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 1yap_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQVN 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 0.000 176.571 176.600 -0.049 0.000 0.988 1 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 1 K CB 0.000 32.351 32.500 -0.248 0.000 1.064 2 V N 6.348 126.227 119.914 -0.058 0.000 2.311 2 V HA 0.559 nan 4.120 nan 0.000 0.275 2 V C -0.378 175.730 176.094 0.024 0.000 1.022 2 V CA -1.348 60.980 62.300 0.048 0.000 0.830 2 V CB -0.192 31.656 31.823 0.042 0.000 1.012 2 V HN 0.319 8.452 8.190 -0.094 0.000 0.452 3 F N 7.854 127.811 119.950 0.013 0.000 2.496 3 F HA -0.061 nan 4.527 nan 0.000 0.344 3 F C 0.437 176.206 175.800 -0.050 0.000 1.155 3 F CA 0.766 58.737 58.000 -0.048 0.000 1.302 3 F CB 1.224 40.148 39.000 -0.126 0.000 1.159 3 F HN 0.562 9.158 8.300 0.493 0.000 0.595 4 E N 0.978 121.242 120.200 0.106 0.000 2.318 4 E HA 0.142 nan 4.350 nan 0.000 0.265 4 E C -0.138 176.408 176.600 -0.090 0.000 1.069 4 E CA -0.830 55.590 56.400 0.034 0.000 0.893 4 E CB 1.018 30.726 29.700 0.014 0.000 1.076 4 E HN -0.067 8.599 8.360 0.101 -0.244 0.414 5 R N 2.535 122.956 120.500 -0.132 0.000 2.097 5 R HA -0.325 nan 4.340 nan 0.000 0.236 5 R C 2.260 178.447 176.300 -0.189 0.000 1.135 5 R CA 3.998 59.929 56.100 -0.282 0.000 0.934 5 R CB -0.139 30.133 30.300 -0.047 0.000 0.846 5 R HN 0.588 8.851 8.270 -0.012 0.000 0.431 6 c N -3.012 115.543 118.600 -0.074 0.000 2.435 6 c HA -0.165 nan 4.570 nan 0.000 0.279 6 c C 2.121 176.192 174.090 -0.032 0.000 1.321 6 c CA 2.673 58.977 56.329 -0.042 0.000 1.752 6 c CB -1.518 40.984 42.510 -0.014 0.000 1.959 6 c HN 0.453 8.657 8.230 -0.045 0.000 0.500 7 E N 0.805 121.001 120.200 -0.007 0.000 2.058 7 E HA -0.318 nan 4.350 nan 0.000 0.194 7 E C 1.826 178.461 176.600 0.059 0.000 0.997 7 E CA 3.004 59.439 56.400 0.058 0.000 0.801 7 E CB -0.360 29.409 29.700 0.115 0.000 0.746 7 E HN -0.512 7.841 8.360 -0.012 0.000 0.450 8 L N -0.654 120.550 121.223 -0.031 0.000 2.046 8 L HA -0.329 nan 4.340 nan 0.000 0.208 8 L C 1.571 178.304 176.870 -0.228 0.000 1.077 8 L CA 3.065 57.719 54.840 -0.310 0.000 0.747 8 L CB -0.558 41.147 42.059 -0.589 0.000 0.896 8 L HN -0.314 7.888 8.230 -0.048 0.000 0.432 9 A N -1.109 121.619 122.820 -0.154 0.000 1.908 9 A HA -0.402 nan 4.320 nan 0.000 0.218 9 A C 2.270 179.823 177.584 -0.050 0.000 1.181 9 A CA 3.319 55.310 52.037 -0.077 0.000 0.627 9 A CB -0.857 18.124 19.000 -0.032 0.000 0.818 9 A HN -0.046 7.939 8.150 -0.163 0.067 0.445 10 R N -3.312 117.166 120.500 -0.038 0.000 2.092 10 R HA -0.304 nan 4.340 nan 0.000 0.231 10 R C 2.515 178.797 176.300 -0.029 0.000 1.119 10 R CA 3.687 59.775 56.100 -0.020 0.000 0.970 10 R CB -0.099 30.199 30.300 -0.004 0.000 0.864 10 R HN -0.113 8.135 8.270 -0.037 0.000 0.440 11 T N 3.647 118.175 114.554 -0.043 0.000 2.737 11 T HA -0.195 nan 4.350 nan 0.000 0.265 11 T C 2.239 176.882 174.700 -0.096 0.000 1.038 11 T CA 4.961 67.030 62.100 -0.052 0.000 1.144 11 T CB -0.591 68.249 68.868 -0.046 0.000 0.866 11 T HN -0.275 7.857 8.240 -0.047 0.080 0.434 12 L N 0.317 121.459 121.223 -0.136 0.000 2.083 12 L HA -0.441 nan 4.340 nan 0.000 0.209 12 L C 1.469 178.272 176.870 -0.111 0.000 1.083 12 L CA 3.253 58.003 54.840 -0.151 0.000 0.752 12 L CB -0.642 41.328 42.059 -0.147 0.000 0.899 12 L HN 0.328 8.467 8.230 -0.152 0.000 0.433 13 K N -0.613 119.750 120.400 -0.060 0.000 2.026 13 K HA -0.338 nan 4.320 nan 0.000 0.208 13 K C 2.758 179.339 176.600 -0.032 0.000 1.048 13 K CA 3.441 59.711 56.287 -0.028 0.000 0.929 13 K CB -0.154 32.343 32.500 -0.005 0.000 0.713 13 K HN -0.273 7.944 8.250 -0.055 0.000 0.439 14 R N -1.262 119.217 120.500 -0.035 0.000 2.189 14 R HA -0.157 nan 4.340 nan 0.000 0.223 14 R C 1.532 177.806 176.300 -0.043 0.000 1.092 14 R CA 2.455 58.538 56.100 -0.028 0.000 0.989 14 R CB -0.532 29.757 30.300 -0.018 0.000 0.876 14 R HN -0.382 7.866 8.270 -0.036 0.000 0.457 15 L N -2.607 118.572 121.223 -0.073 0.000 2.591 15 L HA 0.191 nan 4.340 nan 0.000 0.228 15 L C -0.413 176.383 176.870 -0.123 0.000 1.133 15 L CA -0.359 54.420 54.840 -0.101 0.000 0.880 15 L CB -0.412 41.568 42.059 -0.131 0.000 1.033 15 L HN -0.529 7.520 8.230 -0.081 0.132 0.450 16 G N -1.546 107.204 108.800 -0.084 0.000 2.182 16 G HA2 -0.413 nan 3.960 nan 0.000 0.248 16 G HA3 -0.413 nan 3.960 nan 0.000 0.248 16 G C 0.149 175.015 174.900 -0.057 0.000 1.042 16 G CA 0.757 45.829 45.100 -0.046 0.000 0.775 16 G HN -0.204 7.841 8.290 -0.065 0.206 0.501 17 M N -2.471 117.050 119.600 -0.133 0.000 2.514 17 M HA -0.090 nan 4.480 nan 0.000 0.258 17 M C 0.106 176.481 176.300 0.124 0.000 1.119 17 M CA 0.282 55.462 55.300 -0.200 0.000 1.111 17 M CB 0.058 32.301 32.600 -0.594 0.000 1.390 17 M HN -0.566 7.642 8.290 -0.137 0.000 0.475 18 D N -0.567 119.903 120.400 0.117 0.000 2.349 18 D HA -0.170 nan 4.640 nan 0.000 0.266 18 D C 1.306 177.714 176.300 0.180 0.000 1.293 18 D CA 1.585 55.687 54.000 0.170 0.000 0.926 18 D CB -0.612 40.249 40.800 0.103 0.000 1.090 18 D HN -0.388 8.012 8.370 0.050 0.000 0.502 19 G N 5.357 114.287 108.800 0.216 0.000 2.143 19 G HA2 -0.411 nan 3.960 nan 0.000 0.249 19 G HA3 -0.411 nan 3.960 nan 0.000 0.249 19 G C -0.605 174.388 174.900 0.156 0.000 0.981 19 G CA 0.024 45.209 45.100 0.141 0.000 0.665 19 G HN 0.464 8.920 8.290 0.276 0.000 0.528 20 Y N 3.252 123.661 120.300 0.183 0.000 2.650 20 Y HA -0.306 nan 4.550 nan 0.000 0.331 20 Y C 0.028 176.009 175.900 0.134 0.000 1.165 20 Y CA 0.832 59.027 58.100 0.158 0.000 1.473 20 Y CB 0.170 38.738 38.460 0.180 0.000 1.224 20 Y HN -0.420 8.009 8.280 0.486 0.142 0.533 21 R N 6.038 126.242 120.500 -0.494 0.000 3.516 21 R HA -0.460 nan 4.340 nan 0.000 0.271 21 R C -0.125 176.085 176.300 -0.149 0.000 1.098 21 R CA 0.529 56.432 56.100 -0.328 0.000 0.732 21 R CB -3.094 27.030 30.300 -0.293 0.000 1.152 21 R HN 0.852 8.711 8.270 -0.686 0.000 0.455 22 G N -5.410 103.330 108.800 -0.099 0.000 2.148 22 G HA2 -0.368 nan 3.960 nan 0.000 0.254 22 G HA3 -0.368 nan 3.960 nan 0.000 0.254 22 G C -0.653 174.204 174.900 -0.073 0.000 0.981 22 G CA 0.093 45.152 45.100 -0.068 0.000 0.670 22 G HN -0.059 8.152 8.290 -0.096 0.020 0.528 23 I N 2.401 122.932 120.570 -0.066 0.000 2.312 23 I HA 0.094 nan 4.170 nan 0.000 0.290 23 I C -0.699 175.397 176.117 -0.035 0.000 1.008 23 I CA -1.260 59.928 61.300 -0.188 0.000 1.226 23 I CB 0.635 38.323 38.000 -0.519 0.000 1.371 23 I HN -0.439 7.599 8.210 0.004 0.175 0.468 24 S N 6.708 122.389 115.700 -0.031 0.000 2.584 24 S HA 0.101 nan 4.470 nan 0.000 0.270 24 S C 1.092 175.786 174.600 0.156 0.000 1.346 24 S CA -0.252 57.994 58.200 0.075 0.000 1.018 24 S CB 1.181 64.422 63.200 0.068 0.000 0.899 24 S HN 0.210 8.481 8.310 -0.065 0.000 0.542 25 L N 2.522 123.878 121.223 0.221 0.000 2.042 25 L HA -0.362 nan 4.340 nan 0.000 0.210 25 L C 1.081 178.088 176.870 0.229 0.000 1.076 25 L CA 3.286 58.291 54.840 0.275 0.000 0.749 25 L CB -0.402 41.758 42.059 0.168 0.000 0.893 25 L HN 0.129 8.690 8.230 0.172 -0.227 0.432 26 A N -3.090 119.832 122.820 0.170 0.000 2.019 26 A HA -0.378 nan 4.320 nan 0.000 0.219 26 A C 2.209 179.870 177.584 0.130 0.000 1.164 26 A CA 2.923 55.066 52.037 0.178 0.000 0.644 26 A CB -1.202 17.914 19.000 0.193 0.000 0.805 26 A HN 0.361 8.602 8.150 0.150 0.000 0.449 27 N N -1.150 117.609 118.700 0.097 0.000 2.171 27 N HA -0.217 nan 4.740 nan 0.000 0.184 27 N C 2.030 177.544 175.510 0.006 0.000 1.021 27 N CA 3.460 56.554 53.050 0.073 0.000 0.854 27 N CB -0.019 38.461 38.487 -0.012 0.000 0.994 27 N HN -0.692 7.605 8.380 0.087 0.136 0.426 28 W N 0.484 121.782 121.300 -0.004 0.000 2.388 28 W HA -0.258 nan 4.660 nan 0.000 0.294 28 W C 2.305 178.841 176.519 0.030 0.000 1.212 28 W CA 2.678 59.994 57.345 -0.047 0.000 1.271 28 W CB 0.001 29.424 29.460 -0.060 0.000 1.126 28 W HN -0.501 7.678 8.180 0.131 0.079 0.535 29 M N -1.283 118.457 119.600 0.233 0.000 2.132 29 M HA -0.321 nan 4.480 nan 0.000 0.263 29 M C 2.333 178.590 176.300 -0.071 0.000 1.065 29 M CA 2.363 57.743 55.300 0.134 0.000 1.122 29 M CB -1.090 31.597 32.600 0.145 0.000 1.365 29 M HN 0.002 8.346 8.290 0.234 0.087 0.411 30 c N 0.301 118.673 118.600 -0.381 0.000 2.429 30 c HA -0.273 nan 4.570 nan 0.000 0.277 30 c C 1.911 175.968 174.090 -0.054 0.000 1.262 30 c CA 4.097 60.025 56.329 -0.668 0.000 1.733 30 c CB -1.834 40.372 42.510 -0.507 0.000 2.010 30 c HN -0.142 7.942 8.230 -0.242 0.000 0.483 31 L N 0.856 122.130 121.223 0.085 0.000 1.994 31 L HA -0.343 nan 4.340 nan 0.000 0.208 31 L C 1.464 178.390 176.870 0.094 0.000 1.071 31 L CA 3.348 58.257 54.840 0.116 0.000 0.745 31 L CB -0.399 41.633 42.059 -0.044 0.000 0.892 31 L HN -0.067 8.214 8.230 0.085 0.000 0.431 32 A N -2.281 120.630 122.820 0.151 0.000 1.933 32 A HA -0.414 nan 4.320 nan 0.000 0.218 32 A C 1.873 179.387 177.584 -0.117 0.000 1.175 32 A CA 3.249 55.316 52.037 0.050 0.000 0.628 32 A CB -1.025 18.007 19.000 0.054 0.000 0.814 32 A HN -0.142 8.151 8.150 0.238 0.000 0.444 33 K N -0.570 119.690 120.400 -0.235 0.000 2.009 33 K HA -0.280 nan 4.320 nan 0.000 0.210 33 K C 2.510 178.704 176.600 -0.678 0.000 1.049 33 K CA 2.485 58.310 56.287 -0.771 0.000 0.929 33 K CB -0.318 31.782 32.500 -0.667 0.000 0.714 33 K HN -0.189 8.017 8.250 -0.050 0.014 0.440 34 W N -2.492 118.726 121.300 -0.137 0.000 2.518 34 W HA -0.140 nan 4.660 nan 0.000 0.273 34 W C 2.167 178.660 176.519 -0.044 0.000 1.247 34 W CA 2.044 59.345 57.345 -0.074 0.000 1.288 34 W CB 0.124 29.559 29.460 -0.042 0.000 1.107 34 W HN -0.416 7.670 8.180 -0.157 0.000 0.586 35 E N -1.049 119.224 120.200 0.121 0.000 2.051 35 E HA -0.124 nan 4.350 nan 0.000 0.189 35 E C 1.480 178.108 176.600 0.046 0.000 0.979 35 E CA 2.214 58.680 56.400 0.109 0.000 0.803 35 E CB 0.191 29.950 29.700 0.098 0.000 0.761 35 E HN -0.279 8.126 8.360 0.075 0.000 0.451 36 S N -5.710 109.966 115.700 -0.041 0.000 2.728 36 S HA 0.133 nan 4.470 nan 0.000 0.257 36 S C 0.624 175.148 174.600 -0.125 0.000 1.060 36 S CA 0.250 58.419 58.200 -0.052 0.000 1.126 36 S CB 2.841 66.020 63.200 -0.035 0.000 1.099 36 S HN -0.297 7.959 8.310 -0.089 0.000 0.617 37 G N 2.826 111.454 108.800 -0.286 0.000 2.225 37 G HA2 -0.350 nan 3.960 nan 0.000 0.264 37 G HA3 -0.350 nan 3.960 nan 0.000 0.264 37 G C -0.704 174.011 174.900 -0.309 0.000 1.060 37 G CA 0.604 45.438 45.100 -0.444 0.000 0.833 37 G HN -0.468 7.536 8.290 -0.322 0.092 0.498 38 Y N -7.215 113.035 120.300 -0.084 0.000 4.177 38 Y HA -0.528 nan 4.550 nan 0.000 0.227 38 Y C -1.780 174.145 175.900 0.042 0.000 1.154 38 Y CA 0.559 58.630 58.100 -0.048 0.000 1.887 38 Y CB -2.962 35.506 38.460 0.013 0.000 1.594 38 Y HN -0.409 7.703 8.280 -0.256 0.015 0.668 39 N N -0.248 118.514 118.700 0.103 0.000 2.444 39 N HA 0.344 nan 4.740 nan 0.000 0.262 39 N C 1.210 176.762 175.510 0.071 0.000 0.974 39 N CA -1.415 51.689 53.050 0.090 0.000 0.933 39 N CB 1.771 40.282 38.487 0.041 0.000 1.137 39 N HN -0.853 7.426 8.380 0.025 0.116 0.498 40 T N 2.957 117.575 114.554 0.106 0.000 3.035 40 T HA -0.031 nan 4.350 nan 0.000 0.268 40 T C 0.929 175.675 174.700 0.076 0.000 1.109 40 T CA 2.035 64.186 62.100 0.086 0.000 1.119 40 T CB 0.044 68.990 68.868 0.129 0.000 0.900 40 T HN 0.659 8.983 8.240 0.139 0.000 0.503 41 R N -0.893 119.647 120.500 0.068 0.000 2.427 41 R HA 0.118 nan 4.340 nan 0.000 0.262 41 R C 0.162 176.507 176.300 0.075 0.000 0.943 41 R CA -1.458 54.687 56.100 0.075 0.000 1.081 41 R CB -0.471 29.863 30.300 0.057 0.000 1.166 41 R HN -0.490 8.058 8.270 0.060 -0.243 0.534 42 A N 1.911 124.770 122.820 0.064 0.000 2.511 42 A HA -0.047 nan 4.320 nan 0.000 0.242 42 A C -1.786 175.831 177.584 0.054 0.000 1.069 42 A CA 1.043 53.110 52.037 0.050 0.000 0.763 42 A CB 0.457 19.480 19.000 0.039 0.000 1.001 42 A HN -0.552 7.564 8.150 0.060 0.070 0.498 43 T N -2.865 111.700 114.554 0.017 0.000 2.933 43 T HA 0.369 nan 4.350 nan 0.000 0.305 43 T C -1.131 173.543 174.700 -0.043 0.000 1.092 43 T CA -1.426 60.638 62.100 -0.061 0.000 1.008 43 T CB 2.215 71.036 68.868 -0.079 0.000 1.102 43 T HN -0.325 7.927 8.240 0.021 0.000 0.469 44 N N 3.353 122.008 118.700 -0.074 0.000 2.500 44 N HA 0.327 nan 4.740 nan 0.000 0.291 44 N C -2.008 173.507 175.510 0.008 0.000 1.092 44 N CA 0.346 53.394 53.050 -0.002 0.000 0.890 44 N CB 4.101 42.600 38.487 0.021 0.000 1.466 44 N HN 0.200 8.480 8.380 -0.167 0.000 0.507 45 Y N 4.392 124.651 120.300 -0.069 0.000 2.335 45 Y HA 0.028 nan 4.550 nan 0.000 0.331 45 Y C -0.831 175.058 175.900 -0.018 0.000 1.094 45 Y CA -0.025 58.043 58.100 -0.053 0.000 1.253 45 Y CB 0.683 39.121 38.460 -0.036 0.000 1.203 45 Y HN 0.385 8.769 8.280 0.173 0.000 0.508 46 N N 8.605 126.897 118.700 -0.681 0.000 2.699 46 N HA 0.150 nan 4.740 nan 0.000 0.232 46 N C -0.899 174.101 175.510 -0.850 0.000 1.027 46 N CA -0.649 52.091 53.050 -0.518 0.000 0.920 46 N CB -0.482 37.845 38.487 -0.267 0.000 1.148 46 N HN 0.542 8.499 8.380 -0.704 0.000 0.509 47 A N 3.646 126.049 122.820 -0.695 0.000 1.978 47 A HA -0.226 nan 4.320 nan 0.000 0.220 47 A C 1.077 178.555 177.584 -0.176 0.000 1.170 47 A CA 2.709 54.525 52.037 -0.369 0.000 0.636 47 A CB -0.433 18.590 19.000 0.040 0.000 0.810 47 A HN 0.036 7.933 8.150 -0.421 0.000 0.448 48 G N -2.064 106.644 108.800 -0.153 0.000 2.448 48 G HA2 -0.229 nan 3.960 nan 0.000 0.219 48 G HA3 -0.229 nan 3.960 nan 0.000 0.219 48 G C 0.422 175.276 174.900 -0.076 0.000 1.127 48 G CA 0.371 45.423 45.100 -0.080 0.000 0.766 48 G HN 0.299 8.458 8.290 -0.175 0.027 0.552 49 D N -2.541 117.786 120.400 -0.121 0.000 2.539 49 D HA 0.062 nan 4.640 nan 0.000 0.232 49 D C -0.422 175.825 176.300 -0.088 0.000 1.256 49 D CA -1.236 52.714 54.000 -0.083 0.000 0.810 49 D CB 1.096 41.858 40.800 -0.063 0.000 1.090 49 D HN -0.656 7.570 8.370 -0.197 0.026 0.519 50 R N -3.315 117.098 120.500 -0.144 0.000 3.651 50 R HA -0.442 nan 4.340 nan 0.000 0.292 50 R C -1.037 175.270 176.300 0.012 0.000 1.161 50 R CA 1.331 57.415 56.100 -0.027 0.000 0.787 50 R CB -2.682 27.672 30.300 0.090 0.000 1.249 50 R HN 0.075 8.203 8.270 -0.237 0.000 0.476 51 S N -3.109 112.520 115.700 -0.118 0.000 2.704 51 S HA 0.646 nan 4.470 nan 0.000 0.305 51 S C -1.508 173.080 174.600 -0.020 0.000 1.107 51 S CA -1.467 56.721 58.200 -0.020 0.000 0.993 51 S CB 3.689 66.862 63.200 -0.046 0.000 1.110 51 S HN -0.553 7.795 8.310 -0.249 -0.187 0.534 52 T N 1.322 115.912 114.554 0.060 0.000 2.893 52 T HA 0.481 nan 4.350 nan 0.000 0.293 52 T C -2.020 172.591 174.700 -0.148 0.000 1.027 52 T CA -0.009 62.043 62.100 -0.080 0.000 0.988 52 T CB 3.045 71.786 68.868 -0.211 0.000 1.043 52 T HN 0.397 8.717 8.240 0.134 0.000 0.461 53 D N 3.889 124.183 120.400 -0.177 0.000 2.198 53 D HA 0.681 nan 4.640 nan 0.000 0.245 53 D C -1.047 175.156 176.300 -0.163 0.000 1.079 53 D CA -0.882 53.114 54.000 -0.006 0.000 0.854 53 D CB 2.146 43.001 40.800 0.091 0.000 1.148 53 D HN 0.453 8.616 8.370 -0.165 0.108 0.456 54 Y N 0.699 121.109 120.300 0.183 0.000 2.409 54 Y HA 0.450 nan 4.550 nan 0.000 0.343 54 Y C -0.228 175.761 175.900 0.147 0.000 0.973 54 Y CA -0.960 57.231 58.100 0.151 0.000 1.064 54 Y CB 3.361 41.906 38.460 0.142 0.000 1.207 54 Y HN 0.412 8.943 8.280 0.419 0.000 0.452 55 G N 3.075 112.034 108.800 0.265 0.000 2.741 55 G HA2 -0.435 nan 3.960 nan 0.000 0.222 55 G HA3 -0.435 nan 3.960 nan 0.000 0.222 55 G C 0.142 175.080 174.900 0.062 0.000 1.364 55 G CA -0.019 45.174 45.100 0.155 0.000 0.866 55 G HN 0.212 8.654 8.290 0.253 0.000 0.555 56 I N 0.785 121.311 120.570 -0.074 0.000 2.335 56 I HA -0.326 nan 4.170 nan 0.000 0.251 56 I C 0.437 176.341 176.117 -0.355 0.000 1.129 56 I CA 2.764 63.897 61.300 -0.278 0.000 1.402 56 I CB 0.234 37.935 38.000 -0.499 0.000 1.069 56 I HN 0.574 8.747 8.210 -0.061 0.000 0.424 57 F N -3.574 116.402 119.950 0.044 0.000 2.695 57 F HA 0.141 nan 4.527 nan 0.000 0.303 57 F C -1.359 174.553 175.800 0.187 0.000 1.091 57 F CA -1.579 56.424 58.000 0.004 0.000 1.300 57 F CB -0.216 38.773 39.000 -0.017 0.000 1.071 57 F HN -0.300 7.972 8.300 -0.013 0.020 0.578 58 Q N -4.157 115.846 119.800 0.337 0.000 2.453 58 Q HA -0.421 nan 4.340 nan 0.000 0.330 58 Q C -0.459 175.834 176.000 0.488 0.000 1.417 58 Q CA 1.125 57.140 55.803 0.354 0.000 0.902 58 Q CB -2.591 26.320 28.738 0.288 0.000 1.154 58 Q HN -0.474 7.739 8.270 0.228 0.194 0.395 59 V N -7.159 113.046 119.914 0.484 0.000 2.649 59 V HA 0.242 nan 4.120 nan 0.000 0.292 59 V C -0.656 175.731 176.094 0.488 0.000 1.055 59 V CA -1.983 60.587 62.300 0.450 0.000 1.023 59 V CB 1.036 33.055 31.823 0.328 0.000 0.992 59 V HN -0.486 7.972 8.190 0.447 0.000 0.480 60 N N 3.226 122.261 118.700 0.558 0.000 2.488 60 N HA 0.148 nan 4.740 nan 0.000 0.274 60 N C 1.306 177.052 175.510 0.392 0.000 1.111 60 N CA 0.226 53.548 53.050 0.454 0.000 0.974 60 N CB 1.817 40.554 38.487 0.416 0.000 1.089 60 N HN 0.129 8.891 8.380 0.635 0.000 0.465 61 S N 6.709 122.590 115.700 0.301 0.000 2.474 61 S HA -0.261 nan 4.470 nan 0.000 0.235 61 S C 1.168 175.741 174.600 -0.045 0.000 0.997 61 S CA 2.603 60.925 58.200 0.203 0.000 0.949 61 S CB 0.109 63.505 63.200 0.327 0.000 0.766 61 S HN 0.565 9.063 8.310 0.314 0.000 0.517 62 R N 0.357 120.718 120.500 -0.231 0.000 2.148 62 R HA -0.232 nan 4.340 nan 0.000 0.223 62 R C 1.101 176.880 176.300 -0.867 0.000 1.088 62 R CA 2.964 58.697 56.100 -0.612 0.000 0.985 62 R CB 0.563 30.316 30.300 -0.912 0.000 0.880 62 R HN -0.156 8.337 8.270 -0.133 -0.302 0.451 63 Y N -4.813 115.270 120.300 -0.362 0.000 2.652 63 Y HA 0.135 nan 4.550 nan 0.000 0.275 63 Y C 1.942 177.313 175.900 -0.883 0.000 1.133 63 Y CA 1.641 59.277 58.100 -0.774 0.000 1.246 63 Y CB 1.088 38.769 38.460 -1.298 0.000 1.334 63 Y HN -0.639 7.377 8.280 -0.395 0.027 0.493 64 W N -2.462 118.915 121.300 0.128 0.000 2.588 64 W HA 0.106 nan 4.660 nan 0.000 0.277 64 W C -0.261 176.261 176.519 0.004 0.000 1.221 64 W CA 2.272 59.651 57.345 0.056 0.000 1.355 64 W CB 1.716 31.230 29.460 0.090 0.000 1.083 64 W HN -0.002 8.089 8.180 -0.149 0.000 0.581 65 c N -6.718 111.983 118.600 0.169 0.000 3.080 65 c HA 0.629 nan 4.570 nan 0.000 0.307 65 c C -1.908 172.181 174.090 -0.001 0.000 1.311 65 c CA -3.239 53.129 56.329 0.064 0.000 1.533 65 c CB 3.294 45.826 42.510 0.037 0.000 1.970 65 c HN -0.781 7.550 8.230 0.169 0.000 0.467 66 N N 1.021 119.703 118.700 -0.030 0.000 2.419 66 N HA 0.152 nan 4.740 nan 0.000 0.277 66 N C -0.375 175.101 175.510 -0.057 0.000 1.006 66 N CA -0.751 52.280 53.050 -0.032 0.000 0.923 66 N CB 2.234 40.713 38.487 -0.014 0.000 1.140 66 N HN 0.378 8.741 8.380 -0.028 0.000 0.488 67 D N 5.068 125.455 120.400 -0.021 0.000 2.469 67 D HA 0.098 nan 4.640 nan 0.000 0.213 67 D C 1.319 177.636 176.300 0.028 0.000 1.135 67 D CA -1.224 52.774 54.000 -0.003 0.000 0.834 67 D CB 0.490 41.337 40.800 0.079 0.000 1.009 67 D HN 0.426 8.800 8.370 0.006 0.000 0.507 68 G N 2.020 110.830 108.800 0.017 0.000 2.435 68 G HA2 -0.408 nan 3.960 nan 0.000 0.245 68 G HA3 -0.408 nan 3.960 nan 0.000 0.245 68 G C 0.359 175.274 174.900 0.025 0.000 1.073 68 G CA 1.598 46.708 45.100 0.016 0.000 0.638 68 G HN 0.134 8.686 8.290 0.006 -0.259 0.521 69 K N 0.524 120.952 120.400 0.047 0.000 2.404 69 K HA 0.148 nan 4.320 nan 0.000 0.194 69 K C -0.005 176.632 176.600 0.061 0.000 1.023 69 K CA -0.112 56.206 56.287 0.053 0.000 1.094 69 K CB 0.640 33.177 32.500 0.062 0.000 0.841 69 K HN -0.488 7.794 8.250 0.062 0.006 0.523 70 T N 4.645 119.228 114.554 0.048 0.000 2.744 70 T HA 0.441 nan 4.350 nan 0.000 0.291 70 T C -2.411 172.280 174.700 -0.015 0.000 0.957 70 T CA -1.362 60.754 62.100 0.026 0.000 1.002 70 T CB 0.215 69.089 68.868 0.011 0.000 0.919 70 T HN -0.740 7.585 8.240 0.043 -0.059 0.468 71 P HA -0.012 nan 4.420 nan 0.000 0.271 71 P C 0.409 177.671 177.300 -0.063 0.000 1.216 71 P CA -0.215 62.867 63.100 -0.030 0.000 0.776 71 P CB 0.400 32.089 31.700 -0.018 0.000 0.881 72 G N 1.789 110.554 108.800 -0.058 0.000 2.395 72 G HA2 -0.368 nan 3.960 nan 0.000 0.300 72 G HA3 -0.368 nan 3.960 nan 0.000 0.300 72 G C -1.277 173.548 174.900 -0.125 0.000 0.998 72 G CA 0.328 45.383 45.100 -0.075 0.000 1.046 72 G HN 0.317 8.583 8.290 -0.041 0.000 0.513 73 A N -2.427 120.317 122.820 -0.127 0.000 2.320 73 A HA 0.586 nan 4.320 nan 0.000 0.334 73 A C -0.929 176.566 177.584 -0.149 0.000 1.147 73 A CA -1.179 50.745 52.037 -0.188 0.000 0.820 73 A CB 2.194 21.096 19.000 -0.163 0.000 1.218 73 A HN -0.522 7.574 8.150 -0.089 0.000 0.482 74 V N -4.646 115.152 119.914 -0.194 0.000 3.166 74 V HA 0.311 nan 4.120 nan 0.000 0.317 74 V C -1.748 174.253 176.094 -0.155 0.000 1.136 74 V CA -2.153 60.061 62.300 -0.144 0.000 1.035 74 V CB 2.014 33.753 31.823 -0.139 0.000 1.110 74 V HN 0.717 8.630 8.190 -0.286 0.105 0.450 75 N N -0.195 118.431 118.700 -0.124 0.000 2.791 75 N HA 0.168 nan 4.740 nan 0.000 0.265 75 N C 0.344 175.688 175.510 -0.276 0.000 1.580 75 N CA -0.599 52.378 53.050 -0.121 0.000 0.809 75 N CB -0.095 38.372 38.487 -0.033 0.000 1.178 75 N HN -0.164 8.161 8.380 -0.092 0.000 0.499 76 A N 1.912 124.572 122.820 -0.266 0.000 1.972 76 A HA -0.147 nan 4.320 nan 0.000 0.219 76 A C 1.030 178.413 177.584 -0.334 0.000 1.169 76 A CA 2.775 54.637 52.037 -0.291 0.000 0.635 76 A CB -0.022 18.893 19.000 -0.142 0.000 0.810 76 A HN 0.829 8.716 8.150 -0.259 0.108 0.446 77 c N -6.075 112.477 118.600 -0.080 0.000 2.539 77 c HA -0.083 nan 4.570 nan 0.000 0.268 77 c C -0.238 173.826 174.090 -0.043 0.000 1.395 77 c CA 0.339 56.669 56.329 0.002 0.000 1.757 77 c CB -1.806 40.789 42.510 0.143 0.000 1.851 77 c HN -0.157 7.975 8.230 0.046 0.126 0.545 78 H N -2.831 116.293 119.070 0.090 0.000 2.748 78 H HA -0.414 nan 4.556 nan 0.000 0.322 78 H C -1.645 173.708 175.328 0.042 0.000 1.208 78 H CA 0.591 56.670 56.048 0.052 0.000 1.151 78 H CB -2.601 27.187 29.762 0.043 0.000 1.505 78 H HN -0.248 7.688 8.280 -0.410 0.098 0.429 79 L N -2.352 118.922 121.223 0.085 0.000 2.393 79 L HA 0.356 nan 4.340 nan 0.000 0.260 79 L C -1.029 175.849 176.870 0.013 0.000 1.002 79 L CA -1.686 53.186 54.840 0.054 0.000 0.818 79 L CB 5.114 47.203 42.059 0.050 0.000 1.369 79 L HN -0.131 8.440 8.230 0.050 -0.311 0.412 80 S N 0.539 116.234 115.700 -0.008 0.000 2.580 80 S HA 0.249 nan 4.470 nan 0.000 0.274 80 S C 1.457 175.990 174.600 -0.111 0.000 1.329 80 S CA -0.500 57.671 58.200 -0.050 0.000 1.036 80 S CB 0.928 64.106 63.200 -0.038 0.000 0.919 80 S HN 0.152 8.464 8.310 0.004 0.000 0.515 81 c N 7.238 125.696 118.600 -0.237 0.000 2.419 81 c HA -0.144 nan 4.570 nan 0.000 0.283 81 c C 2.218 176.083 174.090 -0.374 0.000 1.373 81 c CA 2.470 58.508 56.329 -0.487 0.000 1.781 81 c CB -2.128 39.660 42.510 -1.203 0.000 1.886 81 c HN 0.760 8.859 8.230 -0.218 0.000 0.520 82 S N 1.070 116.646 115.700 -0.205 0.000 2.400 82 S HA -0.278 nan 4.470 nan 0.000 0.232 82 S C 1.315 175.896 174.600 -0.031 0.000 1.025 82 S CA 3.195 61.347 58.200 -0.080 0.000 0.993 82 S CB -0.372 62.804 63.200 -0.040 0.000 0.808 82 S HN -0.343 7.820 8.310 -0.181 0.039 0.478 83 A N 0.663 123.463 122.820 -0.033 0.000 2.024 83 A HA -0.154 nan 4.320 nan 0.000 0.220 83 A C 1.863 179.462 177.584 0.024 0.000 1.164 83 A CA 2.520 54.559 52.037 0.002 0.000 0.643 83 A CB -0.608 18.397 19.000 0.007 0.000 0.806 83 A HN -0.412 7.586 8.150 -0.054 0.119 0.451 84 L N -4.616 116.622 121.223 0.025 0.000 2.591 84 L HA -0.068 nan 4.340 nan 0.000 0.228 84 L C -0.221 176.710 176.870 0.103 0.000 1.133 84 L CA 0.432 55.319 54.840 0.079 0.000 0.880 84 L CB -0.376 41.757 42.059 0.123 0.000 1.033 84 L HN -0.628 7.436 8.230 -0.021 0.154 0.450 85 L N -4.708 116.565 121.223 0.083 0.000 2.857 85 L HA 0.170 nan 4.340 nan 0.000 0.249 85 L C -0.094 176.815 176.870 0.066 0.000 1.172 85 L CA -1.312 53.586 54.840 0.096 0.000 0.980 85 L CB -0.410 41.719 42.059 0.116 0.000 1.299 85 L HN -0.458 7.618 8.230 0.053 0.186 0.535 86 Q N -0.070 119.762 119.800 0.054 0.000 2.382 86 Q HA -0.100 nan 4.340 nan 0.000 0.229 86 Q C -0.160 175.870 176.000 0.050 0.000 1.006 86 Q CA 0.146 55.974 55.803 0.042 0.000 0.916 86 Q CB 0.668 29.427 28.738 0.035 0.000 1.235 86 Q HN -0.900 7.336 8.270 0.054 0.066 0.512 87 D N -0.926 119.493 120.400 0.031 0.000 2.224 87 D HA -0.131 nan 4.640 nan 0.000 0.205 87 D C -0.131 176.209 176.300 0.066 0.000 0.965 87 D CA 1.748 55.761 54.000 0.021 0.000 0.852 87 D CB 0.118 40.897 40.800 -0.034 0.000 0.947 87 D HN 0.313 8.694 8.370 0.018 0.000 0.494 88 N N -0.396 118.338 118.700 0.056 0.000 2.430 88 N HA -0.057 nan 4.740 nan 0.000 0.265 88 N C 0.476 176.032 175.510 0.076 0.000 1.100 88 N CA -0.172 52.920 53.050 0.070 0.000 0.961 88 N CB 0.380 38.890 38.487 0.037 0.000 1.075 88 N HN -0.377 8.005 8.380 0.036 0.020 0.478 89 I N 0.054 120.679 120.570 0.090 0.000 3.810 89 I HA 0.231 nan 4.170 nan 0.000 0.322 89 I C 0.137 176.256 176.117 0.005 0.000 1.288 89 I CA -0.344 60.976 61.300 0.033 0.000 1.143 89 I CB -0.766 37.208 38.000 -0.042 0.000 1.012 89 I HN 0.305 8.594 8.210 0.132 0.000 0.423 90 A N 2.468 125.292 122.820 0.007 0.000 1.873 90 A HA -0.456 nan 4.320 nan 0.000 0.218 90 A C 1.423 179.000 177.584 -0.013 0.000 1.193 90 A CA 4.074 56.103 52.037 -0.013 0.000 0.629 90 A CB -0.991 18.005 19.000 -0.006 0.000 0.826 90 A HN 0.567 9.025 8.150 0.021 -0.296 0.447 91 D N -1.514 118.891 120.400 0.009 0.000 2.144 91 D HA -0.252 nan 4.640 nan 0.000 0.200 91 D C 1.801 178.123 176.300 0.036 0.000 0.978 91 D CA 3.236 57.248 54.000 0.019 0.000 0.833 91 D CB -0.538 40.280 40.800 0.030 0.000 0.961 91 D HN 0.216 8.596 8.370 0.016 0.000 0.470 92 A N -0.365 122.491 122.820 0.059 0.000 1.933 92 A HA -0.203 nan 4.320 nan 0.000 0.218 92 A C 2.294 179.967 177.584 0.148 0.000 1.175 92 A CA 2.879 54.993 52.037 0.128 0.000 0.628 92 A CB -0.464 18.604 19.000 0.112 0.000 0.814 92 A HN -0.049 8.129 8.150 0.046 0.000 0.444 93 V N -1.020 118.926 119.914 0.052 0.000 2.379 93 V HA -0.414 nan 4.120 nan 0.000 0.245 93 V C 1.870 177.836 176.094 -0.215 0.000 1.044 93 V CA 4.222 66.462 62.300 -0.100 0.000 1.036 93 V CB -1.057 30.674 31.823 -0.155 0.000 0.664 93 V HN 0.172 8.371 8.190 0.028 0.008 0.453 94 A N -1.182 121.559 122.820 -0.132 0.000 1.972 94 A HA -0.335 nan 4.320 nan 0.000 0.219 94 A C 1.861 179.386 177.584 -0.099 0.000 1.169 94 A CA 3.330 55.290 52.037 -0.129 0.000 0.635 94 A CB -0.861 18.104 19.000 -0.058 0.000 0.810 94 A HN -0.052 8.050 8.150 -0.080 0.000 0.446 95 c N -2.455 116.117 118.600 -0.046 0.000 2.475 95 c HA -0.186 nan 4.570 nan 0.000 0.279 95 c C 1.582 175.609 174.090 -0.105 0.000 1.322 95 c CA 2.100 58.418 56.329 -0.017 0.000 1.734 95 c CB -2.014 40.535 42.510 0.065 0.000 2.005 95 c HN -0.010 8.117 8.230 -0.019 0.091 0.495 96 A N 0.685 123.422 122.820 -0.138 0.000 1.933 96 A HA -0.354 nan 4.320 nan 0.000 0.218 96 A C 1.769 179.264 177.584 -0.148 0.000 1.175 96 A CA 3.395 55.319 52.037 -0.188 0.000 0.628 96 A CB -0.817 17.761 19.000 -0.704 0.000 0.814 96 A HN 0.083 8.082 8.150 -0.116 0.081 0.444 97 K N -2.097 118.130 120.400 -0.288 0.000 2.057 97 K HA -0.355 nan 4.320 nan 0.000 0.207 97 K C 2.403 179.015 176.600 0.021 0.000 1.049 97 K CA 3.126 59.254 56.287 -0.265 0.000 0.931 97 K CB -0.099 32.005 32.500 -0.660 0.000 0.714 97 K HN -0.134 7.898 8.250 -0.354 0.006 0.440 98 R N -0.791 119.686 120.500 -0.039 0.000 2.081 98 R HA -0.227 nan 4.340 nan 0.000 0.235 98 R C 2.841 179.096 176.300 -0.075 0.000 1.131 98 R CA 2.579 58.693 56.100 0.023 0.000 0.960 98 R CB -0.796 29.544 30.300 0.068 0.000 0.856 98 R HN -0.724 7.407 8.270 -0.092 0.084 0.436 99 V N -0.261 119.418 119.914 -0.391 0.000 2.287 99 V HA -0.358 nan 4.120 nan 0.000 0.248 99 V C 2.144 178.058 176.094 -0.300 0.000 1.053 99 V CA 4.288 66.106 62.300 -0.804 0.000 1.027 99 V CB -0.496 30.675 31.823 -1.087 0.000 0.646 99 V HN -0.174 7.798 8.190 -0.363 0.000 0.447 100 V N -6.622 113.263 119.914 -0.047 0.000 3.510 100 V HA -0.126 nan 4.120 nan 0.000 0.270 100 V C 1.287 177.409 176.094 0.047 0.000 1.201 100 V CA 2.120 64.441 62.300 0.036 0.000 1.166 100 V CB -1.387 30.537 31.823 0.167 0.000 0.825 100 V HN -0.500 7.715 8.190 0.041 0.000 0.484 101 R N -2.111 118.435 120.500 0.077 0.000 2.307 101 R HA -0.102 nan 4.340 nan 0.000 0.199 101 R C 0.193 176.518 176.300 0.042 0.000 1.000 101 R CA 0.924 57.066 56.100 0.070 0.000 1.023 101 R CB -0.152 30.216 30.300 0.113 0.000 0.908 101 R HN -0.529 7.608 8.270 0.075 0.178 0.473 102 D N -0.350 120.072 120.400 0.037 0.000 2.329 102 D HA 0.284 nan 4.640 nan 0.000 0.246 102 D C -0.073 176.220 176.300 -0.012 0.000 1.111 102 D CA -1.549 52.471 54.000 0.034 0.000 0.941 102 D CB 0.622 41.463 40.800 0.069 0.000 1.169 102 D HN -0.887 7.441 8.370 0.021 0.055 0.441 103 P HA -0.274 nan 4.420 nan 0.000 0.216 103 P C 0.272 177.542 177.300 -0.049 0.000 1.154 103 P CA 2.085 65.166 63.100 -0.031 0.000 0.865 103 P CB -0.061 31.624 31.700 -0.024 0.000 0.789 104 Q N -1.522 118.243 119.800 -0.057 0.000 2.234 104 Q HA -0.139 nan 4.340 nan 0.000 0.206 104 Q C 0.989 176.922 176.000 -0.112 0.000 0.980 104 Q CA 1.008 56.766 55.803 -0.075 0.000 0.869 104 Q CB 0.337 29.025 28.738 -0.084 0.000 0.912 104 Q HN 0.104 8.344 8.270 -0.050 0.000 0.436 105 G N -1.620 107.107 108.800 -0.120 0.000 2.550 105 G HA2 -0.433 nan 3.960 nan 0.000 0.277 105 G HA3 -0.433 nan 3.960 nan 0.000 0.277 105 G C 0.361 175.132 174.900 -0.214 0.000 1.190 105 G CA 0.750 45.754 45.100 -0.160 0.000 0.971 105 G HN -0.267 7.938 8.290 -0.094 0.028 0.559 106 I N 4.550 124.891 120.570 -0.383 0.000 2.567 106 I HA -0.188 nan 4.170 nan 0.000 0.257 106 I C 1.007 176.892 176.117 -0.386 0.000 1.184 106 I CA 0.780 61.746 61.300 -0.556 0.000 1.451 106 I CB 0.033 37.267 38.000 -1.278 0.000 1.089 106 I HN 0.278 8.232 8.210 -0.427 0.000 0.441 107 R N -0.957 119.372 120.500 -0.286 0.000 2.293 107 R HA -0.288 nan 4.340 nan 0.000 0.219 107 R C 0.902 177.224 176.300 0.036 0.000 1.091 107 R CA 2.408 58.508 56.100 0.000 0.000 1.004 107 R CB -0.442 29.870 30.300 0.021 0.000 0.865 107 R HN -0.570 7.461 8.270 -0.321 0.047 0.469 108 A N -1.825 120.941 122.820 -0.090 0.000 2.024 108 A HA -0.114 nan 4.320 nan 0.000 0.220 108 A C 0.422 177.890 177.584 -0.193 0.000 1.164 108 A CA 1.453 53.350 52.037 -0.233 0.000 0.643 108 A CB 0.077 18.763 19.000 -0.523 0.000 0.806 108 A HN -0.604 7.404 8.150 -0.138 0.059 0.451 109 W N -1.731 119.579 121.300 0.017 0.000 2.316 109 W HA 0.050 nan 4.660 nan 0.000 0.308 109 W C 0.456 177.058 176.519 0.138 0.000 1.106 109 W CA 0.225 57.623 57.345 0.089 0.000 1.262 109 W CB 0.323 29.850 29.460 0.111 0.000 1.233 109 W HN -0.670 7.694 8.180 0.362 0.034 0.447 110 V N 6.062 126.147 119.914 0.285 0.000 2.407 110 V HA -0.506 nan 4.120 nan 0.000 0.248 110 V C 1.265 177.470 176.094 0.185 0.000 1.055 110 V CA 3.895 66.312 62.300 0.196 0.000 1.049 110 V CB -0.572 31.323 31.823 0.120 0.000 0.662 110 V HN 0.749 9.081 8.190 0.237 0.000 0.455 111 A N -1.002 121.951 122.820 0.222 0.000 1.978 111 A HA -0.280 nan 4.320 nan 0.000 0.220 111 A C 1.211 178.850 177.584 0.091 0.000 1.170 111 A CA 3.031 55.148 52.037 0.133 0.000 0.636 111 A CB -0.753 18.364 19.000 0.195 0.000 0.810 111 A HN 0.091 8.403 8.150 0.286 0.010 0.448 112 W N -1.346 119.987 121.300 0.056 0.000 2.358 112 W HA -0.426 nan 4.660 nan 0.000 0.303 112 W C 1.054 177.551 176.519 -0.037 0.000 1.208 112 W CA 4.860 62.203 57.345 -0.004 0.000 1.274 112 W CB -0.023 29.447 29.460 0.017 0.000 1.138 112 W HN -0.477 7.862 8.180 0.463 0.120 0.515 113 R N -3.192 117.348 120.500 0.067 0.000 2.081 113 R HA -0.433 nan 4.340 nan 0.000 0.235 113 R C 1.898 178.051 176.300 -0.245 0.000 1.131 113 R CA 3.434 59.465 56.100 -0.115 0.000 0.960 113 R CB -0.656 29.687 30.300 0.071 0.000 0.856 113 R HN -0.676 7.780 8.270 0.310 0.000 0.436 114 N N -2.371 116.216 118.700 -0.189 0.000 2.135 114 N HA -0.116 nan 4.740 nan 0.000 0.186 114 N C 1.398 176.695 175.510 -0.354 0.000 1.027 114 N CA 2.642 55.553 53.050 -0.231 0.000 0.849 114 N CB 0.404 38.777 38.487 -0.190 0.000 1.002 114 N HN -0.348 7.971 8.380 -0.102 0.000 0.425 115 R N -3.614 116.602 120.500 -0.474 0.000 2.437 115 R HA 0.410 nan 4.340 nan 0.000 0.257 115 R C 1.216 177.240 176.300 -0.460 0.000 0.927 115 R CA 0.335 56.069 56.100 -0.611 0.000 1.078 115 R CB -0.060 29.469 30.300 -1.284 0.000 1.161 115 R HN 0.182 8.200 8.270 -0.420 0.000 0.529 116 c N -1.094 117.161 118.600 -0.574 0.000 2.683 116 c HA 0.203 nan 4.570 nan 0.000 0.491 116 c C -0.919 172.705 174.090 -0.777 0.000 1.342 116 c CA 0.307 56.268 56.329 -0.614 0.000 2.476 116 c CB 1.516 43.549 42.510 -0.795 0.000 3.150 116 c HN 0.214 7.951 8.230 -0.674 0.089 0.551 117 Q N 2.041 121.108 119.800 -1.221 0.000 2.286 117 Q HA -0.339 nan 4.340 nan 0.000 0.290 117 Q C -1.150 174.601 176.000 -0.415 0.000 1.049 117 Q CA 2.064 57.273 55.803 -0.991 0.000 0.923 117 Q CB 0.552 28.723 28.738 -0.945 0.000 1.183 117 Q HN -0.168 7.307 8.270 -1.325 0.000 0.383 118 N N 0.601 119.163 118.700 -0.230 0.000 2.714 118 N HA -0.386 nan 4.740 nan 0.000 0.250 118 N C -0.878 174.573 175.510 -0.098 0.000 1.117 118 N CA 1.166 54.147 53.050 -0.115 0.000 0.719 118 N CB -0.655 37.773 38.487 -0.098 0.000 1.081 118 N HN 0.393 8.658 8.380 -0.192 0.000 0.557 119 R N -2.400 118.038 120.500 -0.103 0.000 2.902 119 R HA 0.215 nan 4.340 nan 0.000 0.258 119 R C -1.538 174.767 176.300 0.008 0.000 1.071 119 R CA -1.814 54.256 56.100 -0.050 0.000 1.024 119 R CB 2.097 32.362 30.300 -0.059 0.000 1.184 119 R HN -0.836 7.313 8.270 -0.141 0.036 0.492 120 D N 0.819 121.237 120.400 0.030 0.000 2.402 120 D HA 0.044 nan 4.640 nan 0.000 0.235 120 D C 0.982 177.348 176.300 0.110 0.000 1.226 120 D CA -0.265 53.766 54.000 0.052 0.000 0.918 120 D CB -0.503 40.314 40.800 0.028 0.000 1.043 120 D HN 0.125 8.506 8.370 0.018 0.000 0.506 121 V N -0.127 119.887 119.914 0.166 0.000 3.647 121 V HA 0.272 nan 4.120 nan 0.000 0.279 121 V C 1.368 177.648 176.094 0.310 0.000 1.314 121 V CA -0.329 62.178 62.300 0.345 0.000 1.125 121 V CB -0.583 31.428 31.823 0.314 0.000 0.907 121 V HN -0.115 8.151 8.190 0.126 0.000 0.434 122 R N 1.595 122.187 120.500 0.153 0.000 2.117 122 R HA -0.445 nan 4.340 nan 0.000 0.243 122 R C 2.065 178.411 176.300 0.076 0.000 1.143 122 R CA 3.873 60.038 56.100 0.108 0.000 0.968 122 R CB -0.572 29.765 30.300 0.061 0.000 0.863 122 R HN -0.411 8.057 8.270 0.117 -0.127 0.444 123 Q N -1.417 118.378 119.800 -0.009 0.000 2.248 123 Q HA -0.280 nan 4.340 nan 0.000 0.208 123 Q C 1.527 177.448 176.000 -0.131 0.000 0.984 123 Q CA 2.494 58.226 55.803 -0.119 0.000 0.875 123 Q CB -1.053 27.537 28.738 -0.247 0.000 0.910 123 Q HN 0.063 8.312 8.270 -0.008 0.016 0.433 124 Y N -3.340 117.008 120.300 0.079 0.000 2.352 124 Y HA -0.209 nan 4.550 nan 0.000 0.292 124 Y C 1.786 177.722 175.900 0.060 0.000 1.136 124 Y CA 2.535 60.690 58.100 0.091 0.000 1.227 124 Y CB 0.641 39.178 38.460 0.129 0.000 0.991 124 Y HN -0.354 7.979 8.280 0.147 0.034 0.545 125 V N -7.219 112.801 119.914 0.178 0.000 3.477 125 V HA 0.216 nan 4.120 nan 0.000 0.297 125 V C -0.213 175.919 176.094 0.062 0.000 1.433 125 V CA -1.271 61.094 62.300 0.108 0.000 1.052 125 V CB 0.300 32.188 31.823 0.109 0.000 0.895 125 V HN -0.457 7.811 8.190 0.179 0.029 0.438 126 Q N 2.804 122.633 119.800 0.049 0.000 2.274 126 Q HA -0.074 nan 4.340 nan 0.000 0.280 126 Q C 1.896 177.907 176.000 0.018 0.000 1.047 126 Q CA 0.718 56.537 55.803 0.027 0.000 0.907 126 Q CB -0.444 28.302 28.738 0.014 0.000 1.171 126 Q HN -0.596 7.705 8.270 0.051 0.000 0.381 127 G N 3.193 112.003 108.800 0.016 0.000 2.179 127 G HA2 -0.394 nan 3.960 nan 0.000 0.260 127 G HA3 -0.394 nan 3.960 nan 0.000 0.260 127 G C 0.053 174.960 174.900 0.011 0.000 0.977 127 G CA 0.448 45.555 45.100 0.011 0.000 0.641 127 G HN 0.612 8.913 8.290 0.019 0.000 0.533 128 c N 0.199 118.808 118.600 0.015 0.000 2.562 128 c HA 0.110 nan 4.570 nan 0.000 0.266 128 c C 0.698 174.794 174.090 0.011 0.000 1.382 128 c CA -0.705 55.630 56.329 0.011 0.000 1.742 128 c CB -0.448 42.068 42.510 0.010 0.000 1.812 128 c HN -0.277 7.902 8.230 0.021 0.063 0.559 129 G N -0.918 107.890 108.800 0.014 0.000 2.198 129 G HA2 -0.364 nan 3.960 nan 0.000 0.257 129 G HA3 -0.364 nan 3.960 nan 0.000 0.257 129 G C -0.767 174.142 174.900 0.015 0.000 1.042 129 G CA 0.348 45.456 45.100 0.013 0.000 0.791 129 G HN 0.324 8.578 8.290 0.016 0.045 0.502 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 nan 4.120 nan 0.000 0.244 130 V CA 0.000 62.314 62.300 0.023 0.000 1.235 130 V CB 0.000 31.838 31.823 0.025 0.000 1.184 130 V HN 0.000 8.204 8.190 0.023 0.000 0.556