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 1gfj_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGADNAcHLS 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 0.000 176.578 176.600 -0.036 0.000 0.988 1 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 1 K CB 0.000 32.360 32.500 -0.234 0.000 1.064 2 V N 5.381 125.268 119.914 -0.045 0.000 2.328 2 V HA 0.420 4.542 4.120 0.004 0.000 0.278 2 V C -0.236 175.886 176.094 0.047 0.000 1.021 2 V CA -0.592 61.749 62.300 0.067 0.000 0.838 2 V CB 0.392 32.248 31.823 0.055 0.000 0.999 2 V HN 0.569 nan 8.190 nan 0.000 0.447 3 F N 2.460 122.422 119.950 0.019 0.000 2.450 3 F HA 0.269 4.798 4.527 0.003 0.000 0.339 3 F C 1.226 177.012 175.800 -0.024 0.000 1.146 3 F CA 0.072 58.045 58.000 -0.045 0.000 1.267 3 F CB 0.660 39.569 39.000 -0.153 0.000 1.178 3 F HN 0.457 nan 8.300 nan 0.000 0.585 4 E N 1.433 121.711 120.200 0.130 0.000 2.318 4 E HA 0.172 4.525 4.350 0.004 0.000 0.265 4 E C 0.947 177.527 176.600 -0.033 0.000 1.069 4 E CA -0.650 55.797 56.400 0.078 0.000 0.893 4 E CB 1.246 30.970 29.700 0.041 0.000 1.076 4 E HN 0.565 nan 8.360 nan 0.000 0.414 5 R N 1.103 121.581 120.500 -0.036 0.000 2.132 5 R HA -0.223 4.120 4.340 0.004 0.000 0.233 5 R C 1.927 178.145 176.300 -0.136 0.000 1.125 5 R CA 2.469 58.477 56.100 -0.152 0.000 0.914 5 R CB -0.546 29.794 30.300 0.068 0.000 0.845 5 R HN 0.650 nan 8.270 nan 0.000 0.431 6 c N 0.576 119.154 118.600 -0.037 0.000 2.432 6 c HA -0.030 4.543 4.570 0.004 0.000 0.280 6 c C 2.538 176.619 174.090 -0.016 0.000 1.353 6 c CA 0.708 57.026 56.329 -0.019 0.000 1.766 6 c CB -0.902 41.611 42.510 0.005 0.000 1.924 6 c HN 0.667 nan 8.230 nan 0.000 0.509 7 E N 0.675 120.880 120.200 0.008 0.000 2.051 7 E HA -0.247 4.106 4.350 0.004 0.000 0.192 7 E C 2.054 178.707 176.600 0.088 0.000 0.991 7 E CA 1.197 57.640 56.400 0.072 0.000 0.799 7 E CB -0.178 29.591 29.700 0.116 0.000 0.748 7 E HN 0.511 nan 8.360 nan 0.000 0.449 8 L N 0.857 122.068 121.223 -0.021 0.000 2.056 8 L HA -0.047 4.295 4.340 0.004 0.000 0.207 8 L C 2.298 179.022 176.870 -0.243 0.000 1.078 8 L CA 2.131 56.777 54.840 -0.322 0.000 0.749 8 L CB -0.770 40.891 42.059 -0.663 0.000 0.901 8 L HN 0.175 nan 8.230 nan 0.000 0.433 9 A N -0.357 122.370 122.820 -0.155 0.000 1.908 9 A HA -0.244 4.079 4.320 0.004 0.000 0.218 9 A C 2.452 180.010 177.584 -0.044 0.000 1.181 9 A CA 2.001 53.996 52.037 -0.071 0.000 0.627 9 A CB -0.561 18.430 19.000 -0.016 0.000 0.818 9 A HN 0.516 nan 8.150 nan 0.000 0.445 10 R N -1.263 119.219 120.500 -0.030 0.000 2.090 10 R HA -0.049 4.294 4.340 0.004 0.000 0.228 10 R C 2.260 178.547 176.300 -0.022 0.000 1.110 10 R CA 1.578 57.671 56.100 -0.012 0.000 0.973 10 R CB -0.591 29.711 30.300 0.005 0.000 0.869 10 R HN 0.541 nan 8.270 nan 0.000 0.440 11 T N 1.767 116.302 114.554 -0.031 0.000 2.708 11 T HA -0.102 4.251 4.350 0.004 0.000 0.266 11 T C 1.887 176.531 174.700 -0.094 0.000 1.037 11 T CA 1.060 63.139 62.100 -0.034 0.000 1.146 11 T CB -0.136 68.730 68.868 -0.003 0.000 0.865 11 T HN 0.124 nan 8.240 nan 0.000 0.435 12 L N 0.543 121.681 121.223 -0.143 0.000 2.046 12 L HA -0.078 4.265 4.340 0.004 0.000 0.208 12 L C 2.723 179.526 176.870 -0.111 0.000 1.077 12 L CA 1.344 56.087 54.840 -0.161 0.000 0.747 12 L CB -0.451 41.511 42.059 -0.162 0.000 0.896 12 L HN 0.213 nan 8.230 nan 0.000 0.432 13 K N 0.391 120.758 120.400 -0.056 0.000 2.057 13 K HA -0.178 4.145 4.320 0.004 0.000 0.207 13 K C 2.259 178.845 176.600 -0.024 0.000 1.049 13 K CA 1.310 57.585 56.287 -0.020 0.000 0.931 13 K CB 0.023 32.526 32.500 0.005 0.000 0.714 13 K HN 0.184 nan 8.250 nan 0.000 0.440 14 R N 0.242 120.725 120.500 -0.028 0.000 2.193 14 R HA -0.057 4.286 4.340 0.004 0.000 0.229 14 R C 1.863 178.141 176.300 -0.035 0.000 1.110 14 R CA 0.832 56.919 56.100 -0.021 0.000 0.988 14 R CB -0.122 30.170 30.300 -0.013 0.000 0.871 14 R HN 0.257 nan 8.270 nan 0.000 0.458 15 L N -0.159 121.024 121.223 -0.066 0.000 2.612 15 L HA 0.157 4.500 4.340 0.004 0.000 0.230 15 L C 0.863 177.670 176.870 -0.106 0.000 1.140 15 L CA 0.220 55.005 54.840 -0.092 0.000 0.896 15 L CB 0.237 42.219 42.059 -0.129 0.000 1.065 15 L HN 0.398 nan 8.230 nan 0.000 0.447 16 G N -0.432 108.330 108.800 -0.064 0.000 2.160 16 G HA2 -0.276 3.686 3.960 0.004 0.000 0.244 16 G HA3 -0.276 3.686 3.960 0.004 0.000 0.244 16 G C 0.754 175.643 174.900 -0.018 0.000 1.022 16 G CA 0.180 45.269 45.100 -0.019 0.000 0.741 16 G HN 0.153 nan 8.290 nan 0.000 0.508 17 M N 0.048 119.592 119.600 -0.094 0.000 2.514 17 M HA 0.137 4.619 4.480 0.004 0.000 0.258 17 M C 0.837 177.250 176.300 0.188 0.000 1.119 17 M CA 0.210 55.430 55.300 -0.133 0.000 1.111 17 M CB -0.363 31.901 32.600 -0.561 0.000 1.390 17 M HN 0.239 nan 8.290 nan 0.000 0.475 18 D N 1.321 121.809 120.400 0.147 0.000 2.346 18 D HA 0.286 4.929 4.640 0.004 0.000 0.267 18 D C 1.167 177.580 176.300 0.188 0.000 1.320 18 D CA 1.166 55.277 54.000 0.184 0.000 0.951 18 D CB 0.057 40.923 40.800 0.110 0.000 1.079 18 D HN 0.579 nan 8.370 nan 0.000 0.509 19 G N 3.676 112.609 108.800 0.222 0.000 2.157 19 G HA2 -0.331 3.632 3.960 0.004 0.000 0.248 19 G HA3 -0.331 3.632 3.960 0.004 0.000 0.248 19 G C 0.287 175.278 174.900 0.152 0.000 0.979 19 G CA 0.095 45.281 45.100 0.142 0.000 0.650 19 G HN 0.590 nan 8.290 nan 0.000 0.529 20 Y N 2.615 123.022 120.300 0.179 0.000 2.729 20 Y HA 0.336 4.889 4.550 0.005 0.000 0.331 20 Y C 1.471 177.446 175.900 0.125 0.000 1.208 20 Y CA 0.457 58.653 58.100 0.159 0.000 1.521 20 Y CB 0.350 38.934 38.460 0.207 0.000 1.233 20 Y HN 0.348 nan 8.280 nan 0.000 0.539 21 R N 4.160 124.377 120.500 -0.471 0.000 3.405 21 R HA -0.214 4.128 4.340 0.004 0.000 0.258 21 R C 1.038 177.260 176.300 -0.131 0.000 1.030 21 R CA 0.967 56.889 56.100 -0.296 0.000 0.691 21 R CB -2.270 27.881 30.300 -0.248 0.000 1.093 21 R HN 1.422 nan 8.270 nan 0.000 0.448 22 G N -0.689 108.058 108.800 -0.089 0.000 2.162 22 G HA2 -0.334 3.628 3.960 0.004 0.000 0.260 22 G HA3 -0.334 3.628 3.960 0.004 0.000 0.260 22 G C 0.289 175.149 174.900 -0.067 0.000 0.976 22 G CA 0.384 45.447 45.100 -0.062 0.000 0.655 22 G HN 0.440 nan 8.290 nan 0.000 0.533 23 I N 2.565 123.094 120.570 -0.068 0.000 2.304 23 I HA 0.384 4.557 4.170 0.004 0.000 0.291 23 I C 1.199 177.281 176.117 -0.058 0.000 1.018 23 I CA -0.188 60.993 61.300 -0.199 0.000 1.260 23 I CB 1.397 39.067 38.000 -0.550 0.000 1.390 23 I HN 0.319 nan 8.210 nan 0.000 0.475 24 S N 5.511 121.185 115.700 -0.045 0.000 2.584 24 S HA 0.100 4.573 4.470 0.004 0.000 0.270 24 S C 0.989 175.671 174.600 0.135 0.000 1.346 24 S CA -0.651 57.588 58.200 0.065 0.000 1.018 24 S CB 1.184 64.422 63.200 0.063 0.000 0.899 24 S HN 0.603 nan 8.310 nan 0.000 0.542 25 L N 2.324 123.680 121.223 0.223 0.000 2.079 25 L HA -0.011 4.332 4.340 0.004 0.000 0.210 25 L C 2.682 179.691 176.870 0.231 0.000 1.081 25 L CA 2.346 57.359 54.840 0.289 0.000 0.752 25 L CB -1.465 40.702 42.059 0.180 0.000 0.896 25 L HN 0.979 nan 8.230 nan 0.000 0.433 26 A N -0.872 122.051 122.820 0.171 0.000 1.978 26 A HA -0.222 4.101 4.320 0.004 0.000 0.220 26 A C 2.133 179.797 177.584 0.133 0.000 1.170 26 A CA 1.875 54.022 52.037 0.183 0.000 0.636 26 A CB -0.674 18.439 19.000 0.189 0.000 0.810 26 A HN 0.604 nan 8.150 nan 0.000 0.448 27 N N -1.115 117.639 118.700 0.090 0.000 2.171 27 N HA -0.154 4.589 4.740 0.004 0.000 0.184 27 N C 1.642 177.164 175.510 0.020 0.000 1.021 27 N CA 1.356 54.455 53.050 0.082 0.000 0.854 27 N CB -0.365 38.114 38.487 -0.013 0.000 0.994 27 N HN 0.778 nan 8.380 nan 0.000 0.426 28 W N 1.271 122.573 121.300 0.003 0.000 2.358 28 W HA -0.003 4.659 4.660 0.003 0.000 0.303 28 W C 2.430 178.957 176.519 0.014 0.000 1.208 28 W CA 0.142 57.456 57.345 -0.052 0.000 1.274 28 W CB -0.141 29.281 29.460 -0.063 0.000 1.138 28 W HN -0.001 nan 8.180 nan 0.000 0.515 29 M N -0.660 119.076 119.600 0.227 0.000 2.086 29 M HA -0.214 4.269 4.480 0.004 0.000 0.261 29 M C 2.247 178.497 176.300 -0.084 0.000 1.067 29 M CA 1.347 56.719 55.300 0.121 0.000 1.116 29 M CB -2.004 30.681 32.600 0.143 0.000 1.348 29 M HN 0.207 nan 8.290 nan 0.000 0.407 30 c N 0.706 119.065 118.600 -0.403 0.000 2.413 30 c HA -0.164 4.409 4.570 0.004 0.000 0.277 30 c C 2.837 176.899 174.090 -0.047 0.000 1.265 30 c CA 0.931 56.872 56.329 -0.648 0.000 1.752 30 c CB -1.286 40.936 42.510 -0.480 0.000 1.998 30 c HN 0.536 nan 8.230 nan 0.000 0.489 31 L N 2.035 123.310 121.223 0.086 0.000 1.994 31 L HA 0.083 4.426 4.340 0.004 0.000 0.208 31 L C 2.653 179.586 176.870 0.106 0.000 1.071 31 L CA 2.688 57.598 54.840 0.118 0.000 0.745 31 L CB -1.044 40.996 42.059 -0.033 0.000 0.892 31 L HN 0.325 nan 8.230 nan 0.000 0.431 32 A N -0.608 122.314 122.820 0.170 0.000 1.933 32 A HA -0.236 4.087 4.320 0.004 0.000 0.218 32 A C 2.319 179.886 177.584 -0.028 0.000 1.175 32 A CA 1.882 53.981 52.037 0.104 0.000 0.628 32 A CB -0.623 18.437 19.000 0.099 0.000 0.814 32 A HN 0.467 nan 8.150 nan 0.000 0.444 33 K N -0.663 119.663 120.400 -0.125 0.000 2.009 33 K HA -0.179 4.144 4.320 0.004 0.000 0.210 33 K C 1.553 177.790 176.600 -0.605 0.000 1.049 33 K CA 2.009 57.909 56.287 -0.645 0.000 0.929 33 K CB -0.633 31.526 32.500 -0.569 0.000 0.714 33 K HN 0.625 nan 8.250 nan 0.000 0.440 34 W N 1.068 122.295 121.300 -0.121 0.000 2.518 34 W HA 0.029 4.690 4.660 0.002 0.000 0.273 34 W C 2.094 178.595 176.519 -0.030 0.000 1.247 34 W CA 0.351 57.658 57.345 -0.064 0.000 1.288 34 W CB 0.186 29.622 29.460 -0.040 0.000 1.107 34 W HN 0.129 nan 8.180 nan 0.000 0.586 35 E N -0.343 119.934 120.200 0.129 0.000 2.051 35 E HA -0.108 4.245 4.350 0.004 0.000 0.189 35 E C 1.990 178.623 176.600 0.056 0.000 0.979 35 E CA 1.844 58.318 56.400 0.122 0.000 0.803 35 E CB -0.471 29.299 29.700 0.117 0.000 0.761 35 E HN 0.310 nan 8.360 nan 0.000 0.451 36 S N -2.424 113.259 115.700 -0.028 0.000 2.787 36 S HA 0.320 4.793 4.470 0.004 0.000 0.255 36 S C 1.279 175.809 174.600 -0.117 0.000 1.051 36 S CA 0.477 58.651 58.200 -0.044 0.000 1.124 36 S CB 1.014 64.200 63.200 -0.024 0.000 1.104 36 S HN 0.242 nan 8.310 nan 0.000 0.623 37 G N 1.480 110.117 108.800 -0.273 0.000 2.198 37 G HA2 -0.331 3.632 3.960 0.004 0.000 0.260 37 G HA3 -0.331 3.632 3.960 0.004 0.000 0.260 37 G C 0.291 175.003 174.900 -0.313 0.000 1.025 37 G CA 0.125 44.968 45.100 -0.429 0.000 0.769 37 G HN 1.002 nan 8.290 nan 0.000 0.507 38 Y N -3.154 117.096 120.300 -0.083 0.000 4.490 38 Y HA -0.258 4.296 4.550 0.006 0.000 0.233 38 Y C 1.025 176.947 175.900 0.037 0.000 1.101 38 Y CA 0.392 58.463 58.100 -0.049 0.000 2.010 38 Y CB -1.740 36.731 38.460 0.019 0.000 1.622 38 Y HN 0.589 nan 8.280 nan 0.000 0.675 39 N N 1.432 120.198 118.700 0.110 0.000 2.457 39 N HA 0.182 4.924 4.740 0.004 0.000 0.250 39 N C 0.879 176.430 175.510 0.069 0.000 0.982 39 N CA 0.392 53.496 53.050 0.091 0.000 0.941 39 N CB 1.244 39.755 38.487 0.040 0.000 1.120 39 N HN 0.216 nan 8.380 nan 0.000 0.505 40 T N 1.135 115.749 114.554 0.100 0.000 2.962 40 T HA -0.029 4.324 4.350 0.004 0.000 0.270 40 T C 1.264 176.007 174.700 0.072 0.000 1.088 40 T CA 0.966 63.112 62.100 0.076 0.000 1.127 40 T CB -0.039 68.896 68.868 0.113 0.000 0.883 40 T HN 0.469 nan 8.240 nan 0.000 0.493 41 R N 1.026 121.565 120.500 0.065 0.000 2.317 41 R HA 0.488 4.830 4.340 0.004 0.000 0.208 41 R C 0.930 177.269 176.300 0.065 0.000 0.914 41 R CA 0.045 56.186 56.100 0.068 0.000 1.060 41 R CB 0.021 30.350 30.300 0.048 0.000 1.015 41 R HN 0.457 nan 8.270 nan 0.000 0.498 42 A N 1.818 124.671 122.820 0.055 0.000 2.540 42 A HA 0.151 4.474 4.320 0.004 0.000 0.239 42 A C 0.397 178.006 177.584 0.041 0.000 1.061 42 A CA 0.511 52.573 52.037 0.042 0.000 0.758 42 A CB 0.123 19.145 19.000 0.035 0.000 0.991 42 A HN 0.283 nan 8.150 nan 0.000 0.502 43 T N -0.181 114.377 114.554 0.007 0.000 2.916 43 T HA 0.604 4.957 4.350 0.004 0.000 0.305 43 T C -0.958 173.718 174.700 -0.040 0.000 1.119 43 T CA -0.861 61.200 62.100 -0.065 0.000 1.008 43 T CB 1.520 70.330 68.868 -0.097 0.000 1.129 43 T HN 0.749 nan 8.240 nan 0.000 0.480 44 N N 0.916 119.578 118.700 -0.063 0.000 2.500 44 N HA 0.363 5.106 4.740 0.004 0.000 0.291 44 N C -1.809 173.720 175.510 0.031 0.000 1.092 44 N CA -0.715 52.339 53.050 0.007 0.000 0.890 44 N CB 1.429 39.933 38.487 0.029 0.000 1.466 44 N HN 0.821 nan 8.380 nan 0.000 0.507 45 Y N 3.054 123.316 120.300 -0.062 0.000 2.304 45 Y HA 0.435 4.987 4.550 0.003 0.000 0.328 45 Y C -0.509 175.381 175.900 -0.017 0.000 1.123 45 Y CA -0.550 57.520 58.100 -0.050 0.000 1.218 45 Y CB 0.794 39.232 38.460 -0.037 0.000 1.207 45 Y HN 0.481 nan 8.280 nan 0.000 0.495 46 N N 5.550 123.854 118.700 -0.659 0.000 2.546 46 N HA 0.216 4.959 4.740 0.004 0.000 0.238 46 N C 0.258 175.242 175.510 -0.876 0.000 0.984 46 N CA 0.172 52.907 53.050 -0.526 0.000 0.935 46 N CB 1.775 40.102 38.487 -0.267 0.000 1.122 46 N HN 0.879 nan 8.380 nan 0.000 0.510 47 A N 2.108 124.529 122.820 -0.665 0.000 1.972 47 A HA -0.061 4.262 4.320 0.004 0.000 0.219 47 A C 2.059 179.512 177.584 -0.218 0.000 1.169 47 A CA 1.858 53.646 52.037 -0.414 0.000 0.635 47 A CB -0.610 18.338 19.000 -0.087 0.000 0.810 47 A HN 0.619 nan 8.150 nan 0.000 0.446 48 G N 0.608 109.300 108.800 -0.181 0.000 2.459 48 G HA2 -0.253 3.710 3.960 0.004 0.000 0.217 48 G HA3 -0.253 3.710 3.960 0.004 0.000 0.217 48 G C 1.032 175.876 174.900 -0.093 0.000 1.183 48 G CA 1.414 46.453 45.100 -0.101 0.000 0.776 48 G HN 0.702 nan 8.290 nan 0.000 0.552 49 D N -1.461 118.864 120.400 -0.125 0.000 2.501 49 D HA 0.075 4.718 4.640 0.004 0.000 0.224 49 D C 0.804 177.051 176.300 -0.089 0.000 1.202 49 D CA -0.580 53.365 54.000 -0.091 0.000 0.829 49 D CB -0.360 40.392 40.800 -0.080 0.000 1.023 49 D HN 0.288 nan 8.370 nan 0.000 0.499 50 R N 0.008 120.432 120.500 -0.127 0.000 3.627 50 R HA -0.158 4.185 4.340 0.004 0.000 0.281 50 R C -0.164 176.180 176.300 0.074 0.000 1.140 50 R CA 1.039 57.144 56.100 0.008 0.000 0.761 50 R CB -2.670 27.692 30.300 0.104 0.000 1.181 50 R HN 0.535 nan 8.270 nan 0.000 0.472 51 S N -1.393 114.273 115.700 -0.057 0.000 2.704 51 S HA 0.751 5.224 4.470 0.004 0.000 0.305 51 S C 0.019 174.663 174.600 0.073 0.000 1.107 51 S CA -0.628 57.593 58.200 0.035 0.000 0.993 51 S CB 2.904 66.088 63.200 -0.027 0.000 1.110 51 S HN 0.093 nan 8.310 nan 0.000 0.534 52 T N 1.535 116.164 114.554 0.126 0.000 2.893 52 T HA 0.490 4.843 4.350 0.004 0.000 0.293 52 T C -1.751 172.901 174.700 -0.080 0.000 1.027 52 T CA -0.737 61.358 62.100 -0.009 0.000 0.988 52 T CB 1.388 70.158 68.868 -0.164 0.000 1.043 52 T HN 0.632 nan 8.240 nan 0.000 0.461 53 D N 1.882 122.209 120.400 -0.121 0.000 2.232 53 D HA 0.353 4.996 4.640 0.004 0.000 0.242 53 D C -0.849 175.387 176.300 -0.106 0.000 1.093 53 D CA -0.008 54.013 54.000 0.035 0.000 0.845 53 D CB 1.134 41.999 40.800 0.108 0.000 1.124 53 D HN 0.439 nan 8.370 nan 0.000 0.467 54 Y N 0.415 120.826 120.300 0.185 0.000 2.393 54 Y HA 0.488 5.041 4.550 0.006 0.000 0.341 54 Y C 1.256 177.243 175.900 0.146 0.000 0.988 54 Y CA -0.316 57.874 58.100 0.151 0.000 1.078 54 Y CB 2.086 40.628 38.460 0.138 0.000 1.203 54 Y HN 0.644 nan 8.280 nan 0.000 0.453 55 G N 1.970 110.922 108.800 0.254 0.000 2.693 55 G HA2 -0.317 3.645 3.960 0.004 0.000 0.226 55 G HA3 -0.317 3.645 3.960 0.004 0.000 0.226 55 G C 0.640 175.569 174.900 0.049 0.000 1.354 55 G CA 0.026 45.212 45.100 0.143 0.000 0.873 55 G HN 0.863 nan 8.290 nan 0.000 0.562 56 I N -0.456 120.055 120.570 -0.098 0.000 2.454 56 I HA 0.048 4.221 4.170 0.004 0.000 0.254 56 I C 1.943 177.837 176.117 -0.371 0.000 1.156 56 I CA 1.697 62.820 61.300 -0.295 0.000 1.433 56 I CB -0.153 37.539 38.000 -0.513 0.000 1.082 56 I HN 0.401 nan 8.210 nan 0.000 0.432 57 F N 0.004 119.986 119.950 0.054 0.000 2.678 57 F HA 0.208 4.738 4.527 0.005 0.000 0.305 57 F C 0.566 176.498 175.800 0.219 0.000 1.090 57 F CA -0.518 57.496 58.000 0.022 0.000 1.272 57 F CB 0.314 39.322 39.000 0.014 0.000 1.060 57 F HN -0.068 nan 8.300 nan 0.000 0.576 58 Q N 1.462 121.470 119.800 0.346 0.000 2.443 58 Q HA -0.200 4.143 4.340 0.004 0.000 0.337 58 Q C -0.343 175.943 176.000 0.476 0.000 1.401 58 Q CA 0.663 56.675 55.803 0.349 0.000 0.943 58 Q CB -1.834 27.076 28.738 0.288 0.000 1.177 58 Q HN 0.528 nan 8.270 nan 0.000 0.394 59 I N 1.233 122.092 120.570 0.481 0.000 2.452 59 I HA 0.058 4.231 4.170 0.004 0.000 0.287 59 I C 1.294 177.692 176.117 0.469 0.000 1.079 59 I CA -0.022 61.545 61.300 0.446 0.000 1.387 59 I CB 0.512 38.732 38.000 0.367 0.000 1.404 59 I HN 0.159 nan 8.210 nan 0.000 0.522 60 N N 4.189 123.186 118.700 0.495 0.000 2.520 60 N HA -0.020 4.723 4.740 0.004 0.000 0.273 60 N C 1.095 176.856 175.510 0.417 0.000 1.155 60 N CA -0.002 53.314 53.050 0.443 0.000 0.967 60 N CB 1.213 39.935 38.487 0.392 0.000 1.092 60 N HN 0.711 nan 8.380 nan 0.000 0.457 61 S N 3.447 119.340 115.700 0.322 0.000 2.474 61 S HA -0.123 4.349 4.470 0.004 0.000 0.235 61 S C 1.739 176.336 174.600 -0.005 0.000 0.997 61 S CA 0.425 58.755 58.200 0.216 0.000 0.949 61 S CB -0.027 63.359 63.200 0.309 0.000 0.766 61 S HN 0.722 nan 8.310 nan 0.000 0.517 62 R N 0.112 120.517 120.500 -0.157 0.000 2.115 62 R HA -0.058 4.285 4.340 0.004 0.000 0.230 62 R C 1.047 176.927 176.300 -0.700 0.000 1.111 62 R CA 1.688 57.478 56.100 -0.517 0.000 0.976 62 R CB -0.174 29.602 30.300 -0.875 0.000 0.870 62 R HN 0.641 nan 8.270 nan 0.000 0.445 63 Y N -3.853 116.253 120.300 -0.324 0.000 2.585 63 Y HA 0.197 4.749 4.550 0.004 0.000 0.272 63 Y C 1.138 176.565 175.900 -0.787 0.000 1.119 63 Y CA -0.593 57.083 58.100 -0.706 0.000 1.255 63 Y CB -0.071 37.652 38.460 -1.227 0.000 1.284 63 Y HN -0.004 nan 8.280 nan 0.000 0.499 64 W N 0.190 121.570 121.300 0.133 0.000 2.683 64 W HA 0.310 4.972 4.660 0.004 0.000 0.267 64 W C 0.485 177.006 176.519 0.004 0.000 1.243 64 W CA -0.014 57.365 57.345 0.056 0.000 1.380 64 W CB 0.292 29.799 29.460 0.080 0.000 1.063 64 W HN 0.015 nan 8.180 nan 0.000 0.599 65 c N -0.547 118.160 118.600 0.179 0.000 3.171 65 c HA 0.669 5.242 4.570 0.004 0.000 0.308 65 c C -0.647 173.442 174.090 -0.002 0.000 1.334 65 c CA -1.361 55.007 56.329 0.065 0.000 1.473 65 c CB 0.993 43.527 42.510 0.040 0.000 1.866 65 c HN 0.160 nan 8.230 nan 0.000 0.465 66 N N 0.889 119.566 118.700 -0.038 0.000 2.419 66 N HA 0.499 5.241 4.740 0.004 0.000 0.277 66 N C 0.029 175.504 175.510 -0.058 0.000 1.006 66 N CA -0.089 52.938 53.050 -0.039 0.000 0.923 66 N CB 1.098 39.566 38.487 -0.030 0.000 1.140 66 N HN 0.861 nan 8.380 nan 0.000 0.488 67 D N 1.989 122.375 120.400 -0.023 0.000 2.503 67 D HA 0.191 4.834 4.640 0.004 0.000 0.218 67 D C 1.154 177.467 176.300 0.022 0.000 1.183 67 D CA 0.214 54.211 54.000 -0.006 0.000 0.827 67 D CB -0.388 40.458 40.800 0.075 0.000 1.034 67 D HN 0.693 nan 8.370 nan 0.000 0.510 68 G N 2.086 110.892 108.800 0.011 0.000 2.228 68 G HA2 -0.436 3.526 3.960 0.004 0.000 0.270 68 G HA3 -0.436 3.526 3.960 0.004 0.000 0.270 68 G C 0.941 175.853 174.900 0.019 0.000 0.976 68 G CA 1.074 46.180 45.100 0.010 0.000 0.636 68 G HN 0.635 nan 8.290 nan 0.000 0.542 69 K N -0.457 119.966 120.400 0.038 0.000 2.387 69 K HA 0.365 4.687 4.320 0.004 0.000 0.203 69 K C 0.012 176.646 176.600 0.056 0.000 1.030 69 K CA 0.324 56.637 56.287 0.043 0.000 1.099 69 K CB 0.492 33.020 32.500 0.046 0.000 0.863 69 K HN 0.176 nan 8.250 nan 0.000 0.529 70 T N 4.030 118.612 114.554 0.046 0.000 2.743 70 T HA 0.281 4.634 4.350 0.004 0.000 0.292 70 T C -2.659 172.034 174.700 -0.011 0.000 0.972 70 T CA -1.615 60.503 62.100 0.031 0.000 0.967 70 T CB 1.314 70.194 68.868 0.021 0.000 0.926 70 T HN 0.022 nan 8.240 nan 0.000 0.459 71 P HA 0.184 nan 4.420 nan 0.000 0.260 71 P C 1.014 178.281 177.300 -0.055 0.000 1.185 71 P CA 0.559 63.643 63.100 -0.026 0.000 0.763 71 P CB 0.094 31.784 31.700 -0.018 0.000 0.776 72 G N 2.534 111.303 108.800 -0.051 0.000 2.341 72 G HA2 -0.128 3.835 3.960 0.004 0.000 0.292 72 G HA3 -0.128 3.835 3.960 0.004 0.000 0.292 72 G C 0.475 175.314 174.900 -0.102 0.000 1.021 72 G CA 0.062 45.123 45.100 -0.064 0.000 0.905 72 G HN 0.836 nan 8.290 nan 0.000 0.508 73 A N -0.804 121.951 122.820 -0.109 0.000 2.287 73 A HA 0.688 5.011 4.320 0.004 0.000 0.273 73 A C 0.350 177.849 177.584 -0.142 0.000 1.091 73 A CA -0.162 51.778 52.037 -0.161 0.000 0.817 73 A CB 0.744 19.661 19.000 -0.138 0.000 1.069 73 A HN 0.282 nan 8.150 nan 0.000 0.492 74 D N -0.459 119.829 120.400 -0.186 0.000 2.494 74 D HA 0.417 5.060 4.640 0.004 0.000 0.259 74 D C -0.684 175.513 176.300 -0.171 0.000 1.109 74 D CA -0.125 53.776 54.000 -0.165 0.000 1.040 74 D CB 1.090 41.782 40.800 -0.179 0.000 1.175 74 D HN 0.455 nan 8.370 nan 0.000 0.584 75 N N -0.545 118.037 118.700 -0.198 0.000 2.697 75 N HA 0.220 4.962 4.740 0.004 0.000 0.253 75 N C -0.059 175.219 175.510 -0.386 0.000 1.604 75 N CA -0.348 52.578 53.050 -0.206 0.000 0.772 75 N CB 0.513 38.899 38.487 -0.168 0.000 1.267 75 N HN 0.279 nan 8.380 nan 0.000 0.510 76 A N -0.238 122.430 122.820 -0.254 0.000 2.019 76 A HA -0.090 4.232 4.320 0.004 0.000 0.219 76 A C 1.854 179.442 177.584 0.005 0.000 1.164 76 A CA 1.251 53.190 52.037 -0.162 0.000 0.644 76 A CB -0.459 18.483 19.000 -0.096 0.000 0.805 76 A HN 0.621 nan 8.150 nan 0.000 0.449 77 c N -2.000 116.674 118.600 0.123 0.000 2.618 77 c HA 0.232 4.805 4.570 0.004 0.000 0.264 77 c C 0.560 174.753 174.090 0.171 0.000 1.334 77 c CA 0.055 56.499 56.329 0.192 0.000 1.731 77 c CB -1.825 40.809 42.510 0.208 0.000 1.852 77 c HN 0.798 nan 8.230 nan 0.000 0.566 78 H N -0.632 118.495 119.070 0.095 0.000 2.672 78 H HA -0.128 4.431 4.556 0.005 0.000 0.325 78 H C -0.568 174.787 175.328 0.044 0.000 1.158 78 H CA 0.537 56.618 56.048 0.055 0.000 1.134 78 H CB -1.660 28.128 29.762 0.045 0.000 1.553 78 H HN 0.462 nan 8.280 nan 0.000 0.419 79 L N -0.242 121.028 121.223 0.079 0.000 2.424 79 L HA 0.443 4.786 4.340 0.004 0.000 0.258 79 L C 0.240 177.114 176.870 0.006 0.000 0.995 79 L CA -0.954 53.917 54.840 0.052 0.000 0.821 79 L CB 2.200 44.292 42.059 0.055 0.000 1.383 79 L HN 0.260 nan 8.230 nan 0.000 0.410 80 S N -0.249 115.443 115.700 -0.012 0.000 2.565 80 S HA 0.079 4.551 4.470 0.004 0.000 0.276 80 S C 1.109 175.641 174.600 -0.113 0.000 1.326 80 S CA -0.641 57.528 58.200 -0.053 0.000 1.045 80 S CB 0.972 64.147 63.200 -0.042 0.000 0.918 80 S HN 0.721 nan 8.310 nan 0.000 0.505 81 c N 3.583 122.044 118.600 -0.231 0.000 2.409 81 c HA -0.034 4.539 4.570 0.004 0.000 0.284 81 c C 3.032 176.882 174.090 -0.400 0.000 1.354 81 c CA 1.052 57.087 56.329 -0.490 0.000 1.787 81 c CB -1.945 39.889 42.510 -1.126 0.000 1.900 81 c HN 1.008 nan 8.230 nan 0.000 0.520 82 S N 1.109 116.678 115.700 -0.218 0.000 2.400 82 S HA -0.147 4.325 4.470 0.004 0.000 0.232 82 S C 2.012 176.587 174.600 -0.041 0.000 1.025 82 S CA 1.507 59.652 58.200 -0.092 0.000 0.993 82 S CB -0.261 62.913 63.200 -0.045 0.000 0.808 82 S HN 0.648 nan 8.310 nan 0.000 0.478 83 A N 0.920 123.716 122.820 -0.040 0.000 2.070 83 A HA 0.127 4.450 4.320 0.004 0.000 0.220 83 A C 1.873 179.469 177.584 0.020 0.000 1.159 83 A CA 1.048 53.083 52.037 -0.002 0.000 0.656 83 A CB -0.536 18.467 19.000 0.006 0.000 0.800 83 A HN 0.620 nan 8.150 nan 0.000 0.453 84 L N -1.047 120.187 121.223 0.018 0.000 2.611 84 L HA 0.201 4.544 4.340 0.004 0.000 0.229 84 L C 0.917 177.851 176.870 0.107 0.000 1.137 84 L CA 0.064 54.952 54.840 0.080 0.000 0.901 84 L CB -0.033 42.103 42.059 0.128 0.000 1.098 84 L HN 0.309 nan 8.230 nan 0.000 0.456 85 L N -0.797 120.476 121.223 0.082 0.000 2.959 85 L HA 0.229 4.572 4.340 0.004 0.000 0.259 85 L C 0.448 177.356 176.870 0.063 0.000 1.185 85 L CA -0.102 54.797 54.840 0.098 0.000 0.998 85 L CB 0.370 42.501 42.059 0.120 0.000 1.337 85 L HN 0.279 nan 8.230 nan 0.000 0.555 86 Q N -0.023 119.807 119.800 0.051 0.000 2.312 86 Q HA 0.053 4.395 4.340 0.004 0.000 0.236 86 Q C 0.128 176.156 176.000 0.047 0.000 0.965 86 Q CA -0.484 55.342 55.803 0.039 0.000 0.894 86 Q CB 1.438 30.195 28.738 0.032 0.000 1.225 86 Q HN 0.008 nan 8.270 nan 0.000 0.478 87 D N 0.293 120.709 120.400 0.027 0.000 2.178 87 D HA -0.108 4.535 4.640 0.004 0.000 0.202 87 D C 0.185 176.522 176.300 0.061 0.000 0.974 87 D CA 0.957 54.964 54.000 0.013 0.000 0.841 87 D CB 0.077 40.850 40.800 -0.045 0.000 0.953 87 D HN 0.356 nan 8.370 nan 0.000 0.478 88 N N 1.182 119.912 118.700 0.050 0.000 2.430 88 N HA 0.018 4.761 4.740 0.004 0.000 0.265 88 N C 0.842 176.395 175.510 0.073 0.000 1.100 88 N CA -0.084 53.006 53.050 0.067 0.000 0.961 88 N CB 0.826 39.333 38.487 0.033 0.000 1.075 88 N HN 0.130 nan 8.380 nan 0.000 0.478 89 I N 1.435 122.059 120.570 0.090 0.000 3.810 89 I HA 0.201 4.374 4.170 0.004 0.000 0.322 89 I C 1.543 177.661 176.117 0.001 0.000 1.288 89 I CA -0.280 61.036 61.300 0.027 0.000 1.143 89 I CB 0.056 38.019 38.000 -0.062 0.000 1.012 89 I HN 0.332 nan 8.210 nan 0.000 0.423 90 A N 2.016 124.838 122.820 0.003 0.000 1.892 90 A HA -0.225 4.098 4.320 0.004 0.000 0.218 90 A C 1.944 179.518 177.584 -0.016 0.000 1.188 90 A CA 2.306 54.332 52.037 -0.018 0.000 0.631 90 A CB -0.610 18.384 19.000 -0.011 0.000 0.822 90 A HN 0.505 nan 8.150 nan 0.000 0.447 91 D N -0.173 120.231 120.400 0.006 0.000 2.144 91 D HA -0.008 4.635 4.640 0.004 0.000 0.200 91 D C 2.227 178.547 176.300 0.033 0.000 0.978 91 D CA 1.388 55.397 54.000 0.016 0.000 0.833 91 D CB -0.412 40.404 40.800 0.026 0.000 0.961 91 D HN 0.440 nan 8.370 nan 0.000 0.470 92 A N 0.701 123.556 122.820 0.058 0.000 1.933 92 A HA -0.116 4.207 4.320 0.004 0.000 0.218 92 A C 2.527 180.198 177.584 0.145 0.000 1.175 92 A CA 0.974 53.092 52.037 0.134 0.000 0.628 92 A CB -0.674 18.404 19.000 0.130 0.000 0.814 92 A HN 0.133 nan 8.150 nan 0.000 0.444 93 V N -0.225 119.720 119.914 0.052 0.000 2.358 93 V HA -0.225 3.898 4.120 0.004 0.000 0.246 93 V C 3.050 179.003 176.094 -0.235 0.000 1.047 93 V CA 1.836 64.061 62.300 -0.125 0.000 1.035 93 V CB -1.052 30.665 31.823 -0.177 0.000 0.658 93 V HN 0.615 nan 8.190 nan 0.000 0.452 94 A N -1.301 121.437 122.820 -0.137 0.000 1.902 94 A HA -0.298 4.024 4.320 0.004 0.000 0.217 94 A C 2.405 179.928 177.584 -0.103 0.000 1.181 94 A CA 2.176 54.136 52.037 -0.128 0.000 0.623 94 A CB -1.157 17.811 19.000 -0.053 0.000 0.818 94 A HN 0.606 nan 8.150 nan 0.000 0.443 95 c N -0.949 117.623 118.600 -0.047 0.000 2.466 95 c HA 0.203 4.775 4.570 0.004 0.000 0.278 95 c C 3.177 177.193 174.090 -0.124 0.000 1.288 95 c CA 0.972 57.287 56.329 -0.024 0.000 1.722 95 c CB -1.278 41.267 42.510 0.058 0.000 2.017 95 c HN 0.673 nan 8.230 nan 0.000 0.488 96 A N 0.303 123.031 122.820 -0.154 0.000 1.933 96 A HA -0.179 4.143 4.320 0.004 0.000 0.218 96 A C 2.194 179.690 177.584 -0.147 0.000 1.175 96 A CA 1.792 53.720 52.037 -0.181 0.000 0.628 96 A CB -0.555 18.010 19.000 -0.725 0.000 0.814 96 A HN 0.755 nan 8.150 nan 0.000 0.444 97 K N -0.917 119.294 120.400 -0.315 0.000 2.097 97 K HA -0.169 4.154 4.320 0.004 0.000 0.206 97 K C 2.319 178.904 176.600 -0.026 0.000 1.049 97 K CA 1.487 57.581 56.287 -0.322 0.000 0.933 97 K CB -0.133 31.920 32.500 -0.745 0.000 0.717 97 K HN 0.345 nan 8.250 nan 0.000 0.442 98 R N 1.362 121.822 120.500 -0.067 0.000 2.081 98 R HA -0.102 4.241 4.340 0.004 0.000 0.235 98 R C 1.862 178.099 176.300 -0.106 0.000 1.131 98 R CA 1.407 57.510 56.100 0.005 0.000 0.960 98 R CB -0.809 29.530 30.300 0.065 0.000 0.856 98 R HN -0.034 nan 8.270 nan 0.000 0.436 99 V N 0.760 120.414 119.914 -0.433 0.000 2.287 99 V HA -0.245 3.877 4.120 0.004 0.000 0.248 99 V C 2.295 178.187 176.094 -0.336 0.000 1.053 99 V CA 1.925 63.709 62.300 -0.860 0.000 1.027 99 V CB -0.717 30.366 31.823 -1.234 0.000 0.646 99 V HN 0.469 nan 8.190 nan 0.000 0.447 100 V N -1.531 118.338 119.914 -0.076 0.000 3.380 100 V HA -0.022 4.100 4.120 0.004 0.000 0.268 100 V C 2.174 178.302 176.094 0.057 0.000 1.168 100 V CA 1.242 63.560 62.300 0.031 0.000 1.156 100 V CB -0.979 30.950 31.823 0.176 0.000 0.785 100 V HN 0.418 nan 8.190 nan 0.000 0.487 101 R N 0.436 120.990 120.500 0.090 0.000 2.280 101 R HA 0.063 4.406 4.340 0.004 0.000 0.207 101 R C 0.363 176.692 176.300 0.049 0.000 1.043 101 R CA 0.551 56.703 56.100 0.086 0.000 1.006 101 R CB -0.165 30.209 30.300 0.124 0.000 0.885 101 R HN 0.556 nan 8.270 nan 0.000 0.467 102 D N -0.285 120.141 120.400 0.043 0.000 2.398 102 D HA 0.073 4.716 4.640 0.004 0.000 0.247 102 D C -1.391 174.907 176.300 -0.003 0.000 1.227 102 D CA -1.845 52.179 54.000 0.041 0.000 0.980 102 D CB 0.383 41.236 40.800 0.088 0.000 1.106 102 D HN -0.253 nan 8.370 nan 0.000 0.493 103 P HA -0.195 nan 4.420 nan 0.000 0.217 103 P C 0.945 178.221 177.300 -0.040 0.000 1.162 103 P CA 1.708 64.793 63.100 -0.024 0.000 0.901 103 P CB 0.182 31.869 31.700 -0.021 0.000 0.793 104 Q N -1.303 118.466 119.800 -0.051 0.000 2.291 104 Q HA 0.049 4.391 4.340 0.004 0.000 0.205 104 Q C 1.452 177.388 176.000 -0.108 0.000 0.970 104 Q CA 0.765 56.527 55.803 -0.068 0.000 0.876 104 Q CB -0.495 28.201 28.738 -0.070 0.000 0.935 104 Q HN 0.276 nan 8.270 nan 0.000 0.455 105 G N 1.376 110.109 108.800 -0.112 0.000 2.550 105 G HA2 -0.377 3.586 3.960 0.004 0.000 0.277 105 G HA3 -0.377 3.586 3.960 0.004 0.000 0.277 105 G C 0.502 175.272 174.900 -0.217 0.000 1.190 105 G CA 0.123 45.133 45.100 -0.150 0.000 0.971 105 G HN 0.320 nan 8.290 nan 0.000 0.559 106 I N 1.748 122.074 120.570 -0.408 0.000 2.567 106 I HA 0.005 4.177 4.170 0.004 0.000 0.257 106 I C 2.634 178.444 176.117 -0.510 0.000 1.184 106 I CA 1.880 62.793 61.300 -0.644 0.000 1.451 106 I CB -0.285 36.918 38.000 -1.328 0.000 1.089 106 I HN 0.491 nan 8.210 nan 0.000 0.441 107 R N 0.179 120.461 120.500 -0.362 0.000 2.285 107 R HA -0.021 4.321 4.340 0.004 0.000 0.213 107 R C 2.255 178.578 176.300 0.039 0.000 1.068 107 R CA 0.788 56.867 56.100 -0.034 0.000 1.004 107 R CB -0.446 29.866 30.300 0.021 0.000 0.873 107 R HN 0.450 nan 8.270 nan 0.000 0.467 108 A N 0.753 123.531 122.820 -0.069 0.000 1.986 108 A HA -0.151 4.172 4.320 0.004 0.000 0.220 108 A C 0.403 177.901 177.584 -0.143 0.000 1.171 108 A CA 0.778 52.697 52.037 -0.197 0.000 0.640 108 A CB -0.247 18.456 19.000 -0.494 0.000 0.811 108 A HN 0.305 nan 8.150 nan 0.000 0.451 109 W N -0.005 121.304 121.300 0.015 0.000 2.332 109 W HA 0.373 5.036 4.660 0.004 0.000 0.306 109 W C 0.716 177.326 176.519 0.151 0.000 1.149 109 W CA -0.748 56.655 57.345 0.097 0.000 1.271 109 W CB 1.151 30.683 29.460 0.120 0.000 1.243 109 W HN -0.005 nan 8.180 nan 0.000 0.459 110 V N 3.793 123.890 119.914 0.305 0.000 2.490 110 V HA -0.322 3.800 4.120 0.004 0.000 0.250 110 V C 2.286 178.509 176.094 0.215 0.000 1.061 110 V CA 2.443 64.873 62.300 0.218 0.000 1.064 110 V CB -1.035 30.872 31.823 0.141 0.000 0.670 110 V HN 0.736 nan 8.190 nan 0.000 0.461 111 A N -0.830 122.148 122.820 0.263 0.000 1.940 111 A HA -0.287 4.035 4.320 0.004 0.000 0.219 111 A C 1.944 179.616 177.584 0.148 0.000 1.176 111 A CA 1.949 54.096 52.037 0.183 0.000 0.631 111 A CB -0.859 18.284 19.000 0.237 0.000 0.814 111 A HN 0.748 nan 8.150 nan 0.000 0.446 112 W N 0.728 122.077 121.300 0.081 0.000 2.355 112 W HA -0.177 4.486 4.660 0.005 0.000 0.309 112 W C 2.380 178.886 176.519 -0.021 0.000 1.206 112 W CA 1.988 59.339 57.345 0.010 0.000 1.284 112 W CB -0.145 29.328 29.460 0.021 0.000 1.145 112 W HN 0.255 nan 8.180 nan 0.000 0.502 113 R N -0.018 120.609 120.500 0.212 0.000 2.083 113 R HA -0.204 4.139 4.340 0.004 0.000 0.237 113 R C 1.915 178.102 176.300 -0.189 0.000 1.137 113 R CA 1.842 57.939 56.100 -0.004 0.000 0.951 113 R CB -0.904 29.475 30.300 0.131 0.000 0.851 113 R HN 0.233 nan 8.270 nan 0.000 0.434 114 N N 0.312 118.934 118.700 -0.131 0.000 2.084 114 N HA -0.116 4.626 4.740 0.004 0.000 0.190 114 N C 1.514 176.828 175.510 -0.327 0.000 1.030 114 N CA 1.265 54.201 53.050 -0.190 0.000 0.849 114 N CB -0.058 38.343 38.487 -0.143 0.000 1.012 114 N HN 0.201 nan 8.380 nan 0.000 0.423 115 R N -0.927 119.316 120.500 -0.429 0.000 2.365 115 R HA 0.320 4.663 4.340 0.004 0.000 0.223 115 R C 0.965 176.962 176.300 -0.506 0.000 0.899 115 R CA 0.144 55.872 56.100 -0.620 0.000 1.059 115 R CB 0.110 29.719 30.300 -1.152 0.000 1.086 115 R HN 0.294 nan 8.270 nan 0.000 0.522 116 c N -0.280 117.951 118.600 -0.616 0.000 2.878 116 c HA 0.179 4.752 4.570 0.004 0.000 0.490 116 c C 1.195 174.748 174.090 -0.895 0.000 1.339 116 c CA -0.436 55.467 56.329 -0.711 0.000 2.353 116 c CB 0.151 42.115 42.510 -0.909 0.000 3.174 116 c HN 0.371 nan 8.230 nan 0.000 0.569 117 Q N 2.217 121.232 119.800 -1.307 0.000 2.274 117 Q HA 0.043 4.386 4.340 0.004 0.000 0.280 117 Q C -0.188 175.547 176.000 -0.443 0.000 1.047 117 Q CA 0.859 56.036 55.803 -1.042 0.000 0.907 117 Q CB -0.129 28.101 28.738 -0.846 0.000 1.171 117 Q HN 0.663 nan 8.270 nan 0.000 0.381 118 N N 1.925 120.471 118.700 -0.256 0.000 2.735 118 N HA -0.212 4.531 4.740 0.004 0.000 0.248 118 N C -1.127 174.306 175.510 -0.128 0.000 1.083 118 N CA 0.486 53.456 53.050 -0.135 0.000 0.703 118 N CB -0.275 38.150 38.487 -0.104 0.000 1.005 118 N HN 0.522 nan 8.380 nan 0.000 0.550 119 R N 0.305 120.719 120.500 -0.143 0.000 2.902 119 R HA 0.314 4.656 4.340 0.004 0.000 0.258 119 R C -0.577 175.708 176.300 -0.024 0.000 1.071 119 R CA -0.746 55.300 56.100 -0.091 0.000 1.024 119 R CB 0.715 30.944 30.300 -0.118 0.000 1.184 119 R HN 0.025 nan 8.270 nan 0.000 0.492 120 D N 1.946 122.352 120.400 0.010 0.000 2.393 120 D HA 0.083 4.725 4.640 0.004 0.000 0.232 120 D C 0.751 177.111 176.300 0.099 0.000 1.192 120 D CA -0.221 53.802 54.000 0.038 0.000 0.882 120 D CB 0.867 41.678 40.800 0.019 0.000 1.038 120 D HN 0.338 nan 8.370 nan 0.000 0.499 121 V N 1.977 121.982 119.914 0.151 0.000 3.444 121 V HA 0.249 4.372 4.120 0.004 0.000 0.308 121 V C 1.977 178.243 176.094 0.287 0.000 1.371 121 V CA -0.171 62.329 62.300 0.332 0.000 1.141 121 V CB -0.378 31.632 31.823 0.313 0.000 1.037 121 V HN 0.293 nan 8.190 nan 0.000 0.433 122 R N 1.790 122.372 120.500 0.137 0.000 2.091 122 R HA -0.215 4.127 4.340 0.004 0.000 0.238 122 R C 2.471 178.809 176.300 0.065 0.000 1.136 122 R CA 2.334 58.492 56.100 0.095 0.000 0.959 122 R CB -0.348 29.983 30.300 0.052 0.000 0.856 122 R HN 0.887 nan 8.270 nan 0.000 0.437 123 Q N -0.707 119.080 119.800 -0.021 0.000 2.297 123 Q HA -0.214 4.128 4.340 0.004 0.000 0.208 123 Q C 1.094 177.007 176.000 -0.145 0.000 0.981 123 Q CA 1.596 57.325 55.803 -0.122 0.000 0.876 123 Q CB -0.384 28.217 28.738 -0.227 0.000 0.921 123 Q HN 0.433 nan 8.270 nan 0.000 0.446 124 Y N 1.032 121.384 120.300 0.087 0.000 2.373 124 Y HA -0.069 4.483 4.550 0.003 0.000 0.293 124 Y C 2.205 178.150 175.900 0.075 0.000 1.129 124 Y CA 1.178 59.340 58.100 0.105 0.000 1.226 124 Y CB 0.393 38.937 38.460 0.140 0.000 1.000 124 Y HN 0.246 nan 8.280 nan 0.000 0.549 125 V N -3.699 116.324 119.914 0.182 0.000 3.477 125 V HA 0.224 4.347 4.120 0.004 0.000 0.297 125 V C 0.275 176.411 176.094 0.069 0.000 1.433 125 V CA -0.386 61.984 62.300 0.117 0.000 1.052 125 V CB -0.133 31.761 31.823 0.118 0.000 0.895 125 V HN -0.064 nan 8.190 nan 0.000 0.438 126 Q N 1.930 121.761 119.800 0.052 0.000 2.300 126 Q HA 0.378 4.720 4.340 0.004 0.000 0.280 126 Q C 1.444 177.459 176.000 0.024 0.000 1.033 126 Q CA 1.343 57.165 55.803 0.030 0.000 0.903 126 Q CB 0.602 29.348 28.738 0.014 0.000 1.195 126 Q HN 0.995 nan 8.270 nan 0.000 0.386 127 G N 1.792 110.605 108.800 0.022 0.000 2.184 127 G HA2 -0.324 3.638 3.960 0.004 0.000 0.264 127 G HA3 -0.324 3.638 3.960 0.004 0.000 0.264 127 G C 0.706 175.617 174.900 0.018 0.000 0.975 127 G CA 0.266 45.376 45.100 0.017 0.000 0.642 127 G HN 0.665 nan 8.290 nan 0.000 0.536 128 c N 0.744 119.358 118.600 0.024 0.000 2.626 128 c HA 0.545 5.117 4.570 0.004 0.000 0.266 128 c C 2.309 176.410 174.090 0.019 0.000 1.317 128 c CA 0.421 56.762 56.329 0.020 0.000 1.716 128 c CB -0.976 41.548 42.510 0.023 0.000 1.819 128 c HN 2.044 nan 8.230 nan 0.000 0.578 129 G N 1.393 110.205 108.800 0.021 0.000 2.198 129 G HA2 -0.179 3.783 3.960 0.004 0.000 0.260 129 G HA3 -0.179 3.783 3.960 0.004 0.000 0.260 129 G C 0.092 175.005 174.900 0.022 0.000 1.025 129 G CA 0.672 45.783 45.100 0.019 0.000 0.769 129 G HN 0.895 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.931 119.914 0.028 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.319 62.300 0.032 0.000 1.235 130 V CB 0.000 31.846 31.823 0.038 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556