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 1ge0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGGNT RATNYNAGDR 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 0.000 176.557 176.600 -0.071 0.000 0.988 1 K CA 0.000 56.218 56.287 -0.114 0.000 0.838 1 K CB 0.000 32.360 32.500 -0.233 0.000 1.064 2 V N 4.947 124.805 119.914 -0.093 0.000 2.313 2 V HA 0.411 4.535 4.120 0.006 0.000 0.278 2 V C -0.295 175.779 176.094 -0.034 0.000 1.017 2 V CA -0.618 61.673 62.300 -0.016 0.000 0.823 2 V CB 0.280 32.093 31.823 -0.018 0.000 1.010 2 V HN 0.586 nan 8.190 nan 0.000 0.443 3 F N 2.467 122.379 119.950 -0.063 0.000 2.506 3 F HA 0.224 4.754 4.527 0.005 0.000 0.351 3 F C 1.247 177.020 175.800 -0.045 0.000 1.136 3 F CA 0.259 58.225 58.000 -0.056 0.000 1.298 3 F CB 0.628 39.587 39.000 -0.069 0.000 1.145 3 F HN 0.461 nan 8.300 nan 0.000 0.593 4 E N 1.914 122.212 120.200 0.162 0.000 2.283 4 E HA 0.183 4.536 4.350 0.006 0.000 0.271 4 E C 0.912 177.588 176.600 0.126 0.000 1.031 4 E CA -0.672 55.784 56.400 0.094 0.000 0.868 4 E CB 1.363 31.092 29.700 0.048 0.000 1.094 4 E HN 0.568 nan 8.360 nan 0.000 0.401 5 R N 1.301 121.848 120.500 0.078 0.000 2.132 5 R HA -0.237 4.107 4.340 0.006 0.000 0.233 5 R C 1.898 178.244 176.300 0.077 0.000 1.125 5 R CA 2.532 58.676 56.100 0.073 0.000 0.914 5 R CB -0.556 29.781 30.300 0.061 0.000 0.845 5 R HN 0.669 nan 8.270 nan 0.000 0.431 6 c N 0.570 119.211 118.600 0.068 0.000 2.419 6 c HA -0.046 4.528 4.570 0.006 0.000 0.281 6 c C 2.552 176.689 174.090 0.078 0.000 1.336 6 c CA 0.816 57.184 56.329 0.064 0.000 1.770 6 c CB -0.967 41.572 42.510 0.049 0.000 1.929 6 c HN 0.678 nan 8.230 nan 0.000 0.509 7 E N 0.740 121.006 120.200 0.110 0.000 2.058 7 E HA -0.250 4.104 4.350 0.006 0.000 0.194 7 E C 2.057 178.787 176.600 0.216 0.000 0.997 7 E CA 1.224 57.722 56.400 0.164 0.000 0.801 7 E CB -0.207 29.606 29.700 0.188 0.000 0.746 7 E HN 0.506 nan 8.360 nan 0.000 0.450 8 L N 0.929 122.265 121.223 0.187 0.000 2.056 8 L HA -0.056 4.288 4.340 0.006 0.000 0.207 8 L C 2.312 179.126 176.870 -0.093 0.000 1.078 8 L CA 2.132 56.897 54.840 -0.125 0.000 0.749 8 L CB -0.797 41.094 42.059 -0.280 0.000 0.901 8 L HN 0.201 nan 8.230 nan 0.000 0.433 9 A N -0.265 122.552 122.820 -0.004 0.000 1.883 9 A HA -0.252 4.071 4.320 0.006 0.000 0.217 9 A C 2.445 180.037 177.584 0.014 0.000 1.186 9 A CA 2.049 54.097 52.037 0.018 0.000 0.624 9 A CB -0.587 18.445 19.000 0.053 0.000 0.822 9 A HN 0.511 nan 8.150 nan 0.000 0.444 10 R N -1.194 119.323 120.500 0.029 0.000 2.092 10 R HA -0.068 4.276 4.340 0.006 0.000 0.231 10 R C 2.288 178.597 176.300 0.016 0.000 1.119 10 R CA 1.669 57.786 56.100 0.029 0.000 0.970 10 R CB -0.667 29.658 30.300 0.041 0.000 0.864 10 R HN 0.553 nan 8.270 nan 0.000 0.440 11 T N 1.695 116.260 114.554 0.019 0.000 2.708 11 T HA -0.091 4.263 4.350 0.006 0.000 0.266 11 T C 1.887 176.550 174.700 -0.061 0.000 1.037 11 T CA 1.081 63.186 62.100 0.008 0.000 1.146 11 T CB -0.137 68.762 68.868 0.051 0.000 0.865 11 T HN 0.127 nan 8.240 nan 0.000 0.435 12 L N 0.570 121.728 121.223 -0.108 0.000 2.093 12 L HA -0.054 4.290 4.340 0.006 0.000 0.208 12 L C 2.706 179.516 176.870 -0.100 0.000 1.085 12 L CA 1.259 56.015 54.840 -0.141 0.000 0.755 12 L CB -0.459 41.513 42.059 -0.145 0.000 0.904 12 L HN 0.205 nan 8.230 nan 0.000 0.435 13 K N 0.420 120.796 120.400 -0.041 0.000 2.057 13 K HA -0.173 4.151 4.320 0.006 0.000 0.207 13 K C 2.310 178.900 176.600 -0.017 0.000 1.049 13 K CA 1.268 57.549 56.287 -0.011 0.000 0.931 13 K CB 0.038 32.547 32.500 0.016 0.000 0.714 13 K HN 0.183 nan 8.250 nan 0.000 0.440 14 R N 0.287 120.777 120.500 -0.017 0.000 2.120 14 R HA -0.064 4.279 4.340 0.006 0.000 0.234 14 R C 2.027 178.308 176.300 -0.031 0.000 1.123 14 R CA 1.042 57.134 56.100 -0.013 0.000 0.975 14 R CB -0.186 30.112 30.300 -0.003 0.000 0.866 14 R HN 0.242 nan 8.270 nan 0.000 0.446 15 L N -0.099 121.088 121.223 -0.061 0.000 2.610 15 L HA 0.115 4.458 4.340 0.006 0.000 0.232 15 L C 0.936 177.737 176.870 -0.115 0.000 1.149 15 L CA 0.375 55.160 54.840 -0.092 0.000 0.872 15 L CB 0.066 42.051 42.059 -0.124 0.000 0.992 15 L HN 0.442 nan 8.230 nan 0.000 0.447 16 G N -0.636 108.119 108.800 -0.075 0.000 2.149 16 G HA2 -0.277 3.686 3.960 0.006 0.000 0.235 16 G HA3 -0.277 3.686 3.960 0.006 0.000 0.235 16 G C 0.763 175.635 174.900 -0.045 0.000 1.018 16 G CA 0.175 45.253 45.100 -0.038 0.000 0.728 16 G HN 0.153 nan 8.290 nan 0.000 0.508 17 M N 0.154 119.677 119.600 -0.130 0.000 2.514 17 M HA 0.131 4.614 4.480 0.006 0.000 0.258 17 M C 0.835 177.215 176.300 0.133 0.000 1.119 17 M CA 0.252 55.433 55.300 -0.198 0.000 1.111 17 M CB -0.398 31.827 32.600 -0.625 0.000 1.390 17 M HN 0.245 nan 8.290 nan 0.000 0.475 18 D N 1.227 121.702 120.400 0.126 0.000 2.348 18 D HA 0.307 4.950 4.640 0.006 0.000 0.259 18 D C 1.146 177.557 176.300 0.185 0.000 1.296 18 D CA 1.062 55.169 54.000 0.178 0.000 0.931 18 D CB 0.045 40.911 40.800 0.110 0.000 1.067 18 D HN 0.568 nan 8.370 nan 0.000 0.503 19 G N 3.678 112.614 108.800 0.226 0.000 2.141 19 G HA2 -0.329 3.635 3.960 0.006 0.000 0.242 19 G HA3 -0.329 3.635 3.960 0.006 0.000 0.242 19 G C 0.256 175.249 174.900 0.156 0.000 0.982 19 G CA 0.079 45.268 45.100 0.149 0.000 0.662 19 G HN 0.586 nan 8.290 nan 0.000 0.527 20 Y N 2.579 122.986 120.300 0.178 0.000 2.650 20 Y HA 0.346 4.900 4.550 0.006 0.000 0.331 20 Y C 1.478 177.456 175.900 0.130 0.000 1.165 20 Y CA 0.396 58.587 58.100 0.152 0.000 1.473 20 Y CB 0.335 38.900 38.460 0.176 0.000 1.224 20 Y HN 0.356 nan 8.280 nan 0.000 0.533 21 R N 4.171 124.370 120.500 -0.501 0.000 3.416 21 R HA -0.211 4.133 4.340 0.006 0.000 0.263 21 R C 1.023 177.240 176.300 -0.138 0.000 1.053 21 R CA 0.948 56.853 56.100 -0.325 0.000 0.705 21 R CB -2.274 27.842 30.300 -0.306 0.000 1.124 21 R HN 1.416 nan 8.270 nan 0.000 0.444 22 G N -0.529 108.217 108.800 -0.089 0.000 2.168 22 G HA2 -0.334 3.629 3.960 0.006 0.000 0.263 22 G HA3 -0.334 3.629 3.960 0.006 0.000 0.263 22 G C 0.291 175.158 174.900 -0.055 0.000 0.977 22 G CA 0.459 45.525 45.100 -0.056 0.000 0.659 22 G HN 0.456 nan 8.290 nan 0.000 0.533 23 I N 2.403 122.947 120.570 -0.044 0.000 2.304 23 I HA 0.378 4.552 4.170 0.006 0.000 0.291 23 I C 1.205 177.312 176.117 -0.018 0.000 1.018 23 I CA -0.191 61.012 61.300 -0.163 0.000 1.260 23 I CB 1.410 39.132 38.000 -0.463 0.000 1.390 23 I HN 0.319 nan 8.210 nan 0.000 0.475 24 S N 5.593 121.279 115.700 -0.024 0.000 2.584 24 S HA 0.082 4.556 4.470 0.006 0.000 0.270 24 S C 0.996 175.694 174.600 0.163 0.000 1.346 24 S CA -0.623 57.625 58.200 0.080 0.000 1.018 24 S CB 1.129 64.370 63.200 0.068 0.000 0.899 24 S HN 0.613 nan 8.310 nan 0.000 0.542 25 L N 2.430 123.793 121.223 0.234 0.000 2.042 25 L HA 0.009 4.353 4.340 0.006 0.000 0.210 25 L C 2.664 179.673 176.870 0.232 0.000 1.076 25 L CA 2.413 57.426 54.840 0.289 0.000 0.749 25 L CB -1.512 40.655 42.059 0.179 0.000 0.893 25 L HN 0.970 nan 8.230 nan 0.000 0.432 26 A N -0.729 122.195 122.820 0.172 0.000 1.940 26 A HA -0.231 4.093 4.320 0.006 0.000 0.219 26 A C 2.148 179.813 177.584 0.135 0.000 1.176 26 A CA 1.886 54.032 52.037 0.183 0.000 0.631 26 A CB -0.748 18.368 19.000 0.193 0.000 0.814 26 A HN 0.622 nan 8.150 nan 0.000 0.446 27 N N -0.989 117.766 118.700 0.092 0.000 2.120 27 N HA -0.182 4.561 4.740 0.006 0.000 0.188 27 N C 1.659 177.158 175.510 -0.018 0.000 1.024 27 N CA 1.534 54.625 53.050 0.068 0.000 0.852 27 N CB -0.401 38.069 38.487 -0.030 0.000 1.003 27 N HN 0.779 nan 8.380 nan 0.000 0.424 28 W N 1.261 122.548 121.300 -0.023 0.000 2.358 28 W HA -0.017 4.646 4.660 0.005 0.000 0.303 28 W C 2.463 178.951 176.519 -0.052 0.000 1.208 28 W CA 0.182 57.471 57.345 -0.095 0.000 1.274 28 W CB -0.169 29.234 29.460 -0.096 0.000 1.138 28 W HN 0.013 nan 8.180 nan 0.000 0.515 29 M N -0.762 118.937 119.600 0.164 0.000 2.117 29 M HA -0.207 4.276 4.480 0.006 0.000 0.262 29 M C 2.217 178.359 176.300 -0.264 0.000 1.065 29 M CA 1.297 56.598 55.300 0.001 0.000 1.114 29 M CB -1.973 30.664 32.600 0.062 0.000 1.361 29 M HN 0.214 nan 8.290 nan 0.000 0.408 30 c N 0.612 118.934 118.600 -0.464 0.000 2.425 30 c HA -0.153 4.421 4.570 0.006 0.000 0.277 30 c C 2.815 176.831 174.090 -0.123 0.000 1.280 30 c CA 0.805 56.705 56.329 -0.715 0.000 1.744 30 c CB -1.251 40.979 42.510 -0.466 0.000 1.989 30 c HN 0.521 nan 8.230 nan 0.000 0.491 31 L N 1.995 123.229 121.223 0.018 0.000 1.994 31 L HA 0.073 4.417 4.340 0.006 0.000 0.208 31 L C 2.673 179.577 176.870 0.058 0.000 1.071 31 L CA 2.664 57.545 54.840 0.069 0.000 0.745 31 L CB -1.029 40.982 42.059 -0.080 0.000 0.892 31 L HN 0.335 nan 8.230 nan 0.000 0.431 32 A N -0.346 122.517 122.820 0.071 0.000 1.902 32 A HA -0.260 4.063 4.320 0.006 0.000 0.217 32 A C 2.319 179.839 177.584 -0.107 0.000 1.181 32 A CA 2.011 54.028 52.037 -0.033 0.000 0.623 32 A CB -0.674 18.247 19.000 -0.130 0.000 0.818 32 A HN 0.513 nan 8.150 nan 0.000 0.443 33 K N -0.796 119.501 120.400 -0.173 0.000 2.009 33 K HA -0.190 4.133 4.320 0.006 0.000 0.210 33 K C 1.579 177.941 176.600 -0.397 0.000 1.049 33 K CA 2.063 58.163 56.287 -0.312 0.000 0.929 33 K CB -0.688 31.561 32.500 -0.417 0.000 0.714 33 K HN 0.616 nan 8.250 nan 0.000 0.440 34 W N 0.985 122.261 121.300 -0.040 0.000 2.584 34 W HA 0.061 4.723 4.660 0.003 0.000 0.264 34 W C 2.063 178.593 176.519 0.018 0.000 1.264 34 W CA 0.264 57.607 57.345 -0.003 0.000 1.306 34 W CB 0.258 29.710 29.460 -0.013 0.000 1.110 34 W HN 0.128 nan 8.180 nan 0.000 0.606 35 E N -0.426 119.875 120.200 0.169 0.000 2.076 35 E HA -0.095 4.259 4.350 0.006 0.000 0.190 35 E C 1.903 178.554 176.600 0.086 0.000 0.979 35 E CA 1.765 58.252 56.400 0.144 0.000 0.807 35 E CB -0.322 29.448 29.700 0.116 0.000 0.761 35 E HN 0.314 nan 8.360 nan 0.000 0.454 36 S N -2.740 112.967 115.700 0.013 0.000 2.820 36 S HA 0.318 4.792 4.470 0.006 0.000 0.265 36 S C 1.287 175.861 174.600 -0.043 0.000 1.043 36 S CA 0.473 58.669 58.200 -0.008 0.000 1.245 36 S CB 0.971 64.155 63.200 -0.026 0.000 1.187 36 S HN 0.239 nan 8.310 nan 0.000 0.673 37 G N 1.252 109.997 108.800 -0.091 0.000 2.160 37 G HA2 0.162 4.126 3.960 0.006 0.000 0.251 37 G HA3 0.162 4.126 3.960 0.006 0.000 0.251 37 G C 1.227 176.084 174.900 -0.071 0.000 1.008 37 G CA 0.439 45.471 45.100 -0.114 0.000 0.724 37 G HN 1.987 nan 8.290 nan 0.000 0.514 38 G N -1.142 107.611 108.800 -0.079 0.000 2.136 38 G HA2 -0.211 3.752 3.960 0.006 0.000 0.242 38 G HA3 -0.211 3.752 3.960 0.006 0.000 0.242 38 G C 0.038 174.970 174.900 0.053 0.000 0.989 38 G CA 0.792 45.869 45.100 -0.038 0.000 0.682 38 G HN 1.750 nan 8.290 nan 0.000 0.522 39 N N 0.815 119.518 118.700 0.004 0.000 2.439 39 N HA 0.423 5.167 4.740 0.006 0.000 0.249 39 N C 1.719 177.238 175.510 0.016 0.000 1.003 39 N CA 0.487 53.551 53.050 0.024 0.000 0.942 39 N CB 0.978 39.469 38.487 0.007 0.000 1.115 39 N HN 0.322 nan 8.380 nan 0.000 0.505 40 T N 1.083 115.666 114.554 0.049 0.000 2.962 40 T HA -0.156 4.198 4.350 0.006 0.000 0.270 40 T C 1.304 176.030 174.700 0.045 0.000 1.088 40 T CA 0.907 63.030 62.100 0.037 0.000 1.127 40 T CB -0.128 68.786 68.868 0.077 0.000 0.883 40 T HN 0.690 nan 8.240 nan 0.000 0.493 41 R N 1.201 121.726 120.500 0.041 0.000 2.359 41 R HA 0.623 4.966 4.340 0.006 0.000 0.231 41 R C 0.689 177.021 176.300 0.053 0.000 0.913 41 R CA -0.159 55.973 56.100 0.054 0.000 1.075 41 R CB -0.156 30.167 30.300 0.039 0.000 1.087 41 R HN 0.311 nan 8.270 nan 0.000 0.515 42 A N 1.606 124.452 122.820 0.042 0.000 2.498 42 A HA 0.320 4.644 4.320 0.006 0.000 0.239 42 A C 0.099 177.702 177.584 0.030 0.000 1.068 42 A CA 0.454 52.510 52.037 0.033 0.000 0.766 42 A CB 0.284 19.301 19.000 0.028 0.000 1.003 42 A HN 0.554 nan 8.150 nan 0.000 0.497 43 T N -0.325 114.228 114.554 -0.001 0.000 2.933 43 T HA 0.594 4.948 4.350 0.006 0.000 0.305 43 T C -0.965 173.709 174.700 -0.043 0.000 1.092 43 T CA -0.861 61.193 62.100 -0.077 0.000 1.008 43 T CB 1.489 70.288 68.868 -0.115 0.000 1.102 43 T HN 0.706 nan 8.240 nan 0.000 0.469 44 N N 0.946 119.607 118.700 -0.066 0.000 2.480 44 N HA 0.363 5.107 4.740 0.006 0.000 0.289 44 N C -1.767 173.757 175.510 0.022 0.000 1.073 44 N CA -0.713 52.340 53.050 0.006 0.000 0.885 44 N CB 1.304 39.808 38.487 0.029 0.000 1.421 44 N HN 0.805 nan 8.380 nan 0.000 0.503 45 Y N 3.103 123.369 120.300 -0.058 0.000 2.304 45 Y HA 0.412 4.965 4.550 0.005 0.000 0.328 45 Y C -0.439 175.453 175.900 -0.013 0.000 1.123 45 Y CA -0.428 57.645 58.100 -0.046 0.000 1.218 45 Y CB 0.752 39.193 38.460 -0.033 0.000 1.207 45 Y HN 0.480 nan 8.280 nan 0.000 0.495 46 N N 5.688 123.970 118.700 -0.697 0.000 2.609 46 N HA 0.209 4.953 4.740 0.006 0.000 0.234 46 N C 0.281 175.291 175.510 -0.834 0.000 1.001 46 N CA 0.205 52.941 53.050 -0.524 0.000 0.926 46 N CB 1.722 40.044 38.487 -0.276 0.000 1.130 46 N HN 0.881 nan 8.380 nan 0.000 0.510 47 A N 1.914 124.387 122.820 -0.579 0.000 2.019 47 A HA -0.060 4.264 4.320 0.006 0.000 0.219 47 A C 2.047 179.537 177.584 -0.157 0.000 1.164 47 A CA 1.826 53.689 52.037 -0.289 0.000 0.644 47 A CB -0.500 18.515 19.000 0.024 0.000 0.805 47 A HN 0.603 nan 8.150 nan 0.000 0.449 48 G N 0.426 109.139 108.800 -0.145 0.000 2.421 48 G HA2 -0.201 3.763 3.960 0.006 0.000 0.216 48 G HA3 -0.201 3.763 3.960 0.006 0.000 0.216 48 G C 1.044 175.896 174.900 -0.079 0.000 1.171 48 G CA 1.369 46.421 45.100 -0.080 0.000 0.775 48 G HN 0.695 nan 8.290 nan 0.000 0.543 49 D N -1.486 118.843 120.400 -0.119 0.000 2.513 49 D HA 0.067 4.711 4.640 0.006 0.000 0.222 49 D C 0.824 177.063 176.300 -0.103 0.000 1.210 49 D CA -0.563 53.383 54.000 -0.090 0.000 0.825 49 D CB -0.297 40.460 40.800 -0.070 0.000 1.037 49 D HN 0.262 nan 8.370 nan 0.000 0.506 50 R N 0.013 120.420 120.500 -0.155 0.000 3.641 50 R HA -0.152 4.192 4.340 0.006 0.000 0.286 50 R C -0.160 176.127 176.300 -0.021 0.000 1.153 50 R CA 1.008 57.071 56.100 -0.062 0.000 0.775 50 R CB -2.674 27.666 30.300 0.068 0.000 1.215 50 R HN 0.523 nan 8.270 nan 0.000 0.474 51 S N -1.429 114.186 115.700 -0.141 0.000 2.704 51 S HA 0.769 5.243 4.470 0.006 0.000 0.305 51 S C 0.011 174.598 174.600 -0.023 0.000 1.107 51 S CA -0.626 57.555 58.200 -0.032 0.000 0.993 51 S CB 2.894 66.061 63.200 -0.055 0.000 1.110 51 S HN 0.089 nan 8.310 nan 0.000 0.534 52 T N 1.536 116.135 114.554 0.076 0.000 2.912 52 T HA 0.489 4.843 4.350 0.006 0.000 0.299 52 T C -1.793 172.852 174.700 -0.093 0.000 1.052 52 T CA -0.741 61.333 62.100 -0.044 0.000 0.996 52 T CB 1.414 70.186 68.868 -0.160 0.000 1.070 52 T HN 0.636 nan 8.240 nan 0.000 0.465 53 D N 1.778 122.097 120.400 -0.136 0.000 2.198 53 D HA 0.385 5.029 4.640 0.006 0.000 0.245 53 D C -0.855 175.364 176.300 -0.135 0.000 1.079 53 D CA 0.008 54.023 54.000 0.025 0.000 0.854 53 D CB 1.130 41.990 40.800 0.099 0.000 1.148 53 D HN 0.434 nan 8.370 nan 0.000 0.456 54 Y N 0.259 120.662 120.300 0.172 0.000 2.409 54 Y HA 0.490 5.044 4.550 0.008 0.000 0.343 54 Y C 1.189 177.166 175.900 0.127 0.000 0.973 54 Y CA -0.350 57.832 58.100 0.137 0.000 1.064 54 Y CB 2.153 40.690 38.460 0.129 0.000 1.207 54 Y HN 0.651 nan 8.280 nan 0.000 0.452 55 G N 1.990 110.929 108.800 0.232 0.000 2.698 55 G HA2 -0.320 3.644 3.960 0.006 0.000 0.233 55 G HA3 -0.320 3.644 3.960 0.006 0.000 0.233 55 G C 0.692 175.602 174.900 0.018 0.000 1.352 55 G CA 0.055 45.225 45.100 0.117 0.000 0.879 55 G HN 0.885 nan 8.290 nan 0.000 0.567 56 I N -0.529 119.957 120.570 -0.139 0.000 2.335 56 I HA 0.006 4.180 4.170 0.006 0.000 0.251 56 I C 2.041 177.918 176.117 -0.400 0.000 1.129 56 I CA 1.872 62.961 61.300 -0.351 0.000 1.402 56 I CB -0.149 37.495 38.000 -0.592 0.000 1.069 56 I HN 0.407 nan 8.210 nan 0.000 0.424 57 F N 0.259 120.219 119.950 0.015 0.000 2.695 57 F HA 0.197 4.728 4.527 0.007 0.000 0.303 57 F C 0.562 176.479 175.800 0.195 0.000 1.091 57 F CA -0.508 57.483 58.000 -0.015 0.000 1.300 57 F CB 0.251 39.233 39.000 -0.029 0.000 1.071 57 F HN -0.038 nan 8.300 nan 0.000 0.578 58 Q N 1.427 121.418 119.800 0.319 0.000 2.443 58 Q HA -0.202 4.142 4.340 0.006 0.000 0.337 58 Q C -0.329 175.944 176.000 0.456 0.000 1.401 58 Q CA 0.673 56.673 55.803 0.329 0.000 0.943 58 Q CB -1.787 27.117 28.738 0.277 0.000 1.177 58 Q HN 0.530 nan 8.270 nan 0.000 0.394 59 I N 1.201 122.051 120.570 0.466 0.000 2.416 59 I HA 0.069 4.243 4.170 0.006 0.000 0.288 59 I C 1.279 177.666 176.117 0.450 0.000 1.051 59 I CA -0.045 61.516 61.300 0.434 0.000 1.375 59 I CB 0.593 38.811 38.000 0.362 0.000 1.407 59 I HN 0.171 nan 8.210 nan 0.000 0.516 60 N N 4.010 122.989 118.700 0.465 0.000 2.520 60 N HA -0.009 4.735 4.740 0.006 0.000 0.273 60 N C 1.051 176.799 175.510 0.398 0.000 1.155 60 N CA -0.035 53.267 53.050 0.419 0.000 0.967 60 N CB 1.243 39.952 38.487 0.371 0.000 1.092 60 N HN 0.709 nan 8.380 nan 0.000 0.457 61 S N 3.417 119.302 115.700 0.309 0.000 2.515 61 S HA -0.106 4.367 4.470 0.006 0.000 0.231 61 S C 1.738 176.323 174.600 -0.026 0.000 0.987 61 S CA 0.388 58.707 58.200 0.198 0.000 0.936 61 S CB -0.010 63.363 63.200 0.289 0.000 0.766 61 S HN 0.702 nan 8.310 nan 0.000 0.528 62 R N 0.146 120.537 120.500 -0.182 0.000 2.092 62 R HA -0.053 4.290 4.340 0.006 0.000 0.231 62 R C 1.048 176.883 176.300 -0.774 0.000 1.119 62 R CA 1.719 57.474 56.100 -0.574 0.000 0.970 62 R CB -0.153 29.575 30.300 -0.955 0.000 0.864 62 R HN 0.656 nan 8.270 nan 0.000 0.440 63 Y N -4.002 116.104 120.300 -0.322 0.000 2.512 63 Y HA 0.189 4.742 4.550 0.006 0.000 0.268 63 Y C 1.103 176.510 175.900 -0.822 0.000 1.102 63 Y CA -0.672 57.012 58.100 -0.694 0.000 1.261 63 Y CB 0.037 37.833 38.460 -1.108 0.000 1.250 63 Y HN 0.006 nan 8.280 nan 0.000 0.506 64 W N 0.143 121.509 121.300 0.110 0.000 2.735 64 W HA 0.298 4.961 4.660 0.006 0.000 0.264 64 W C 0.489 177.004 176.519 -0.005 0.000 1.233 64 W CA -0.031 57.341 57.345 0.045 0.000 1.408 64 W CB 0.276 29.780 29.460 0.073 0.000 1.038 64 W HN 0.003 nan 8.180 nan 0.000 0.603 65 c N -0.432 118.269 118.600 0.169 0.000 2.994 65 c HA 0.659 5.233 4.570 0.006 0.000 0.304 65 c C -0.593 173.488 174.090 -0.015 0.000 1.273 65 c CA -1.363 54.998 56.329 0.053 0.000 1.537 65 c CB 0.938 43.462 42.510 0.022 0.000 2.001 65 c HN 0.166 nan 8.230 nan 0.000 0.471 66 N N 1.068 119.741 118.700 -0.045 0.000 2.422 66 N HA 0.459 5.202 4.740 0.006 0.000 0.266 66 N C 0.141 175.614 175.510 -0.062 0.000 1.007 66 N CA -0.046 52.977 53.050 -0.045 0.000 0.941 66 N CB 0.997 39.465 38.487 -0.033 0.000 1.115 66 N HN 0.859 nan 8.380 nan 0.000 0.492 67 D N 2.066 122.449 120.400 -0.028 0.000 2.469 67 D HA 0.192 4.836 4.640 0.006 0.000 0.213 67 D C 1.171 177.485 176.300 0.024 0.000 1.135 67 D CA 0.230 54.226 54.000 -0.007 0.000 0.834 67 D CB -0.354 40.492 40.800 0.077 0.000 1.009 67 D HN 0.676 nan 8.370 nan 0.000 0.507 68 G N 2.042 110.849 108.800 0.011 0.000 2.270 68 G HA2 -0.423 3.540 3.960 0.006 0.000 0.268 68 G HA3 -0.423 3.540 3.960 0.006 0.000 0.268 68 G C 0.888 175.801 174.900 0.022 0.000 0.982 68 G CA 0.945 46.052 45.100 0.012 0.000 0.628 68 G HN 0.629 nan 8.290 nan 0.000 0.544 69 K N -0.333 120.093 120.400 0.043 0.000 2.478 69 K HA 0.418 4.741 4.320 0.006 0.000 0.205 69 K C -0.108 176.528 176.600 0.061 0.000 1.033 69 K CA 0.191 56.508 56.287 0.051 0.000 1.091 69 K CB 0.557 33.094 32.500 0.062 0.000 0.844 69 K HN 0.162 nan 8.250 nan 0.000 0.507 70 T N 3.767 118.345 114.554 0.040 0.000 2.756 70 T HA 0.295 4.649 4.350 0.006 0.000 0.290 70 T C -2.672 172.014 174.700 -0.023 0.000 0.985 70 T CA -1.674 60.436 62.100 0.017 0.000 0.955 70 T CB 1.387 70.254 68.868 -0.001 0.000 0.930 70 T HN 0.022 nan 8.240 nan 0.000 0.451 71 P HA 0.180 nan 4.420 nan 0.000 0.261 71 P C 1.075 178.337 177.300 -0.063 0.000 1.183 71 P CA 0.580 63.660 63.100 -0.033 0.000 0.761 71 P CB 0.165 31.852 31.700 -0.022 0.000 0.785 72 G N 2.318 111.085 108.800 -0.056 0.000 2.296 72 G HA2 -0.181 3.783 3.960 0.006 0.000 0.282 72 G HA3 -0.181 3.783 3.960 0.006 0.000 0.282 72 G C 0.536 175.370 174.900 -0.110 0.000 1.014 72 G CA 0.152 45.211 45.100 -0.069 0.000 0.812 72 G HN 0.853 nan 8.290 nan 0.000 0.508 73 A N -1.314 121.432 122.820 -0.124 0.000 2.313 73 A HA 0.866 5.190 4.320 0.006 0.000 0.261 73 A C 0.852 178.344 177.584 -0.152 0.000 1.090 73 A CA 0.326 52.252 52.037 -0.186 0.000 0.807 73 A CB 1.017 19.918 19.000 -0.166 0.000 1.055 73 A HN 1.842 nan 8.150 nan 0.000 0.492 74 V N -1.475 118.324 119.914 -0.192 0.000 3.181 74 V HA 0.777 4.901 4.120 0.006 0.000 0.314 74 V C -0.348 175.643 176.094 -0.173 0.000 1.173 74 V CA -0.825 61.380 62.300 -0.159 0.000 1.052 74 V CB 2.027 33.758 31.823 -0.153 0.000 1.123 74 V HN 0.827 nan 8.190 nan 0.000 0.454 75 N N -0.054 118.535 118.700 -0.186 0.000 2.752 75 N HA 0.520 5.264 4.740 0.006 0.000 0.260 75 N C 0.528 175.813 175.510 -0.375 0.000 1.562 75 N CA 0.236 53.167 53.050 -0.198 0.000 0.788 75 N CB 0.982 39.382 38.487 -0.144 0.000 1.192 75 N HN 1.015 nan 8.380 nan 0.000 0.503 76 A N 0.047 122.700 122.820 -0.279 0.000 1.972 76 A HA -0.109 4.215 4.320 0.006 0.000 0.219 76 A C 1.870 179.388 177.584 -0.110 0.000 1.169 76 A CA 1.269 53.170 52.037 -0.227 0.000 0.635 76 A CB -0.473 18.436 19.000 -0.152 0.000 0.810 76 A HN 0.640 nan 8.150 nan 0.000 0.446 77 c N -2.045 116.591 118.600 0.060 0.000 2.618 77 c HA 0.230 4.804 4.570 0.006 0.000 0.264 77 c C 0.600 174.773 174.090 0.138 0.000 1.334 77 c CA 0.141 56.564 56.329 0.157 0.000 1.731 77 c CB -1.848 40.783 42.510 0.202 0.000 1.852 77 c HN 0.806 nan 8.230 nan 0.000 0.566 78 H N -0.783 118.340 119.070 0.088 0.000 2.748 78 H HA -0.130 4.430 4.556 0.006 0.000 0.322 78 H C -0.503 174.848 175.328 0.039 0.000 1.208 78 H CA 0.507 56.585 56.048 0.050 0.000 1.151 78 H CB -1.776 28.011 29.762 0.041 0.000 1.505 78 H HN 0.462 nan 8.280 nan 0.000 0.429 79 L N -0.382 120.890 121.223 0.081 0.000 2.393 79 L HA 0.478 4.822 4.340 0.006 0.000 0.260 79 L C 0.326 177.198 176.870 0.004 0.000 1.002 79 L CA -0.995 53.875 54.840 0.050 0.000 0.818 79 L CB 2.186 44.275 42.059 0.050 0.000 1.369 79 L HN 0.243 nan 8.230 nan 0.000 0.412 80 S N -0.351 115.339 115.700 -0.015 0.000 2.565 80 S HA 0.089 4.563 4.470 0.006 0.000 0.276 80 S C 1.082 175.610 174.600 -0.120 0.000 1.326 80 S CA -0.654 57.512 58.200 -0.056 0.000 1.045 80 S CB 1.060 64.234 63.200 -0.042 0.000 0.918 80 S HN 0.717 nan 8.310 nan 0.000 0.505 81 c N 3.430 121.884 118.600 -0.243 0.000 2.409 81 c HA -0.026 4.548 4.570 0.006 0.000 0.284 81 c C 3.024 176.873 174.090 -0.401 0.000 1.354 81 c CA 1.039 57.059 56.329 -0.515 0.000 1.787 81 c CB -1.957 39.836 42.510 -1.194 0.000 1.900 81 c HN 1.002 nan 8.230 nan 0.000 0.520 82 S N 1.047 116.621 115.700 -0.211 0.000 2.383 82 S HA -0.140 4.333 4.470 0.006 0.000 0.229 82 S C 2.041 176.618 174.600 -0.038 0.000 1.030 82 S CA 1.499 59.649 58.200 -0.083 0.000 1.002 82 S CB -0.255 62.922 63.200 -0.039 0.000 0.829 82 S HN 0.648 nan 8.310 nan 0.000 0.467 83 A N 1.043 123.840 122.820 -0.039 0.000 2.070 83 A HA 0.107 4.431 4.320 0.006 0.000 0.220 83 A C 1.896 179.490 177.584 0.015 0.000 1.159 83 A CA 1.082 53.117 52.037 -0.004 0.000 0.656 83 A CB -0.571 18.432 19.000 0.004 0.000 0.800 83 A HN 0.613 nan 8.150 nan 0.000 0.453 84 L N -0.919 120.312 121.223 0.012 0.000 2.612 84 L HA 0.160 4.504 4.340 0.006 0.000 0.230 84 L C 0.851 177.780 176.870 0.099 0.000 1.140 84 L CA 0.113 54.994 54.840 0.070 0.000 0.896 84 L CB -0.109 42.020 42.059 0.117 0.000 1.065 84 L HN 0.324 nan 8.230 nan 0.000 0.447 85 L N -0.875 120.394 121.223 0.078 0.000 3.014 85 L HA 0.229 4.573 4.340 0.006 0.000 0.263 85 L C 0.431 177.334 176.870 0.055 0.000 1.207 85 L CA -0.136 54.759 54.840 0.091 0.000 1.017 85 L CB 0.315 42.446 42.059 0.121 0.000 1.360 85 L HN 0.263 nan 8.230 nan 0.000 0.560 86 Q N 0.038 119.863 119.800 0.042 0.000 2.312 86 Q HA 0.048 4.392 4.340 0.006 0.000 0.236 86 Q C 0.159 176.180 176.000 0.034 0.000 0.965 86 Q CA -0.463 55.358 55.803 0.030 0.000 0.894 86 Q CB 1.472 30.225 28.738 0.025 0.000 1.225 86 Q HN 0.019 nan 8.270 nan 0.000 0.478 87 D N 0.336 120.747 120.400 0.017 0.000 2.178 87 D HA -0.112 4.532 4.640 0.006 0.000 0.202 87 D C 0.204 176.533 176.300 0.048 0.000 0.974 87 D CA 0.959 54.962 54.000 0.004 0.000 0.841 87 D CB 0.071 40.844 40.800 -0.045 0.000 0.953 87 D HN 0.365 nan 8.370 nan 0.000 0.478 88 N N 1.244 119.968 118.700 0.040 0.000 2.420 88 N HA 0.006 4.749 4.740 0.006 0.000 0.262 88 N C 0.963 176.511 175.510 0.062 0.000 1.144 88 N CA -0.087 52.998 53.050 0.058 0.000 0.952 88 N CB 0.768 39.272 38.487 0.029 0.000 1.081 88 N HN 0.144 nan 8.380 nan 0.000 0.480 89 I N 1.530 122.148 120.570 0.081 0.000 3.735 89 I HA 0.138 4.312 4.170 0.006 0.000 0.310 89 I C 1.608 177.722 176.117 -0.006 0.000 1.270 89 I CA -0.181 61.129 61.300 0.015 0.000 1.207 89 I CB -0.062 37.894 38.000 -0.074 0.000 1.013 89 I HN 0.338 nan 8.210 nan 0.000 0.452 90 A N 2.184 125.004 122.820 -0.000 0.000 1.873 90 A HA -0.252 4.072 4.320 0.006 0.000 0.218 90 A C 1.959 179.532 177.584 -0.018 0.000 1.193 90 A CA 2.426 54.451 52.037 -0.019 0.000 0.629 90 A CB -0.685 18.309 19.000 -0.011 0.000 0.826 90 A HN 0.516 nan 8.150 nan 0.000 0.447 91 D N -0.247 120.156 120.400 0.004 0.000 2.144 91 D HA -0.016 4.627 4.640 0.006 0.000 0.200 91 D C 2.233 178.552 176.300 0.032 0.000 0.978 91 D CA 1.418 55.427 54.000 0.015 0.000 0.833 91 D CB -0.436 40.378 40.800 0.024 0.000 0.961 91 D HN 0.449 nan 8.370 nan 0.000 0.470 92 A N 0.678 123.529 122.820 0.051 0.000 1.933 92 A HA -0.117 4.206 4.320 0.006 0.000 0.218 92 A C 2.526 180.199 177.584 0.148 0.000 1.175 92 A CA 0.999 53.110 52.037 0.122 0.000 0.628 92 A CB -0.646 18.410 19.000 0.094 0.000 0.814 92 A HN 0.138 nan 8.150 nan 0.000 0.444 93 V N -0.281 119.665 119.914 0.053 0.000 2.358 93 V HA -0.201 3.922 4.120 0.006 0.000 0.246 93 V C 3.043 179.009 176.094 -0.213 0.000 1.047 93 V CA 1.763 64.000 62.300 -0.106 0.000 1.035 93 V CB -1.040 30.683 31.823 -0.166 0.000 0.658 93 V HN 0.611 nan 8.190 nan 0.000 0.452 94 A N -1.244 121.501 122.820 -0.125 0.000 1.908 94 A HA -0.300 4.024 4.320 0.006 0.000 0.218 94 A C 2.404 179.938 177.584 -0.083 0.000 1.181 94 A CA 2.193 54.161 52.037 -0.115 0.000 0.627 94 A CB -1.159 17.815 19.000 -0.044 0.000 0.818 94 A HN 0.602 nan 8.150 nan 0.000 0.445 95 c N -0.968 117.615 118.600 -0.028 0.000 2.457 95 c HA 0.216 4.790 4.570 0.006 0.000 0.278 95 c C 3.173 177.209 174.090 -0.089 0.000 1.309 95 c CA 0.938 57.267 56.329 -0.001 0.000 1.735 95 c CB -1.277 41.277 42.510 0.073 0.000 1.992 95 c HN 0.671 nan 8.230 nan 0.000 0.493 96 A N 0.376 123.132 122.820 -0.107 0.000 1.933 96 A HA -0.174 4.150 4.320 0.006 0.000 0.218 96 A C 2.195 179.719 177.584 -0.100 0.000 1.175 96 A CA 1.765 53.727 52.037 -0.125 0.000 0.628 96 A CB -0.534 18.106 19.000 -0.600 0.000 0.814 96 A HN 0.758 nan 8.150 nan 0.000 0.444 97 K N -0.925 119.316 120.400 -0.264 0.000 2.097 97 K HA -0.146 4.178 4.320 0.006 0.000 0.205 97 K C 2.297 178.913 176.600 0.027 0.000 1.050 97 K CA 1.397 57.532 56.287 -0.254 0.000 0.938 97 K CB -0.123 31.935 32.500 -0.736 0.000 0.718 97 K HN 0.336 nan 8.250 nan 0.000 0.442 98 R N 1.443 121.926 120.500 -0.029 0.000 2.081 98 R HA -0.093 4.251 4.340 0.006 0.000 0.235 98 R C 1.864 178.130 176.300 -0.056 0.000 1.131 98 R CA 1.347 57.472 56.100 0.041 0.000 0.960 98 R CB -0.797 29.562 30.300 0.099 0.000 0.856 98 R HN -0.043 nan 8.270 nan 0.000 0.436 99 V N 0.719 120.409 119.914 -0.373 0.000 2.287 99 V HA -0.236 3.888 4.120 0.006 0.000 0.248 99 V C 2.251 178.171 176.094 -0.290 0.000 1.053 99 V CA 1.902 63.724 62.300 -0.797 0.000 1.027 99 V CB -0.634 30.495 31.823 -1.156 0.000 0.646 99 V HN 0.466 nan 8.190 nan 0.000 0.447 100 V N -1.642 118.245 119.914 -0.046 0.000 3.380 100 V HA -0.003 4.121 4.120 0.006 0.000 0.268 100 V C 2.157 178.290 176.094 0.066 0.000 1.168 100 V CA 1.188 63.516 62.300 0.046 0.000 1.156 100 V CB -0.992 30.941 31.823 0.183 0.000 0.785 100 V HN 0.407 nan 8.190 nan 0.000 0.487 101 R N 0.369 120.928 120.500 0.099 0.000 2.235 101 R HA 0.064 4.407 4.340 0.006 0.000 0.213 101 R C 0.384 176.714 176.300 0.051 0.000 1.059 101 R CA 0.569 56.721 56.100 0.086 0.000 0.997 101 R CB -0.137 30.237 30.300 0.125 0.000 0.884 101 R HN 0.539 nan 8.270 nan 0.000 0.462 102 D N 0.097 120.530 120.400 0.054 0.000 2.360 102 D HA 0.023 4.667 4.640 0.006 0.000 0.242 102 D C -1.228 175.072 176.300 -0.001 0.000 1.184 102 D CA -1.757 52.271 54.000 0.047 0.000 0.930 102 D CB 0.446 41.304 40.800 0.097 0.000 1.161 102 D HN -0.122 nan 8.370 nan 0.000 0.447 103 P HA -0.245 nan 4.420 nan 0.000 0.217 103 P C 0.949 178.223 177.300 -0.043 0.000 1.158 103 P CA 1.576 64.660 63.100 -0.025 0.000 0.887 103 P CB 0.296 31.983 31.700 -0.022 0.000 0.792 104 Q N -0.715 119.054 119.800 -0.052 0.000 2.226 104 Q HA 0.015 4.359 4.340 0.006 0.000 0.204 104 Q C 1.519 177.451 176.000 -0.112 0.000 0.975 104 Q CA 0.906 56.665 55.803 -0.073 0.000 0.866 104 Q CB -0.506 28.184 28.738 -0.080 0.000 0.915 104 Q HN 0.347 nan 8.270 nan 0.000 0.440 105 G N 1.138 109.869 108.800 -0.115 0.000 2.547 105 G HA2 -0.372 3.592 3.960 0.006 0.000 0.271 105 G HA3 -0.372 3.592 3.960 0.006 0.000 0.271 105 G C 0.477 175.243 174.900 -0.223 0.000 1.209 105 G CA 0.125 45.132 45.100 -0.155 0.000 0.959 105 G HN 0.341 nan 8.290 nan 0.000 0.563 106 I N 1.600 121.921 120.570 -0.416 0.000 2.567 106 I HA 0.008 4.181 4.170 0.006 0.000 0.257 106 I C 2.604 178.419 176.117 -0.502 0.000 1.184 106 I CA 1.809 62.721 61.300 -0.646 0.000 1.451 106 I CB -0.232 36.953 38.000 -1.358 0.000 1.089 106 I HN 0.484 nan 8.210 nan 0.000 0.441 107 R N 0.172 120.455 120.500 -0.360 0.000 2.328 107 R HA -0.006 4.337 4.340 0.006 0.000 0.207 107 R C 2.251 178.566 176.300 0.025 0.000 1.056 107 R CA 0.733 56.812 56.100 -0.035 0.000 1.016 107 R CB -0.420 29.888 30.300 0.013 0.000 0.872 107 R HN 0.450 nan 8.270 nan 0.000 0.471 108 A N 0.836 123.602 122.820 -0.090 0.000 1.948 108 A HA -0.149 4.175 4.320 0.006 0.000 0.220 108 A C 0.420 177.888 177.584 -0.193 0.000 1.177 108 A CA 0.778 52.667 52.037 -0.246 0.000 0.636 108 A CB -0.248 18.390 19.000 -0.604 0.000 0.815 108 A HN 0.304 nan 8.150 nan 0.000 0.449 109 W N 0.053 121.360 121.300 0.011 0.000 2.332 109 W HA 0.377 5.041 4.660 0.006 0.000 0.306 109 W C 0.729 177.334 176.519 0.144 0.000 1.149 109 W CA -0.725 56.674 57.345 0.090 0.000 1.271 109 W CB 1.087 30.613 29.460 0.110 0.000 1.243 109 W HN 0.010 nan 8.180 nan 0.000 0.459 110 V N 3.770 123.859 119.914 0.290 0.000 2.407 110 V HA -0.308 3.816 4.120 0.006 0.000 0.248 110 V C 2.319 178.533 176.094 0.199 0.000 1.055 110 V CA 2.390 64.814 62.300 0.206 0.000 1.049 110 V CB -1.049 30.851 31.823 0.127 0.000 0.662 110 V HN 0.738 nan 8.190 nan 0.000 0.455 111 A N -0.813 122.150 122.820 0.237 0.000 1.978 111 A HA -0.294 4.030 4.320 0.006 0.000 0.220 111 A C 1.937 179.595 177.584 0.123 0.000 1.170 111 A CA 1.986 54.117 52.037 0.158 0.000 0.636 111 A CB -0.868 18.263 19.000 0.218 0.000 0.810 111 A HN 0.763 nan 8.150 nan 0.000 0.448 112 W N 0.489 121.835 121.300 0.076 0.000 2.381 112 W HA -0.152 4.512 4.660 0.006 0.000 0.301 112 W C 2.304 178.809 176.519 -0.023 0.000 1.205 112 W CA 1.878 59.228 57.345 0.008 0.000 1.285 112 W CB -0.138 29.335 29.460 0.022 0.000 1.133 112 W HN 0.247 nan 8.180 nan 0.000 0.521 113 R N 0.207 120.813 120.500 0.177 0.000 2.081 113 R HA -0.187 4.156 4.340 0.006 0.000 0.235 113 R C 2.004 178.185 176.300 -0.198 0.000 1.131 113 R CA 2.019 58.107 56.100 -0.020 0.000 0.960 113 R CB -0.664 29.717 30.300 0.134 0.000 0.856 113 R HN 0.196 nan 8.270 nan 0.000 0.436 114 N N 0.068 118.680 118.700 -0.147 0.000 2.142 114 N HA -0.105 4.638 4.740 0.006 0.000 0.186 114 N C 1.291 176.600 175.510 -0.334 0.000 1.023 114 N CA 1.201 54.130 53.050 -0.202 0.000 0.852 114 N CB 0.013 38.404 38.487 -0.159 0.000 0.998 114 N HN 0.191 nan 8.380 nan 0.000 0.424 115 R N -0.857 119.379 120.500 -0.439 0.000 2.404 115 R HA 0.340 4.683 4.340 0.006 0.000 0.237 115 R C 1.088 177.099 176.300 -0.480 0.000 0.907 115 R CA 0.117 55.853 56.100 -0.607 0.000 1.063 115 R CB -0.209 29.364 30.300 -1.212 0.000 1.134 115 R HN 0.259 nan 8.270 nan 0.000 0.529 116 c N 0.115 118.353 118.600 -0.604 0.000 2.735 116 c HA 0.195 4.769 4.570 0.006 0.000 0.444 116 c C 1.232 174.773 174.090 -0.915 0.000 1.331 116 c CA -0.410 55.490 56.329 -0.716 0.000 2.225 116 c CB 0.130 42.062 42.510 -0.963 0.000 2.917 116 c HN 0.398 nan 8.230 nan 0.000 0.567 117 Q N 2.117 121.138 119.800 -1.298 0.000 2.286 117 Q HA 0.035 4.379 4.340 0.006 0.000 0.290 117 Q C -0.137 175.605 176.000 -0.430 0.000 1.049 117 Q CA 0.818 56.009 55.803 -1.020 0.000 0.923 117 Q CB -0.103 28.153 28.738 -0.804 0.000 1.183 117 Q HN 0.648 nan 8.270 nan 0.000 0.383 118 N N 1.866 120.419 118.700 -0.245 0.000 2.721 118 N HA -0.227 4.516 4.740 0.006 0.000 0.249 118 N C -1.123 174.315 175.510 -0.119 0.000 1.072 118 N CA 0.498 53.473 53.050 -0.125 0.000 0.710 118 N CB -0.269 38.160 38.487 -0.097 0.000 0.993 118 N HN 0.505 nan 8.380 nan 0.000 0.547 119 R N 0.203 120.626 120.500 -0.128 0.000 2.919 119 R HA 0.301 4.645 4.340 0.006 0.000 0.260 119 R C -0.560 175.729 176.300 -0.018 0.000 1.067 119 R CA -0.756 55.296 56.100 -0.080 0.000 1.003 119 R CB 0.625 30.866 30.300 -0.097 0.000 1.192 119 R HN 0.017 nan 8.270 nan 0.000 0.488 120 D N 2.104 122.507 120.400 0.006 0.000 2.422 120 D HA 0.067 4.711 4.640 0.006 0.000 0.227 120 D C 0.868 177.212 176.300 0.073 0.000 1.190 120 D CA -0.131 53.884 54.000 0.024 0.000 0.905 120 D CB 0.776 41.576 40.800 0.000 0.000 1.034 120 D HN 0.347 nan 8.370 nan 0.000 0.507 121 V N 1.987 121.982 119.914 0.135 0.000 3.647 121 V HA 0.183 4.307 4.120 0.006 0.000 0.279 121 V C 1.921 178.163 176.094 0.248 0.000 1.314 121 V CA -0.009 62.479 62.300 0.313 0.000 1.125 121 V CB -0.429 31.597 31.823 0.337 0.000 0.907 121 V HN 0.274 nan 8.190 nan 0.000 0.434 122 R N 1.894 122.454 120.500 0.101 0.000 2.105 122 R HA -0.212 4.132 4.340 0.006 0.000 0.239 122 R C 2.428 178.740 176.300 0.019 0.000 1.135 122 R CA 2.145 58.284 56.100 0.066 0.000 0.967 122 R CB -0.459 29.860 30.300 0.032 0.000 0.861 122 R HN 0.874 nan 8.270 nan 0.000 0.442 123 Q N -0.237 119.509 119.800 -0.091 0.000 2.248 123 Q HA -0.221 4.123 4.340 0.006 0.000 0.208 123 Q C 1.118 176.988 176.000 -0.215 0.000 0.984 123 Q CA 1.681 57.364 55.803 -0.201 0.000 0.875 123 Q CB -0.465 28.070 28.738 -0.337 0.000 0.910 123 Q HN 0.451 nan 8.270 nan 0.000 0.433 124 Y N 1.105 121.431 120.300 0.043 0.000 2.373 124 Y HA -0.056 4.497 4.550 0.005 0.000 0.293 124 Y C 2.251 178.173 175.900 0.037 0.000 1.129 124 Y CA 1.102 59.225 58.100 0.040 0.000 1.226 124 Y CB 0.259 38.754 38.460 0.058 0.000 1.000 124 Y HN 0.226 nan 8.280 nan 0.000 0.549 125 V N -3.593 116.414 119.914 0.157 0.000 3.528 125 V HA 0.215 4.339 4.120 0.006 0.000 0.294 125 V C 0.284 176.417 176.094 0.064 0.000 1.404 125 V CA -0.374 61.992 62.300 0.109 0.000 1.065 125 V CB -0.179 31.712 31.823 0.113 0.000 0.904 125 V HN -0.044 nan 8.190 nan 0.000 0.435 126 Q N 1.930 121.755 119.800 0.041 0.000 2.300 126 Q HA 0.405 4.749 4.340 0.006 0.000 0.280 126 Q C 1.430 177.442 176.000 0.021 0.000 1.033 126 Q CA 1.290 57.107 55.803 0.023 0.000 0.903 126 Q CB 0.578 29.318 28.738 0.003 0.000 1.195 126 Q HN 0.962 nan 8.270 nan 0.000 0.386 127 G N 1.701 110.513 108.800 0.021 0.000 2.179 127 G HA2 -0.327 3.637 3.960 0.006 0.000 0.260 127 G HA3 -0.327 3.637 3.960 0.006 0.000 0.260 127 G C 0.775 175.689 174.900 0.025 0.000 0.977 127 G CA 0.238 45.349 45.100 0.019 0.000 0.641 127 G HN 0.658 nan 8.290 nan 0.000 0.533 128 c N 0.758 119.377 118.600 0.033 0.000 2.618 128 c HA 0.529 5.103 4.570 0.006 0.000 0.264 128 c C 2.328 176.439 174.090 0.035 0.000 1.334 128 c CA 0.604 56.956 56.329 0.037 0.000 1.731 128 c CB -0.967 41.573 42.510 0.049 0.000 1.852 128 c HN 2.088 nan 8.230 nan 0.000 0.566 129 G N 1.263 110.082 108.800 0.032 0.000 2.198 129 G HA2 -0.155 3.809 3.960 0.006 0.000 0.257 129 G HA3 -0.155 3.809 3.960 0.006 0.000 0.257 129 G C 0.018 174.938 174.900 0.032 0.000 1.042 129 G CA 0.606 45.724 45.100 0.029 0.000 0.791 129 G HN 0.926 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.937 119.914 0.039 0.000 2.409 130 V HA 0.000 4.124 4.120 0.006 0.000 0.244 130 V CA 0.000 62.326 62.300 0.043 0.000 1.235 130 V CB 0.000 31.853 31.823 0.051 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556