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 1ip2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAADR DATA SEQUENCE STDYGIFQIN 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 0.000 176.558 176.600 -0.069 0.000 0.988 1 K CA 0.000 56.212 56.287 -0.125 0.000 0.838 1 K CB 0.000 32.331 32.500 -0.281 0.000 1.064 2 V N 5.223 125.093 119.914 -0.073 0.000 2.311 2 V HA 0.394 4.517 4.120 0.005 0.000 0.275 2 V C -0.261 175.844 176.094 0.018 0.000 1.022 2 V CA -0.564 61.759 62.300 0.038 0.000 0.830 2 V CB 0.120 31.966 31.823 0.038 0.000 1.012 2 V HN 0.568 nan 8.190 nan 0.000 0.452 3 F N 2.439 122.399 119.950 0.016 0.000 2.496 3 F HA 0.230 4.760 4.527 0.004 0.000 0.344 3 F C 1.195 176.967 175.800 -0.047 0.000 1.155 3 F CA 0.194 58.165 58.000 -0.048 0.000 1.302 3 F CB 0.614 39.533 39.000 -0.135 0.000 1.159 3 F HN 0.448 nan 8.300 nan 0.000 0.595 4 E N 1.496 121.763 120.200 0.113 0.000 2.319 4 E HA 0.173 4.526 4.350 0.005 0.000 0.268 4 E C 0.976 177.523 176.600 -0.088 0.000 1.050 4 E CA -0.623 55.802 56.400 0.042 0.000 0.878 4 E CB 1.272 30.985 29.700 0.022 0.000 1.066 4 E HN 0.544 nan 8.360 nan 0.000 0.406 5 R N 1.430 121.848 120.500 -0.137 0.000 2.132 5 R HA -0.241 4.102 4.340 0.005 0.000 0.233 5 R C 1.854 178.039 176.300 -0.192 0.000 1.125 5 R CA 2.451 58.381 56.100 -0.283 0.000 0.914 5 R CB -0.551 29.728 30.300 -0.036 0.000 0.845 5 R HN 0.671 nan 8.270 nan 0.000 0.431 6 c N 0.570 119.127 118.600 -0.073 0.000 2.422 6 c HA -0.044 4.529 4.570 0.005 0.000 0.279 6 c C 2.570 176.639 174.090 -0.036 0.000 1.305 6 c CA 0.814 57.118 56.329 -0.042 0.000 1.757 6 c CB -0.918 41.584 42.510 -0.013 0.000 1.962 6 c HN 0.669 nan 8.230 nan 0.000 0.499 7 E N 0.686 120.879 120.200 -0.011 0.000 2.051 7 E HA -0.245 4.108 4.350 0.005 0.000 0.192 7 E C 2.070 178.697 176.600 0.044 0.000 0.991 7 E CA 1.229 57.661 56.400 0.054 0.000 0.799 7 E CB -0.219 29.550 29.700 0.116 0.000 0.748 7 E HN 0.503 nan 8.360 nan 0.000 0.449 8 L N 1.021 122.207 121.223 -0.061 0.000 2.046 8 L HA -0.080 4.263 4.340 0.005 0.000 0.208 8 L C 2.324 179.037 176.870 -0.262 0.000 1.077 8 L CA 2.192 56.813 54.840 -0.365 0.000 0.747 8 L CB -0.814 40.860 42.059 -0.641 0.000 0.896 8 L HN 0.195 nan 8.230 nan 0.000 0.432 9 A N -0.250 122.468 122.820 -0.170 0.000 1.883 9 A HA -0.254 4.069 4.320 0.005 0.000 0.217 9 A C 2.439 179.986 177.584 -0.061 0.000 1.186 9 A CA 2.079 54.065 52.037 -0.086 0.000 0.624 9 A CB -0.583 18.396 19.000 -0.034 0.000 0.822 9 A HN 0.531 nan 8.150 nan 0.000 0.444 10 R N -1.234 119.237 120.500 -0.047 0.000 2.092 10 R HA -0.058 4.285 4.340 0.005 0.000 0.231 10 R C 2.283 178.560 176.300 -0.039 0.000 1.119 10 R CA 1.612 57.696 56.100 -0.027 0.000 0.970 10 R CB -0.686 29.609 30.300 -0.008 0.000 0.864 10 R HN 0.541 nan 8.270 nan 0.000 0.440 11 T N 1.847 116.368 114.554 -0.055 0.000 2.708 11 T HA -0.106 4.247 4.350 0.005 0.000 0.266 11 T C 1.907 176.539 174.700 -0.113 0.000 1.037 11 T CA 1.129 63.192 62.100 -0.063 0.000 1.146 11 T CB -0.170 68.656 68.868 -0.069 0.000 0.865 11 T HN 0.125 nan 8.240 nan 0.000 0.435 12 L N 0.558 121.684 121.223 -0.161 0.000 2.046 12 L HA -0.091 4.252 4.340 0.005 0.000 0.208 12 L C 2.714 179.510 176.870 -0.123 0.000 1.077 12 L CA 1.352 56.089 54.840 -0.173 0.000 0.747 12 L CB -0.471 41.484 42.059 -0.172 0.000 0.896 12 L HN 0.212 nan 8.230 nan 0.000 0.432 13 K N 0.367 120.726 120.400 -0.069 0.000 2.057 13 K HA -0.217 4.106 4.320 0.005 0.000 0.207 13 K C 2.312 178.891 176.600 -0.036 0.000 1.049 13 K CA 1.349 57.617 56.287 -0.032 0.000 0.931 13 K CB 0.025 32.521 32.500 -0.007 0.000 0.714 13 K HN 0.045 nan 8.250 nan 0.000 0.440 14 R N 0.307 120.783 120.500 -0.040 0.000 2.120 14 R HA -0.017 4.326 4.340 0.005 0.000 0.234 14 R C 1.768 178.040 176.300 -0.046 0.000 1.123 14 R CA 1.060 57.141 56.100 -0.032 0.000 0.975 14 R CB -0.026 30.259 30.300 -0.025 0.000 0.866 14 R HN 0.209 nan 8.270 nan 0.000 0.446 15 L N -0.725 120.452 121.223 -0.077 0.000 2.612 15 L HA 0.204 4.547 4.340 0.005 0.000 0.230 15 L C 0.908 177.703 176.870 -0.124 0.000 1.140 15 L CA 0.399 55.176 54.840 -0.104 0.000 0.896 15 L CB 0.321 42.297 42.059 -0.139 0.000 1.065 15 L HN 0.486 nan 8.230 nan 0.000 0.447 16 G N -0.621 108.128 108.800 -0.084 0.000 2.137 16 G HA2 -0.280 3.683 3.960 0.005 0.000 0.237 16 G HA3 -0.280 3.683 3.960 0.005 0.000 0.237 16 G C 0.800 175.670 174.900 -0.050 0.000 1.002 16 G CA 0.211 45.284 45.100 -0.045 0.000 0.702 16 G HN 0.133 nan 8.290 nan 0.000 0.515 17 M N 0.203 119.724 119.600 -0.132 0.000 2.447 17 M HA 0.123 4.606 4.480 0.005 0.000 0.264 17 M C 0.931 177.314 176.300 0.139 0.000 1.095 17 M CA 0.320 55.506 55.300 -0.189 0.000 1.125 17 M CB -0.582 31.671 32.600 -0.578 0.000 1.389 17 M HN 0.263 nan 8.290 nan 0.000 0.459 18 D N 1.306 121.780 120.400 0.123 0.000 2.356 18 D HA 0.262 4.905 4.640 0.005 0.000 0.272 18 D C 1.158 177.570 176.300 0.186 0.000 1.337 18 D CA 1.215 55.319 54.000 0.173 0.000 0.970 18 D CB -0.025 40.837 40.800 0.102 0.000 1.092 18 D HN 0.579 nan 8.370 nan 0.000 0.516 19 G N 3.673 112.609 108.800 0.227 0.000 2.143 19 G HA2 -0.339 3.624 3.960 0.005 0.000 0.249 19 G HA3 -0.339 3.624 3.960 0.005 0.000 0.249 19 G C 0.266 175.268 174.900 0.169 0.000 0.981 19 G CA 0.170 45.361 45.100 0.152 0.000 0.665 19 G HN 0.606 nan 8.290 nan 0.000 0.528 20 Y N 2.289 122.706 120.300 0.195 0.000 2.650 20 Y HA 0.337 4.890 4.550 0.005 0.000 0.331 20 Y C 1.515 177.499 175.900 0.140 0.000 1.165 20 Y CA 0.405 58.605 58.100 0.166 0.000 1.473 20 Y CB 0.353 38.929 38.460 0.194 0.000 1.224 20 Y HN 0.363 nan 8.280 nan 0.000 0.533 21 R N 4.160 124.344 120.500 -0.525 0.000 3.416 21 R HA -0.217 4.126 4.340 0.005 0.000 0.263 21 R C 1.038 177.246 176.300 -0.154 0.000 1.053 21 R CA 0.987 56.874 56.100 -0.354 0.000 0.705 21 R CB -2.231 27.870 30.300 -0.332 0.000 1.124 21 R HN 1.427 nan 8.270 nan 0.000 0.444 22 G N -0.654 108.086 108.800 -0.099 0.000 2.184 22 G HA2 -0.335 3.628 3.960 0.005 0.000 0.264 22 G HA3 -0.335 3.628 3.960 0.005 0.000 0.264 22 G C 0.280 175.141 174.900 -0.065 0.000 0.975 22 G CA 0.390 45.451 45.100 -0.065 0.000 0.642 22 G HN 0.430 nan 8.290 nan 0.000 0.536 23 I N 2.570 123.103 120.570 -0.063 0.000 2.304 23 I HA 0.407 4.580 4.170 0.005 0.000 0.291 23 I C 1.197 177.295 176.117 -0.031 0.000 1.018 23 I CA -0.189 61.001 61.300 -0.184 0.000 1.260 23 I CB 1.457 39.134 38.000 -0.539 0.000 1.390 23 I HN 0.316 nan 8.210 nan 0.000 0.475 24 S N 5.467 121.152 115.700 -0.025 0.000 2.584 24 S HA 0.099 4.572 4.470 0.005 0.000 0.270 24 S C 1.002 175.703 174.600 0.168 0.000 1.346 24 S CA -0.619 57.630 58.200 0.082 0.000 1.018 24 S CB 1.079 64.321 63.200 0.070 0.000 0.899 24 S HN 0.599 nan 8.310 nan 0.000 0.542 25 L N 2.184 123.545 121.223 0.229 0.000 2.079 25 L HA 0.003 4.346 4.340 0.005 0.000 0.210 25 L C 2.703 179.711 176.870 0.231 0.000 1.081 25 L CA 2.341 57.350 54.840 0.281 0.000 0.752 25 L CB -1.491 40.669 42.059 0.169 0.000 0.896 25 L HN 0.979 nan 8.230 nan 0.000 0.433 26 A N -0.962 121.961 122.820 0.172 0.000 1.972 26 A HA -0.211 4.112 4.320 0.005 0.000 0.219 26 A C 2.137 179.800 177.584 0.132 0.000 1.169 26 A CA 1.806 53.952 52.037 0.181 0.000 0.635 26 A CB -0.660 18.456 19.000 0.195 0.000 0.810 26 A HN 0.596 nan 8.150 nan 0.000 0.446 27 N N -1.115 117.643 118.700 0.096 0.000 2.171 27 N HA -0.155 4.588 4.740 0.005 0.000 0.184 27 N C 1.634 177.149 175.510 0.009 0.000 1.021 27 N CA 1.356 54.455 53.050 0.080 0.000 0.854 27 N CB -0.326 38.154 38.487 -0.012 0.000 0.994 27 N HN 0.777 nan 8.380 nan 0.000 0.426 28 W N 1.157 122.451 121.300 -0.011 0.000 2.363 28 W HA 0.010 4.672 4.660 0.004 0.000 0.296 28 W C 2.400 178.923 176.519 0.006 0.000 1.212 28 W CA 0.115 57.420 57.345 -0.067 0.000 1.260 28 W CB -0.112 29.305 29.460 -0.073 0.000 1.131 28 W HN 0.006 nan 8.180 nan 0.000 0.530 29 M N -0.802 118.928 119.600 0.217 0.000 2.132 29 M HA -0.184 4.299 4.480 0.005 0.000 0.263 29 M C 2.213 178.459 176.300 -0.089 0.000 1.065 29 M CA 1.200 56.575 55.300 0.125 0.000 1.122 29 M CB -1.930 30.757 32.600 0.145 0.000 1.365 29 M HN 0.196 nan 8.290 nan 0.000 0.411 30 c N 0.604 118.969 118.600 -0.393 0.000 2.429 30 c HA -0.150 4.423 4.570 0.005 0.000 0.277 30 c C 2.815 176.856 174.090 -0.082 0.000 1.262 30 c CA 0.813 56.724 56.329 -0.697 0.000 1.733 30 c CB -1.245 40.965 42.510 -0.500 0.000 2.010 30 c HN 0.523 nan 8.230 nan 0.000 0.483 31 L N 2.096 123.360 121.223 0.069 0.000 1.994 31 L HA 0.061 4.404 4.340 0.005 0.000 0.208 31 L C 2.676 179.605 176.870 0.098 0.000 1.071 31 L CA 2.718 57.619 54.840 0.102 0.000 0.745 31 L CB -1.037 40.978 42.059 -0.074 0.000 0.892 31 L HN 0.333 nan 8.230 nan 0.000 0.431 32 A N -0.496 122.426 122.820 0.171 0.000 1.933 32 A HA -0.263 4.060 4.320 0.005 0.000 0.218 32 A C 2.317 179.854 177.584 -0.079 0.000 1.175 32 A CA 2.012 54.115 52.037 0.110 0.000 0.628 32 A CB -0.667 18.422 19.000 0.149 0.000 0.814 32 A HN 0.500 nan 8.150 nan 0.000 0.444 33 K N -0.699 119.566 120.400 -0.224 0.000 2.002 33 K HA -0.178 4.145 4.320 0.005 0.000 0.209 33 K C 1.596 177.809 176.600 -0.645 0.000 1.048 33 K CA 2.037 57.850 56.287 -0.790 0.000 0.930 33 K CB -0.686 31.412 32.500 -0.669 0.000 0.714 33 K HN 0.632 nan 8.250 nan 0.000 0.438 34 W N 1.112 122.325 121.300 -0.144 0.000 2.476 34 W HA 0.035 4.696 4.660 0.002 0.000 0.281 34 W C 2.132 178.628 176.519 -0.039 0.000 1.230 34 W CA 0.361 57.662 57.345 -0.074 0.000 1.287 34 W CB 0.165 29.598 29.460 -0.045 0.000 1.108 34 W HN 0.113 nan 8.180 nan 0.000 0.567 35 E N -0.284 120.006 120.200 0.150 0.000 2.072 35 E HA -0.120 4.233 4.350 0.005 0.000 0.190 35 E C 1.902 178.545 176.600 0.072 0.000 0.982 35 E CA 1.838 58.319 56.400 0.136 0.000 0.803 35 E CB -0.389 29.390 29.700 0.132 0.000 0.755 35 E HN 0.339 nan 8.360 nan 0.000 0.453 36 S N -2.626 113.065 115.700 -0.016 0.000 2.820 36 S HA 0.322 4.795 4.470 0.005 0.000 0.265 36 S C 1.223 175.760 174.600 -0.106 0.000 1.043 36 S CA 0.428 58.609 58.200 -0.033 0.000 1.245 36 S CB 0.970 64.163 63.200 -0.011 0.000 1.187 36 S HN 0.236 nan 8.310 nan 0.000 0.673 37 G N 1.498 110.138 108.800 -0.267 0.000 2.198 37 G HA2 -0.317 3.646 3.960 0.005 0.000 0.257 37 G HA3 -0.317 3.646 3.960 0.005 0.000 0.257 37 G C 0.248 174.985 174.900 -0.273 0.000 1.042 37 G CA 0.026 44.882 45.100 -0.407 0.000 0.791 37 G HN 1.050 nan 8.290 nan 0.000 0.502 38 Y N -3.029 117.234 120.300 -0.060 0.000 4.032 38 Y HA -0.247 4.307 4.550 0.006 0.000 0.230 38 Y C 0.915 176.850 175.900 0.057 0.000 1.202 38 Y CA 0.438 58.522 58.100 -0.026 0.000 1.878 38 Y CB -1.735 36.745 38.460 0.032 0.000 1.586 38 Y HN 0.581 nan 8.280 nan 0.000 0.673 39 N N 1.120 119.891 118.700 0.118 0.000 2.469 39 N HA 0.209 4.952 4.740 0.005 0.000 0.253 39 N C 0.831 176.385 175.510 0.074 0.000 0.970 39 N CA 0.219 53.327 53.050 0.096 0.000 0.940 39 N CB 1.310 39.824 38.487 0.046 0.000 1.128 39 N HN 0.217 nan 8.380 nan 0.000 0.503 40 T N 0.956 115.571 114.554 0.101 0.000 2.995 40 T HA -0.128 4.225 4.350 0.005 0.000 0.269 40 T C 1.332 176.075 174.700 0.073 0.000 1.091 40 T CA 0.864 63.011 62.100 0.079 0.000 1.128 40 T CB -0.092 68.844 68.868 0.114 0.000 0.891 40 T HN 0.675 nan 8.240 nan 0.000 0.492 41 R N 1.269 121.807 120.500 0.064 0.000 2.359 41 R HA 0.589 4.932 4.340 0.005 0.000 0.231 41 R C 0.713 177.054 176.300 0.069 0.000 0.913 41 R CA -0.091 56.050 56.100 0.069 0.000 1.075 41 R CB -0.175 30.154 30.300 0.047 0.000 1.087 41 R HN 0.312 nan 8.270 nan 0.000 0.515 42 A N 1.652 124.509 122.820 0.062 0.000 2.488 42 A HA 0.300 4.623 4.320 0.005 0.000 0.249 42 A C 0.171 177.783 177.584 0.046 0.000 1.083 42 A CA 0.417 52.483 52.037 0.048 0.000 0.768 42 A CB 0.307 19.332 19.000 0.042 0.000 1.017 42 A HN 0.559 nan 8.150 nan 0.000 0.496 43 T N -0.217 114.341 114.554 0.007 0.000 2.903 43 T HA 0.646 4.998 4.350 0.005 0.000 0.299 43 T C -0.910 173.757 174.700 -0.055 0.000 1.093 43 T CA -0.868 61.182 62.100 -0.082 0.000 1.002 43 T CB 1.595 70.383 68.868 -0.134 0.000 1.127 43 T HN 0.667 nan 8.240 nan 0.000 0.488 44 N N 0.789 119.436 118.700 -0.089 0.000 2.549 44 N HA 0.322 5.065 4.740 0.005 0.000 0.290 44 N C -1.892 173.623 175.510 0.009 0.000 1.122 44 N CA -0.663 52.383 53.050 -0.007 0.000 0.885 44 N CB 1.308 39.807 38.487 0.020 0.000 1.455 44 N HN 0.799 nan 8.380 nan 0.000 0.521 45 Y N 3.086 123.344 120.300 -0.071 0.000 2.335 45 Y HA 0.395 4.948 4.550 0.004 0.000 0.331 45 Y C -0.430 175.459 175.900 -0.018 0.000 1.094 45 Y CA -0.318 57.750 58.100 -0.053 0.000 1.253 45 Y CB 0.683 39.121 38.460 -0.036 0.000 1.203 45 Y HN 0.462 nan 8.280 nan 0.000 0.508 46 N N 6.008 124.325 118.700 -0.637 0.000 2.699 46 N HA 0.201 4.944 4.740 0.005 0.000 0.232 46 N C 0.430 175.465 175.510 -0.791 0.000 1.027 46 N CA 0.277 53.034 53.050 -0.489 0.000 0.920 46 N CB 1.676 40.016 38.487 -0.246 0.000 1.148 46 N HN 0.901 nan 8.380 nan 0.000 0.509 47 A N 2.197 124.641 122.820 -0.627 0.000 1.948 47 A HA -0.193 4.130 4.320 0.005 0.000 0.220 47 A C 2.150 179.621 177.584 -0.188 0.000 1.177 47 A CA 2.064 53.893 52.037 -0.347 0.000 0.636 47 A CB -0.324 18.673 19.000 -0.006 0.000 0.815 47 A HN 0.618 nan 8.150 nan 0.000 0.449 48 A N 0.126 122.855 122.820 -0.152 0.000 1.978 48 A HA -0.133 4.190 4.320 0.005 0.000 0.220 48 A C 1.597 179.132 177.584 -0.082 0.000 1.170 48 A CA 2.033 54.019 52.037 -0.084 0.000 0.636 48 A CB -0.281 18.684 19.000 -0.058 0.000 0.810 48 A HN 0.705 nan 8.150 nan 0.000 0.448 49 D N -3.398 116.924 120.400 -0.129 0.000 2.539 49 D HA 0.057 4.700 4.640 0.005 0.000 0.232 49 D C 0.436 176.675 176.300 -0.101 0.000 1.256 49 D CA -0.097 53.847 54.000 -0.093 0.000 0.810 49 D CB -0.395 40.363 40.800 -0.070 0.000 1.090 49 D HN 0.352 nan 8.370 nan 0.000 0.519 50 R N 0.100 120.502 120.500 -0.165 0.000 3.776 50 R HA -0.128 4.215 4.340 0.005 0.000 0.312 50 R C -0.205 176.093 176.300 -0.003 0.000 1.181 50 R CA 1.025 57.096 56.100 -0.049 0.000 0.836 50 R CB -2.878 27.463 30.300 0.067 0.000 1.324 50 R HN 0.511 nan 8.270 nan 0.000 0.501 51 S N -1.138 114.490 115.700 -0.120 0.000 2.704 51 S HA 0.776 5.249 4.470 0.005 0.000 0.305 51 S C 0.011 174.603 174.600 -0.013 0.000 1.107 51 S CA -0.579 57.605 58.200 -0.026 0.000 0.993 51 S CB 3.017 66.177 63.200 -0.067 0.000 1.110 51 S HN 0.094 nan 8.310 nan 0.000 0.534 52 T N 1.392 115.990 114.554 0.073 0.000 2.909 52 T HA 0.507 4.860 4.350 0.005 0.000 0.299 52 T C -1.770 172.875 174.700 -0.091 0.000 1.073 52 T CA -0.709 61.364 62.100 -0.046 0.000 0.999 52 T CB 1.471 70.243 68.868 -0.161 0.000 1.098 52 T HN 0.643 nan 8.240 nan 0.000 0.477 53 D N 1.529 121.841 120.400 -0.146 0.000 2.193 53 D HA 0.408 5.051 4.640 0.005 0.000 0.244 53 D C -0.944 175.271 176.300 -0.141 0.000 1.064 53 D CA -0.006 54.007 54.000 0.022 0.000 0.845 53 D CB 1.213 42.076 40.800 0.106 0.000 1.148 53 D HN 0.429 nan 8.370 nan 0.000 0.464 54 Y N 0.249 120.658 120.300 0.183 0.000 2.409 54 Y HA 0.494 5.048 4.550 0.006 0.000 0.343 54 Y C 1.153 177.138 175.900 0.143 0.000 0.973 54 Y CA -0.391 57.798 58.100 0.149 0.000 1.064 54 Y CB 2.164 40.707 38.460 0.137 0.000 1.207 54 Y HN 0.646 nan 8.280 nan 0.000 0.452 55 G N 1.976 110.927 108.800 0.252 0.000 2.693 55 G HA2 -0.313 3.650 3.960 0.005 0.000 0.226 55 G HA3 -0.313 3.650 3.960 0.005 0.000 0.226 55 G C 0.653 175.588 174.900 0.058 0.000 1.354 55 G CA 0.018 45.205 45.100 0.145 0.000 0.873 55 G HN 0.867 nan 8.290 nan 0.000 0.562 56 I N -0.482 120.040 120.570 -0.080 0.000 2.335 56 I HA 0.015 4.188 4.170 0.005 0.000 0.251 56 I C 2.043 177.968 176.117 -0.320 0.000 1.129 56 I CA 1.824 62.967 61.300 -0.262 0.000 1.402 56 I CB -0.150 37.575 38.000 -0.459 0.000 1.069 56 I HN 0.408 nan 8.210 nan 0.000 0.424 57 F N 0.135 120.123 119.950 0.063 0.000 2.695 57 F HA 0.189 4.720 4.527 0.005 0.000 0.303 57 F C 0.574 176.508 175.800 0.224 0.000 1.091 57 F CA -0.511 57.509 58.000 0.033 0.000 1.300 57 F CB 0.288 39.307 39.000 0.031 0.000 1.071 57 F HN -0.043 nan 8.300 nan 0.000 0.578 58 Q N 1.421 121.430 119.800 0.348 0.000 2.443 58 Q HA -0.204 4.139 4.340 0.005 0.000 0.337 58 Q C -0.314 175.971 176.000 0.475 0.000 1.401 58 Q CA 0.668 56.681 55.803 0.350 0.000 0.943 58 Q CB -1.794 27.116 28.738 0.288 0.000 1.177 58 Q HN 0.525 nan 8.270 nan 0.000 0.394 59 I N 1.131 121.991 120.570 0.483 0.000 2.496 59 I HA 0.065 4.238 4.170 0.005 0.000 0.285 59 I C 1.268 177.669 176.117 0.473 0.000 1.080 59 I CA 0.007 61.576 61.300 0.449 0.000 1.404 59 I CB 0.592 38.816 38.000 0.375 0.000 1.403 59 I HN 0.170 nan 8.210 nan 0.000 0.539 60 N N 3.792 122.803 118.700 0.518 0.000 2.514 60 N HA 0.019 4.762 4.740 0.005 0.000 0.277 60 N C 0.985 176.741 175.510 0.410 0.000 1.126 60 N CA -0.110 53.220 53.050 0.467 0.000 0.978 60 N CB 1.326 40.092 38.487 0.465 0.000 1.106 60 N HN 0.698 nan 8.380 nan 0.000 0.461 61 S N 3.317 119.191 115.700 0.291 0.000 2.507 61 S HA -0.106 4.367 4.470 0.005 0.000 0.235 61 S C 1.720 176.272 174.600 -0.080 0.000 0.988 61 S CA 0.418 58.722 58.200 0.174 0.000 0.944 61 S CB -0.008 63.359 63.200 0.278 0.000 0.762 61 S HN 0.688 nan 8.310 nan 0.000 0.526 62 R N 0.272 120.577 120.500 -0.324 0.000 2.115 62 R HA -0.058 4.285 4.340 0.005 0.000 0.230 62 R C 1.117 176.898 176.300 -0.865 0.000 1.111 62 R CA 1.722 57.383 56.100 -0.732 0.000 0.976 62 R CB -0.117 29.446 30.300 -1.228 0.000 0.870 62 R HN 0.682 nan 8.270 nan 0.000 0.445 63 Y N -4.254 115.851 120.300 -0.326 0.000 2.585 63 Y HA 0.229 4.782 4.550 0.004 0.000 0.272 63 Y C 1.245 176.687 175.900 -0.765 0.000 1.119 63 Y CA -0.828 56.858 58.100 -0.690 0.000 1.255 63 Y CB -0.345 37.418 38.460 -1.162 0.000 1.284 63 Y HN -0.017 nan 8.280 nan 0.000 0.499 64 W N 0.815 122.195 121.300 0.133 0.000 2.640 64 W HA 0.303 4.966 4.660 0.004 0.000 0.271 64 W C 0.532 177.047 176.519 -0.006 0.000 1.218 64 W CA 0.207 57.585 57.345 0.054 0.000 1.382 64 W CB 0.175 29.690 29.460 0.092 0.000 1.067 64 W HN 0.050 nan 8.180 nan 0.000 0.590 65 c N -0.483 118.224 118.600 0.178 0.000 3.080 65 c HA 0.674 5.247 4.570 0.005 0.000 0.307 65 c C -0.597 173.490 174.090 -0.005 0.000 1.311 65 c CA -1.370 54.996 56.329 0.061 0.000 1.533 65 c CB 0.956 43.483 42.510 0.029 0.000 1.970 65 c HN 0.179 nan 8.230 nan 0.000 0.467 66 N N 0.819 119.499 118.700 -0.033 0.000 2.419 66 N HA 0.506 5.249 4.740 0.005 0.000 0.277 66 N C -0.047 175.430 175.510 -0.054 0.000 1.006 66 N CA -0.110 52.920 53.050 -0.032 0.000 0.923 66 N CB 1.106 39.584 38.487 -0.015 0.000 1.140 66 N HN 0.860 nan 8.380 nan 0.000 0.488 67 D N 1.916 122.304 120.400 -0.020 0.000 2.503 67 D HA 0.196 4.839 4.640 0.005 0.000 0.218 67 D C 1.174 177.492 176.300 0.030 0.000 1.183 67 D CA 0.167 54.166 54.000 -0.000 0.000 0.827 67 D CB -0.397 40.454 40.800 0.084 0.000 1.034 67 D HN 0.697 nan 8.370 nan 0.000 0.510 68 G N 2.141 110.951 108.800 0.017 0.000 2.284 68 G HA2 -0.456 3.507 3.960 0.005 0.000 0.268 68 G HA3 -0.456 3.507 3.960 0.005 0.000 0.268 68 G C 1.007 175.923 174.900 0.026 0.000 0.980 68 G CA 1.146 46.257 45.100 0.017 0.000 0.631 68 G HN 0.630 nan 8.290 nan 0.000 0.548 69 K N -0.292 120.135 120.400 0.046 0.000 2.358 69 K HA 0.332 4.655 4.320 0.005 0.000 0.200 69 K C 0.044 176.680 176.600 0.061 0.000 1.030 69 K CA 0.443 56.762 56.287 0.053 0.000 1.097 69 K CB 0.409 32.948 32.500 0.064 0.000 0.862 69 K HN 0.202 nan 8.250 nan 0.000 0.534 70 T N 3.983 118.564 114.554 0.046 0.000 2.733 70 T HA 0.286 4.639 4.350 0.005 0.000 0.294 70 T C -2.604 172.087 174.700 -0.016 0.000 0.956 70 T CA -1.563 60.550 62.100 0.022 0.000 0.987 70 T CB 1.395 70.265 68.868 0.003 0.000 0.920 70 T HN 0.019 nan 8.240 nan 0.000 0.470 71 P HA 0.183 nan 4.420 nan 0.000 0.264 71 P C 1.086 178.354 177.300 -0.053 0.000 1.183 71 P CA 0.493 63.578 63.100 -0.026 0.000 0.763 71 P CB 0.241 31.930 31.700 -0.017 0.000 0.807 72 G N 2.119 110.892 108.800 -0.045 0.000 2.337 72 G HA2 -0.189 3.774 3.960 0.005 0.000 0.290 72 G HA3 -0.189 3.774 3.960 0.005 0.000 0.290 72 G C 0.532 175.379 174.900 -0.089 0.000 1.003 72 G CA 0.244 45.311 45.100 -0.056 0.000 0.825 72 G HN 0.847 nan 8.290 nan 0.000 0.509 73 A N -1.287 121.471 122.820 -0.102 0.000 2.304 73 A HA 0.855 5.178 4.320 0.005 0.000 0.271 73 A C 0.788 178.296 177.584 -0.126 0.000 1.091 73 A CA 0.256 52.201 52.037 -0.154 0.000 0.812 73 A CB 1.127 20.039 19.000 -0.148 0.000 1.056 73 A HN 1.797 nan 8.150 nan 0.000 0.489 74 V N -1.066 118.747 119.914 -0.167 0.000 3.204 74 V HA 0.757 4.880 4.120 0.005 0.000 0.316 74 V C -0.267 175.734 176.094 -0.155 0.000 1.160 74 V CA -0.858 61.358 62.300 -0.139 0.000 1.044 74 V CB 2.000 33.737 31.823 -0.144 0.000 1.136 74 V HN 0.822 nan 8.190 nan 0.000 0.455 75 N N 0.036 118.638 118.700 -0.164 0.000 2.752 75 N HA 0.508 5.250 4.740 0.005 0.000 0.260 75 N C 0.556 175.820 175.510 -0.410 0.000 1.562 75 N CA 0.210 53.151 53.050 -0.181 0.000 0.788 75 N CB 0.939 39.369 38.487 -0.095 0.000 1.192 75 N HN 1.008 nan 8.380 nan 0.000 0.503 76 A N 0.125 122.762 122.820 -0.305 0.000 2.019 76 A HA -0.109 4.214 4.320 0.005 0.000 0.219 76 A C 1.876 179.352 177.584 -0.179 0.000 1.164 76 A CA 1.213 53.082 52.037 -0.279 0.000 0.644 76 A CB -0.472 18.439 19.000 -0.149 0.000 0.805 76 A HN 0.643 nan 8.150 nan 0.000 0.449 77 c N -1.951 116.655 118.600 0.010 0.000 2.618 77 c HA 0.222 4.795 4.570 0.005 0.000 0.264 77 c C 0.637 174.770 174.090 0.072 0.000 1.334 77 c CA 0.081 56.469 56.329 0.098 0.000 1.731 77 c CB -1.899 40.713 42.510 0.170 0.000 1.852 77 c HN 0.798 nan 8.230 nan 0.000 0.566 78 H N -0.615 118.510 119.070 0.093 0.000 2.672 78 H HA -0.139 4.420 4.556 0.005 0.000 0.325 78 H C -0.460 174.893 175.328 0.042 0.000 1.158 78 H CA 0.399 56.479 56.048 0.053 0.000 1.134 78 H CB -1.560 28.228 29.762 0.044 0.000 1.553 78 H HN 0.469 nan 8.280 nan 0.000 0.419 79 L N -0.284 120.991 121.223 0.088 0.000 2.415 79 L HA 0.452 4.795 4.340 0.005 0.000 0.256 79 L C 0.275 177.153 176.870 0.012 0.000 1.010 79 L CA -0.975 53.898 54.840 0.054 0.000 0.826 79 L CB 2.192 44.281 42.059 0.049 0.000 1.405 79 L HN 0.246 nan 8.230 nan 0.000 0.410 80 S N -0.442 115.253 115.700 -0.009 0.000 2.580 80 S HA 0.088 4.561 4.470 0.005 0.000 0.274 80 S C 1.064 175.596 174.600 -0.113 0.000 1.329 80 S CA -0.648 57.522 58.200 -0.050 0.000 1.036 80 S CB 1.054 64.230 63.200 -0.039 0.000 0.919 80 S HN 0.709 nan 8.310 nan 0.000 0.515 81 c N 3.376 121.836 118.600 -0.234 0.000 2.419 81 c HA -0.021 4.552 4.570 0.005 0.000 0.283 81 c C 3.035 176.888 174.090 -0.395 0.000 1.373 81 c CA 1.012 57.042 56.329 -0.499 0.000 1.781 81 c CB -1.925 39.879 42.510 -1.177 0.000 1.886 81 c HN 1.004 nan 8.230 nan 0.000 0.520 82 S N 1.139 116.713 115.700 -0.210 0.000 2.383 82 S HA -0.152 4.321 4.470 0.005 0.000 0.229 82 S C 2.025 176.603 174.600 -0.037 0.000 1.030 82 S CA 1.536 59.687 58.200 -0.083 0.000 1.002 82 S CB -0.259 62.918 63.200 -0.038 0.000 0.829 82 S HN 0.647 nan 8.310 nan 0.000 0.467 83 A N 0.927 123.725 122.820 -0.038 0.000 2.070 83 A HA 0.124 4.447 4.320 0.005 0.000 0.220 83 A C 1.883 179.478 177.584 0.019 0.000 1.159 83 A CA 1.060 53.096 52.037 -0.002 0.000 0.656 83 A CB -0.550 18.453 19.000 0.004 0.000 0.800 83 A HN 0.614 nan 8.150 nan 0.000 0.453 84 L N -0.936 120.297 121.223 0.015 0.000 2.612 84 L HA 0.178 4.521 4.340 0.005 0.000 0.230 84 L C 0.865 177.799 176.870 0.105 0.000 1.140 84 L CA 0.068 54.953 54.840 0.075 0.000 0.896 84 L CB -0.056 42.074 42.059 0.118 0.000 1.065 84 L HN 0.315 nan 8.230 nan 0.000 0.447 85 L N -0.967 120.306 121.223 0.083 0.000 2.959 85 L HA 0.225 4.568 4.340 0.005 0.000 0.259 85 L C 0.465 177.373 176.870 0.063 0.000 1.185 85 L CA -0.147 54.752 54.840 0.099 0.000 0.998 85 L CB 0.269 42.403 42.059 0.124 0.000 1.337 85 L HN 0.265 nan 8.230 nan 0.000 0.555 86 Q N 0.060 119.890 119.800 0.050 0.000 2.312 86 Q HA 0.050 4.393 4.340 0.005 0.000 0.236 86 Q C 0.136 176.162 176.000 0.043 0.000 0.965 86 Q CA -0.476 55.349 55.803 0.037 0.000 0.894 86 Q CB 1.366 30.122 28.738 0.030 0.000 1.225 86 Q HN 0.009 nan 8.270 nan 0.000 0.478 87 D N 0.290 120.703 120.400 0.021 0.000 2.149 87 D HA -0.107 4.536 4.640 0.005 0.000 0.201 87 D C 0.197 176.532 176.300 0.058 0.000 0.972 87 D CA 0.934 54.936 54.000 0.003 0.000 0.835 87 D CB 0.052 40.818 40.800 -0.056 0.000 0.966 87 D HN 0.370 nan 8.370 nan 0.000 0.476 88 N N 1.293 120.022 118.700 0.048 0.000 2.420 88 N HA 0.004 4.747 4.740 0.005 0.000 0.262 88 N C 0.935 176.488 175.510 0.071 0.000 1.144 88 N CA -0.064 53.027 53.050 0.067 0.000 0.952 88 N CB 0.757 39.264 38.487 0.033 0.000 1.081 88 N HN 0.144 nan 8.380 nan 0.000 0.480 89 I N 1.437 122.059 120.570 0.087 0.000 3.735 89 I HA 0.166 4.339 4.170 0.005 0.000 0.310 89 I C 1.566 177.678 176.117 -0.009 0.000 1.270 89 I CA -0.251 61.060 61.300 0.019 0.000 1.207 89 I CB -0.032 37.925 38.000 -0.070 0.000 1.013 89 I HN 0.329 nan 8.210 nan 0.000 0.452 90 A N 2.163 124.980 122.820 -0.005 0.000 1.892 90 A HA -0.244 4.079 4.320 0.005 0.000 0.218 90 A C 1.928 179.499 177.584 -0.021 0.000 1.188 90 A CA 2.410 54.432 52.037 -0.025 0.000 0.631 90 A CB -0.642 18.348 19.000 -0.017 0.000 0.822 90 A HN 0.507 nan 8.150 nan 0.000 0.447 91 D N -0.171 120.230 120.400 0.003 0.000 2.117 91 D HA -0.023 4.620 4.640 0.005 0.000 0.198 91 D C 2.239 178.558 176.300 0.032 0.000 0.982 91 D CA 1.473 55.482 54.000 0.014 0.000 0.828 91 D CB -0.495 40.319 40.800 0.024 0.000 0.967 91 D HN 0.444 nan 8.370 nan 0.000 0.464 92 A N 0.680 123.532 122.820 0.053 0.000 1.933 92 A HA -0.123 4.200 4.320 0.005 0.000 0.218 92 A C 2.527 180.200 177.584 0.148 0.000 1.175 92 A CA 1.043 53.155 52.037 0.126 0.000 0.628 92 A CB -0.676 18.385 19.000 0.101 0.000 0.814 92 A HN 0.142 nan 8.150 nan 0.000 0.444 93 V N -0.284 119.659 119.914 0.048 0.000 2.358 93 V HA -0.212 3.911 4.120 0.005 0.000 0.246 93 V C 3.055 179.026 176.094 -0.205 0.000 1.047 93 V CA 1.800 64.040 62.300 -0.100 0.000 1.035 93 V CB -1.062 30.658 31.823 -0.172 0.000 0.658 93 V HN 0.616 nan 8.190 nan 0.000 0.452 94 A N -1.227 121.518 122.820 -0.125 0.000 1.908 94 A HA -0.310 4.013 4.320 0.005 0.000 0.218 94 A C 2.413 179.944 177.584 -0.088 0.000 1.181 94 A CA 2.256 54.223 52.037 -0.117 0.000 0.627 94 A CB -1.198 17.773 19.000 -0.047 0.000 0.818 94 A HN 0.607 nan 8.150 nan 0.000 0.445 95 c N -0.953 117.627 118.600 -0.033 0.000 2.466 95 c HA 0.189 4.762 4.570 0.005 0.000 0.278 95 c C 3.183 177.216 174.090 -0.095 0.000 1.288 95 c CA 1.014 57.337 56.329 -0.009 0.000 1.722 95 c CB -1.289 41.261 42.510 0.066 0.000 2.017 95 c HN 0.677 nan 8.230 nan 0.000 0.488 96 A N 0.172 122.928 122.820 -0.107 0.000 1.972 96 A HA -0.173 4.150 4.320 0.005 0.000 0.219 96 A C 2.194 179.725 177.584 -0.089 0.000 1.169 96 A CA 1.755 53.716 52.037 -0.125 0.000 0.635 96 A CB -0.526 18.118 19.000 -0.593 0.000 0.810 96 A HN 0.764 nan 8.150 nan 0.000 0.446 97 K N -0.922 119.329 120.400 -0.248 0.000 2.057 97 K HA -0.144 4.179 4.320 0.005 0.000 0.206 97 K C 2.328 178.954 176.600 0.042 0.000 1.050 97 K CA 1.378 57.530 56.287 -0.225 0.000 0.935 97 K CB -0.136 31.953 32.500 -0.685 0.000 0.715 97 K HN 0.331 nan 8.250 nan 0.000 0.439 98 R N 1.495 121.981 120.500 -0.024 0.000 2.083 98 R HA -0.117 4.226 4.340 0.005 0.000 0.237 98 R C 1.887 178.164 176.300 -0.040 0.000 1.137 98 R CA 1.502 57.628 56.100 0.044 0.000 0.951 98 R CB -0.938 29.414 30.300 0.087 0.000 0.851 98 R HN -0.030 nan 8.270 nan 0.000 0.434 99 V N 0.753 120.451 119.914 -0.360 0.000 2.252 99 V HA -0.265 3.858 4.120 0.005 0.000 0.249 99 V C 2.298 178.231 176.094 -0.269 0.000 1.056 99 V CA 2.043 63.876 62.300 -0.777 0.000 1.022 99 V CB -0.768 30.368 31.823 -1.145 0.000 0.641 99 V HN 0.483 nan 8.190 nan 0.000 0.445 100 V N -1.473 118.418 119.914 -0.037 0.000 3.305 100 V HA -0.050 4.073 4.120 0.005 0.000 0.269 100 V C 2.152 178.287 176.094 0.068 0.000 1.157 100 V CA 1.325 63.657 62.300 0.053 0.000 1.157 100 V CB -1.049 30.890 31.823 0.192 0.000 0.772 100 V HN 0.435 nan 8.190 nan 0.000 0.498 101 R N 0.332 120.892 120.500 0.100 0.000 2.236 101 R HA 0.078 4.421 4.340 0.005 0.000 0.208 101 R C 0.274 176.606 176.300 0.053 0.000 1.036 101 R CA 0.498 56.650 56.100 0.086 0.000 1.001 101 R CB -0.123 30.252 30.300 0.125 0.000 0.896 101 R HN 0.545 nan 8.270 nan 0.000 0.464 102 D N 0.158 120.592 120.400 0.056 0.000 2.358 102 D HA 0.046 4.689 4.640 0.005 0.000 0.244 102 D C -1.255 175.046 176.300 0.001 0.000 1.163 102 D CA -1.882 52.148 54.000 0.050 0.000 0.945 102 D CB 0.512 41.373 40.800 0.102 0.000 1.152 102 D HN -0.151 nan 8.370 nan 0.000 0.451 103 P HA -0.240 nan 4.420 nan 0.000 0.217 103 P C 0.990 178.265 177.300 -0.043 0.000 1.158 103 P CA 1.566 64.652 63.100 -0.024 0.000 0.887 103 P CB 0.280 31.968 31.700 -0.019 0.000 0.792 104 Q N -0.770 119.000 119.800 -0.051 0.000 2.226 104 Q HA -0.006 4.337 4.340 0.005 0.000 0.204 104 Q C 1.524 177.456 176.000 -0.113 0.000 0.975 104 Q CA 0.962 56.722 55.803 -0.072 0.000 0.866 104 Q CB -0.541 28.149 28.738 -0.079 0.000 0.915 104 Q HN 0.338 nan 8.270 nan 0.000 0.440 105 G N 1.104 109.834 108.800 -0.118 0.000 2.574 105 G HA2 -0.376 3.587 3.960 0.005 0.000 0.286 105 G HA3 -0.376 3.587 3.960 0.005 0.000 0.286 105 G C 0.491 175.256 174.900 -0.226 0.000 1.212 105 G CA 0.151 45.154 45.100 -0.161 0.000 0.979 105 G HN 0.349 nan 8.290 nan 0.000 0.557 106 I N 1.640 121.961 120.570 -0.414 0.000 2.567 106 I HA 0.010 4.183 4.170 0.005 0.000 0.257 106 I C 2.604 178.448 176.117 -0.455 0.000 1.184 106 I CA 1.815 62.743 61.300 -0.619 0.000 1.451 106 I CB -0.234 36.955 38.000 -1.352 0.000 1.089 106 I HN 0.484 nan 8.210 nan 0.000 0.441 107 R N 0.155 120.457 120.500 -0.330 0.000 2.328 107 R HA -0.015 4.328 4.340 0.005 0.000 0.207 107 R C 2.233 178.546 176.300 0.022 0.000 1.056 107 R CA 0.751 56.839 56.100 -0.021 0.000 1.016 107 R CB -0.399 29.913 30.300 0.021 0.000 0.872 107 R HN 0.457 nan 8.270 nan 0.000 0.471 108 A N 0.630 123.390 122.820 -0.099 0.000 1.978 108 A HA -0.137 4.186 4.320 0.005 0.000 0.220 108 A C 0.377 177.840 177.584 -0.201 0.000 1.170 108 A CA 0.698 52.581 52.037 -0.256 0.000 0.636 108 A CB -0.178 18.460 19.000 -0.603 0.000 0.810 108 A HN 0.297 nan 8.150 nan 0.000 0.448 109 W N 0.094 121.394 121.300 0.001 0.000 2.332 109 W HA 0.383 5.045 4.660 0.005 0.000 0.306 109 W C 0.633 177.235 176.519 0.139 0.000 1.149 109 W CA -0.770 56.624 57.345 0.082 0.000 1.271 109 W CB 1.123 30.645 29.460 0.103 0.000 1.243 109 W HN -0.014 nan 8.180 nan 0.000 0.459 110 V N 3.691 123.775 119.914 0.282 0.000 2.490 110 V HA -0.312 3.811 4.120 0.005 0.000 0.250 110 V C 2.287 178.491 176.094 0.184 0.000 1.061 110 V CA 2.408 64.826 62.300 0.197 0.000 1.064 110 V CB -0.987 30.907 31.823 0.118 0.000 0.670 110 V HN 0.723 nan 8.190 nan 0.000 0.461 111 A N -0.894 122.062 122.820 0.226 0.000 1.972 111 A HA -0.275 4.048 4.320 0.005 0.000 0.219 111 A C 1.933 179.581 177.584 0.107 0.000 1.169 111 A CA 1.812 53.932 52.037 0.138 0.000 0.635 111 A CB -0.812 18.307 19.000 0.197 0.000 0.810 111 A HN 0.759 nan 8.150 nan 0.000 0.446 112 W N 0.568 121.906 121.300 0.064 0.000 2.381 112 W HA -0.141 4.522 4.660 0.005 0.000 0.301 112 W C 2.252 178.753 176.519 -0.031 0.000 1.205 112 W CA 1.797 59.142 57.345 0.000 0.000 1.285 112 W CB -0.108 29.360 29.460 0.013 0.000 1.133 112 W HN 0.240 nan 8.180 nan 0.000 0.521 113 R N 0.236 120.822 120.500 0.143 0.000 2.081 113 R HA -0.182 4.161 4.340 0.005 0.000 0.235 113 R C 1.968 178.135 176.300 -0.221 0.000 1.131 113 R CA 1.988 58.051 56.100 -0.061 0.000 0.960 113 R CB -0.641 29.722 30.300 0.104 0.000 0.856 113 R HN 0.185 nan 8.270 nan 0.000 0.436 114 N N 0.186 118.784 118.700 -0.169 0.000 2.171 114 N HA -0.107 4.636 4.740 0.005 0.000 0.184 114 N C 1.203 176.503 175.510 -0.350 0.000 1.021 114 N CA 1.220 54.137 53.050 -0.222 0.000 0.854 114 N CB 0.026 38.404 38.487 -0.182 0.000 0.994 114 N HN 0.282 nan 8.380 nan 0.000 0.426 115 R N -1.060 119.164 120.500 -0.460 0.000 2.476 115 R HA 0.375 4.718 4.340 0.005 0.000 0.276 115 R C 0.759 176.784 176.300 -0.459 0.000 0.941 115 R CA 0.103 55.835 56.100 -0.612 0.000 1.088 115 R CB -0.192 29.339 30.300 -1.282 0.000 1.216 115 R HN 0.203 nan 8.270 nan 0.000 0.533 116 c N 0.122 118.373 118.600 -0.582 0.000 2.683 116 c HA 0.175 4.748 4.570 0.005 0.000 0.491 116 c C 1.142 174.737 174.090 -0.826 0.000 1.342 116 c CA -0.251 55.694 56.329 -0.641 0.000 2.476 116 c CB 0.113 42.128 42.510 -0.825 0.000 3.150 116 c HN 0.444 nan 8.230 nan 0.000 0.551 117 Q N 2.168 121.173 119.800 -1.326 0.000 2.286 117 Q HA 0.005 4.348 4.340 0.005 0.000 0.290 117 Q C -0.045 175.691 176.000 -0.440 0.000 1.049 117 Q CA 0.971 56.134 55.803 -1.066 0.000 0.923 117 Q CB -0.121 28.021 28.738 -0.994 0.000 1.183 117 Q HN 0.673 nan 8.270 nan 0.000 0.383 118 N N 1.796 120.352 118.700 -0.241 0.000 2.714 118 N HA -0.238 4.505 4.740 0.005 0.000 0.250 118 N C -1.065 174.379 175.510 -0.110 0.000 1.117 118 N CA 0.606 53.582 53.050 -0.124 0.000 0.719 118 N CB -0.437 37.987 38.487 -0.106 0.000 1.081 118 N HN 0.561 nan 8.380 nan 0.000 0.557 119 R N 0.138 120.568 120.500 -0.117 0.000 2.892 119 R HA 0.288 4.631 4.340 0.005 0.000 0.265 119 R C -0.802 175.497 176.300 -0.001 0.000 1.025 119 R CA -0.887 55.175 56.100 -0.063 0.000 0.982 119 R CB 0.911 31.165 30.300 -0.078 0.000 1.185 119 R HN -0.042 nan 8.270 nan 0.000 0.484 120 D N 2.060 122.475 120.400 0.024 0.000 2.374 120 D HA 0.053 4.696 4.640 0.005 0.000 0.240 120 D C 0.735 177.097 176.300 0.104 0.000 1.229 120 D CA -0.131 53.898 54.000 0.048 0.000 0.895 120 D CB 1.088 41.904 40.800 0.027 0.000 1.046 120 D HN 0.392 nan 8.370 nan 0.000 0.498 121 V N 1.946 121.953 119.914 0.154 0.000 3.596 121 V HA 0.210 4.333 4.120 0.005 0.000 0.289 121 V C 1.895 178.161 176.094 0.286 0.000 1.336 121 V CA -0.088 62.402 62.300 0.316 0.000 1.137 121 V CB -0.426 31.585 31.823 0.313 0.000 0.966 121 V HN 0.277 nan 8.190 nan 0.000 0.428 122 R N 1.884 122.470 120.500 0.143 0.000 2.105 122 R HA -0.223 4.120 4.340 0.005 0.000 0.239 122 R C 2.424 178.767 176.300 0.073 0.000 1.135 122 R CA 2.236 58.398 56.100 0.102 0.000 0.967 122 R CB -0.450 29.884 30.300 0.058 0.000 0.861 122 R HN 0.878 nan 8.270 nan 0.000 0.442 123 Q N -0.308 119.487 119.800 -0.009 0.000 2.248 123 Q HA -0.220 4.123 4.340 0.005 0.000 0.208 123 Q C 1.163 177.091 176.000 -0.120 0.000 0.984 123 Q CA 1.699 57.436 55.803 -0.110 0.000 0.875 123 Q CB -0.481 28.123 28.738 -0.223 0.000 0.910 123 Q HN 0.434 nan 8.270 nan 0.000 0.433 124 Y N 1.044 121.389 120.300 0.076 0.000 2.352 124 Y HA -0.078 4.474 4.550 0.004 0.000 0.292 124 Y C 2.178 178.113 175.900 0.058 0.000 1.136 124 Y CA 1.188 59.341 58.100 0.089 0.000 1.227 124 Y CB 0.305 38.841 38.460 0.127 0.000 0.991 124 Y HN 0.258 nan 8.280 nan 0.000 0.545 125 V N -3.600 116.418 119.914 0.174 0.000 3.477 125 V HA 0.221 4.344 4.120 0.005 0.000 0.297 125 V C 0.239 176.369 176.094 0.061 0.000 1.433 125 V CA -0.396 61.968 62.300 0.106 0.000 1.052 125 V CB -0.142 31.746 31.823 0.109 0.000 0.895 125 V HN -0.056 nan 8.190 nan 0.000 0.438 126 Q N 1.978 121.805 119.800 0.045 0.000 2.274 126 Q HA 0.401 4.744 4.340 0.005 0.000 0.280 126 Q C 1.414 177.424 176.000 0.017 0.000 1.047 126 Q CA 1.269 57.087 55.803 0.025 0.000 0.907 126 Q CB 0.571 29.316 28.738 0.010 0.000 1.171 126 Q HN 0.994 nan 8.270 nan 0.000 0.381 127 G N 1.824 110.634 108.800 0.016 0.000 2.179 127 G HA2 -0.323 3.640 3.960 0.005 0.000 0.260 127 G HA3 -0.323 3.640 3.960 0.005 0.000 0.260 127 G C 0.755 175.661 174.900 0.011 0.000 0.977 127 G CA 0.223 45.329 45.100 0.011 0.000 0.641 127 G HN 0.662 nan 8.290 nan 0.000 0.533 128 c N 0.563 119.172 118.600 0.015 0.000 2.618 128 c HA 0.526 5.099 4.570 0.005 0.000 0.264 128 c C 2.346 176.442 174.090 0.010 0.000 1.334 128 c CA 0.673 57.009 56.329 0.010 0.000 1.731 128 c CB -0.971 41.545 42.510 0.011 0.000 1.852 128 c HN 2.082 nan 8.230 nan 0.000 0.566 129 G N 1.151 109.959 108.800 0.014 0.000 2.160 129 G HA2 -0.164 3.799 3.960 0.005 0.000 0.244 129 G HA3 -0.164 3.799 3.960 0.005 0.000 0.244 129 G C 0.046 174.956 174.900 0.015 0.000 1.022 129 G CA 0.590 45.698 45.100 0.013 0.000 0.741 129 G HN 0.887 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.840 31.823 0.028 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556