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 1gfr_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGARNAcHLS 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 0.000 176.583 176.600 -0.029 0.000 0.988 1 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 1 K CB 0.000 32.367 32.500 -0.222 0.000 1.064 2 V N 5.091 124.980 119.914 -0.042 0.000 2.311 2 V HA 0.397 4.520 4.120 0.005 0.000 0.275 2 V C -0.274 175.845 176.094 0.043 0.000 1.022 2 V CA -0.586 61.750 62.300 0.059 0.000 0.830 2 V CB 0.189 32.040 31.823 0.046 0.000 1.012 2 V HN 0.581 nan 8.190 nan 0.000 0.452 3 F N 2.447 122.407 119.950 0.016 0.000 2.496 3 F HA 0.213 4.743 4.527 0.004 0.000 0.344 3 F C 1.229 177.009 175.800 -0.033 0.000 1.155 3 F CA 0.274 58.248 58.000 -0.043 0.000 1.302 3 F CB 0.611 39.532 39.000 -0.131 0.000 1.159 3 F HN 0.450 nan 8.300 nan 0.000 0.595 4 E N 1.725 121.993 120.200 0.114 0.000 2.319 4 E HA 0.164 4.517 4.350 0.005 0.000 0.268 4 E C 0.973 177.539 176.600 -0.057 0.000 1.050 4 E CA -0.631 55.803 56.400 0.056 0.000 0.878 4 E CB 1.304 31.020 29.700 0.026 0.000 1.066 4 E HN 0.560 nan 8.360 nan 0.000 0.406 5 R N 1.366 121.812 120.500 -0.091 0.000 2.132 5 R HA -0.238 4.105 4.340 0.005 0.000 0.233 5 R C 1.898 178.097 176.300 -0.169 0.000 1.125 5 R CA 2.476 58.439 56.100 -0.229 0.000 0.914 5 R CB -0.553 29.751 30.300 0.006 0.000 0.845 5 R HN 0.662 nan 8.270 nan 0.000 0.431 6 c N 0.585 119.151 118.600 -0.057 0.000 2.422 6 c HA -0.044 4.529 4.570 0.005 0.000 0.279 6 c C 2.575 176.650 174.090 -0.025 0.000 1.305 6 c CA 0.800 57.110 56.329 -0.031 0.000 1.757 6 c CB -0.930 41.577 42.510 -0.005 0.000 1.962 6 c HN 0.669 nan 8.230 nan 0.000 0.499 7 E N 0.726 120.926 120.200 -0.001 0.000 2.051 7 E HA -0.243 4.111 4.350 0.005 0.000 0.192 7 E C 2.072 178.719 176.600 0.078 0.000 0.991 7 E CA 1.213 57.651 56.400 0.063 0.000 0.799 7 E CB -0.218 29.546 29.700 0.107 0.000 0.748 7 E HN 0.518 nan 8.360 nan 0.000 0.449 8 L N 0.969 122.184 121.223 -0.014 0.000 2.046 8 L HA -0.063 4.280 4.340 0.005 0.000 0.208 8 L C 2.313 179.035 176.870 -0.247 0.000 1.077 8 L CA 2.138 56.791 54.840 -0.311 0.000 0.747 8 L CB -0.729 40.957 42.059 -0.622 0.000 0.896 8 L HN 0.189 nan 8.230 nan 0.000 0.432 9 A N -0.234 122.490 122.820 -0.160 0.000 1.883 9 A HA -0.242 4.081 4.320 0.005 0.000 0.217 9 A C 2.439 179.991 177.584 -0.053 0.000 1.186 9 A CA 1.994 53.982 52.037 -0.081 0.000 0.624 9 A CB -0.580 18.403 19.000 -0.029 0.000 0.822 9 A HN 0.517 nan 8.150 nan 0.000 0.444 10 R N -1.128 119.350 120.500 -0.036 0.000 2.092 10 R HA -0.070 4.273 4.340 0.005 0.000 0.231 10 R C 2.264 178.548 176.300 -0.028 0.000 1.119 10 R CA 1.680 57.769 56.100 -0.017 0.000 0.970 10 R CB -0.684 29.616 30.300 -0.000 0.000 0.864 10 R HN 0.550 nan 8.270 nan 0.000 0.440 11 T N 1.713 116.243 114.554 -0.039 0.000 2.708 11 T HA -0.088 4.265 4.350 0.005 0.000 0.266 11 T C 1.901 176.540 174.700 -0.102 0.000 1.037 11 T CA 1.061 63.133 62.100 -0.046 0.000 1.146 11 T CB -0.128 68.723 68.868 -0.028 0.000 0.865 11 T HN 0.127 nan 8.240 nan 0.000 0.435 12 L N 0.537 121.670 121.223 -0.150 0.000 2.056 12 L HA -0.047 4.296 4.340 0.005 0.000 0.207 12 L C 2.689 179.490 176.870 -0.116 0.000 1.078 12 L CA 1.263 56.004 54.840 -0.165 0.000 0.749 12 L CB -0.451 41.506 42.059 -0.170 0.000 0.901 12 L HN 0.197 nan 8.230 nan 0.000 0.433 13 K N 0.450 120.813 120.400 -0.062 0.000 2.057 13 K HA -0.220 4.103 4.320 0.005 0.000 0.207 13 K C 2.311 178.895 176.600 -0.027 0.000 1.049 13 K CA 1.389 57.661 56.287 -0.025 0.000 0.931 13 K CB 0.005 32.505 32.500 -0.000 0.000 0.714 13 K HN 0.040 nan 8.250 nan 0.000 0.440 14 R N 0.229 120.710 120.500 -0.031 0.000 2.152 14 R HA -0.008 4.335 4.340 0.005 0.000 0.232 14 R C 1.655 177.933 176.300 -0.037 0.000 1.117 14 R CA 1.005 57.091 56.100 -0.024 0.000 0.981 14 R CB -0.011 30.279 30.300 -0.017 0.000 0.870 14 R HN 0.217 nan 8.270 nan 0.000 0.451 15 L N -0.620 120.563 121.223 -0.066 0.000 2.612 15 L HA 0.216 4.559 4.340 0.005 0.000 0.230 15 L C 0.900 177.707 176.870 -0.105 0.000 1.140 15 L CA 0.361 55.147 54.840 -0.090 0.000 0.896 15 L CB 0.392 42.377 42.059 -0.124 0.000 1.065 15 L HN 0.454 nan 8.230 nan 0.000 0.447 16 G N -0.513 108.248 108.800 -0.065 0.000 2.147 16 G HA2 -0.284 3.679 3.960 0.005 0.000 0.244 16 G HA3 -0.284 3.679 3.960 0.005 0.000 0.244 16 G C 0.806 175.695 174.900 -0.018 0.000 1.005 16 G CA 0.227 45.314 45.100 -0.022 0.000 0.713 16 G HN 0.153 nan 8.290 nan 0.000 0.515 17 M N 0.133 119.672 119.600 -0.103 0.000 2.447 17 M HA 0.127 4.611 4.480 0.005 0.000 0.264 17 M C 0.915 177.308 176.300 0.154 0.000 1.095 17 M CA 0.303 55.511 55.300 -0.154 0.000 1.125 17 M CB -0.524 31.747 32.600 -0.548 0.000 1.389 17 M HN 0.274 nan 8.290 nan 0.000 0.459 18 D N 1.198 121.678 120.400 0.132 0.000 2.349 18 D HA 0.284 4.927 4.640 0.005 0.000 0.266 18 D C 1.162 177.574 176.300 0.187 0.000 1.293 18 D CA 1.248 55.355 54.000 0.179 0.000 0.926 18 D CB 0.096 40.960 40.800 0.107 0.000 1.090 18 D HN 0.565 nan 8.370 nan 0.000 0.502 19 G N 3.652 112.584 108.800 0.221 0.000 2.143 19 G HA2 -0.338 3.625 3.960 0.005 0.000 0.249 19 G HA3 -0.338 3.625 3.960 0.005 0.000 0.249 19 G C 0.246 175.241 174.900 0.158 0.000 0.981 19 G CA 0.186 45.373 45.100 0.146 0.000 0.665 19 G HN 0.608 nan 8.290 nan 0.000 0.528 20 Y N 2.359 122.776 120.300 0.194 0.000 2.650 20 Y HA 0.347 4.900 4.550 0.005 0.000 0.331 20 Y C 1.493 177.477 175.900 0.140 0.000 1.165 20 Y CA 0.318 58.517 58.100 0.166 0.000 1.473 20 Y CB 0.337 38.917 38.460 0.199 0.000 1.224 20 Y HN 0.359 nan 8.280 nan 0.000 0.533 21 R N 4.177 124.388 120.500 -0.482 0.000 3.416 21 R HA -0.215 4.128 4.340 0.005 0.000 0.263 21 R C 1.040 177.260 176.300 -0.134 0.000 1.053 21 R CA 0.966 56.880 56.100 -0.311 0.000 0.705 21 R CB -2.246 27.889 30.300 -0.277 0.000 1.124 21 R HN 1.416 nan 8.270 nan 0.000 0.444 22 G N -0.609 108.139 108.800 -0.087 0.000 2.184 22 G HA2 -0.335 3.628 3.960 0.005 0.000 0.264 22 G HA3 -0.335 3.628 3.960 0.005 0.000 0.264 22 G C 0.295 175.160 174.900 -0.057 0.000 0.975 22 G CA 0.400 45.466 45.100 -0.056 0.000 0.642 22 G HN 0.440 nan 8.290 nan 0.000 0.536 23 I N 2.609 123.148 120.570 -0.053 0.000 2.312 23 I HA 0.381 4.554 4.170 0.005 0.000 0.291 23 I C 1.237 177.339 176.117 -0.026 0.000 1.031 23 I CA -0.160 61.035 61.300 -0.174 0.000 1.293 23 I CB 1.365 39.044 38.000 -0.535 0.000 1.403 23 I HN 0.325 nan 8.210 nan 0.000 0.484 24 S N 5.606 121.295 115.700 -0.020 0.000 2.576 24 S HA 0.058 4.531 4.470 0.005 0.000 0.272 24 S C 0.962 175.663 174.600 0.168 0.000 1.352 24 S CA -0.639 57.611 58.200 0.083 0.000 1.021 24 S CB 1.105 64.350 63.200 0.074 0.000 0.887 24 S HN 0.616 nan 8.310 nan 0.000 0.542 25 L N 2.234 123.596 121.223 0.231 0.000 2.083 25 L HA 0.050 4.393 4.340 0.005 0.000 0.209 25 L C 2.583 179.594 176.870 0.235 0.000 1.083 25 L CA 2.268 57.282 54.840 0.289 0.000 0.752 25 L CB -1.551 40.614 42.059 0.176 0.000 0.899 25 L HN 0.959 nan 8.230 nan 0.000 0.433 26 A N -0.735 122.194 122.820 0.181 0.000 1.972 26 A HA -0.205 4.118 4.320 0.005 0.000 0.219 26 A C 2.130 179.812 177.584 0.163 0.000 1.169 26 A CA 1.771 53.928 52.037 0.200 0.000 0.635 26 A CB -0.685 18.438 19.000 0.205 0.000 0.810 26 A HN 0.615 nan 8.150 nan 0.000 0.446 27 N N -1.061 117.709 118.700 0.118 0.000 2.142 27 N HA -0.160 4.583 4.740 0.005 0.000 0.186 27 N C 1.633 177.163 175.510 0.032 0.000 1.023 27 N CA 1.399 54.513 53.050 0.106 0.000 0.852 27 N CB -0.352 38.149 38.487 0.024 0.000 0.998 27 N HN 0.777 nan 8.380 nan 0.000 0.424 28 W N 1.189 122.488 121.300 -0.001 0.000 2.388 28 W HA 0.022 4.684 4.660 0.004 0.000 0.294 28 W C 2.414 178.928 176.519 -0.009 0.000 1.212 28 W CA 0.102 57.401 57.345 -0.076 0.000 1.271 28 W CB -0.130 29.278 29.460 -0.087 0.000 1.126 28 W HN 0.001 nan 8.180 nan 0.000 0.535 29 M N -0.757 118.971 119.600 0.214 0.000 2.117 29 M HA -0.193 4.290 4.480 0.005 0.000 0.262 29 M C 2.224 178.442 176.300 -0.136 0.000 1.065 29 M CA 1.249 56.607 55.300 0.097 0.000 1.114 29 M CB -1.912 30.758 32.600 0.117 0.000 1.361 29 M HN 0.200 nan 8.290 nan 0.000 0.408 30 c N 0.625 118.977 118.600 -0.414 0.000 2.429 30 c HA -0.153 4.420 4.570 0.005 0.000 0.277 30 c C 2.818 176.849 174.090 -0.098 0.000 1.262 30 c CA 0.857 56.768 56.329 -0.696 0.000 1.733 30 c CB -1.248 41.019 42.510 -0.405 0.000 2.010 30 c HN 0.529 nan 8.230 nan 0.000 0.483 31 L N 2.082 123.341 121.223 0.059 0.000 1.994 31 L HA 0.082 4.425 4.340 0.005 0.000 0.208 31 L C 2.654 179.576 176.870 0.087 0.000 1.071 31 L CA 2.690 57.586 54.840 0.094 0.000 0.745 31 L CB -1.020 40.998 42.059 -0.067 0.000 0.892 31 L HN 0.323 nan 8.230 nan 0.000 0.431 32 A N -0.624 122.294 122.820 0.164 0.000 1.933 32 A HA -0.240 4.083 4.320 0.005 0.000 0.218 32 A C 2.311 179.866 177.584 -0.049 0.000 1.175 32 A CA 1.891 54.007 52.037 0.131 0.000 0.628 32 A CB -0.621 18.476 19.000 0.161 0.000 0.814 32 A HN 0.473 nan 8.150 nan 0.000 0.444 33 K N -0.638 119.647 120.400 -0.192 0.000 2.002 33 K HA -0.171 4.152 4.320 0.005 0.000 0.209 33 K C 1.557 177.788 176.600 -0.615 0.000 1.048 33 K CA 1.976 57.820 56.287 -0.739 0.000 0.930 33 K CB -0.634 31.434 32.500 -0.721 0.000 0.714 33 K HN 0.638 nan 8.250 nan 0.000 0.438 34 W N 1.061 122.269 121.300 -0.152 0.000 2.518 34 W HA 0.037 4.698 4.660 0.002 0.000 0.273 34 W C 2.058 178.553 176.519 -0.040 0.000 1.247 34 W CA 0.211 57.508 57.345 -0.081 0.000 1.288 34 W CB 0.233 29.662 29.460 -0.051 0.000 1.107 34 W HN 0.119 nan 8.180 nan 0.000 0.586 35 E N -0.334 119.955 120.200 0.148 0.000 2.076 35 E HA -0.108 4.245 4.350 0.005 0.000 0.190 35 E C 1.922 178.565 176.600 0.072 0.000 0.979 35 E CA 1.806 58.287 56.400 0.135 0.000 0.807 35 E CB -0.380 29.399 29.700 0.131 0.000 0.761 35 E HN 0.314 nan 8.360 nan 0.000 0.454 36 S N -2.478 113.215 115.700 -0.012 0.000 2.817 36 S HA 0.319 4.793 4.470 0.005 0.000 0.262 36 S C 1.222 175.757 174.600 -0.108 0.000 1.051 36 S CA 0.463 58.644 58.200 -0.033 0.000 1.185 36 S CB 0.977 64.169 63.200 -0.013 0.000 1.152 36 S HN 0.241 nan 8.310 nan 0.000 0.653 37 G N 1.505 110.145 108.800 -0.266 0.000 2.198 37 G HA2 -0.320 3.643 3.960 0.005 0.000 0.257 37 G HA3 -0.320 3.643 3.960 0.005 0.000 0.257 37 G C 0.266 174.990 174.900 -0.293 0.000 1.042 37 G CA 0.057 44.902 45.100 -0.424 0.000 0.791 37 G HN 1.075 nan 8.290 nan 0.000 0.502 38 Y N -3.080 117.175 120.300 -0.075 0.000 4.032 38 Y HA -0.245 4.309 4.550 0.007 0.000 0.230 38 Y C 0.909 176.828 175.900 0.033 0.000 1.202 38 Y CA 0.379 58.450 58.100 -0.050 0.000 1.878 38 Y CB -1.766 36.701 38.460 0.012 0.000 1.586 38 Y HN 0.569 nan 8.280 nan 0.000 0.673 39 N N 1.227 119.989 118.700 0.103 0.000 2.444 39 N HA 0.210 4.953 4.740 0.005 0.000 0.262 39 N C 0.830 176.377 175.510 0.061 0.000 0.974 39 N CA 0.243 53.345 53.050 0.086 0.000 0.933 39 N CB 1.308 39.819 38.487 0.040 0.000 1.137 39 N HN 0.221 nan 8.380 nan 0.000 0.498 40 T N 0.983 115.592 114.554 0.090 0.000 2.995 40 T HA 0.027 4.380 4.350 0.005 0.000 0.269 40 T C 1.310 176.050 174.700 0.067 0.000 1.091 40 T CA 0.872 63.011 62.100 0.065 0.000 1.128 40 T CB 0.023 68.954 68.868 0.106 0.000 0.891 40 T HN 0.444 nan 8.240 nan 0.000 0.492 41 R N 0.995 121.532 120.500 0.061 0.000 2.300 41 R HA 0.470 4.813 4.340 0.005 0.000 0.199 41 R C 1.078 177.416 176.300 0.063 0.000 0.920 41 R CA 0.142 56.280 56.100 0.064 0.000 1.046 41 R CB -0.049 30.278 30.300 0.045 0.000 0.984 41 R HN 0.460 nan 8.270 nan 0.000 0.493 42 A N 1.841 124.693 122.820 0.053 0.000 2.565 42 A HA 0.124 4.448 4.320 0.005 0.000 0.237 42 A C 0.327 177.932 177.584 0.035 0.000 1.053 42 A CA 0.581 52.642 52.037 0.041 0.000 0.755 42 A CB 0.095 19.116 19.000 0.035 0.000 0.980 42 A HN 0.292 nan 8.150 nan 0.000 0.506 43 T N -0.127 114.428 114.554 0.001 0.000 2.933 43 T HA 0.594 4.947 4.350 0.005 0.000 0.305 43 T C -0.941 173.731 174.700 -0.047 0.000 1.092 43 T CA -0.869 61.184 62.100 -0.078 0.000 1.008 43 T CB 1.524 70.317 68.868 -0.126 0.000 1.102 43 T HN 0.696 nan 8.240 nan 0.000 0.469 44 N N 0.872 119.531 118.700 -0.069 0.000 2.480 44 N HA 0.363 5.106 4.740 0.005 0.000 0.289 44 N C -1.735 173.787 175.510 0.020 0.000 1.073 44 N CA -0.715 52.337 53.050 0.003 0.000 0.885 44 N CB 1.327 39.829 38.487 0.025 0.000 1.421 44 N HN 0.810 nan 8.380 nan 0.000 0.503 45 Y N 3.062 123.327 120.300 -0.058 0.000 2.319 45 Y HA 0.408 4.960 4.550 0.004 0.000 0.328 45 Y C -0.439 175.455 175.900 -0.010 0.000 1.133 45 Y CA -0.379 57.695 58.100 -0.043 0.000 1.265 45 Y CB 0.743 39.185 38.460 -0.030 0.000 1.218 45 Y HN 0.474 nan 8.280 nan 0.000 0.508 46 N N 5.633 123.911 118.700 -0.702 0.000 2.707 46 N HA 0.207 4.950 4.740 0.005 0.000 0.235 46 N C 0.337 175.349 175.510 -0.831 0.000 1.028 46 N CA 0.226 52.958 53.050 -0.530 0.000 0.906 46 N CB 1.652 39.987 38.487 -0.253 0.000 1.131 46 N HN 0.883 nan 8.380 nan 0.000 0.509 47 A N 1.662 124.064 122.820 -0.697 0.000 2.024 47 A HA -0.091 4.232 4.320 0.005 0.000 0.220 47 A C 2.054 179.522 177.584 -0.192 0.000 1.164 47 A CA 1.924 53.723 52.037 -0.396 0.000 0.643 47 A CB -0.507 18.466 19.000 -0.046 0.000 0.806 47 A HN 0.586 nan 8.150 nan 0.000 0.451 48 G N 0.333 109.033 108.800 -0.167 0.000 2.418 48 G HA2 -0.184 3.779 3.960 0.005 0.000 0.217 48 G HA3 -0.184 3.779 3.960 0.005 0.000 0.217 48 G C 1.009 175.864 174.900 -0.076 0.000 1.158 48 G CA 1.388 46.436 45.100 -0.087 0.000 0.771 48 G HN 0.709 nan 8.290 nan 0.000 0.545 49 D N -1.790 118.544 120.400 -0.109 0.000 2.540 49 D HA 0.067 4.710 4.640 0.005 0.000 0.229 49 D C 0.860 177.116 176.300 -0.074 0.000 1.250 49 D CA -0.537 53.419 54.000 -0.072 0.000 0.817 49 D CB -0.271 40.498 40.800 -0.052 0.000 1.060 49 D HN 0.264 nan 8.370 nan 0.000 0.508 50 R N 0.001 120.433 120.500 -0.114 0.000 3.651 50 R HA -0.139 4.204 4.340 0.005 0.000 0.292 50 R C -0.186 176.146 176.300 0.052 0.000 1.161 50 R CA 1.001 57.107 56.100 0.011 0.000 0.787 50 R CB -2.795 27.559 30.300 0.091 0.000 1.249 50 R HN 0.518 nan 8.270 nan 0.000 0.476 51 S N -1.301 114.360 115.700 -0.065 0.000 2.739 51 S HA 0.782 5.255 4.470 0.005 0.000 0.306 51 S C -0.000 174.623 174.600 0.039 0.000 1.115 51 S CA -0.611 57.599 58.200 0.017 0.000 0.985 51 S CB 2.936 66.119 63.200 -0.028 0.000 1.133 51 S HN 0.091 nan 8.310 nan 0.000 0.541 52 T N 1.448 116.068 114.554 0.109 0.000 2.912 52 T HA 0.475 4.828 4.350 0.005 0.000 0.299 52 T C -1.859 172.803 174.700 -0.063 0.000 1.052 52 T CA -0.723 61.373 62.100 -0.006 0.000 0.996 52 T CB 1.441 70.240 68.868 -0.115 0.000 1.070 52 T HN 0.631 nan 8.240 nan 0.000 0.465 53 D N 1.866 122.199 120.400 -0.111 0.000 2.225 53 D HA 0.358 5.002 4.640 0.005 0.000 0.248 53 D C -0.828 175.389 176.300 -0.138 0.000 1.096 53 D CA 0.043 54.062 54.000 0.030 0.000 0.863 53 D CB 0.992 41.855 40.800 0.104 0.000 1.156 53 D HN 0.422 nan 8.370 nan 0.000 0.450 54 Y N 0.465 120.874 120.300 0.181 0.000 2.393 54 Y HA 0.484 5.038 4.550 0.007 0.000 0.341 54 Y C 1.264 177.247 175.900 0.139 0.000 0.988 54 Y CA -0.260 57.928 58.100 0.147 0.000 1.078 54 Y CB 2.024 40.567 38.460 0.138 0.000 1.203 54 Y HN 0.650 nan 8.280 nan 0.000 0.453 55 G N 2.149 111.092 108.800 0.239 0.000 2.645 55 G HA2 -0.323 3.640 3.960 0.005 0.000 0.239 55 G HA3 -0.323 3.640 3.960 0.005 0.000 0.239 55 G C 0.714 175.641 174.900 0.046 0.000 1.331 55 G CA 0.064 45.244 45.100 0.134 0.000 0.890 55 G HN 0.856 nan 8.290 nan 0.000 0.572 56 I N -0.418 120.093 120.570 -0.099 0.000 2.454 56 I HA 0.039 4.212 4.170 0.005 0.000 0.254 56 I C 2.036 177.968 176.117 -0.308 0.000 1.156 56 I CA 1.735 62.869 61.300 -0.277 0.000 1.433 56 I CB -0.152 37.544 38.000 -0.507 0.000 1.082 56 I HN 0.410 nan 8.210 nan 0.000 0.432 57 F N 0.163 120.144 119.950 0.053 0.000 2.695 57 F HA 0.182 4.713 4.527 0.005 0.000 0.303 57 F C 0.602 176.530 175.800 0.213 0.000 1.091 57 F CA -0.509 57.508 58.000 0.028 0.000 1.300 57 F CB 0.304 39.323 39.000 0.031 0.000 1.071 57 F HN -0.034 nan 8.300 nan 0.000 0.578 58 Q N 1.374 121.378 119.800 0.340 0.000 2.443 58 Q HA -0.206 4.137 4.340 0.005 0.000 0.337 58 Q C -0.319 175.955 176.000 0.457 0.000 1.401 58 Q CA 0.673 56.678 55.803 0.336 0.000 0.943 58 Q CB -1.872 27.032 28.738 0.277 0.000 1.177 58 Q HN 0.525 nan 8.270 nan 0.000 0.394 59 I N 1.139 121.992 120.570 0.472 0.000 2.496 59 I HA 0.056 4.230 4.170 0.005 0.000 0.285 59 I C 1.306 177.696 176.117 0.455 0.000 1.080 59 I CA 0.008 61.568 61.300 0.434 0.000 1.404 59 I CB 0.553 38.772 38.000 0.365 0.000 1.403 59 I HN 0.166 nan 8.210 nan 0.000 0.539 60 N N 3.835 122.827 118.700 0.487 0.000 2.520 60 N HA -0.004 4.739 4.740 0.005 0.000 0.273 60 N C 1.029 176.807 175.510 0.447 0.000 1.155 60 N CA -0.021 53.309 53.050 0.467 0.000 0.967 60 N CB 1.249 40.012 38.487 0.460 0.000 1.092 60 N HN 0.714 nan 8.380 nan 0.000 0.457 61 S N 3.381 119.276 115.700 0.324 0.000 2.481 61 S HA -0.106 4.367 4.470 0.005 0.000 0.231 61 S C 1.742 176.321 174.600 -0.034 0.000 0.996 61 S CA 0.392 58.717 58.200 0.208 0.000 0.942 61 S CB -0.030 63.356 63.200 0.309 0.000 0.768 61 S HN 0.724 nan 8.310 nan 0.000 0.520 62 R N 0.212 120.569 120.500 -0.239 0.000 2.148 62 R HA -0.051 4.293 4.340 0.005 0.000 0.227 62 R C 1.012 176.801 176.300 -0.851 0.000 1.103 62 R CA 1.603 57.305 56.100 -0.663 0.000 0.983 62 R CB -0.134 29.507 30.300 -1.098 0.000 0.874 62 R HN 0.682 nan 8.270 nan 0.000 0.451 63 Y N -4.140 115.978 120.300 -0.304 0.000 2.572 63 Y HA 0.212 4.765 4.550 0.005 0.000 0.274 63 Y C 1.107 176.529 175.900 -0.798 0.000 1.135 63 Y CA -0.767 56.922 58.100 -0.684 0.000 1.230 63 Y CB -0.073 37.711 38.460 -1.126 0.000 1.293 63 Y HN -0.020 nan 8.280 nan 0.000 0.501 64 W N 0.500 121.875 121.300 0.126 0.000 2.735 64 W HA 0.326 4.989 4.660 0.005 0.000 0.264 64 W C 0.486 177.001 176.519 -0.008 0.000 1.233 64 W CA -0.103 57.269 57.345 0.046 0.000 1.408 64 W CB 0.280 29.784 29.460 0.073 0.000 1.038 64 W HN 0.025 nan 8.180 nan 0.000 0.603 65 c N -0.480 118.222 118.600 0.170 0.000 3.080 65 c HA 0.680 5.253 4.570 0.005 0.000 0.307 65 c C -0.594 173.489 174.090 -0.012 0.000 1.311 65 c CA -1.354 55.007 56.329 0.054 0.000 1.533 65 c CB 0.978 43.500 42.510 0.019 0.000 1.970 65 c HN 0.165 nan 8.230 nan 0.000 0.467 66 N N 0.879 119.554 118.700 -0.042 0.000 2.419 66 N HA 0.499 5.242 4.740 0.005 0.000 0.277 66 N C 0.019 175.489 175.510 -0.066 0.000 1.006 66 N CA -0.075 52.951 53.050 -0.041 0.000 0.923 66 N CB 1.071 39.545 38.487 -0.022 0.000 1.140 66 N HN 0.867 nan 8.380 nan 0.000 0.488 67 D N 1.933 122.315 120.400 -0.030 0.000 2.503 67 D HA 0.194 4.838 4.640 0.005 0.000 0.218 67 D C 1.172 177.487 176.300 0.024 0.000 1.183 67 D CA 0.246 54.239 54.000 -0.011 0.000 0.827 67 D CB -0.371 40.470 40.800 0.068 0.000 1.034 67 D HN 0.690 nan 8.370 nan 0.000 0.510 68 G N 2.174 110.981 108.800 0.012 0.000 2.322 68 G HA2 -0.450 3.513 3.960 0.005 0.000 0.264 68 G HA3 -0.450 3.513 3.960 0.005 0.000 0.264 68 G C 0.999 175.912 174.900 0.021 0.000 0.992 68 G CA 1.036 46.144 45.100 0.012 0.000 0.624 68 G HN 0.631 nan 8.290 nan 0.000 0.543 69 K N -0.100 120.324 120.400 0.041 0.000 2.373 69 K HA 0.359 4.682 4.320 0.005 0.000 0.202 69 K C -0.008 176.626 176.600 0.057 0.000 1.025 69 K CA 0.419 56.733 56.287 0.046 0.000 1.115 69 K CB 0.421 32.953 32.500 0.053 0.000 0.858 69 K HN 0.200 nan 8.250 nan 0.000 0.525 70 T N 4.051 118.631 114.554 0.045 0.000 2.733 70 T HA 0.289 4.642 4.350 0.005 0.000 0.294 70 T C -2.605 172.086 174.700 -0.014 0.000 0.956 70 T CA -1.571 60.545 62.100 0.026 0.000 0.987 70 T CB 1.386 70.262 68.868 0.014 0.000 0.920 70 T HN 0.048 nan 8.240 nan 0.000 0.470 71 P HA 0.217 nan 4.420 nan 0.000 0.265 71 P C 1.024 178.290 177.300 -0.057 0.000 1.193 71 P CA 0.344 63.429 63.100 -0.026 0.000 0.765 71 P CB 0.265 31.956 31.700 -0.014 0.000 0.823 72 G N 1.786 110.553 108.800 -0.054 0.000 2.361 72 G HA2 -0.123 3.840 3.960 0.005 0.000 0.294 72 G HA3 -0.123 3.840 3.960 0.005 0.000 0.294 72 G C 0.437 175.267 174.900 -0.116 0.000 1.004 72 G CA 0.208 45.266 45.100 -0.071 0.000 0.870 72 G HN 0.840 nan 8.290 nan 0.000 0.510 73 A N -0.751 121.995 122.820 -0.123 0.000 2.279 73 A HA 0.898 5.221 4.320 0.005 0.000 0.303 73 A C 0.699 178.195 177.584 -0.147 0.000 1.108 73 A CA -0.413 51.516 52.037 -0.180 0.000 0.830 73 A CB 0.924 19.828 19.000 -0.159 0.000 1.106 73 A HN 0.468 nan 8.150 nan 0.000 0.493 74 R N -0.281 120.105 120.500 -0.190 0.000 2.923 74 R HA 0.430 4.773 4.340 0.005 0.000 0.252 74 R C -1.102 175.094 176.300 -0.173 0.000 1.130 74 R CA -0.838 55.166 56.100 -0.160 0.000 1.043 74 R CB 1.193 31.390 30.300 -0.173 0.000 1.205 74 R HN 0.721 nan 8.270 nan 0.000 0.495 75 N N 0.142 118.731 118.700 -0.186 0.000 2.752 75 N HA 0.173 4.916 4.740 0.005 0.000 0.260 75 N C -0.141 175.111 175.510 -0.431 0.000 1.562 75 N CA -0.071 52.855 53.050 -0.206 0.000 0.788 75 N CB 1.139 39.553 38.487 -0.122 0.000 1.192 75 N HN 0.664 nan 8.380 nan 0.000 0.503 76 A N 0.104 122.736 122.820 -0.313 0.000 2.019 76 A HA -0.087 4.236 4.320 0.005 0.000 0.219 76 A C 1.838 179.342 177.584 -0.133 0.000 1.164 76 A CA 1.120 52.997 52.037 -0.268 0.000 0.644 76 A CB -0.425 18.476 19.000 -0.164 0.000 0.805 76 A HN 0.643 nan 8.150 nan 0.000 0.449 77 c N -1.938 116.681 118.600 0.031 0.000 2.618 77 c HA 0.229 4.802 4.570 0.005 0.000 0.264 77 c C 0.641 174.790 174.090 0.098 0.000 1.334 77 c CA 0.056 56.456 56.329 0.117 0.000 1.731 77 c CB -1.892 40.723 42.510 0.175 0.000 1.852 77 c HN 0.794 nan 8.230 nan 0.000 0.566 78 H N -0.571 118.552 119.070 0.087 0.000 2.672 78 H HA -0.135 4.424 4.556 0.005 0.000 0.325 78 H C -0.512 174.839 175.328 0.039 0.000 1.158 78 H CA 0.392 56.470 56.048 0.049 0.000 1.134 78 H CB -1.531 28.255 29.762 0.040 0.000 1.553 78 H HN 0.469 nan 8.280 nan 0.000 0.419 79 L N -0.187 121.090 121.223 0.090 0.000 2.424 79 L HA 0.424 4.767 4.340 0.005 0.000 0.258 79 L C 0.243 177.119 176.870 0.010 0.000 0.995 79 L CA -0.940 53.933 54.840 0.054 0.000 0.821 79 L CB 2.183 44.272 42.059 0.051 0.000 1.383 79 L HN 0.247 nan 8.230 nan 0.000 0.410 80 S N -0.319 115.374 115.700 -0.011 0.000 2.580 80 S HA 0.073 4.546 4.470 0.005 0.000 0.274 80 S C 1.090 175.619 174.600 -0.118 0.000 1.329 80 S CA -0.608 57.560 58.200 -0.054 0.000 1.036 80 S CB 1.028 64.204 63.200 -0.041 0.000 0.919 80 S HN 0.716 nan 8.310 nan 0.000 0.515 81 c N 3.434 121.886 118.600 -0.246 0.000 2.419 81 c HA -0.022 4.552 4.570 0.005 0.000 0.283 81 c C 3.035 176.887 174.090 -0.397 0.000 1.373 81 c CA 1.037 57.051 56.329 -0.526 0.000 1.781 81 c CB -1.922 39.844 42.510 -1.240 0.000 1.886 81 c HN 1.009 nan 8.230 nan 0.000 0.520 82 S N 1.068 116.644 115.700 -0.208 0.000 2.383 82 S HA -0.153 4.320 4.470 0.005 0.000 0.229 82 S C 2.027 176.609 174.600 -0.030 0.000 1.030 82 S CA 1.538 59.693 58.200 -0.076 0.000 1.002 82 S CB -0.255 62.924 63.200 -0.036 0.000 0.829 82 S HN 0.648 nan 8.310 nan 0.000 0.467 83 A N 0.952 123.753 122.820 -0.033 0.000 2.070 83 A HA 0.122 4.445 4.320 0.005 0.000 0.220 83 A C 1.850 179.447 177.584 0.022 0.000 1.159 83 A CA 1.040 53.078 52.037 0.001 0.000 0.656 83 A CB -0.550 18.454 19.000 0.007 0.000 0.800 83 A HN 0.616 nan 8.150 nan 0.000 0.453 84 L N -0.939 120.298 121.223 0.023 0.000 2.612 84 L HA 0.186 4.529 4.340 0.005 0.000 0.230 84 L C 0.764 177.701 176.870 0.112 0.000 1.140 84 L CA 0.069 54.958 54.840 0.082 0.000 0.896 84 L CB -0.092 42.046 42.059 0.131 0.000 1.065 84 L HN 0.316 nan 8.230 nan 0.000 0.447 85 L N -0.986 120.291 121.223 0.089 0.000 3.069 85 L HA 0.239 4.582 4.340 0.005 0.000 0.271 85 L C 0.419 177.328 176.870 0.065 0.000 1.201 85 L CA -0.139 54.762 54.840 0.102 0.000 1.015 85 L CB 0.316 42.453 42.059 0.130 0.000 1.371 85 L HN 0.259 nan 8.230 nan 0.000 0.574 86 Q N 0.098 119.928 119.800 0.051 0.000 2.312 86 Q HA 0.062 4.405 4.340 0.005 0.000 0.236 86 Q C 0.130 176.158 176.000 0.047 0.000 0.965 86 Q CA -0.500 55.327 55.803 0.039 0.000 0.894 86 Q CB 1.490 30.246 28.738 0.031 0.000 1.225 86 Q HN 0.012 nan 8.270 nan 0.000 0.478 87 D N 0.360 120.778 120.400 0.029 0.000 2.144 87 D HA -0.113 4.530 4.640 0.005 0.000 0.200 87 D C 0.226 176.570 176.300 0.073 0.000 0.978 87 D CA 0.974 54.986 54.000 0.020 0.000 0.833 87 D CB 0.052 40.828 40.800 -0.040 0.000 0.961 87 D HN 0.376 nan 8.370 nan 0.000 0.470 88 N N 1.281 120.013 118.700 0.053 0.000 2.420 88 N HA 0.001 4.744 4.740 0.005 0.000 0.262 88 N C 0.889 176.438 175.510 0.065 0.000 1.144 88 N CA -0.068 53.023 53.050 0.068 0.000 0.952 88 N CB 0.713 39.220 38.487 0.033 0.000 1.081 88 N HN 0.150 nan 8.380 nan 0.000 0.480 89 I N 1.446 122.060 120.570 0.073 0.000 3.749 89 I HA 0.173 4.346 4.170 0.005 0.000 0.314 89 I C 1.527 177.632 176.117 -0.020 0.000 1.267 89 I CA -0.285 61.015 61.300 -0.000 0.000 1.169 89 I CB -0.028 37.909 38.000 -0.106 0.000 1.009 89 I HN 0.325 nan 8.210 nan 0.000 0.444 90 A N 2.020 124.834 122.820 -0.009 0.000 1.883 90 A HA -0.228 4.095 4.320 0.005 0.000 0.217 90 A C 1.936 179.508 177.584 -0.021 0.000 1.186 90 A CA 2.313 54.335 52.037 -0.025 0.000 0.624 90 A CB -0.616 18.375 19.000 -0.015 0.000 0.822 90 A HN 0.490 nan 8.150 nan 0.000 0.444 91 D N -0.173 120.228 120.400 0.002 0.000 2.117 91 D HA -0.028 4.615 4.640 0.005 0.000 0.197 91 D C 2.244 178.564 176.300 0.032 0.000 0.987 91 D CA 1.498 55.506 54.000 0.014 0.000 0.829 91 D CB -0.458 40.357 40.800 0.024 0.000 0.961 91 D HN 0.430 nan 8.370 nan 0.000 0.460 92 A N 0.581 123.431 122.820 0.051 0.000 1.933 92 A HA -0.119 4.204 4.320 0.005 0.000 0.218 92 A C 2.521 180.198 177.584 0.156 0.000 1.175 92 A CA 1.033 53.145 52.037 0.124 0.000 0.628 92 A CB -0.672 18.381 19.000 0.090 0.000 0.814 92 A HN 0.143 nan 8.150 nan 0.000 0.444 93 V N -0.248 119.702 119.914 0.060 0.000 2.358 93 V HA -0.218 3.905 4.120 0.005 0.000 0.246 93 V C 3.038 179.011 176.094 -0.202 0.000 1.047 93 V CA 1.813 64.058 62.300 -0.090 0.000 1.035 93 V CB -1.036 30.691 31.823 -0.160 0.000 0.658 93 V HN 0.613 nan 8.190 nan 0.000 0.452 94 A N -1.306 121.442 122.820 -0.121 0.000 1.933 94 A HA -0.288 4.035 4.320 0.005 0.000 0.218 94 A C 2.401 179.932 177.584 -0.088 0.000 1.175 94 A CA 2.107 54.074 52.037 -0.117 0.000 0.628 94 A CB -1.112 17.859 19.000 -0.048 0.000 0.814 94 A HN 0.606 nan 8.150 nan 0.000 0.444 95 c N -0.928 117.653 118.600 -0.032 0.000 2.466 95 c HA 0.211 4.785 4.570 0.005 0.000 0.278 95 c C 3.167 177.202 174.090 -0.091 0.000 1.288 95 c CA 0.970 57.296 56.329 -0.005 0.000 1.722 95 c CB -1.263 41.290 42.510 0.071 0.000 2.017 95 c HN 0.672 nan 8.230 nan 0.000 0.488 96 A N 0.333 123.090 122.820 -0.105 0.000 1.933 96 A HA -0.183 4.140 4.320 0.005 0.000 0.218 96 A C 2.194 179.717 177.584 -0.101 0.000 1.175 96 A CA 1.825 53.787 52.037 -0.126 0.000 0.628 96 A CB -0.547 18.097 19.000 -0.594 0.000 0.814 96 A HN 0.761 nan 8.150 nan 0.000 0.444 97 K N -0.958 119.276 120.400 -0.276 0.000 2.057 97 K HA -0.149 4.174 4.320 0.005 0.000 0.206 97 K C 2.318 178.918 176.600 0.001 0.000 1.050 97 K CA 1.416 57.522 56.287 -0.300 0.000 0.935 97 K CB -0.129 31.890 32.500 -0.801 0.000 0.715 97 K HN 0.338 nan 8.250 nan 0.000 0.439 98 R N 1.411 121.884 120.500 -0.045 0.000 2.081 98 R HA -0.108 4.235 4.340 0.005 0.000 0.235 98 R C 1.858 178.126 176.300 -0.053 0.000 1.131 98 R CA 1.432 57.551 56.100 0.031 0.000 0.960 98 R CB -0.836 29.511 30.300 0.080 0.000 0.856 98 R HN -0.033 nan 8.270 nan 0.000 0.436 99 V N 0.744 120.439 119.914 -0.366 0.000 2.287 99 V HA -0.252 3.871 4.120 0.005 0.000 0.248 99 V C 2.281 178.198 176.094 -0.296 0.000 1.053 99 V CA 1.963 63.786 62.300 -0.796 0.000 1.027 99 V CB -0.757 30.366 31.823 -1.167 0.000 0.646 99 V HN 0.469 nan 8.190 nan 0.000 0.447 100 V N -1.500 118.380 119.914 -0.056 0.000 3.305 100 V HA -0.028 4.095 4.120 0.005 0.000 0.269 100 V C 2.127 178.265 176.094 0.075 0.000 1.157 100 V CA 1.269 63.598 62.300 0.048 0.000 1.157 100 V CB -1.044 30.900 31.823 0.202 0.000 0.772 100 V HN 0.427 nan 8.190 nan 0.000 0.498 101 R N 0.381 120.944 120.500 0.106 0.000 2.276 101 R HA 0.092 4.435 4.340 0.005 0.000 0.203 101 R C 0.159 176.493 176.300 0.057 0.000 1.017 101 R CA 0.387 56.544 56.100 0.096 0.000 1.010 101 R CB -0.110 30.271 30.300 0.136 0.000 0.900 101 R HN 0.545 nan 8.270 nan 0.000 0.469 102 D N 0.220 120.652 120.400 0.053 0.000 2.354 102 D HA 0.052 4.695 4.640 0.005 0.000 0.247 102 D C -1.224 175.077 176.300 0.000 0.000 1.138 102 D CA -1.931 52.098 54.000 0.048 0.000 0.958 102 D CB 0.640 41.498 40.800 0.098 0.000 1.144 102 D HN -0.142 nan 8.370 nan 0.000 0.458 103 P HA -0.233 nan 4.420 nan 0.000 0.216 103 P C 0.948 178.223 177.300 -0.042 0.000 1.154 103 P CA 1.494 64.580 63.100 -0.023 0.000 0.865 103 P CB 0.325 32.015 31.700 -0.017 0.000 0.789 104 Q N -0.695 119.074 119.800 -0.052 0.000 2.226 104 Q HA 0.008 4.351 4.340 0.005 0.000 0.204 104 Q C 1.514 177.443 176.000 -0.119 0.000 0.975 104 Q CA 0.873 56.631 55.803 -0.075 0.000 0.866 104 Q CB -0.537 28.150 28.738 -0.084 0.000 0.915 104 Q HN 0.326 nan 8.270 nan 0.000 0.440 105 G N 1.192 109.919 108.800 -0.120 0.000 2.566 105 G HA2 -0.382 3.581 3.960 0.005 0.000 0.280 105 G HA3 -0.382 3.581 3.960 0.005 0.000 0.280 105 G C 0.521 175.285 174.900 -0.227 0.000 1.225 105 G CA 0.173 45.178 45.100 -0.158 0.000 0.966 105 G HN 0.366 nan 8.290 nan 0.000 0.560 106 I N 1.528 121.855 120.570 -0.406 0.000 2.530 106 I HA -0.047 4.126 4.170 0.005 0.000 0.257 106 I C 2.620 178.463 176.117 -0.457 0.000 1.179 106 I CA 1.994 62.928 61.300 -0.611 0.000 1.440 106 I CB -0.195 36.997 38.000 -1.346 0.000 1.087 106 I HN 0.486 nan 8.210 nan 0.000 0.440 107 R N 0.150 120.446 120.500 -0.339 0.000 2.328 107 R HA -0.001 4.342 4.340 0.005 0.000 0.207 107 R C 2.242 178.540 176.300 -0.003 0.000 1.056 107 R CA 0.750 56.819 56.100 -0.052 0.000 1.016 107 R CB -0.403 29.893 30.300 -0.007 0.000 0.872 107 R HN 0.458 nan 8.270 nan 0.000 0.471 108 A N 0.686 123.430 122.820 -0.125 0.000 1.978 108 A HA -0.134 4.189 4.320 0.005 0.000 0.220 108 A C 0.374 177.823 177.584 -0.224 0.000 1.170 108 A CA 0.677 52.547 52.037 -0.278 0.000 0.636 108 A CB -0.190 18.436 19.000 -0.624 0.000 0.810 108 A HN 0.296 nan 8.150 nan 0.000 0.448 109 W N 0.063 121.355 121.300 -0.014 0.000 2.332 109 W HA 0.373 5.035 4.660 0.005 0.000 0.306 109 W C 0.630 177.226 176.519 0.128 0.000 1.149 109 W CA -0.748 56.638 57.345 0.068 0.000 1.271 109 W CB 1.083 30.597 29.460 0.090 0.000 1.243 109 W HN -0.023 nan 8.180 nan 0.000 0.459 110 V N 3.779 123.859 119.914 0.277 0.000 2.594 110 V HA -0.302 3.822 4.120 0.005 0.000 0.253 110 V C 2.232 178.439 176.094 0.187 0.000 1.069 110 V CA 2.380 64.798 62.300 0.197 0.000 1.082 110 V CB -0.853 31.040 31.823 0.117 0.000 0.680 110 V HN 0.717 nan 8.190 nan 0.000 0.469 111 A N -1.007 121.952 122.820 0.233 0.000 1.969 111 A HA -0.259 4.065 4.320 0.005 0.000 0.218 111 A C 1.919 179.574 177.584 0.119 0.000 1.169 111 A CA 1.669 53.794 52.037 0.146 0.000 0.635 111 A CB -0.760 18.360 19.000 0.200 0.000 0.810 111 A HN 0.738 nan 8.150 nan 0.000 0.445 112 W N 0.859 122.199 121.300 0.068 0.000 2.355 112 W HA -0.167 4.496 4.660 0.005 0.000 0.309 112 W C 2.357 178.864 176.519 -0.021 0.000 1.206 112 W CA 1.961 59.312 57.345 0.009 0.000 1.284 112 W CB -0.145 29.329 29.460 0.023 0.000 1.145 112 W HN 0.243 nan 8.180 nan 0.000 0.502 113 R N -0.039 120.584 120.500 0.205 0.000 2.083 113 R HA -0.198 4.145 4.340 0.005 0.000 0.237 113 R C 1.845 178.033 176.300 -0.187 0.000 1.137 113 R CA 1.812 57.911 56.100 -0.002 0.000 0.951 113 R CB -0.898 29.480 30.300 0.131 0.000 0.851 113 R HN 0.262 nan 8.270 nan 0.000 0.434 114 N N 0.480 119.095 118.700 -0.141 0.000 2.216 114 N HA -0.106 4.637 4.740 0.005 0.000 0.183 114 N C 1.327 176.644 175.510 -0.321 0.000 1.017 114 N CA 1.221 54.152 53.050 -0.198 0.000 0.861 114 N CB -0.039 38.350 38.487 -0.164 0.000 0.986 114 N HN 0.293 nan 8.380 nan 0.000 0.428 115 R N -1.181 119.069 120.500 -0.417 0.000 2.476 115 R HA 0.349 4.692 4.340 0.005 0.000 0.276 115 R C 0.626 176.672 176.300 -0.424 0.000 0.941 115 R CA 0.030 55.792 56.100 -0.564 0.000 1.088 115 R CB 0.495 30.120 30.300 -1.125 0.000 1.216 115 R HN 0.201 nan 8.270 nan 0.000 0.533 116 c N -0.373 117.897 118.600 -0.551 0.000 2.854 116 c HA 0.110 4.683 4.570 0.005 0.000 0.524 116 c C 1.055 174.633 174.090 -0.854 0.000 1.332 116 c CA -0.335 55.612 56.329 -0.636 0.000 2.553 116 c CB 0.055 42.057 42.510 -0.846 0.000 3.360 116 c HN 0.395 nan 8.230 nan 0.000 0.541 117 Q N 2.237 121.241 119.800 -1.327 0.000 2.283 117 Q HA 0.002 4.345 4.340 0.005 0.000 0.301 117 Q C -0.012 175.719 176.000 -0.449 0.000 1.063 117 Q CA 1.013 56.165 55.803 -1.086 0.000 0.952 117 Q CB -0.170 28.033 28.738 -0.892 0.000 1.166 117 Q HN 0.661 nan 8.270 nan 0.000 0.381 118 N N 1.922 120.470 118.700 -0.254 0.000 2.714 118 N HA -0.238 4.505 4.740 0.005 0.000 0.250 118 N C -1.070 174.371 175.510 -0.115 0.000 1.117 118 N CA 0.554 53.528 53.050 -0.128 0.000 0.719 118 N CB -0.399 38.025 38.487 -0.104 0.000 1.081 118 N HN 0.561 nan 8.380 nan 0.000 0.557 119 R N 0.251 120.676 120.500 -0.126 0.000 2.873 119 R HA 0.272 4.615 4.340 0.005 0.000 0.264 119 R C -0.742 175.552 176.300 -0.011 0.000 1.026 119 R CA -0.871 55.186 56.100 -0.071 0.000 1.002 119 R CB 0.940 31.189 30.300 -0.084 0.000 1.174 119 R HN -0.028 nan 8.270 nan 0.000 0.488 120 D N 2.052 122.458 120.400 0.009 0.000 2.359 120 D HA 0.057 4.700 4.640 0.005 0.000 0.250 120 D C 0.665 177.007 176.300 0.070 0.000 1.264 120 D CA -0.119 53.898 54.000 0.028 0.000 0.911 120 D CB 1.024 41.830 40.800 0.009 0.000 1.056 120 D HN 0.381 nan 8.370 nan 0.000 0.499 121 V N 1.905 121.894 119.914 0.124 0.000 3.376 121 V HA 0.246 4.369 4.120 0.005 0.000 0.313 121 V C 1.832 178.064 176.094 0.230 0.000 1.393 121 V CA -0.215 62.248 62.300 0.272 0.000 1.125 121 V CB -0.346 31.688 31.823 0.352 0.000 1.037 121 V HN 0.290 nan 8.190 nan 0.000 0.440 122 R N 1.891 122.453 120.500 0.103 0.000 2.105 122 R HA -0.214 4.129 4.340 0.005 0.000 0.239 122 R C 2.364 178.685 176.300 0.036 0.000 1.135 122 R CA 2.142 58.287 56.100 0.075 0.000 0.967 122 R CB -0.412 29.912 30.300 0.040 0.000 0.861 122 R HN 0.871 nan 8.270 nan 0.000 0.442 123 Q N -0.302 119.462 119.800 -0.060 0.000 2.308 123 Q HA -0.211 4.132 4.340 0.005 0.000 0.209 123 Q C 1.074 176.970 176.000 -0.173 0.000 0.985 123 Q CA 1.669 57.380 55.803 -0.154 0.000 0.881 123 Q CB -0.441 28.141 28.738 -0.261 0.000 0.917 123 Q HN 0.415 nan 8.270 nan 0.000 0.443 124 Y N 0.869 121.213 120.300 0.073 0.000 2.373 124 Y HA -0.051 4.502 4.550 0.004 0.000 0.293 124 Y C 2.153 178.088 175.900 0.058 0.000 1.129 124 Y CA 1.087 59.239 58.100 0.087 0.000 1.226 124 Y CB 0.336 38.869 38.460 0.122 0.000 1.000 124 Y HN 0.257 nan 8.280 nan 0.000 0.549 125 V N -3.452 116.563 119.914 0.169 0.000 3.528 125 V HA 0.223 4.346 4.120 0.005 0.000 0.294 125 V C 0.257 176.387 176.094 0.060 0.000 1.404 125 V CA -0.369 61.995 62.300 0.107 0.000 1.065 125 V CB -0.177 31.712 31.823 0.110 0.000 0.904 125 V HN -0.054 nan 8.190 nan 0.000 0.435 126 Q N 1.906 121.730 119.800 0.041 0.000 2.311 126 Q HA 0.415 4.758 4.340 0.005 0.000 0.272 126 Q C 1.418 177.428 176.000 0.017 0.000 1.012 126 Q CA 1.256 57.072 55.803 0.022 0.000 0.891 126 Q CB 0.640 29.381 28.738 0.005 0.000 1.201 126 Q HN 0.959 nan 8.270 nan 0.000 0.391 127 G N 1.757 110.567 108.800 0.016 0.000 2.179 127 G HA2 -0.323 3.640 3.960 0.005 0.000 0.260 127 G HA3 -0.323 3.640 3.960 0.005 0.000 0.260 127 G C 0.743 175.650 174.900 0.013 0.000 0.977 127 G CA 0.238 45.346 45.100 0.012 0.000 0.641 127 G HN 0.661 nan 8.290 nan 0.000 0.533 128 c N 0.791 119.402 118.600 0.017 0.000 2.618 128 c HA 0.537 5.110 4.570 0.005 0.000 0.264 128 c C 2.290 176.388 174.090 0.014 0.000 1.334 128 c CA 0.489 56.827 56.329 0.014 0.000 1.731 128 c CB -0.986 41.533 42.510 0.015 0.000 1.852 128 c HN 2.090 nan 8.230 nan 0.000 0.566 129 G N 1.304 110.114 108.800 0.016 0.000 2.198 129 G HA2 -0.141 3.822 3.960 0.005 0.000 0.257 129 G HA3 -0.141 3.822 3.960 0.005 0.000 0.257 129 G C -0.024 174.887 174.900 0.018 0.000 1.042 129 G CA 0.600 45.709 45.100 0.015 0.000 0.791 129 G HN 0.959 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.317 62.300 0.029 0.000 1.235 130 V CB 0.000 31.843 31.823 0.033 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556