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 2zil_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT 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 0.000 176.580 176.600 -0.034 0.000 0.988 1 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 1 K CB 0.000 32.373 32.500 -0.212 0.000 1.064 2 V N 4.924 124.807 119.914 -0.052 0.000 2.318 2 V HA 0.387 4.510 4.120 0.004 0.000 0.271 2 V C -0.255 175.844 176.094 0.008 0.000 1.030 2 V CA -0.523 61.801 62.300 0.040 0.000 0.844 2 V CB 0.090 31.937 31.823 0.039 0.000 1.015 2 V HN 0.573 nan 8.190 nan 0.000 0.460 3 F N 2.970 122.924 119.950 0.007 0.000 2.459 3 F HA 0.226 4.755 4.527 0.003 0.000 0.346 3 F C 1.321 177.084 175.800 -0.063 0.000 1.128 3 F CA 0.058 58.023 58.000 -0.059 0.000 1.268 3 F CB 0.649 39.565 39.000 -0.141 0.000 1.161 3 F HN 0.465 nan 8.300 nan 0.000 0.583 4 E N 2.490 122.735 120.200 0.074 0.000 2.349 4 E HA 0.130 4.482 4.350 0.004 0.000 0.265 4 E C 0.949 177.489 176.600 -0.100 0.000 1.064 4 E CA -0.541 55.868 56.400 0.016 0.000 0.886 4 E CB 0.955 30.655 29.700 0.001 0.000 1.036 4 E HN 0.627 nan 8.360 nan 0.000 0.413 5 R N 1.274 121.682 120.500 -0.152 0.000 2.122 5 R HA -0.210 4.132 4.340 0.004 0.000 0.236 5 R C 1.958 178.148 176.300 -0.183 0.000 1.129 5 R CA 2.482 58.411 56.100 -0.285 0.000 0.925 5 R CB -0.466 29.803 30.300 -0.052 0.000 0.850 5 R HN 0.629 nan 8.270 nan 0.000 0.431 6 c N 0.455 119.013 118.600 -0.071 0.000 2.435 6 c HA -0.025 4.547 4.570 0.004 0.000 0.279 6 c C 2.520 176.595 174.090 -0.025 0.000 1.321 6 c CA 0.512 56.819 56.329 -0.037 0.000 1.752 6 c CB -0.878 41.625 42.510 -0.012 0.000 1.959 6 c HN 0.643 nan 8.230 nan 0.000 0.500 7 E N 0.735 120.935 120.200 -0.000 0.000 2.058 7 E HA -0.255 4.097 4.350 0.004 0.000 0.194 7 E C 2.049 178.702 176.600 0.088 0.000 0.997 7 E CA 1.261 57.700 56.400 0.066 0.000 0.801 7 E CB -0.186 29.576 29.700 0.104 0.000 0.746 7 E HN 0.530 nan 8.360 nan 0.000 0.450 8 L N 0.766 121.989 121.223 -0.000 0.000 2.056 8 L HA -0.053 4.289 4.340 0.004 0.000 0.207 8 L C 2.261 179.005 176.870 -0.210 0.000 1.078 8 L CA 2.100 56.778 54.840 -0.270 0.000 0.749 8 L CB -0.699 41.030 42.059 -0.550 0.000 0.901 8 L HN 0.152 nan 8.230 nan 0.000 0.433 9 A N -0.288 122.450 122.820 -0.137 0.000 1.877 9 A HA -0.224 4.098 4.320 0.004 0.000 0.216 9 A C 2.433 179.991 177.584 -0.043 0.000 1.186 9 A CA 1.881 53.878 52.037 -0.067 0.000 0.620 9 A CB -0.547 18.438 19.000 -0.024 0.000 0.822 9 A HN 0.505 nan 8.150 nan 0.000 0.443 10 R N -1.110 119.372 120.500 -0.029 0.000 2.092 10 R HA -0.067 4.275 4.340 0.004 0.000 0.231 10 R C 2.267 178.554 176.300 -0.022 0.000 1.119 10 R CA 1.670 57.762 56.100 -0.013 0.000 0.970 10 R CB -0.688 29.613 30.300 0.002 0.000 0.864 10 R HN 0.530 nan 8.270 nan 0.000 0.440 11 T N 1.770 116.306 114.554 -0.030 0.000 2.708 11 T HA -0.091 4.261 4.350 0.004 0.000 0.266 11 T C 1.883 176.529 174.700 -0.090 0.000 1.037 11 T CA 1.089 63.164 62.100 -0.041 0.000 1.146 11 T CB -0.137 68.713 68.868 -0.030 0.000 0.865 11 T HN 0.133 nan 8.240 nan 0.000 0.435 12 L N 0.541 121.686 121.223 -0.129 0.000 2.093 12 L HA -0.065 4.277 4.340 0.004 0.000 0.208 12 L C 2.715 179.521 176.870 -0.106 0.000 1.085 12 L CA 1.270 56.022 54.840 -0.147 0.000 0.755 12 L CB -0.507 41.463 42.059 -0.148 0.000 0.904 12 L HN 0.213 nan 8.230 nan 0.000 0.435 13 K N 0.449 120.817 120.400 -0.054 0.000 2.063 13 K HA -0.230 4.093 4.320 0.004 0.000 0.208 13 K C 2.353 178.935 176.600 -0.029 0.000 1.048 13 K CA 1.443 57.717 56.287 -0.023 0.000 0.928 13 K CB -0.024 32.476 32.500 -0.000 0.000 0.713 13 K HN 0.111 nan 8.250 nan 0.000 0.442 14 R N 0.416 120.896 120.500 -0.033 0.000 2.115 14 R HA -0.018 4.324 4.340 0.004 0.000 0.230 14 R C 1.852 178.127 176.300 -0.042 0.000 1.111 14 R CA 0.833 56.917 56.100 -0.027 0.000 0.976 14 R CB -0.011 30.278 30.300 -0.019 0.000 0.870 14 R HN 0.209 nan 8.270 nan 0.000 0.445 15 L N -0.346 120.833 121.223 -0.072 0.000 2.599 15 L HA 0.166 4.509 4.340 0.004 0.000 0.230 15 L C 0.937 177.733 176.870 -0.124 0.000 1.141 15 L CA 0.524 55.303 54.840 -0.102 0.000 0.877 15 L CB 0.294 42.272 42.059 -0.135 0.000 1.009 15 L HN 0.485 nan 8.230 nan 0.000 0.447 16 G N -0.616 108.134 108.800 -0.084 0.000 2.149 16 G HA2 -0.265 3.698 3.960 0.004 0.000 0.235 16 G HA3 -0.265 3.698 3.960 0.004 0.000 0.235 16 G C 0.745 175.616 174.900 -0.049 0.000 1.018 16 G CA 0.168 45.243 45.100 -0.042 0.000 0.728 16 G HN 0.124 nan 8.290 nan 0.000 0.508 17 M N 0.049 119.573 119.600 -0.127 0.000 2.476 17 M HA 0.130 4.612 4.480 0.004 0.000 0.262 17 M C 0.934 177.315 176.300 0.136 0.000 1.111 17 M CA 0.339 55.518 55.300 -0.202 0.000 1.127 17 M CB -0.514 31.720 32.600 -0.610 0.000 1.376 17 M HN 0.294 nan 8.290 nan 0.000 0.465 18 D N 1.142 121.619 120.400 0.128 0.000 2.349 18 D HA 0.294 4.936 4.640 0.004 0.000 0.266 18 D C 1.160 177.575 176.300 0.192 0.000 1.293 18 D CA 1.345 55.457 54.000 0.187 0.000 0.926 18 D CB 0.106 40.975 40.800 0.114 0.000 1.090 18 D HN 0.561 nan 8.370 nan 0.000 0.502 19 G N 3.560 112.496 108.800 0.226 0.000 2.143 19 G HA2 -0.336 3.626 3.960 0.004 0.000 0.249 19 G HA3 -0.336 3.626 3.960 0.004 0.000 0.249 19 G C 0.237 175.235 174.900 0.164 0.000 0.981 19 G CA 0.151 45.341 45.100 0.151 0.000 0.665 19 G HN 0.604 nan 8.290 nan 0.000 0.528 20 Y N 2.479 122.890 120.300 0.185 0.000 2.650 20 Y HA 0.338 4.890 4.550 0.004 0.000 0.331 20 Y C 1.540 177.520 175.900 0.135 0.000 1.165 20 Y CA 0.380 58.575 58.100 0.158 0.000 1.473 20 Y CB 0.337 38.902 38.460 0.176 0.000 1.224 20 Y HN 0.351 nan 8.280 nan 0.000 0.533 21 R N 4.123 124.328 120.500 -0.492 0.000 3.502 21 R HA -0.224 4.118 4.340 0.004 0.000 0.266 21 R C 1.005 177.227 176.300 -0.129 0.000 1.077 21 R CA 1.009 56.927 56.100 -0.303 0.000 0.718 21 R CB -2.246 27.900 30.300 -0.256 0.000 1.120 21 R HN 1.405 nan 8.270 nan 0.000 0.457 22 G N -0.780 107.970 108.800 -0.082 0.000 2.157 22 G HA2 -0.316 3.646 3.960 0.004 0.000 0.248 22 G HA3 -0.316 3.646 3.960 0.004 0.000 0.248 22 G C 0.214 175.081 174.900 -0.056 0.000 0.979 22 G CA 0.232 45.297 45.100 -0.057 0.000 0.650 22 G HN 0.403 nan 8.290 nan 0.000 0.529 23 I N 2.530 123.076 120.570 -0.040 0.000 2.330 23 I HA 0.415 4.588 4.170 0.004 0.000 0.289 23 I C 1.063 177.165 176.117 -0.025 0.000 1.001 23 I CA -0.377 60.825 61.300 -0.164 0.000 1.193 23 I CB 1.640 39.352 38.000 -0.480 0.000 1.345 23 I HN 0.305 nan 8.210 nan 0.000 0.461 24 S N 5.582 121.267 115.700 -0.026 0.000 2.572 24 S HA 0.096 4.569 4.470 0.004 0.000 0.279 24 S C 1.046 175.746 174.600 0.167 0.000 1.341 24 S CA -0.671 57.579 58.200 0.083 0.000 1.043 24 S CB 1.230 64.474 63.200 0.073 0.000 0.887 24 S HN 0.622 nan 8.310 nan 0.000 0.516 25 L N 2.884 124.257 121.223 0.250 0.000 2.051 25 L HA -0.104 4.238 4.340 0.004 0.000 0.214 25 L C 2.647 179.664 176.870 0.246 0.000 1.076 25 L CA 2.563 57.585 54.840 0.304 0.000 0.758 25 L CB -1.525 40.644 42.059 0.184 0.000 0.890 25 L HN 0.980 nan 8.230 nan 0.000 0.433 26 A N -0.932 121.996 122.820 0.180 0.000 1.978 26 A HA -0.225 4.097 4.320 0.004 0.000 0.220 26 A C 2.138 179.811 177.584 0.148 0.000 1.170 26 A CA 1.893 54.043 52.037 0.189 0.000 0.636 26 A CB -0.716 18.401 19.000 0.195 0.000 0.810 26 A HN 0.651 nan 8.150 nan 0.000 0.448 27 N N -1.113 117.650 118.700 0.105 0.000 2.171 27 N HA -0.157 4.585 4.740 0.004 0.000 0.184 27 N C 1.641 177.154 175.510 0.005 0.000 1.021 27 N CA 1.350 54.447 53.050 0.078 0.000 0.854 27 N CB -0.373 38.120 38.487 0.010 0.000 0.994 27 N HN 0.772 nan 8.380 nan 0.000 0.426 28 W N 1.338 122.646 121.300 0.013 0.000 2.342 28 W HA -0.045 4.617 4.660 0.003 0.000 0.297 28 W C 2.439 178.980 176.519 0.036 0.000 1.213 28 W CA 0.288 57.614 57.345 -0.031 0.000 1.251 28 W CB -0.126 29.311 29.460 -0.038 0.000 1.136 28 W HN 0.027 nan 8.180 nan 0.000 0.526 29 M N -0.921 118.827 119.600 0.246 0.000 2.099 29 M HA -0.186 4.296 4.480 0.004 0.000 0.262 29 M C 2.256 178.507 176.300 -0.082 0.000 1.067 29 M CA 1.250 56.633 55.300 0.139 0.000 1.124 29 M CB -1.942 30.748 32.600 0.149 0.000 1.353 29 M HN 0.189 nan 8.290 nan 0.000 0.410 30 c N 0.825 119.190 118.600 -0.393 0.000 2.413 30 c HA -0.191 4.382 4.570 0.004 0.000 0.276 30 c C 2.837 176.887 174.090 -0.067 0.000 1.248 30 c CA 1.051 56.988 56.329 -0.653 0.000 1.742 30 c CB -1.311 40.911 42.510 -0.481 0.000 2.017 30 c HN 0.528 nan 8.230 nan 0.000 0.481 31 L N 2.092 123.359 121.223 0.073 0.000 1.971 31 L HA -0.052 4.291 4.340 0.004 0.000 0.215 31 L C 2.697 179.609 176.870 0.069 0.000 1.072 31 L CA 2.895 57.791 54.840 0.092 0.000 0.758 31 L CB -1.053 40.977 42.059 -0.049 0.000 0.889 31 L HN 0.371 nan 8.230 nan 0.000 0.433 32 A N -0.843 122.054 122.820 0.127 0.000 1.940 32 A HA -0.247 4.075 4.320 0.004 0.000 0.219 32 A C 2.436 179.937 177.584 -0.138 0.000 1.176 32 A CA 1.963 54.018 52.037 0.029 0.000 0.631 32 A CB -0.700 18.330 19.000 0.049 0.000 0.814 32 A HN 0.479 nan 8.150 nan 0.000 0.446 33 K N -1.037 119.205 120.400 -0.264 0.000 2.026 33 K HA -0.178 4.145 4.320 0.004 0.000 0.208 33 K C 1.761 177.992 176.600 -0.616 0.000 1.048 33 K CA 1.682 57.502 56.287 -0.778 0.000 0.929 33 K CB -0.326 31.730 32.500 -0.741 0.000 0.713 33 K HN 0.712 nan 8.250 nan 0.000 0.439 34 W N 1.314 122.516 121.300 -0.163 0.000 2.576 34 W HA 0.018 4.679 4.660 0.002 0.000 0.270 34 W C 2.238 178.723 176.519 -0.056 0.000 1.255 34 W CA -0.195 57.096 57.345 -0.090 0.000 1.314 34 W CB 0.273 29.698 29.460 -0.058 0.000 1.101 34 W HN 0.083 nan 8.180 nan 0.000 0.595 35 E N -0.226 120.049 120.200 0.124 0.000 2.072 35 E HA -0.116 4.236 4.350 0.004 0.000 0.190 35 E C 1.895 178.518 176.600 0.040 0.000 0.982 35 E CA 1.830 58.289 56.400 0.098 0.000 0.803 35 E CB -0.456 29.288 29.700 0.073 0.000 0.755 35 E HN 0.310 nan 8.360 nan 0.000 0.453 36 S N -2.355 113.316 115.700 -0.049 0.000 2.817 36 S HA 0.308 4.780 4.470 0.004 0.000 0.262 36 S C 1.227 175.752 174.600 -0.126 0.000 1.051 36 S CA 0.424 58.590 58.200 -0.057 0.000 1.185 36 S CB 0.814 63.989 63.200 -0.043 0.000 1.152 36 S HN 0.239 nan 8.310 nan 0.000 0.653 37 G N 1.620 110.254 108.800 -0.276 0.000 2.305 37 G HA2 -0.333 3.630 3.960 0.004 0.000 0.287 37 G HA3 -0.333 3.630 3.960 0.004 0.000 0.287 37 G C 0.278 174.997 174.900 -0.303 0.000 1.036 37 G CA 0.225 45.069 45.100 -0.427 0.000 0.887 37 G HN 1.077 nan 8.290 nan 0.000 0.505 38 Y N -3.467 116.782 120.300 -0.086 0.000 4.272 38 Y HA -0.247 4.306 4.550 0.005 0.000 0.232 38 Y C 1.008 176.927 175.900 0.031 0.000 1.149 38 Y CA 0.433 58.502 58.100 -0.052 0.000 1.961 38 Y CB -1.728 36.740 38.460 0.013 0.000 1.611 38 Y HN 0.570 nan 8.280 nan 0.000 0.682 39 N N 1.226 119.982 118.700 0.093 0.000 2.469 39 N HA 0.188 4.930 4.740 0.004 0.000 0.253 39 N C 0.873 176.420 175.510 0.063 0.000 0.970 39 N CA 0.308 53.408 53.050 0.083 0.000 0.940 39 N CB 1.254 39.763 38.487 0.036 0.000 1.128 39 N HN 0.230 nan 8.380 nan 0.000 0.503 40 T N 0.887 115.500 114.554 0.099 0.000 3.007 40 T HA -0.138 4.214 4.350 0.004 0.000 0.270 40 T C 1.236 175.980 174.700 0.072 0.000 1.107 40 T CA 0.890 63.036 62.100 0.077 0.000 1.118 40 T CB -0.096 68.844 68.868 0.120 0.000 0.889 40 T HN 0.683 nan 8.240 nan 0.000 0.506 41 R N 1.077 121.615 120.500 0.064 0.000 2.427 41 R HA 0.648 4.990 4.340 0.004 0.000 0.262 41 R C 0.657 176.995 176.300 0.064 0.000 0.943 41 R CA -0.194 55.948 56.100 0.069 0.000 1.081 41 R CB -0.111 30.221 30.300 0.053 0.000 1.166 41 R HN 0.279 nan 8.270 nan 0.000 0.534 42 A N 1.732 124.584 122.820 0.054 0.000 2.524 42 A HA 0.263 4.585 4.320 0.004 0.000 0.250 42 A C 0.187 177.793 177.584 0.037 0.000 1.078 42 A CA 0.382 52.443 52.037 0.040 0.000 0.761 42 A CB 0.135 19.154 19.000 0.031 0.000 1.012 42 A HN 0.540 nan 8.150 nan 0.000 0.500 43 T N 0.059 114.613 114.554 0.002 0.000 2.900 43 T HA 0.631 4.983 4.350 0.004 0.000 0.295 43 T C -0.790 173.881 174.700 -0.048 0.000 1.044 43 T CA -0.883 61.167 62.100 -0.082 0.000 0.995 43 T CB 1.557 70.350 68.868 -0.126 0.000 1.072 43 T HN 0.637 nan 8.240 nan 0.000 0.473 44 N N 0.917 119.575 118.700 -0.071 0.000 2.519 44 N HA 0.297 5.040 4.740 0.004 0.000 0.286 44 N C -1.733 173.784 175.510 0.012 0.000 1.079 44 N CA -0.720 52.331 53.050 0.000 0.000 0.878 44 N CB 1.150 39.650 38.487 0.022 0.000 1.375 44 N HN 0.801 nan 8.380 nan 0.000 0.514 45 Y N 3.254 123.515 120.300 -0.065 0.000 2.377 45 Y HA 0.323 4.875 4.550 0.003 0.000 0.330 45 Y C -0.357 175.537 175.900 -0.011 0.000 1.108 45 Y CA -0.164 57.908 58.100 -0.046 0.000 1.308 45 Y CB 0.578 39.019 38.460 -0.031 0.000 1.216 45 Y HN 0.471 nan 8.280 nan 0.000 0.518 46 N N 6.040 124.358 118.700 -0.637 0.000 2.589 46 N HA 0.200 4.942 4.740 0.004 0.000 0.232 46 N C 0.320 175.353 175.510 -0.795 0.000 1.015 46 N CA 0.277 53.026 53.050 -0.502 0.000 0.931 46 N CB 1.703 40.043 38.487 -0.245 0.000 1.150 46 N HN 0.879 nan 8.380 nan 0.000 0.512 47 A N 2.044 124.515 122.820 -0.582 0.000 2.019 47 A HA -0.042 4.280 4.320 0.004 0.000 0.219 47 A C 2.067 179.553 177.584 -0.165 0.000 1.164 47 A CA 1.698 53.540 52.037 -0.325 0.000 0.644 47 A CB -0.509 18.497 19.000 0.010 0.000 0.805 47 A HN 0.611 nan 8.150 nan 0.000 0.449 48 G N 0.417 109.130 108.800 -0.144 0.000 2.422 48 G HA2 -0.199 3.763 3.960 0.004 0.000 0.218 48 G HA3 -0.199 3.763 3.960 0.004 0.000 0.218 48 G C 1.003 175.859 174.900 -0.072 0.000 1.146 48 G CA 1.490 46.545 45.100 -0.076 0.000 0.769 48 G HN 0.705 nan 8.290 nan 0.000 0.547 49 D N -2.303 118.028 120.400 -0.114 0.000 2.539 49 D HA 0.067 4.710 4.640 0.004 0.000 0.232 49 D C 1.034 177.283 176.300 -0.086 0.000 1.256 49 D CA -0.468 53.485 54.000 -0.078 0.000 0.810 49 D CB -0.221 40.545 40.800 -0.056 0.000 1.090 49 D HN 0.245 nan 8.370 nan 0.000 0.519 50 R N -0.109 120.301 120.500 -0.149 0.000 3.872 50 R HA -0.129 4.214 4.340 0.004 0.000 0.341 50 R C -0.144 176.153 176.300 -0.005 0.000 1.172 50 R CA 1.007 57.082 56.100 -0.042 0.000 0.901 50 R CB -2.764 27.581 30.300 0.075 0.000 1.422 50 R HN 0.503 nan 8.270 nan 0.000 0.523 51 S N -0.898 114.733 115.700 -0.114 0.000 2.722 51 S HA 0.716 5.188 4.470 0.004 0.000 0.292 51 S C 0.108 174.700 174.600 -0.013 0.000 1.135 51 S CA -0.537 57.656 58.200 -0.012 0.000 1.003 51 S CB 2.756 65.942 63.200 -0.024 0.000 1.067 51 S HN 0.093 nan 8.310 nan 0.000 0.546 52 T N 1.623 116.234 114.554 0.095 0.000 2.886 52 T HA 0.457 4.809 4.350 0.004 0.000 0.292 52 T C -1.611 173.054 174.700 -0.058 0.000 1.012 52 T CA -0.699 61.385 62.100 -0.026 0.000 0.982 52 T CB 1.288 70.085 68.868 -0.118 0.000 1.018 52 T HN 0.621 nan 8.240 nan 0.000 0.451 53 D N 2.047 122.381 120.400 -0.109 0.000 2.225 53 D HA 0.319 4.962 4.640 0.004 0.000 0.248 53 D C -0.837 175.394 176.300 -0.114 0.000 1.096 53 D CA 0.046 54.068 54.000 0.037 0.000 0.863 53 D CB 1.087 41.953 40.800 0.110 0.000 1.156 53 D HN 0.448 nan 8.370 nan 0.000 0.450 54 Y N 0.467 120.878 120.300 0.184 0.000 2.364 54 Y HA 0.482 5.035 4.550 0.005 0.000 0.340 54 Y C 1.198 177.185 175.900 0.145 0.000 0.975 54 Y CA -0.280 57.910 58.100 0.150 0.000 1.089 54 Y CB 2.059 40.604 38.460 0.142 0.000 1.192 54 Y HN 0.658 nan 8.280 nan 0.000 0.454 55 G N 2.104 111.045 108.800 0.234 0.000 2.632 55 G HA2 -0.305 3.657 3.960 0.004 0.000 0.224 55 G HA3 -0.305 3.657 3.960 0.004 0.000 0.224 55 G C 0.639 175.571 174.900 0.054 0.000 1.341 55 G CA -0.016 45.169 45.100 0.143 0.000 0.880 55 G HN 0.817 nan 8.290 nan 0.000 0.566 56 I N -0.460 120.064 120.570 -0.077 0.000 2.286 56 I HA 0.038 4.211 4.170 0.004 0.000 0.248 56 I C 2.028 177.940 176.117 -0.343 0.000 1.115 56 I CA 1.820 62.951 61.300 -0.282 0.000 1.392 56 I CB -0.136 37.558 38.000 -0.511 0.000 1.065 56 I HN 0.392 nan 8.210 nan 0.000 0.418 57 F N 0.402 120.365 119.950 0.021 0.000 2.664 57 F HA 0.206 4.736 4.527 0.005 0.000 0.303 57 F C 0.525 176.418 175.800 0.154 0.000 1.092 57 F CA -0.488 57.491 58.000 -0.035 0.000 1.305 57 F CB 0.218 39.181 39.000 -0.061 0.000 1.054 57 F HN -0.034 nan 8.300 nan 0.000 0.565 58 Q N 1.381 121.373 119.800 0.320 0.000 2.443 58 Q HA -0.204 4.139 4.340 0.004 0.000 0.337 58 Q C -0.303 175.990 176.000 0.488 0.000 1.401 58 Q CA 0.657 56.666 55.803 0.342 0.000 0.943 58 Q CB -1.725 27.184 28.738 0.284 0.000 1.177 58 Q HN 0.535 nan 8.270 nan 0.000 0.394 59 I N 1.136 121.991 120.570 0.476 0.000 2.441 59 I HA 0.069 4.242 4.170 0.004 0.000 0.287 59 I C 1.275 177.674 176.117 0.471 0.000 1.049 59 I CA -0.010 61.560 61.300 0.450 0.000 1.381 59 I CB 0.605 38.822 38.000 0.361 0.000 1.409 59 I HN 0.173 nan 8.210 nan 0.000 0.523 60 N N 3.805 122.811 118.700 0.511 0.000 2.514 60 N HA 0.010 4.752 4.740 0.004 0.000 0.277 60 N C 0.997 176.768 175.510 0.435 0.000 1.126 60 N CA -0.064 53.265 53.050 0.466 0.000 0.978 60 N CB 1.274 40.013 38.487 0.420 0.000 1.106 60 N HN 0.713 nan 8.380 nan 0.000 0.461 61 S N 3.419 119.315 115.700 0.326 0.000 2.481 61 S HA -0.083 4.389 4.470 0.004 0.000 0.231 61 S C 1.745 176.337 174.600 -0.013 0.000 0.996 61 S CA 0.332 58.657 58.200 0.209 0.000 0.942 61 S CB 0.004 63.385 63.200 0.302 0.000 0.768 61 S HN 0.680 nan 8.310 nan 0.000 0.520 62 R N -0.058 120.344 120.500 -0.163 0.000 2.120 62 R HA -0.058 4.285 4.340 0.004 0.000 0.234 62 R C 1.131 176.939 176.300 -0.819 0.000 1.123 62 R CA 1.746 57.514 56.100 -0.554 0.000 0.975 62 R CB -0.159 29.634 30.300 -0.846 0.000 0.866 62 R HN 0.647 nan 8.270 nan 0.000 0.446 63 Y N -3.808 116.273 120.300 -0.364 0.000 2.589 63 Y HA 0.140 4.692 4.550 0.004 0.000 0.271 63 Y C 1.139 176.562 175.900 -0.794 0.000 1.107 63 Y CA -0.381 57.240 58.100 -0.799 0.000 1.273 63 Y CB 0.192 37.778 38.460 -1.457 0.000 1.266 63 Y HN 0.024 nan 8.280 nan 0.000 0.504 64 W N -0.598 120.768 121.300 0.109 0.000 2.893 64 W HA 0.294 4.956 4.660 0.004 0.000 0.253 64 W C 0.430 176.955 176.519 0.011 0.000 1.171 64 W CA -0.130 57.248 57.345 0.054 0.000 1.480 64 W CB 0.208 29.714 29.460 0.077 0.000 0.963 64 W HN -0.050 nan 8.180 nan 0.000 0.637 65 c N -0.181 118.536 118.600 0.194 0.000 2.971 65 c HA 0.678 5.250 4.570 0.004 0.000 0.310 65 c C -0.494 173.603 174.090 0.012 0.000 1.285 65 c CA -1.271 55.105 56.329 0.079 0.000 1.593 65 c CB 0.965 43.496 42.510 0.035 0.000 2.076 65 c HN 0.174 nan 8.230 nan 0.000 0.472 66 N N 1.099 119.789 118.700 -0.015 0.000 2.422 66 N HA 0.409 5.151 4.740 0.004 0.000 0.266 66 N C 0.132 175.609 175.510 -0.054 0.000 1.007 66 N CA -0.060 52.976 53.050 -0.022 0.000 0.941 66 N CB 0.939 39.424 38.487 -0.004 0.000 1.115 66 N HN 0.857 nan 8.380 nan 0.000 0.492 67 D N 2.176 122.562 120.400 -0.025 0.000 2.431 67 D HA 0.210 4.853 4.640 0.004 0.000 0.213 67 D C 1.221 177.541 176.300 0.032 0.000 1.130 67 D CA 0.270 54.270 54.000 -0.000 0.000 0.834 67 D CB -0.232 40.612 40.800 0.073 0.000 0.985 67 D HN 0.660 nan 8.370 nan 0.000 0.504 68 G N 2.216 111.028 108.800 0.020 0.000 2.507 68 G HA2 -0.463 3.499 3.960 0.004 0.000 0.240 68 G HA3 -0.463 3.499 3.960 0.004 0.000 0.240 68 G C 1.109 176.026 174.900 0.029 0.000 1.119 68 G CA 0.714 45.826 45.100 0.020 0.000 0.664 68 G HN 0.608 nan 8.290 nan 0.000 0.516 69 K N 0.546 120.976 120.400 0.051 0.000 2.404 69 K HA 0.359 4.681 4.320 0.004 0.000 0.194 69 K C 0.144 176.785 176.600 0.068 0.000 1.023 69 K CA 0.786 57.108 56.287 0.058 0.000 1.094 69 K CB 0.255 32.796 32.500 0.069 0.000 0.841 69 K HN 0.283 nan 8.250 nan 0.000 0.523 70 T N 4.103 118.690 114.554 0.056 0.000 2.743 70 T HA 0.275 4.628 4.350 0.004 0.000 0.293 70 T C -2.580 172.115 174.700 -0.008 0.000 0.945 70 T CA -1.592 60.529 62.100 0.035 0.000 1.030 70 T CB 1.358 70.240 68.868 0.025 0.000 0.912 70 T HN 0.067 nan 8.240 nan 0.000 0.483 71 P HA 0.304 nan 4.420 nan 0.000 0.271 71 P C 0.952 178.216 177.300 -0.060 0.000 1.216 71 P CA 0.253 63.337 63.100 -0.027 0.000 0.771 71 P CB 0.372 32.062 31.700 -0.016 0.000 0.864 72 G N 1.614 110.380 108.800 -0.057 0.000 2.198 72 G HA2 -0.097 3.866 3.960 0.004 0.000 0.260 72 G HA3 -0.097 3.866 3.960 0.004 0.000 0.260 72 G C 0.381 175.207 174.900 -0.122 0.000 1.025 72 G CA 0.033 45.088 45.100 -0.076 0.000 0.769 72 G HN 0.856 nan 8.290 nan 0.000 0.507 73 A N -1.060 121.687 122.820 -0.122 0.000 2.302 73 A HA 0.937 5.259 4.320 0.004 0.000 0.285 73 A C 0.768 178.265 177.584 -0.146 0.000 1.105 73 A CA 0.193 52.122 52.037 -0.180 0.000 0.816 73 A CB 1.402 20.317 19.000 -0.141 0.000 1.067 73 A HN 1.860 nan 8.150 nan 0.000 0.489 74 V N -0.785 119.013 119.914 -0.192 0.000 3.229 74 V HA 0.794 4.916 4.120 0.004 0.000 0.310 74 V C -0.306 175.719 176.094 -0.116 0.000 1.206 74 V CA -0.785 61.440 62.300 -0.126 0.000 1.051 74 V CB 1.998 33.754 31.823 -0.112 0.000 1.183 74 V HN 0.854 nan 8.190 nan 0.000 0.466 75 N N -0.190 118.472 118.700 -0.063 0.000 2.726 75 N HA 0.516 5.258 4.740 0.004 0.000 0.253 75 N C 0.385 175.862 175.510 -0.056 0.000 1.530 75 N CA 0.244 53.282 53.050 -0.020 0.000 0.772 75 N CB 0.948 39.456 38.487 0.035 0.000 1.220 75 N HN 1.023 nan 8.380 nan 0.000 0.508 76 A N 0.031 122.789 122.820 -0.103 0.000 2.015 76 A HA -0.046 4.276 4.320 0.004 0.000 0.219 76 A C 1.764 179.161 177.584 -0.312 0.000 1.163 76 A CA 1.038 52.979 52.037 -0.160 0.000 0.646 76 A CB -0.408 18.548 19.000 -0.073 0.000 0.806 76 A HN 0.639 nan 8.150 nan 0.000 0.448 77 c N -1.474 117.070 118.600 -0.094 0.000 2.618 77 c HA 0.224 4.796 4.570 0.004 0.000 0.264 77 c C 0.557 174.564 174.090 -0.139 0.000 1.334 77 c CA 0.129 56.399 56.329 -0.098 0.000 1.731 77 c CB -2.035 40.524 42.510 0.082 0.000 1.852 77 c HN 0.818 nan 8.230 nan 0.000 0.566 78 H N -0.806 118.314 119.070 0.083 0.000 2.677 78 H HA -0.138 4.420 4.556 0.004 0.000 0.321 78 H C -0.515 174.835 175.328 0.038 0.000 1.171 78 H CA 0.176 56.253 56.048 0.048 0.000 1.139 78 H CB -1.835 27.951 29.762 0.040 0.000 1.515 78 H HN 0.463 nan 8.280 nan 0.000 0.423 79 L N -0.084 121.201 121.223 0.104 0.000 2.434 79 L HA 0.417 4.760 4.340 0.004 0.000 0.260 79 L C 0.333 177.215 176.870 0.021 0.000 0.983 79 L CA -0.944 53.932 54.840 0.060 0.000 0.820 79 L CB 2.174 44.262 42.059 0.048 0.000 1.361 79 L HN 0.232 nan 8.230 nan 0.000 0.410 80 S N -0.083 115.616 115.700 -0.001 0.000 2.549 80 S HA 0.026 4.499 4.470 0.004 0.000 0.283 80 S C 1.217 175.757 174.600 -0.102 0.000 1.320 80 S CA -0.611 57.563 58.200 -0.043 0.000 1.058 80 S CB 0.761 63.942 63.200 -0.031 0.000 0.882 80 S HN 0.735 nan 8.310 nan 0.000 0.498 81 c N 3.818 122.287 118.600 -0.219 0.000 2.403 81 c HA -0.067 4.505 4.570 0.004 0.000 0.282 81 c C 3.038 176.909 174.090 -0.365 0.000 1.297 81 c CA 1.216 57.253 56.329 -0.487 0.000 1.785 81 c CB -1.907 39.942 42.510 -1.102 0.000 1.963 81 c HN 1.009 nan 8.230 nan 0.000 0.507 82 S N 0.650 116.239 115.700 -0.185 0.000 2.400 82 S HA -0.144 4.328 4.470 0.004 0.000 0.232 82 S C 2.000 176.589 174.600 -0.018 0.000 1.025 82 S CA 1.474 59.638 58.200 -0.061 0.000 0.993 82 S CB -0.242 62.943 63.200 -0.025 0.000 0.808 82 S HN 0.663 nan 8.310 nan 0.000 0.478 83 A N 0.846 123.652 122.820 -0.023 0.000 2.070 83 A HA 0.148 4.471 4.320 0.004 0.000 0.220 83 A C 1.861 179.464 177.584 0.032 0.000 1.159 83 A CA 0.924 52.966 52.037 0.009 0.000 0.656 83 A CB -0.504 18.503 19.000 0.012 0.000 0.800 83 A HN 0.603 nan 8.150 nan 0.000 0.453 84 L N -0.895 120.349 121.223 0.034 0.000 2.591 84 L HA 0.150 4.493 4.340 0.004 0.000 0.228 84 L C 0.880 177.823 176.870 0.122 0.000 1.133 84 L CA 0.120 55.016 54.840 0.092 0.000 0.880 84 L CB -0.097 42.044 42.059 0.137 0.000 1.033 84 L HN 0.320 nan 8.230 nan 0.000 0.450 85 L N -0.966 120.318 121.223 0.102 0.000 2.857 85 L HA 0.220 4.562 4.340 0.004 0.000 0.249 85 L C 0.475 177.390 176.870 0.074 0.000 1.172 85 L CA -0.178 54.728 54.840 0.110 0.000 0.980 85 L CB 0.131 42.272 42.059 0.135 0.000 1.299 85 L HN 0.259 nan 8.230 nan 0.000 0.535 86 Q N 0.096 119.933 119.800 0.061 0.000 2.368 86 Q HA 0.057 4.399 4.340 0.004 0.000 0.237 86 Q C 0.117 176.152 176.000 0.057 0.000 0.987 86 Q CA -0.518 55.314 55.803 0.048 0.000 0.896 86 Q CB 1.287 30.049 28.738 0.040 0.000 1.241 86 Q HN 0.024 nan 8.270 nan 0.000 0.485 87 D N 0.289 120.713 120.400 0.040 0.000 2.178 87 D HA -0.103 4.539 4.640 0.004 0.000 0.202 87 D C 0.223 176.573 176.300 0.085 0.000 0.974 87 D CA 0.945 54.967 54.000 0.037 0.000 0.841 87 D CB 0.009 40.795 40.800 -0.023 0.000 0.953 87 D HN 0.353 nan 8.370 nan 0.000 0.478 88 N N 1.250 119.988 118.700 0.065 0.000 2.442 88 N HA 0.010 4.752 4.740 0.004 0.000 0.265 88 N C 0.828 176.383 175.510 0.075 0.000 1.138 88 N CA -0.089 53.006 53.050 0.075 0.000 0.956 88 N CB 0.702 39.213 38.487 0.040 0.000 1.067 88 N HN 0.133 nan 8.380 nan 0.000 0.474 89 I N 1.265 121.885 120.570 0.083 0.000 3.810 89 I HA 0.216 4.389 4.170 0.004 0.000 0.322 89 I C 1.540 177.658 176.117 0.002 0.000 1.288 89 I CA -0.290 61.024 61.300 0.024 0.000 1.143 89 I CB 0.010 37.972 38.000 -0.064 0.000 1.012 89 I HN 0.331 nan 8.210 nan 0.000 0.423 90 A N 1.994 124.816 122.820 0.004 0.000 1.917 90 A HA -0.231 4.092 4.320 0.004 0.000 0.219 90 A C 1.934 179.508 177.584 -0.016 0.000 1.182 90 A CA 2.366 54.393 52.037 -0.016 0.000 0.633 90 A CB -0.569 18.426 19.000 -0.009 0.000 0.819 90 A HN 0.516 nan 8.150 nan 0.000 0.448 91 D N -0.327 120.077 120.400 0.007 0.000 2.149 91 D HA 0.052 4.695 4.640 0.004 0.000 0.201 91 D C 2.250 178.567 176.300 0.028 0.000 0.972 91 D CA 1.323 55.332 54.000 0.014 0.000 0.835 91 D CB -0.462 40.354 40.800 0.026 0.000 0.966 91 D HN 0.427 nan 8.370 nan 0.000 0.476 92 A N 0.803 123.657 122.820 0.056 0.000 1.933 92 A HA -0.124 4.198 4.320 0.004 0.000 0.218 92 A C 2.506 180.165 177.584 0.125 0.000 1.175 92 A CA 1.053 53.166 52.037 0.127 0.000 0.628 92 A CB -0.658 18.428 19.000 0.142 0.000 0.814 92 A HN 0.132 nan 8.150 nan 0.000 0.444 93 V N -0.315 119.623 119.914 0.041 0.000 2.307 93 V HA -0.199 3.923 4.120 0.004 0.000 0.245 93 V C 3.053 179.010 176.094 -0.228 0.000 1.045 93 V CA 1.786 64.013 62.300 -0.122 0.000 1.024 93 V CB -1.095 30.628 31.823 -0.167 0.000 0.651 93 V HN 0.606 nan 8.190 nan 0.000 0.449 94 A N -1.271 121.463 122.820 -0.143 0.000 1.940 94 A HA -0.305 4.017 4.320 0.004 0.000 0.219 94 A C 2.388 179.898 177.584 -0.124 0.000 1.176 94 A CA 2.201 54.153 52.037 -0.142 0.000 0.631 94 A CB -1.099 17.860 19.000 -0.069 0.000 0.814 94 A HN 0.618 nan 8.150 nan 0.000 0.446 95 c N -1.107 117.447 118.600 -0.075 0.000 2.475 95 c HA 0.268 4.840 4.570 0.004 0.000 0.279 95 c C 3.153 177.157 174.090 -0.144 0.000 1.322 95 c CA 0.863 57.160 56.329 -0.053 0.000 1.734 95 c CB -1.251 41.277 42.510 0.030 0.000 2.005 95 c HN 0.679 nan 8.230 nan 0.000 0.495 96 A N 0.465 123.181 122.820 -0.175 0.000 1.933 96 A HA -0.184 4.139 4.320 0.004 0.000 0.218 96 A C 2.204 179.673 177.584 -0.192 0.000 1.175 96 A CA 1.826 53.729 52.037 -0.224 0.000 0.628 96 A CB -0.569 18.023 19.000 -0.680 0.000 0.814 96 A HN 0.748 nan 8.150 nan 0.000 0.444 97 K N -0.963 119.238 120.400 -0.333 0.000 2.057 97 K HA -0.168 4.154 4.320 0.004 0.000 0.207 97 K C 2.321 178.911 176.600 -0.016 0.000 1.049 97 K CA 1.494 57.588 56.287 -0.323 0.000 0.931 97 K CB -0.137 31.917 32.500 -0.742 0.000 0.714 97 K HN 0.349 nan 8.250 nan 0.000 0.440 98 R N 1.289 121.746 120.500 -0.071 0.000 2.091 98 R HA -0.117 4.225 4.340 0.004 0.000 0.238 98 R C 1.859 178.096 176.300 -0.106 0.000 1.136 98 R CA 1.417 57.512 56.100 -0.008 0.000 0.959 98 R CB -0.763 29.552 30.300 0.025 0.000 0.856 98 R HN -0.030 nan 8.270 nan 0.000 0.437 99 V N 0.582 120.234 119.914 -0.437 0.000 2.287 99 V HA -0.239 3.884 4.120 0.004 0.000 0.248 99 V C 2.226 178.122 176.094 -0.330 0.000 1.053 99 V CA 1.903 63.662 62.300 -0.903 0.000 1.027 99 V CB -0.622 30.495 31.823 -1.176 0.000 0.646 99 V HN 0.474 nan 8.190 nan 0.000 0.447 100 V N -1.909 117.964 119.914 -0.069 0.000 3.461 100 V HA 0.046 4.168 4.120 0.004 0.000 0.267 100 V C 2.148 178.272 176.094 0.050 0.000 1.186 100 V CA 1.035 63.352 62.300 0.029 0.000 1.154 100 V CB -0.914 31.013 31.823 0.174 0.000 0.802 100 V HN 0.391 nan 8.190 nan 0.000 0.474 101 R N 0.471 121.020 120.500 0.082 0.000 2.235 101 R HA 0.060 4.402 4.340 0.004 0.000 0.213 101 R C 0.235 176.562 176.300 0.045 0.000 1.059 101 R CA 0.527 56.671 56.100 0.073 0.000 0.997 101 R CB -0.144 30.224 30.300 0.112 0.000 0.884 101 R HN 0.539 nan 8.270 nan 0.000 0.462 102 D N -0.032 120.398 120.400 0.050 0.000 2.357 102 D HA 0.054 4.696 4.640 0.004 0.000 0.242 102 D C -1.451 174.844 176.300 -0.009 0.000 1.153 102 D CA -1.845 52.180 54.000 0.042 0.000 0.918 102 D CB 0.704 41.559 40.800 0.092 0.000 1.181 102 D HN -0.208 nan 8.370 nan 0.000 0.435 103 P HA -0.173 nan 4.420 nan 0.000 0.216 103 P C 1.066 178.335 177.300 -0.051 0.000 1.154 103 P CA 1.387 64.468 63.100 -0.033 0.000 0.865 103 P CB 0.243 31.926 31.700 -0.028 0.000 0.789 104 Q N -1.131 118.633 119.800 -0.060 0.000 2.226 104 Q HA -0.036 4.306 4.340 0.004 0.000 0.204 104 Q C 1.519 177.448 176.000 -0.118 0.000 0.975 104 Q CA 1.000 56.755 55.803 -0.079 0.000 0.866 104 Q CB -0.618 28.066 28.738 -0.090 0.000 0.915 104 Q HN 0.258 nan 8.270 nan 0.000 0.440 105 G N 1.213 109.940 108.800 -0.122 0.000 2.574 105 G HA2 -0.382 3.580 3.960 0.004 0.000 0.286 105 G HA3 -0.382 3.580 3.960 0.004 0.000 0.286 105 G C 0.525 175.294 174.900 -0.218 0.000 1.212 105 G CA 0.249 45.254 45.100 -0.159 0.000 0.979 105 G HN 0.375 nan 8.290 nan 0.000 0.557 106 I N 1.700 122.042 120.570 -0.380 0.000 2.756 106 I HA 0.059 4.231 4.170 0.004 0.000 0.262 106 I C 2.618 178.497 176.117 -0.396 0.000 1.225 106 I CA 1.656 62.642 61.300 -0.523 0.000 1.472 106 I CB -0.218 37.062 38.000 -1.201 0.000 1.094 106 I HN 0.480 nan 8.210 nan 0.000 0.454 107 R N 0.174 120.489 120.500 -0.309 0.000 2.285 107 R HA -0.023 4.319 4.340 0.004 0.000 0.213 107 R C 2.245 178.557 176.300 0.021 0.000 1.068 107 R CA 0.827 56.914 56.100 -0.022 0.000 1.004 107 R CB -0.388 29.915 30.300 0.006 0.000 0.873 107 R HN 0.453 nan 8.270 nan 0.000 0.467 108 A N 0.509 123.266 122.820 -0.104 0.000 2.024 108 A HA -0.139 4.183 4.320 0.004 0.000 0.220 108 A C 0.331 177.786 177.584 -0.216 0.000 1.164 108 A CA 0.707 52.600 52.037 -0.239 0.000 0.643 108 A CB -0.162 18.536 19.000 -0.504 0.000 0.806 108 A HN 0.284 nan 8.150 nan 0.000 0.451 109 W N -0.519 120.790 121.300 0.016 0.000 2.316 109 W HA 0.369 5.032 4.660 0.004 0.000 0.308 109 W C 1.038 177.641 176.519 0.140 0.000 1.106 109 W CA -0.798 56.600 57.345 0.088 0.000 1.262 109 W CB 1.310 30.832 29.460 0.104 0.000 1.233 109 W HN 0.005 nan 8.180 nan 0.000 0.447 110 V N 4.899 124.987 119.914 0.290 0.000 2.490 110 V HA -0.287 3.835 4.120 0.004 0.000 0.250 110 V C 2.093 178.300 176.094 0.188 0.000 1.061 110 V CA 2.803 65.224 62.300 0.202 0.000 1.064 110 V CB -0.392 31.504 31.823 0.121 0.000 0.670 110 V HN 0.656 nan 8.190 nan 0.000 0.461 111 A N -1.136 121.817 122.820 0.221 0.000 1.978 111 A HA -0.298 4.024 4.320 0.004 0.000 0.220 111 A C 1.925 179.566 177.584 0.095 0.000 1.170 111 A CA 2.055 54.170 52.037 0.129 0.000 0.636 111 A CB -1.074 18.035 19.000 0.181 0.000 0.810 111 A HN 0.853 nan 8.150 nan 0.000 0.448 112 W N 0.659 121.994 121.300 0.057 0.000 2.355 112 W HA -0.198 4.465 4.660 0.004 0.000 0.309 112 W C 2.396 178.895 176.519 -0.033 0.000 1.206 112 W CA 2.067 59.412 57.345 0.000 0.000 1.284 112 W CB -0.143 29.332 29.460 0.024 0.000 1.145 112 W HN 0.259 nan 8.180 nan 0.000 0.502 113 R N -0.106 120.469 120.500 0.125 0.000 2.091 113 R HA -0.196 4.147 4.340 0.004 0.000 0.238 113 R C 1.890 178.045 176.300 -0.243 0.000 1.136 113 R CA 1.777 57.825 56.100 -0.088 0.000 0.959 113 R CB -0.788 29.563 30.300 0.084 0.000 0.856 113 R HN 0.239 nan 8.270 nan 0.000 0.437 114 N N 0.120 118.707 118.700 -0.188 0.000 2.142 114 N HA -0.097 4.646 4.740 0.004 0.000 0.186 114 N C 1.464 176.759 175.510 -0.358 0.000 1.023 114 N CA 1.171 54.081 53.050 -0.233 0.000 0.852 114 N CB 0.029 38.398 38.487 -0.196 0.000 0.998 114 N HN 0.170 nan 8.380 nan 0.000 0.424 115 R N -1.178 119.042 120.500 -0.466 0.000 2.419 115 R HA 0.328 4.671 4.340 0.004 0.000 0.235 115 R C 0.969 176.987 176.300 -0.470 0.000 0.899 115 R CA 0.133 55.851 56.100 -0.637 0.000 1.048 115 R CB 0.214 29.807 30.300 -1.178 0.000 1.182 115 R HN 0.262 nan 8.270 nan 0.000 0.544 116 c N -0.274 117.982 118.600 -0.572 0.000 2.854 116 c HA 0.184 4.756 4.570 0.004 0.000 0.524 116 c C 1.172 174.813 174.090 -0.749 0.000 1.332 116 c CA -0.374 55.595 56.329 -0.601 0.000 2.553 116 c CB 0.162 42.204 42.510 -0.780 0.000 3.360 116 c HN 0.362 nan 8.230 nan 0.000 0.541 117 Q N 2.063 121.145 119.800 -1.196 0.000 2.300 117 Q HA 0.044 4.386 4.340 0.004 0.000 0.280 117 Q C 0.021 175.773 176.000 -0.413 0.000 1.033 117 Q CA 0.909 56.119 55.803 -0.989 0.000 0.903 117 Q CB -0.073 28.062 28.738 -1.005 0.000 1.195 117 Q HN 0.672 nan 8.270 nan 0.000 0.386 118 N N 1.266 119.832 118.700 -0.223 0.000 2.708 118 N HA -0.224 4.518 4.740 0.004 0.000 0.251 118 N C -0.945 174.506 175.510 -0.099 0.000 1.123 118 N CA 0.565 53.547 53.050 -0.114 0.000 0.739 118 N CB -0.403 38.027 38.487 -0.095 0.000 1.113 118 N HN 0.549 nan 8.380 nan 0.000 0.561 119 R N 0.751 121.185 120.500 -0.110 0.000 2.674 119 R HA 0.235 4.578 4.340 0.004 0.000 0.266 119 R C -0.273 176.029 176.300 0.002 0.000 1.016 119 R CA -0.712 55.356 56.100 -0.053 0.000 1.062 119 R CB 0.532 30.804 30.300 -0.047 0.000 1.142 119 R HN 0.013 nan 8.270 nan 0.000 0.517 120 D N 1.884 122.296 120.400 0.020 0.000 2.359 120 D HA 0.033 4.676 4.640 0.004 0.000 0.250 120 D C 0.872 177.225 176.300 0.087 0.000 1.264 120 D CA -0.124 53.900 54.000 0.040 0.000 0.911 120 D CB 0.661 41.473 40.800 0.019 0.000 1.056 120 D HN 0.345 nan 8.370 nan 0.000 0.499 121 V N 1.914 121.912 119.914 0.140 0.000 3.596 121 V HA 0.195 4.317 4.120 0.004 0.000 0.289 121 V C 1.938 178.189 176.094 0.263 0.000 1.336 121 V CA -0.078 62.398 62.300 0.295 0.000 1.137 121 V CB -0.488 31.515 31.823 0.300 0.000 0.966 121 V HN 0.296 nan 8.190 nan 0.000 0.428 122 R N 1.794 122.371 120.500 0.128 0.000 2.127 122 R HA -0.212 4.130 4.340 0.004 0.000 0.238 122 R C 2.419 178.752 176.300 0.055 0.000 1.134 122 R CA 2.100 58.255 56.100 0.092 0.000 0.975 122 R CB -0.365 29.966 30.300 0.052 0.000 0.865 122 R HN 0.886 nan 8.270 nan 0.000 0.447 123 Q N -0.489 119.288 119.800 -0.038 0.000 2.181 123 Q HA -0.210 4.133 4.340 0.004 0.000 0.205 123 Q C 1.094 177.007 176.000 -0.147 0.000 0.980 123 Q CA 1.681 57.393 55.803 -0.151 0.000 0.862 123 Q CB -0.460 28.100 28.738 -0.298 0.000 0.905 123 Q HN 0.438 nan 8.270 nan 0.000 0.429 124 Y N 1.048 121.396 120.300 0.080 0.000 2.373 124 Y HA -0.037 4.515 4.550 0.003 0.000 0.293 124 Y C 2.239 178.177 175.900 0.064 0.000 1.129 124 Y CA 0.984 59.140 58.100 0.094 0.000 1.226 124 Y CB 0.271 38.812 38.460 0.134 0.000 1.000 124 Y HN 0.221 nan 8.280 nan 0.000 0.549 125 V N -1.507 118.518 119.914 0.185 0.000 3.578 125 V HA 0.094 4.217 4.120 0.004 0.000 0.290 125 V C 0.583 176.715 176.094 0.063 0.000 1.376 125 V CA -0.354 62.013 62.300 0.112 0.000 1.083 125 V CB -0.860 31.030 31.823 0.112 0.000 0.911 125 V HN 0.328 nan 8.190 nan 0.000 0.433 126 Q N 1.564 121.391 119.800 0.046 0.000 2.289 126 Q HA 0.429 4.772 4.340 0.004 0.000 0.273 126 Q C 0.963 176.973 176.000 0.017 0.000 1.029 126 Q CA 0.567 56.385 55.803 0.025 0.000 0.896 126 Q CB 0.654 29.397 28.738 0.009 0.000 1.182 126 Q HN 0.989 nan 8.270 nan 0.000 0.385 127 G N 2.379 111.189 108.800 0.016 0.000 2.155 127 G HA2 -0.308 3.654 3.960 0.004 0.000 0.257 127 G HA3 -0.308 3.654 3.960 0.004 0.000 0.257 127 G C 0.456 175.363 174.900 0.012 0.000 0.983 127 G CA 0.149 45.256 45.100 0.012 0.000 0.676 127 G HN 0.749 nan 8.290 nan 0.000 0.528 128 c N 0.198 118.808 118.600 0.016 0.000 2.618 128 c HA 0.532 5.105 4.570 0.004 0.000 0.264 128 c C 2.316 176.413 174.090 0.012 0.000 1.334 128 c CA 0.713 57.049 56.329 0.012 0.000 1.731 128 c CB -0.917 41.601 42.510 0.014 0.000 1.852 128 c HN 2.071 nan 8.230 nan 0.000 0.566 129 G N 1.172 109.981 108.800 0.015 0.000 2.160 129 G HA2 -0.156 3.807 3.960 0.004 0.000 0.244 129 G HA3 -0.156 3.807 3.960 0.004 0.000 0.244 129 G C 0.036 174.946 174.900 0.017 0.000 1.022 129 G CA 0.568 45.676 45.100 0.014 0.000 0.741 129 G HN 0.914 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.026 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556