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 1gb7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGALNAcHLS 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 0.000 176.576 176.600 -0.040 0.000 0.988 1 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 1 K CB 0.000 32.356 32.500 -0.240 0.000 1.064 2 V N 5.057 124.943 119.914 -0.047 0.000 2.313 2 V HA 0.407 4.529 4.120 0.005 0.000 0.278 2 V C -0.218 175.905 176.094 0.048 0.000 1.017 2 V CA -0.618 61.718 62.300 0.060 0.000 0.823 2 V CB 0.261 32.114 31.823 0.049 0.000 1.010 2 V HN 0.574 nan 8.190 nan 0.000 0.443 3 F N 2.570 122.528 119.950 0.014 0.000 2.496 3 F HA 0.235 4.764 4.527 0.004 0.000 0.344 3 F C 1.258 177.040 175.800 -0.030 0.000 1.155 3 F CA 0.188 58.160 58.000 -0.047 0.000 1.302 3 F CB 0.630 39.543 39.000 -0.145 0.000 1.159 3 F HN 0.421 nan 8.300 nan 0.000 0.595 4 E N 2.013 122.291 120.200 0.130 0.000 2.313 4 E HA 0.132 4.484 4.350 0.005 0.000 0.272 4 E C 0.997 177.574 176.600 -0.038 0.000 1.038 4 E CA -0.439 56.002 56.400 0.069 0.000 0.863 4 E CB 1.173 30.894 29.700 0.036 0.000 1.060 4 E HN 0.596 nan 8.360 nan 0.000 0.402 5 R N 1.721 122.190 120.500 -0.051 0.000 2.154 5 R HA -0.233 4.110 4.340 0.005 0.000 0.236 5 R C 1.853 178.065 176.300 -0.146 0.000 1.121 5 R CA 2.646 58.638 56.100 -0.180 0.000 0.915 5 R CB -0.572 29.765 30.300 0.062 0.000 0.856 5 R HN 0.614 nan 8.270 nan 0.000 0.431 6 c N 0.623 119.198 118.600 -0.041 0.000 2.422 6 c HA -0.041 4.532 4.570 0.005 0.000 0.279 6 c C 2.580 176.658 174.090 -0.020 0.000 1.305 6 c CA 0.824 57.139 56.329 -0.023 0.000 1.757 6 c CB -0.961 41.550 42.510 0.002 0.000 1.962 6 c HN 0.677 nan 8.230 nan 0.000 0.499 7 E N 0.693 120.896 120.200 0.004 0.000 2.058 7 E HA -0.249 4.104 4.350 0.005 0.000 0.194 7 E C 2.059 178.709 176.600 0.084 0.000 0.997 7 E CA 1.221 57.660 56.400 0.065 0.000 0.801 7 E CB -0.201 29.561 29.700 0.103 0.000 0.746 7 E HN 0.518 nan 8.360 nan 0.000 0.450 8 L N 0.930 122.145 121.223 -0.015 0.000 2.056 8 L HA -0.058 4.285 4.340 0.005 0.000 0.207 8 L C 2.310 179.031 176.870 -0.248 0.000 1.078 8 L CA 2.133 56.783 54.840 -0.316 0.000 0.749 8 L CB -0.779 40.890 42.059 -0.650 0.000 0.901 8 L HN 0.182 nan 8.230 nan 0.000 0.433 9 A N -0.231 122.491 122.820 -0.162 0.000 1.883 9 A HA -0.250 4.073 4.320 0.005 0.000 0.217 9 A C 2.440 179.992 177.584 -0.052 0.000 1.186 9 A CA 2.054 54.043 52.037 -0.081 0.000 0.624 9 A CB -0.578 18.405 19.000 -0.027 0.000 0.822 9 A HN 0.522 nan 8.150 nan 0.000 0.444 10 R N -1.185 119.294 120.500 -0.035 0.000 2.115 10 R HA -0.055 4.288 4.340 0.005 0.000 0.226 10 R C 2.229 178.512 176.300 -0.027 0.000 1.100 10 R CA 1.600 57.691 56.100 -0.016 0.000 0.980 10 R CB -0.624 29.676 30.300 0.001 0.000 0.875 10 R HN 0.542 nan 8.270 nan 0.000 0.445 11 T N 1.665 116.196 114.554 -0.038 0.000 2.746 11 T HA -0.081 4.271 4.350 0.005 0.000 0.267 11 T C 1.875 176.514 174.700 -0.103 0.000 1.039 11 T CA 1.009 63.084 62.100 -0.042 0.000 1.142 11 T CB -0.096 68.769 68.868 -0.004 0.000 0.866 11 T HN 0.127 nan 8.240 nan 0.000 0.444 12 L N 0.473 121.605 121.223 -0.152 0.000 2.056 12 L HA -0.038 4.304 4.340 0.005 0.000 0.207 12 L C 2.701 179.499 176.870 -0.121 0.000 1.078 12 L CA 1.241 55.976 54.840 -0.175 0.000 0.749 12 L CB -0.419 41.529 42.059 -0.185 0.000 0.901 12 L HN 0.190 nan 8.230 nan 0.000 0.433 13 K N 0.334 120.695 120.400 -0.064 0.000 2.057 13 K HA -0.176 4.147 4.320 0.005 0.000 0.207 13 K C 2.288 178.871 176.600 -0.029 0.000 1.049 13 K CA 1.302 57.574 56.287 -0.026 0.000 0.931 13 K CB 0.032 32.532 32.500 -0.000 0.000 0.714 13 K HN 0.170 nan 8.250 nan 0.000 0.440 14 R N 0.237 120.718 120.500 -0.032 0.000 2.152 14 R HA -0.067 4.276 4.340 0.005 0.000 0.232 14 R C 1.930 178.207 176.300 -0.039 0.000 1.117 14 R CA 0.952 57.037 56.100 -0.025 0.000 0.981 14 R CB -0.154 30.136 30.300 -0.017 0.000 0.870 14 R HN 0.257 nan 8.270 nan 0.000 0.451 15 L N -0.204 120.978 121.223 -0.069 0.000 2.599 15 L HA 0.141 4.484 4.340 0.005 0.000 0.230 15 L C 0.947 177.749 176.870 -0.114 0.000 1.141 15 L CA 0.320 55.102 54.840 -0.096 0.000 0.877 15 L CB 0.156 42.135 42.059 -0.133 0.000 1.009 15 L HN 0.417 nan 8.230 nan 0.000 0.447 16 G N -0.581 108.175 108.800 -0.073 0.000 2.137 16 G HA2 -0.275 3.687 3.960 0.005 0.000 0.237 16 G HA3 -0.275 3.687 3.960 0.005 0.000 0.237 16 G C 0.771 175.652 174.900 -0.031 0.000 1.002 16 G CA 0.192 45.272 45.100 -0.032 0.000 0.702 16 G HN 0.149 nan 8.290 nan 0.000 0.515 17 M N 0.195 119.731 119.600 -0.108 0.000 2.514 17 M HA 0.134 4.617 4.480 0.005 0.000 0.258 17 M C 0.848 177.263 176.300 0.192 0.000 1.119 17 M CA 0.260 55.476 55.300 -0.141 0.000 1.111 17 M CB -0.442 31.818 32.600 -0.567 0.000 1.390 17 M HN 0.234 nan 8.290 nan 0.000 0.475 18 D N 1.357 121.847 120.400 0.151 0.000 2.346 18 D HA 0.288 4.931 4.640 0.005 0.000 0.267 18 D C 1.162 177.580 176.300 0.196 0.000 1.320 18 D CA 1.118 55.232 54.000 0.190 0.000 0.951 18 D CB -0.024 40.844 40.800 0.112 0.000 1.079 18 D HN 0.579 nan 8.370 nan 0.000 0.509 19 G N 3.664 112.604 108.800 0.232 0.000 2.157 19 G HA2 -0.331 3.632 3.960 0.005 0.000 0.248 19 G HA3 -0.331 3.632 3.960 0.005 0.000 0.248 19 G C 0.276 175.273 174.900 0.163 0.000 0.979 19 G CA 0.073 45.262 45.100 0.149 0.000 0.650 19 G HN 0.585 nan 8.290 nan 0.000 0.529 20 Y N 2.557 122.969 120.300 0.188 0.000 2.729 20 Y HA 0.332 4.885 4.550 0.005 0.000 0.331 20 Y C 1.441 177.415 175.900 0.123 0.000 1.208 20 Y CA 0.420 58.619 58.100 0.165 0.000 1.521 20 Y CB 0.358 38.955 38.460 0.227 0.000 1.233 20 Y HN 0.355 nan 8.280 nan 0.000 0.539 21 R N 4.177 124.376 120.500 -0.501 0.000 3.405 21 R HA -0.209 4.134 4.340 0.005 0.000 0.258 21 R C 1.064 177.271 176.300 -0.154 0.000 1.030 21 R CA 0.951 56.850 56.100 -0.336 0.000 0.691 21 R CB -2.263 27.844 30.300 -0.322 0.000 1.093 21 R HN 1.432 nan 8.270 nan 0.000 0.448 22 G N -0.715 108.025 108.800 -0.100 0.000 2.168 22 G HA2 -0.338 3.625 3.960 0.005 0.000 0.263 22 G HA3 -0.338 3.625 3.960 0.005 0.000 0.263 22 G C 0.313 175.168 174.900 -0.075 0.000 0.977 22 G CA 0.427 45.486 45.100 -0.069 0.000 0.659 22 G HN 0.454 nan 8.290 nan 0.000 0.533 23 I N 2.539 123.058 120.570 -0.084 0.000 2.312 23 I HA 0.378 4.550 4.170 0.005 0.000 0.291 23 I C 1.244 177.316 176.117 -0.074 0.000 1.031 23 I CA -0.163 61.006 61.300 -0.219 0.000 1.293 23 I CB 1.341 38.977 38.000 -0.606 0.000 1.403 23 I HN 0.322 nan 8.210 nan 0.000 0.484 24 S N 5.526 121.196 115.700 -0.050 0.000 2.584 24 S HA 0.080 4.553 4.470 0.005 0.000 0.270 24 S C 0.973 175.663 174.600 0.149 0.000 1.346 24 S CA -0.617 57.623 58.200 0.065 0.000 1.018 24 S CB 1.114 64.354 63.200 0.066 0.000 0.899 24 S HN 0.602 nan 8.310 nan 0.000 0.542 25 L N 2.170 123.530 121.223 0.229 0.000 2.083 25 L HA 0.029 4.372 4.340 0.005 0.000 0.209 25 L C 2.686 179.702 176.870 0.243 0.000 1.083 25 L CA 2.325 57.342 54.840 0.295 0.000 0.752 25 L CB -1.534 40.633 42.059 0.180 0.000 0.899 25 L HN 0.973 nan 8.230 nan 0.000 0.433 26 A N -0.801 122.130 122.820 0.184 0.000 1.978 26 A HA -0.227 4.096 4.320 0.005 0.000 0.220 26 A C 2.144 179.833 177.584 0.175 0.000 1.170 26 A CA 1.878 54.037 52.037 0.204 0.000 0.636 26 A CB -0.706 18.417 19.000 0.205 0.000 0.810 26 A HN 0.607 nan 8.150 nan 0.000 0.448 27 N N -1.084 117.694 118.700 0.130 0.000 2.142 27 N HA -0.168 4.575 4.740 0.005 0.000 0.186 27 N C 1.656 177.210 175.510 0.073 0.000 1.023 27 N CA 1.433 54.561 53.050 0.130 0.000 0.852 27 N CB -0.355 38.142 38.487 0.016 0.000 0.998 27 N HN 0.784 nan 8.380 nan 0.000 0.424 28 W N 1.169 122.482 121.300 0.022 0.000 2.363 28 W HA 0.007 4.669 4.660 0.004 0.000 0.296 28 W C 2.422 178.950 176.519 0.014 0.000 1.212 28 W CA 0.115 57.439 57.345 -0.036 0.000 1.260 28 W CB -0.105 29.328 29.460 -0.045 0.000 1.131 28 W HN 0.007 nan 8.180 nan 0.000 0.530 29 M N -0.843 118.894 119.600 0.229 0.000 2.132 29 M HA -0.186 4.297 4.480 0.005 0.000 0.263 29 M C 2.204 178.423 176.300 -0.134 0.000 1.065 29 M CA 1.196 56.550 55.300 0.090 0.000 1.122 29 M CB -1.899 30.765 32.600 0.107 0.000 1.365 29 M HN 0.199 nan 8.290 nan 0.000 0.411 30 c N 0.656 119.041 118.600 -0.359 0.000 2.425 30 c HA -0.143 4.430 4.570 0.005 0.000 0.277 30 c C 2.797 176.856 174.090 -0.052 0.000 1.280 30 c CA 0.753 56.722 56.329 -0.601 0.000 1.744 30 c CB -1.240 41.067 42.510 -0.338 0.000 1.989 30 c HN 0.519 nan 8.230 nan 0.000 0.491 31 L N 2.282 123.563 121.223 0.097 0.000 1.976 31 L HA 0.056 4.398 4.340 0.005 0.000 0.209 31 L C 2.690 179.620 176.870 0.099 0.000 1.071 31 L CA 2.836 57.752 54.840 0.125 0.000 0.746 31 L CB -1.196 40.860 42.059 -0.006 0.000 0.890 31 L HN 0.331 nan 8.230 nan 0.000 0.432 32 A N -0.512 122.400 122.820 0.153 0.000 1.908 32 A HA -0.288 4.035 4.320 0.005 0.000 0.218 32 A C 2.339 179.895 177.584 -0.046 0.000 1.181 32 A CA 2.161 54.239 52.037 0.068 0.000 0.627 32 A CB -0.718 18.304 19.000 0.037 0.000 0.818 32 A HN 0.524 nan 8.150 nan 0.000 0.445 33 K N -0.820 119.497 120.400 -0.138 0.000 1.991 33 K HA -0.187 4.136 4.320 0.005 0.000 0.212 33 K C 1.598 177.833 176.600 -0.607 0.000 1.049 33 K CA 2.066 57.950 56.287 -0.672 0.000 0.932 33 K CB -0.659 31.471 32.500 -0.617 0.000 0.717 33 K HN 0.619 nan 8.250 nan 0.000 0.441 34 W N 1.106 122.318 121.300 -0.147 0.000 2.467 34 W HA 0.019 4.680 4.660 0.002 0.000 0.275 34 W C 2.097 178.593 176.519 -0.038 0.000 1.239 34 W CA 0.423 57.721 57.345 -0.078 0.000 1.266 34 W CB 0.199 29.630 29.460 -0.047 0.000 1.112 34 W HN 0.148 nan 8.180 nan 0.000 0.576 35 E N -0.458 119.822 120.200 0.132 0.000 2.076 35 E HA -0.104 4.248 4.350 0.005 0.000 0.190 35 E C 1.899 178.533 176.600 0.057 0.000 0.979 35 E CA 1.784 58.259 56.400 0.126 0.000 0.807 35 E CB -0.361 29.415 29.700 0.126 0.000 0.761 35 E HN 0.325 nan 8.360 nan 0.000 0.454 36 S N -2.585 113.095 115.700 -0.032 0.000 2.820 36 S HA 0.319 4.792 4.470 0.005 0.000 0.265 36 S C 1.230 175.753 174.600 -0.128 0.000 1.043 36 S CA 0.426 58.597 58.200 -0.049 0.000 1.245 36 S CB 0.935 64.120 63.200 -0.025 0.000 1.187 36 S HN 0.230 nan 8.310 nan 0.000 0.673 37 G N 1.522 110.148 108.800 -0.290 0.000 2.198 37 G HA2 -0.329 3.634 3.960 0.005 0.000 0.260 37 G HA3 -0.329 3.634 3.960 0.005 0.000 0.260 37 G C 0.288 174.985 174.900 -0.338 0.000 1.025 37 G CA 0.122 44.952 45.100 -0.452 0.000 0.769 37 G HN 1.059 nan 8.290 nan 0.000 0.507 38 Y N -3.157 117.085 120.300 -0.098 0.000 4.272 38 Y HA -0.254 4.299 4.550 0.006 0.000 0.232 38 Y C 0.998 176.910 175.900 0.020 0.000 1.149 38 Y CA 0.386 58.446 58.100 -0.068 0.000 1.961 38 Y CB -1.760 36.699 38.460 -0.003 0.000 1.611 38 Y HN 0.584 nan 8.280 nan 0.000 0.682 39 N N 1.401 120.159 118.700 0.096 0.000 2.457 39 N HA 0.184 4.926 4.740 0.005 0.000 0.250 39 N C 0.885 176.434 175.510 0.065 0.000 0.982 39 N CA 0.365 53.466 53.050 0.085 0.000 0.941 39 N CB 1.269 39.778 38.487 0.035 0.000 1.120 39 N HN 0.223 nan 8.380 nan 0.000 0.505 40 T N 1.121 115.735 114.554 0.100 0.000 2.962 40 T HA -0.017 4.336 4.350 0.005 0.000 0.270 40 T C 1.296 176.041 174.700 0.074 0.000 1.088 40 T CA 0.944 63.092 62.100 0.079 0.000 1.127 40 T CB -0.029 68.912 68.868 0.121 0.000 0.883 40 T HN 0.457 nan 8.240 nan 0.000 0.493 41 R N 1.043 121.582 120.500 0.065 0.000 2.317 41 R HA 0.474 4.817 4.340 0.005 0.000 0.208 41 R C 0.892 177.231 176.300 0.065 0.000 0.914 41 R CA 0.045 56.185 56.100 0.067 0.000 1.060 41 R CB -0.023 30.305 30.300 0.046 0.000 1.015 41 R HN 0.473 nan 8.270 nan 0.000 0.498 42 A N 1.680 124.534 122.820 0.056 0.000 2.511 42 A HA 0.182 4.504 4.320 0.005 0.000 0.242 42 A C 0.369 177.978 177.584 0.041 0.000 1.069 42 A CA 0.426 52.489 52.037 0.043 0.000 0.763 42 A CB 0.181 19.202 19.000 0.035 0.000 1.001 42 A HN 0.276 nan 8.150 nan 0.000 0.498 43 T N -0.283 114.274 114.554 0.006 0.000 2.923 43 T HA 0.610 4.962 4.350 0.005 0.000 0.311 43 T C -0.993 173.684 174.700 -0.039 0.000 1.183 43 T CA -0.895 61.163 62.100 -0.069 0.000 1.020 43 T CB 1.593 70.395 68.868 -0.110 0.000 1.165 43 T HN 0.739 nan 8.240 nan 0.000 0.482 44 N N 0.765 119.431 118.700 -0.058 0.000 2.533 44 N HA 0.316 5.059 4.740 0.005 0.000 0.289 44 N C -1.848 173.681 175.510 0.031 0.000 1.103 44 N CA -0.698 52.358 53.050 0.010 0.000 0.877 44 N CB 1.301 39.806 38.487 0.030 0.000 1.419 44 N HN 0.830 nan 8.380 nan 0.000 0.517 45 Y N 3.041 123.305 120.300 -0.059 0.000 2.304 45 Y HA 0.429 4.981 4.550 0.003 0.000 0.328 45 Y C -0.415 175.477 175.900 -0.013 0.000 1.123 45 Y CA -0.432 57.641 58.100 -0.046 0.000 1.218 45 Y CB 0.759 39.199 38.460 -0.034 0.000 1.207 45 Y HN 0.462 nan 8.280 nan 0.000 0.495 46 N N 5.722 124.041 118.700 -0.635 0.000 2.609 46 N HA 0.209 4.952 4.740 0.005 0.000 0.234 46 N C 0.256 175.245 175.510 -0.869 0.000 1.001 46 N CA 0.197 52.939 53.050 -0.513 0.000 0.926 46 N CB 1.745 40.076 38.487 -0.260 0.000 1.130 46 N HN 0.877 nan 8.380 nan 0.000 0.510 47 A N 1.955 124.376 122.820 -0.666 0.000 2.019 47 A HA -0.057 4.266 4.320 0.005 0.000 0.219 47 A C 2.055 179.515 177.584 -0.205 0.000 1.164 47 A CA 1.796 53.589 52.037 -0.407 0.000 0.644 47 A CB -0.507 18.459 19.000 -0.056 0.000 0.805 47 A HN 0.612 nan 8.150 nan 0.000 0.449 48 G N 0.382 109.079 108.800 -0.173 0.000 2.418 48 G HA2 -0.205 3.758 3.960 0.005 0.000 0.217 48 G HA3 -0.205 3.758 3.960 0.005 0.000 0.217 48 G C 1.068 175.914 174.900 -0.089 0.000 1.158 48 G CA 1.401 46.445 45.100 -0.095 0.000 0.771 48 G HN 0.703 nan 8.290 nan 0.000 0.545 49 D N -1.623 118.700 120.400 -0.128 0.000 2.503 49 D HA 0.054 4.697 4.640 0.005 0.000 0.218 49 D C 0.901 177.147 176.300 -0.090 0.000 1.183 49 D CA -0.470 53.474 54.000 -0.092 0.000 0.827 49 D CB -0.200 40.553 40.800 -0.077 0.000 1.034 49 D HN 0.254 nan 8.370 nan 0.000 0.510 50 R N 0.100 120.513 120.500 -0.145 0.000 3.770 50 R HA -0.141 4.201 4.340 0.005 0.000 0.305 50 R C -0.087 176.259 176.300 0.075 0.000 1.184 50 R CA 0.980 57.083 56.100 0.005 0.000 0.823 50 R CB -2.755 27.611 30.300 0.110 0.000 1.285 50 R HN 0.509 nan 8.270 nan 0.000 0.499 51 S N -1.136 114.528 115.700 -0.061 0.000 2.718 51 S HA 0.768 5.241 4.470 0.005 0.000 0.300 51 S C 0.060 174.703 174.600 0.072 0.000 1.117 51 S CA -0.557 57.665 58.200 0.038 0.000 1.002 51 S CB 2.845 66.041 63.200 -0.007 0.000 1.092 51 S HN 0.103 nan 8.310 nan 0.000 0.542 52 T N 1.422 116.054 114.554 0.130 0.000 2.912 52 T HA 0.471 4.824 4.350 0.005 0.000 0.299 52 T C -1.838 172.828 174.700 -0.056 0.000 1.052 52 T CA -0.756 61.346 62.100 0.004 0.000 0.996 52 T CB 1.440 70.227 68.868 -0.134 0.000 1.070 52 T HN 0.633 nan 8.240 nan 0.000 0.465 53 D N 1.812 122.151 120.400 -0.103 0.000 2.198 53 D HA 0.364 5.007 4.640 0.005 0.000 0.245 53 D C -0.854 175.380 176.300 -0.110 0.000 1.079 53 D CA 0.002 54.027 54.000 0.041 0.000 0.854 53 D CB 1.132 41.996 40.800 0.108 0.000 1.148 53 D HN 0.428 nan 8.370 nan 0.000 0.456 54 Y N 0.401 120.809 120.300 0.181 0.000 2.393 54 Y HA 0.481 5.034 4.550 0.006 0.000 0.341 54 Y C 1.239 177.227 175.900 0.146 0.000 0.988 54 Y CA -0.260 57.929 58.100 0.150 0.000 1.078 54 Y CB 2.068 40.612 38.460 0.140 0.000 1.203 54 Y HN 0.650 nan 8.280 nan 0.000 0.453 55 G N 2.080 111.031 108.800 0.253 0.000 2.645 55 G HA2 -0.321 3.642 3.960 0.005 0.000 0.239 55 G HA3 -0.321 3.642 3.960 0.005 0.000 0.239 55 G C 0.706 175.641 174.900 0.058 0.000 1.331 55 G CA 0.050 45.238 45.100 0.147 0.000 0.890 55 G HN 0.869 nan 8.290 nan 0.000 0.572 56 I N -0.505 120.018 120.570 -0.079 0.000 2.454 56 I HA 0.027 4.200 4.170 0.005 0.000 0.254 56 I C 1.997 177.911 176.117 -0.338 0.000 1.156 56 I CA 1.746 62.885 61.300 -0.269 0.000 1.433 56 I CB -0.149 37.561 38.000 -0.483 0.000 1.082 56 I HN 0.403 nan 8.210 nan 0.000 0.432 57 F N 0.179 120.161 119.950 0.054 0.000 2.695 57 F HA 0.198 4.728 4.527 0.005 0.000 0.303 57 F C 0.587 176.519 175.800 0.221 0.000 1.091 57 F CA -0.484 57.536 58.000 0.032 0.000 1.300 57 F CB 0.286 39.303 39.000 0.029 0.000 1.071 57 F HN -0.045 nan 8.300 nan 0.000 0.578 58 Q N 1.418 121.423 119.800 0.341 0.000 2.443 58 Q HA -0.198 4.145 4.340 0.005 0.000 0.337 58 Q C -0.371 175.900 176.000 0.451 0.000 1.401 58 Q CA 0.660 56.666 55.803 0.337 0.000 0.943 58 Q CB -1.792 27.115 28.738 0.281 0.000 1.177 58 Q HN 0.519 nan 8.270 nan 0.000 0.394 59 I N 1.109 121.954 120.570 0.457 0.000 2.441 59 I HA 0.090 4.263 4.170 0.005 0.000 0.287 59 I C 1.261 177.644 176.117 0.443 0.000 1.049 59 I CA -0.098 61.456 61.300 0.423 0.000 1.381 59 I CB 0.658 38.873 38.000 0.357 0.000 1.409 59 I HN 0.154 nan 8.210 nan 0.000 0.523 60 N N 3.933 122.910 118.700 0.462 0.000 2.514 60 N HA -0.001 4.742 4.740 0.005 0.000 0.277 60 N C 1.041 176.799 175.510 0.414 0.000 1.126 60 N CA -0.045 53.260 53.050 0.425 0.000 0.978 60 N CB 1.281 39.995 38.487 0.378 0.000 1.106 60 N HN 0.715 nan 8.380 nan 0.000 0.461 61 S N 3.427 119.326 115.700 0.332 0.000 2.474 61 S HA -0.122 4.350 4.470 0.005 0.000 0.235 61 S C 1.733 176.352 174.600 0.033 0.000 0.997 61 S CA 0.429 58.768 58.200 0.230 0.000 0.949 61 S CB -0.029 63.361 63.200 0.318 0.000 0.766 61 S HN 0.722 nan 8.310 nan 0.000 0.517 62 R N 0.030 120.488 120.500 -0.070 0.000 2.115 62 R HA -0.041 4.302 4.340 0.005 0.000 0.230 62 R C 1.004 176.933 176.300 -0.617 0.000 1.111 62 R CA 1.620 57.483 56.100 -0.395 0.000 0.976 62 R CB -0.155 29.775 30.300 -0.615 0.000 0.870 62 R HN 0.628 nan 8.270 nan 0.000 0.445 63 Y N -3.870 116.238 120.300 -0.321 0.000 2.494 63 Y HA 0.186 4.739 4.550 0.004 0.000 0.271 63 Y C 1.079 176.477 175.900 -0.837 0.000 1.113 63 Y CA -0.622 57.057 58.100 -0.700 0.000 1.240 63 Y CB 0.035 37.810 38.460 -1.141 0.000 1.268 63 Y HN -0.006 nan 8.280 nan 0.000 0.510 64 W N 0.128 121.503 121.300 0.124 0.000 2.683 64 W HA 0.291 4.953 4.660 0.004 0.000 0.267 64 W C 0.528 177.048 176.519 0.001 0.000 1.243 64 W CA 0.049 57.422 57.345 0.046 0.000 1.380 64 W CB 0.238 29.737 29.460 0.064 0.000 1.063 64 W HN 0.006 nan 8.180 nan 0.000 0.599 65 c N -0.444 118.262 118.600 0.177 0.000 2.994 65 c HA 0.655 5.228 4.570 0.005 0.000 0.304 65 c C -0.593 173.498 174.090 0.002 0.000 1.273 65 c CA -1.359 55.010 56.329 0.066 0.000 1.537 65 c CB 0.978 43.512 42.510 0.040 0.000 2.001 65 c HN 0.157 nan 8.230 nan 0.000 0.471 66 N N 1.034 119.715 118.700 -0.032 0.000 2.426 66 N HA 0.463 5.206 4.740 0.005 0.000 0.275 66 N C 0.077 175.555 175.510 -0.053 0.000 1.019 66 N CA -0.079 52.951 53.050 -0.033 0.000 0.941 66 N CB 1.051 39.525 38.487 -0.023 0.000 1.123 66 N HN 0.862 nan 8.380 nan 0.000 0.486 67 D N 1.932 122.322 120.400 -0.016 0.000 2.469 67 D HA 0.194 4.837 4.640 0.005 0.000 0.213 67 D C 1.150 177.466 176.300 0.026 0.000 1.135 67 D CA 0.225 54.225 54.000 -0.001 0.000 0.834 67 D CB -0.371 40.481 40.800 0.086 0.000 1.009 67 D HN 0.675 nan 8.370 nan 0.000 0.507 68 G N 2.019 110.829 108.800 0.016 0.000 2.228 68 G HA2 -0.423 3.539 3.960 0.005 0.000 0.270 68 G HA3 -0.423 3.539 3.960 0.005 0.000 0.270 68 G C 0.902 175.815 174.900 0.023 0.000 0.976 68 G CA 0.978 46.087 45.100 0.014 0.000 0.636 68 G HN 0.631 nan 8.290 nan 0.000 0.542 69 K N -0.451 119.975 120.400 0.043 0.000 2.413 69 K HA 0.377 4.700 4.320 0.005 0.000 0.204 69 K C -0.032 176.606 176.600 0.063 0.000 1.041 69 K CA 0.241 56.557 56.287 0.048 0.000 1.082 69 K CB 0.550 33.081 32.500 0.051 0.000 0.871 69 K HN 0.172 nan 8.250 nan 0.000 0.535 70 T N 3.934 118.519 114.554 0.053 0.000 2.743 70 T HA 0.292 4.645 4.350 0.005 0.000 0.292 70 T C -2.669 172.027 174.700 -0.006 0.000 0.972 70 T CA -1.627 60.496 62.100 0.039 0.000 0.967 70 T CB 1.376 70.263 68.868 0.032 0.000 0.926 70 T HN 0.016 nan 8.240 nan 0.000 0.459 71 P HA 0.193 nan 4.420 nan 0.000 0.261 71 P C 1.031 178.295 177.300 -0.059 0.000 1.183 71 P CA 0.501 63.586 63.100 -0.026 0.000 0.761 71 P CB 0.144 31.834 31.700 -0.017 0.000 0.785 72 G N 2.532 111.298 108.800 -0.055 0.000 2.321 72 G HA2 -0.160 3.803 3.960 0.005 0.000 0.287 72 G HA3 -0.160 3.803 3.960 0.005 0.000 0.287 72 G C 0.524 175.354 174.900 -0.118 0.000 1.018 72 G CA 0.110 45.165 45.100 -0.074 0.000 0.855 72 G HN 0.841 nan 8.290 nan 0.000 0.507 73 A N -1.080 121.668 122.820 -0.120 0.000 2.313 73 A HA 0.816 5.139 4.320 0.005 0.000 0.261 73 A C 0.668 178.159 177.584 -0.155 0.000 1.090 73 A CA -0.108 51.825 52.037 -0.174 0.000 0.807 73 A CB 0.636 19.558 19.000 -0.129 0.000 1.055 73 A HN 0.769 nan 8.150 nan 0.000 0.492 74 L N -0.105 120.997 121.223 -0.202 0.000 2.298 74 L HA 0.509 4.852 4.340 0.005 0.000 0.268 74 L C -0.033 176.734 176.870 -0.172 0.000 1.010 74 L CA -0.794 53.942 54.840 -0.173 0.000 0.812 74 L CB 1.403 43.348 42.059 -0.190 0.000 1.331 74 L HN 0.774 nan 8.230 nan 0.000 0.450 75 N N -0.248 118.338 118.700 -0.190 0.000 2.711 75 N HA 0.301 5.044 4.740 0.005 0.000 0.263 75 N C 0.167 175.447 175.510 -0.383 0.000 1.667 75 N CA 0.017 52.951 53.050 -0.194 0.000 0.785 75 N CB 1.193 39.600 38.487 -0.133 0.000 1.231 75 N HN 0.663 nan 8.380 nan 0.000 0.503 76 A N -0.087 122.563 122.820 -0.285 0.000 1.972 76 A HA -0.099 4.224 4.320 0.005 0.000 0.219 76 A C 1.816 179.338 177.584 -0.102 0.000 1.169 76 A CA 1.277 53.175 52.037 -0.233 0.000 0.635 76 A CB -0.499 18.414 19.000 -0.144 0.000 0.810 76 A HN 0.630 nan 8.150 nan 0.000 0.446 77 c N -1.681 116.964 118.600 0.074 0.000 2.576 77 c HA 0.230 4.803 4.570 0.005 0.000 0.267 77 c C 0.572 174.741 174.090 0.131 0.000 1.364 77 c CA -0.013 56.407 56.329 0.152 0.000 1.723 77 c CB -2.114 40.511 42.510 0.192 0.000 1.778 77 c HN 0.784 nan 8.230 nan 0.000 0.572 78 H N -0.594 118.531 119.070 0.091 0.000 2.592 78 H HA -0.139 4.420 4.556 0.005 0.000 0.323 78 H C -0.489 174.865 175.328 0.042 0.000 1.117 78 H CA 0.508 56.588 56.048 0.053 0.000 1.120 78 H CB -1.592 28.195 29.762 0.043 0.000 1.561 78 H HN 0.482 nan 8.280 nan 0.000 0.409 79 L N -0.459 120.815 121.223 0.085 0.000 2.415 79 L HA 0.450 4.792 4.340 0.005 0.000 0.256 79 L C 0.259 177.135 176.870 0.010 0.000 1.010 79 L CA -0.993 53.880 54.840 0.054 0.000 0.826 79 L CB 2.176 44.267 42.059 0.054 0.000 1.405 79 L HN 0.234 nan 8.230 nan 0.000 0.410 80 S N -0.494 115.199 115.700 -0.011 0.000 2.565 80 S HA 0.087 4.560 4.470 0.005 0.000 0.276 80 S C 1.052 175.584 174.600 -0.113 0.000 1.326 80 S CA -0.636 57.533 58.200 -0.052 0.000 1.045 80 S CB 0.984 64.159 63.200 -0.041 0.000 0.918 80 S HN 0.705 nan 8.310 nan 0.000 0.505 81 c N 3.444 121.902 118.600 -0.236 0.000 2.419 81 c HA -0.015 4.558 4.570 0.005 0.000 0.283 81 c C 3.013 176.859 174.090 -0.406 0.000 1.373 81 c CA 0.967 56.997 56.329 -0.499 0.000 1.781 81 c CB -1.902 39.902 42.510 -1.178 0.000 1.886 81 c HN 0.999 nan 8.230 nan 0.000 0.520 82 S N 1.086 116.653 115.700 -0.221 0.000 2.400 82 S HA -0.147 4.326 4.470 0.005 0.000 0.232 82 S C 2.022 176.599 174.600 -0.039 0.000 1.025 82 S CA 1.495 59.640 58.200 -0.090 0.000 0.993 82 S CB -0.241 62.932 63.200 -0.045 0.000 0.808 82 S HN 0.653 nan 8.310 nan 0.000 0.478 83 A N 0.898 123.695 122.820 -0.038 0.000 2.070 83 A HA 0.131 4.454 4.320 0.005 0.000 0.220 83 A C 1.848 179.446 177.584 0.024 0.000 1.159 83 A CA 0.994 53.031 52.037 0.001 0.000 0.656 83 A CB -0.519 18.486 19.000 0.008 0.000 0.800 83 A HN 0.611 nan 8.150 nan 0.000 0.453 84 L N -0.936 120.301 121.223 0.024 0.000 2.612 84 L HA 0.190 4.533 4.340 0.005 0.000 0.230 84 L C 0.930 177.869 176.870 0.114 0.000 1.140 84 L CA 0.063 54.955 54.840 0.087 0.000 0.896 84 L CB -0.058 42.083 42.059 0.136 0.000 1.065 84 L HN 0.316 nan 8.230 nan 0.000 0.447 85 L N -0.855 120.421 121.223 0.088 0.000 2.959 85 L HA 0.222 4.565 4.340 0.005 0.000 0.259 85 L C 0.438 177.348 176.870 0.067 0.000 1.185 85 L CA -0.107 54.794 54.840 0.102 0.000 0.998 85 L CB 0.350 42.483 42.059 0.122 0.000 1.337 85 L HN 0.281 nan 8.230 nan 0.000 0.555 86 Q N 0.063 119.895 119.800 0.054 0.000 2.306 86 Q HA 0.045 4.388 4.340 0.005 0.000 0.241 86 Q C 0.142 176.172 176.000 0.050 0.000 0.948 86 Q CA -0.482 55.345 55.803 0.041 0.000 0.886 86 Q CB 1.452 30.211 28.738 0.034 0.000 1.227 86 Q HN 0.006 nan 8.270 nan 0.000 0.457 87 D N 0.477 120.894 120.400 0.028 0.000 2.144 87 D HA -0.125 4.518 4.640 0.005 0.000 0.199 87 D C 0.242 176.580 176.300 0.064 0.000 0.984 87 D CA 1.032 55.038 54.000 0.011 0.000 0.834 87 D CB 0.049 40.819 40.800 -0.050 0.000 0.955 87 D HN 0.385 nan 8.370 nan 0.000 0.465 88 N N 1.134 119.865 118.700 0.052 0.000 2.420 88 N HA 0.004 4.747 4.740 0.005 0.000 0.262 88 N C 0.937 176.494 175.510 0.078 0.000 1.144 88 N CA -0.070 53.022 53.050 0.071 0.000 0.952 88 N CB 0.756 39.264 38.487 0.035 0.000 1.081 88 N HN 0.150 nan 8.380 nan 0.000 0.480 89 I N 1.490 122.118 120.570 0.097 0.000 3.735 89 I HA 0.160 4.333 4.170 0.005 0.000 0.310 89 I C 1.628 177.746 176.117 0.002 0.000 1.270 89 I CA -0.217 61.101 61.300 0.030 0.000 1.207 89 I CB 0.001 37.963 38.000 -0.064 0.000 1.013 89 I HN 0.333 nan 8.210 nan 0.000 0.452 90 A N 2.098 124.920 122.820 0.004 0.000 1.892 90 A HA -0.244 4.079 4.320 0.005 0.000 0.218 90 A C 1.935 179.510 177.584 -0.014 0.000 1.188 90 A CA 2.396 54.423 52.037 -0.017 0.000 0.631 90 A CB -0.670 18.324 19.000 -0.011 0.000 0.822 90 A HN 0.489 nan 8.150 nan 0.000 0.447 91 D N -0.247 120.159 120.400 0.009 0.000 2.144 91 D HA -0.012 4.630 4.640 0.005 0.000 0.200 91 D C 2.227 178.548 176.300 0.036 0.000 0.978 91 D CA 1.432 55.443 54.000 0.019 0.000 0.833 91 D CB -0.429 40.389 40.800 0.029 0.000 0.961 91 D HN 0.440 nan 8.370 nan 0.000 0.470 92 A N 0.541 123.397 122.820 0.061 0.000 1.930 92 A HA -0.116 4.207 4.320 0.005 0.000 0.217 92 A C 2.508 180.175 177.584 0.138 0.000 1.175 92 A CA 0.989 53.108 52.037 0.136 0.000 0.627 92 A CB -0.669 18.416 19.000 0.141 0.000 0.815 92 A HN 0.142 nan 8.150 nan 0.000 0.443 93 V N -0.237 119.705 119.914 0.047 0.000 2.427 93 V HA -0.219 3.903 4.120 0.005 0.000 0.248 93 V C 3.032 178.992 176.094 -0.224 0.000 1.051 93 V CA 1.805 64.031 62.300 -0.123 0.000 1.048 93 V CB -1.011 30.708 31.823 -0.173 0.000 0.666 93 V HN 0.617 nan 8.190 nan 0.000 0.456 94 A N -1.240 121.504 122.820 -0.128 0.000 1.902 94 A HA -0.290 4.033 4.320 0.005 0.000 0.217 94 A C 2.417 179.947 177.584 -0.090 0.000 1.181 94 A CA 2.110 54.077 52.037 -0.117 0.000 0.623 94 A CB -1.195 17.778 19.000 -0.045 0.000 0.818 94 A HN 0.598 nan 8.150 nan 0.000 0.443 95 c N -0.782 117.797 118.600 -0.035 0.000 2.446 95 c HA 0.135 4.708 4.570 0.005 0.000 0.277 95 c C 3.181 177.208 174.090 -0.106 0.000 1.275 95 c CA 1.102 57.425 56.329 -0.010 0.000 1.727 95 c CB -1.313 41.236 42.510 0.065 0.000 2.010 95 c HN 0.671 nan 8.230 nan 0.000 0.486 96 A N 0.226 122.960 122.820 -0.143 0.000 1.933 96 A HA -0.186 4.137 4.320 0.005 0.000 0.218 96 A C 2.198 179.706 177.584 -0.127 0.000 1.175 96 A CA 1.844 53.772 52.037 -0.183 0.000 0.628 96 A CB -0.559 18.018 19.000 -0.705 0.000 0.814 96 A HN 0.766 nan 8.150 nan 0.000 0.444 97 K N -0.931 119.308 120.400 -0.267 0.000 2.057 97 K HA -0.166 4.157 4.320 0.005 0.000 0.207 97 K C 2.322 178.940 176.600 0.030 0.000 1.049 97 K CA 1.472 57.614 56.287 -0.242 0.000 0.931 97 K CB -0.143 31.961 32.500 -0.661 0.000 0.714 97 K HN 0.343 nan 8.250 nan 0.000 0.440 98 R N 1.441 121.923 120.500 -0.030 0.000 2.081 98 R HA -0.111 4.232 4.340 0.005 0.000 0.235 98 R C 1.866 178.124 176.300 -0.069 0.000 1.131 98 R CA 1.439 57.559 56.100 0.033 0.000 0.960 98 R CB -0.839 29.513 30.300 0.086 0.000 0.856 98 R HN -0.027 nan 8.270 nan 0.000 0.436 99 V N 0.732 120.412 119.914 -0.389 0.000 2.255 99 V HA -0.255 3.868 4.120 0.005 0.000 0.247 99 V C 2.344 178.249 176.094 -0.314 0.000 1.051 99 V CA 1.965 63.772 62.300 -0.821 0.000 1.018 99 V CB -0.795 30.307 31.823 -1.202 0.000 0.641 99 V HN 0.470 nan 8.190 nan 0.000 0.445 100 V N -1.181 118.693 119.914 -0.067 0.000 3.141 100 V HA -0.093 4.030 4.120 0.005 0.000 0.265 100 V C 2.232 178.355 176.094 0.049 0.000 1.126 100 V CA 1.445 63.766 62.300 0.035 0.000 1.141 100 V CB -1.023 30.908 31.823 0.180 0.000 0.743 100 V HN 0.437 nan 8.190 nan 0.000 0.492 101 R N 0.432 120.985 120.500 0.088 0.000 2.235 101 R HA 0.043 4.386 4.340 0.005 0.000 0.213 101 R C 0.425 176.748 176.300 0.040 0.000 1.059 101 R CA 0.636 56.781 56.100 0.075 0.000 0.997 101 R CB -0.228 30.141 30.300 0.116 0.000 0.884 101 R HN 0.560 nan 8.270 nan 0.000 0.462 102 D N -0.201 120.222 120.400 0.037 0.000 2.377 102 D HA 0.058 4.700 4.640 0.005 0.000 0.245 102 D C -1.403 174.892 176.300 -0.009 0.000 1.196 102 D CA -1.855 52.166 54.000 0.035 0.000 0.962 102 D CB 0.358 41.206 40.800 0.080 0.000 1.127 102 D HN -0.240 nan 8.370 nan 0.000 0.471 103 P HA -0.200 nan 4.420 nan 0.000 0.217 103 P C 1.046 178.319 177.300 -0.045 0.000 1.162 103 P CA 1.676 64.760 63.100 -0.027 0.000 0.901 103 P CB 0.187 31.873 31.700 -0.023 0.000 0.793 104 Q N -1.166 118.601 119.800 -0.054 0.000 2.297 104 Q HA -0.021 4.322 4.340 0.005 0.000 0.208 104 Q C 1.434 177.367 176.000 -0.110 0.000 0.981 104 Q CA 0.887 56.648 55.803 -0.071 0.000 0.876 104 Q CB -0.609 28.084 28.738 -0.075 0.000 0.921 104 Q HN 0.291 nan 8.270 nan 0.000 0.446 105 G N 1.176 109.907 108.800 -0.116 0.000 2.566 105 G HA2 -0.377 3.586 3.960 0.005 0.000 0.280 105 G HA3 -0.377 3.586 3.960 0.005 0.000 0.280 105 G C 0.490 175.261 174.900 -0.215 0.000 1.225 105 G CA 0.134 45.139 45.100 -0.157 0.000 0.966 105 G HN 0.348 nan 8.290 nan 0.000 0.560 106 I N 1.549 121.873 120.570 -0.410 0.000 2.567 106 I HA -0.017 4.156 4.170 0.005 0.000 0.257 106 I C 2.615 178.467 176.117 -0.442 0.000 1.184 106 I CA 1.926 62.858 61.300 -0.614 0.000 1.451 106 I CB -0.225 36.962 38.000 -1.354 0.000 1.089 106 I HN 0.488 nan 8.210 nan 0.000 0.441 107 R N 0.206 120.509 120.500 -0.329 0.000 2.328 107 R HA 0.001 4.343 4.340 0.005 0.000 0.207 107 R C 2.239 178.564 176.300 0.042 0.000 1.056 107 R CA 0.747 56.839 56.100 -0.014 0.000 1.016 107 R CB -0.426 29.891 30.300 0.028 0.000 0.872 107 R HN 0.452 nan 8.270 nan 0.000 0.471 108 A N 0.708 123.487 122.820 -0.068 0.000 1.978 108 A HA -0.142 4.180 4.320 0.005 0.000 0.220 108 A C 0.384 177.866 177.584 -0.170 0.000 1.170 108 A CA 0.705 52.614 52.037 -0.213 0.000 0.636 108 A CB -0.214 18.477 19.000 -0.516 0.000 0.810 108 A HN 0.306 nan 8.150 nan 0.000 0.448 109 W N 0.180 121.484 121.300 0.007 0.000 2.342 109 W HA 0.366 5.028 4.660 0.004 0.000 0.310 109 W C 0.719 177.325 176.519 0.145 0.000 1.128 109 W CA -0.764 56.634 57.345 0.088 0.000 1.322 109 W CB 1.053 30.581 29.460 0.114 0.000 1.251 109 W HN -0.000 nan 8.180 nan 0.000 0.439 110 V N 3.870 123.962 119.914 0.295 0.000 2.392 110 V HA -0.334 3.789 4.120 0.005 0.000 0.249 110 V C 2.311 178.530 176.094 0.209 0.000 1.059 110 V CA 2.548 64.974 62.300 0.211 0.000 1.051 110 V CB -1.026 30.877 31.823 0.134 0.000 0.658 110 V HN 0.725 nan 8.190 nan 0.000 0.455 111 A N -1.061 121.909 122.820 0.249 0.000 1.972 111 A HA -0.278 4.045 4.320 0.005 0.000 0.219 111 A C 1.928 179.599 177.584 0.146 0.000 1.169 111 A CA 1.831 53.969 52.037 0.168 0.000 0.635 111 A CB -0.828 18.302 19.000 0.217 0.000 0.810 111 A HN 0.764 nan 8.150 nan 0.000 0.446 112 W N 0.815 122.167 121.300 0.087 0.000 2.379 112 W HA -0.172 4.490 4.660 0.005 0.000 0.307 112 W C 2.328 178.840 176.519 -0.012 0.000 1.200 112 W CA 1.935 59.292 57.345 0.020 0.000 1.297 112 W CB -0.129 29.348 29.460 0.029 0.000 1.140 112 W HN 0.259 nan 8.180 nan 0.000 0.507 113 R N 0.016 120.646 120.500 0.217 0.000 2.091 113 R HA -0.184 4.159 4.340 0.005 0.000 0.238 113 R C 1.876 178.068 176.300 -0.181 0.000 1.136 113 R CA 1.715 57.811 56.100 -0.005 0.000 0.959 113 R CB -0.859 29.522 30.300 0.134 0.000 0.856 113 R HN 0.230 nan 8.270 nan 0.000 0.437 114 N N 0.551 119.173 118.700 -0.130 0.000 2.188 114 N HA -0.101 4.641 4.740 0.005 0.000 0.184 114 N C 1.210 176.529 175.510 -0.319 0.000 1.018 114 N CA 1.222 54.158 53.050 -0.190 0.000 0.858 114 N CB 0.042 38.441 38.487 -0.147 0.000 0.989 114 N HN 0.287 nan 8.380 nan 0.000 0.426 115 R N -1.339 118.913 120.500 -0.414 0.000 2.509 115 R HA 0.344 4.687 4.340 0.005 0.000 0.297 115 R C 0.500 176.528 176.300 -0.452 0.000 0.951 115 R CA 0.002 55.767 56.100 -0.560 0.000 1.103 115 R CB 0.493 30.141 30.300 -1.087 0.000 1.283 115 R HN 0.191 nan 8.270 nan 0.000 0.534 116 c N -0.385 117.865 118.600 -0.583 0.000 3.054 116 c HA 0.117 4.690 4.570 0.005 0.000 0.527 116 c C 1.032 174.593 174.090 -0.882 0.000 1.347 116 c CA -0.302 55.621 56.329 -0.676 0.000 2.453 116 c CB 0.143 42.118 42.510 -0.891 0.000 3.406 116 c HN 0.395 nan 8.230 nan 0.000 0.562 117 Q N 2.278 121.320 119.800 -1.264 0.000 2.300 117 Q HA 0.054 4.396 4.340 0.005 0.000 0.280 117 Q C -0.078 175.665 176.000 -0.428 0.000 1.033 117 Q CA 0.872 56.072 55.803 -1.005 0.000 0.903 117 Q CB -0.125 28.128 28.738 -0.808 0.000 1.195 117 Q HN 0.665 nan 8.270 nan 0.000 0.386 118 N N 1.893 120.446 118.700 -0.246 0.000 2.725 118 N HA -0.221 4.522 4.740 0.005 0.000 0.249 118 N C -1.034 174.403 175.510 -0.121 0.000 1.103 118 N CA 0.364 53.337 53.050 -0.127 0.000 0.707 118 N CB -0.316 38.111 38.487 -0.100 0.000 1.043 118 N HN 0.525 nan 8.380 nan 0.000 0.553 119 R N 0.487 120.906 120.500 -0.135 0.000 2.873 119 R HA 0.287 4.630 4.340 0.005 0.000 0.264 119 R C -0.496 175.791 176.300 -0.023 0.000 1.026 119 R CA -0.707 55.342 56.100 -0.085 0.000 1.002 119 R CB 0.720 30.957 30.300 -0.105 0.000 1.174 119 R HN 0.020 nan 8.270 nan 0.000 0.488 120 D N 2.038 122.439 120.400 0.003 0.000 2.422 120 D HA 0.076 4.718 4.640 0.005 0.000 0.227 120 D C 0.787 177.126 176.300 0.066 0.000 1.190 120 D CA -0.201 53.813 54.000 0.023 0.000 0.905 120 D CB 0.816 41.619 40.800 0.005 0.000 1.034 120 D HN 0.336 nan 8.370 nan 0.000 0.507 121 V N 1.982 121.970 119.914 0.123 0.000 3.596 121 V HA 0.210 4.333 4.120 0.005 0.000 0.289 121 V C 1.956 178.181 176.094 0.218 0.000 1.336 121 V CA -0.115 62.350 62.300 0.274 0.000 1.137 121 V CB -0.423 31.602 31.823 0.337 0.000 0.966 121 V HN 0.285 nan 8.190 nan 0.000 0.428 122 R N 1.907 122.465 120.500 0.098 0.000 2.103 122 R HA -0.243 4.100 4.340 0.005 0.000 0.242 122 R C 2.449 178.771 176.300 0.037 0.000 1.142 122 R CA 2.346 58.488 56.100 0.069 0.000 0.960 122 R CB -0.455 29.866 30.300 0.035 0.000 0.858 122 R HN 0.884 nan 8.270 nan 0.000 0.439 123 Q N -0.353 119.413 119.800 -0.056 0.000 2.248 123 Q HA -0.228 4.114 4.340 0.005 0.000 0.208 123 Q C 1.189 177.097 176.000 -0.154 0.000 0.984 123 Q CA 1.729 57.442 55.803 -0.150 0.000 0.875 123 Q CB -0.465 28.106 28.738 -0.279 0.000 0.910 123 Q HN 0.429 nan 8.270 nan 0.000 0.433 124 Y N 1.035 121.384 120.300 0.081 0.000 2.352 124 Y HA -0.063 4.489 4.550 0.004 0.000 0.292 124 Y C 2.199 178.139 175.900 0.067 0.000 1.136 124 Y CA 1.165 59.322 58.100 0.096 0.000 1.227 124 Y CB 0.336 38.875 38.460 0.132 0.000 0.991 124 Y HN 0.247 nan 8.280 nan 0.000 0.545 125 V N -3.642 116.377 119.914 0.175 0.000 3.477 125 V HA 0.231 4.354 4.120 0.005 0.000 0.297 125 V C 0.233 176.367 176.094 0.066 0.000 1.433 125 V CA -0.400 61.968 62.300 0.113 0.000 1.052 125 V CB -0.160 31.731 31.823 0.113 0.000 0.895 125 V HN -0.073 nan 8.190 nan 0.000 0.438 126 Q N 1.938 121.767 119.800 0.049 0.000 2.311 126 Q HA 0.419 4.761 4.340 0.005 0.000 0.272 126 Q C 1.412 177.426 176.000 0.023 0.000 1.012 126 Q CA 1.229 57.049 55.803 0.028 0.000 0.891 126 Q CB 0.615 29.360 28.738 0.012 0.000 1.201 126 Q HN 0.973 nan 8.270 nan 0.000 0.391 127 G N 1.725 110.537 108.800 0.020 0.000 2.162 127 G HA2 -0.317 3.646 3.960 0.005 0.000 0.260 127 G HA3 -0.317 3.646 3.960 0.005 0.000 0.260 127 G C 0.688 175.598 174.900 0.017 0.000 0.976 127 G CA 0.253 45.363 45.100 0.016 0.000 0.655 127 G HN 0.660 nan 8.290 nan 0.000 0.533 128 c N 0.465 119.079 118.600 0.022 0.000 2.697 128 c HA 0.547 5.119 4.570 0.005 0.000 0.267 128 c C 2.289 176.389 174.090 0.017 0.000 1.278 128 c CA 0.524 56.864 56.329 0.019 0.000 1.708 128 c CB -0.905 41.618 42.510 0.022 0.000 1.860 128 c HN 2.052 nan 8.230 nan 0.000 0.589 129 G N 1.405 110.217 108.800 0.019 0.000 2.176 129 G HA2 -0.164 3.799 3.960 0.005 0.000 0.252 129 G HA3 -0.164 3.799 3.960 0.005 0.000 0.252 129 G C 0.048 174.960 174.900 0.020 0.000 1.024 129 G CA 0.656 45.766 45.100 0.017 0.000 0.755 129 G HN 0.940 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.929 119.914 0.026 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.318 62.300 0.030 0.000 1.235 130 V CB 0.000 31.844 31.823 0.035 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556