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 1lyy_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNHGKT 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 0.000 176.642 176.600 0.070 0.000 0.988 1 K CA 0.000 56.289 56.287 0.004 0.000 0.838 1 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 2 V N 4.684 124.618 119.914 0.034 0.000 2.347 2 V HA 0.519 4.639 4.120 -0.000 0.000 0.280 2 V C -0.450 175.711 176.094 0.111 0.000 1.021 2 V CA -0.511 61.862 62.300 0.122 0.000 0.847 2 V CB 0.240 32.110 31.823 0.079 0.000 0.990 2 V HN 0.635 nan 8.190 nan 0.000 0.444 3 F N 2.550 122.514 119.950 0.023 0.000 2.429 3 F HA 0.340 4.867 4.527 -0.000 0.000 0.348 3 F C 1.009 176.786 175.800 -0.040 0.000 1.109 3 F CA -0.263 57.714 58.000 -0.039 0.000 1.232 3 F CB 0.668 39.594 39.000 -0.123 0.000 1.157 3 F HN 0.484 nan 8.300 nan 0.000 0.564 4 E N 1.560 121.817 120.200 0.095 0.000 2.373 4 E HA 0.181 4.531 4.350 -0.000 0.000 0.263 4 E C 1.147 177.700 176.600 -0.078 0.000 1.073 4 E CA -0.369 56.055 56.400 0.040 0.000 0.894 4 E CB 0.830 30.538 29.700 0.012 0.000 1.008 4 E HN 0.499 nan 8.360 nan 0.000 0.420 5 R N 1.543 121.966 120.500 -0.127 0.000 2.122 5 R HA -0.247 4.093 4.340 -0.000 0.000 0.236 5 R C 1.669 177.855 176.300 -0.191 0.000 1.129 5 R CA 2.341 58.265 56.100 -0.294 0.000 0.925 5 R CB -0.535 29.745 30.300 -0.034 0.000 0.850 5 R HN 0.706 nan 8.270 nan 0.000 0.431 6 c N 0.419 118.980 118.600 -0.064 0.000 2.422 6 c HA -0.057 4.513 4.570 -0.000 0.000 0.279 6 c C 2.523 176.602 174.090 -0.017 0.000 1.305 6 c CA 0.833 57.145 56.329 -0.028 0.000 1.757 6 c CB -0.934 41.575 42.510 -0.003 0.000 1.962 6 c HN 0.664 nan 8.230 nan 0.000 0.499 7 E N 0.739 120.941 120.200 0.003 0.000 2.051 7 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 7 E C 2.053 178.725 176.600 0.120 0.000 0.991 7 E CA 1.187 57.630 56.400 0.072 0.000 0.799 7 E CB -0.205 29.555 29.700 0.099 0.000 0.748 7 E HN 0.499 nan 8.360 nan 0.000 0.449 8 L N 0.889 122.131 121.223 0.030 0.000 2.056 8 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 8 L C 2.317 179.086 176.870 -0.168 0.000 1.078 8 L CA 2.119 56.836 54.840 -0.206 0.000 0.749 8 L CB -0.773 40.972 42.059 -0.524 0.000 0.901 8 L HN 0.209 nan 8.230 nan 0.000 0.433 9 A N -0.417 122.332 122.820 -0.117 0.000 1.908 9 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 9 A C 2.462 180.031 177.584 -0.025 0.000 1.181 9 A CA 1.960 53.968 52.037 -0.049 0.000 0.627 9 A CB -0.566 18.425 19.000 -0.015 0.000 0.818 9 A HN 0.500 nan 8.150 nan 0.000 0.445 10 R N -0.794 119.699 120.500 -0.013 0.000 2.075 10 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 10 R C 2.550 178.848 176.300 -0.004 0.000 1.126 10 R CA 1.870 57.971 56.100 0.001 0.000 0.963 10 R CB -0.662 29.646 30.300 0.014 0.000 0.858 10 R HN 0.790 nan 8.270 nan 0.000 0.435 11 T N -0.108 114.445 114.554 -0.001 0.000 2.708 11 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 11 T C 2.011 176.674 174.700 -0.062 0.000 1.037 11 T CA 1.028 63.124 62.100 -0.007 0.000 1.146 11 T CB -0.445 68.447 68.868 0.039 0.000 0.865 11 T HN 0.118 nan 8.240 nan 0.000 0.435 12 L N 0.290 121.455 121.223 -0.097 0.000 2.141 12 L HA 0.028 4.368 4.340 -0.000 0.000 0.209 12 L C 2.931 179.742 176.870 -0.099 0.000 1.094 12 L CA 1.153 55.919 54.840 -0.124 0.000 0.763 12 L CB -0.513 41.477 42.059 -0.115 0.000 0.908 12 L HN 0.208 nan 8.230 nan 0.000 0.437 13 K N 0.763 121.134 120.400 -0.047 0.000 2.057 13 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 13 K C 2.210 178.794 176.600 -0.027 0.000 1.050 13 K CA 1.342 57.617 56.287 -0.021 0.000 0.935 13 K CB -0.199 32.303 32.500 0.004 0.000 0.715 13 K HN 0.003 nan 8.250 nan 0.000 0.439 14 R N -0.087 120.397 120.500 -0.028 0.000 2.105 14 R HA -0.015 4.324 4.340 -0.000 0.000 0.239 14 R C 1.499 177.774 176.300 -0.041 0.000 1.135 14 R CA 1.325 57.411 56.100 -0.024 0.000 0.967 14 R CB -0.164 30.128 30.300 -0.014 0.000 0.861 14 R HN 0.209 nan 8.270 nan 0.000 0.442 15 L N -0.228 120.953 121.223 -0.070 0.000 2.612 15 L HA 0.190 4.530 4.340 -0.000 0.000 0.230 15 L C 0.893 177.681 176.870 -0.137 0.000 1.140 15 L CA 0.405 55.183 54.840 -0.103 0.000 0.896 15 L CB 0.363 42.345 42.059 -0.127 0.000 1.065 15 L HN 0.500 nan 8.230 nan 0.000 0.447 16 G N -0.319 108.423 108.800 -0.096 0.000 2.176 16 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 16 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 16 G C 0.824 175.664 174.900 -0.100 0.000 1.024 16 G CA 0.246 45.305 45.100 -0.069 0.000 0.755 16 G HN 0.154 nan 8.290 nan 0.000 0.507 17 M N 0.043 119.533 119.600 -0.184 0.000 2.388 17 M HA 0.118 4.598 4.480 -0.000 0.000 0.265 17 M C 0.929 177.253 176.300 0.040 0.000 1.088 17 M CA 0.392 55.508 55.300 -0.307 0.000 1.134 17 M CB -0.492 31.727 32.600 -0.635 0.000 1.384 17 M HN 0.263 nan 8.290 nan 0.000 0.447 18 D N 0.865 121.321 120.400 0.093 0.000 2.346 18 D HA 0.307 4.947 4.640 -0.000 0.000 0.260 18 D C 1.109 177.515 176.300 0.176 0.000 1.252 18 D CA 1.116 55.221 54.000 0.176 0.000 0.895 18 D CB 0.384 41.251 40.800 0.111 0.000 1.097 18 D HN 0.568 nan 8.370 nan 0.000 0.489 19 G N 3.676 112.607 108.800 0.217 0.000 2.175 19 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 19 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 19 G C 0.261 175.254 174.900 0.156 0.000 0.982 19 G CA 0.126 45.313 45.100 0.145 0.000 0.641 19 G HN 0.583 nan 8.290 nan 0.000 0.527 20 Y N 2.422 122.821 120.300 0.165 0.000 2.544 20 Y HA 0.399 4.949 4.550 -0.000 0.000 0.330 20 Y C 1.553 177.539 175.900 0.143 0.000 1.136 20 Y CA 0.506 58.687 58.100 0.136 0.000 1.417 20 Y CB 0.393 38.913 38.460 0.101 0.000 1.229 20 Y HN 0.307 nan 8.280 nan 0.000 0.532 21 R N 3.684 123.876 120.500 -0.514 0.000 3.863 21 R HA -0.206 4.134 4.340 -0.000 0.000 0.313 21 R C 0.951 177.171 176.300 -0.133 0.000 1.202 21 R CA 0.993 56.903 56.100 -0.317 0.000 0.852 21 R CB -2.265 27.922 30.300 -0.188 0.000 1.292 21 R HN 1.466 nan 8.270 nan 0.000 0.519 22 G N -0.165 108.584 108.800 -0.085 0.000 2.147 22 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 22 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 22 G C 0.184 175.058 174.900 -0.043 0.000 1.005 22 G CA 0.382 45.454 45.100 -0.047 0.000 0.713 22 G HN 0.392 nan 8.290 nan 0.000 0.515 23 I N 2.232 122.793 120.570 -0.015 0.000 2.312 23 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 23 I C 1.138 177.268 176.117 0.021 0.000 1.008 23 I CA -0.293 60.921 61.300 -0.144 0.000 1.226 23 I CB 1.548 39.266 38.000 -0.470 0.000 1.371 23 I HN 0.319 nan 8.210 nan 0.000 0.468 24 S N 5.427 121.129 115.700 0.003 0.000 2.589 24 S HA 0.120 4.590 4.470 -0.000 0.000 0.265 24 S C 1.008 175.729 174.600 0.201 0.000 1.342 24 S CA -0.629 57.636 58.200 0.108 0.000 1.005 24 S CB 1.074 64.323 63.200 0.082 0.000 0.909 24 S HN 0.618 nan 8.310 nan 0.000 0.555 25 L N 2.000 123.376 121.223 0.255 0.000 2.079 25 L HA -0.004 4.335 4.340 -0.000 0.000 0.210 25 L C 2.647 179.669 176.870 0.254 0.000 1.081 25 L CA 2.311 57.333 54.840 0.303 0.000 0.752 25 L CB -1.496 40.671 42.059 0.180 0.000 0.896 25 L HN 0.966 nan 8.230 nan 0.000 0.433 26 A N -0.526 122.410 122.820 0.193 0.000 1.883 26 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 26 A C 2.150 179.867 177.584 0.222 0.000 1.186 26 A CA 2.029 54.197 52.037 0.218 0.000 0.624 26 A CB -0.809 18.307 19.000 0.193 0.000 0.822 26 A HN 0.609 nan 8.150 nan 0.000 0.444 27 N N -1.036 117.748 118.700 0.139 0.000 2.104 27 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 27 N C 1.625 177.127 175.510 -0.012 0.000 1.024 27 N CA 1.609 54.714 53.050 0.091 0.000 0.853 27 N CB -0.448 38.029 38.487 -0.018 0.000 1.008 27 N HN 0.777 nan 8.380 nan 0.000 0.424 28 W N 0.982 122.305 121.300 0.038 0.000 2.363 28 W HA 0.017 4.677 4.660 -0.000 0.000 0.296 28 W C 2.420 178.975 176.519 0.061 0.000 1.212 28 W CA 0.134 57.474 57.345 -0.009 0.000 1.260 28 W CB -0.147 29.297 29.460 -0.026 0.000 1.131 28 W HN 0.009 nan 8.180 nan 0.000 0.530 29 M N -0.899 118.861 119.600 0.267 0.000 2.132 29 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 29 M C 2.199 178.493 176.300 -0.011 0.000 1.065 29 M CA 1.162 56.554 55.300 0.153 0.000 1.122 29 M CB -1.874 30.821 32.600 0.159 0.000 1.365 29 M HN 0.185 nan 8.290 nan 0.000 0.411 30 c N 0.494 119.029 118.600 -0.107 0.000 2.429 30 c HA -0.151 4.419 4.570 -0.000 0.000 0.277 30 c C 2.812 176.932 174.090 0.050 0.000 1.262 30 c CA 0.824 56.978 56.329 -0.292 0.000 1.733 30 c CB -1.230 41.286 42.510 0.010 0.000 2.010 30 c HN 0.522 nan 8.230 nan 0.000 0.483 31 L N 2.020 123.319 121.223 0.127 0.000 1.994 31 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 31 L C 2.689 179.624 176.870 0.108 0.000 1.071 31 L CA 2.681 57.599 54.840 0.130 0.000 0.745 31 L CB -0.977 41.067 42.059 -0.024 0.000 0.892 31 L HN 0.332 nan 8.230 nan 0.000 0.431 32 A N -0.540 122.354 122.820 0.122 0.000 1.940 32 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 32 A C 2.453 179.970 177.584 -0.112 0.000 1.176 32 A CA 2.123 54.175 52.037 0.026 0.000 0.631 32 A CB -0.712 18.300 19.000 0.020 0.000 0.814 32 A HN 0.553 nan 8.150 nan 0.000 0.446 33 K N -1.417 118.850 120.400 -0.222 0.000 2.002 33 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 33 K C 1.791 178.030 176.600 -0.603 0.000 1.048 33 K CA 1.886 57.744 56.287 -0.714 0.000 0.930 33 K CB -0.322 31.714 32.500 -0.774 0.000 0.714 33 K HN 0.636 nan 8.250 nan 0.000 0.438 34 W N 1.417 122.591 121.300 -0.209 0.000 2.518 34 W HA -0.008 4.652 4.660 -0.000 0.000 0.273 34 W C 2.179 178.652 176.519 -0.076 0.000 1.247 34 W CA 0.171 57.442 57.345 -0.124 0.000 1.288 34 W CB 0.160 29.572 29.460 -0.081 0.000 1.107 34 W HN 0.143 nan 8.180 nan 0.000 0.586 35 E N -0.382 119.892 120.200 0.124 0.000 2.112 35 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 35 E C 1.856 178.468 176.600 0.019 0.000 0.979 35 E CA 1.802 58.267 56.400 0.109 0.000 0.814 35 E CB -0.306 29.482 29.700 0.147 0.000 0.762 35 E HN 0.359 nan 8.360 nan 0.000 0.460 36 S N -2.542 113.114 115.700 -0.074 0.000 2.733 36 S HA 0.295 4.765 4.470 -0.000 0.000 0.270 36 S C 1.266 175.759 174.600 -0.177 0.000 1.062 36 S CA 0.449 58.590 58.200 -0.098 0.000 1.256 36 S CB 0.916 64.069 63.200 -0.077 0.000 1.187 36 S HN 0.230 nan 8.310 nan 0.000 0.666 37 G N 1.489 110.080 108.800 -0.348 0.000 2.221 37 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.265 37 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.265 37 G C 0.281 174.945 174.900 -0.392 0.000 1.041 37 G CA 0.155 44.943 45.100 -0.520 0.000 0.807 37 G HN 1.022 nan 8.290 nan 0.000 0.502 38 Y N -3.183 117.042 120.300 -0.125 0.000 4.490 38 Y HA -0.200 4.350 4.550 0.000 0.000 0.233 38 Y C 0.805 176.700 175.900 -0.007 0.000 1.101 38 Y CA 0.370 58.409 58.100 -0.102 0.000 2.010 38 Y CB -2.271 36.170 38.460 -0.031 0.000 1.622 38 Y HN 0.712 nan 8.280 nan 0.000 0.675 39 N N 0.939 119.682 118.700 0.071 0.000 2.424 39 N HA 0.276 5.016 4.740 -0.000 0.000 0.271 39 N C 1.030 176.567 175.510 0.046 0.000 0.985 39 N CA 0.375 53.471 53.050 0.076 0.000 0.921 39 N CB 1.306 39.808 38.487 0.024 0.000 1.149 39 N HN 0.234 nan 8.380 nan 0.000 0.492 40 T N 1.243 115.851 114.554 0.091 0.000 2.962 40 T HA -0.034 4.316 4.350 -0.000 0.000 0.270 40 T C 1.282 176.016 174.700 0.058 0.000 1.088 40 T CA 0.997 63.136 62.100 0.065 0.000 1.127 40 T CB -0.016 68.923 68.868 0.117 0.000 0.883 40 T HN 0.487 nan 8.240 nan 0.000 0.493 41 R N 1.169 121.701 120.500 0.052 0.000 2.310 41 R HA 0.488 4.828 4.340 -0.000 0.000 0.202 41 R C 0.884 177.200 176.300 0.026 0.000 0.933 41 R CA -0.007 56.121 56.100 0.048 0.000 1.054 41 R CB -0.036 30.288 30.300 0.041 0.000 0.985 41 R HN 0.468 nan 8.270 nan 0.000 0.489 42 A N 1.578 124.404 122.820 0.010 0.000 2.462 42 A HA 0.235 4.554 4.320 -0.000 0.000 0.243 42 A C 0.378 177.934 177.584 -0.047 0.000 1.076 42 A CA 0.362 52.390 52.037 -0.015 0.000 0.773 42 A CB 0.276 19.263 19.000 -0.022 0.000 1.010 42 A HN 0.268 nan 8.150 nan 0.000 0.493 43 T N 0.154 114.660 114.554 -0.080 0.000 3.041 43 T HA 0.667 5.017 4.350 -0.000 0.000 0.321 43 T C -0.991 173.634 174.700 -0.124 0.000 1.184 43 T CA -0.934 61.057 62.100 -0.181 0.000 1.050 43 T CB 1.140 69.874 68.868 -0.222 0.000 1.159 43 T HN 0.689 nan 8.240 nan 0.000 0.469 44 N N 0.339 118.953 118.700 -0.145 0.000 2.331 44 N HA 0.454 5.194 4.740 -0.000 0.000 0.280 44 N C -2.113 173.362 175.510 -0.059 0.000 1.155 44 N CA -0.893 52.120 53.050 -0.061 0.000 0.822 44 N CB 1.748 40.213 38.487 -0.038 0.000 1.619 44 N HN 0.771 nan 8.380 nan 0.000 0.476 45 Y N 1.631 121.891 120.300 -0.067 0.000 2.359 45 Y HA 0.383 4.933 4.550 0.001 0.000 0.334 45 Y C -0.504 175.382 175.900 -0.023 0.000 1.058 45 Y CA -0.393 57.677 58.100 -0.050 0.000 1.244 45 Y CB 0.455 38.897 38.460 -0.031 0.000 1.187 45 Y HN 0.476 nan 8.280 nan 0.000 0.510 46 N N 5.058 123.281 118.700 -0.796 0.000 2.501 46 N HA 0.280 5.020 4.740 -0.000 0.000 0.245 46 N C 0.430 175.508 175.510 -0.721 0.000 0.974 46 N CA 0.405 53.139 53.050 -0.527 0.000 0.941 46 N CB 1.358 39.686 38.487 -0.266 0.000 1.122 46 N HN 0.905 nan 8.380 nan 0.000 0.507 47 A N 3.594 126.160 122.820 -0.423 0.000 1.892 47 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 47 A C 1.938 179.451 177.584 -0.119 0.000 1.188 47 A CA 2.171 54.116 52.037 -0.154 0.000 0.631 47 A CB -1.278 17.739 19.000 0.028 0.000 0.822 47 A HN 0.686 nan 8.150 nan 0.000 0.447 48 G N -0.519 108.223 108.800 -0.096 0.000 2.446 48 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 48 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 48 G C 1.065 175.927 174.900 -0.062 0.000 1.168 48 G CA 1.316 46.387 45.100 -0.049 0.000 0.771 48 G HN 0.484 nan 8.290 nan 0.000 0.551 49 D N 0.627 120.956 120.400 -0.119 0.000 2.347 49 D HA -0.011 4.629 4.640 -0.000 0.000 0.215 49 D C 1.310 177.529 176.300 -0.135 0.000 0.976 49 D CA 0.283 54.216 54.000 -0.111 0.000 0.884 49 D CB -0.147 40.582 40.800 -0.117 0.000 0.915 49 D HN 0.542 nan 8.370 nan 0.000 0.526 50 R N -0.163 120.241 120.500 -0.161 0.000 3.405 50 R HA -0.186 4.154 4.340 -0.000 0.000 0.258 50 R C -0.448 175.867 176.300 0.025 0.000 1.030 50 R CA 0.736 56.827 56.100 -0.014 0.000 0.691 50 R CB -3.199 27.132 30.300 0.052 0.000 1.093 50 R HN 0.303 nan 8.270 nan 0.000 0.448 51 S N -2.472 113.150 115.700 -0.131 0.000 2.655 51 S HA 0.480 4.950 4.470 -0.000 0.000 0.266 51 S C -0.495 174.053 174.600 -0.087 0.000 1.149 51 S CA -0.858 57.349 58.200 0.013 0.000 0.818 51 S CB 1.947 65.144 63.200 -0.005 0.000 1.130 51 S HN 0.133 nan 8.310 nan 0.000 0.476 52 T N 1.991 116.566 114.554 0.036 0.000 2.882 52 T HA 0.548 4.897 4.350 -0.000 0.000 0.287 52 T C -1.170 173.431 174.700 -0.164 0.000 0.992 52 T CA -0.235 61.802 62.100 -0.104 0.000 1.076 52 T CB 0.490 69.242 68.868 -0.194 0.000 0.961 52 T HN 0.508 nan 8.240 nan 0.000 0.490 53 D N 1.446 121.684 120.400 -0.269 0.000 2.168 53 D HA 0.342 4.982 4.640 -0.000 0.000 0.246 53 D C -0.885 175.186 176.300 -0.382 0.000 1.050 53 D CA -0.151 53.767 54.000 -0.136 0.000 0.857 53 D CB 0.868 41.649 40.800 -0.033 0.000 1.169 53 D HN 0.420 nan 8.370 nan 0.000 0.453 54 Y N 0.897 121.244 120.300 0.079 0.000 2.335 54 Y HA 0.483 5.033 4.550 -0.000 0.000 0.338 54 Y C 1.340 177.295 175.900 0.092 0.000 0.977 54 Y CA -0.275 57.868 58.100 0.071 0.000 1.114 54 Y CB 1.622 40.122 38.460 0.067 0.000 1.182 54 Y HN 0.631 nan 8.280 nan 0.000 0.463 55 G N 2.353 111.232 108.800 0.131 0.000 2.569 55 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.259 55 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.259 55 G C 0.842 175.745 174.900 0.004 0.000 1.263 55 G CA 0.337 45.484 45.100 0.078 0.000 0.928 55 G HN 0.682 nan 8.290 nan 0.000 0.572 56 I N -0.714 119.790 120.570 -0.111 0.000 2.194 56 I HA -0.027 4.143 4.170 -0.000 0.000 0.246 56 I C 2.237 178.121 176.117 -0.388 0.000 1.093 56 I CA 2.241 63.337 61.300 -0.340 0.000 1.355 56 I CB -0.205 37.432 38.000 -0.606 0.000 1.046 56 I HN 0.381 nan 8.210 nan 0.000 0.413 57 F N -0.033 119.965 119.950 0.081 0.000 2.695 57 F HA 0.215 4.742 4.527 -0.000 0.000 0.303 57 F C 0.844 176.842 175.800 0.330 0.000 1.091 57 F CA -0.335 57.748 58.000 0.138 0.000 1.300 57 F CB -0.326 38.765 39.000 0.151 0.000 1.071 57 F HN -0.033 nan 8.300 nan 0.000 0.578 58 Q N 0.703 120.713 119.800 0.351 0.000 2.452 58 Q HA -0.212 4.128 4.340 -0.000 0.000 0.318 58 Q C -0.551 175.657 176.000 0.346 0.000 1.386 58 Q CA 0.409 56.384 55.803 0.286 0.000 0.872 58 Q CB -1.847 27.037 28.738 0.244 0.000 1.151 58 Q HN 0.207 nan 8.270 nan 0.000 0.417 59 I N 1.731 122.521 120.570 0.366 0.000 2.529 59 I HA 0.019 4.189 4.170 -0.000 0.000 0.284 59 I C 1.097 177.423 176.117 0.349 0.000 1.082 59 I CA -0.570 60.914 61.300 0.308 0.000 1.406 59 I CB 0.715 38.880 38.000 0.274 0.000 1.405 59 I HN 0.269 nan 8.210 nan 0.000 0.548 60 N N 3.019 121.938 118.700 0.364 0.000 2.530 60 N HA 0.124 4.864 4.740 -0.000 0.000 0.277 60 N C 0.499 176.212 175.510 0.338 0.000 1.168 60 N CA -0.178 53.073 53.050 0.335 0.000 0.979 60 N CB 0.762 39.367 38.487 0.196 0.000 1.141 60 N HN 0.504 nan 8.380 nan 0.000 0.459 61 S N 0.790 116.653 115.700 0.272 0.000 2.558 61 S HA 0.001 4.471 4.470 -0.000 0.000 0.217 61 S C 1.595 176.216 174.600 0.035 0.000 0.975 61 S CA -0.149 58.146 58.200 0.159 0.000 0.912 61 S CB -0.286 63.022 63.200 0.180 0.000 0.776 61 S HN 0.687 nan 8.310 nan 0.000 0.526 62 R N 0.053 120.514 120.500 -0.065 0.000 2.066 62 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 62 R C 1.092 177.134 176.300 -0.430 0.000 1.131 62 R CA 1.768 57.675 56.100 -0.322 0.000 0.955 62 R CB -0.148 29.810 30.300 -0.571 0.000 0.851 62 R HN 0.533 nan 8.270 nan 0.000 0.432 63 Y N -3.315 116.850 120.300 -0.226 0.000 2.589 63 Y HA 0.156 4.706 4.550 0.000 0.000 0.271 63 Y C 1.175 176.697 175.900 -0.630 0.000 1.107 63 Y CA -0.506 57.265 58.100 -0.548 0.000 1.273 63 Y CB -0.112 37.765 38.460 -0.971 0.000 1.266 63 Y HN 0.053 nan 8.280 nan 0.000 0.504 64 W N -0.182 121.220 121.300 0.170 0.000 2.640 64 W HA 0.263 4.923 4.660 0.000 0.000 0.271 64 W C 0.512 177.072 176.519 0.069 0.000 1.218 64 W CA 0.147 57.558 57.345 0.110 0.000 1.382 64 W CB -0.015 29.505 29.460 0.100 0.000 1.067 64 W HN -0.028 nan 8.180 nan 0.000 0.590 65 c N -0.298 118.436 118.600 0.224 0.000 2.889 65 c HA 0.567 5.137 4.570 -0.000 0.000 0.307 65 c C -0.310 173.797 174.090 0.028 0.000 1.251 65 c CA -1.355 55.032 56.329 0.096 0.000 1.593 65 c CB 1.065 43.593 42.510 0.030 0.000 2.104 65 c HN 0.180 nan 8.230 nan 0.000 0.476 66 N N 0.951 119.647 118.700 -0.006 0.000 2.414 66 N HA 0.249 4.989 4.740 -0.000 0.000 0.256 66 N C -1.151 174.349 175.510 -0.017 0.000 1.029 66 N CA 0.209 53.252 53.050 -0.010 0.000 0.948 66 N CB 0.333 38.803 38.487 -0.029 0.000 1.102 66 N HN 0.966 nan 8.380 nan 0.000 0.496 67 H N 2.463 121.471 119.070 -0.103 0.000 2.552 67 H HA 0.415 4.971 4.556 -0.000 0.000 0.311 67 H C 0.886 176.187 175.328 -0.045 0.000 1.071 67 H CA 0.634 56.615 56.048 -0.111 0.000 1.307 67 H CB 0.520 30.234 29.762 -0.079 0.000 1.416 67 H HN 0.791 nan 8.280 nan 0.000 0.464 68 G N 4.712 113.226 108.800 -0.477 0.000 2.272 68 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.280 68 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.280 68 G C 0.388 175.186 174.900 -0.170 0.000 1.067 68 G CA 0.824 45.706 45.100 -0.363 0.000 0.902 68 G HN 1.265 nan 8.290 nan 0.000 0.500 69 K N -2.217 118.113 120.400 -0.117 0.000 3.071 69 K HA -0.207 4.113 4.320 -0.000 0.000 0.262 69 K C 0.135 176.704 176.600 -0.051 0.000 0.977 69 K CA 1.734 57.978 56.287 -0.071 0.000 0.721 69 K CB -2.544 29.920 32.500 -0.060 0.000 1.293 69 K HN 0.764 nan 8.250 nan 0.000 0.475 70 T N 1.696 116.223 114.554 -0.046 0.000 2.799 70 T HA 0.127 4.477 4.350 -0.000 0.000 0.296 70 T C -1.255 173.437 174.700 -0.014 0.000 0.947 70 T CA -1.027 61.058 62.100 -0.025 0.000 1.141 70 T CB 1.277 70.138 68.868 -0.011 0.000 0.891 70 T HN 0.151 nan 8.240 nan 0.000 0.533 71 P HA -0.007 nan 4.420 nan 0.000 0.215 71 P C 1.193 178.494 177.300 0.001 0.000 1.153 71 P CA 0.567 63.665 63.100 -0.004 0.000 0.853 71 P CB 0.104 31.802 31.700 -0.003 0.000 0.788 72 G N -0.772 108.028 108.800 -0.000 0.000 3.581 72 G HA2 0.422 4.382 3.960 -0.000 0.000 0.255 72 G HA3 0.422 4.382 3.960 -0.000 0.000 0.255 72 G C -0.115 174.786 174.900 0.002 0.000 1.121 72 G CA -0.045 45.056 45.100 0.002 0.000 1.739 72 G HN 0.326 nan 8.290 nan 0.000 0.646 73 A N -0.016 122.806 122.820 0.004 0.000 2.324 73 A HA 0.628 4.948 4.320 -0.000 0.000 0.330 73 A C 1.169 178.758 177.584 0.008 0.000 1.165 73 A CA -0.489 51.550 52.037 0.004 0.000 0.813 73 A CB 1.596 20.600 19.000 0.007 0.000 1.197 73 A HN 0.193 nan 8.150 nan 0.000 0.484 74 V N 2.010 121.924 119.914 0.001 0.000 2.307 74 V HA -0.171 3.948 4.120 -0.000 0.000 0.245 74 V C 1.319 177.416 176.094 0.006 0.000 1.045 74 V CA 1.948 64.246 62.300 -0.004 0.000 1.024 74 V CB -1.104 30.716 31.823 -0.006 0.000 0.651 74 V HN 1.127 nan 8.190 nan 0.000 0.449 75 N N -0.582 118.128 118.700 0.017 0.000 2.688 75 N HA -0.260 4.480 4.740 -0.000 0.000 0.258 75 N C 0.728 176.302 175.510 0.108 0.000 1.016 75 N CA 0.796 53.886 53.050 0.067 0.000 0.747 75 N CB -0.863 37.662 38.487 0.063 0.000 0.895 75 N HN 0.510 nan 8.380 nan 0.000 0.543 76 A N -0.239 122.626 122.820 0.075 0.000 1.978 76 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 76 A C 2.302 180.062 177.584 0.294 0.000 1.170 76 A CA 1.614 53.730 52.037 0.131 0.000 0.636 76 A CB -0.433 18.539 19.000 -0.048 0.000 0.810 76 A HN 0.709 nan 8.150 nan 0.000 0.448 77 c N -1.370 117.437 118.600 0.346 0.000 2.697 77 c HA 0.206 4.776 4.570 -0.000 0.000 0.267 77 c C 0.989 175.224 174.090 0.242 0.000 1.278 77 c CA 0.230 56.727 56.329 0.279 0.000 1.708 77 c CB -1.739 40.925 42.510 0.257 0.000 1.860 77 c HN 0.781 nan 8.230 nan 0.000 0.589 78 H N 0.240 119.370 119.070 0.101 0.000 2.592 78 H HA -0.175 4.380 4.556 -0.000 0.000 0.323 78 H C -1.014 174.345 175.328 0.052 0.000 1.117 78 H CA 0.547 56.632 56.048 0.061 0.000 1.120 78 H CB -0.945 28.846 29.762 0.049 0.000 1.561 78 H HN 0.274 nan 8.280 nan 0.000 0.409 79 L N 1.467 122.651 121.223 -0.064 0.000 2.465 79 L HA 0.269 4.609 4.340 -0.000 0.000 0.257 79 L C 0.206 177.030 176.870 -0.077 0.000 0.988 79 L CA -0.227 54.563 54.840 -0.084 0.000 0.827 79 L CB 2.139 44.204 42.059 0.010 0.000 1.397 79 L HN 0.417 nan 8.230 nan 0.000 0.410 80 S N -0.674 114.975 115.700 -0.085 0.000 2.565 80 S HA 0.134 4.604 4.470 -0.000 0.000 0.276 80 S C 1.361 175.914 174.600 -0.079 0.000 1.326 80 S CA -0.619 57.536 58.200 -0.075 0.000 1.045 80 S CB 0.787 63.948 63.200 -0.064 0.000 0.918 80 S HN 0.665 nan 8.310 nan 0.000 0.505 81 c N 2.380 120.891 118.600 -0.147 0.000 2.403 81 c HA -0.128 4.442 4.570 -0.000 0.000 0.282 81 c C 3.128 177.104 174.090 -0.190 0.000 1.297 81 c CA 1.233 57.347 56.329 -0.358 0.000 1.785 81 c CB -2.000 39.956 42.510 -0.924 0.000 1.963 81 c HN 1.072 nan 8.230 nan 0.000 0.507 82 S N 1.757 117.427 115.700 -0.050 0.000 2.399 82 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 82 S C 1.959 176.585 174.600 0.044 0.000 1.022 82 S CA 1.271 59.494 58.200 0.038 0.000 0.983 82 S CB -0.534 62.693 63.200 0.045 0.000 0.803 82 S HN 0.659 nan 8.310 nan 0.000 0.480 83 A N 1.722 124.554 122.820 0.020 0.000 2.070 83 A HA 0.219 4.539 4.320 -0.000 0.000 0.220 83 A C 2.058 179.675 177.584 0.055 0.000 1.159 83 A CA 0.986 53.041 52.037 0.030 0.000 0.656 83 A CB -0.716 18.292 19.000 0.014 0.000 0.800 83 A HN 0.583 nan 8.150 nan 0.000 0.453 84 L N -0.899 120.367 121.223 0.071 0.000 2.612 84 L HA 0.166 4.506 4.340 -0.000 0.000 0.230 84 L C 1.037 177.985 176.870 0.131 0.000 1.140 84 L CA 0.082 54.990 54.840 0.113 0.000 0.896 84 L CB -0.091 42.064 42.059 0.160 0.000 1.065 84 L HN 0.317 nan 8.230 nan 0.000 0.447 85 L N -1.015 120.279 121.223 0.119 0.000 2.808 85 L HA 0.202 4.542 4.340 -0.000 0.000 0.246 85 L C 0.713 177.635 176.870 0.086 0.000 1.153 85 L CA -0.146 54.765 54.840 0.118 0.000 0.956 85 L CB 0.230 42.377 42.059 0.147 0.000 1.270 85 L HN 0.296 nan 8.230 nan 0.000 0.528 86 Q N 0.209 120.055 119.800 0.076 0.000 2.396 86 Q HA 0.029 4.369 4.340 -0.000 0.000 0.221 86 Q C 0.152 176.200 176.000 0.080 0.000 1.025 86 Q CA -0.312 55.530 55.803 0.065 0.000 0.946 86 Q CB 1.092 29.863 28.738 0.055 0.000 1.224 86 Q HN 0.089 nan 8.270 nan 0.000 0.539 87 D N 0.039 120.480 120.400 0.067 0.000 2.249 87 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 87 D C 0.168 176.540 176.300 0.119 0.000 0.962 87 D CA 0.733 54.780 54.000 0.078 0.000 0.860 87 D CB 0.030 40.838 40.800 0.014 0.000 0.955 87 D HN 0.333 nan 8.370 nan 0.000 0.505 88 N N 1.663 120.413 118.700 0.083 0.000 2.406 88 N HA 0.040 4.780 4.740 -0.000 0.000 0.251 88 N C 0.822 176.379 175.510 0.079 0.000 1.069 88 N CA -0.220 52.880 53.050 0.083 0.000 0.947 88 N CB 0.718 39.233 38.487 0.047 0.000 1.111 88 N HN 0.100 nan 8.380 nan 0.000 0.497 89 I N 1.202 121.823 120.570 0.084 0.000 3.749 89 I HA 0.229 4.399 4.170 -0.000 0.000 0.314 89 I C 1.414 177.538 176.117 0.012 0.000 1.267 89 I CA -0.250 61.068 61.300 0.030 0.000 1.169 89 I CB -0.026 37.936 38.000 -0.062 0.000 1.009 89 I HN 0.321 nan 8.210 nan 0.000 0.444 90 A N 1.900 124.727 122.820 0.012 0.000 1.892 90 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 90 A C 1.929 179.507 177.584 -0.009 0.000 1.188 90 A CA 2.321 54.352 52.037 -0.011 0.000 0.631 90 A CB -0.622 18.375 19.000 -0.005 0.000 0.822 90 A HN 0.488 nan 8.150 nan 0.000 0.447 91 D N -0.170 120.238 120.400 0.015 0.000 2.097 91 D HA -0.055 4.585 4.640 -0.000 0.000 0.195 91 D C 2.281 178.604 176.300 0.039 0.000 0.989 91 D CA 1.598 55.613 54.000 0.025 0.000 0.827 91 D CB -0.492 40.330 40.800 0.035 0.000 0.966 91 D HN 0.419 nan 8.370 nan 0.000 0.456 92 A N 0.503 123.365 122.820 0.070 0.000 1.933 92 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 92 A C 2.526 180.191 177.584 0.136 0.000 1.175 92 A CA 1.249 53.375 52.037 0.149 0.000 0.628 92 A CB -0.667 18.437 19.000 0.174 0.000 0.814 92 A HN 0.159 nan 8.150 nan 0.000 0.444 93 V N -0.315 119.624 119.914 0.041 0.000 2.358 93 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 93 V C 3.044 178.989 176.094 -0.248 0.000 1.047 93 V CA 1.763 63.974 62.300 -0.149 0.000 1.035 93 V CB -1.168 30.548 31.823 -0.179 0.000 0.658 93 V HN 0.610 nan 8.190 nan 0.000 0.452 94 A N -1.030 121.702 122.820 -0.146 0.000 1.908 94 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 94 A C 2.415 179.930 177.584 -0.116 0.000 1.181 94 A CA 2.203 54.158 52.037 -0.137 0.000 0.627 94 A CB -1.164 17.799 19.000 -0.061 0.000 0.818 94 A HN 0.613 nan 8.150 nan 0.000 0.445 95 c N -0.905 117.656 118.600 -0.066 0.000 2.457 95 c HA 0.234 4.803 4.570 -0.000 0.000 0.278 95 c C 3.120 177.117 174.090 -0.155 0.000 1.309 95 c CA 0.998 57.297 56.329 -0.049 0.000 1.735 95 c CB -1.261 41.271 42.510 0.037 0.000 1.992 95 c HN 0.662 nan 8.230 nan 0.000 0.493 96 A N 0.143 122.853 122.820 -0.183 0.000 1.969 96 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 96 A C 2.219 179.703 177.584 -0.167 0.000 1.169 96 A CA 1.531 53.446 52.037 -0.203 0.000 0.635 96 A CB -0.546 18.052 19.000 -0.671 0.000 0.810 96 A HN 0.741 nan 8.150 nan 0.000 0.445 97 K N -0.700 119.508 120.400 -0.319 0.000 2.057 97 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 97 K C 2.365 178.949 176.600 -0.026 0.000 1.049 97 K CA 1.535 57.641 56.287 -0.302 0.000 0.931 97 K CB -0.161 31.972 32.500 -0.612 0.000 0.714 97 K HN 0.482 nan 8.250 nan 0.000 0.440 98 R N 0.859 121.305 120.500 -0.088 0.000 2.081 98 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 98 R C 2.075 178.273 176.300 -0.170 0.000 1.131 98 R CA 1.267 57.340 56.100 -0.044 0.000 0.960 98 R CB -0.191 30.110 30.300 0.002 0.000 0.856 98 R HN -0.026 nan 8.270 nan 0.000 0.436 99 V N 1.091 120.722 119.914 -0.472 0.000 2.287 99 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 99 V C 2.396 178.362 176.094 -0.214 0.000 1.053 99 V CA 1.935 63.800 62.300 -0.726 0.000 1.027 99 V CB -0.507 30.765 31.823 -0.917 0.000 0.646 99 V HN 0.481 nan 8.190 nan 0.000 0.447 100 V N -1.249 118.699 119.914 0.057 0.000 2.913 100 V HA -0.104 4.016 4.120 -0.000 0.000 0.260 100 V C 2.251 178.404 176.094 0.097 0.000 1.098 100 V CA 1.434 63.824 62.300 0.152 0.000 1.121 100 V CB -1.038 30.973 31.823 0.314 0.000 0.714 100 V HN 0.435 nan 8.190 nan 0.000 0.487 101 R N 1.860 122.423 120.500 0.105 0.000 2.235 101 R HA 0.018 4.358 4.340 -0.000 0.000 0.213 101 R C 0.722 177.058 176.300 0.060 0.000 1.059 101 R CA 0.865 57.017 56.100 0.086 0.000 0.997 101 R CB -0.342 30.027 30.300 0.115 0.000 0.884 101 R HN 0.878 nan 8.270 nan 0.000 0.462 102 D N 0.288 120.728 120.400 0.066 0.000 2.383 102 D HA 0.023 4.663 4.640 -0.000 0.000 0.248 102 D C -1.350 174.966 176.300 0.026 0.000 1.170 102 D CA -2.000 52.040 54.000 0.067 0.000 0.977 102 D CB 0.196 41.078 40.800 0.136 0.000 1.120 102 D HN -0.234 nan 8.370 nan 0.000 0.481 103 P HA -0.262 nan 4.420 nan 0.000 0.218 103 P C 1.018 178.315 177.300 -0.005 0.000 1.146 103 P CA 1.704 64.803 63.100 -0.000 0.000 0.820 103 P CB -0.010 31.687 31.700 -0.005 0.000 0.778 104 Q N -0.960 118.837 119.800 -0.005 0.000 2.331 104 Q HA 0.189 4.529 4.340 -0.000 0.000 0.203 104 Q C 1.459 177.443 176.000 -0.028 0.000 0.944 104 Q CA 0.718 56.515 55.803 -0.010 0.000 0.892 104 Q CB -0.660 28.074 28.738 -0.006 0.000 0.983 104 Q HN 0.167 nan 8.270 nan 0.000 0.482 105 G N 2.073 110.854 108.800 -0.032 0.000 2.574 105 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.286 105 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.286 105 G C 0.488 175.357 174.900 -0.051 0.000 1.212 105 G CA 0.256 45.325 45.100 -0.051 0.000 0.979 105 G HN 0.365 nan 8.290 nan 0.000 0.557 106 I N 1.907 122.338 120.570 -0.232 0.000 2.493 106 I HA 0.044 4.214 4.170 -0.000 0.000 0.254 106 I C 2.737 178.756 176.117 -0.164 0.000 1.160 106 I CA 1.784 62.834 61.300 -0.417 0.000 1.445 106 I CB -0.289 36.948 38.000 -1.271 0.000 1.086 106 I HN 0.495 nan 8.210 nan 0.000 0.433 107 R N 0.305 120.754 120.500 -0.086 0.000 2.237 107 R HA -0.025 4.315 4.340 -0.000 0.000 0.219 107 R C 2.184 178.576 176.300 0.152 0.000 1.080 107 R CA 0.853 57.053 56.100 0.166 0.000 0.995 107 R CB -0.533 29.855 30.300 0.146 0.000 0.875 107 R HN 0.405 nan 8.270 nan 0.000 0.462 108 A N 0.760 123.606 122.820 0.043 0.000 2.084 108 A HA -0.138 4.182 4.320 -0.000 0.000 0.221 108 A C 0.362 177.865 177.584 -0.136 0.000 1.161 108 A CA 0.689 52.652 52.037 -0.124 0.000 0.653 108 A CB -0.219 18.545 19.000 -0.394 0.000 0.802 108 A HN 0.315 nan 8.150 nan 0.000 0.457 109 W N -0.124 121.221 121.300 0.076 0.000 2.291 109 W HA 0.383 5.043 4.660 0.000 0.000 0.312 109 W C 0.624 177.239 176.519 0.160 0.000 1.061 109 W CA -0.881 56.538 57.345 0.122 0.000 1.296 109 W CB 1.165 30.710 29.460 0.142 0.000 1.223 109 W HN -0.046 nan 8.180 nan 0.000 0.421 110 V N 3.789 123.865 119.914 0.269 0.000 2.332 110 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 110 V C 2.329 178.522 176.094 0.166 0.000 1.055 110 V CA 2.691 65.100 62.300 0.181 0.000 1.038 110 V CB -0.967 30.920 31.823 0.105 0.000 0.651 110 V HN 0.715 nan 8.190 nan 0.000 0.450 111 A N -1.088 121.855 122.820 0.206 0.000 1.978 111 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 111 A C 1.937 179.563 177.584 0.070 0.000 1.170 111 A CA 2.050 54.161 52.037 0.124 0.000 0.636 111 A CB -0.857 18.262 19.000 0.197 0.000 0.810 111 A HN 0.771 nan 8.150 nan 0.000 0.448 112 W N 0.778 122.112 121.300 0.057 0.000 2.379 112 W HA -0.154 4.506 4.660 -0.000 0.000 0.307 112 W C 2.333 178.828 176.519 -0.040 0.000 1.200 112 W CA 1.880 59.218 57.345 -0.012 0.000 1.297 112 W CB -0.162 29.297 29.460 -0.002 0.000 1.140 112 W HN 0.263 nan 8.180 nan 0.000 0.507 113 R N -0.029 120.502 120.500 0.051 0.000 2.096 113 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 113 R C 1.820 177.942 176.300 -0.297 0.000 1.127 113 R CA 1.693 57.697 56.100 -0.161 0.000 0.968 113 R CB -0.768 29.592 30.300 0.099 0.000 0.861 113 R HN 0.211 nan 8.270 nan 0.000 0.440 114 N N 0.035 118.605 118.700 -0.217 0.000 2.207 114 N HA -0.047 4.693 4.740 -0.000 0.000 0.182 114 N C 1.406 176.682 175.510 -0.391 0.000 1.020 114 N CA 1.026 53.927 53.050 -0.248 0.000 0.858 114 N CB 0.136 38.521 38.487 -0.171 0.000 0.991 114 N HN 0.084 nan 8.380 nan 0.000 0.427 115 R N -1.000 119.192 120.500 -0.513 0.000 2.404 115 R HA 0.341 4.681 4.340 -0.000 0.000 0.237 115 R C 0.874 176.842 176.300 -0.554 0.000 0.907 115 R CA 0.128 55.789 56.100 -0.731 0.000 1.063 115 R CB -0.150 29.310 30.300 -1.401 0.000 1.134 115 R HN 0.285 nan 8.270 nan 0.000 0.529 116 c N -0.554 117.691 118.600 -0.592 0.000 3.054 116 c HA 0.203 4.773 4.570 -0.000 0.000 0.527 116 c C 1.186 174.885 174.090 -0.652 0.000 1.347 116 c CA -0.501 55.517 56.329 -0.518 0.000 2.453 116 c CB 0.082 42.281 42.510 -0.519 0.000 3.406 116 c HN 0.363 nan 8.230 nan 0.000 0.562 117 Q N 2.382 121.488 119.800 -1.157 0.000 2.263 117 Q HA 0.022 4.362 4.340 -0.000 0.000 0.289 117 Q C -0.360 175.399 176.000 -0.401 0.000 1.061 117 Q CA 0.979 56.209 55.803 -0.955 0.000 0.927 117 Q CB -0.162 27.896 28.738 -1.133 0.000 1.154 117 Q HN 0.675 nan 8.270 nan 0.000 0.378 118 N N 2.420 120.996 118.700 -0.206 0.000 2.727 118 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 118 N C -1.220 174.223 175.510 -0.111 0.000 1.040 118 N CA 0.836 53.818 53.050 -0.114 0.000 0.712 118 N CB -0.444 37.979 38.487 -0.106 0.000 0.912 118 N HN 0.635 nan 8.380 nan 0.000 0.545 119 R N -0.860 119.585 120.500 -0.092 0.000 2.756 119 R HA 0.205 4.545 4.340 -0.000 0.000 0.273 119 R C -1.636 174.654 176.300 -0.016 0.000 1.030 119 R CA -0.930 55.131 56.100 -0.064 0.000 0.887 119 R CB 0.715 30.960 30.300 -0.092 0.000 1.274 119 R HN -0.031 nan 8.270 nan 0.000 0.461 120 D N 1.938 122.331 120.400 -0.011 0.000 2.441 120 D HA 0.027 4.667 4.640 -0.000 0.000 0.243 120 D C 1.259 177.553 176.300 -0.010 0.000 1.257 120 D CA 0.231 54.220 54.000 -0.019 0.000 1.027 120 D CB 0.771 41.537 40.800 -0.057 0.000 1.084 120 D HN 0.376 nan 8.370 nan 0.000 0.514 121 V N 1.124 121.091 119.914 0.089 0.000 3.129 121 V HA -0.025 4.095 4.120 -0.000 0.000 0.259 121 V C 2.160 178.326 176.094 0.119 0.000 1.116 121 V CA 0.463 62.920 62.300 0.262 0.000 1.127 121 V CB -0.390 31.625 31.823 0.319 0.000 0.742 121 V HN 0.336 nan 8.190 nan 0.000 0.474 122 R N 1.711 122.222 120.500 0.018 0.000 2.133 122 R HA -0.281 4.059 4.340 -0.000 0.000 0.247 122 R C 2.459 178.726 176.300 -0.055 0.000 1.151 122 R CA 2.515 58.616 56.100 0.002 0.000 0.971 122 R CB -0.406 29.891 30.300 -0.006 0.000 0.866 122 R HN 0.880 nan 8.270 nan 0.000 0.447 123 Q N -1.109 118.566 119.800 -0.207 0.000 2.291 123 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 123 Q C 1.193 177.084 176.000 -0.181 0.000 0.976 123 Q CA 1.463 57.120 55.803 -0.243 0.000 0.875 123 Q CB -0.380 28.147 28.738 -0.352 0.000 0.927 123 Q HN 0.471 nan 8.270 nan 0.000 0.450 124 Y N 1.327 121.678 120.300 0.086 0.000 2.373 124 Y HA -0.039 4.511 4.550 0.000 0.000 0.293 124 Y C 2.299 178.239 175.900 0.067 0.000 1.129 124 Y CA 0.881 59.041 58.100 0.100 0.000 1.226 124 Y CB -0.018 38.528 38.460 0.142 0.000 1.000 124 Y HN 0.187 nan 8.280 nan 0.000 0.549 125 V N -2.998 117.027 119.914 0.185 0.000 3.542 125 V HA 0.160 4.280 4.120 -0.000 0.000 0.296 125 V C 0.588 176.722 176.094 0.066 0.000 1.364 125 V CA -0.348 62.020 62.300 0.115 0.000 1.118 125 V CB -0.388 31.500 31.823 0.109 0.000 0.972 125 V HN 0.033 nan 8.190 nan 0.000 0.430 126 Q N 1.878 121.708 119.800 0.051 0.000 2.286 126 Q HA 0.249 4.589 4.340 -0.000 0.000 0.290 126 Q C 1.555 177.570 176.000 0.026 0.000 1.049 126 Q CA 1.600 57.418 55.803 0.025 0.000 0.923 126 Q CB 0.651 29.391 28.738 0.003 0.000 1.183 126 Q HN 0.972 nan 8.270 nan 0.000 0.383 127 G N 2.412 111.224 108.800 0.019 0.000 2.186 127 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.266 127 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.266 127 G C 0.953 175.863 174.900 0.017 0.000 0.982 127 G CA 0.508 45.618 45.100 0.016 0.000 0.670 127 G HN 0.699 nan 8.290 nan 0.000 0.533 128 c N 0.098 118.711 118.600 0.022 0.000 2.468 128 c HA 0.468 5.038 4.570 -0.000 0.000 0.277 128 c C 2.444 176.544 174.090 0.017 0.000 1.400 128 c CA 0.755 57.095 56.329 0.019 0.000 1.770 128 c CB -1.019 41.504 42.510 0.022 0.000 1.905 128 c HN 2.063 nan 8.230 nan 0.000 0.519 129 G N 1.151 109.963 108.800 0.019 0.000 2.221 129 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.265 129 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.265 129 G C 0.092 175.003 174.900 0.019 0.000 1.041 129 G CA 0.552 45.662 45.100 0.017 0.000 0.807 129 G HN 0.915 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 130 V CA 0.000 62.316 62.300 0.026 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556