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 133l_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNHcQNRD 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 0.000 176.591 176.600 -0.015 0.000 0.988 1 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 1 K CB 0.000 32.392 32.500 -0.181 0.000 1.064 2 V N 2.996 122.896 119.914 -0.024 0.000 2.328 2 V HA 0.444 4.567 4.120 0.005 0.000 0.278 2 V C -0.570 175.550 176.094 0.044 0.000 1.021 2 V CA -0.502 61.839 62.300 0.068 0.000 0.838 2 V CB 0.076 31.929 31.823 0.051 0.000 0.999 2 V HN 0.606 nan 8.190 nan 0.000 0.447 3 F N 2.518 122.466 119.950 -0.003 0.000 2.450 3 F HA 0.280 4.810 4.527 0.004 0.000 0.339 3 F C 1.166 176.923 175.800 -0.071 0.000 1.146 3 F CA 0.015 57.976 58.000 -0.066 0.000 1.267 3 F CB 0.568 39.481 39.000 -0.144 0.000 1.178 3 F HN 0.476 nan 8.300 nan 0.000 0.585 4 E N 1.537 121.784 120.200 0.078 0.000 2.318 4 E HA 0.168 4.521 4.350 0.005 0.000 0.265 4 E C 1.044 177.577 176.600 -0.113 0.000 1.069 4 E CA -0.600 55.807 56.400 0.011 0.000 0.893 4 E CB 1.137 30.837 29.700 -0.001 0.000 1.076 4 E HN 0.548 nan 8.360 nan 0.000 0.414 5 R N 1.137 121.538 120.500 -0.165 0.000 2.097 5 R HA -0.193 4.151 4.340 0.005 0.000 0.236 5 R C 1.889 178.077 176.300 -0.187 0.000 1.135 5 R CA 2.164 58.085 56.100 -0.298 0.000 0.934 5 R CB -0.405 29.854 30.300 -0.068 0.000 0.846 5 R HN 0.625 nan 8.270 nan 0.000 0.431 6 c N 0.525 119.080 118.600 -0.076 0.000 2.446 6 c HA -0.003 4.570 4.570 0.005 0.000 0.279 6 c C 2.497 176.569 174.090 -0.029 0.000 1.366 6 c CA 0.499 56.803 56.329 -0.042 0.000 1.763 6 c CB -0.733 41.767 42.510 -0.015 0.000 1.929 6 c HN 0.651 nan 8.230 nan 0.000 0.509 7 E N 0.803 120.999 120.200 -0.007 0.000 2.058 7 E HA -0.250 4.104 4.350 0.005 0.000 0.194 7 E C 2.055 178.709 176.600 0.090 0.000 0.997 7 E CA 1.233 57.669 56.400 0.060 0.000 0.801 7 E CB -0.195 29.559 29.700 0.090 0.000 0.746 7 E HN 0.492 nan 8.360 nan 0.000 0.450 8 L N 0.918 122.141 121.223 -0.000 0.000 2.056 8 L HA -0.041 4.302 4.340 0.005 0.000 0.207 8 L C 2.291 179.036 176.870 -0.208 0.000 1.078 8 L CA 2.129 56.806 54.840 -0.272 0.000 0.749 8 L CB -0.806 40.901 42.059 -0.587 0.000 0.901 8 L HN 0.188 nan 8.230 nan 0.000 0.433 9 A N -0.341 122.397 122.820 -0.138 0.000 1.908 9 A HA -0.231 4.092 4.320 0.005 0.000 0.218 9 A C 2.435 179.995 177.584 -0.040 0.000 1.181 9 A CA 1.852 53.850 52.037 -0.066 0.000 0.627 9 A CB -0.557 18.429 19.000 -0.023 0.000 0.818 9 A HN 0.501 nan 8.150 nan 0.000 0.445 10 R N -1.075 119.409 120.500 -0.027 0.000 2.096 10 R HA -0.085 4.258 4.340 0.005 0.000 0.235 10 R C 2.264 178.553 176.300 -0.018 0.000 1.127 10 R CA 1.754 57.847 56.100 -0.011 0.000 0.968 10 R CB -0.689 29.612 30.300 0.002 0.000 0.861 10 R HN 0.551 nan 8.270 nan 0.000 0.440 11 T N 1.659 116.199 114.554 -0.024 0.000 2.708 11 T HA -0.078 4.276 4.350 0.005 0.000 0.266 11 T C 1.904 176.556 174.700 -0.081 0.000 1.037 11 T CA 1.008 63.091 62.100 -0.029 0.000 1.146 11 T CB -0.129 68.740 68.868 0.001 0.000 0.865 11 T HN 0.128 nan 8.240 nan 0.000 0.435 12 L N 0.787 121.936 121.223 -0.123 0.000 2.046 12 L HA -0.089 4.254 4.340 0.005 0.000 0.208 12 L C 2.770 179.576 176.870 -0.106 0.000 1.077 12 L CA 1.305 56.057 54.840 -0.147 0.000 0.747 12 L CB -0.527 41.441 42.059 -0.152 0.000 0.896 12 L HN 0.225 nan 8.230 nan 0.000 0.432 13 K N 0.601 120.969 120.400 -0.053 0.000 2.032 13 K HA -0.249 4.075 4.320 0.005 0.000 0.209 13 K C 2.330 178.915 176.600 -0.026 0.000 1.048 13 K CA 1.565 57.840 56.287 -0.021 0.000 0.927 13 K CB -0.095 32.404 32.500 -0.000 0.000 0.712 13 K HN 0.138 nan 8.250 nan 0.000 0.441 14 R N 0.455 120.938 120.500 -0.029 0.000 2.091 14 R HA -0.076 4.268 4.340 0.005 0.000 0.238 14 R C 2.069 178.347 176.300 -0.038 0.000 1.136 14 R CA 1.365 57.450 56.100 -0.024 0.000 0.959 14 R CB -0.163 30.126 30.300 -0.018 0.000 0.856 14 R HN 0.261 nan 8.270 nan 0.000 0.437 15 L N -0.379 120.804 121.223 -0.066 0.000 2.627 15 L HA 0.150 4.494 4.340 0.005 0.000 0.233 15 L C 0.932 177.731 176.870 -0.117 0.000 1.144 15 L CA 0.475 55.259 54.840 -0.093 0.000 0.892 15 L CB 0.338 42.322 42.059 -0.124 0.000 1.039 15 L HN 0.535 nan 8.230 nan 0.000 0.442 16 G N -0.627 108.125 108.800 -0.080 0.000 2.137 16 G HA2 -0.268 3.695 3.960 0.005 0.000 0.237 16 G HA3 -0.268 3.695 3.960 0.005 0.000 0.237 16 G C 0.746 175.619 174.900 -0.046 0.000 1.002 16 G CA 0.123 45.198 45.100 -0.040 0.000 0.702 16 G HN 0.143 nan 8.290 nan 0.000 0.515 17 M N 0.195 119.718 119.600 -0.129 0.000 2.514 17 M HA 0.148 4.632 4.480 0.005 0.000 0.258 17 M C 0.841 177.213 176.300 0.120 0.000 1.119 17 M CA 0.266 55.446 55.300 -0.200 0.000 1.111 17 M CB -0.452 31.787 32.600 -0.602 0.000 1.390 17 M HN 0.276 nan 8.290 nan 0.000 0.475 18 D N 1.010 121.483 120.400 0.120 0.000 2.346 18 D HA 0.333 4.976 4.640 0.005 0.000 0.260 18 D C 1.136 177.552 176.300 0.192 0.000 1.252 18 D CA 1.223 55.332 54.000 0.183 0.000 0.895 18 D CB 0.201 41.068 40.800 0.112 0.000 1.097 18 D HN 0.546 nan 8.370 nan 0.000 0.489 19 G N 3.493 112.431 108.800 0.230 0.000 2.141 19 G HA2 -0.321 3.643 3.960 0.005 0.000 0.242 19 G HA3 -0.321 3.643 3.960 0.005 0.000 0.242 19 G C 0.169 175.168 174.900 0.165 0.000 0.982 19 G CA 0.134 45.324 45.100 0.150 0.000 0.662 19 G HN 0.592 nan 8.290 nan 0.000 0.527 20 Y N 1.036 121.447 120.300 0.186 0.000 2.544 20 Y HA 0.418 4.971 4.550 0.005 0.000 0.330 20 Y C 1.352 177.333 175.900 0.136 0.000 1.136 20 Y CA 0.250 58.446 58.100 0.160 0.000 1.417 20 Y CB 0.458 39.032 38.460 0.191 0.000 1.229 20 Y HN 0.322 nan 8.280 nan 0.000 0.532 21 R N 4.248 124.443 120.500 -0.508 0.000 3.502 21 R HA -0.207 4.136 4.340 0.005 0.000 0.266 21 R C 0.854 177.072 176.300 -0.137 0.000 1.077 21 R CA 0.949 56.859 56.100 -0.316 0.000 0.718 21 R CB -1.796 28.349 30.300 -0.257 0.000 1.120 21 R HN 1.436 nan 8.270 nan 0.000 0.457 22 G N -1.549 107.197 108.800 -0.090 0.000 2.162 22 G HA2 -0.326 3.637 3.960 0.005 0.000 0.260 22 G HA3 -0.326 3.637 3.960 0.005 0.000 0.260 22 G C 0.293 175.160 174.900 -0.056 0.000 0.976 22 G CA 0.261 45.326 45.100 -0.058 0.000 0.655 22 G HN 0.436 nan 8.290 nan 0.000 0.533 23 I N 2.397 122.939 120.570 -0.047 0.000 2.312 23 I HA 0.399 4.572 4.170 0.005 0.000 0.290 23 I C 1.150 177.253 176.117 -0.023 0.000 1.008 23 I CA -0.305 60.895 61.300 -0.166 0.000 1.226 23 I CB 1.539 39.242 38.000 -0.495 0.000 1.371 23 I HN 0.311 nan 8.210 nan 0.000 0.468 24 S N 6.050 121.739 115.700 -0.018 0.000 2.584 24 S HA 0.196 4.669 4.470 0.005 0.000 0.270 24 S C 1.228 175.940 174.600 0.187 0.000 1.346 24 S CA -0.622 57.633 58.200 0.092 0.000 1.018 24 S CB 1.180 64.428 63.200 0.080 0.000 0.899 24 S HN 0.676 nan 8.310 nan 0.000 0.542 25 L N 1.432 122.808 121.223 0.255 0.000 2.043 25 L HA -0.182 4.161 4.340 0.005 0.000 0.212 25 L C 2.935 179.958 176.870 0.256 0.000 1.075 25 L CA 2.012 57.036 54.840 0.308 0.000 0.752 25 L CB -1.205 40.964 42.059 0.182 0.000 0.891 25 L HN 1.012 nan 8.230 nan 0.000 0.432 26 A N -0.285 122.650 122.820 0.192 0.000 1.978 26 A HA -0.245 4.078 4.320 0.005 0.000 0.220 26 A C 1.954 179.634 177.584 0.161 0.000 1.170 26 A CA 1.937 54.095 52.037 0.202 0.000 0.636 26 A CB -0.562 18.560 19.000 0.203 0.000 0.810 26 A HN 0.519 nan 8.150 nan 0.000 0.448 27 N N -1.140 117.633 118.700 0.122 0.000 2.142 27 N HA -0.155 4.588 4.740 0.005 0.000 0.186 27 N C 1.597 177.134 175.510 0.044 0.000 1.023 27 N CA 1.335 54.450 53.050 0.109 0.000 0.852 27 N CB -0.414 38.070 38.487 -0.004 0.000 0.998 27 N HN 0.779 nan 8.380 nan 0.000 0.424 28 W N 1.049 122.361 121.300 0.019 0.000 2.363 28 W HA 0.013 4.675 4.660 0.004 0.000 0.296 28 W C 2.372 178.912 176.519 0.036 0.000 1.212 28 W CA 0.161 57.492 57.345 -0.024 0.000 1.260 28 W CB -0.090 29.352 29.460 -0.031 0.000 1.131 28 W HN 0.008 nan 8.180 nan 0.000 0.530 29 M N -0.899 118.849 119.600 0.247 0.000 2.099 29 M HA -0.183 4.300 4.480 0.005 0.000 0.262 29 M C 2.241 178.505 176.300 -0.061 0.000 1.067 29 M CA 1.175 56.565 55.300 0.150 0.000 1.124 29 M CB -1.910 30.793 32.600 0.171 0.000 1.353 29 M HN 0.163 nan 8.290 nan 0.000 0.410 30 c N 0.795 119.179 118.600 -0.359 0.000 2.401 30 c HA -0.194 4.379 4.570 0.005 0.000 0.276 30 c C 2.854 176.924 174.090 -0.032 0.000 1.233 30 c CA 1.169 57.148 56.329 -0.583 0.000 1.753 30 c CB -1.264 41.025 42.510 -0.368 0.000 2.029 30 c HN 0.537 nan 8.230 nan 0.000 0.478 31 L N 1.843 123.128 121.223 0.103 0.000 2.005 31 L HA 0.104 4.447 4.340 0.005 0.000 0.207 31 L C 2.644 179.551 176.870 0.062 0.000 1.072 31 L CA 2.644 57.556 54.840 0.120 0.000 0.744 31 L CB -1.022 41.029 42.059 -0.014 0.000 0.895 31 L HN 0.310 nan 8.230 nan 0.000 0.433 32 A N -0.474 122.410 122.820 0.106 0.000 1.972 32 A HA -0.245 4.078 4.320 0.005 0.000 0.219 32 A C 2.285 179.750 177.584 -0.198 0.000 1.169 32 A CA 1.905 53.937 52.037 -0.009 0.000 0.635 32 A CB -0.630 18.368 19.000 -0.004 0.000 0.810 32 A HN 0.507 nan 8.150 nan 0.000 0.446 33 K N -0.546 119.654 120.400 -0.334 0.000 1.991 33 K HA -0.183 4.140 4.320 0.005 0.000 0.212 33 K C 1.529 177.677 176.600 -0.752 0.000 1.049 33 K CA 2.090 57.862 56.287 -0.859 0.000 0.932 33 K CB -0.736 31.331 32.500 -0.721 0.000 0.717 33 K HN 0.608 nan 8.250 nan 0.000 0.441 34 W N 0.982 122.121 121.300 -0.267 0.000 2.678 34 W HA 0.058 4.720 4.660 0.003 0.000 0.256 34 W C 2.017 178.433 176.519 -0.172 0.000 1.280 34 W CA 0.112 57.288 57.345 -0.281 0.000 1.345 34 W CB 0.272 29.514 29.460 -0.363 0.000 1.118 34 W HN 0.166 nan 8.180 nan 0.000 0.629 35 E N -0.360 119.859 120.200 0.031 0.000 2.060 35 E HA -0.092 4.261 4.350 0.005 0.000 0.189 35 E C 1.998 178.596 176.600 -0.003 0.000 0.974 35 E CA 1.754 58.186 56.400 0.054 0.000 0.808 35 E CB -0.362 29.372 29.700 0.056 0.000 0.768 35 E HN 0.289 nan 8.360 nan 0.000 0.453 36 S N -2.357 113.286 115.700 -0.096 0.000 2.817 36 S HA 0.305 4.778 4.470 0.005 0.000 0.262 36 S C 1.275 175.774 174.600 -0.167 0.000 1.051 36 S CA 0.490 58.634 58.200 -0.093 0.000 1.185 36 S CB 0.932 64.092 63.200 -0.066 0.000 1.152 36 S HN 0.228 nan 8.310 nan 0.000 0.653 37 G N 1.473 110.068 108.800 -0.342 0.000 2.249 37 G HA2 -0.307 3.656 3.960 0.005 0.000 0.273 37 G HA3 -0.307 3.656 3.960 0.005 0.000 0.273 37 G C 0.225 174.921 174.900 -0.341 0.000 1.036 37 G CA 0.110 44.927 45.100 -0.472 0.000 0.824 37 G HN 0.990 nan 8.290 nan 0.000 0.504 38 Y N -3.152 117.075 120.300 -0.121 0.000 3.929 38 Y HA -0.199 4.354 4.550 0.006 0.000 0.225 38 Y C 0.782 176.679 175.900 -0.007 0.000 1.200 38 Y CA 0.466 58.507 58.100 -0.098 0.000 1.791 38 Y CB -2.242 36.195 38.460 -0.039 0.000 1.561 38 Y HN 0.706 nan 8.280 nan 0.000 0.657 39 N N 0.754 119.493 118.700 0.066 0.000 2.444 39 N HA 0.292 5.035 4.740 0.005 0.000 0.262 39 N C 0.943 176.484 175.510 0.051 0.000 0.974 39 N CA 0.231 53.323 53.050 0.071 0.000 0.933 39 N CB 1.171 39.674 38.487 0.027 0.000 1.137 39 N HN 0.222 nan 8.380 nan 0.000 0.498 40 T N 1.202 115.809 114.554 0.088 0.000 3.007 40 T HA -0.055 4.298 4.350 0.005 0.000 0.270 40 T C 1.201 175.942 174.700 0.070 0.000 1.107 40 T CA 1.013 63.155 62.100 0.070 0.000 1.118 40 T CB -0.057 68.876 68.868 0.109 0.000 0.889 40 T HN 0.508 nan 8.240 nan 0.000 0.506 41 R N 1.155 121.692 120.500 0.061 0.000 2.300 41 R HA 0.501 4.844 4.340 0.005 0.000 0.199 41 R C 1.075 177.411 176.300 0.061 0.000 0.920 41 R CA 0.180 56.318 56.100 0.063 0.000 1.046 41 R CB 0.008 30.334 30.300 0.043 0.000 0.984 41 R HN 0.415 nan 8.270 nan 0.000 0.493 42 A N 2.006 124.856 122.820 0.049 0.000 2.548 42 A HA 0.146 4.469 4.320 0.005 0.000 0.247 42 A C 0.325 177.927 177.584 0.030 0.000 1.067 42 A CA 0.453 52.511 52.037 0.034 0.000 0.757 42 A CB -0.051 18.963 19.000 0.024 0.000 0.996 42 A HN 0.294 nan 8.150 nan 0.000 0.504 43 T N 0.218 114.768 114.554 -0.007 0.000 2.912 43 T HA 0.602 4.955 4.350 0.005 0.000 0.299 43 T C -0.818 173.845 174.700 -0.062 0.000 1.052 43 T CA -0.857 61.185 62.100 -0.096 0.000 0.996 43 T CB 1.486 70.266 68.868 -0.147 0.000 1.070 43 T HN 0.705 nan 8.240 nan 0.000 0.465 44 N N 1.098 119.751 118.700 -0.079 0.000 2.461 44 N HA 0.422 5.165 4.740 0.005 0.000 0.284 44 N C -1.675 173.844 175.510 0.014 0.000 1.049 44 N CA -0.755 52.292 53.050 -0.005 0.000 0.889 44 N CB 1.245 39.743 38.487 0.018 0.000 1.365 44 N HN 0.756 nan 8.380 nan 0.000 0.499 45 Y N 3.324 123.584 120.300 -0.068 0.000 2.310 45 Y HA 0.471 5.023 4.550 0.004 0.000 0.326 45 Y C -0.781 175.108 175.900 -0.018 0.000 1.151 45 Y CA -0.662 57.406 58.100 -0.053 0.000 1.195 45 Y CB 0.887 39.323 38.460 -0.039 0.000 1.210 45 Y HN 0.507 nan 8.280 nan 0.000 0.483 46 N N 5.405 123.690 118.700 -0.692 0.000 2.564 46 N HA 0.299 5.042 4.740 0.005 0.000 0.248 46 N C 0.100 175.154 175.510 -0.760 0.000 0.986 46 N CA 0.140 52.897 53.050 -0.488 0.000 0.921 46 N CB 1.850 40.196 38.487 -0.236 0.000 1.136 46 N HN 0.858 nan 8.380 nan 0.000 0.509 47 A N 1.887 124.331 122.820 -0.626 0.000 2.015 47 A HA -0.018 4.306 4.320 0.005 0.000 0.219 47 A C 2.025 179.497 177.584 -0.187 0.000 1.163 47 A CA 1.740 53.527 52.037 -0.417 0.000 0.646 47 A CB -0.482 18.459 19.000 -0.099 0.000 0.806 47 A HN 0.627 nan 8.150 nan 0.000 0.448 48 G N 0.239 108.948 108.800 -0.152 0.000 2.432 48 G HA2 -0.179 3.784 3.960 0.005 0.000 0.219 48 G HA3 -0.179 3.784 3.960 0.005 0.000 0.219 48 G C 1.029 175.883 174.900 -0.078 0.000 1.135 48 G CA 1.397 46.447 45.100 -0.083 0.000 0.767 48 G HN 0.706 nan 8.290 nan 0.000 0.550 49 D N -1.687 118.643 120.400 -0.116 0.000 2.527 49 D HA 0.044 4.687 4.640 0.005 0.000 0.224 49 D C 0.840 177.092 176.300 -0.079 0.000 1.217 49 D CA -0.472 53.479 54.000 -0.081 0.000 0.819 49 D CB -0.158 40.601 40.800 -0.068 0.000 1.061 49 D HN 0.224 nan 8.370 nan 0.000 0.515 50 R N 0.209 120.641 120.500 -0.113 0.000 3.770 50 R HA -0.141 4.202 4.340 0.005 0.000 0.305 50 R C -0.173 176.178 176.300 0.086 0.000 1.184 50 R CA 1.009 57.126 56.100 0.029 0.000 0.823 50 R CB -2.739 27.617 30.300 0.094 0.000 1.285 50 R HN 0.498 nan 8.270 nan 0.000 0.499 51 S N -1.312 114.361 115.700 -0.046 0.000 2.648 51 S HA 0.771 5.245 4.470 0.005 0.000 0.305 51 S C -0.001 174.640 174.600 0.068 0.000 1.094 51 S CA -0.616 57.606 58.200 0.037 0.000 0.983 51 S CB 2.966 66.150 63.200 -0.028 0.000 1.101 51 S HN 0.089 nan 8.310 nan 0.000 0.514 52 T N 1.548 116.180 114.554 0.130 0.000 2.900 52 T HA 0.509 4.862 4.350 0.005 0.000 0.295 52 T C -1.701 172.958 174.700 -0.069 0.000 1.044 52 T CA -0.747 61.354 62.100 0.003 0.000 0.995 52 T CB 1.393 70.212 68.868 -0.083 0.000 1.072 52 T HN 0.651 nan 8.240 nan 0.000 0.473 53 D N 1.604 121.928 120.400 -0.126 0.000 2.193 53 D HA 0.359 5.002 4.640 0.005 0.000 0.244 53 D C -0.963 175.245 176.300 -0.153 0.000 1.064 53 D CA -0.094 53.919 54.000 0.022 0.000 0.845 53 D CB 1.387 42.255 40.800 0.112 0.000 1.148 53 D HN 0.435 nan 8.370 nan 0.000 0.464 54 Y N 0.388 120.795 120.300 0.178 0.000 2.364 54 Y HA 0.485 5.039 4.550 0.007 0.000 0.340 54 Y C 1.157 177.141 175.900 0.141 0.000 0.975 54 Y CA -0.213 57.974 58.100 0.145 0.000 1.089 54 Y CB 2.081 40.623 38.460 0.136 0.000 1.192 54 Y HN 0.671 nan 8.280 nan 0.000 0.454 55 G N 2.024 110.966 108.800 0.236 0.000 2.681 55 G HA2 -0.300 3.663 3.960 0.005 0.000 0.220 55 G HA3 -0.300 3.663 3.960 0.005 0.000 0.220 55 G C 0.583 175.512 174.900 0.049 0.000 1.353 55 G CA -0.070 45.115 45.100 0.142 0.000 0.872 55 G HN 0.841 nan 8.290 nan 0.000 0.557 56 I N -0.928 119.592 120.570 -0.083 0.000 2.361 56 I HA 0.041 4.215 4.170 0.005 0.000 0.251 56 I C 1.979 177.879 176.117 -0.361 0.000 1.133 56 I CA 1.799 62.932 61.300 -0.278 0.000 1.413 56 I CB -0.137 37.575 38.000 -0.479 0.000 1.073 56 I HN 0.368 nan 8.210 nan 0.000 0.424 57 F N 0.872 120.839 119.950 0.029 0.000 2.695 57 F HA 0.225 4.755 4.527 0.006 0.000 0.303 57 F C 0.708 176.607 175.800 0.164 0.000 1.091 57 F CA -0.483 57.515 58.000 -0.004 0.000 1.300 57 F CB -0.335 38.670 39.000 0.008 0.000 1.071 57 F HN -0.001 nan 8.300 nan 0.000 0.578 58 Q N 1.121 121.114 119.800 0.321 0.000 2.437 58 Q HA -0.215 4.128 4.340 0.005 0.000 0.354 58 Q C -0.264 176.027 176.000 0.485 0.000 1.402 58 Q CA 0.659 56.667 55.803 0.342 0.000 1.020 58 Q CB -1.705 27.202 28.738 0.282 0.000 1.220 58 Q HN 0.460 nan 8.270 nan 0.000 0.368 59 I N 1.144 122.002 120.570 0.480 0.000 2.395 59 I HA 0.121 4.294 4.170 0.005 0.000 0.289 59 I C 1.196 177.600 176.117 0.479 0.000 1.023 59 I CA -0.228 61.355 61.300 0.472 0.000 1.350 59 I CB 0.835 39.071 38.000 0.392 0.000 1.409 59 I HN 0.172 nan 8.210 nan 0.000 0.507 60 N N 3.804 122.811 118.700 0.512 0.000 2.514 60 N HA 0.004 4.748 4.740 0.005 0.000 0.277 60 N C 0.973 176.698 175.510 0.359 0.000 1.126 60 N CA -0.047 53.254 53.050 0.419 0.000 0.978 60 N CB 1.289 40.005 38.487 0.382 0.000 1.106 60 N HN 0.698 nan 8.380 nan 0.000 0.461 61 S N 3.308 119.178 115.700 0.283 0.000 2.555 61 S HA -0.075 4.399 4.470 0.005 0.000 0.230 61 S C 1.705 176.289 174.600 -0.026 0.000 0.978 61 S CA 0.274 58.583 58.200 0.181 0.000 0.934 61 S CB 0.062 63.428 63.200 0.277 0.000 0.766 61 S HN 0.687 nan 8.310 nan 0.000 0.533 62 R N 0.088 120.473 120.500 -0.191 0.000 2.062 62 R HA -0.030 4.313 4.340 0.005 0.000 0.229 62 R C 1.405 177.311 176.300 -0.656 0.000 1.128 62 R CA 1.601 57.397 56.100 -0.506 0.000 0.960 62 R CB -0.231 29.556 30.300 -0.855 0.000 0.855 62 R HN 0.552 nan 8.270 nan 0.000 0.432 63 Y N -2.593 117.493 120.300 -0.357 0.000 2.500 63 Y HA 0.104 4.657 4.550 0.005 0.000 0.284 63 Y C 1.425 176.840 175.900 -0.810 0.000 1.118 63 Y CA 0.223 57.858 58.100 -0.776 0.000 1.241 63 Y CB -0.092 37.558 38.460 -1.351 0.000 1.171 63 Y HN 0.081 nan 8.280 nan 0.000 0.540 64 W N -0.950 120.422 121.300 0.120 0.000 2.798 64 W HA 0.252 4.915 4.660 0.005 0.000 0.260 64 W C 0.499 177.023 176.519 0.008 0.000 1.165 64 W CA 0.037 57.417 57.345 0.059 0.000 1.501 64 W CB -0.064 29.449 29.460 0.089 0.000 1.023 64 W HN -0.072 nan 8.180 nan 0.000 0.615 65 c N 0.199 118.929 118.600 0.216 0.000 2.719 65 c HA 0.719 5.292 4.570 0.005 0.000 0.327 65 c C -0.429 173.666 174.090 0.009 0.000 1.238 65 c CA -1.141 55.241 56.329 0.088 0.000 1.727 65 c CB 0.957 43.508 42.510 0.069 0.000 2.256 65 c HN 0.218 nan 8.230 nan 0.000 0.489 66 N N 0.768 119.448 118.700 -0.033 0.000 2.417 66 N HA 0.436 5.179 4.740 0.005 0.000 0.274 66 N C -0.095 175.379 175.510 -0.061 0.000 0.987 66 N CA -0.177 52.849 53.050 -0.039 0.000 0.912 66 N CB 1.201 39.668 38.487 -0.034 0.000 1.177 66 N HN 0.863 nan 8.380 nan 0.000 0.490 67 D N 2.165 122.546 120.400 -0.031 0.000 2.431 67 D HA 0.209 4.853 4.640 0.005 0.000 0.213 67 D C 1.180 177.487 176.300 0.012 0.000 1.130 67 D CA 0.246 54.234 54.000 -0.019 0.000 0.834 67 D CB -0.306 40.528 40.800 0.058 0.000 0.985 67 D HN 0.709 nan 8.370 nan 0.000 0.504 68 G N 1.982 110.785 108.800 0.005 0.000 2.302 68 G HA2 -0.429 3.535 3.960 0.005 0.000 0.263 68 G HA3 -0.429 3.535 3.960 0.005 0.000 0.263 68 G C 0.944 175.853 174.900 0.015 0.000 0.995 68 G CA 0.844 45.947 45.100 0.006 0.000 0.622 68 G HN 0.624 nan 8.290 nan 0.000 0.538 69 K N -0.117 120.303 120.400 0.033 0.000 2.414 69 K HA 0.413 4.737 4.320 0.005 0.000 0.204 69 K C -0.102 176.529 176.600 0.053 0.000 1.026 69 K CA 0.290 56.600 56.287 0.039 0.000 1.108 69 K CB 0.549 33.073 32.500 0.040 0.000 0.855 69 K HN 0.189 nan 8.250 nan 0.000 0.517 70 T N 4.456 119.034 114.554 0.040 0.000 2.756 70 T HA 0.297 4.651 4.350 0.005 0.000 0.290 70 T C -2.567 172.120 174.700 -0.021 0.000 0.985 70 T CA -1.564 60.550 62.100 0.023 0.000 0.955 70 T CB 1.492 70.371 68.868 0.018 0.000 0.930 70 T HN 0.135 nan 8.240 nan 0.000 0.451 71 P HA 0.228 nan 4.420 nan 0.000 0.268 71 P C 0.956 178.210 177.300 -0.077 0.000 1.204 71 P CA 0.260 63.336 63.100 -0.039 0.000 0.768 71 P CB 0.481 32.166 31.700 -0.024 0.000 0.842 72 G N 1.703 110.458 108.800 -0.076 0.000 2.155 72 G HA2 -0.193 3.770 3.960 0.005 0.000 0.257 72 G HA3 -0.193 3.770 3.960 0.005 0.000 0.257 72 G C 0.462 175.274 174.900 -0.147 0.000 0.983 72 G CA 0.098 45.137 45.100 -0.102 0.000 0.676 72 G HN 0.917 nan 8.290 nan 0.000 0.528 73 A N -0.480 122.257 122.820 -0.138 0.000 2.546 73 A HA 0.567 4.890 4.320 0.005 0.000 0.243 73 A C 1.509 179.005 177.584 -0.146 0.000 1.063 73 A CA 0.782 52.721 52.037 -0.164 0.000 0.757 73 A CB 0.613 19.549 19.000 -0.107 0.000 0.991 73 A HN 1.076 nan 8.150 nan 0.000 0.503 74 V N 2.136 121.940 119.914 -0.184 0.000 2.825 74 V HA -0.014 4.109 4.120 0.005 0.000 0.246 74 V C 1.155 177.139 176.094 -0.182 0.000 1.068 74 V CA 0.895 63.102 62.300 -0.156 0.000 1.088 74 V CB -1.372 30.353 31.823 -0.164 0.000 0.733 74 V HN 1.083 nan 8.190 nan 0.000 0.468 75 N N 0.366 118.950 118.700 -0.194 0.000 2.696 75 N HA -0.251 4.492 4.740 0.005 0.000 0.256 75 N C 0.745 176.024 175.510 -0.385 0.000 1.031 75 N CA 0.787 53.716 53.050 -0.202 0.000 0.730 75 N CB -0.953 37.435 38.487 -0.165 0.000 0.894 75 N HN 0.537 nan 8.380 nan 0.000 0.544 76 A N -0.523 122.153 122.820 -0.240 0.000 2.019 76 A HA -0.110 4.213 4.320 0.005 0.000 0.219 76 A C 2.359 179.966 177.584 0.039 0.000 1.164 76 A CA 1.483 53.437 52.037 -0.139 0.000 0.644 76 A CB -0.465 18.566 19.000 0.053 0.000 0.805 76 A HN 0.701 nan 8.150 nan 0.000 0.449 77 c N -1.864 116.836 118.600 0.167 0.000 2.562 77 c HA 0.188 4.761 4.570 0.005 0.000 0.266 77 c C 0.689 174.898 174.090 0.199 0.000 1.382 77 c CA 0.206 56.664 56.329 0.215 0.000 1.742 77 c CB -1.924 40.711 42.510 0.209 0.000 1.812 77 c HN 0.804 nan 8.230 nan 0.000 0.559 78 H N -0.995 118.135 119.070 0.101 0.000 2.692 78 H HA -0.140 4.419 4.556 0.005 0.000 0.316 78 H C -0.411 174.946 175.328 0.047 0.000 1.176 78 H CA 0.504 56.588 56.048 0.060 0.000 1.142 78 H CB -1.608 28.185 29.762 0.051 0.000 1.475 78 H HN 0.463 nan 8.280 nan 0.000 0.423 79 L N 0.107 121.381 121.223 0.086 0.000 2.401 79 L HA 0.401 4.744 4.340 0.005 0.000 0.266 79 L C 0.335 177.213 176.870 0.013 0.000 0.991 79 L CA -0.863 54.012 54.840 0.058 0.000 0.818 79 L CB 2.097 44.195 42.059 0.064 0.000 1.321 79 L HN 0.277 nan 8.230 nan 0.000 0.413 80 S N 0.558 116.253 115.700 -0.007 0.000 2.562 80 S HA 0.009 4.482 4.470 0.005 0.000 0.281 80 S C 1.165 175.699 174.600 -0.110 0.000 1.333 80 S CA -0.584 57.586 58.200 -0.050 0.000 1.052 80 S CB 0.860 64.035 63.200 -0.041 0.000 0.884 80 S HN 0.764 nan 8.310 nan 0.000 0.506 81 c N 3.382 121.845 118.600 -0.230 0.000 2.419 81 c HA -0.029 4.544 4.570 0.005 0.000 0.283 81 c C 2.898 176.743 174.090 -0.408 0.000 1.373 81 c CA 0.934 56.973 56.329 -0.484 0.000 1.781 81 c CB -1.976 39.880 42.510 -1.091 0.000 1.886 81 c HN 1.017 nan 8.230 nan 0.000 0.520 82 S N 1.657 117.224 115.700 -0.223 0.000 2.447 82 S HA -0.057 4.416 4.470 0.005 0.000 0.233 82 S C 1.909 176.485 174.600 -0.040 0.000 1.006 82 S CA 1.164 59.306 58.200 -0.096 0.000 0.957 82 S CB -0.433 62.739 63.200 -0.046 0.000 0.773 82 S HN 0.622 nan 8.310 nan 0.000 0.507 83 A N 1.807 124.604 122.820 -0.037 0.000 2.076 83 A HA 0.171 4.495 4.320 0.005 0.000 0.220 83 A C 2.033 179.631 177.584 0.023 0.000 1.160 83 A CA 1.112 53.149 52.037 -0.000 0.000 0.653 83 A CB -0.704 18.300 19.000 0.007 0.000 0.801 83 A HN 0.617 nan 8.150 nan 0.000 0.455 84 L N -1.023 120.215 121.223 0.024 0.000 2.611 84 L HA 0.202 4.546 4.340 0.005 0.000 0.229 84 L C 0.955 177.889 176.870 0.106 0.000 1.137 84 L CA -0.008 54.880 54.840 0.080 0.000 0.901 84 L CB -0.069 42.068 42.059 0.130 0.000 1.098 84 L HN 0.291 nan 8.230 nan 0.000 0.456 85 L N -0.649 120.626 121.223 0.087 0.000 2.769 85 L HA 0.210 4.553 4.340 0.005 0.000 0.240 85 L C 0.647 177.556 176.870 0.066 0.000 1.163 85 L CA -0.089 54.811 54.840 0.100 0.000 0.962 85 L CB 0.141 42.273 42.059 0.122 0.000 1.258 85 L HN 0.312 nan 8.230 nan 0.000 0.513 86 Q N 0.106 119.938 119.800 0.053 0.000 2.368 86 Q HA 0.018 4.361 4.340 0.005 0.000 0.237 86 Q C 0.166 176.195 176.000 0.049 0.000 0.987 86 Q CA -0.378 55.449 55.803 0.041 0.000 0.896 86 Q CB 1.321 30.079 28.738 0.034 0.000 1.241 86 Q HN 0.040 nan 8.270 nan 0.000 0.485 87 D N 0.299 120.717 120.400 0.030 0.000 2.194 87 D HA -0.088 4.555 4.640 0.005 0.000 0.204 87 D C 0.243 176.580 176.300 0.061 0.000 0.964 87 D CA 0.834 54.846 54.000 0.020 0.000 0.846 87 D CB -0.038 40.741 40.800 -0.036 0.000 0.962 87 D HN 0.345 nan 8.370 nan 0.000 0.490 88 N N 1.190 119.920 118.700 0.050 0.000 2.405 88 N HA -0.005 4.738 4.740 0.005 0.000 0.260 88 N C 0.799 176.353 175.510 0.074 0.000 1.152 88 N CA -0.098 52.990 53.050 0.064 0.000 0.948 88 N CB 0.230 38.736 38.487 0.033 0.000 1.111 88 N HN 0.138 nan 8.380 nan 0.000 0.485 89 I N 1.083 121.709 120.570 0.094 0.000 3.749 89 I HA 0.228 4.401 4.170 0.005 0.000 0.314 89 I C 1.407 177.532 176.117 0.013 0.000 1.267 89 I CA -0.136 61.185 61.300 0.036 0.000 1.169 89 I CB -0.158 37.815 38.000 -0.045 0.000 1.009 89 I HN 0.384 nan 8.210 nan 0.000 0.444 90 A N 1.887 124.713 122.820 0.011 0.000 1.908 90 A HA -0.218 4.105 4.320 0.005 0.000 0.218 90 A C 1.952 179.531 177.584 -0.009 0.000 1.181 90 A CA 2.217 54.248 52.037 -0.010 0.000 0.627 90 A CB -0.561 18.435 19.000 -0.007 0.000 0.818 90 A HN 0.520 nan 8.150 nan 0.000 0.445 91 D N -0.050 120.358 120.400 0.012 0.000 2.117 91 D HA -0.024 4.619 4.640 0.005 0.000 0.198 91 D C 2.291 178.616 176.300 0.040 0.000 0.982 91 D CA 1.411 55.424 54.000 0.022 0.000 0.828 91 D CB -0.496 40.323 40.800 0.030 0.000 0.967 91 D HN 0.425 nan 8.370 nan 0.000 0.464 92 A N 0.921 123.782 122.820 0.069 0.000 1.908 92 A HA -0.168 4.155 4.320 0.005 0.000 0.218 92 A C 2.570 180.245 177.584 0.151 0.000 1.181 92 A CA 1.345 53.470 52.037 0.146 0.000 0.627 92 A CB -0.830 18.258 19.000 0.147 0.000 0.818 92 A HN 0.148 nan 8.150 nan 0.000 0.445 93 V N -0.365 119.588 119.914 0.065 0.000 2.307 93 V HA -0.224 3.899 4.120 0.005 0.000 0.245 93 V C 3.059 179.032 176.094 -0.202 0.000 1.045 93 V CA 1.929 64.168 62.300 -0.103 0.000 1.024 93 V CB -1.101 30.636 31.823 -0.143 0.000 0.651 93 V HN 0.632 nan 8.190 nan 0.000 0.449 94 A N -1.384 121.362 122.820 -0.122 0.000 1.933 94 A HA -0.287 4.036 4.320 0.005 0.000 0.218 94 A C 2.393 179.918 177.584 -0.098 0.000 1.175 94 A CA 2.118 54.083 52.037 -0.121 0.000 0.628 94 A CB -1.095 17.874 19.000 -0.052 0.000 0.814 94 A HN 0.612 nan 8.150 nan 0.000 0.444 95 c N -0.982 117.589 118.600 -0.048 0.000 2.466 95 c HA 0.225 4.798 4.570 0.005 0.000 0.278 95 c C 3.173 177.179 174.090 -0.140 0.000 1.288 95 c CA 0.934 57.242 56.329 -0.035 0.000 1.722 95 c CB -1.263 41.275 42.510 0.046 0.000 2.017 95 c HN 0.680 nan 8.230 nan 0.000 0.488 96 A N 0.492 123.214 122.820 -0.164 0.000 1.940 96 A HA -0.215 4.108 4.320 0.005 0.000 0.219 96 A C 2.187 179.664 177.584 -0.178 0.000 1.176 96 A CA 1.938 53.847 52.037 -0.213 0.000 0.631 96 A CB -0.602 17.999 19.000 -0.665 0.000 0.814 96 A HN 0.769 nan 8.150 nan 0.000 0.446 97 K N -1.033 119.184 120.400 -0.304 0.000 2.097 97 K HA -0.181 4.142 4.320 0.005 0.000 0.206 97 K C 2.320 178.908 176.600 -0.020 0.000 1.049 97 K CA 1.497 57.609 56.287 -0.291 0.000 0.933 97 K CB -0.139 31.976 32.500 -0.642 0.000 0.717 97 K HN 0.342 nan 8.250 nan 0.000 0.442 98 R N 1.392 121.845 120.500 -0.077 0.000 2.073 98 R HA -0.101 4.242 4.340 0.005 0.000 0.234 98 R C 1.911 178.093 176.300 -0.196 0.000 1.134 98 R CA 1.373 57.451 56.100 -0.036 0.000 0.952 98 R CB -0.826 29.490 30.300 0.026 0.000 0.850 98 R HN -0.036 nan 8.270 nan 0.000 0.433 99 V N 0.698 120.274 119.914 -0.564 0.000 2.282 99 V HA -0.258 3.865 4.120 0.005 0.000 0.249 99 V C 2.208 178.082 176.094 -0.367 0.000 1.057 99 V CA 2.029 63.750 62.300 -0.965 0.000 1.032 99 V CB -0.775 30.388 31.823 -1.101 0.000 0.645 99 V HN 0.466 nan 8.190 nan 0.000 0.447 100 V N -1.871 117.978 119.914 -0.109 0.000 3.573 100 V HA 0.071 4.194 4.120 0.005 0.000 0.270 100 V C 2.063 178.183 176.094 0.044 0.000 1.221 100 V CA 1.012 63.316 62.300 0.005 0.000 1.163 100 V CB -0.969 30.942 31.823 0.146 0.000 0.847 100 V HN 0.397 nan 8.190 nan 0.000 0.468 101 R N 0.320 120.859 120.500 0.066 0.000 2.276 101 R HA 0.089 4.432 4.340 0.005 0.000 0.203 101 R C 0.127 176.450 176.300 0.039 0.000 1.017 101 R CA 0.383 56.523 56.100 0.066 0.000 1.010 101 R CB -0.061 30.301 30.300 0.104 0.000 0.900 101 R HN 0.530 nan 8.270 nan 0.000 0.469 102 D N 0.370 120.791 120.400 0.035 0.000 2.339 102 D HA 0.032 4.675 4.640 0.005 0.000 0.245 102 D C -1.301 174.993 176.300 -0.010 0.000 1.115 102 D CA -1.899 52.121 54.000 0.034 0.000 0.917 102 D CB 0.952 41.795 40.800 0.071 0.000 1.192 102 D HN -0.090 nan 8.370 nan 0.000 0.428 103 P HA -0.168 nan 4.420 nan 0.000 0.219 103 P C 0.626 177.899 177.300 -0.044 0.000 1.146 103 P CA 1.230 64.313 63.100 -0.029 0.000 0.808 103 P CB 0.435 32.122 31.700 -0.022 0.000 0.779 104 Q N -0.175 119.595 119.800 -0.051 0.000 2.224 104 Q HA 0.107 4.450 4.340 0.005 0.000 0.203 104 Q C 1.715 177.654 176.000 -0.102 0.000 0.970 104 Q CA 1.156 56.920 55.803 -0.065 0.000 0.865 104 Q CB -1.137 27.559 28.738 -0.071 0.000 0.922 104 Q HN 0.325 nan 8.270 nan 0.000 0.445 105 G N 0.995 109.728 108.800 -0.112 0.000 2.574 105 G HA2 -0.401 3.562 3.960 0.005 0.000 0.286 105 G HA3 -0.401 3.562 3.960 0.005 0.000 0.286 105 G C 0.711 175.492 174.900 -0.200 0.000 1.212 105 G CA 0.194 45.203 45.100 -0.152 0.000 0.979 105 G HN 0.409 nan 8.290 nan 0.000 0.557 106 I N 1.139 121.492 120.570 -0.362 0.000 3.111 106 I HA 0.116 4.289 4.170 0.005 0.000 0.272 106 I C 2.661 178.617 176.117 -0.268 0.000 1.268 106 I CA 0.987 62.035 61.300 -0.420 0.000 1.467 106 I CB -0.153 37.193 38.000 -1.091 0.000 1.087 106 I HN 0.481 nan 8.210 nan 0.000 0.467 107 R N 0.444 120.810 120.500 -0.223 0.000 2.293 107 R HA -0.083 4.260 4.340 0.005 0.000 0.219 107 R C 2.223 178.574 176.300 0.085 0.000 1.091 107 R CA 0.936 57.079 56.100 0.071 0.000 1.004 107 R CB -0.232 30.104 30.300 0.060 0.000 0.865 107 R HN 0.444 nan 8.270 nan 0.000 0.469 108 A N 0.216 123.009 122.820 -0.045 0.000 2.076 108 A HA -0.142 4.181 4.320 0.005 0.000 0.220 108 A C 0.252 177.764 177.584 -0.119 0.000 1.160 108 A CA 0.731 52.662 52.037 -0.176 0.000 0.653 108 A CB -0.153 18.573 19.000 -0.456 0.000 0.801 108 A HN 0.291 nan 8.150 nan 0.000 0.455 109 W N -0.424 120.919 121.300 0.072 0.000 2.291 109 W HA 0.380 5.043 4.660 0.005 0.000 0.312 109 W C 1.023 177.657 176.519 0.191 0.000 1.061 109 W CA -0.783 56.646 57.345 0.139 0.000 1.296 109 W CB 1.262 30.814 29.460 0.152 0.000 1.223 109 W HN 0.017 nan 8.180 nan 0.000 0.421 110 V N 4.834 124.946 119.914 0.331 0.000 2.490 110 V HA -0.263 3.860 4.120 0.005 0.000 0.250 110 V C 1.997 178.228 176.094 0.229 0.000 1.061 110 V CA 2.815 65.256 62.300 0.235 0.000 1.064 110 V CB -0.291 31.620 31.823 0.148 0.000 0.670 110 V HN 0.598 nan 8.190 nan 0.000 0.461 111 A N -0.914 122.081 122.820 0.292 0.000 1.978 111 A HA -0.280 4.044 4.320 0.005 0.000 0.220 111 A C 1.915 179.654 177.584 0.258 0.000 1.170 111 A CA 1.990 54.203 52.037 0.292 0.000 0.636 111 A CB -1.054 18.138 19.000 0.320 0.000 0.810 111 A HN 0.890 nan 8.150 nan 0.000 0.448 112 W N 0.639 122.026 121.300 0.144 0.000 2.381 112 W HA -0.145 4.519 4.660 0.005 0.000 0.301 112 W C 2.334 178.866 176.519 0.022 0.000 1.205 112 W CA 1.848 59.235 57.345 0.070 0.000 1.285 112 W CB -0.142 29.358 29.460 0.068 0.000 1.133 112 W HN 0.251 nan 8.180 nan 0.000 0.521 113 R N -0.036 120.502 120.500 0.064 0.000 2.073 113 R HA -0.175 4.168 4.340 0.005 0.000 0.234 113 R C 1.891 178.027 176.300 -0.274 0.000 1.134 113 R CA 1.781 57.797 56.100 -0.140 0.000 0.952 113 R CB -0.784 29.556 30.300 0.066 0.000 0.850 113 R HN 0.197 nan 8.270 nan 0.000 0.433 114 N N -0.057 118.504 118.700 -0.231 0.000 2.188 114 N HA -0.115 4.629 4.740 0.005 0.000 0.184 114 N C 1.095 176.221 175.510 -0.640 0.000 1.018 114 N CA 1.429 54.234 53.050 -0.408 0.000 0.858 114 N CB -0.128 38.074 38.487 -0.475 0.000 0.989 114 N HN 0.436 nan 8.380 nan 0.000 0.426 115 H N -2.484 116.317 119.070 -0.449 0.000 2.986 115 H HA 0.382 4.941 4.556 0.005 0.000 0.267 115 H C 0.799 175.838 175.328 -0.480 0.000 1.072 115 H CA -0.001 55.670 56.048 -0.629 0.000 1.202 115 H CB 0.682 29.732 29.762 -1.186 0.000 1.535 115 H HN 0.165 nan 8.280 nan 0.000 0.522 116 c N -0.919 117.396 118.600 -0.476 0.000 3.505 116 c HA 0.075 4.648 4.570 0.005 0.000 0.571 116 c C 0.616 174.267 174.090 -0.731 0.000 1.337 116 c CA -0.379 55.639 56.329 -0.518 0.000 2.562 116 c CB -0.205 41.913 42.510 -0.653 0.000 3.703 116 c HN 0.515 nan 8.230 nan 0.000 0.526 117 Q N 2.666 121.767 119.800 -1.166 0.000 2.332 117 Q HA 0.246 4.590 4.340 0.005 0.000 0.263 117 Q C -0.271 175.499 176.000 -0.384 0.000 0.979 117 Q CA 0.489 55.770 55.803 -0.871 0.000 0.885 117 Q CB 0.150 28.351 28.738 -0.895 0.000 1.218 117 Q HN 0.476 nan 8.270 nan 0.000 0.405 118 N N 1.215 119.790 118.700 -0.209 0.000 2.776 118 N HA -0.162 4.582 4.740 0.005 0.000 0.250 118 N C -1.274 174.182 175.510 -0.090 0.000 1.112 118 N CA 1.135 54.121 53.050 -0.107 0.000 0.733 118 N CB -0.982 37.447 38.487 -0.097 0.000 1.097 118 N HN 0.732 nan 8.380 nan 0.000 0.558 119 R N -0.007 120.436 120.500 -0.093 0.000 2.832 119 R HA 0.347 4.690 4.340 0.005 0.000 0.271 119 R C -0.456 175.852 176.300 0.013 0.000 0.996 119 R CA -0.890 55.185 56.100 -0.043 0.000 0.977 119 R CB 1.081 31.353 30.300 -0.047 0.000 1.168 119 R HN -0.075 nan 8.270 nan 0.000 0.482 120 D N 1.660 122.082 120.400 0.036 0.000 2.344 120 D HA 0.043 4.686 4.640 0.005 0.000 0.253 120 D C 0.596 176.968 176.300 0.120 0.000 1.255 120 D CA -0.196 53.840 54.000 0.061 0.000 0.894 120 D CB 1.078 41.902 40.800 0.039 0.000 1.067 120 D HN 0.365 nan 8.370 nan 0.000 0.492 121 V N 1.964 121.981 119.914 0.173 0.000 3.271 121 V HA 0.333 4.456 4.120 0.005 0.000 0.327 121 V C 1.623 177.911 176.094 0.324 0.000 1.389 121 V CA -0.291 62.218 62.300 0.347 0.000 1.156 121 V CB -0.143 31.886 31.823 0.344 0.000 1.103 121 V HN 0.191 nan 8.190 nan 0.000 0.453 122 R N 1.892 122.490 120.500 0.163 0.000 2.189 122 R HA -0.042 4.301 4.340 0.005 0.000 0.218 122 R C 2.346 178.696 176.300 0.083 0.000 1.074 122 R CA 1.622 57.797 56.100 0.126 0.000 0.991 122 R CB -0.616 29.731 30.300 0.079 0.000 0.883 122 R HN 0.880 nan 8.270 nan 0.000 0.457 123 Q N -1.026 118.774 119.800 -0.000 0.000 2.197 123 Q HA -0.241 4.103 4.340 0.005 0.000 0.207 123 Q C 0.920 176.845 176.000 -0.125 0.000 0.984 123 Q CA 1.756 57.492 55.803 -0.111 0.000 0.869 123 Q CB -0.571 28.023 28.738 -0.239 0.000 0.906 123 Q HN 0.407 nan 8.270 nan 0.000 0.426 124 Y N 0.992 121.345 120.300 0.089 0.000 2.439 124 Y HA -0.043 4.509 4.550 0.004 0.000 0.292 124 Y C 2.143 178.085 175.900 0.069 0.000 1.130 124 Y CA 1.033 59.193 58.100 0.099 0.000 1.254 124 Y CB 0.377 38.920 38.460 0.139 0.000 1.000 124 Y HN 0.231 nan 8.280 nan 0.000 0.554 125 V N -1.993 118.029 119.914 0.181 0.000 3.528 125 V HA 0.132 4.256 4.120 0.005 0.000 0.294 125 V C 0.437 176.570 176.094 0.065 0.000 1.404 125 V CA -0.450 61.918 62.300 0.113 0.000 1.065 125 V CB -0.795 31.098 31.823 0.116 0.000 0.904 125 V HN 0.281 nan 8.190 nan 0.000 0.435 126 Q N 1.361 121.190 119.800 0.047 0.000 2.337 126 Q HA 0.489 4.832 4.340 0.005 0.000 0.270 126 Q C 1.031 177.041 176.000 0.017 0.000 1.002 126 Q CA 0.570 56.389 55.803 0.027 0.000 0.888 126 Q CB 0.830 29.575 28.738 0.012 0.000 1.222 126 Q HN 0.928 nan 8.270 nan 0.000 0.400 127 G N 1.874 110.684 108.800 0.016 0.000 2.205 127 G HA2 -0.318 3.645 3.960 0.005 0.000 0.261 127 G HA3 -0.318 3.645 3.960 0.005 0.000 0.261 127 G C 0.563 175.470 174.900 0.011 0.000 0.980 127 G CA 0.150 45.256 45.100 0.011 0.000 0.632 127 G HN 0.742 nan 8.290 nan 0.000 0.533 128 c N 1.017 119.626 118.600 0.015 0.000 2.618 128 c HA 0.524 5.097 4.570 0.005 0.000 0.264 128 c C 2.255 176.353 174.090 0.012 0.000 1.334 128 c CA 0.597 56.933 56.329 0.011 0.000 1.731 128 c CB -1.005 41.512 42.510 0.013 0.000 1.852 128 c HN 2.108 nan 8.230 nan 0.000 0.566 129 G N 1.083 109.892 108.800 0.015 0.000 2.272 129 G HA2 -0.141 3.822 3.960 0.005 0.000 0.280 129 G HA3 -0.141 3.822 3.960 0.005 0.000 0.280 129 G C -0.241 174.669 174.900 0.017 0.000 1.067 129 G CA 0.517 45.626 45.100 0.015 0.000 0.902 129 G HN 0.473 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.838 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556