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 1loz_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGTFQIN 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 0.000 176.577 176.600 -0.038 0.000 0.988 1 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 1 K CB 0.000 32.356 32.500 -0.240 0.000 1.064 2 V N 5.395 125.280 119.914 -0.048 0.000 2.311 2 V HA 0.391 4.500 4.120 -0.019 0.000 0.275 2 V C -0.208 175.915 176.094 0.047 0.000 1.022 2 V CA -0.559 61.775 62.300 0.056 0.000 0.830 2 V CB 0.009 31.857 31.823 0.041 0.000 1.012 2 V HN 0.550 nan 8.190 nan 0.000 0.452 3 F N 2.761 122.724 119.950 0.022 0.000 2.496 3 F HA 0.273 4.788 4.527 -0.021 0.000 0.344 3 F C 1.183 176.975 175.800 -0.013 0.000 1.155 3 F CA 0.034 58.017 58.000 -0.030 0.000 1.302 3 F CB 0.609 39.540 39.000 -0.115 0.000 1.159 3 F HN 0.409 nan 8.300 nan 0.000 0.595 4 E N 1.968 122.257 120.200 0.148 0.000 2.313 4 E HA 0.148 4.486 4.350 -0.019 0.000 0.272 4 E C 1.057 177.637 176.600 -0.033 0.000 1.038 4 E CA -0.420 56.026 56.400 0.077 0.000 0.863 4 E CB 0.931 30.654 29.700 0.038 0.000 1.060 4 E HN 0.576 nan 8.360 nan 0.000 0.402 5 R N 1.790 122.240 120.500 -0.082 0.000 2.143 5 R HA -0.234 4.095 4.340 -0.019 0.000 0.239 5 R C 1.745 177.933 176.300 -0.186 0.000 1.126 5 R CA 2.597 58.543 56.100 -0.257 0.000 0.927 5 R CB -0.505 29.790 30.300 -0.007 0.000 0.860 5 R HN 0.609 nan 8.270 nan 0.000 0.433 6 c N 0.475 119.036 118.600 -0.065 0.000 2.422 6 c HA -0.042 4.516 4.570 -0.019 0.000 0.279 6 c C 2.556 176.628 174.090 -0.031 0.000 1.305 6 c CA 0.768 57.074 56.329 -0.039 0.000 1.757 6 c CB -0.932 41.572 42.510 -0.010 0.000 1.962 6 c HN 0.659 nan 8.230 nan 0.000 0.499 7 E N 0.662 120.860 120.200 -0.003 0.000 2.051 7 E HA -0.234 4.105 4.350 -0.019 0.000 0.192 7 E C 2.065 178.703 176.600 0.063 0.000 0.991 7 E CA 1.143 57.581 56.400 0.064 0.000 0.799 7 E CB -0.199 29.576 29.700 0.125 0.000 0.748 7 E HN 0.494 nan 8.360 nan 0.000 0.449 8 L N 0.914 122.112 121.223 -0.042 0.000 2.093 8 L HA -0.057 4.272 4.340 -0.019 0.000 0.208 8 L C 2.247 178.959 176.870 -0.262 0.000 1.085 8 L CA 2.084 56.709 54.840 -0.357 0.000 0.755 8 L CB -0.745 40.908 42.059 -0.677 0.000 0.904 8 L HN 0.179 nan 8.230 nan 0.000 0.435 9 A N -0.285 122.429 122.820 -0.177 0.000 1.883 9 A HA -0.227 4.082 4.320 -0.019 0.000 0.217 9 A C 2.435 179.979 177.584 -0.066 0.000 1.186 9 A CA 1.900 53.878 52.037 -0.099 0.000 0.624 9 A CB -0.534 18.437 19.000 -0.048 0.000 0.822 9 A HN 0.507 nan 8.150 nan 0.000 0.444 10 R N -1.126 119.345 120.500 -0.048 0.000 2.115 10 R HA -0.052 4.277 4.340 -0.019 0.000 0.226 10 R C 2.200 178.477 176.300 -0.039 0.000 1.100 10 R CA 1.581 57.665 56.100 -0.028 0.000 0.980 10 R CB -0.591 29.703 30.300 -0.009 0.000 0.875 10 R HN 0.531 nan 8.270 nan 0.000 0.445 11 T N 1.665 116.188 114.554 -0.053 0.000 2.746 11 T HA -0.064 4.274 4.350 -0.019 0.000 0.267 11 T C 1.877 176.512 174.700 -0.107 0.000 1.039 11 T CA 0.955 63.019 62.100 -0.059 0.000 1.142 11 T CB -0.085 68.751 68.868 -0.053 0.000 0.866 11 T HN 0.126 nan 8.240 nan 0.000 0.444 12 L N 0.557 121.689 121.223 -0.151 0.000 2.056 12 L HA -0.079 4.249 4.340 -0.019 0.000 0.207 12 L C 2.646 179.431 176.870 -0.143 0.000 1.078 12 L CA 1.208 55.939 54.840 -0.182 0.000 0.749 12 L CB -0.452 41.491 42.059 -0.194 0.000 0.901 12 L HN 0.196 nan 8.230 nan 0.000 0.433 13 K N 0.688 121.038 120.400 -0.084 0.000 2.063 13 K HA -0.214 4.094 4.320 -0.019 0.000 0.208 13 K C 2.249 178.822 176.600 -0.045 0.000 1.048 13 K CA 1.437 57.697 56.287 -0.045 0.000 0.928 13 K CB -0.168 32.321 32.500 -0.018 0.000 0.713 13 K HN 0.016 nan 8.250 nan 0.000 0.442 14 R N -0.345 120.127 120.500 -0.048 0.000 2.189 14 R HA -0.025 4.303 4.340 -0.019 0.000 0.223 14 R C 0.841 177.109 176.300 -0.053 0.000 1.092 14 R CA 0.806 56.883 56.100 -0.037 0.000 0.989 14 R CB 0.017 30.301 30.300 -0.027 0.000 0.876 14 R HN 0.142 nan 8.270 nan 0.000 0.457 15 L N -0.135 121.036 121.223 -0.088 0.000 2.612 15 L HA 0.238 4.566 4.340 -0.019 0.000 0.230 15 L C 1.082 177.867 176.870 -0.142 0.000 1.140 15 L CA 1.060 55.828 54.840 -0.119 0.000 0.896 15 L CB 0.075 42.039 42.059 -0.158 0.000 1.065 15 L HN 0.398 nan 8.230 nan 0.000 0.447 16 G N -1.215 107.526 108.800 -0.098 0.000 2.160 16 G HA2 -0.302 3.647 3.960 -0.019 0.000 0.244 16 G HA3 -0.302 3.647 3.960 -0.019 0.000 0.244 16 G C 1.001 175.864 174.900 -0.063 0.000 1.022 16 G CA 0.539 45.608 45.100 -0.052 0.000 0.741 16 G HN 0.146 nan 8.290 nan 0.000 0.508 17 M N 0.056 119.556 119.600 -0.166 0.000 2.476 17 M HA 0.128 4.596 4.480 -0.019 0.000 0.262 17 M C 0.974 177.337 176.300 0.104 0.000 1.111 17 M CA 0.364 55.511 55.300 -0.255 0.000 1.127 17 M CB -0.570 31.597 32.600 -0.722 0.000 1.376 17 M HN 0.323 nan 8.290 nan 0.000 0.465 18 D N 1.099 121.561 120.400 0.102 0.000 2.349 18 D HA 0.301 4.929 4.640 -0.019 0.000 0.266 18 D C 1.160 177.573 176.300 0.188 0.000 1.293 18 D CA 1.409 55.512 54.000 0.172 0.000 0.926 18 D CB 0.038 40.898 40.800 0.100 0.000 1.090 18 D HN 0.556 nan 8.370 nan 0.000 0.502 19 G N 3.466 112.406 108.800 0.233 0.000 2.157 19 G HA2 -0.335 3.613 3.960 -0.019 0.000 0.248 19 G HA3 -0.335 3.613 3.960 -0.019 0.000 0.248 19 G C 0.203 175.204 174.900 0.168 0.000 0.979 19 G CA 0.077 45.266 45.100 0.149 0.000 0.650 19 G HN 0.610 nan 8.290 nan 0.000 0.529 20 Y N 2.315 122.733 120.300 0.196 0.000 2.729 20 Y HA 0.339 4.878 4.550 -0.019 0.000 0.331 20 Y C 1.462 177.439 175.900 0.128 0.000 1.208 20 Y CA 0.523 58.726 58.100 0.171 0.000 1.521 20 Y CB 0.377 38.967 38.460 0.217 0.000 1.233 20 Y HN 0.326 nan 8.280 nan 0.000 0.539 21 R N 3.984 124.200 120.500 -0.473 0.000 3.627 21 R HA -0.210 4.118 4.340 -0.019 0.000 0.281 21 R C 1.013 177.225 176.300 -0.147 0.000 1.140 21 R CA 0.987 56.904 56.100 -0.307 0.000 0.761 21 R CB -2.228 27.927 30.300 -0.242 0.000 1.181 21 R HN 1.458 nan 8.270 nan 0.000 0.472 22 G N -0.873 107.867 108.800 -0.100 0.000 2.176 22 G HA2 -0.322 3.626 3.960 -0.019 0.000 0.253 22 G HA3 -0.322 3.626 3.960 -0.019 0.000 0.253 22 G C 0.246 175.092 174.900 -0.089 0.000 0.979 22 G CA 0.235 45.289 45.100 -0.077 0.000 0.641 22 G HN 0.392 nan 8.290 nan 0.000 0.530 23 I N 2.590 123.105 120.570 -0.092 0.000 2.315 23 I HA 0.418 4.576 4.170 -0.019 0.000 0.291 23 I C 1.152 177.232 176.117 -0.062 0.000 1.006 23 I CA -0.276 60.880 61.300 -0.240 0.000 1.265 23 I CB 1.531 39.125 38.000 -0.676 0.000 1.387 23 I HN 0.311 nan 8.210 nan 0.000 0.475 24 S N 5.592 121.264 115.700 -0.047 0.000 2.585 24 S HA 0.117 4.575 4.470 -0.019 0.000 0.273 24 S C 0.947 175.660 174.600 0.188 0.000 1.339 24 S CA -0.677 57.573 58.200 0.083 0.000 1.028 24 S CB 1.282 64.527 63.200 0.075 0.000 0.906 24 S HN 0.602 nan 8.310 nan 0.000 0.528 25 L N 2.453 123.828 121.223 0.255 0.000 2.079 25 L HA -0.004 4.324 4.340 -0.019 0.000 0.210 25 L C 2.645 179.667 176.870 0.253 0.000 1.081 25 L CA 2.332 57.356 54.840 0.306 0.000 0.752 25 L CB -1.658 40.505 42.059 0.173 0.000 0.896 25 L HN 0.979 nan 8.230 nan 0.000 0.433 26 A N -0.806 122.130 122.820 0.194 0.000 1.940 26 A HA -0.226 4.082 4.320 -0.019 0.000 0.219 26 A C 2.145 179.836 177.584 0.178 0.000 1.176 26 A CA 1.862 54.026 52.037 0.212 0.000 0.631 26 A CB -0.675 18.454 19.000 0.214 0.000 0.814 26 A HN 0.601 nan 8.150 nan 0.000 0.446 27 N N -1.099 117.682 118.700 0.135 0.000 2.142 27 N HA -0.162 4.566 4.740 -0.019 0.000 0.186 27 N C 1.642 177.179 175.510 0.046 0.000 1.023 27 N CA 1.361 54.475 53.050 0.107 0.000 0.852 27 N CB -0.400 38.084 38.487 -0.005 0.000 0.998 27 N HN 0.774 nan 8.380 nan 0.000 0.424 28 W N 1.174 122.467 121.300 -0.011 0.000 2.358 28 W HA -0.012 4.634 4.660 -0.022 0.000 0.303 28 W C 2.408 178.934 176.519 0.012 0.000 1.208 28 W CA 0.233 57.542 57.345 -0.059 0.000 1.274 28 W CB -0.100 29.313 29.460 -0.080 0.000 1.138 28 W HN 0.015 nan 8.180 nan 0.000 0.515 29 M N -1.026 118.719 119.600 0.242 0.000 2.132 29 M HA -0.178 4.291 4.480 -0.019 0.000 0.263 29 M C 2.186 178.442 176.300 -0.075 0.000 1.065 29 M CA 1.130 56.512 55.300 0.137 0.000 1.122 29 M CB -1.864 30.837 32.600 0.168 0.000 1.365 29 M HN 0.182 nan 8.290 nan 0.000 0.411 30 c N 0.670 119.054 118.600 -0.360 0.000 2.429 30 c HA -0.163 4.396 4.570 -0.019 0.000 0.277 30 c C 2.827 176.858 174.090 -0.100 0.000 1.262 30 c CA 0.875 56.763 56.329 -0.735 0.000 1.733 30 c CB -1.215 40.989 42.510 -0.510 0.000 2.010 30 c HN 0.525 nan 8.230 nan 0.000 0.483 31 L N 1.849 123.114 121.223 0.070 0.000 2.017 31 L HA 0.051 4.379 4.340 -0.019 0.000 0.208 31 L C 2.646 179.545 176.870 0.049 0.000 1.073 31 L CA 2.585 57.484 54.840 0.098 0.000 0.745 31 L CB -0.855 41.183 42.059 -0.035 0.000 0.894 31 L HN 0.330 nan 8.230 nan 0.000 0.432 32 A N -0.690 122.191 122.820 0.102 0.000 1.933 32 A HA -0.215 4.094 4.320 -0.019 0.000 0.218 32 A C 2.415 179.921 177.584 -0.130 0.000 1.175 32 A CA 1.768 53.803 52.037 -0.004 0.000 0.628 32 A CB -0.645 18.348 19.000 -0.011 0.000 0.814 32 A HN 0.434 nan 8.150 nan 0.000 0.444 33 K N -0.756 119.496 120.400 -0.247 0.000 2.026 33 K HA -0.185 4.123 4.320 -0.019 0.000 0.208 33 K C 1.787 177.939 176.600 -0.747 0.000 1.048 33 K CA 1.780 57.587 56.287 -0.800 0.000 0.929 33 K CB -0.386 31.644 32.500 -0.782 0.000 0.713 33 K HN 0.699 nan 8.250 nan 0.000 0.439 34 W N 1.471 122.691 121.300 -0.134 0.000 2.518 34 W HA -0.014 4.633 4.660 -0.023 0.000 0.273 34 W C 2.290 178.778 176.519 -0.051 0.000 1.247 34 W CA -0.046 57.252 57.345 -0.077 0.000 1.288 34 W CB 0.159 29.590 29.460 -0.048 0.000 1.107 34 W HN 0.118 nan 8.180 nan 0.000 0.586 35 E N -0.178 120.076 120.200 0.091 0.000 2.051 35 E HA -0.107 4.232 4.350 -0.019 0.000 0.189 35 E C 2.010 178.622 176.600 0.020 0.000 0.979 35 E CA 1.852 58.301 56.400 0.082 0.000 0.803 35 E CB -0.550 29.181 29.700 0.051 0.000 0.761 35 E HN 0.301 nan 8.360 nan 0.000 0.451 36 S N -2.137 113.520 115.700 -0.073 0.000 2.687 36 S HA 0.325 4.783 4.470 -0.019 0.000 0.247 36 S C 1.318 175.827 174.600 -0.152 0.000 1.050 36 S CA 0.462 58.613 58.200 -0.082 0.000 1.063 36 S CB 1.042 64.197 63.200 -0.075 0.000 1.039 36 S HN 0.257 nan 8.310 nan 0.000 0.580 37 G N 1.486 110.095 108.800 -0.317 0.000 2.221 37 G HA2 -0.307 3.642 3.960 -0.019 0.000 0.265 37 G HA3 -0.307 3.642 3.960 -0.019 0.000 0.265 37 G C 0.236 174.922 174.900 -0.356 0.000 1.041 37 G CA 0.085 44.901 45.100 -0.474 0.000 0.807 37 G HN 0.890 nan 8.290 nan 0.000 0.502 38 Y N -3.094 117.135 120.300 -0.118 0.000 4.177 38 Y HA -0.205 4.334 4.550 -0.020 0.000 0.227 38 Y C 0.814 176.729 175.900 0.025 0.000 1.154 38 Y CA 0.445 58.495 58.100 -0.082 0.000 1.887 38 Y CB -2.298 36.153 38.460 -0.015 0.000 1.594 38 Y HN 0.767 nan 8.280 nan 0.000 0.668 39 N N 0.809 119.563 118.700 0.090 0.000 2.444 39 N HA 0.310 5.038 4.740 -0.019 0.000 0.262 39 N C 0.941 176.489 175.510 0.063 0.000 0.974 39 N CA 0.282 53.383 53.050 0.085 0.000 0.933 39 N CB 1.206 39.713 38.487 0.033 0.000 1.137 39 N HN 0.209 nan 8.380 nan 0.000 0.498 40 T N 1.042 115.658 114.554 0.103 0.000 3.035 40 T HA 0.010 4.348 4.350 -0.019 0.000 0.268 40 T C 1.294 176.037 174.700 0.073 0.000 1.109 40 T CA 0.840 62.990 62.100 0.082 0.000 1.119 40 T CB -0.031 68.914 68.868 0.128 0.000 0.900 40 T HN 0.454 nan 8.240 nan 0.000 0.503 41 R N 1.153 121.691 120.500 0.063 0.000 2.297 41 R HA 0.416 4.745 4.340 -0.019 0.000 0.197 41 R C 1.040 177.379 176.300 0.064 0.000 0.943 41 R CA 0.223 56.362 56.100 0.065 0.000 1.038 41 R CB -0.150 30.177 30.300 0.045 0.000 0.957 41 R HN 0.463 nan 8.270 nan 0.000 0.484 42 A N 2.215 125.065 122.820 0.051 0.000 2.561 42 A HA 0.060 4.369 4.320 -0.019 0.000 0.251 42 A C 0.423 178.030 177.584 0.038 0.000 1.062 42 A CA 0.558 52.618 52.037 0.037 0.000 0.761 42 A CB -0.103 18.911 19.000 0.024 0.000 0.986 42 A HN 0.286 nan 8.150 nan 0.000 0.510 43 T N 0.186 114.741 114.554 0.002 0.000 2.893 43 T HA 0.619 4.957 4.350 -0.019 0.000 0.293 43 T C -0.806 173.859 174.700 -0.059 0.000 1.027 43 T CA -0.856 61.194 62.100 -0.084 0.000 0.988 43 T CB 1.541 70.329 68.868 -0.132 0.000 1.043 43 T HN 0.683 nan 8.240 nan 0.000 0.461 44 N N 1.342 119.989 118.700 -0.088 0.000 2.558 44 N HA 0.318 5.047 4.740 -0.019 0.000 0.285 44 N C -1.788 173.719 175.510 -0.004 0.000 1.112 44 N CA -0.713 52.328 53.050 -0.014 0.000 0.857 44 N CB 1.043 39.538 38.487 0.013 0.000 1.376 44 N HN 0.751 nan 8.380 nan 0.000 0.526 45 Y N 3.330 123.578 120.300 -0.086 0.000 2.335 45 Y HA 0.394 4.952 4.550 0.013 0.000 0.331 45 Y C -0.487 175.398 175.900 -0.026 0.000 1.094 45 Y CA -0.530 57.530 58.100 -0.067 0.000 1.253 45 Y CB 0.636 39.067 38.460 -0.050 0.000 1.203 45 Y HN 0.480 nan 8.280 nan 0.000 0.508 46 N N 6.345 124.640 118.700 -0.675 0.000 2.678 46 N HA 0.234 4.962 4.740 -0.019 0.000 0.231 46 N C 0.523 175.508 175.510 -0.875 0.000 1.038 46 N CA 0.340 53.068 53.050 -0.536 0.000 0.932 46 N CB 1.600 39.929 38.487 -0.263 0.000 1.176 46 N HN 0.870 nan 8.380 nan 0.000 0.511 47 A N 2.110 124.487 122.820 -0.739 0.000 1.978 47 A HA -0.111 4.197 4.320 -0.019 0.000 0.220 47 A C 2.108 179.565 177.584 -0.211 0.000 1.170 47 A CA 1.952 53.724 52.037 -0.442 0.000 0.636 47 A CB -0.668 18.298 19.000 -0.057 0.000 0.810 47 A HN 0.605 nan 8.150 nan 0.000 0.448 48 G N -0.023 108.674 108.800 -0.171 0.000 2.448 48 G HA2 -0.172 3.776 3.960 -0.019 0.000 0.219 48 G HA3 -0.172 3.776 3.960 -0.019 0.000 0.219 48 G C 1.029 175.878 174.900 -0.086 0.000 1.127 48 G CA 1.454 46.499 45.100 -0.092 0.000 0.766 48 G HN 0.722 nan 8.290 nan 0.000 0.552 49 D N -1.837 118.485 120.400 -0.130 0.000 2.527 49 D HA 0.055 4.683 4.640 -0.019 0.000 0.224 49 D C 0.972 177.223 176.300 -0.082 0.000 1.217 49 D CA -0.490 53.458 54.000 -0.087 0.000 0.819 49 D CB -0.145 40.615 40.800 -0.067 0.000 1.061 49 D HN 0.199 nan 8.370 nan 0.000 0.515 50 R N -0.038 120.387 120.500 -0.125 0.000 3.776 50 R HA -0.137 4.192 4.340 -0.019 0.000 0.312 50 R C -0.251 176.094 176.300 0.076 0.000 1.181 50 R CA 0.998 57.114 56.100 0.028 0.000 0.836 50 R CB -2.602 27.748 30.300 0.084 0.000 1.324 50 R HN 0.501 nan 8.270 nan 0.000 0.501 51 S N -1.698 113.972 115.700 -0.051 0.000 2.677 51 S HA 0.809 5.267 4.470 -0.019 0.000 0.304 51 S C -0.079 174.558 174.600 0.062 0.000 1.108 51 S CA -0.645 57.580 58.200 0.042 0.000 0.944 51 S CB 3.010 66.205 63.200 -0.008 0.000 1.127 51 S HN 0.062 nan 8.310 nan 0.000 0.511 52 T N 1.457 116.087 114.554 0.128 0.000 2.912 52 T HA 0.532 4.870 4.350 -0.019 0.000 0.299 52 T C -1.834 172.832 174.700 -0.056 0.000 1.052 52 T CA -0.698 61.396 62.100 -0.010 0.000 0.996 52 T CB 1.486 70.260 68.868 -0.156 0.000 1.070 52 T HN 0.630 nan 8.240 nan 0.000 0.465 53 D N 1.527 121.854 120.400 -0.121 0.000 2.193 53 D HA 0.418 5.046 4.640 -0.019 0.000 0.244 53 D C -0.941 175.288 176.300 -0.119 0.000 1.064 53 D CA -0.037 53.988 54.000 0.042 0.000 0.845 53 D CB 1.098 41.965 40.800 0.112 0.000 1.148 53 D HN 0.416 nan 8.370 nan 0.000 0.464 54 Y N 0.400 120.802 120.300 0.169 0.000 2.409 54 Y HA 0.501 5.033 4.550 -0.029 0.000 0.343 54 Y C 1.200 177.176 175.900 0.127 0.000 0.973 54 Y CA -0.398 57.784 58.100 0.137 0.000 1.064 54 Y CB 2.051 40.588 38.460 0.129 0.000 1.207 54 Y HN 0.636 nan 8.280 nan 0.000 0.452 55 G N 1.098 110.042 108.800 0.240 0.000 2.698 55 G HA2 -0.295 3.653 3.960 -0.019 0.000 0.233 55 G HA3 -0.295 3.653 3.960 -0.019 0.000 0.233 55 G C 0.812 175.732 174.900 0.033 0.000 1.352 55 G CA -0.096 45.082 45.100 0.131 0.000 0.879 55 G HN 0.658 nan 8.290 nan 0.000 0.567 56 T N 0.098 114.590 114.554 -0.103 0.000 2.653 56 T HA -0.171 4.167 4.350 -0.019 0.000 0.268 56 T C 1.893 176.336 174.700 -0.429 0.000 1.035 56 T CA 2.707 64.594 62.100 -0.354 0.000 1.154 56 T CB -0.266 68.187 68.868 -0.691 0.000 0.862 56 T HN 0.435 nan 8.240 nan 0.000 0.441 57 F N 0.916 120.882 119.950 0.026 0.000 2.727 57 F HA 0.309 4.823 4.527 -0.022 0.000 0.302 57 F C 0.917 176.829 175.800 0.187 0.000 1.097 57 F CA -0.526 57.466 58.000 -0.013 0.000 1.330 57 F CB -0.422 38.561 39.000 -0.028 0.000 1.084 57 F HN -0.046 nan 8.300 nan 0.000 0.578 58 Q N 1.101 121.080 119.800 0.299 0.000 2.447 58 Q HA -0.213 4.116 4.340 -0.019 0.000 0.348 58 Q C -0.192 176.090 176.000 0.470 0.000 1.421 58 Q CA 0.591 56.594 55.803 0.333 0.000 0.978 58 Q CB -1.728 27.179 28.738 0.281 0.000 1.191 58 Q HN 0.467 nan 8.270 nan 0.000 0.371 59 I N 1.318 122.162 120.570 0.456 0.000 2.441 59 I HA 0.063 4.222 4.170 -0.019 0.000 0.287 59 I C 1.314 177.705 176.117 0.457 0.000 1.049 59 I CA -0.136 61.424 61.300 0.434 0.000 1.381 59 I CB 0.635 38.846 38.000 0.351 0.000 1.409 59 I HN 0.206 nan 8.210 nan 0.000 0.523 60 N N 4.308 123.301 118.700 0.488 0.000 2.497 60 N HA -0.023 4.706 4.740 -0.019 0.000 0.271 60 N C 0.897 176.638 175.510 0.386 0.000 1.142 60 N CA -0.025 53.286 53.050 0.435 0.000 0.965 60 N CB 1.330 40.063 38.487 0.411 0.000 1.077 60 N HN 0.712 nan 8.380 nan 0.000 0.462 61 S N 3.687 119.571 115.700 0.308 0.000 2.561 61 S HA -0.000 4.458 4.470 -0.019 0.000 0.225 61 S C 1.608 176.211 174.600 0.006 0.000 0.977 61 S CA 0.068 58.394 58.200 0.210 0.000 0.926 61 S CB 0.039 63.432 63.200 0.322 0.000 0.769 61 S HN 0.601 nan 8.310 nan 0.000 0.533 62 R N -0.038 120.384 120.500 -0.131 0.000 2.093 62 R HA 0.059 4.387 4.340 -0.019 0.000 0.224 62 R C 0.783 176.672 176.300 -0.685 0.000 1.101 62 R CA 1.326 57.134 56.100 -0.486 0.000 0.979 62 R CB -0.093 29.722 30.300 -0.808 0.000 0.877 62 R HN 0.663 nan 8.270 nan 0.000 0.441 63 Y N -3.789 116.330 120.300 -0.302 0.000 2.452 63 Y HA 0.117 4.664 4.550 -0.005 0.000 0.262 63 Y C 1.374 176.802 175.900 -0.787 0.000 1.089 63 Y CA -0.610 57.094 58.100 -0.659 0.000 1.262 63 Y CB -0.042 37.770 38.460 -1.080 0.000 1.236 63 Y HN -0.009 nan 8.280 nan 0.000 0.512 64 W N -0.059 121.313 121.300 0.120 0.000 2.699 64 W HA 0.275 4.920 4.660 -0.025 0.000 0.267 64 W C 0.565 177.076 176.519 -0.012 0.000 1.182 64 W CA 0.083 57.457 57.345 0.047 0.000 1.453 64 W CB 0.114 29.622 29.460 0.079 0.000 1.054 64 W HN -0.022 nan 8.180 nan 0.000 0.595 65 c N -0.183 118.533 118.600 0.193 0.000 2.848 65 c HA 0.688 5.246 4.570 -0.019 0.000 0.317 65 c C -0.488 173.602 174.090 0.001 0.000 1.260 65 c CA -1.291 55.077 56.329 0.065 0.000 1.656 65 c CB 0.923 43.453 42.510 0.034 0.000 2.174 65 c HN 0.204 nan 8.230 nan 0.000 0.479 66 N N 0.854 119.533 118.700 -0.034 0.000 2.425 66 N HA 0.444 5.173 4.740 -0.019 0.000 0.268 66 N C 0.063 175.540 175.510 -0.055 0.000 0.991 66 N CA -0.089 52.941 53.050 -0.033 0.000 0.931 66 N CB 1.049 39.524 38.487 -0.020 0.000 1.130 66 N HN 0.866 nan 8.380 nan 0.000 0.493 67 D N 2.104 122.493 120.400 -0.018 0.000 2.469 67 D HA 0.197 4.826 4.640 -0.019 0.000 0.213 67 D C 1.123 177.439 176.300 0.027 0.000 1.135 67 D CA 0.267 54.267 54.000 -0.001 0.000 0.834 67 D CB -0.305 40.550 40.800 0.091 0.000 1.009 67 D HN 0.681 nan 8.370 nan 0.000 0.507 68 G N 1.831 110.642 108.800 0.017 0.000 2.184 68 G HA2 -0.396 3.552 3.960 -0.019 0.000 0.264 68 G HA3 -0.396 3.552 3.960 -0.019 0.000 0.264 68 G C 0.839 175.752 174.900 0.023 0.000 0.975 68 G CA 0.834 45.944 45.100 0.015 0.000 0.642 68 G HN 0.640 nan 8.290 nan 0.000 0.536 69 K N -0.615 119.810 120.400 0.041 0.000 2.469 69 K HA 0.382 4.690 4.320 -0.019 0.000 0.204 69 K C -0.048 176.586 176.600 0.057 0.000 1.047 69 K CA 0.164 56.478 56.287 0.045 0.000 1.072 69 K CB 0.640 33.169 32.500 0.048 0.000 0.863 69 K HN 0.162 nan 8.250 nan 0.000 0.530 70 T N 3.817 118.397 114.554 0.044 0.000 2.758 70 T HA 0.332 4.671 4.350 -0.019 0.000 0.285 70 T C -2.676 172.012 174.700 -0.019 0.000 0.981 70 T CA -1.609 60.507 62.100 0.026 0.000 0.965 70 T CB 1.530 70.413 68.868 0.025 0.000 0.927 70 T HN 0.014 nan 8.240 nan 0.000 0.448 71 P HA 0.276 nan 4.420 nan 0.000 0.268 71 P C 1.032 178.285 177.300 -0.080 0.000 1.204 71 P CA 0.490 63.567 63.100 -0.038 0.000 0.768 71 P CB 0.322 32.006 31.700 -0.026 0.000 0.842 72 G N 1.960 110.717 108.800 -0.073 0.000 2.168 72 G HA2 -0.186 3.762 3.960 -0.019 0.000 0.257 72 G HA3 -0.186 3.762 3.960 -0.019 0.000 0.257 72 G C 0.504 175.315 174.900 -0.148 0.000 0.997 72 G CA -0.023 45.019 45.100 -0.097 0.000 0.708 72 G HN 0.865 nan 8.290 nan 0.000 0.520 73 A N -1.050 121.688 122.820 -0.137 0.000 2.531 73 A HA 0.565 4.874 4.320 -0.019 0.000 0.236 73 A C 1.462 178.965 177.584 -0.135 0.000 1.062 73 A CA 0.911 52.850 52.037 -0.163 0.000 0.760 73 A CB 0.740 19.683 19.000 -0.096 0.000 0.995 73 A HN 1.017 nan 8.150 nan 0.000 0.501 74 V N 1.684 121.499 119.914 -0.165 0.000 3.212 74 V HA 0.030 4.138 4.120 -0.019 0.000 0.244 74 V C 1.039 177.052 176.094 -0.136 0.000 1.151 74 V CA 0.992 63.216 62.300 -0.125 0.000 1.119 74 V CB -0.947 30.799 31.823 -0.129 0.000 0.838 74 V HN 1.095 nan 8.190 nan 0.000 0.470 75 N N 0.177 118.780 118.700 -0.163 0.000 2.738 75 N HA -0.238 4.491 4.740 -0.019 0.000 0.249 75 N C 0.777 176.022 175.510 -0.441 0.000 1.047 75 N CA 0.830 53.764 53.050 -0.194 0.000 0.707 75 N CB -0.984 37.429 38.487 -0.124 0.000 0.937 75 N HN 0.509 nan 8.380 nan 0.000 0.545 76 A N -0.784 121.852 122.820 -0.306 0.000 1.972 76 A HA -0.126 4.183 4.320 -0.019 0.000 0.219 76 A C 2.343 179.808 177.584 -0.198 0.000 1.169 76 A CA 1.560 53.442 52.037 -0.258 0.000 0.635 76 A CB -0.464 18.456 19.000 -0.134 0.000 0.810 76 A HN 0.677 nan 8.150 nan 0.000 0.446 77 c N -1.863 116.725 118.600 -0.021 0.000 2.618 77 c HA 0.223 4.782 4.570 -0.019 0.000 0.264 77 c C 0.623 174.733 174.090 0.033 0.000 1.334 77 c CA 0.083 56.458 56.329 0.078 0.000 1.731 77 c CB -1.965 40.641 42.510 0.160 0.000 1.852 77 c HN 0.797 nan 8.230 nan 0.000 0.566 78 H N -0.749 118.379 119.070 0.096 0.000 2.677 78 H HA -0.145 4.401 4.556 -0.017 0.000 0.321 78 H C -0.408 174.947 175.328 0.046 0.000 1.171 78 H CA 0.461 56.543 56.048 0.057 0.000 1.139 78 H CB -1.490 28.300 29.762 0.047 0.000 1.515 78 H HN 0.467 nan 8.280 nan 0.000 0.423 79 L N -0.048 121.211 121.223 0.060 0.000 2.434 79 L HA 0.429 4.757 4.340 -0.019 0.000 0.260 79 L C 0.201 177.073 176.870 0.004 0.000 0.983 79 L CA -0.887 53.978 54.840 0.043 0.000 0.820 79 L CB 2.205 44.291 42.059 0.044 0.000 1.361 79 L HN 0.260 nan 8.230 nan 0.000 0.410 80 S N 0.048 115.741 115.700 -0.012 0.000 2.565 80 S HA 0.070 4.528 4.470 -0.019 0.000 0.276 80 S C 1.119 175.651 174.600 -0.112 0.000 1.326 80 S CA -0.630 57.539 58.200 -0.052 0.000 1.045 80 S CB 1.050 64.227 63.200 -0.039 0.000 0.918 80 S HN 0.744 nan 8.310 nan 0.000 0.505 81 c N 3.387 121.850 118.600 -0.228 0.000 2.419 81 c HA -0.029 4.529 4.570 -0.019 0.000 0.281 81 c C 3.052 176.899 174.090 -0.405 0.000 1.336 81 c CA 1.113 57.143 56.329 -0.499 0.000 1.770 81 c CB -1.767 40.096 42.510 -1.078 0.000 1.929 81 c HN 1.005 nan 8.230 nan 0.000 0.509 82 S N 0.815 116.383 115.700 -0.221 0.000 2.400 82 S HA -0.149 4.310 4.470 -0.019 0.000 0.232 82 S C 2.011 176.585 174.600 -0.043 0.000 1.025 82 S CA 1.482 59.627 58.200 -0.092 0.000 0.993 82 S CB -0.251 62.923 63.200 -0.043 0.000 0.808 82 S HN 0.650 nan 8.310 nan 0.000 0.478 83 A N 0.882 123.676 122.820 -0.043 0.000 2.070 83 A HA 0.103 4.411 4.320 -0.019 0.000 0.220 83 A C 1.839 179.434 177.584 0.018 0.000 1.159 83 A CA 1.062 53.096 52.037 -0.005 0.000 0.656 83 A CB -0.533 18.467 19.000 0.001 0.000 0.800 83 A HN 0.612 nan 8.150 nan 0.000 0.453 84 L N -0.982 120.250 121.223 0.015 0.000 2.612 84 L HA 0.182 4.510 4.340 -0.019 0.000 0.230 84 L C 1.058 177.989 176.870 0.102 0.000 1.140 84 L CA 0.028 54.911 54.840 0.072 0.000 0.896 84 L CB -0.074 42.049 42.059 0.108 0.000 1.065 84 L HN 0.297 nan 8.230 nan 0.000 0.447 85 L N -0.886 120.388 121.223 0.084 0.000 2.808 85 L HA 0.211 4.539 4.340 -0.019 0.000 0.246 85 L C 0.627 177.539 176.870 0.070 0.000 1.153 85 L CA -0.108 54.793 54.840 0.102 0.000 0.956 85 L CB 0.210 42.346 42.059 0.128 0.000 1.270 85 L HN 0.306 nan 8.230 nan 0.000 0.528 86 Q N 0.050 119.885 119.800 0.057 0.000 2.382 86 Q HA 0.034 4.362 4.340 -0.019 0.000 0.229 86 Q C 0.120 176.154 176.000 0.057 0.000 1.006 86 Q CA -0.442 55.389 55.803 0.046 0.000 0.916 86 Q CB 1.213 29.974 28.738 0.037 0.000 1.235 86 Q HN 0.008 nan 8.270 nan 0.000 0.512 87 D N 0.220 120.642 120.400 0.037 0.000 2.224 87 D HA -0.089 4.540 4.640 -0.019 0.000 0.205 87 D C 0.173 176.520 176.300 0.078 0.000 0.965 87 D CA 0.871 54.888 54.000 0.028 0.000 0.852 87 D CB -0.019 40.761 40.800 -0.034 0.000 0.947 87 D HN 0.312 nan 8.370 nan 0.000 0.494 88 N N 1.200 119.937 118.700 0.061 0.000 2.402 88 N HA 0.013 4.741 4.740 -0.019 0.000 0.252 88 N C 0.806 176.362 175.510 0.078 0.000 1.118 88 N CA -0.141 52.951 53.050 0.070 0.000 0.945 88 N CB 0.222 38.731 38.487 0.037 0.000 1.147 88 N HN 0.138 nan 8.380 nan 0.000 0.495 89 I N 0.984 121.614 120.570 0.100 0.000 3.646 89 I HA 0.185 4.343 4.170 -0.019 0.000 0.301 89 I C 1.453 177.581 176.117 0.017 0.000 1.276 89 I CA -0.100 61.230 61.300 0.050 0.000 1.254 89 I CB -0.159 37.833 38.000 -0.013 0.000 1.020 89 I HN 0.333 nan 8.210 nan 0.000 0.473 90 A N 1.945 124.772 122.820 0.011 0.000 1.908 90 A HA -0.225 4.083 4.320 -0.019 0.000 0.218 90 A C 1.915 179.490 177.584 -0.015 0.000 1.181 90 A CA 2.287 54.316 52.037 -0.015 0.000 0.627 90 A CB -0.573 18.422 19.000 -0.009 0.000 0.818 90 A HN 0.489 nan 8.150 nan 0.000 0.445 91 D N -0.126 120.279 120.400 0.008 0.000 2.117 91 D HA -0.003 4.626 4.640 -0.019 0.000 0.198 91 D C 2.278 178.594 176.300 0.026 0.000 0.982 91 D CA 1.495 55.504 54.000 0.015 0.000 0.828 91 D CB -0.548 40.267 40.800 0.026 0.000 0.967 91 D HN 0.415 nan 8.370 nan 0.000 0.464 92 A N 0.701 123.556 122.820 0.059 0.000 1.940 92 A HA -0.152 4.157 4.320 -0.019 0.000 0.219 92 A C 2.522 180.170 177.584 0.106 0.000 1.176 92 A CA 1.245 53.360 52.037 0.130 0.000 0.631 92 A CB -0.767 18.332 19.000 0.166 0.000 0.814 92 A HN 0.150 nan 8.150 nan 0.000 0.446 93 V N -0.336 119.592 119.914 0.023 0.000 2.358 93 V HA -0.224 3.884 4.120 -0.019 0.000 0.246 93 V C 3.034 178.969 176.094 -0.264 0.000 1.047 93 V CA 1.893 64.092 62.300 -0.169 0.000 1.035 93 V CB -1.061 30.646 31.823 -0.194 0.000 0.658 93 V HN 0.619 nan 8.190 nan 0.000 0.452 94 A N -1.505 121.221 122.820 -0.157 0.000 1.969 94 A HA -0.266 4.042 4.320 -0.019 0.000 0.218 94 A C 2.366 179.878 177.584 -0.119 0.000 1.169 94 A CA 1.961 53.910 52.037 -0.147 0.000 0.635 94 A CB -0.992 17.968 19.000 -0.067 0.000 0.810 94 A HN 0.607 nan 8.150 nan 0.000 0.445 95 c N -1.042 117.514 118.600 -0.074 0.000 2.486 95 c HA 0.260 4.818 4.570 -0.019 0.000 0.279 95 c C 3.150 177.153 174.090 -0.145 0.000 1.302 95 c CA 0.899 57.200 56.329 -0.047 0.000 1.720 95 c CB -1.177 41.354 42.510 0.035 0.000 2.030 95 c HN 0.671 nan 8.230 nan 0.000 0.490 96 A N 0.257 122.976 122.820 -0.167 0.000 1.972 96 A HA -0.175 4.133 4.320 -0.019 0.000 0.219 96 A C 2.177 179.668 177.584 -0.154 0.000 1.169 96 A CA 1.719 53.645 52.037 -0.185 0.000 0.635 96 A CB -0.532 18.098 19.000 -0.617 0.000 0.810 96 A HN 0.760 nan 8.150 nan 0.000 0.446 97 K N -0.968 119.252 120.400 -0.300 0.000 2.097 97 K HA -0.142 4.167 4.320 -0.019 0.000 0.205 97 K C 2.320 178.924 176.600 0.007 0.000 1.050 97 K CA 1.393 57.509 56.287 -0.286 0.000 0.938 97 K CB -0.109 32.000 32.500 -0.653 0.000 0.718 97 K HN 0.320 nan 8.250 nan 0.000 0.442 98 R N 1.268 121.729 120.500 -0.066 0.000 2.075 98 R HA -0.079 4.249 4.340 -0.019 0.000 0.232 98 R C 1.854 178.053 176.300 -0.168 0.000 1.126 98 R CA 1.308 57.400 56.100 -0.013 0.000 0.963 98 R CB -0.762 29.563 30.300 0.042 0.000 0.858 98 R HN -0.043 nan 8.270 nan 0.000 0.435 99 V N 0.758 120.339 119.914 -0.555 0.000 2.287 99 V HA -0.234 3.875 4.120 -0.019 0.000 0.248 99 V C 2.237 178.122 176.094 -0.349 0.000 1.053 99 V CA 1.896 63.593 62.300 -1.006 0.000 1.027 99 V CB -0.701 30.414 31.823 -1.180 0.000 0.646 99 V HN 0.445 nan 8.190 nan 0.000 0.447 100 V N -1.421 118.437 119.914 -0.093 0.000 3.444 100 V HA -0.002 4.106 4.120 -0.019 0.000 0.271 100 V C 2.016 178.135 176.094 0.042 0.000 1.188 100 V CA 1.206 63.515 62.300 0.015 0.000 1.168 100 V CB -1.016 30.892 31.823 0.140 0.000 0.810 100 V HN 0.449 nan 8.190 nan 0.000 0.500 101 R N 0.360 120.901 120.500 0.068 0.000 2.310 101 R HA 0.166 4.494 4.340 -0.019 0.000 0.202 101 R C 0.037 176.367 176.300 0.051 0.000 0.933 101 R CA 0.120 56.263 56.100 0.072 0.000 1.054 101 R CB -0.084 30.284 30.300 0.114 0.000 0.985 101 R HN 0.529 nan 8.270 nan 0.000 0.489 102 D N 0.543 120.974 120.400 0.051 0.000 2.383 102 D HA 0.060 4.688 4.640 -0.019 0.000 0.248 102 D C -1.165 175.135 176.300 0.000 0.000 1.170 102 D CA -1.905 52.126 54.000 0.052 0.000 0.977 102 D CB 0.701 41.558 40.800 0.095 0.000 1.120 102 D HN -0.150 nan 8.370 nan 0.000 0.481 103 P HA -0.235 nan 4.420 nan 0.000 0.216 103 P C 0.684 177.962 177.300 -0.037 0.000 1.157 103 P CA 1.786 64.872 63.100 -0.023 0.000 0.880 103 P CB 0.251 31.938 31.700 -0.022 0.000 0.791 104 Q N -0.377 119.397 119.800 -0.044 0.000 2.291 104 Q HA 0.147 4.476 4.340 -0.019 0.000 0.205 104 Q C 1.699 177.645 176.000 -0.089 0.000 0.970 104 Q CA 1.010 56.780 55.803 -0.055 0.000 0.876 104 Q CB -1.413 27.292 28.738 -0.055 0.000 0.935 104 Q HN 0.376 nan 8.270 nan 0.000 0.455 105 G N 1.221 109.959 108.800 -0.103 0.000 2.550 105 G HA2 -0.394 3.554 3.960 -0.019 0.000 0.277 105 G HA3 -0.394 3.554 3.960 -0.019 0.000 0.277 105 G C 0.666 175.452 174.900 -0.189 0.000 1.190 105 G CA 0.117 45.129 45.100 -0.147 0.000 0.971 105 G HN 0.441 nan 8.290 nan 0.000 0.559 106 I N 1.625 121.985 120.570 -0.350 0.000 2.614 106 I HA 0.066 4.224 4.170 -0.019 0.000 0.258 106 I C 2.580 178.564 176.117 -0.222 0.000 1.189 106 I CA 1.784 62.817 61.300 -0.445 0.000 1.462 106 I CB -0.257 37.033 38.000 -1.183 0.000 1.092 106 I HN 0.488 nan 8.210 nan 0.000 0.442 107 R N 0.214 120.610 120.500 -0.174 0.000 2.285 107 R HA -0.017 4.311 4.340 -0.019 0.000 0.213 107 R C 2.184 178.544 176.300 0.099 0.000 1.068 107 R CA 0.762 56.929 56.100 0.111 0.000 1.004 107 R CB -0.343 30.018 30.300 0.102 0.000 0.873 107 R HN 0.478 nan 8.270 nan 0.000 0.467 108 A N 0.449 123.248 122.820 -0.034 0.000 2.076 108 A HA -0.135 4.174 4.320 -0.019 0.000 0.220 108 A C 0.376 177.875 177.584 -0.142 0.000 1.160 108 A CA 0.639 52.569 52.037 -0.178 0.000 0.653 108 A CB -0.130 18.602 19.000 -0.446 0.000 0.801 108 A HN 0.287 nan 8.150 nan 0.000 0.455 109 W N 0.359 121.708 121.300 0.081 0.000 2.308 109 W HA 0.384 5.031 4.660 -0.023 0.000 0.311 109 W C 0.671 177.296 176.519 0.177 0.000 1.088 109 W CA -0.837 56.591 57.345 0.138 0.000 1.309 109 W CB 1.019 30.576 29.460 0.161 0.000 1.229 109 W HN 0.017 nan 8.180 nan 0.000 0.427 110 V N 3.691 123.787 119.914 0.304 0.000 2.332 110 V HA -0.343 3.766 4.120 -0.019 0.000 0.248 110 V C 2.360 178.567 176.094 0.188 0.000 1.055 110 V CA 2.532 64.954 62.300 0.203 0.000 1.038 110 V CB -1.214 30.686 31.823 0.128 0.000 0.651 110 V HN 0.689 nan 8.190 nan 0.000 0.450 111 A N -0.773 122.184 122.820 0.229 0.000 1.978 111 A HA -0.294 4.014 4.320 -0.019 0.000 0.220 111 A C 1.927 179.574 177.584 0.106 0.000 1.170 111 A CA 2.049 54.174 52.037 0.146 0.000 0.636 111 A CB -0.893 18.234 19.000 0.210 0.000 0.810 111 A HN 0.764 nan 8.150 nan 0.000 0.448 112 W N 0.623 121.980 121.300 0.095 0.000 2.355 112 W HA -0.171 4.476 4.660 -0.022 0.000 0.309 112 W C 2.276 178.794 176.519 -0.002 0.000 1.206 112 W CA 1.950 59.318 57.345 0.037 0.000 1.284 112 W CB -0.229 29.271 29.460 0.066 0.000 1.145 112 W HN 0.259 nan 8.180 nan 0.000 0.502 113 R N 0.171 120.676 120.500 0.009 0.000 2.091 113 R HA -0.192 4.137 4.340 -0.019 0.000 0.238 113 R C 1.962 178.104 176.300 -0.264 0.000 1.136 113 R CA 2.010 58.012 56.100 -0.164 0.000 0.959 113 R CB -0.703 29.631 30.300 0.057 0.000 0.856 113 R HN 0.188 nan 8.270 nan 0.000 0.437 114 N N 0.103 118.687 118.700 -0.193 0.000 2.207 114 N HA -0.073 4.655 4.740 -0.019 0.000 0.182 114 N C 1.077 176.386 175.510 -0.335 0.000 1.020 114 N CA 1.179 54.094 53.050 -0.224 0.000 0.858 114 N CB 0.084 38.467 38.487 -0.172 0.000 0.991 114 N HN 0.286 nan 8.380 nan 0.000 0.427 115 R N -1.171 119.070 120.500 -0.432 0.000 2.476 115 R HA 0.373 4.701 4.340 -0.019 0.000 0.276 115 R C 0.618 176.662 176.300 -0.428 0.000 0.941 115 R CA 0.073 55.826 56.100 -0.579 0.000 1.088 115 R CB 0.351 29.952 30.300 -1.164 0.000 1.216 115 R HN 0.192 nan 8.270 nan 0.000 0.533 116 c N -0.264 118.029 118.600 -0.512 0.000 2.709 116 c HA 0.107 4.665 4.570 -0.019 0.000 0.504 116 c C 1.051 174.759 174.090 -0.638 0.000 1.338 116 c CA -0.299 55.733 56.329 -0.494 0.000 2.606 116 c CB -0.058 42.107 42.510 -0.576 0.000 3.196 116 c HN 0.415 nan 8.230 nan 0.000 0.538 117 Q N 2.230 121.303 119.800 -1.211 0.000 2.269 117 Q HA -0.023 4.305 4.340 -0.019 0.000 0.300 117 Q C -0.012 175.730 176.000 -0.430 0.000 1.070 117 Q CA 1.115 56.288 55.803 -1.050 0.000 0.957 117 Q CB -0.183 27.849 28.738 -1.176 0.000 1.131 117 Q HN 0.694 nan 8.270 nan 0.000 0.377 118 N N 1.666 120.237 118.700 -0.215 0.000 2.741 118 N HA -0.230 4.498 4.740 -0.019 0.000 0.251 118 N C -0.980 174.478 175.510 -0.085 0.000 1.112 118 N CA 0.718 53.706 53.050 -0.103 0.000 0.750 118 N CB -0.463 37.966 38.487 -0.098 0.000 1.119 118 N HN 0.576 nan 8.380 nan 0.000 0.561 119 R N 0.260 120.709 120.500 -0.086 0.000 2.856 119 R HA 0.320 4.648 4.340 -0.019 0.000 0.258 119 R C -0.635 175.682 176.300 0.029 0.000 1.066 119 R CA -0.855 55.224 56.100 -0.034 0.000 1.045 119 R CB 0.706 30.980 30.300 -0.044 0.000 1.178 119 R HN -0.037 nan 8.270 nan 0.000 0.499 120 D N 1.761 122.187 120.400 0.045 0.000 2.393 120 D HA 0.071 4.699 4.640 -0.019 0.000 0.232 120 D C 0.566 176.936 176.300 0.117 0.000 1.192 120 D CA -0.225 53.812 54.000 0.062 0.000 0.882 120 D CB 1.023 41.842 40.800 0.032 0.000 1.038 120 D HN 0.372 nan 8.370 nan 0.000 0.499 121 V N 2.475 122.499 119.914 0.184 0.000 3.271 121 V HA 0.252 4.361 4.120 -0.019 0.000 0.327 121 V C 1.899 178.172 176.094 0.298 0.000 1.389 121 V CA -0.332 62.191 62.300 0.372 0.000 1.156 121 V CB -0.133 31.943 31.823 0.421 0.000 1.103 121 V HN 0.407 nan 8.190 nan 0.000 0.453 122 R N 1.705 122.287 120.500 0.136 0.000 2.096 122 R HA -0.220 4.108 4.340 -0.019 0.000 0.235 122 R C 2.168 178.497 176.300 0.049 0.000 1.127 122 R CA 2.397 58.554 56.100 0.094 0.000 0.968 122 R CB -0.085 30.247 30.300 0.053 0.000 0.861 122 R HN 0.787 nan 8.270 nan 0.000 0.440 123 Q N -0.987 118.780 119.800 -0.054 0.000 2.368 123 Q HA -0.170 4.158 4.340 -0.019 0.000 0.210 123 Q C 1.273 177.161 176.000 -0.187 0.000 0.982 123 Q CA 1.620 57.328 55.803 -0.157 0.000 0.884 123 Q CB -0.665 27.930 28.738 -0.239 0.000 0.933 123 Q HN 0.456 nan 8.270 nan 0.000 0.460 124 Y N -0.434 119.919 120.300 0.088 0.000 2.373 124 Y HA 0.019 4.558 4.550 -0.018 0.000 0.293 124 Y C 1.737 177.675 175.900 0.064 0.000 1.129 124 Y CA 0.611 58.769 58.100 0.098 0.000 1.226 124 Y CB 0.373 38.914 38.460 0.134 0.000 1.000 124 Y HN 0.013 nan 8.280 nan 0.000 0.549 125 V N -0.802 119.215 119.914 0.171 0.000 3.605 125 V HA 0.054 4.162 4.120 -0.019 0.000 0.284 125 V C 0.367 176.497 176.094 0.060 0.000 1.386 125 V CA -0.022 62.343 62.300 0.108 0.000 1.053 125 V CB -0.094 31.800 31.823 0.119 0.000 0.857 125 V HN 0.111 nan 8.190 nan 0.000 0.436 126 Q N 0.793 120.618 119.800 0.042 0.000 2.247 126 Q HA 0.230 4.558 4.340 -0.019 0.000 0.288 126 Q C 1.437 177.446 176.000 0.015 0.000 1.079 126 Q CA 1.250 57.066 55.803 0.021 0.000 0.932 126 Q CB 0.374 29.114 28.738 0.003 0.000 1.133 126 Q HN 0.616 nan 8.270 nan 0.000 0.377 127 G N 2.173 110.982 108.800 0.015 0.000 2.179 127 G HA2 -0.336 3.613 3.960 -0.019 0.000 0.260 127 G HA3 -0.336 3.613 3.960 -0.019 0.000 0.260 127 G C 0.864 175.770 174.900 0.011 0.000 0.977 127 G CA 0.246 45.352 45.100 0.011 0.000 0.641 127 G HN 0.673 nan 8.290 nan 0.000 0.533 128 c N 1.128 119.736 118.600 0.014 0.000 2.522 128 c HA 0.487 5.046 4.570 -0.019 0.000 0.271 128 c C 2.306 176.402 174.090 0.009 0.000 1.425 128 c CA 0.535 56.869 56.329 0.009 0.000 1.751 128 c CB -1.175 41.340 42.510 0.008 0.000 1.775 128 c HN 2.110 nan 8.230 nan 0.000 0.557 129 G N 1.034 109.842 108.800 0.012 0.000 2.295 129 G HA2 -0.162 3.786 3.960 -0.019 0.000 0.287 129 G HA3 -0.162 3.786 3.960 -0.019 0.000 0.287 129 G C -0.158 174.750 174.900 0.013 0.000 1.055 129 G CA 0.494 45.601 45.100 0.012 0.000 0.922 129 G HN 0.438 nan 8.290 nan 0.000 0.503 130 V N 0.000 119.925 119.914 0.018 0.000 2.409 130 V HA 0.000 4.108 4.120 -0.019 0.000 0.244 130 V CA 0.000 62.312 62.300 0.020 0.000 1.235 130 V CB 0.000 31.834 31.823 0.019 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556