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 2mef_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQMN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.567 176.600 -0.055 0.000 0.988 1 K CA 0.000 56.221 56.287 -0.109 0.000 0.838 1 K CB 0.000 32.347 32.500 -0.256 0.000 1.064 2 V N 5.065 124.942 119.914 -0.061 0.000 2.311 2 V HA 0.402 4.525 4.120 0.004 0.000 0.275 2 V C -0.275 175.833 176.094 0.023 0.000 1.022 2 V CA -0.566 61.760 62.300 0.044 0.000 0.830 2 V CB 0.191 32.037 31.823 0.039 0.000 1.012 2 V HN 0.552 nan 8.190 nan 0.000 0.452 3 F N 2.589 122.550 119.950 0.019 0.000 2.459 3 F HA 0.268 4.797 4.527 0.004 0.000 0.346 3 F C 1.143 176.923 175.800 -0.033 0.000 1.128 3 F CA 0.068 58.044 58.000 -0.039 0.000 1.268 3 F CB 0.616 39.543 39.000 -0.122 0.000 1.161 3 F HN 0.463 nan 8.300 nan 0.000 0.583 4 E N 1.712 121.987 120.200 0.126 0.000 2.283 4 E HA 0.196 4.549 4.350 0.004 0.000 0.271 4 E C 0.954 177.523 176.600 -0.053 0.000 1.031 4 E CA -0.621 55.813 56.400 0.057 0.000 0.868 4 E CB 1.301 31.018 29.700 0.029 0.000 1.094 4 E HN 0.541 nan 8.360 nan 0.000 0.401 5 R N 1.553 121.996 120.500 -0.095 0.000 2.154 5 R HA -0.256 4.086 4.340 0.004 0.000 0.236 5 R C 1.780 177.975 176.300 -0.176 0.000 1.121 5 R CA 2.533 58.493 56.100 -0.233 0.000 0.915 5 R CB -0.555 29.739 30.300 -0.011 0.000 0.856 5 R HN 0.685 nan 8.270 nan 0.000 0.431 6 c N 0.489 119.050 118.600 -0.064 0.000 2.419 6 c HA -0.031 4.542 4.570 0.004 0.000 0.281 6 c C 2.534 176.605 174.090 -0.032 0.000 1.336 6 c CA 0.670 56.975 56.329 -0.039 0.000 1.770 6 c CB -0.933 41.571 42.510 -0.011 0.000 1.929 6 c HN 0.657 nan 8.230 nan 0.000 0.509 7 E N 0.723 120.920 120.200 -0.005 0.000 2.051 7 E HA -0.232 4.121 4.350 0.004 0.000 0.192 7 E C 2.074 178.707 176.600 0.054 0.000 0.991 7 E CA 1.125 57.561 56.400 0.060 0.000 0.799 7 E CB -0.190 29.584 29.700 0.123 0.000 0.748 7 E HN 0.511 nan 8.360 nan 0.000 0.449 8 L N 0.970 122.167 121.223 -0.045 0.000 2.046 8 L HA -0.088 4.255 4.340 0.004 0.000 0.208 8 L C 2.290 179.009 176.870 -0.252 0.000 1.077 8 L CA 2.159 56.790 54.840 -0.349 0.000 0.747 8 L CB -0.743 40.928 42.059 -0.648 0.000 0.896 8 L HN 0.173 nan 8.230 nan 0.000 0.432 9 A N -0.319 122.399 122.820 -0.169 0.000 1.883 9 A HA -0.244 4.079 4.320 0.004 0.000 0.217 9 A C 2.442 179.991 177.584 -0.058 0.000 1.186 9 A CA 1.981 53.965 52.037 -0.087 0.000 0.624 9 A CB -0.584 18.392 19.000 -0.039 0.000 0.822 9 A HN 0.510 nan 8.150 nan 0.000 0.444 10 R N -1.148 119.326 120.500 -0.043 0.000 2.092 10 R HA -0.074 4.269 4.340 0.004 0.000 0.231 10 R C 2.249 178.528 176.300 -0.034 0.000 1.119 10 R CA 1.694 57.780 56.100 -0.023 0.000 0.970 10 R CB -0.636 29.660 30.300 -0.006 0.000 0.864 10 R HN 0.551 nan 8.270 nan 0.000 0.440 11 T N 1.605 116.130 114.554 -0.049 0.000 2.777 11 T HA -0.062 4.291 4.350 0.004 0.000 0.266 11 T C 1.877 176.516 174.700 -0.103 0.000 1.040 11 T CA 0.947 63.013 62.100 -0.057 0.000 1.141 11 T CB -0.092 68.747 68.868 -0.048 0.000 0.868 11 T HN 0.129 nan 8.240 nan 0.000 0.444 12 L N 0.575 121.713 121.223 -0.143 0.000 2.093 12 L HA -0.065 4.277 4.340 0.004 0.000 0.208 12 L C 2.691 179.489 176.870 -0.120 0.000 1.085 12 L CA 1.275 56.018 54.840 -0.161 0.000 0.755 12 L CB -0.444 41.516 42.059 -0.164 0.000 0.904 12 L HN 0.216 nan 8.230 nan 0.000 0.435 13 K N 0.464 120.824 120.400 -0.067 0.000 2.057 13 K HA -0.222 4.101 4.320 0.004 0.000 0.207 13 K C 2.320 178.898 176.600 -0.037 0.000 1.049 13 K CA 1.290 57.557 56.287 -0.033 0.000 0.931 13 K CB -0.006 32.489 32.500 -0.008 0.000 0.714 13 K HN 0.073 nan 8.250 nan 0.000 0.440 14 R N 0.410 120.885 120.500 -0.041 0.000 2.148 14 R HA -0.025 4.318 4.340 0.004 0.000 0.227 14 R C 1.575 177.846 176.300 -0.049 0.000 1.103 14 R CA 0.933 57.014 56.100 -0.033 0.000 0.983 14 R CB -0.008 30.277 30.300 -0.025 0.000 0.874 14 R HN 0.219 nan 8.270 nan 0.000 0.451 15 L N -0.151 121.024 121.223 -0.081 0.000 2.612 15 L HA 0.224 4.566 4.340 0.004 0.000 0.230 15 L C 0.840 177.630 176.870 -0.132 0.000 1.140 15 L CA 0.373 55.147 54.840 -0.109 0.000 0.896 15 L CB 0.358 42.331 42.059 -0.144 0.000 1.065 15 L HN 0.476 nan 8.230 nan 0.000 0.447 16 G N -0.108 108.639 108.800 -0.089 0.000 2.198 16 G HA2 -0.284 3.679 3.960 0.004 0.000 0.257 16 G HA3 -0.284 3.679 3.960 0.004 0.000 0.257 16 G C 0.771 175.633 174.900 -0.065 0.000 1.042 16 G CA 0.217 45.286 45.100 -0.050 0.000 0.791 16 G HN 0.172 nan 8.290 nan 0.000 0.502 17 M N -0.119 119.394 119.600 -0.145 0.000 2.476 17 M HA 0.128 4.610 4.480 0.004 0.000 0.262 17 M C 0.896 177.266 176.300 0.116 0.000 1.111 17 M CA 0.226 55.391 55.300 -0.225 0.000 1.127 17 M CB -0.441 31.779 32.600 -0.634 0.000 1.376 17 M HN 0.263 nan 8.290 nan 0.000 0.465 18 D N 1.129 121.599 120.400 0.116 0.000 2.363 18 D HA 0.291 4.934 4.640 0.004 0.000 0.263 18 D C 1.221 177.635 176.300 0.189 0.000 1.258 18 D CA 1.343 55.450 54.000 0.178 0.000 0.907 18 D CB 0.235 41.098 40.800 0.105 0.000 1.107 18 D HN 0.567 nan 8.370 nan 0.000 0.495 19 G N 3.663 112.597 108.800 0.222 0.000 2.179 19 G HA2 -0.343 3.620 3.960 0.004 0.000 0.260 19 G HA3 -0.343 3.620 3.960 0.004 0.000 0.260 19 G C 0.333 175.330 174.900 0.160 0.000 0.977 19 G CA 0.220 45.408 45.100 0.147 0.000 0.641 19 G HN 0.603 nan 8.290 nan 0.000 0.533 20 Y N 2.714 123.119 120.300 0.176 0.000 2.745 20 Y HA 0.317 4.870 4.550 0.004 0.000 0.335 20 Y C 1.514 177.497 175.900 0.138 0.000 1.212 20 Y CA 0.575 58.767 58.100 0.153 0.000 1.535 20 Y CB 0.273 38.837 38.460 0.173 0.000 1.220 20 Y HN 0.356 nan 8.280 nan 0.000 0.531 21 R N 3.971 124.211 120.500 -0.432 0.000 3.525 21 R HA -0.209 4.133 4.340 0.004 0.000 0.276 21 R C 0.986 177.206 176.300 -0.132 0.000 1.116 21 R CA 0.958 56.880 56.100 -0.297 0.000 0.745 21 R CB -2.255 27.880 30.300 -0.275 0.000 1.185 21 R HN 1.429 nan 8.270 nan 0.000 0.454 22 G N -0.487 108.263 108.800 -0.084 0.000 2.148 22 G HA2 -0.323 3.640 3.960 0.004 0.000 0.254 22 G HA3 -0.323 3.640 3.960 0.004 0.000 0.254 22 G C 0.220 175.078 174.900 -0.069 0.000 0.981 22 G CA 0.354 45.418 45.100 -0.061 0.000 0.670 22 G HN 0.417 nan 8.290 nan 0.000 0.528 23 I N 2.410 122.947 120.570 -0.054 0.000 2.312 23 I HA 0.401 4.574 4.170 0.004 0.000 0.290 23 I C 1.092 177.192 176.117 -0.027 0.000 1.008 23 I CA -0.356 60.832 61.300 -0.187 0.000 1.226 23 I CB 1.579 39.248 38.000 -0.552 0.000 1.371 23 I HN 0.303 nan 8.210 nan 0.000 0.468 24 S N 5.537 121.219 115.700 -0.030 0.000 2.579 24 S HA 0.088 4.560 4.470 0.004 0.000 0.275 24 S C 1.021 175.720 174.600 0.164 0.000 1.345 24 S CA -0.680 57.568 58.200 0.080 0.000 1.031 24 S CB 1.212 64.454 63.200 0.070 0.000 0.892 24 S HN 0.613 nan 8.310 nan 0.000 0.529 25 L N 2.604 123.969 121.223 0.237 0.000 2.043 25 L HA -0.058 4.285 4.340 0.004 0.000 0.212 25 L C 2.623 179.634 176.870 0.235 0.000 1.075 25 L CA 2.457 57.470 54.840 0.289 0.000 0.752 25 L CB -1.648 40.514 42.059 0.171 0.000 0.891 25 L HN 0.972 nan 8.230 nan 0.000 0.432 26 A N -0.860 122.066 122.820 0.176 0.000 1.978 26 A HA -0.222 4.101 4.320 0.004 0.000 0.220 26 A C 2.118 179.790 177.584 0.147 0.000 1.170 26 A CA 1.853 54.003 52.037 0.189 0.000 0.636 26 A CB -0.708 18.412 19.000 0.200 0.000 0.810 26 A HN 0.645 nan 8.150 nan 0.000 0.448 27 N N -1.273 117.489 118.700 0.102 0.000 2.216 27 N HA -0.138 4.605 4.740 0.004 0.000 0.183 27 N C 1.577 177.090 175.510 0.004 0.000 1.017 27 N CA 1.213 54.309 53.050 0.077 0.000 0.861 27 N CB -0.317 38.160 38.487 -0.016 0.000 0.986 27 N HN 0.782 nan 8.380 nan 0.000 0.428 28 W N 1.093 122.388 121.300 -0.009 0.000 2.388 28 W HA 0.049 4.711 4.660 0.004 0.000 0.294 28 W C 2.378 178.904 176.519 0.013 0.000 1.212 28 W CA 0.078 57.385 57.345 -0.064 0.000 1.271 28 W CB -0.097 29.317 29.460 -0.078 0.000 1.126 28 W HN -0.018 nan 8.180 nan 0.000 0.535 29 M N -0.740 118.997 119.600 0.228 0.000 2.086 29 M HA -0.197 4.286 4.480 0.004 0.000 0.261 29 M C 2.227 178.500 176.300 -0.044 0.000 1.067 29 M CA 1.244 56.627 55.300 0.138 0.000 1.116 29 M CB -1.932 30.758 32.600 0.151 0.000 1.348 29 M HN 0.188 nan 8.290 nan 0.000 0.407 30 c N 0.655 119.043 118.600 -0.353 0.000 2.413 30 c HA -0.165 4.408 4.570 0.004 0.000 0.276 30 c C 2.835 176.882 174.090 -0.072 0.000 1.248 30 c CA 0.928 56.863 56.329 -0.656 0.000 1.742 30 c CB -1.260 40.948 42.510 -0.504 0.000 2.017 30 c HN 0.532 nan 8.230 nan 0.000 0.481 31 L N 1.994 123.258 121.223 0.068 0.000 1.994 31 L HA 0.066 4.408 4.340 0.004 0.000 0.208 31 L C 2.667 179.589 176.870 0.087 0.000 1.071 31 L CA 2.671 57.568 54.840 0.096 0.000 0.745 31 L CB -0.993 41.023 42.059 -0.072 0.000 0.892 31 L HN 0.335 nan 8.230 nan 0.000 0.431 32 A N -0.402 122.514 122.820 0.161 0.000 1.902 32 A HA -0.263 4.060 4.320 0.004 0.000 0.217 32 A C 2.316 179.848 177.584 -0.086 0.000 1.181 32 A CA 2.016 54.109 52.037 0.093 0.000 0.623 32 A CB -0.673 18.406 19.000 0.132 0.000 0.818 32 A HN 0.502 nan 8.150 nan 0.000 0.443 33 K N -0.668 119.598 120.400 -0.224 0.000 2.009 33 K HA -0.185 4.137 4.320 0.004 0.000 0.210 33 K C 1.579 177.780 176.600 -0.666 0.000 1.049 33 K CA 2.073 57.888 56.287 -0.788 0.000 0.929 33 K CB -0.721 31.335 32.500 -0.741 0.000 0.714 33 K HN 0.623 nan 8.250 nan 0.000 0.440 34 W N 1.117 122.327 121.300 -0.149 0.000 2.467 34 W HA 0.037 4.698 4.660 0.002 0.000 0.275 34 W C 2.104 178.597 176.519 -0.043 0.000 1.239 34 W CA 0.352 57.649 57.345 -0.081 0.000 1.266 34 W CB 0.188 29.616 29.460 -0.053 0.000 1.112 34 W HN 0.131 nan 8.180 nan 0.000 0.576 35 E N -0.292 119.980 120.200 0.120 0.000 2.051 35 E HA -0.106 4.247 4.350 0.004 0.000 0.189 35 E C 1.980 178.611 176.600 0.052 0.000 0.979 35 E CA 1.841 58.310 56.400 0.115 0.000 0.803 35 E CB -0.518 29.249 29.700 0.111 0.000 0.761 35 E HN 0.307 nan 8.360 nan 0.000 0.451 36 S N -2.291 113.389 115.700 -0.033 0.000 2.787 36 S HA 0.334 4.807 4.470 0.004 0.000 0.255 36 S C 1.271 175.801 174.600 -0.116 0.000 1.051 36 S CA 0.446 58.619 58.200 -0.044 0.000 1.124 36 S CB 1.065 64.250 63.200 -0.025 0.000 1.104 36 S HN 0.254 nan 8.310 nan 0.000 0.623 37 G N 1.400 110.038 108.800 -0.271 0.000 2.176 37 G HA2 -0.298 3.665 3.960 0.004 0.000 0.252 37 G HA3 -0.298 3.665 3.960 0.004 0.000 0.252 37 G C 0.225 174.950 174.900 -0.292 0.000 1.024 37 G CA 0.045 44.901 45.100 -0.405 0.000 0.755 37 G HN 0.895 nan 8.290 nan 0.000 0.507 38 Y N -2.947 117.305 120.300 -0.080 0.000 4.032 38 Y HA -0.187 4.367 4.550 0.006 0.000 0.230 38 Y C 0.769 176.697 175.900 0.046 0.000 1.202 38 Y CA 0.392 58.465 58.100 -0.045 0.000 1.878 38 Y CB -2.255 36.213 38.460 0.013 0.000 1.586 38 Y HN 0.677 nan 8.280 nan 0.000 0.673 39 N N 0.742 119.506 118.700 0.107 0.000 2.444 39 N HA 0.304 5.047 4.740 0.004 0.000 0.262 39 N C 1.007 176.560 175.510 0.072 0.000 0.974 39 N CA 0.349 53.455 53.050 0.092 0.000 0.933 39 N CB 1.197 39.709 38.487 0.042 0.000 1.137 39 N HN 0.236 nan 8.380 nan 0.000 0.498 40 T N 1.209 115.825 114.554 0.103 0.000 2.995 40 T HA -0.139 4.213 4.350 0.004 0.000 0.269 40 T C 1.329 176.073 174.700 0.073 0.000 1.091 40 T CA 0.937 63.085 62.100 0.081 0.000 1.128 40 T CB -0.074 68.865 68.868 0.117 0.000 0.891 40 T HN 0.652 nan 8.240 nan 0.000 0.492 41 R N 1.557 122.096 120.500 0.066 0.000 2.334 41 R HA 0.624 4.967 4.340 0.004 0.000 0.220 41 R C 0.748 177.093 176.300 0.075 0.000 0.917 41 R CA 0.082 56.225 56.100 0.072 0.000 1.073 41 R CB -0.431 29.901 30.300 0.053 0.000 1.056 41 R HN 0.305 nan 8.270 nan 0.000 0.506 42 A N 1.305 124.164 122.820 0.065 0.000 2.520 42 A HA 0.355 4.678 4.320 0.004 0.000 0.245 42 A C 0.116 177.735 177.584 0.058 0.000 1.072 42 A CA 0.502 52.572 52.037 0.054 0.000 0.761 42 A CB 0.015 19.041 19.000 0.043 0.000 1.004 42 A HN 0.558 nan 8.150 nan 0.000 0.499 43 T N 0.060 114.627 114.554 0.022 0.000 2.909 43 T HA 0.676 5.028 4.350 0.004 0.000 0.299 43 T C -0.920 173.755 174.700 -0.041 0.000 1.073 43 T CA -0.910 61.156 62.100 -0.056 0.000 0.999 43 T CB 1.530 70.353 68.868 -0.076 0.000 1.098 43 T HN 0.530 nan 8.240 nan 0.000 0.477 44 N N 0.699 119.354 118.700 -0.075 0.000 2.519 44 N HA 0.371 5.114 4.740 0.004 0.000 0.291 44 N C -2.079 173.438 175.510 0.013 0.000 1.107 44 N CA -0.581 52.468 53.050 -0.002 0.000 0.904 44 N CB 1.407 39.906 38.487 0.020 0.000 1.500 44 N HN 0.730 nan 8.380 nan 0.000 0.510 45 Y N 2.446 122.703 120.300 -0.072 0.000 2.335 45 Y HA 0.343 4.895 4.550 0.003 0.000 0.331 45 Y C -0.359 175.527 175.900 -0.023 0.000 1.094 45 Y CA -0.366 57.700 58.100 -0.057 0.000 1.253 45 Y CB 0.521 38.957 38.460 -0.039 0.000 1.203 45 Y HN 0.447 nan 8.280 nan 0.000 0.508 46 N N 6.098 124.419 118.700 -0.633 0.000 2.678 46 N HA 0.227 4.970 4.740 0.004 0.000 0.231 46 N C 0.572 175.594 175.510 -0.812 0.000 1.038 46 N CA 0.346 53.099 53.050 -0.495 0.000 0.932 46 N CB 1.533 39.861 38.487 -0.265 0.000 1.176 46 N HN 0.860 nan 8.380 nan 0.000 0.511 47 A N 1.914 124.351 122.820 -0.637 0.000 1.978 47 A HA -0.101 4.222 4.320 0.004 0.000 0.220 47 A C 2.087 179.554 177.584 -0.195 0.000 1.170 47 A CA 1.892 53.702 52.037 -0.378 0.000 0.636 47 A CB -0.599 18.389 19.000 -0.021 0.000 0.810 47 A HN 0.590 nan 8.150 nan 0.000 0.448 48 G N 0.215 108.917 108.800 -0.163 0.000 2.432 48 G HA2 -0.149 3.813 3.960 0.004 0.000 0.219 48 G HA3 -0.149 3.813 3.960 0.004 0.000 0.219 48 G C 0.879 175.728 174.900 -0.085 0.000 1.135 48 G CA 1.463 46.509 45.100 -0.090 0.000 0.767 48 G HN 0.735 nan 8.290 nan 0.000 0.550 49 D N -2.454 117.869 120.400 -0.129 0.000 2.539 49 D HA 0.077 4.719 4.640 0.004 0.000 0.232 49 D C 1.033 177.277 176.300 -0.094 0.000 1.256 49 D CA -0.617 53.329 54.000 -0.091 0.000 0.810 49 D CB -0.305 40.452 40.800 -0.071 0.000 1.090 49 D HN 0.221 nan 8.370 nan 0.000 0.519 50 R N -0.137 120.274 120.500 -0.148 0.000 3.770 50 R HA -0.144 4.199 4.340 0.004 0.000 0.305 50 R C -0.276 176.043 176.300 0.032 0.000 1.184 50 R CA 1.041 57.129 56.100 -0.019 0.000 0.823 50 R CB -2.891 27.466 30.300 0.095 0.000 1.285 50 R HN 0.525 nan 8.270 nan 0.000 0.499 51 S N -1.055 114.585 115.700 -0.100 0.000 2.681 51 S HA 0.747 5.219 4.470 0.004 0.000 0.299 51 S C 0.052 174.650 174.600 -0.003 0.000 1.113 51 S CA -0.574 57.618 58.200 -0.013 0.000 1.013 51 S CB 2.879 66.047 63.200 -0.054 0.000 1.076 51 S HN 0.102 nan 8.310 nan 0.000 0.534 52 T N 1.540 116.134 114.554 0.067 0.000 2.893 52 T HA 0.484 4.837 4.350 0.004 0.000 0.293 52 T C -1.735 172.881 174.700 -0.139 0.000 1.027 52 T CA -0.710 61.350 62.100 -0.067 0.000 0.988 52 T CB 1.423 70.170 68.868 -0.203 0.000 1.043 52 T HN 0.629 nan 8.240 nan 0.000 0.461 53 D N 1.798 122.096 120.400 -0.171 0.000 2.232 53 D HA 0.386 5.029 4.640 0.004 0.000 0.242 53 D C -0.899 175.318 176.300 -0.138 0.000 1.093 53 D CA 0.035 54.035 54.000 -0.000 0.000 0.845 53 D CB 1.034 41.889 40.800 0.092 0.000 1.124 53 D HN 0.425 nan 8.370 nan 0.000 0.467 54 Y N 0.398 120.809 120.300 0.185 0.000 2.409 54 Y HA 0.503 5.056 4.550 0.006 0.000 0.343 54 Y C 1.163 177.152 175.900 0.147 0.000 0.973 54 Y CA -0.399 57.792 58.100 0.152 0.000 1.064 54 Y CB 2.149 40.694 38.460 0.141 0.000 1.207 54 Y HN 0.634 nan 8.280 nan 0.000 0.452 55 G N 1.945 110.903 108.800 0.263 0.000 2.693 55 G HA2 -0.302 3.661 3.960 0.004 0.000 0.226 55 G HA3 -0.302 3.661 3.960 0.004 0.000 0.226 55 G C 0.636 175.573 174.900 0.062 0.000 1.354 55 G CA -0.045 45.147 45.100 0.153 0.000 0.873 55 G HN 0.875 nan 8.290 nan 0.000 0.562 56 I N -1.002 119.524 120.570 -0.072 0.000 2.335 56 I HA -0.036 4.136 4.170 0.004 0.000 0.251 56 I C 1.998 177.910 176.117 -0.342 0.000 1.129 56 I CA 1.924 63.063 61.300 -0.269 0.000 1.402 56 I CB -0.142 37.575 38.000 -0.472 0.000 1.069 56 I HN 0.379 nan 8.210 nan 0.000 0.424 57 F N 0.717 120.706 119.950 0.065 0.000 2.695 57 F HA 0.228 4.758 4.527 0.005 0.000 0.303 57 F C 0.691 176.635 175.800 0.240 0.000 1.091 57 F CA -0.471 57.554 58.000 0.042 0.000 1.300 57 F CB -0.258 38.762 39.000 0.033 0.000 1.071 57 F HN 0.002 nan 8.300 nan 0.000 0.578 58 Q N 0.614 120.625 119.800 0.352 0.000 2.454 58 Q HA -0.227 4.115 4.340 0.004 0.000 0.341 58 Q C -0.344 175.944 176.000 0.481 0.000 1.437 58 Q CA 0.706 56.725 55.803 0.359 0.000 0.935 58 Q CB -1.647 27.271 28.738 0.300 0.000 1.164 58 Q HN 0.473 nan 8.270 nan 0.000 0.373 59 M N 1.028 120.916 119.600 0.480 0.000 2.211 59 M HA 0.176 4.659 4.480 0.004 0.000 0.356 59 M C 0.933 177.540 176.300 0.511 0.000 1.216 59 M CA 0.110 55.699 55.300 0.482 0.000 1.134 59 M CB 0.656 33.495 32.600 0.398 0.000 1.564 59 M HN 0.101 nan 8.290 nan 0.000 0.463 60 N N 0.958 119.995 118.700 0.562 0.000 2.497 60 N HA 0.031 4.774 4.740 0.004 0.000 0.271 60 N C 0.635 176.340 175.510 0.325 0.000 1.142 60 N CA 0.005 53.297 53.050 0.404 0.000 0.965 60 N CB 1.044 39.736 38.487 0.342 0.000 1.077 60 N HN 0.809 nan 8.380 nan 0.000 0.462 61 S N 3.404 119.268 115.700 0.273 0.000 2.500 61 S HA -0.134 4.338 4.470 0.004 0.000 0.239 61 S C 1.650 176.222 174.600 -0.048 0.000 0.989 61 S CA 0.558 58.871 58.200 0.189 0.000 0.951 61 S CB -0.037 63.349 63.200 0.310 0.000 0.759 61 S HN 0.704 nan 8.310 nan 0.000 0.523 62 R N -0.529 119.829 120.500 -0.236 0.000 2.193 62 R HA 0.044 4.386 4.340 0.004 0.000 0.213 62 R C 0.887 176.675 176.300 -0.852 0.000 1.055 62 R CA 1.175 56.920 56.100 -0.591 0.000 0.995 62 R CB -0.022 29.752 30.300 -0.877 0.000 0.893 62 R HN 0.599 nan 8.270 nan 0.000 0.459 63 Y N -3.402 116.672 120.300 -0.378 0.000 2.652 63 Y HA 0.170 4.723 4.550 0.004 0.000 0.274 63 Y C 1.144 176.543 175.900 -0.835 0.000 1.148 63 Y CA -0.522 57.105 58.100 -0.788 0.000 1.219 63 Y CB -0.198 37.428 38.460 -1.390 0.000 1.337 63 Y HN -0.008 nan 8.280 nan 0.000 0.490 64 W N 0.218 121.602 121.300 0.141 0.000 2.683 64 W HA 0.299 4.961 4.660 0.004 0.000 0.267 64 W C 0.507 177.044 176.519 0.031 0.000 1.243 64 W CA 0.226 57.614 57.345 0.071 0.000 1.380 64 W CB 0.243 29.759 29.460 0.092 0.000 1.063 64 W HN 0.027 nan 8.180 nan 0.000 0.599 65 c N -0.672 118.046 118.600 0.196 0.000 3.171 65 c HA 0.642 5.215 4.570 0.004 0.000 0.308 65 c C -0.674 173.430 174.090 0.024 0.000 1.334 65 c CA -1.380 55.003 56.329 0.091 0.000 1.473 65 c CB 1.002 43.544 42.510 0.053 0.000 1.866 65 c HN 0.152 nan 8.230 nan 0.000 0.465 66 N N 0.943 119.639 118.700 -0.007 0.000 2.425 66 N HA 0.472 5.214 4.740 0.004 0.000 0.268 66 N C 0.092 175.576 175.510 -0.044 0.000 0.991 66 N CA -0.044 52.998 53.050 -0.013 0.000 0.931 66 N CB 1.080 39.569 38.487 0.003 0.000 1.130 66 N HN 0.874 nan 8.380 nan 0.000 0.493 67 D N 2.130 122.523 120.400 -0.012 0.000 2.469 67 D HA 0.201 4.844 4.640 0.004 0.000 0.213 67 D C 1.186 177.505 176.300 0.032 0.000 1.135 67 D CA 0.396 54.397 54.000 0.003 0.000 0.834 67 D CB -0.250 40.599 40.800 0.081 0.000 1.009 67 D HN 0.676 nan 8.370 nan 0.000 0.507 68 G N 2.136 110.949 108.800 0.022 0.000 2.435 68 G HA2 -0.455 3.508 3.960 0.004 0.000 0.245 68 G HA3 -0.455 3.508 3.960 0.004 0.000 0.245 68 G C 1.094 176.010 174.900 0.027 0.000 1.073 68 G CA 0.782 45.894 45.100 0.020 0.000 0.638 68 G HN 0.607 nan 8.290 nan 0.000 0.521 69 K N 0.396 120.824 120.400 0.047 0.000 2.404 69 K HA 0.368 4.691 4.320 0.004 0.000 0.194 69 K C 0.168 176.804 176.600 0.060 0.000 1.023 69 K CA 0.703 57.020 56.287 0.050 0.000 1.094 69 K CB 0.272 32.806 32.500 0.056 0.000 0.841 69 K HN 0.252 nan 8.250 nan 0.000 0.523 70 T N 4.051 118.635 114.554 0.051 0.000 2.743 70 T HA 0.261 4.614 4.350 0.004 0.000 0.293 70 T C -2.503 172.191 174.700 -0.010 0.000 0.945 70 T CA -1.495 60.623 62.100 0.030 0.000 1.030 70 T CB 1.258 70.137 68.868 0.019 0.000 0.912 70 T HN 0.054 nan 8.240 nan 0.000 0.483 71 P HA 0.247 nan 4.420 nan 0.000 0.268 71 P C 0.911 178.176 177.300 -0.058 0.000 1.205 71 P CA 0.128 63.212 63.100 -0.026 0.000 0.771 71 P CB 0.296 31.986 31.700 -0.017 0.000 0.858 72 G N 1.535 110.303 108.800 -0.052 0.000 2.421 72 G HA2 -0.071 3.892 3.960 0.004 0.000 0.300 72 G HA3 -0.071 3.892 3.960 0.004 0.000 0.300 72 G C 0.391 175.224 174.900 -0.111 0.000 0.974 72 G CA 0.225 45.285 45.100 -0.066 0.000 1.062 72 G HN 0.810 nan 8.290 nan 0.000 0.514 73 A N -1.221 121.532 122.820 -0.112 0.000 2.282 73 A HA 0.956 5.279 4.320 0.004 0.000 0.319 73 A C 0.583 178.092 177.584 -0.126 0.000 1.121 73 A CA 0.055 51.992 52.037 -0.166 0.000 0.836 73 A CB 1.663 20.580 19.000 -0.138 0.000 1.146 73 A HN 1.795 nan 8.150 nan 0.000 0.494 74 V N -1.119 118.698 119.914 -0.162 0.000 3.158 74 V HA 0.771 4.893 4.120 0.004 0.000 0.315 74 V C -0.382 175.653 176.094 -0.098 0.000 1.148 74 V CA -0.879 61.359 62.300 -0.103 0.000 1.042 74 V CB 2.025 33.791 31.823 -0.095 0.000 1.101 74 V HN 0.827 nan 8.190 nan 0.000 0.448 75 N N 0.041 118.712 118.700 -0.048 0.000 2.752 75 N HA 0.504 5.247 4.740 0.004 0.000 0.260 75 N C 0.526 176.002 175.510 -0.057 0.000 1.562 75 N CA 0.225 53.266 53.050 -0.014 0.000 0.788 75 N CB 1.016 39.529 38.487 0.042 0.000 1.192 75 N HN 1.002 nan 8.380 nan 0.000 0.503 76 A N 0.097 122.859 122.820 -0.097 0.000 1.972 76 A HA -0.105 4.218 4.320 0.004 0.000 0.219 76 A C 1.855 179.260 177.584 -0.299 0.000 1.169 76 A CA 1.238 53.186 52.037 -0.148 0.000 0.635 76 A CB -0.487 18.507 19.000 -0.010 0.000 0.810 76 A HN 0.642 nan 8.150 nan 0.000 0.446 77 c N -1.691 116.873 118.600 -0.059 0.000 2.562 77 c HA 0.218 4.791 4.570 0.004 0.000 0.266 77 c C 0.619 174.654 174.090 -0.090 0.000 1.382 77 c CA 0.194 56.488 56.329 -0.058 0.000 1.742 77 c CB -2.037 40.541 42.510 0.114 0.000 1.812 77 c HN 0.814 nan 8.230 nan 0.000 0.559 78 H N -0.953 118.173 119.070 0.093 0.000 2.748 78 H HA -0.143 4.416 4.556 0.005 0.000 0.322 78 H C -0.439 174.916 175.328 0.044 0.000 1.208 78 H CA 0.187 56.268 56.048 0.055 0.000 1.151 78 H CB -1.779 28.011 29.762 0.046 0.000 1.505 78 H HN 0.461 nan 8.280 nan 0.000 0.429 79 L N -0.292 121.000 121.223 0.114 0.000 2.393 79 L HA 0.468 4.810 4.340 0.004 0.000 0.260 79 L C 0.328 177.215 176.870 0.030 0.000 1.002 79 L CA -0.959 53.922 54.840 0.069 0.000 0.818 79 L CB 2.181 44.276 42.059 0.059 0.000 1.369 79 L HN 0.211 nan 8.230 nan 0.000 0.412 80 S N -0.471 115.230 115.700 0.001 0.000 2.580 80 S HA 0.096 4.569 4.470 0.004 0.000 0.274 80 S C 1.032 175.571 174.600 -0.102 0.000 1.329 80 S CA -0.641 57.534 58.200 -0.042 0.000 1.036 80 S CB 1.053 64.232 63.200 -0.035 0.000 0.919 80 S HN 0.710 nan 8.310 nan 0.000 0.515 81 c N 3.179 121.644 118.600 -0.225 0.000 2.432 81 c HA 0.003 4.575 4.570 0.004 0.000 0.282 81 c C 3.021 176.884 174.090 -0.378 0.000 1.388 81 c CA 0.927 56.969 56.329 -0.478 0.000 1.777 81 c CB -1.830 39.980 42.510 -1.167 0.000 1.882 81 c HN 0.993 nan 8.230 nan 0.000 0.520 82 S N 1.055 116.629 115.700 -0.210 0.000 2.400 82 S HA -0.133 4.340 4.470 0.004 0.000 0.232 82 S C 2.023 176.601 174.600 -0.037 0.000 1.025 82 S CA 1.451 59.599 58.200 -0.087 0.000 0.993 82 S CB -0.230 62.944 63.200 -0.044 0.000 0.808 82 S HN 0.645 nan 8.310 nan 0.000 0.478 83 A N 0.949 123.747 122.820 -0.036 0.000 2.019 83 A HA 0.124 4.447 4.320 0.004 0.000 0.219 83 A C 1.845 179.441 177.584 0.020 0.000 1.164 83 A CA 1.009 53.046 52.037 -0.000 0.000 0.644 83 A CB -0.522 18.483 19.000 0.008 0.000 0.805 83 A HN 0.602 nan 8.150 nan 0.000 0.449 84 L N -0.800 120.435 121.223 0.019 0.000 2.627 84 L HA 0.182 4.525 4.340 0.004 0.000 0.232 84 L C 0.808 177.737 176.870 0.099 0.000 1.150 84 L CA 0.057 54.941 54.840 0.074 0.000 0.917 84 L CB -0.060 42.072 42.059 0.121 0.000 1.104 84 L HN 0.321 nan 8.230 nan 0.000 0.445 85 L N -1.047 120.222 121.223 0.076 0.000 2.959 85 L HA 0.227 4.570 4.340 0.004 0.000 0.259 85 L C 0.481 177.387 176.870 0.060 0.000 1.185 85 L CA -0.141 54.753 54.840 0.091 0.000 0.998 85 L CB 0.319 42.443 42.059 0.109 0.000 1.337 85 L HN 0.271 nan 8.230 nan 0.000 0.555 86 Q N 0.073 119.902 119.800 0.049 0.000 2.312 86 Q HA 0.051 4.394 4.340 0.004 0.000 0.236 86 Q C 0.120 176.146 176.000 0.045 0.000 0.965 86 Q CA -0.457 55.368 55.803 0.037 0.000 0.894 86 Q CB 1.367 30.123 28.738 0.030 0.000 1.225 86 Q HN 0.008 nan 8.270 nan 0.000 0.478 87 D N 0.197 120.613 120.400 0.026 0.000 2.183 87 D HA -0.093 4.549 4.640 0.004 0.000 0.203 87 D C 0.130 176.466 176.300 0.060 0.000 0.969 87 D CA 0.884 54.892 54.000 0.015 0.000 0.842 87 D CB 0.083 40.859 40.800 -0.041 0.000 0.957 87 D HN 0.338 nan 8.370 nan 0.000 0.484 88 N N 1.238 119.968 118.700 0.049 0.000 2.411 88 N HA 0.020 4.763 4.740 0.004 0.000 0.259 88 N C 0.881 176.432 175.510 0.068 0.000 1.103 88 N CA -0.103 52.985 53.050 0.063 0.000 0.954 88 N CB 0.780 39.285 38.487 0.032 0.000 1.085 88 N HN 0.126 nan 8.380 nan 0.000 0.485 89 I N 1.401 122.021 120.570 0.083 0.000 3.749 89 I HA 0.186 4.358 4.170 0.004 0.000 0.314 89 I C 1.546 177.661 176.117 -0.004 0.000 1.267 89 I CA -0.223 61.091 61.300 0.024 0.000 1.169 89 I CB 0.011 37.981 38.000 -0.049 0.000 1.009 89 I HN 0.327 nan 8.210 nan 0.000 0.444 90 A N 2.065 124.885 122.820 -0.000 0.000 1.892 90 A HA -0.235 4.088 4.320 0.004 0.000 0.218 90 A C 1.951 179.524 177.584 -0.018 0.000 1.188 90 A CA 2.365 54.390 52.037 -0.020 0.000 0.631 90 A CB -0.639 18.354 19.000 -0.012 0.000 0.822 90 A HN 0.513 nan 8.150 nan 0.000 0.447 91 D N -0.148 120.254 120.400 0.004 0.000 2.117 91 D HA -0.024 4.618 4.640 0.004 0.000 0.198 91 D C 2.252 178.569 176.300 0.029 0.000 0.982 91 D CA 1.474 55.483 54.000 0.015 0.000 0.828 91 D CB -0.510 40.306 40.800 0.026 0.000 0.967 91 D HN 0.435 nan 8.370 nan 0.000 0.464 92 A N 0.737 123.587 122.820 0.051 0.000 1.933 92 A HA -0.135 4.188 4.320 0.004 0.000 0.218 92 A C 2.526 180.188 177.584 0.129 0.000 1.175 92 A CA 1.120 53.227 52.037 0.117 0.000 0.628 92 A CB -0.654 18.408 19.000 0.103 0.000 0.814 92 A HN 0.148 nan 8.150 nan 0.000 0.444 93 V N -0.388 119.547 119.914 0.035 0.000 2.379 93 V HA -0.186 3.937 4.120 0.004 0.000 0.245 93 V C 3.035 179.004 176.094 -0.209 0.000 1.044 93 V CA 1.740 63.976 62.300 -0.106 0.000 1.036 93 V CB -1.062 30.661 31.823 -0.166 0.000 0.664 93 V HN 0.609 nan 8.190 nan 0.000 0.453 94 A N -1.191 121.551 122.820 -0.130 0.000 1.933 94 A HA -0.293 4.030 4.320 0.004 0.000 0.218 94 A C 2.398 179.919 177.584 -0.105 0.000 1.175 94 A CA 2.128 54.089 52.037 -0.126 0.000 0.628 94 A CB -1.125 17.841 19.000 -0.056 0.000 0.814 94 A HN 0.605 nan 8.150 nan 0.000 0.444 95 c N -0.926 117.642 118.600 -0.054 0.000 2.457 95 c HA 0.214 4.787 4.570 0.004 0.000 0.278 95 c C 3.154 177.169 174.090 -0.126 0.000 1.309 95 c CA 0.947 57.252 56.329 -0.039 0.000 1.735 95 c CB -1.280 41.255 42.510 0.042 0.000 1.992 95 c HN 0.671 nan 8.230 nan 0.000 0.493 96 A N 0.397 123.134 122.820 -0.138 0.000 1.933 96 A HA -0.173 4.149 4.320 0.004 0.000 0.218 96 A C 2.213 179.712 177.584 -0.142 0.000 1.175 96 A CA 1.781 53.714 52.037 -0.174 0.000 0.628 96 A CB -0.573 18.078 19.000 -0.581 0.000 0.814 96 A HN 0.749 nan 8.150 nan 0.000 0.444 97 K N -0.902 119.326 120.400 -0.287 0.000 2.057 97 K HA -0.189 4.134 4.320 0.004 0.000 0.207 97 K C 2.334 178.955 176.600 0.036 0.000 1.049 97 K CA 1.574 57.702 56.287 -0.265 0.000 0.931 97 K CB -0.148 31.964 32.500 -0.646 0.000 0.714 97 K HN 0.352 nan 8.250 nan 0.000 0.440 98 R N 1.381 121.854 120.500 -0.044 0.000 2.081 98 R HA -0.102 4.241 4.340 0.004 0.000 0.235 98 R C 1.882 178.133 176.300 -0.081 0.000 1.131 98 R CA 1.401 57.500 56.100 -0.001 0.000 0.960 98 R CB -0.823 29.484 30.300 0.012 0.000 0.856 98 R HN -0.033 nan 8.270 nan 0.000 0.436 99 V N 0.785 120.484 119.914 -0.358 0.000 2.287 99 V HA -0.247 3.876 4.120 0.004 0.000 0.248 99 V C 2.260 178.198 176.094 -0.261 0.000 1.053 99 V CA 1.942 63.818 62.300 -0.706 0.000 1.027 99 V CB -0.698 30.473 31.823 -1.088 0.000 0.646 99 V HN 0.475 nan 8.190 nan 0.000 0.447 100 V N -1.638 118.254 119.914 -0.036 0.000 3.380 100 V HA 0.023 4.146 4.120 0.004 0.000 0.268 100 V C 2.143 178.266 176.094 0.049 0.000 1.168 100 V CA 1.364 63.690 62.300 0.043 0.000 1.156 100 V CB -0.992 30.941 31.823 0.184 0.000 0.785 100 V HN 0.397 nan 8.190 nan 0.000 0.487 101 R N 0.214 120.758 120.500 0.073 0.000 2.276 101 R HA 0.057 4.400 4.340 0.004 0.000 0.203 101 R C 0.289 176.606 176.300 0.028 0.000 1.017 101 R CA 0.383 56.518 56.100 0.059 0.000 1.010 101 R CB -0.001 30.356 30.300 0.095 0.000 0.900 101 R HN 0.568 nan 8.270 nan 0.000 0.469 102 D N -0.329 120.084 120.400 0.023 0.000 2.354 102 D HA 0.048 4.691 4.640 0.004 0.000 0.247 102 D C -1.309 174.979 176.300 -0.019 0.000 1.138 102 D CA -1.884 52.126 54.000 0.018 0.000 0.958 102 D CB 0.788 41.618 40.800 0.050 0.000 1.144 102 D HN -0.074 nan 8.370 nan 0.000 0.458 103 P HA -0.184 nan 4.420 nan 0.000 0.216 103 P C 0.916 178.186 177.300 -0.050 0.000 1.150 103 P CA 1.339 64.419 63.100 -0.035 0.000 0.843 103 P CB 0.393 32.076 31.700 -0.028 0.000 0.787 104 Q N -0.602 119.163 119.800 -0.058 0.000 2.226 104 Q HA 0.019 4.361 4.340 0.004 0.000 0.204 104 Q C 1.524 177.459 176.000 -0.109 0.000 0.975 104 Q CA 0.937 56.698 55.803 -0.071 0.000 0.866 104 Q CB -0.486 28.207 28.738 -0.075 0.000 0.915 104 Q HN 0.314 nan 8.270 nan 0.000 0.440 105 G N 1.152 109.881 108.800 -0.118 0.000 2.550 105 G HA2 -0.380 3.583 3.960 0.004 0.000 0.277 105 G HA3 -0.380 3.583 3.960 0.004 0.000 0.277 105 G C 0.510 175.282 174.900 -0.213 0.000 1.190 105 G CA 0.179 45.183 45.100 -0.160 0.000 0.971 105 G HN 0.352 nan 8.290 nan 0.000 0.559 106 I N 1.644 121.976 120.570 -0.397 0.000 2.614 106 I HA 0.038 4.211 4.170 0.004 0.000 0.258 106 I C 2.644 178.533 176.117 -0.379 0.000 1.189 106 I CA 1.867 62.826 61.300 -0.569 0.000 1.462 106 I CB -0.239 36.978 38.000 -1.306 0.000 1.092 106 I HN 0.488 nan 8.210 nan 0.000 0.442 107 R N 0.326 120.648 120.500 -0.296 0.000 2.293 107 R HA -0.048 4.294 4.340 0.004 0.000 0.219 107 R C 2.232 178.567 176.300 0.059 0.000 1.091 107 R CA 0.805 56.915 56.100 0.016 0.000 1.004 107 R CB -0.462 29.864 30.300 0.042 0.000 0.865 107 R HN 0.467 nan 8.270 nan 0.000 0.469 108 A N 0.634 123.421 122.820 -0.054 0.000 1.978 108 A HA -0.138 4.184 4.320 0.004 0.000 0.220 108 A C 0.388 177.895 177.584 -0.129 0.000 1.170 108 A CA 0.693 52.622 52.037 -0.180 0.000 0.636 108 A CB -0.191 18.539 19.000 -0.451 0.000 0.810 108 A HN 0.297 nan 8.150 nan 0.000 0.448 109 W N -0.050 121.270 121.300 0.033 0.000 2.332 109 W HA 0.372 5.034 4.660 0.004 0.000 0.306 109 W C 0.700 177.310 176.519 0.152 0.000 1.149 109 W CA -0.788 56.620 57.345 0.105 0.000 1.271 109 W CB 1.162 30.695 29.460 0.121 0.000 1.243 109 W HN -0.029 nan 8.180 nan 0.000 0.459 110 V N 3.895 123.990 119.914 0.303 0.000 2.490 110 V HA -0.321 3.801 4.120 0.004 0.000 0.250 110 V C 2.292 178.505 176.094 0.197 0.000 1.061 110 V CA 2.519 64.946 62.300 0.210 0.000 1.064 110 V CB -0.913 30.989 31.823 0.133 0.000 0.670 110 V HN 0.731 nan 8.190 nan 0.000 0.461 111 A N -1.088 121.874 122.820 0.237 0.000 1.972 111 A HA -0.285 4.038 4.320 0.004 0.000 0.219 111 A C 1.927 179.576 177.584 0.109 0.000 1.169 111 A CA 1.843 53.969 52.037 0.149 0.000 0.635 111 A CB -0.841 18.280 19.000 0.202 0.000 0.810 111 A HN 0.766 nan 8.150 nan 0.000 0.446 112 W N 0.643 121.981 121.300 0.065 0.000 2.381 112 W HA -0.160 4.502 4.660 0.005 0.000 0.301 112 W C 2.230 178.731 176.519 -0.030 0.000 1.205 112 W CA 1.857 59.203 57.345 0.002 0.000 1.285 112 W CB -0.104 29.366 29.460 0.015 0.000 1.133 112 W HN 0.253 nan 8.180 nan 0.000 0.521 113 R N 0.187 120.732 120.500 0.075 0.000 2.081 113 R HA -0.171 4.172 4.340 0.004 0.000 0.235 113 R C 1.973 178.131 176.300 -0.238 0.000 1.131 113 R CA 1.972 58.008 56.100 -0.106 0.000 0.960 113 R CB -0.697 29.649 30.300 0.076 0.000 0.856 113 R HN 0.173 nan 8.270 nan 0.000 0.436 114 N N 0.047 118.640 118.700 -0.179 0.000 2.171 114 N HA -0.090 4.652 4.740 0.004 0.000 0.184 114 N C 1.295 176.594 175.510 -0.351 0.000 1.021 114 N CA 1.154 54.071 53.050 -0.222 0.000 0.854 114 N CB 0.039 38.422 38.487 -0.175 0.000 0.994 114 N HN 0.181 nan 8.380 nan 0.000 0.426 115 R N -0.850 119.375 120.500 -0.458 0.000 2.335 115 R HA 0.345 4.687 4.340 0.004 0.000 0.210 115 R C 1.101 177.113 176.300 -0.479 0.000 0.892 115 R CA 0.154 55.873 56.100 -0.635 0.000 1.048 115 R CB -0.274 29.258 30.300 -1.279 0.000 1.067 115 R HN 0.260 nan 8.270 nan 0.000 0.524 116 c N 0.100 118.353 118.600 -0.578 0.000 2.878 116 c HA 0.196 4.768 4.570 0.004 0.000 0.490 116 c C 1.227 174.853 174.090 -0.772 0.000 1.339 116 c CA -0.444 55.519 56.329 -0.611 0.000 2.353 116 c CB 0.086 42.147 42.510 -0.749 0.000 3.174 116 c HN 0.407 nan 8.230 nan 0.000 0.569 117 Q N 2.070 121.129 119.800 -1.234 0.000 2.286 117 Q HA 0.001 4.344 4.340 0.004 0.000 0.290 117 Q C 0.011 175.765 176.000 -0.411 0.000 1.049 117 Q CA 0.986 56.192 55.803 -0.994 0.000 0.923 117 Q CB -0.076 28.095 28.738 -0.946 0.000 1.183 117 Q HN 0.668 nan 8.270 nan 0.000 0.383 118 N N 1.417 119.984 118.700 -0.221 0.000 2.708 118 N HA -0.244 4.498 4.740 0.004 0.000 0.251 118 N C -1.032 174.421 175.510 -0.096 0.000 1.123 118 N CA 0.819 53.802 53.050 -0.112 0.000 0.739 118 N CB -0.478 37.950 38.487 -0.098 0.000 1.113 118 N HN 0.556 nan 8.380 nan 0.000 0.561 119 R N 0.035 120.473 120.500 -0.103 0.000 2.902 119 R HA 0.320 4.662 4.340 0.004 0.000 0.258 119 R C -0.770 175.534 176.300 0.005 0.000 1.071 119 R CA -0.885 55.184 56.100 -0.052 0.000 1.024 119 R CB 0.769 31.031 30.300 -0.063 0.000 1.184 119 R HN -0.042 nan 8.270 nan 0.000 0.492 120 D N 1.792 122.207 120.400 0.025 0.000 2.374 120 D HA 0.058 4.700 4.640 0.004 0.000 0.240 120 D C 0.709 177.068 176.300 0.099 0.000 1.229 120 D CA -0.169 53.859 54.000 0.046 0.000 0.895 120 D CB 1.081 41.894 40.800 0.023 0.000 1.046 120 D HN 0.375 nan 8.370 nan 0.000 0.498 121 V N 1.902 121.910 119.914 0.156 0.000 3.596 121 V HA 0.213 4.336 4.120 0.004 0.000 0.289 121 V C 1.893 178.159 176.094 0.286 0.000 1.336 121 V CA -0.039 62.458 62.300 0.328 0.000 1.137 121 V CB -0.439 31.588 31.823 0.340 0.000 0.966 121 V HN 0.278 nan 8.190 nan 0.000 0.428 122 R N 1.797 122.377 120.500 0.132 0.000 2.127 122 R HA -0.216 4.127 4.340 0.004 0.000 0.238 122 R C 2.444 178.772 176.300 0.047 0.000 1.134 122 R CA 2.181 58.336 56.100 0.091 0.000 0.975 122 R CB -0.423 29.907 30.300 0.051 0.000 0.865 122 R HN 0.888 nan 8.270 nan 0.000 0.447 123 Q N -0.342 119.425 119.800 -0.055 0.000 2.197 123 Q HA -0.233 4.110 4.340 0.004 0.000 0.207 123 Q C 1.160 177.060 176.000 -0.168 0.000 0.984 123 Q CA 1.773 57.477 55.803 -0.165 0.000 0.869 123 Q CB -0.530 28.026 28.738 -0.302 0.000 0.906 123 Q HN 0.428 nan 8.270 nan 0.000 0.426 124 Y N 1.074 121.423 120.300 0.082 0.000 2.352 124 Y HA -0.082 4.471 4.550 0.003 0.000 0.292 124 Y C 2.214 178.151 175.900 0.062 0.000 1.136 124 Y CA 1.195 59.352 58.100 0.095 0.000 1.227 124 Y CB 0.200 38.739 38.460 0.132 0.000 0.991 124 Y HN 0.252 nan 8.280 nan 0.000 0.545 125 V N -3.825 116.193 119.914 0.172 0.000 3.477 125 V HA 0.216 4.338 4.120 0.004 0.000 0.297 125 V C 0.306 176.436 176.094 0.059 0.000 1.433 125 V CA -0.390 61.973 62.300 0.106 0.000 1.052 125 V CB -0.137 31.751 31.823 0.108 0.000 0.895 125 V HN -0.063 nan 8.190 nan 0.000 0.438 126 Q N 2.031 121.857 119.800 0.043 0.000 2.274 126 Q HA 0.384 4.727 4.340 0.004 0.000 0.280 126 Q C 1.451 177.461 176.000 0.016 0.000 1.047 126 Q CA 1.371 57.187 55.803 0.022 0.000 0.907 126 Q CB 0.507 29.249 28.738 0.006 0.000 1.171 126 Q HN 0.986 nan 8.270 nan 0.000 0.381 127 G N 1.886 110.695 108.800 0.015 0.000 2.184 127 G HA2 -0.333 3.630 3.960 0.004 0.000 0.264 127 G HA3 -0.333 3.630 3.960 0.004 0.000 0.264 127 G C 0.808 175.714 174.900 0.011 0.000 0.975 127 G CA 0.261 45.368 45.100 0.011 0.000 0.642 127 G HN 0.667 nan 8.290 nan 0.000 0.536 128 c N 0.531 119.140 118.600 0.015 0.000 2.539 128 c HA 0.514 5.087 4.570 0.004 0.000 0.268 128 c C 2.345 176.442 174.090 0.010 0.000 1.395 128 c CA 0.695 57.031 56.329 0.011 0.000 1.757 128 c CB -0.996 41.520 42.510 0.010 0.000 1.851 128 c HN 2.103 nan 8.230 nan 0.000 0.545 129 G N 1.093 109.901 108.800 0.013 0.000 2.182 129 G HA2 -0.139 3.824 3.960 0.004 0.000 0.248 129 G HA3 -0.139 3.824 3.960 0.004 0.000 0.248 129 G C -0.004 174.905 174.900 0.014 0.000 1.042 129 G CA 0.566 45.674 45.100 0.013 0.000 0.775 129 G HN 0.973 nan 8.290 nan 0.000 0.501 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.314 62.300 0.023 0.000 1.235 130 V CB 0.000 31.838 31.823 0.025 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556