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 3elz_1_B DATA FIRST_RESID -3 DATA SEQUENCE MRGSAFNGKW ETESQEGYEP FCKLIGIPDD VIAKGRDFKL VTEIVQNGDD DATA SEQUENCE FTWTQYYPNN HVVTNKFIVG KESDMETVGG KKFKGIVSME GGKLTISFPK DATA SEQUENCE YQQTTEISGG KLVETSTASG AQGTAVLVRT SKKVL 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 -3 M HA 0.000 nan 4.480 nan 0.000 0.227 -3 M C 0.000 176.286 176.300 -0.023 0.000 1.140 -3 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 -3 M CB 0.000 32.601 32.600 0.002 0.000 1.302 -2 R N 0.775 121.262 120.500 -0.022 0.000 2.093 -2 R HA 0.243 4.580 4.340 -0.005 0.000 0.224 -2 R C 0.862 177.148 176.300 -0.022 0.000 1.101 -2 R CA 0.887 56.969 56.100 -0.031 0.000 0.979 -2 R CB 0.124 30.408 30.300 -0.027 0.000 0.877 -2 R HN 0.848 nan 8.270 nan 0.000 0.441 -1 G N 0.457 109.254 108.800 -0.005 0.000 2.340 -1 G HA2 0.166 4.123 3.960 -0.005 0.000 0.245 -1 G HA3 0.166 4.123 3.960 -0.005 0.000 0.245 -1 G C -0.706 174.216 174.900 0.036 0.000 1.294 -1 G CA 0.032 45.139 45.100 0.012 0.000 0.896 -1 G HN 0.115 nan 8.290 nan 0.000 0.522 0 S N 0.491 116.230 115.700 0.064 0.000 2.533 0 S HA 0.539 5.006 4.470 -0.005 0.000 0.271 0 S C 0.841 175.533 174.600 0.153 0.000 1.143 0 S CA 0.224 58.509 58.200 0.141 0.000 0.891 0 S CB 1.475 64.778 63.200 0.172 0.000 1.105 0 S HN 1.304 nan 8.310 nan 0.000 0.468 1 A N 3.124 126.020 122.820 0.127 0.000 2.168 1 A HA 0.193 4.510 4.320 -0.005 0.000 0.215 1 A C 1.056 178.697 177.584 0.095 0.000 1.152 1 A CA 0.971 53.032 52.037 0.041 0.000 0.716 1 A CB -0.654 18.294 19.000 -0.087 0.000 0.794 1 A HN 0.763 nan 8.150 nan 0.000 0.465 2 F N 0.315 120.415 119.950 0.251 0.000 2.416 2 F HA 0.066 4.591 4.527 -0.005 0.000 0.296 2 F C 1.058 177.075 175.800 0.361 0.000 1.099 2 F CA 0.059 58.233 58.000 0.290 0.000 1.427 2 F CB -0.432 38.733 39.000 0.275 0.000 1.079 2 F HN 0.159 nan 8.300 nan 0.000 0.536 3 N N 0.576 119.497 118.700 0.368 0.000 2.412 3 N HA 0.344 5.082 4.740 -0.005 0.000 0.254 3 N C 0.394 175.969 175.510 0.108 0.000 1.232 3 N CA 0.767 53.928 53.050 0.185 0.000 0.880 3 N CB 0.314 38.844 38.487 0.071 0.000 1.076 3 N HN 0.352 nan 8.380 nan 0.000 0.458 4 G N 1.081 109.899 108.800 0.029 0.000 2.331 4 G HA2 -0.119 3.838 3.960 -0.005 0.000 0.479 4 G HA3 -0.119 3.838 3.960 -0.005 0.000 0.479 4 G C -1.449 173.322 174.900 -0.215 0.000 1.262 4 G CA -0.874 44.124 45.100 -0.170 0.000 1.029 4 G HN 0.553 nan 8.290 nan 0.000 0.487 5 K N -0.558 119.616 120.400 -0.377 0.000 2.182 5 K HA 0.656 4.973 4.320 -0.005 0.000 0.262 5 K C -1.305 175.034 176.600 -0.436 0.000 0.957 5 K CA -0.747 55.394 56.287 -0.242 0.000 0.842 5 K CB 1.029 33.433 32.500 -0.160 0.000 1.099 5 K HN 0.478 nan 8.250 nan 0.000 0.438 6 W N 2.344 123.615 121.300 -0.049 0.000 2.844 6 W HA 0.316 4.974 4.660 -0.004 0.000 0.340 6 W C -0.712 175.778 176.519 -0.048 0.000 1.093 6 W CA -0.606 56.713 57.345 -0.043 0.000 1.212 6 W CB 1.467 30.910 29.460 -0.028 0.000 1.422 6 W HN 0.501 nan 8.180 nan 0.000 0.515 7 E N 0.164 120.465 120.200 0.167 0.000 2.248 7 E HA 0.526 4.873 4.350 -0.005 0.000 0.267 7 E C -0.781 175.851 176.600 0.053 0.000 0.877 7 E CA -0.981 55.453 56.400 0.057 0.000 0.759 7 E CB 1.621 31.306 29.700 -0.025 0.000 1.182 7 E HN 0.112 nan 8.360 nan 0.000 0.418 8 T N 2.406 116.958 114.554 -0.004 0.000 2.908 8 T HA -0.037 4.310 4.350 -0.005 0.000 0.301 8 T C 0.779 175.462 174.700 -0.029 0.000 1.019 8 T CA 0.709 62.798 62.100 -0.018 0.000 1.152 8 T CB 0.337 69.165 68.868 -0.067 0.000 0.966 8 T HN 0.720 nan 8.240 nan 0.000 0.540 9 E N 1.492 121.688 120.200 -0.007 0.000 2.453 9 E HA 0.207 4.554 4.350 -0.005 0.000 0.211 9 E C 0.447 177.036 176.600 -0.019 0.000 0.897 9 E CA -0.404 55.988 56.400 -0.013 0.000 1.063 9 E CB 0.593 30.298 29.700 0.007 0.000 1.080 9 E HN 0.502 nan 8.360 nan 0.000 0.512 10 S N 0.024 115.715 115.700 -0.015 0.000 2.537 10 S HA 0.434 4.901 4.470 -0.005 0.000 0.270 10 S C -1.327 173.264 174.600 -0.015 0.000 1.142 10 S CA -0.956 57.235 58.200 -0.016 0.000 0.870 10 S CB 1.830 65.027 63.200 -0.004 0.000 1.112 10 S HN 0.128 nan 8.310 nan 0.000 0.466 11 Q N 1.081 120.871 119.800 -0.017 0.000 2.323 11 Q HA 0.531 4.868 4.340 -0.005 0.000 0.271 11 Q C -1.388 174.636 176.000 0.039 0.000 1.048 11 Q CA -0.812 54.995 55.803 0.008 0.000 0.792 11 Q CB 2.285 31.017 28.738 -0.009 0.000 1.280 11 Q HN 0.661 nan 8.270 nan 0.000 0.441 12 E N 0.450 120.677 120.200 0.046 0.000 2.222 12 E HA 0.436 4.783 4.350 -0.005 0.000 0.267 12 E C 0.393 177.038 176.600 0.074 0.000 0.884 12 E CA -0.436 55.999 56.400 0.059 0.000 0.764 12 E CB 1.888 31.608 29.700 0.034 0.000 1.169 12 E HN 0.901 nan 8.360 nan 0.000 0.413 13 G N 2.069 110.932 108.800 0.104 0.000 2.132 13 G HA2 -0.384 3.573 3.960 -0.005 0.000 0.234 13 G HA3 -0.384 3.573 3.960 -0.005 0.000 0.234 13 G C 0.569 175.571 174.900 0.170 0.000 0.989 13 G CA 0.578 45.749 45.100 0.117 0.000 0.676 13 G HN 0.595 nan 8.290 nan 0.000 0.522 14 Y N 1.032 121.373 120.300 0.069 0.000 2.200 14 Y HA 0.034 4.581 4.550 -0.005 0.000 0.290 14 Y C 2.474 178.457 175.900 0.139 0.000 1.137 14 Y CA 2.675 60.833 58.100 0.095 0.000 1.163 14 Y CB 0.036 38.540 38.460 0.074 0.000 0.988 14 Y HN 0.403 nan 8.280 nan 0.000 0.518 15 E N 0.267 120.528 120.200 0.102 0.000 2.028 15 E HA -0.128 4.219 4.350 -0.005 0.000 0.191 15 E C -0.386 176.203 176.600 -0.017 0.000 0.988 15 E CA 1.814 58.218 56.400 0.008 0.000 0.799 15 E CB -1.634 28.121 29.700 0.091 0.000 0.755 15 E HN 0.405 nan 8.360 nan 0.000 0.447 16 P HA -0.108 nan 4.420 nan 0.000 0.217 16 P C 1.056 178.376 177.300 0.032 0.000 1.151 16 P CA 0.811 63.930 63.100 0.032 0.000 0.828 16 P CB 0.001 31.734 31.700 0.055 0.000 0.788 17 F N 0.019 119.927 119.950 -0.069 0.000 2.075 17 F HA -0.228 4.296 4.527 -0.004 0.000 0.297 17 F C 2.142 177.876 175.800 -0.111 0.000 1.113 17 F CA 1.491 59.451 58.000 -0.067 0.000 1.218 17 F CB -0.874 38.104 39.000 -0.037 0.000 0.984 17 F HN -0.094 nan 8.300 nan 0.000 0.472 18 C N 1.067 120.374 119.300 0.012 0.000 2.413 18 C HA -0.178 4.279 4.460 -0.005 0.000 0.276 18 C C 2.831 177.739 174.990 -0.137 0.000 1.248 18 C CA 1.160 60.102 59.018 -0.126 0.000 1.742 18 C CB -1.012 26.526 27.740 -0.337 0.000 2.017 18 C HN 0.420 nan 8.230 nan 0.000 0.481 19 K N 0.720 121.051 120.400 -0.114 0.000 2.057 19 K HA -0.136 4.181 4.320 -0.005 0.000 0.207 19 K C 2.006 178.539 176.600 -0.112 0.000 1.049 19 K CA 1.359 57.592 56.287 -0.090 0.000 0.931 19 K CB -0.649 31.816 32.500 -0.058 0.000 0.714 19 K HN 0.545 nan 8.250 nan 0.000 0.440 20 L N 1.592 122.723 121.223 -0.152 0.000 2.017 20 L HA -0.135 4.202 4.340 -0.005 0.000 0.208 20 L C 2.260 179.008 176.870 -0.203 0.000 1.073 20 L CA 1.417 56.151 54.840 -0.178 0.000 0.745 20 L CB -0.276 41.649 42.059 -0.223 0.000 0.894 20 L HN 0.260 nan 8.230 nan 0.000 0.432 21 I N -3.368 117.038 120.570 -0.272 0.000 3.291 21 I HA 0.247 4.414 4.170 -0.005 0.000 0.279 21 I C 1.378 177.407 176.117 -0.146 0.000 1.294 21 I CA 0.792 61.951 61.300 -0.236 0.000 1.428 21 I CB -0.289 37.530 38.000 -0.301 0.000 1.070 21 I HN 0.345 nan 8.210 nan 0.000 0.478 22 G N 1.592 110.319 108.800 -0.122 0.000 2.205 22 G HA2 -0.118 3.840 3.960 -0.005 0.000 0.180 22 G HA3 -0.118 3.840 3.960 -0.005 0.000 0.180 22 G C 0.046 174.905 174.900 -0.069 0.000 1.004 22 G CA -0.204 44.844 45.100 -0.086 0.000 0.670 22 G HN 0.359 nan 8.290 nan 0.000 0.496 23 I N 2.666 123.193 120.570 -0.073 0.000 2.471 23 I HA 0.253 4.421 4.170 -0.005 0.000 0.286 23 I C -1.606 174.485 176.117 -0.043 0.000 1.079 23 I CA -1.829 59.439 61.300 -0.054 0.000 1.398 23 I CB 0.902 38.869 38.000 -0.055 0.000 1.403 23 I HN -0.086 nan 8.210 nan 0.000 0.530 24 P HA 0.054 nan 4.420 nan 0.000 0.272 24 P C 0.101 177.398 177.300 -0.004 0.000 1.230 24 P CA -0.247 62.843 63.100 -0.016 0.000 0.788 24 P CB 0.655 32.348 31.700 -0.011 0.000 0.949 25 D N 1.016 121.417 120.400 0.002 0.000 2.123 25 D HA -0.176 4.461 4.640 -0.005 0.000 0.196 25 D C 1.097 177.417 176.300 0.033 0.000 0.992 25 D CA 1.711 55.721 54.000 0.016 0.000 0.833 25 D CB -0.487 40.322 40.800 0.015 0.000 0.954 25 D HN 0.558 nan 8.370 nan 0.000 0.455 26 D N 0.061 120.477 120.400 0.027 0.000 2.224 26 D HA -0.097 4.540 4.640 -0.005 0.000 0.205 26 D C 1.991 178.317 176.300 0.044 0.000 0.965 26 D CA 0.323 54.343 54.000 0.033 0.000 0.852 26 D CB -0.411 40.403 40.800 0.023 0.000 0.947 26 D HN 0.123 nan 8.370 nan 0.000 0.494 27 V N 0.581 120.519 119.914 0.039 0.000 2.488 27 V HA -0.108 4.009 4.120 -0.005 0.000 0.246 27 V C 2.449 178.602 176.094 0.099 0.000 1.046 27 V CA 0.874 63.205 62.300 0.051 0.000 1.053 27 V CB -0.443 31.396 31.823 0.027 0.000 0.679 27 V HN 0.203 nan 8.190 nan 0.000 0.458 28 I N 0.961 121.589 120.570 0.096 0.000 2.208 28 I HA -0.254 3.913 4.170 -0.005 0.000 0.245 28 I C 2.690 178.953 176.117 0.243 0.000 1.097 28 I CA 1.634 63.038 61.300 0.174 0.000 1.363 28 I CB -0.591 37.455 38.000 0.077 0.000 1.051 28 I HN 0.279 nan 8.210 nan 0.000 0.413 29 A N 0.465 123.372 122.820 0.145 0.000 1.933 29 A HA -0.181 4.136 4.320 -0.005 0.000 0.218 29 A C 2.287 179.938 177.584 0.112 0.000 1.175 29 A CA 1.470 53.579 52.037 0.120 0.000 0.628 29 A CB -0.299 18.749 19.000 0.080 0.000 0.814 29 A HN 0.212 nan 8.150 nan 0.000 0.444 30 K N -0.775 119.688 120.400 0.106 0.000 2.155 30 K HA -0.034 4.283 4.320 -0.005 0.000 0.203 30 K C 1.875 178.546 176.600 0.119 0.000 1.052 30 K CA 1.156 57.499 56.287 0.093 0.000 0.948 30 K CB -0.554 31.987 32.500 0.068 0.000 0.728 30 K HN 0.463 nan 8.250 nan 0.000 0.448 31 G N 0.504 109.407 108.800 0.171 0.000 2.939 31 G HA2 -0.116 3.841 3.960 -0.005 0.000 0.210 31 G HA3 -0.116 3.841 3.960 -0.005 0.000 0.210 31 G C 1.534 176.509 174.900 0.125 0.000 1.160 31 G CA -0.230 44.997 45.100 0.212 0.000 0.770 31 G HN 0.196 nan 8.290 nan 0.000 0.543 32 R N 0.475 121.022 120.500 0.079 0.000 2.105 32 R HA -0.080 4.257 4.340 -0.005 0.000 0.239 32 R C 0.886 177.093 176.300 -0.156 0.000 1.135 32 R CA 1.608 57.622 56.100 -0.144 0.000 0.967 32 R CB 0.082 30.404 30.300 0.037 0.000 0.861 32 R HN 0.141 nan 8.270 nan 0.000 0.442 33 D N -0.772 119.620 120.400 -0.013 0.000 2.340 33 D HA -0.031 4.606 4.640 -0.005 0.000 0.217 33 D C -0.392 175.932 176.300 0.041 0.000 1.081 33 D CA 0.021 54.020 54.000 -0.002 0.000 0.842 33 D CB -0.034 40.781 40.800 0.024 0.000 0.934 33 D HN 0.072 nan 8.370 nan 0.000 0.511 34 F N 2.598 122.516 119.950 -0.053 0.000 2.506 34 F HA 0.138 4.663 4.527 -0.004 0.000 0.371 34 F C 0.297 176.086 175.800 -0.019 0.000 1.078 34 F CA -0.345 57.652 58.000 -0.005 0.000 1.195 34 F CB 0.480 39.508 39.000 0.048 0.000 1.099 34 F HN -0.415 nan 8.300 nan 0.000 0.548 35 K N 8.346 128.297 120.400 -0.749 0.000 2.367 35 K HA 0.277 4.594 4.320 -0.005 0.000 0.263 35 K C -1.038 175.043 176.600 -0.866 0.000 1.000 35 K CA -0.912 55.024 56.287 -0.585 0.000 0.891 35 K CB 1.835 34.153 32.500 -0.303 0.000 1.117 35 K HN 0.641 nan 8.250 nan 0.000 0.443 36 L N 3.160 124.018 121.223 -0.609 0.000 2.380 36 L HA 0.144 4.481 4.340 -0.005 0.000 0.273 36 L C -0.568 176.223 176.870 -0.133 0.000 1.138 36 L CA -0.203 54.434 54.840 -0.339 0.000 0.832 36 L CB 0.975 43.034 42.059 -0.000 0.000 1.124 36 L HN 0.285 nan 8.230 nan 0.000 0.454 37 V N 4.674 124.558 119.914 -0.051 0.000 2.407 37 V HA 0.422 4.539 4.120 -0.005 0.000 0.278 37 V C 0.163 176.370 176.094 0.187 0.000 1.037 37 V CA -0.363 61.965 62.300 0.047 0.000 0.900 37 V CB 1.251 33.049 31.823 -0.041 0.000 0.983 37 V HN 0.911 nan 8.190 nan 0.000 0.459 38 T N 5.047 119.717 114.554 0.192 0.000 2.807 38 T HA 0.504 4.851 4.350 -0.005 0.000 0.279 38 T C -0.505 174.323 174.700 0.212 0.000 0.993 38 T CA -0.602 61.609 62.100 0.185 0.000 0.970 38 T CB 1.377 70.325 68.868 0.134 0.000 0.950 38 T HN 0.704 nan 8.240 nan 0.000 0.441 39 E N 2.373 122.652 120.200 0.131 0.000 2.176 39 E HA 0.557 4.904 4.350 -0.005 0.000 0.267 39 E C -0.798 175.751 176.600 -0.085 0.000 0.893 39 E CA -0.581 55.873 56.400 0.089 0.000 0.761 39 E CB 1.815 31.603 29.700 0.146 0.000 1.133 39 E HN 0.500 nan 8.360 nan 0.000 0.409 40 I N 2.342 122.871 120.570 -0.067 0.000 2.509 40 I HA 0.377 4.544 4.170 -0.005 0.000 0.293 40 I C -0.870 175.222 176.117 -0.041 0.000 1.020 40 I CA -1.114 60.070 61.300 -0.193 0.000 1.088 40 I CB 2.021 39.794 38.000 -0.378 0.000 1.267 40 I HN 0.180 nan 8.210 nan 0.000 0.430 41 V N 5.404 125.283 119.914 -0.058 0.000 2.409 41 V HA 0.314 4.431 4.120 -0.005 0.000 0.290 41 V C -0.333 175.624 176.094 -0.229 0.000 1.017 41 V CA -0.573 61.674 62.300 -0.088 0.000 0.841 41 V CB 1.467 33.247 31.823 -0.071 0.000 1.003 41 V HN 0.770 nan 8.190 nan 0.000 0.426 42 Q N 3.947 123.543 119.800 -0.341 0.000 2.303 42 Q HA 0.399 4.736 4.340 -0.005 0.000 0.257 42 Q C -0.507 175.240 176.000 -0.422 0.000 0.941 42 Q CA -0.368 54.987 55.803 -0.747 0.000 0.931 42 Q CB 0.982 29.169 28.738 -0.919 0.000 1.215 42 Q HN 0.717 nan 8.270 nan 0.000 0.437 43 N N 3.610 122.069 118.700 -0.402 0.000 2.898 43 N HA 0.324 5.061 4.740 -0.005 0.000 0.245 43 N C 0.104 175.496 175.510 -0.197 0.000 1.185 43 N CA 0.988 53.902 53.050 -0.227 0.000 0.879 43 N CB 0.656 39.050 38.487 -0.155 0.000 1.157 43 N HN 0.951 nan 8.380 nan 0.000 0.503 44 G N 2.791 111.490 108.800 -0.170 0.000 2.557 44 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.292 44 G HA3 -0.358 3.599 3.960 -0.005 0.000 0.292 44 G C 0.463 175.308 174.900 -0.091 0.000 1.162 44 G CA 0.507 45.551 45.100 -0.094 0.000 0.964 44 G HN 0.496 nan 8.290 nan 0.000 0.541 45 D N 1.841 122.224 120.400 -0.029 0.000 2.348 45 D HA 0.179 4.817 4.640 -0.005 0.000 0.211 45 D C 0.531 176.855 176.300 0.040 0.000 0.998 45 D CA 0.342 54.377 54.000 0.059 0.000 0.873 45 D CB 0.025 40.869 40.800 0.074 0.000 0.925 45 D HN 0.364 nan 8.370 nan 0.000 0.524 46 D N 0.053 120.391 120.400 -0.104 0.000 2.317 46 D HA 0.111 4.748 4.640 -0.005 0.000 0.252 46 D C -0.613 175.471 176.300 -0.360 0.000 1.174 46 D CA 0.080 53.987 54.000 -0.155 0.000 0.866 46 D CB 0.627 41.349 40.800 -0.129 0.000 1.127 46 D HN -0.100 nan 8.370 nan 0.000 0.467 47 F N 0.769 120.432 119.950 -0.478 0.000 2.495 47 F HA 0.249 4.774 4.527 -0.004 0.000 0.327 47 F C 0.629 176.225 175.800 -0.340 0.000 1.103 47 F CA -0.520 57.164 58.000 -0.526 0.000 0.949 47 F CB 2.148 40.506 39.000 -1.070 0.000 1.142 47 F HN -0.051 nan 8.300 nan 0.000 0.457 48 T N 3.341 117.912 114.554 0.029 0.000 2.786 48 T HA 0.170 4.517 4.350 -0.005 0.000 0.283 48 T C -1.376 173.463 174.700 0.231 0.000 0.992 48 T CA -0.494 61.670 62.100 0.106 0.000 0.954 48 T CB 0.765 69.648 68.868 0.025 0.000 0.934 48 T HN 0.458 nan 8.240 nan 0.000 0.440 49 W N 3.874 125.236 121.300 0.103 0.000 2.424 49 W HA 0.364 5.022 4.660 -0.004 0.000 0.318 49 W C -0.856 175.712 176.519 0.082 0.000 1.016 49 W CA -0.541 56.891 57.345 0.146 0.000 1.268 49 W CB 1.574 31.172 29.460 0.229 0.000 1.297 49 W HN 0.465 nan 8.180 nan 0.000 0.428 50 T N 5.279 119.900 114.554 0.111 0.000 2.758 50 T HA 0.367 4.714 4.350 -0.005 0.000 0.285 50 T C -0.293 174.385 174.700 -0.036 0.000 0.981 50 T CA -0.304 61.791 62.100 -0.009 0.000 0.965 50 T CB 1.733 70.535 68.868 -0.110 0.000 0.927 50 T HN 0.269 nan 8.240 nan 0.000 0.448 51 Q N 1.913 121.656 119.800 -0.096 0.000 2.340 51 Q HA 0.393 4.730 4.340 -0.005 0.000 0.268 51 Q C -1.358 174.429 176.000 -0.355 0.000 1.031 51 Q CA -0.757 54.953 55.803 -0.156 0.000 0.804 51 Q CB 2.238 30.893 28.738 -0.137 0.000 1.286 51 Q HN 0.677 nan 8.270 nan 0.000 0.448 52 Y N 1.827 122.029 120.300 -0.163 0.000 2.595 52 Y HA 0.275 4.822 4.550 -0.005 0.000 0.336 52 Y C -0.701 175.216 175.900 0.028 0.000 0.996 52 Y CA -0.575 57.505 58.100 -0.032 0.000 1.260 52 Y CB 0.297 38.769 38.460 0.020 0.000 1.108 52 Y HN 0.547 nan 8.280 nan 0.000 0.509 53 Y N 3.181 123.684 120.300 0.337 0.000 2.334 53 Y HA 0.372 4.919 4.550 -0.004 0.000 0.325 53 Y C -1.742 174.324 175.900 0.277 0.000 1.308 53 Y CA -2.720 55.584 58.100 0.340 0.000 1.389 53 Y CB 0.150 38.771 38.460 0.268 0.000 1.328 53 Y HN 0.397 nan 8.280 nan 0.000 0.532 54 P HA -0.007 nan 4.420 nan 0.000 0.270 54 P C -0.627 176.785 177.300 0.187 0.000 1.227 54 P CA 0.284 63.493 63.100 0.181 0.000 0.788 54 P CB 0.267 31.952 31.700 -0.023 0.000 0.926 55 N N 0.573 119.361 118.700 0.148 0.000 2.740 55 N HA -0.203 4.534 4.740 -0.005 0.000 0.248 55 N C -0.240 175.369 175.510 0.164 0.000 1.062 55 N CA 0.876 54.001 53.050 0.125 0.000 0.704 55 N CB -2.253 36.278 38.487 0.074 0.000 0.968 55 N HN 0.486 nan 8.380 nan 0.000 0.547 56 N N -1.838 116.977 118.700 0.192 0.000 2.741 56 N HA -0.275 4.463 4.740 -0.005 0.000 0.251 56 N C -0.506 175.142 175.510 0.231 0.000 1.112 56 N CA 1.083 54.252 53.050 0.197 0.000 0.750 56 N CB -1.167 37.407 38.487 0.145 0.000 1.119 56 N HN 0.750 nan 8.380 nan 0.000 0.561 57 H N 0.332 119.502 119.070 0.166 0.000 3.092 57 H HA 0.396 4.949 4.556 -0.005 0.000 0.263 57 H C -0.348 175.106 175.328 0.210 0.000 1.611 57 H CA -0.139 56.008 56.048 0.166 0.000 1.457 57 H CB -0.151 29.702 29.762 0.151 0.000 1.731 57 H HN -0.077 nan 8.280 nan 0.000 0.532 58 V N 5.489 125.358 119.914 -0.074 0.000 2.488 58 V HA 0.131 4.249 4.120 -0.005 0.000 0.277 58 V C 0.034 175.983 176.094 -0.242 0.000 1.046 58 V CA -0.486 61.706 62.300 -0.179 0.000 0.986 58 V CB 1.215 32.924 31.823 -0.190 0.000 0.989 58 V HN 0.400 nan 8.190 nan 0.000 0.475 59 V N 4.233 124.062 119.914 -0.142 0.000 2.407 59 V HA 0.371 4.489 4.120 -0.005 0.000 0.291 59 V C 0.136 176.240 176.094 0.017 0.000 1.018 59 V CA -0.332 61.944 62.300 -0.041 0.000 0.842 59 V CB 1.993 33.902 31.823 0.143 0.000 0.996 59 V HN 0.945 nan 8.190 nan 0.000 0.426 60 T N 4.612 119.175 114.554 0.015 0.000 2.749 60 T HA 0.387 4.734 4.350 -0.005 0.000 0.287 60 T C -0.142 174.626 174.700 0.113 0.000 0.970 60 T CA -0.304 61.834 62.100 0.063 0.000 0.980 60 T CB 0.447 69.330 68.868 0.024 0.000 0.924 60 T HN 0.648 nan 8.240 nan 0.000 0.456 61 N N 2.677 121.498 118.700 0.202 0.000 2.408 61 N HA 0.327 5.065 4.740 -0.005 0.000 0.280 61 N C -0.554 175.119 175.510 0.273 0.000 1.002 61 N CA -0.614 52.563 53.050 0.212 0.000 0.907 61 N CB 1.119 39.729 38.487 0.206 0.000 1.161 61 N HN 0.343 nan 8.380 nan 0.000 0.488 62 K N 2.763 123.280 120.400 0.195 0.000 2.274 62 K HA 0.471 4.788 4.320 -0.005 0.000 0.262 62 K C -1.313 175.417 176.600 0.216 0.000 0.961 62 K CA -0.640 55.735 56.287 0.147 0.000 0.833 62 K CB 1.236 33.778 32.500 0.069 0.000 1.102 62 K HN 0.495 nan 8.250 nan 0.000 0.436 63 F N 0.400 120.399 119.950 0.082 0.000 2.654 63 F HA 0.592 5.117 4.527 -0.004 0.000 0.308 63 F C -1.239 174.622 175.800 0.102 0.000 1.108 63 F CA -1.329 56.698 58.000 0.044 0.000 0.957 63 F CB 0.853 39.836 39.000 -0.028 0.000 1.309 63 F HN 0.222 nan 8.300 nan 0.000 0.446 64 I N 2.974 123.676 120.570 0.220 0.000 2.378 64 I HA 0.372 4.539 4.170 -0.005 0.000 0.291 64 I C -0.389 175.879 176.117 0.252 0.000 0.992 64 I CA -1.499 59.895 61.300 0.158 0.000 1.154 64 I CB 1.802 39.855 38.000 0.088 0.000 1.315 64 I HN 0.491 nan 8.210 nan 0.000 0.448 65 V N 6.332 126.401 119.914 0.259 0.000 2.539 65 V HA 0.032 4.149 4.120 -0.005 0.000 0.300 65 V C 1.358 177.531 176.094 0.132 0.000 1.019 65 V CA 1.593 64.024 62.300 0.217 0.000 1.160 65 V CB -0.149 31.798 31.823 0.207 0.000 0.901 65 V HN 1.204 nan 8.190 nan 0.000 0.481 66 G N 4.136 112.996 108.800 0.099 0.000 2.143 66 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.249 66 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.249 66 G C -0.098 174.836 174.900 0.057 0.000 0.981 66 G CA 0.357 45.495 45.100 0.064 0.000 0.665 66 G HN 0.691 nan 8.290 nan 0.000 0.528 67 K N 0.214 120.655 120.400 0.069 0.000 2.422 67 K HA 0.553 4.870 4.320 -0.005 0.000 0.251 67 K C -0.099 176.530 176.600 0.049 0.000 0.933 67 K CA -0.812 55.507 56.287 0.054 0.000 0.798 67 K CB 1.939 34.472 32.500 0.055 0.000 1.238 67 K HN 0.245 nan 8.250 nan 0.000 0.428 68 E N 1.530 121.748 120.200 0.030 0.000 2.585 68 E HA 0.032 4.380 4.350 -0.005 0.000 0.252 68 E C -0.815 175.794 176.600 0.014 0.000 0.981 68 E CA 0.546 56.955 56.400 0.016 0.000 0.943 68 E CB 0.342 30.048 29.700 0.010 0.000 0.923 68 E HN 0.461 nan 8.360 nan 0.000 0.486 69 S N 3.714 119.413 115.700 -0.002 0.000 2.568 69 S HA 0.263 4.730 4.470 -0.005 0.000 0.293 69 S C -1.131 173.423 174.600 -0.077 0.000 1.089 69 S CA -1.031 57.170 58.200 0.002 0.000 0.945 69 S CB 1.447 64.698 63.200 0.086 0.000 1.077 69 S HN 0.478 nan 8.310 nan 0.000 0.485 70 D N 1.715 122.074 120.400 -0.068 0.000 2.308 70 D HA 0.394 5.031 4.640 -0.005 0.000 0.251 70 D C -0.543 175.639 176.300 -0.197 0.000 1.127 70 D CA 0.245 54.167 54.000 -0.131 0.000 0.876 70 D CB 0.890 41.649 40.800 -0.067 0.000 1.176 70 D HN 0.264 nan 8.370 nan 0.000 0.446 71 M N 1.262 120.610 119.600 -0.420 0.000 2.602 71 M HA 0.249 4.726 4.480 -0.005 0.000 0.312 71 M C -0.313 175.780 176.300 -0.345 0.000 1.181 71 M CA -0.490 54.501 55.300 -0.515 0.000 0.910 71 M CB 2.922 34.868 32.600 -1.090 0.000 1.723 71 M HN 0.150 nan 8.290 nan 0.000 0.459 72 E N 0.708 120.844 120.200 -0.107 0.000 2.248 72 E HA 0.512 4.859 4.350 -0.005 0.000 0.267 72 E C -1.170 175.519 176.600 0.148 0.000 0.877 72 E CA -0.535 55.894 56.400 0.049 0.000 0.759 72 E CB 1.641 31.369 29.700 0.047 0.000 1.182 72 E HN 0.754 nan 8.360 nan 0.000 0.418 73 T N -0.656 114.013 114.554 0.191 0.000 2.897 73 T HA 0.220 4.568 4.350 -0.005 0.000 0.278 73 T C 1.395 176.137 174.700 0.070 0.000 0.981 73 T CA -0.604 61.584 62.100 0.147 0.000 0.973 73 T CB 1.164 70.094 68.868 0.103 0.000 1.092 73 T HN 0.201 nan 8.240 nan 0.000 0.543 74 V N 0.969 120.853 119.914 -0.050 0.000 2.407 74 V HA 0.055 4.172 4.120 -0.005 0.000 0.248 74 V C 2.747 178.804 176.094 -0.062 0.000 1.055 74 V CA 2.009 64.177 62.300 -0.221 0.000 1.049 74 V CB -1.446 30.031 31.823 -0.576 0.000 0.662 74 V HN 1.093 nan 8.190 nan 0.000 0.455 75 G N -0.880 107.879 108.800 -0.069 0.000 3.026 75 G HA2 0.351 4.308 3.960 -0.005 0.000 0.208 75 G HA3 0.351 4.308 3.960 -0.005 0.000 0.208 75 G C 1.227 176.118 174.900 -0.015 0.000 1.169 75 G CA 0.561 45.618 45.100 -0.072 0.000 0.788 75 G HN 1.031 nan 8.290 nan 0.000 0.533 76 G N -0.154 108.683 108.800 0.061 0.000 2.143 76 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.249 76 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.249 76 G C 0.408 175.347 174.900 0.064 0.000 0.981 76 G CA -0.017 45.134 45.100 0.085 0.000 0.665 76 G HN 0.440 nan 8.290 nan 0.000 0.528 77 K N 0.774 121.212 120.400 0.063 0.000 2.322 77 K HA 0.342 4.659 4.320 -0.005 0.000 0.283 77 K C 0.441 177.138 176.600 0.161 0.000 1.042 77 K CA 0.004 56.337 56.287 0.077 0.000 0.958 77 K CB 1.134 33.653 32.500 0.032 0.000 0.984 77 K HN 0.313 nan 8.250 nan 0.000 0.473 78 K N 2.923 123.404 120.400 0.136 0.000 2.138 78 K HA 0.465 4.782 4.320 -0.005 0.000 0.263 78 K C -0.356 176.374 176.600 0.218 0.000 0.965 78 K CA -0.583 55.780 56.287 0.126 0.000 0.868 78 K CB 0.853 33.381 32.500 0.046 0.000 1.083 78 K HN 0.468 nan 8.250 nan 0.000 0.443 79 F N -1.151 118.770 119.950 -0.048 0.000 2.831 79 F HA 0.529 5.053 4.527 -0.005 0.000 0.318 79 F C -1.681 174.084 175.800 -0.059 0.000 1.174 79 F CA -1.346 56.608 58.000 -0.076 0.000 0.918 79 F CB 1.107 40.027 39.000 -0.133 0.000 1.364 79 F HN 0.134 nan 8.300 nan 0.000 0.475 80 K N 0.571 120.949 120.400 -0.036 0.000 2.316 80 K HA 0.778 5.095 4.320 -0.005 0.000 0.251 80 K C -0.754 175.832 176.600 -0.022 0.000 0.934 80 K CA -0.960 55.258 56.287 -0.114 0.000 0.802 80 K CB 2.183 34.664 32.500 -0.033 0.000 1.171 80 K HN 1.096 nan 8.250 nan 0.000 0.426 81 G N 1.722 110.472 108.800 -0.083 0.000 2.692 81 G HA2 0.608 4.565 3.960 -0.005 0.000 0.291 81 G HA3 0.608 4.565 3.960 -0.005 0.000 0.291 81 G C -1.403 173.485 174.900 -0.020 0.000 1.423 81 G CA -0.726 44.382 45.100 0.013 0.000 0.843 81 G HN 0.447 nan 8.290 nan 0.000 0.486 82 I N 0.829 121.404 120.570 0.009 0.000 2.389 82 I HA 0.381 4.549 4.170 -0.005 0.000 0.288 82 I C -0.421 175.669 176.117 -0.044 0.000 0.999 82 I CA -1.011 60.286 61.300 -0.005 0.000 1.129 82 I CB 2.107 40.118 38.000 0.019 0.000 1.288 82 I HN 0.093 nan 8.210 nan 0.000 0.444 83 V N 5.059 124.923 119.914 -0.083 0.000 2.394 83 V HA 0.375 4.492 4.120 -0.005 0.000 0.282 83 V C 0.425 176.489 176.094 -0.050 0.000 1.031 83 V CA -0.525 61.681 62.300 -0.156 0.000 0.881 83 V CB 1.463 33.036 31.823 -0.418 0.000 0.982 83 V HN 0.878 nan 8.190 nan 0.000 0.451 84 S N 5.594 121.261 115.700 -0.055 0.000 2.646 84 S HA 0.724 5.191 4.470 -0.005 0.000 0.276 84 S C -0.437 174.156 174.600 -0.012 0.000 1.222 84 S CA -0.756 57.437 58.200 -0.013 0.000 1.014 84 S CB 1.560 64.753 63.200 -0.011 0.000 0.991 84 S HN 0.508 nan 8.310 nan 0.000 0.533 85 M N 2.066 121.684 119.600 0.030 0.000 2.085 85 M HA 0.438 4.915 4.480 -0.005 0.000 0.309 85 M C -1.326 175.011 176.300 0.060 0.000 0.947 85 M CA -0.234 55.100 55.300 0.057 0.000 0.918 85 M CB 0.959 33.624 32.600 0.107 0.000 1.504 85 M HN 0.931 nan 8.290 nan 0.000 0.420 86 E N 1.933 122.166 120.200 0.055 0.000 2.325 86 E HA 0.511 4.858 4.350 -0.005 0.000 0.248 86 E C 0.403 177.037 176.600 0.057 0.000 0.912 86 E CA -0.377 56.052 56.400 0.047 0.000 0.782 86 E CB 1.257 30.972 29.700 0.024 0.000 1.264 86 E HN 0.965 nan 8.360 nan 0.000 0.417 87 G N 2.167 111.007 108.800 0.067 0.000 2.295 87 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.287 87 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.287 87 G C 0.897 175.850 174.900 0.089 0.000 1.055 87 G CA 0.486 45.626 45.100 0.066 0.000 0.922 87 G HN 1.156 nan 8.290 nan 0.000 0.503 88 G N -1.467 107.415 108.800 0.138 0.000 2.184 88 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.264 88 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.264 88 G C 0.374 175.434 174.900 0.268 0.000 0.975 88 G CA 1.157 46.385 45.100 0.213 0.000 0.642 88 G HN 1.051 nan 8.290 nan 0.000 0.536 89 K N 0.056 120.557 120.400 0.168 0.000 2.213 89 K HA 0.577 4.894 4.320 -0.005 0.000 0.270 89 K C -0.476 176.170 176.600 0.077 0.000 1.002 89 K CA -0.959 55.409 56.287 0.135 0.000 0.868 89 K CB 1.440 33.975 32.500 0.057 0.000 1.093 89 K HN 0.001 nan 8.250 nan 0.000 0.454 90 L N 2.845 124.090 121.223 0.036 0.000 2.265 90 L HA 0.292 4.630 4.340 -0.005 0.000 0.288 90 L C -0.156 176.622 176.870 -0.152 0.000 1.058 90 L CA 0.289 55.057 54.840 -0.120 0.000 0.809 90 L CB 1.222 43.111 42.059 -0.284 0.000 1.179 90 L HN 0.587 nan 8.230 nan 0.000 0.429 91 T N 5.011 119.472 114.554 -0.156 0.000 2.848 91 T HA 0.537 4.885 4.350 -0.005 0.000 0.285 91 T C -0.569 174.018 174.700 -0.188 0.000 0.995 91 T CA -0.414 61.588 62.100 -0.164 0.000 0.970 91 T CB 1.834 70.636 68.868 -0.111 0.000 0.976 91 T HN 0.253 nan 8.240 nan 0.000 0.441 92 I N 2.541 122.986 120.570 -0.209 0.000 2.474 92 I HA 0.619 4.786 4.170 -0.005 0.000 0.294 92 I C -0.623 175.397 176.117 -0.161 0.000 1.005 92 I CA -0.407 60.806 61.300 -0.144 0.000 1.113 92 I CB 1.877 39.818 38.000 -0.100 0.000 1.289 92 I HN 0.602 nan 8.210 nan 0.000 0.436 93 S N 7.997 123.656 115.700 -0.068 0.000 2.775 93 S HA 0.639 5.106 4.470 -0.005 0.000 0.277 93 S C -0.903 173.726 174.600 0.048 0.000 1.156 93 S CA -0.529 57.605 58.200 -0.109 0.000 1.081 93 S CB 0.329 63.478 63.200 -0.085 0.000 1.054 93 S HN 0.425 nan 8.310 nan 0.000 0.482 94 F N 2.388 122.360 119.950 0.036 0.000 2.631 94 F HA 0.875 5.399 4.527 -0.005 0.000 0.328 94 F C -2.927 172.892 175.800 0.032 0.000 1.067 94 F CA -3.017 55.007 58.000 0.040 0.000 0.969 94 F CB -0.539 38.492 39.000 0.053 0.000 1.332 94 F HN 0.213 nan 8.300 nan 0.000 0.490 95 P HA 0.094 nan 4.420 nan 0.000 0.262 95 P C -0.652 176.757 177.300 0.181 0.000 1.182 95 P CA 0.692 63.894 63.100 0.169 0.000 0.761 95 P CB 0.375 32.160 31.700 0.140 0.000 0.795 96 K N -0.757 119.679 120.400 0.060 0.000 3.553 96 K HA -0.248 4.069 4.320 -0.005 0.000 0.303 96 K C -0.217 176.400 176.600 0.027 0.000 1.327 96 K CA 1.088 57.399 56.287 0.040 0.000 0.983 96 K CB -1.793 30.746 32.500 0.067 0.000 1.275 96 K HN 0.581 nan 8.250 nan 0.000 0.453 97 Y N 0.524 120.639 120.300 -0.309 0.000 2.442 97 Y HA 0.342 4.889 4.550 -0.005 0.000 0.330 97 Y C -1.362 174.201 175.900 -0.562 0.000 1.100 97 Y CA -0.700 57.107 58.100 -0.488 0.000 1.034 97 Y CB 1.829 39.853 38.460 -0.726 0.000 1.285 97 Y HN 0.047 nan 8.280 nan 0.000 0.440 98 Q N 4.949 124.197 119.800 -0.922 0.000 2.397 98 Q HA 0.405 4.743 4.340 -0.005 0.000 0.275 98 Q C -1.967 173.463 176.000 -0.950 0.000 1.090 98 Q CA -0.918 54.417 55.803 -0.781 0.000 0.809 98 Q CB 2.770 31.273 28.738 -0.392 0.000 1.362 98 Q HN 0.861 nan 8.270 nan 0.000 0.431 99 Q N 1.500 120.899 119.800 -0.667 0.000 2.305 99 Q HA 0.482 4.819 4.340 -0.005 0.000 0.271 99 Q C -1.657 174.180 176.000 -0.271 0.000 1.046 99 Q CA -0.350 55.196 55.803 -0.429 0.000 0.798 99 Q CB 2.333 30.878 28.738 -0.321 0.000 1.286 99 Q HN 0.590 nan 8.270 nan 0.000 0.435 100 T N 2.544 116.982 114.554 -0.193 0.000 2.823 100 T HA 0.599 4.946 4.350 -0.005 0.000 0.279 100 T C -0.673 173.978 174.700 -0.081 0.000 0.998 100 T CA -0.505 61.519 62.100 -0.128 0.000 0.994 100 T CB 1.406 70.220 68.868 -0.090 0.000 0.960 100 T HN 0.667 nan 8.240 nan 0.000 0.448 101 T N 0.520 115.053 114.554 -0.035 0.000 2.886 101 T HA 0.784 5.131 4.350 -0.005 0.000 0.292 101 T C -0.982 173.843 174.700 0.208 0.000 1.012 101 T CA -0.892 61.254 62.100 0.076 0.000 0.982 101 T CB 1.876 70.825 68.868 0.134 0.000 1.018 101 T HN 0.810 nan 8.240 nan 0.000 0.451 102 E N 2.427 122.724 120.200 0.161 0.000 2.445 102 E HA 0.596 4.943 4.350 -0.005 0.000 0.279 102 E C -1.364 175.153 176.600 -0.138 0.000 1.018 102 E CA -1.293 55.164 56.400 0.096 0.000 0.816 102 E CB 1.297 31.022 29.700 0.043 0.000 1.356 102 E HN 0.431 nan 8.360 nan 0.000 0.462 103 I N 1.686 122.058 120.570 -0.330 0.000 2.331 103 I HA 0.387 4.554 4.170 -0.005 0.000 0.292 103 I C -0.388 175.642 176.117 -0.145 0.000 0.998 103 I CA -0.434 60.679 61.300 -0.311 0.000 1.267 103 I CB 0.783 38.543 38.000 -0.399 0.000 1.386 103 I HN 0.569 nan 8.210 nan 0.000 0.476 104 S N 4.099 119.746 115.700 -0.089 0.000 2.736 104 S HA 0.582 5.049 4.470 -0.005 0.000 0.285 104 S C 0.402 174.993 174.600 -0.015 0.000 1.163 104 S CA 0.124 58.298 58.200 -0.043 0.000 1.025 104 S CB 0.981 64.159 63.200 -0.036 0.000 1.030 104 S HN 1.152 nan 8.310 nan 0.000 0.486 105 G N 2.948 111.745 108.800 -0.004 0.000 2.273 105 G HA2 -0.003 3.954 3.960 -0.005 0.000 0.280 105 G HA3 -0.003 3.954 3.960 -0.005 0.000 0.280 105 G C 1.282 176.201 174.900 0.032 0.000 1.047 105 G CA 0.772 45.879 45.100 0.011 0.000 0.869 105 G HN 2.261 nan 8.290 nan 0.000 0.502 106 G N -1.757 107.070 108.800 0.044 0.000 2.162 106 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.260 106 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.260 106 G C 0.282 175.314 174.900 0.220 0.000 0.976 106 G CA 1.294 46.455 45.100 0.101 0.000 0.655 106 G HN 1.058 nan 8.290 nan 0.000 0.533 107 K N -0.641 119.841 120.400 0.136 0.000 2.259 107 K HA 0.672 4.989 4.320 -0.005 0.000 0.249 107 K C -0.419 176.103 176.600 -0.131 0.000 0.942 107 K CA -1.142 55.230 56.287 0.142 0.000 0.816 107 K CB 2.181 34.727 32.500 0.077 0.000 1.155 107 K HN 0.106 nan 8.250 nan 0.000 0.428 108 L N 3.260 124.243 121.223 -0.401 0.000 2.315 108 L HA 0.219 4.556 4.340 -0.005 0.000 0.283 108 L C -1.205 175.529 176.870 -0.226 0.000 1.089 108 L CA -0.085 54.397 54.840 -0.597 0.000 0.833 108 L CB 0.779 42.140 42.059 -1.163 0.000 1.170 108 L HN 0.283 nan 8.230 nan 0.000 0.442 109 V N 5.206 125.037 119.914 -0.139 0.000 2.357 109 V HA 0.434 4.551 4.120 -0.005 0.000 0.284 109 V C -0.303 175.773 176.094 -0.030 0.000 1.018 109 V CA -0.662 61.601 62.300 -0.063 0.000 0.841 109 V CB 1.330 33.124 31.823 -0.048 0.000 0.991 109 V HN 0.728 nan 8.190 nan 0.000 0.437 110 E N 2.682 122.868 120.200 -0.022 0.000 2.129 110 E HA 0.528 4.875 4.350 -0.005 0.000 0.268 110 E C -0.793 175.771 176.600 -0.059 0.000 0.900 110 E CA -0.494 55.894 56.400 -0.020 0.000 0.755 110 E CB 1.857 31.567 29.700 0.016 0.000 1.117 110 E HN 0.624 nan 8.360 nan 0.000 0.410 111 T N 2.066 116.570 114.554 -0.083 0.000 2.809 111 T HA 0.336 4.684 4.350 -0.005 0.000 0.296 111 T C -0.396 174.209 174.700 -0.159 0.000 1.015 111 T CA -0.664 61.371 62.100 -0.108 0.000 0.954 111 T CB 1.005 69.824 68.868 -0.082 0.000 0.950 111 T HN 0.198 nan 8.240 nan 0.000 0.450 112 S N 2.566 118.146 115.700 -0.200 0.000 2.475 112 S HA 0.683 5.150 4.470 -0.005 0.000 0.298 112 S C -0.055 174.521 174.600 -0.040 0.000 1.119 112 S CA -0.825 57.248 58.200 -0.212 0.000 1.085 112 S CB 1.354 64.414 63.200 -0.233 0.000 1.028 112 S HN 0.652 nan 8.310 nan 0.000 0.489 113 T N 2.367 116.900 114.554 -0.035 0.000 2.840 113 T HA 0.707 5.054 4.350 -0.005 0.000 0.287 113 T C -0.540 174.212 174.700 0.086 0.000 0.991 113 T CA -0.493 61.654 62.100 0.078 0.000 0.964 113 T CB 1.407 70.241 68.868 -0.056 0.000 0.954 113 T HN 0.717 nan 8.240 nan 0.000 0.438 114 A N 2.572 125.490 122.820 0.163 0.000 2.365 114 A HA 0.866 5.183 4.320 -0.005 0.000 0.318 114 A C -0.144 177.394 177.584 -0.077 0.000 1.091 114 A CA -0.750 51.294 52.037 0.011 0.000 0.763 114 A CB 1.348 20.214 19.000 -0.223 0.000 1.248 114 A HN 0.673 nan 8.150 nan 0.000 0.442 115 S N -0.195 115.471 115.700 -0.057 0.000 2.593 115 S HA 0.909 5.376 4.470 -0.005 0.000 0.297 115 S C 0.363 174.920 174.600 -0.072 0.000 1.112 115 S CA 0.046 58.211 58.200 -0.059 0.000 1.043 115 S CB 1.819 65.000 63.200 -0.032 0.000 1.054 115 S HN 1.533 nan 8.310 nan 0.000 0.516 116 G N -0.026 108.733 108.800 -0.070 0.000 2.650 116 G HA2 0.575 4.532 3.960 -0.005 0.000 0.310 116 G HA3 0.575 4.532 3.960 -0.005 0.000 0.310 116 G C 0.307 175.176 174.900 -0.051 0.000 1.270 116 G CA -0.038 45.022 45.100 -0.067 0.000 0.810 116 G HN 0.717 nan 8.290 nan 0.000 0.493 117 A N -0.928 121.863 122.820 -0.049 0.000 2.014 117 A HA 0.112 4.429 4.320 -0.005 0.000 0.218 117 A C 1.878 179.440 177.584 -0.037 0.000 1.163 117 A CA 1.714 53.727 52.037 -0.039 0.000 0.652 117 A CB -0.350 18.629 19.000 -0.036 0.000 0.808 117 A HN 0.527 nan 8.150 nan 0.000 0.449 118 Q N -0.738 119.034 119.800 -0.046 0.000 2.415 118 Q HA 0.368 4.705 4.340 -0.005 0.000 0.206 118 Q C 0.987 176.965 176.000 -0.037 0.000 0.946 118 Q CA 0.226 56.005 55.803 -0.041 0.000 0.951 118 Q CB 0.038 28.747 28.738 -0.048 0.000 1.026 118 Q HN 0.773 nan 8.270 nan 0.000 0.510 119 G N 0.941 109.719 108.800 -0.038 0.000 2.464 119 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.216 119 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.216 119 G C -0.258 174.618 174.900 -0.040 0.000 1.186 119 G CA -0.401 44.680 45.100 -0.032 0.000 1.010 119 G HN 0.338 nan 8.290 nan 0.000 0.585 120 T N -1.940 112.597 114.554 -0.029 0.000 2.887 120 T HA 0.963 5.310 4.350 -0.005 0.000 0.288 120 T C -0.143 174.554 174.700 -0.007 0.000 1.021 120 T CA 0.730 62.813 62.100 -0.028 0.000 1.000 120 T CB 1.857 70.715 68.868 -0.016 0.000 1.034 120 T HN 2.409 nan 8.240 nan 0.000 0.467 121 A N 1.929 124.756 122.820 0.012 0.000 2.401 121 A HA 0.790 5.107 4.320 -0.005 0.000 0.310 121 A C -0.860 176.878 177.584 0.257 0.000 1.075 121 A CA -0.817 51.279 52.037 0.098 0.000 0.746 121 A CB 1.843 20.873 19.000 0.051 0.000 1.277 121 A HN 0.917 nan 8.150 nan 0.000 0.425 122 V N 2.367 122.414 119.914 0.221 0.000 2.495 122 V HA 0.591 4.708 4.120 -0.005 0.000 0.298 122 V C -0.931 175.223 176.094 0.100 0.000 1.031 122 V CA -0.559 61.836 62.300 0.159 0.000 0.871 122 V CB 1.402 33.259 31.823 0.056 0.000 0.988 122 V HN 0.840 nan 8.190 nan 0.000 0.432 123 L N 6.571 127.733 121.223 -0.101 0.000 2.385 123 L HA 0.776 5.113 4.340 -0.005 0.000 0.273 123 L C -0.769 176.000 176.870 -0.167 0.000 0.990 123 L CA -0.375 54.332 54.840 -0.221 0.000 0.821 123 L CB 2.031 43.698 42.059 -0.653 0.000 1.279 123 L HN 0.406 nan 8.230 nan 0.000 0.412 124 V N 5.647 125.515 119.914 -0.076 0.000 2.350 124 V HA 0.572 4.689 4.120 -0.005 0.000 0.285 124 V C -0.034 176.041 176.094 -0.030 0.000 1.014 124 V CA -0.605 61.663 62.300 -0.053 0.000 0.831 124 V CB 1.263 33.070 31.823 -0.027 0.000 1.000 124 V HN 0.810 nan 8.190 nan 0.000 0.433 125 R N 2.848 123.330 120.500 -0.031 0.000 2.338 125 R HA 0.670 5.007 4.340 -0.005 0.000 0.317 125 R C -0.680 175.616 176.300 -0.008 0.000 0.968 125 R CA -0.194 55.902 56.100 -0.006 0.000 0.849 125 R CB 1.446 31.755 30.300 0.014 0.000 1.128 125 R HN 0.737 nan 8.270 nan 0.000 0.448 126 T N 2.227 116.780 114.554 -0.003 0.000 2.807 126 T HA 0.406 4.753 4.350 -0.005 0.000 0.279 126 T C -0.892 173.821 174.700 0.021 0.000 0.993 126 T CA -0.536 61.564 62.100 -0.001 0.000 0.970 126 T CB 1.717 70.586 68.868 0.003 0.000 0.950 126 T HN 0.483 nan 8.240 nan 0.000 0.441 127 S N 2.428 118.152 115.700 0.040 0.000 2.513 127 S HA 0.560 5.027 4.470 -0.005 0.000 0.299 127 S C -0.375 174.388 174.600 0.273 0.000 1.087 127 S CA -1.175 57.104 58.200 0.131 0.000 1.012 127 S CB 1.437 64.731 63.200 0.156 0.000 1.044 127 S HN 0.778 nan 8.310 nan 0.000 0.485 128 K N 1.037 121.591 120.400 0.255 0.000 2.118 128 K HA 0.554 4.871 4.320 -0.005 0.000 0.254 128 K C -0.644 176.057 176.600 0.167 0.000 0.961 128 K CA -0.971 55.462 56.287 0.242 0.000 0.876 128 K CB 1.326 33.879 32.500 0.088 0.000 1.077 128 K HN 0.331 nan 8.250 nan 0.000 0.440 129 K N 0.977 121.318 120.400 -0.097 0.000 2.258 129 K HA 0.166 4.483 4.320 -0.005 0.000 0.264 129 K C -0.586 175.840 176.600 -0.291 0.000 1.007 129 K CA -0.486 55.490 56.287 -0.518 0.000 0.941 129 K CB 1.073 33.158 32.500 -0.691 0.000 0.966 129 K HN 0.555 nan 8.250 nan 0.000 0.480 130 V N 3.957 123.676 119.914 -0.325 0.000 3.007 130 V HA 0.732 4.850 4.120 -0.005 0.000 0.311 130 V C -1.552 174.413 176.094 -0.215 0.000 1.120 130 V CA -0.838 61.337 62.300 -0.209 0.000 0.980 130 V CB 1.747 33.479 31.823 -0.152 0.000 1.033 130 V HN 0.696 nan 8.190 nan 0.000 0.429 131 L N 0.000 121.129 121.223 -0.156 0.000 2.949 131 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 131 L CA 0.000 54.760 54.840 -0.133 0.000 0.813 131 L CB 0.000 41.979 42.059 -0.133 0.000 0.961 131 L HN 0.000 nan 8.230 nan 0.000 0.502