0.002 0.000 0.251 92 D C 0.883 177.092 176.300 -0.150 0.000 1.201 92 D CA -0.096 53.849 54.000 -0.091 0.000 0.996 92 D CB 0.877 41.619 40.800 -0.097 0.000 1.101 92 D HN 0.534 nan 8.370 nan 0.000 0.504 93 A N 0.229 122.975 122.820 -0.124 0.000 1.908 93 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 93 A C 2.147 179.640 177.584 -0.152 0.000 1.181 93 A CA 1.515 53.485 52.037 -0.111 0.000 0.627 93 A CB -1.053 17.929 19.000 -0.030 0.000 0.818 93 A HN 0.427 nan 8.150 nan 0.000 0.445 94 V N -0.311 119.454 119.914 -0.247 0.000 2.307 94 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 94 V C 2.613 178.408 176.094 -0.499 0.000 1.045 94 V CA 2.159 64.159 62.300 -0.501 0.000 1.024 94 V CB -0.696 30.725 31.823 -0.670 0.000 0.651 94 V HN 0.531 nan 8.190 nan 0.000 0.449 95 R N -0.498 119.777 120.500 -0.376 0.000 2.148 95 R HA -0.091 4.248 4.340 -0.002 0.000 0.227 95 R C 2.459 178.643 176.300 -0.192 0.000 1.103 95 R CA 1.067 56.988 56.100 -0.298 0.000 0.983 95 R CB -0.240 29.955 30.300 -0.174 0.000 0.874 95 R HN 0.463 nan 8.270 nan 0.000 0.451 96 R N 0.111 120.487 120.500 -0.205 0.000 2.115 96 R HA -0.039 4.300 4.340 -0.002 0.000 0.230 96 R C 2.270 178.542 176.300 -0.046 0.000 1.111 96 R CA 1.241 57.226 56.100 -0.191 0.000 0.976 96 R CB -0.249 29.783 30.300 -0.445 0.000 0.870 96 R HN 0.175 nan 8.270 nan 0.000 0.445 97 A N 1.200 123.958 122.820 -0.103 0.000 1.940 97 A HA -0.150 4.168 4.320 -0.002 0.000 0.219 97 A C 2.354 179.868 177.584 -0.116 0.000 1.176 97 A CA 1.736 53.749 52.037 -0.041 0.000 0.631 97 A CB -0.695 18.353 19.000 0.081 0.000 0.814 97 A HN 0.397 nan 8.150 nan 0.000 0.446 98 A N -0.558 122.077 122.820 -0.309 0.000 1.902 98 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 98 A C 2.139 179.600 177.584 -0.205 0.000 1.181 98 A CA 1.761 53.497 52.037 -0.502 0.000 0.623 98 A CB -0.601 17.566 19.000 -1.389 0.000 0.818 98 A HN 0.687 nan 8.150 nan 0.000 0.443 99 L N -0.005 121.261 121.223 0.072 0.000 2.046 99 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 99 L C 2.226 179.195 176.870 0.165 0.000 1.077 99 L CA 1.651 56.677 54.840 0.311 0.000 0.747 99 L CB -0.390 41.897 42.059 0.380 0.000 0.896 99 L HN 0.442 nan 8.230 nan 0.000 0.432 100 I N -0.247 120.412 120.570 0.148 0.000 2.208 100 I HA -0.333 3.836 4.170 -0.002 0.000 0.245 100 I C 2.393 178.565 176.117 0.092 0.000 1.097 100 I CA 1.460 62.825 61.300 0.107 0.000 1.363 100 I CB -0.644 37.406 38.000 0.084 0.000 1.051 100 I HN 0.470 nan 8.210 nan 0.000 0.413 101 N N 1.255 119.984 118.700 0.049 0.000 2.069 101 N HA -0.206 4.533 4.740 -0.002 0.000 0.191 101 N C 1.971 177.566 175.510 0.142 0.000 1.031 101 N CA 1.743 54.834 53.050 0.068 0.000 0.852 101 N CB -0.087 38.433 38.487 0.055 0.000 1.018 101 N HN 0.297 nan 8.380 nan 0.000 0.423 102 M N 0.099 119.750 119.600 0.086 0.000 2.086 102 M HA -0.140 4.339 4.480 -0.002 0.000 0.261 102 M C 2.235 178.522 176.300 -0.022 0.000 1.067 102 M CA 1.104 56.391 55.300 -0.023 0.000 1.116 102 M CB -0.222 32.259 32.600 -0.197 0.000 1.348 102 M HN -0.042 nan 8.290 nan 0.000 0.407 103 V N -0.051 119.870 119.914 0.012 0.000 2.392 103 V HA -0.283 3.835 4.120 -0.002 0.000 0.249 103 V C 2.110 178.244 176.094 0.067 0.000 1.059 103 V CA 1.881 64.183 62.300 0.005 0.000 1.051 103 V CB -0.843 30.976 31.823 -0.006 0.000 0.658 103 V HN 0.376 nan 8.190 nan 0.000 0.455 104 F N 0.578 120.518 119.950 -0.017 0.000 2.171 104 F HA -0.195 4.330 4.527 -0.002 0.000 0.300 104 F C 2.521 178.339 175.800 0.030 0.000 1.090 104 F CA 2.264 60.270 58.000 0.011 0.000 1.293 104 F CB -0.185 38.840 39.000 0.041 0.000 1.013 104 F HN 0.124 nan 8.300 nan 0.000 0.486 105 Q N -0.113 119.906 119.800 0.366 0.000 2.212 105 Q HA -0.092 4.247 4.340 -0.002 0.000 0.199 105 Q C 1.252 177.330 176.000 0.130 0.000 0.950 105 Q CA 1.211 57.191 55.803 0.295 0.000 0.863 105 Q CB 0.138 29.076 28.738 0.333 0.000 0.944 105 Q HN 0.398 nan 8.270 nan 0.000 0.465 106 K N -1.098 119.323 120.400 0.036 0.000 2.477 106 K HA 0.255 4.574 4.320 -0.002 0.000 0.208 106 K C -0.431 176.146 176.600 -0.039 0.000 1.117 106 K CA 0.359 56.644 56.287 -0.004 0.000 1.039 106 K CB 1.909 34.354 32.500 -0.092 0.000 0.937 106 K HN 0.261 nan 8.250 nan 0.000 0.570 107 G N 2.649 111.414 108.800 -0.058 0.000 2.719 107 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.686 107 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.686 107 G C 0.401 175.261 174.900 -0.067 0.000 1.201 107 G CA -0.006 45.054 45.100 -0.066 0.000 0.768 107 G HN 0.328 nan 8.290 nan 0.000 0.629 108 E N -0.086 120.077 120.200 -0.061 0.000 2.085 108 E HA -0.219 4.129 4.350 -0.002 0.000 0.194 108 E C 2.246 178.821 176.600 -0.041 0.000 0.994 108 E CA 2.523 58.890 56.400 -0.055 0.000 0.801 108 E CB -0.456 29.212 29.700 -0.054 0.000 0.743 108 E HN 0.820 nan 8.360 nan 0.000 0.453 109 T N -0.515 114.021 114.554 -0.031 0.000 2.668 109 T HA -0.040 4.309 4.350 -0.002 0.000 0.262 109 T C 2.152 176.857 174.700 0.008 0.000 1.045 109 T CA 1.053 63.148 62.100 -0.009 0.000 1.152 109 T CB -1.319 67.544 68.868 -0.009 0.000 0.864 109 T HN 0.371 nan 8.240 nan 0.000 0.419 110 G N 1.758 110.558 108.800 0.001 0.000 2.529 110 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.219 110 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.219 110 G C 1.705 176.619 174.900 0.023 0.000 1.177 110 G CA 1.546 46.666 45.100 0.032 0.000 0.773 110 G HN 0.493 nan 8.290 nan 0.000 0.573 111 V N 1.610 121.456 119.914 -0.113 0.000 2.358 111 V HA -0.077 4.042 4.120 -0.002 0.000 0.246 111 V C 3.328 179.393 176.094 -0.047 0.000 1.047 111 V CA 1.827 63.992 62.300 -0.225 0.000 1.035 111 V CB -1.184 30.479 31.823 -0.267 0.000 0.658 111 V HN 0.505 nan 8.190 nan 0.000 0.452 112 A N 1.070 123.883 122.820 -0.013 0.000 2.042 112 A HA -0.197 4.122 4.320 -0.002 0.000 0.222 112 A C 2.304 179.931 177.584 0.072 0.000 1.167 112 A CA 2.062 54.110 52.037 0.018 0.000 0.649 112 A CB -1.181 17.823 19.000 0.007 0.000 0.809 112 A HN 0.597 nan 8.150 nan 0.000 0.457 113 G N -2.157 106.724 108.800 0.135 0.000 2.598 113 G HA2 0.070 4.028 3.960 -0.002 0.000 0.215 113 G HA3 0.070 4.028 3.960 -0.002 0.000 0.215 113 G C 0.449 175.488 174.900 0.232 0.000 1.131 113 G CA 0.135 45.337 45.100 0.170 0.000 0.785 113 G HN 0.378 nan 8.290 nan 0.000 0.539 114 F N 2.104 122.021 119.950 -0.056 0.000 2.913 114 F HA 0.245 4.770 4.527 -0.003 0.000 0.306 114 F C 2.039 177.807 175.800 -0.053 0.000 1.205 114 F CA -0.829 57.136 58.000 -0.057 0.000 1.359 114 F CB -0.914 38.031 39.000 -0.091 0.000 1.260 114 F HN -0.076 nan 8.300 nan 0.000 0.545 115 T N 0.148 114.757 114.554 0.092 0.000 2.602 115 T HA -0.338 4.010 4.350 -0.002 0.000 0.264 115 T C 2.083 176.794 174.700 0.018 0.000 1.085 115 T CA 2.275 64.397 62.100 0.037 0.000 1.164 115 T CB -0.123 68.750 68.868 0.008 0.000 0.860 115 T HN 0.376 nan 8.240 nan 0.000 0.442 116 N N 1.022 119.723 118.700 0.001 0.000 2.084 116 N HA -0.074 4.664 4.740 -0.002 0.000 0.190 116 N C 2.243 177.750 175.510 -0.004 0.000 1.030 116 N CA 1.760 54.802 53.050 -0.012 0.000 0.849 116 N CB -0.576 37.893 38.487 -0.029 0.000 1.012 116 N HN 0.582 nan 8.380 nan 0.000 0.423 117 S N 0.850 116.567 115.700 0.027 0.000 2.453 117 S HA 0.074 4.543 4.470 -0.002 0.000 0.231 117 S C 2.177 176.762 174.600 -0.024 0.000 1.005 117 S CA 0.325 58.534 58.200 0.016 0.000 0.949 117 S CB -0.471 62.770 63.200 0.067 0.000 0.774 117 S HN 0.176 nan 8.310 nan 0.000 0.510 118 L N 1.084 122.309 121.223 0.004 0.000 2.056 118 L HA 0.048 4.387 4.340 -0.002 0.000 0.207 118 L C 3.013 179.865 176.870 -0.030 0.000 1.078 118 L CA 1.294 56.120 54.840 -0.023 0.000 0.749 118 L CB -0.456 41.606 42.059 0.006 0.000 0.901 118 L HN 0.272 nan 8.230 nan 0.000 0.433 119 R N 0.218 120.704 120.500 -0.023 0.000 2.091 119 R HA -0.179 4.160 4.340 -0.002 0.000 0.238 119 R C 2.329 178.590 176.300 -0.064 0.000 1.136 119 R CA 1.580 57.658 56.100 -0.036 0.000 0.959 119 R CB -0.149 30.133 30.300 -0.031 0.000 0.856 119 R HN 0.281 nan 8.270 nan 0.000 0.437 120 M N 0.287 119.846 119.600 -0.068 0.000 2.117 120 M HA -0.182 4.296 4.480 -0.002 0.000 0.262 120 M C 2.200 178.413 176.300 -0.144 0.000 1.065 120 M CA 1.594 56.833 55.300 -0.102 0.000 1.114 120 M CB -0.168 32.387 32.600 -0.075 0.000 1.361 120 M HN 0.186 nan 8.290 nan 0.000 0.408 121 L N -0.484 120.682 121.223 -0.094 0.000 2.042 121 L HA -0.267 4.072 4.340 -0.002 0.000 0.210 121 L C 2.565 179.384 176.870 -0.084 0.000 1.076 121 L CA 1.433 56.248 54.840 -0.041 0.000 0.749 121 L CB -0.706 41.338 42.059 -0.025 0.000 0.893 121 L HN 0.391 nan 8.230 nan 0.000 0.432 122 Q N -0.096 119.664 119.800 -0.067 0.000 2.061 122 Q HA -0.260 4.079 4.340 -0.002 0.000 0.204 122 Q C 1.983 177.907 176.000 -0.127 0.000 0.984 122 Q CA 1.706 57.474 55.803 -0.058 0.000 0.846 122 Q CB 0.022 28.738 28.738 -0.037 0.000 0.902 122 Q HN 0.570 nan 8.270 nan 0.000 0.421 123 Q N -0.036 119.658 119.800 -0.176 0.000 2.415 123 Q HA 0.009 4.348 4.340 -0.002 0.000 0.206 123 Q C -0.458 175.320 176.000 -0.369 0.000 0.946 123 Q CA 0.219 55.895 55.803 -0.211 0.000 0.951 123 Q CB 0.350 28.983 28.738 -0.174 0.000 1.026 123 Q HN 0.189 nan 8.270 nan 0.000 0.510 124 K N 0.594 120.646 120.400 -0.580 0.000 3.167 124 K HA -0.177 4.141 4.320 -0.002 0.000 0.272 124 K C -0.694 175.081 176.600 -1.375 0.000 1.137 124 K CA 0.524 56.033 56.287 -1.297 0.000 0.800 124 K CB -1.356 30.651 32.500 -0.822 0.000 1.253 124 K HN 0.333 nan 8.250 nan 0.000 0.497 125 R N 0.303 120.325 120.500 -0.796 0.000 3.570 125 R HA 0.100 4.439 4.340 -0.002 0.000 0.233 125 R C 0.883 177.052 176.300 -0.218 0.000 1.492 125 R CA -0.360 55.475 56.100 -0.441 0.000 1.504 125 R CB -0.212 29.948 30.300 -0.233 0.000 1.314 125 R HN 0.281 nan 8.270 nan 0.000 0.687 126 W N 1.007 122.307 121.300 -0.001 0.000 2.289 126 W HA -0.288 4.372 4.660 -0.001 0.000 0.331 126 W C 1.212 177.743 176.519 0.019 0.000 1.283 126 W CA 1.044 58.399 57.345 0.016 0.000 1.252 126 W CB -0.259 29.218 29.460 0.028 0.000 1.153 126 W HN 0.382 nan 8.180 nan 0.000 0.467 127 D N -0.093 120.445 120.400 0.229 0.000 2.117 127 D HA -0.181 4.457 4.640 -0.002 0.000 0.197 127 D C 1.908 178.256 176.300 0.081 0.000 0.987 127 D CA 1.897 55.978 54.000 0.135 0.000 0.829 127 D CB -0.416 40.442 40.800 0.097 0.000 0.961 127 D HN 0.340 nan 8.370 nan 0.000 0.460 128 E N 0.763 120.989 120.200 0.042 0.000 2.072 128 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 128 E C 2.202 178.816 176.600 0.022 0.000 0.985 128 E CA 0.913 57.321 56.400 0.013 0.000 0.801 128 E CB -0.178 29.508 29.700 -0.023 0.000 0.750 128 E HN 0.258 nan 8.360 nan 0.000 0.452 129 A N 2.070 124.913 122.820 0.038 0.000 1.883 129 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 129 A C 2.507 180.136 177.584 0.075 0.000 1.186 129 A CA 1.887 53.950 52.037 0.042 0.000 0.624 129 A CB -0.783 18.247 19.000 0.050 0.000 0.822 129 A HN 0.300 nan 8.150 nan 0.000 0.444 130 A N -0.723 122.167 122.820 0.115 0.000 1.908 130 A HA -0.034 4.285 4.320 -0.002 0.000 0.218 130 A C 2.256 179.873 177.584 0.056 0.000 1.181 130 A CA 1.889 54.002 52.037 0.126 0.000 0.627 130 A CB -0.956 18.128 19.000 0.139 0.000 0.818 130 A HN 0.410 nan 8.150 nan 0.000 0.445 131 V N 1.101 121.033 119.914 0.031 0.000 2.343 131 V HA -0.264 3.854 4.120 -0.002 0.000 0.247 131 V C 2.535 178.615 176.094 -0.022 0.000 1.051 131 V CA 2.122 64.414 62.300 -0.014 0.000 1.036 131 V CB -0.910 30.908 31.823 -0.008 0.000 0.654 131 V HN 0.768 nan 8.190 nan 0.000 0.451 132 N N 0.359 119.064 118.700 0.009 0.000 2.069 132 N HA -0.169 4.570 4.740 -0.002 0.000 0.191 132 N C 1.896 177.441 175.510 0.058 0.000 1.031 132 N CA 1.682 54.740 53.050 0.013 0.000 0.852 132 N CB -0.144 38.350 38.487 0.013 0.000 1.018 132 N HN 0.432 nan 8.380 nan 0.000 0.423 133 L N 0.812 122.115 121.223 0.133 0.000 2.191 133 L HA -0.116 4.223 4.340 -0.002 0.000 0.212 133 L C 2.556 179.601 176.870 0.293 0.000 1.103 133 L CA 1.053 56.087 54.840 0.322 0.000 0.769 133 L CB -0.370 41.928 42.059 0.397 0.000 0.908 133 L HN 0.206 nan 8.230 nan 0.000 0.438 134 A N -0.148 122.657 122.820 -0.025 0.000 2.067 134 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 134 A C 1.344 178.735 177.584 -0.322 0.000 1.158 134 A CA 0.830 52.577 52.037 -0.483 0.000 0.661 134 A CB -0.266 18.282 19.000 -0.754 0.000 0.801 134 A HN 0.285 nan 8.150 nan 0.000 0.452 135 K N 1.803 122.150 120.400 -0.089 0.000 2.278 135 K HA 0.258 4.576 4.320 -0.002 0.000 0.237 135 K C -0.636 175.990 176.600 0.043 0.000 1.229 135 K CA 0.266 56.539 56.287 -0.024 0.000 1.155 135 K CB -0.125 32.353 32.500 -0.037 0.000 1.590 135 K HN 0.483 nan 8.250 nan 0.000 0.290 136 S N -1.082 114.717 115.700 0.165 0.000 2.570 136 S HA 0.290 4.759 4.470 -0.002 0.000 0.270 136 S C 0.538 175.314 174.600 0.295 0.000 1.149 136 S CA -1.237 57.095 58.200 0.219 0.000 0.837 136 S CB 1.898 65.376 63.200 0.463 0.000 1.124 136 S HN 0.482 nan 8.310 nan 0.000 0.465 137 R N -0.063 120.586 120.500 0.248 0.000 2.091 137 R HA -0.145 4.194 4.340 -0.002 0.000 0.238 137 R C 1.847 178.342 176.300 0.323 0.000 1.136 137 R CA 2.118 58.358 56.100 0.233 0.000 0.959 137 R CB -0.495 29.917 30.300 0.187 0.000 0.856 137 R HN 0.805 nan 8.270 nan 0.000 0.437 138 W N 0.704 122.142 121.300 0.231 0.000 2.318 138 W HA -0.310 4.350 4.660 -0.000 0.000 0.313 138 W C 1.883 178.552 176.519 0.249 0.000 1.221 138 W CA 1.940 59.437 57.345 0.253 0.000 1.266 138 W CB -0.824 28.857 29.460 0.367 0.000 1.150 138 W HN 0.226 nan 8.180 nan 0.000 0.496 139 Y N 1.470 121.753 120.300 -0.028 0.000 2.200 139 Y HA -0.168 4.381 4.550 -0.002 0.000 0.290 139 Y C 2.171 177.959 175.900 -0.187 0.000 1.137 139 Y CA 2.639 60.532 58.100 -0.345 0.000 1.163 139 Y CB -1.079 37.321 38.460 -0.100 0.000 0.988 139 Y HN 0.037 nan 8.280 nan 0.000 0.518 140 N N -0.670 118.062 118.700 0.054 0.000 2.223 140 N HA -0.183 4.555 4.740 -0.002 0.000 0.185 140 N C 1.585 177.038 175.510 -0.096 0.000 1.016 140 N CA 1.250 54.282 53.050 -0.028 0.000 0.863 140 N CB -0.030 38.520 38.487 0.104 0.000 0.983 140 N HN 0.349 nan 8.380 nan 0.000 0.429 141 Q N -0.608 119.160 119.800 -0.054 0.000 2.302 141 Q HA 0.060 4.398 4.340 -0.002 0.000 0.202 141 Q C 0.494 176.430 176.000 -0.108 0.000 0.936 141 Q CA 0.950 56.724 55.803 -0.047 0.000 0.886 141 Q CB 0.371 29.130 28.738 0.034 0.000 0.986 141 Q HN 0.411 nan 8.270 nan 0.000 0.487 142 T N -2.396 112.036 114.554 -0.203 0.000 3.658 142 T HA 0.274 4.623 4.350 -0.002 0.000 0.245 142 T C -2.319 172.141 174.700 -0.399 0.000 1.292 142 T CA -1.512 60.449 62.100 -0.232 0.000 1.598 142 T CB 1.226 70.017 68.868 -0.128 0.000 0.861 142 T HN -0.144 nan 8.240 nan 0.000 0.663 143 P HA -0.186 nan 4.420 nan 0.000 0.215 143 P C 1.244 178.293 177.300 -0.419 0.000 1.163 143 P CA 1.491 64.191 63.100 -0.667 0.000 0.894 143 P CB 0.108 31.475 31.700 -0.555 0.000 0.791 144 N N -0.469 118.072 118.700 -0.265 0.000 2.120 144 N HA -0.162 4.577 4.740 -0.002 0.000 0.188 144 N C 1.956 177.373 175.510 -0.155 0.000 1.024 144 N CA 1.191 54.135 53.050 -0.178 0.000 0.852 144 N CB -0.964 37.443 38.487 -0.134 0.000 1.003 144 N HN 0.245 nan 8.380 nan 0.000 0.424 145 R N 0.826 121.241 120.500 -0.143 0.000 2.062 145 R HA 0.047 4.385 4.340 -0.002 0.000 0.231 145 R C 2.064 178.319 176.300 -0.076 0.000 1.136 145 R CA 1.359 57.417 56.100 -0.070 0.000 0.948 145 R CB -0.380 29.922 30.300 0.003 0.000 0.845 145 R HN 0.152 nan 8.270 nan 0.000 0.430 146 A N 1.703 124.358 122.820 -0.276 0.000 1.903 146 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 146 A C 2.011 179.546 177.584 -0.081 0.000 1.191 146 A CA 2.095 53.846 52.037 -0.477 0.000 0.638 146 A CB -0.561 17.789 19.000 -1.083 0.000 0.823 146 A HN 0.461 nan 8.150 nan 0.000 0.451 147 K N -0.702 119.667 120.400 -0.052 0.000 2.074 147 K HA -0.206 4.112 4.320 -0.002 0.000 0.209 147 K C 2.292 178.905 176.600 0.020 0.000 1.048 147 K CA 1.682 57.994 56.287 0.041 0.000 0.926 147 K CB -0.281 32.225 32.500 0.010 0.000 0.713 147 K HN 0.468 nan 8.250 nan 0.000 0.444 148 R N 0.654 121.122 120.500 -0.054 0.000 2.070 148 R HA -0.110 4.229 4.340 -0.002 0.000 0.233 148 R C 2.437 178.793 176.300 0.093 0.000 1.137 148 R CA 1.482 57.508 56.100 -0.123 0.000 0.945 148 R CB -0.704 29.316 30.300 -0.467 0.000 0.845 148 R HN 0.016 nan 8.270 nan 0.000 0.430 149 V N 1.665 121.691 119.914 0.187 0.000 2.332 149 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 149 V C 2.313 178.510 176.094 0.173 0.000 1.055 149 V CA 1.818 64.235 62.300 0.195 0.000 1.038 149 V CB -0.448 31.597 31.823 0.370 0.000 0.651 149 V HN 0.279 nan 8.190 nan 0.000 0.450 150 I N -0.246 120.516 120.570 0.320 0.000 2.226 150 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 150 I C 2.550 178.804 176.117 0.228 0.000 1.100 150 I CA 1.818 63.345 61.300 0.379 0.000 1.374 150 I CB -0.706 37.483 38.000 0.315 0.000 1.057 150 I HN 0.276 nan 8.210 nan 0.000 0.413 151 T N 0.097 114.726 114.554 0.124 0.000 2.788 151 T HA -0.164 4.184 4.350 -0.002 0.000 0.268 151 T C 1.907 176.613 174.700 0.010 0.000 1.044 151 T CA 1.984 64.121 62.100 0.062 0.000 1.139 151 T CB -0.277 68.607 68.868 0.026 0.000 0.867 151 T HN 0.389 nan 8.240 nan 0.000 0.454 152 T N 1.546 116.092 114.554 -0.013 0.000 2.708 152 T HA -0.033 4.316 4.350 -0.002 0.000 0.266 152 T C 1.544 176.105 174.700 -0.233 0.000 1.037 152 T CA 0.944 62.943 62.100 -0.169 0.000 1.146 152 T CB -0.450 68.292 68.868 -0.211 0.000 0.865 152 T HN 0.250 nan 8.240 nan 0.000 0.435 153 F N 1.445 121.344 119.950 -0.085 0.000 2.171 153 F HA 0.045 4.572 4.527 -0.001 0.000 0.300 153 F C 2.537 178.204 175.800 -0.220 0.000 1.090 153 F CA 0.605 58.531 58.000 -0.124 0.000 1.293 153 F CB -0.458 38.573 39.000 0.051 0.000 1.013 153 F HN 0.001 nan 8.300 nan 0.000 0.486 154 R N -0.217 120.347 120.500 0.106 0.000 2.070 154 R HA -0.151 4.188 4.340 -0.002 0.000 0.233 154 R C 2.120 178.322 176.300 -0.163 0.000 1.137 154 R CA 2.158 58.285 56.100 0.045 0.000 0.945 154 R CB -0.487 29.876 30.300 0.106 0.000 0.845 154 R HN 0.392 nan 8.270 nan 0.000 0.430 155 T N -4.070 110.371 114.554 -0.188 0.000 3.044 155 T HA 0.187 4.536 4.350 -0.002 0.000 0.250 155 T C 1.231 175.726 174.700 -0.342 0.000 1.081 155 T CA 0.505 62.470 62.100 -0.225 0.000 1.040 155 T CB 0.790 69.580 68.868 -0.130 0.000 0.962 155 T HN 0.433 nan 8.240 nan 0.000 0.506 156 G N 1.724 110.257 108.800 -0.446 0.000 2.168 156 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.257 156 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.257 156 G C 0.257 174.909 174.900 -0.414 0.000 0.997 156 G CA 0.873 45.696 45.100 -0.462 0.000 0.708 156 G HN 1.273 nan 8.290 nan 0.000 0.520 157 T N -4.705 109.620 114.554 -0.381 0.000 2.888 157 T HA 0.582 4.930 4.350 -0.002 0.000 0.288 157 T C 0.348 174.822 174.700 -0.377 0.000 1.063 157 T CA -0.450 61.445 62.100 -0.342 0.000 1.010 157 T CB 1.306 70.094 68.868 -0.134 0.000 1.214 157 T HN 0.300 nan 8.240 nan 0.000 0.533 158 W N 0.268 121.567 121.300 -0.002 0.000 3.330 158 W HA 0.257 4.916 4.660 -0.001 0.000 0.348 158 W C 0.954 177.534 176.519 0.102 0.000 1.205 158 W CA -0.553 56.827 57.345 0.057 0.000 1.841 158 W CB 0.037 29.509 29.460 0.020 0.000 1.084 158 W HN 0.713 nan 8.180 nan 0.000 0.665 159 D N 0.939 121.459 120.400 0.199 0.000 2.158 159 D HA -0.223 4.416 4.640 -0.002 0.000 0.197 159 D C 2.228 178.602 176.300 0.122 0.000 0.995 159 D CA 1.756 55.840 54.000 0.141 0.000 0.846 159 D CB -0.625 40.212 40.800 0.063 0.000 0.941 159 D HN 0.208 nan 8.370 nan 0.000 0.456 160 A N -0.183 122.705 122.820 0.113 0.000 2.076 160 A HA -0.188 4.131 4.320 -0.002 0.000 0.220 160 A C 1.457 178.943 177.584 -0.164 0.000 1.160 160 A CA 1.043 53.051 52.037 -0.048 0.000 0.653 160 A CB -0.707 18.209 19.000 -0.140 0.000 0.801 160 A HN 0.305 nan 8.150 nan 0.000 0.455 161 Y N -0.570 119.796 120.300 0.111 0.000 2.458 161 Y HA 0.254 4.803 4.550 -0.002 0.000 0.256 161 Y C 0.947 176.885 175.900 0.064 0.000 1.159 161 Y CA 0.052 58.211 58.100 0.098 0.000 1.261 161 Y CB 0.247 38.800 38.460 0.156 0.000 1.119 161 Y HN 0.159 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.502 120.400 0.170 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.350 56.287 0.105 0.000 0.838 162 K CB 0.000 32.565 32.500 0.109 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543