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 1oua_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 0.000 176.584 176.600 -0.026 0.000 0.988 1 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 1 K CB 0.000 32.394 32.500 -0.177 0.000 1.064 2 V N 2.822 122.709 119.914 -0.044 0.000 2.328 2 V HA 0.404 4.526 4.120 0.003 0.000 0.278 2 V C -0.458 175.645 176.094 0.016 0.000 1.021 2 V CA -0.562 61.763 62.300 0.042 0.000 0.838 2 V CB 0.119 31.965 31.823 0.038 0.000 0.999 2 V HN 0.584 nan 8.190 nan 0.000 0.447 3 F N 2.469 122.431 119.950 0.019 0.000 2.450 3 F HA 0.253 4.781 4.527 0.003 0.000 0.339 3 F C 1.186 176.965 175.800 -0.035 0.000 1.146 3 F CA 0.169 58.146 58.000 -0.038 0.000 1.267 3 F CB 0.662 39.593 39.000 -0.116 0.000 1.178 3 F HN 0.472 nan 8.300 nan 0.000 0.585 4 E N 1.901 122.169 120.200 0.113 0.000 2.277 4 E HA 0.187 4.539 4.350 0.003 0.000 0.274 4 E C 0.892 177.452 176.600 -0.068 0.000 1.022 4 E CA -0.641 55.787 56.400 0.047 0.000 0.853 4 E CB 1.424 31.136 29.700 0.020 0.000 1.086 4 E HN 0.557 nan 8.360 nan 0.000 0.397 5 R N 1.637 122.061 120.500 -0.126 0.000 2.143 5 R HA -0.252 4.090 4.340 0.003 0.000 0.239 5 R C 1.781 177.964 176.300 -0.195 0.000 1.126 5 R CA 2.531 58.458 56.100 -0.288 0.000 0.927 5 R CB -0.521 29.756 30.300 -0.039 0.000 0.860 5 R HN 0.681 nan 8.270 nan 0.000 0.433 6 c N 0.451 119.007 118.600 -0.073 0.000 2.432 6 c HA -0.033 4.539 4.570 0.003 0.000 0.280 6 c C 2.522 176.594 174.090 -0.030 0.000 1.353 6 c CA 0.700 57.003 56.329 -0.042 0.000 1.766 6 c CB -0.931 41.570 42.510 -0.014 0.000 1.924 6 c HN 0.664 nan 8.230 nan 0.000 0.509 7 E N 0.759 120.959 120.200 -0.001 0.000 2.038 7 E HA -0.251 4.101 4.350 0.003 0.000 0.195 7 E C 2.065 178.711 176.600 0.078 0.000 1.000 7 E CA 1.236 57.679 56.400 0.072 0.000 0.803 7 E CB -0.210 29.571 29.700 0.134 0.000 0.750 7 E HN 0.511 nan 8.360 nan 0.000 0.448 8 L N 0.896 122.111 121.223 -0.013 0.000 2.046 8 L HA -0.105 4.237 4.340 0.003 0.000 0.208 8 L C 2.304 179.028 176.870 -0.243 0.000 1.077 8 L CA 2.171 56.813 54.840 -0.330 0.000 0.747 8 L CB -0.700 40.986 42.059 -0.621 0.000 0.896 8 L HN 0.200 nan 8.230 nan 0.000 0.432 9 A N -0.335 122.386 122.820 -0.165 0.000 1.908 9 A HA -0.249 4.073 4.320 0.003 0.000 0.218 9 A C 2.427 179.977 177.584 -0.057 0.000 1.181 9 A CA 2.014 53.999 52.037 -0.086 0.000 0.627 9 A CB -0.585 18.392 19.000 -0.039 0.000 0.818 9 A HN 0.523 nan 8.150 nan 0.000 0.445 10 R N -1.197 119.278 120.500 -0.042 0.000 2.092 10 R HA -0.067 4.275 4.340 0.003 0.000 0.231 10 R C 2.251 178.532 176.300 -0.032 0.000 1.119 10 R CA 1.667 57.753 56.100 -0.022 0.000 0.970 10 R CB -0.673 29.625 30.300 -0.004 0.000 0.864 10 R HN 0.540 nan 8.270 nan 0.000 0.440 11 T N 1.754 116.280 114.554 -0.046 0.000 2.737 11 T HA -0.062 4.290 4.350 0.003 0.000 0.265 11 T C 1.905 176.543 174.700 -0.102 0.000 1.038 11 T CA 0.973 63.040 62.100 -0.055 0.000 1.144 11 T CB -0.114 68.722 68.868 -0.055 0.000 0.866 11 T HN 0.125 nan 8.240 nan 0.000 0.434 12 L N 0.626 121.763 121.223 -0.143 0.000 2.083 12 L HA -0.083 4.259 4.340 0.003 0.000 0.209 12 L C 2.699 179.494 176.870 -0.126 0.000 1.083 12 L CA 1.330 56.073 54.840 -0.161 0.000 0.752 12 L CB -0.480 41.486 42.059 -0.156 0.000 0.899 12 L HN 0.228 nan 8.230 nan 0.000 0.433 13 K N 0.482 120.839 120.400 -0.072 0.000 2.057 13 K HA -0.217 4.105 4.320 0.003 0.000 0.207 13 K C 2.323 178.897 176.600 -0.043 0.000 1.049 13 K CA 1.271 57.534 56.287 -0.039 0.000 0.931 13 K CB 0.014 32.507 32.500 -0.012 0.000 0.714 13 K HN 0.074 nan 8.250 nan 0.000 0.440 14 R N 0.397 120.870 120.500 -0.045 0.000 2.115 14 R HA -0.012 4.330 4.340 0.003 0.000 0.230 14 R C 1.725 177.992 176.300 -0.055 0.000 1.111 14 R CA 0.935 57.013 56.100 -0.037 0.000 0.976 14 R CB -0.012 30.271 30.300 -0.027 0.000 0.870 14 R HN 0.211 nan 8.270 nan 0.000 0.445 15 L N -0.344 120.826 121.223 -0.088 0.000 2.627 15 L HA 0.199 4.541 4.340 0.003 0.000 0.233 15 L C 0.931 177.709 176.870 -0.153 0.000 1.144 15 L CA 0.463 55.230 54.840 -0.122 0.000 0.892 15 L CB 0.327 42.292 42.059 -0.156 0.000 1.039 15 L HN 0.520 nan 8.230 nan 0.000 0.442 16 G N -0.581 108.153 108.800 -0.111 0.000 2.147 16 G HA2 -0.282 3.680 3.960 0.003 0.000 0.244 16 G HA3 -0.282 3.680 3.960 0.003 0.000 0.244 16 G C 0.801 175.637 174.900 -0.106 0.000 1.005 16 G CA 0.228 45.280 45.100 -0.080 0.000 0.713 16 G HN 0.139 nan 8.290 nan 0.000 0.515 17 M N 0.166 119.653 119.600 -0.188 0.000 2.447 17 M HA 0.123 4.605 4.480 0.003 0.000 0.264 17 M C 0.931 177.267 176.300 0.060 0.000 1.095 17 M CA 0.346 55.484 55.300 -0.270 0.000 1.125 17 M CB -0.622 31.604 32.600 -0.623 0.000 1.389 17 M HN 0.269 nan 8.290 nan 0.000 0.459 18 D N 1.121 121.570 120.400 0.082 0.000 2.349 18 D HA 0.294 4.936 4.640 0.003 0.000 0.266 18 D C 1.194 177.599 176.300 0.176 0.000 1.293 18 D CA 1.336 55.428 54.000 0.154 0.000 0.926 18 D CB 0.091 40.948 40.800 0.095 0.000 1.090 18 D HN 0.567 nan 8.370 nan 0.000 0.502 19 G N 3.655 112.589 108.800 0.223 0.000 2.159 19 G HA2 -0.337 3.625 3.960 0.003 0.000 0.256 19 G HA3 -0.337 3.625 3.960 0.003 0.000 0.256 19 G C 0.288 175.293 174.900 0.175 0.000 0.977 19 G CA 0.147 45.342 45.100 0.159 0.000 0.652 19 G HN 0.600 nan 8.290 nan 0.000 0.531 20 Y N 2.763 123.161 120.300 0.163 0.000 2.770 20 Y HA 0.329 4.881 4.550 0.003 0.000 0.342 20 Y C 1.483 177.463 175.900 0.133 0.000 1.221 20 Y CA 0.556 58.738 58.100 0.137 0.000 1.560 20 Y CB 0.236 38.776 38.460 0.133 0.000 1.213 20 Y HN 0.363 nan 8.280 nan 0.000 0.525 21 R N 4.055 124.308 120.500 -0.411 0.000 3.525 21 R HA -0.203 4.139 4.340 0.003 0.000 0.276 21 R C 0.991 177.216 176.300 -0.125 0.000 1.116 21 R CA 0.919 56.838 56.100 -0.302 0.000 0.745 21 R CB -2.230 27.881 30.300 -0.315 0.000 1.185 21 R HN 1.417 nan 8.270 nan 0.000 0.454 22 G N -0.392 108.365 108.800 -0.072 0.000 2.162 22 G HA2 -0.325 3.637 3.960 0.003 0.000 0.260 22 G HA3 -0.325 3.637 3.960 0.003 0.000 0.260 22 G C 0.260 175.137 174.900 -0.039 0.000 0.976 22 G CA 0.402 45.476 45.100 -0.044 0.000 0.655 22 G HN 0.439 nan 8.290 nan 0.000 0.533 23 I N 2.590 123.150 120.570 -0.015 0.000 2.307 23 I HA 0.374 4.546 4.170 0.003 0.000 0.289 23 I C 1.169 177.314 176.117 0.046 0.000 1.021 23 I CA -0.264 60.971 61.300 -0.109 0.000 1.224 23 I CB 1.362 39.141 38.000 -0.368 0.000 1.376 23 I HN 0.312 nan 8.210 nan 0.000 0.470 24 S N 5.447 121.166 115.700 0.031 0.000 2.573 24 S HA 0.061 4.533 4.470 0.003 0.000 0.277 24 S C 1.022 175.746 174.600 0.206 0.000 1.346 24 S CA -0.639 57.631 58.200 0.117 0.000 1.034 24 S CB 1.189 64.446 63.200 0.094 0.000 0.879 24 S HN 0.611 nan 8.310 nan 0.000 0.528 25 L N 2.542 123.909 121.223 0.241 0.000 2.043 25 L HA -0.039 4.303 4.340 0.003 0.000 0.212 25 L C 2.656 179.675 176.870 0.249 0.000 1.075 25 L CA 2.459 57.467 54.840 0.280 0.000 0.752 25 L CB -1.541 40.617 42.059 0.165 0.000 0.891 25 L HN 0.974 nan 8.230 nan 0.000 0.432 26 A N -0.898 122.036 122.820 0.191 0.000 1.972 26 A HA -0.215 4.107 4.320 0.003 0.000 0.219 26 A C 2.129 179.813 177.584 0.167 0.000 1.169 26 A CA 1.834 53.992 52.037 0.202 0.000 0.635 26 A CB -0.703 18.421 19.000 0.206 0.000 0.810 26 A HN 0.630 nan 8.150 nan 0.000 0.446 27 N N -1.245 117.534 118.700 0.131 0.000 2.216 27 N HA -0.149 4.593 4.740 0.003 0.000 0.183 27 N C 1.591 177.116 175.510 0.026 0.000 1.017 27 N CA 1.261 54.377 53.050 0.109 0.000 0.861 27 N CB -0.315 38.195 38.487 0.039 0.000 0.986 27 N HN 0.771 nan 8.380 nan 0.000 0.428 28 W N 1.124 122.450 121.300 0.043 0.000 2.388 28 W HA 0.040 4.702 4.660 0.003 0.000 0.294 28 W C 2.399 178.950 176.519 0.053 0.000 1.212 28 W CA 0.170 57.525 57.345 0.017 0.000 1.271 28 W CB -0.103 29.358 29.460 0.002 0.000 1.126 28 W HN -0.007 nan 8.180 nan 0.000 0.535 29 M N -0.871 118.876 119.600 0.244 0.000 2.132 29 M HA -0.188 4.294 4.480 0.003 0.000 0.263 29 M C 2.208 178.461 176.300 -0.079 0.000 1.065 29 M CA 1.195 56.574 55.300 0.131 0.000 1.122 29 M CB -1.908 30.785 32.600 0.155 0.000 1.365 29 M HN 0.190 nan 8.290 nan 0.000 0.411 30 c N 0.625 119.017 118.600 -0.346 0.000 2.429 30 c HA -0.162 4.410 4.570 0.003 0.000 0.277 30 c C 2.832 176.872 174.090 -0.084 0.000 1.262 30 c CA 0.936 56.864 56.329 -0.668 0.000 1.733 30 c CB -1.239 40.995 42.510 -0.460 0.000 2.010 30 c HN 0.539 nan 8.230 nan 0.000 0.483 31 L N 1.971 123.232 121.223 0.063 0.000 2.017 31 L HA 0.067 4.409 4.340 0.003 0.000 0.208 31 L C 2.654 179.542 176.870 0.029 0.000 1.073 31 L CA 2.633 57.525 54.840 0.087 0.000 0.745 31 L CB -0.894 41.142 42.059 -0.038 0.000 0.894 31 L HN 0.330 nan 8.230 nan 0.000 0.432 32 A N -0.260 122.587 122.820 0.045 0.000 1.933 32 A HA -0.266 4.057 4.320 0.003 0.000 0.218 32 A C 2.326 179.814 177.584 -0.161 0.000 1.175 32 A CA 1.983 53.968 52.037 -0.088 0.000 0.628 32 A CB -0.655 18.277 19.000 -0.114 0.000 0.814 32 A HN 0.558 nan 8.150 nan 0.000 0.444 33 K N -0.967 119.282 120.400 -0.252 0.000 2.026 33 K HA -0.174 4.149 4.320 0.003 0.000 0.208 33 K C 1.548 177.759 176.600 -0.649 0.000 1.048 33 K CA 1.902 57.733 56.287 -0.759 0.000 0.929 33 K CB -0.546 31.535 32.500 -0.698 0.000 0.713 33 K HN 0.611 nan 8.250 nan 0.000 0.439 34 W N 1.002 122.197 121.300 -0.175 0.000 2.658 34 W HA 0.102 4.762 4.660 0.001 0.000 0.263 34 W C 1.973 178.449 176.519 -0.072 0.000 1.274 34 W CA -0.038 57.244 57.345 -0.104 0.000 1.343 34 W CB 0.322 29.740 29.460 -0.070 0.000 1.106 34 W HN 0.104 nan 8.180 nan 0.000 0.615 35 E N -0.246 120.004 120.200 0.083 0.000 2.060 35 E HA -0.087 4.265 4.350 0.003 0.000 0.189 35 E C 2.020 178.630 176.600 0.017 0.000 0.974 35 E CA 1.796 58.238 56.400 0.070 0.000 0.808 35 E CB -0.465 29.256 29.700 0.036 0.000 0.768 35 E HN 0.292 nan 8.360 nan 0.000 0.453 36 S N -2.139 113.520 115.700 -0.069 0.000 2.649 36 S HA 0.321 4.793 4.470 0.003 0.000 0.246 36 S C 1.315 175.832 174.600 -0.137 0.000 1.057 36 S CA 0.473 58.630 58.200 -0.072 0.000 1.051 36 S CB 1.144 64.308 63.200 -0.060 0.000 1.018 36 S HN 0.252 nan 8.310 nan 0.000 0.569 37 G N 1.451 110.075 108.800 -0.292 0.000 2.225 37 G HA2 -0.303 3.660 3.960 0.003 0.000 0.264 37 G HA3 -0.303 3.660 3.960 0.003 0.000 0.264 37 G C 0.240 174.949 174.900 -0.319 0.000 1.060 37 G CA -0.042 44.788 45.100 -0.451 0.000 0.833 37 G HN 0.940 nan 8.290 nan 0.000 0.498 38 Y N -3.163 117.073 120.300 -0.107 0.000 4.409 38 Y HA -0.266 4.286 4.550 0.005 0.000 0.228 38 Y C 1.055 176.971 175.900 0.027 0.000 1.108 38 Y CA 0.456 58.516 58.100 -0.067 0.000 1.955 38 Y CB -1.690 36.770 38.460 0.001 0.000 1.615 38 Y HN 0.593 nan 8.280 nan 0.000 0.665 39 N N 1.348 120.105 118.700 0.094 0.000 2.425 39 N HA 0.179 4.921 4.740 0.003 0.000 0.268 39 N C 0.906 176.460 175.510 0.073 0.000 0.991 39 N CA 0.353 53.454 53.050 0.086 0.000 0.931 39 N CB 1.368 39.876 38.487 0.035 0.000 1.130 39 N HN 0.220 nan 8.380 nan 0.000 0.493 40 T N 1.285 115.905 114.554 0.112 0.000 2.951 40 T HA -0.124 4.228 4.350 0.003 0.000 0.268 40 T C 1.288 176.042 174.700 0.089 0.000 1.073 40 T CA 0.888 63.049 62.100 0.101 0.000 1.134 40 T CB -0.076 68.879 68.868 0.145 0.000 0.884 40 T HN 0.674 nan 8.240 nan 0.000 0.479 41 R N 1.471 122.017 120.500 0.076 0.000 2.388 41 R HA 0.649 4.991 4.340 0.003 0.000 0.247 41 R C 0.720 177.064 176.300 0.074 0.000 0.931 41 R CA 0.009 56.157 56.100 0.080 0.000 1.082 41 R CB -0.367 29.970 30.300 0.060 0.000 1.135 41 R HN 0.310 nan 8.270 nan 0.000 0.525 42 A N 1.334 124.191 122.820 0.062 0.000 2.520 42 A HA 0.362 4.684 4.320 0.003 0.000 0.245 42 A C 0.101 177.709 177.584 0.040 0.000 1.072 42 A CA 0.396 52.459 52.037 0.044 0.000 0.761 42 A CB 0.102 19.121 19.000 0.031 0.000 1.004 42 A HN 0.533 nan 8.150 nan 0.000 0.499 43 T N -0.065 114.489 114.554 -0.000 0.000 2.912 43 T HA 0.602 4.954 4.350 0.003 0.000 0.299 43 T C -0.936 173.729 174.700 -0.058 0.000 1.052 43 T CA -0.861 61.186 62.100 -0.089 0.000 0.996 43 T CB 1.478 70.268 68.868 -0.130 0.000 1.070 43 T HN 0.648 nan 8.240 nan 0.000 0.465 44 N N 1.248 119.898 118.700 -0.082 0.000 2.480 44 N HA 0.342 5.084 4.740 0.003 0.000 0.289 44 N C -1.784 173.731 175.510 0.008 0.000 1.073 44 N CA -0.728 52.318 53.050 -0.007 0.000 0.885 44 N CB 1.286 39.785 38.487 0.020 0.000 1.421 44 N HN 0.805 nan 8.380 nan 0.000 0.503 45 Y N 3.254 123.515 120.300 -0.065 0.000 2.316 45 Y HA 0.393 4.944 4.550 0.002 0.000 0.331 45 Y C -0.412 175.481 175.900 -0.011 0.000 1.083 45 Y CA -0.421 57.651 58.100 -0.046 0.000 1.206 45 Y CB 0.672 39.113 38.460 -0.032 0.000 1.195 45 Y HN 0.473 nan 8.280 nan 0.000 0.497 46 N N 6.120 124.432 118.700 -0.647 0.000 2.678 46 N HA 0.190 4.932 4.740 0.003 0.000 0.231 46 N C 0.426 175.462 175.510 -0.790 0.000 1.038 46 N CA 0.259 53.019 53.050 -0.483 0.000 0.932 46 N CB 1.683 40.021 38.487 -0.247 0.000 1.176 46 N HN 0.888 nan 8.380 nan 0.000 0.511 47 A N 1.972 124.425 122.820 -0.612 0.000 2.024 47 A HA -0.099 4.223 4.320 0.003 0.000 0.220 47 A C 2.084 179.568 177.584 -0.167 0.000 1.164 47 A CA 1.902 53.734 52.037 -0.342 0.000 0.643 47 A CB -0.568 18.441 19.000 0.015 0.000 0.806 47 A HN 0.605 nan 8.150 nan 0.000 0.451 48 G N 0.232 108.946 108.800 -0.143 0.000 2.422 48 G HA2 -0.184 3.778 3.960 0.003 0.000 0.218 48 G HA3 -0.184 3.778 3.960 0.003 0.000 0.218 48 G C 1.038 175.897 174.900 -0.069 0.000 1.146 48 G CA 1.404 46.459 45.100 -0.074 0.000 0.769 48 G HN 0.711 nan 8.290 nan 0.000 0.547 49 D N -1.715 118.621 120.400 -0.107 0.000 2.503 49 D HA 0.058 4.700 4.640 0.003 0.000 0.218 49 D C 1.000 177.253 176.300 -0.079 0.000 1.183 49 D CA -0.479 53.477 54.000 -0.073 0.000 0.827 49 D CB -0.230 40.538 40.800 -0.053 0.000 1.034 49 D HN 0.259 nan 8.370 nan 0.000 0.510 50 R N -0.072 120.350 120.500 -0.130 0.000 3.878 50 R HA -0.143 4.199 4.340 0.003 0.000 0.330 50 R C -0.084 176.231 176.300 0.025 0.000 1.186 50 R CA 1.031 57.121 56.100 -0.017 0.000 0.885 50 R CB -2.805 27.549 30.300 0.090 0.000 1.377 50 R HN 0.500 nan 8.270 nan 0.000 0.523 51 S N -0.909 114.733 115.700 -0.097 0.000 2.718 51 S HA 0.745 5.217 4.470 0.003 0.000 0.300 51 S C 0.091 174.693 174.600 0.004 0.000 1.117 51 S CA -0.544 57.657 58.200 0.002 0.000 1.002 51 S CB 2.818 66.008 63.200 -0.017 0.000 1.092 51 S HN 0.105 nan 8.310 nan 0.000 0.542 52 T N 1.500 116.121 114.554 0.111 0.000 2.900 52 T HA 0.506 4.859 4.350 0.003 0.000 0.295 52 T C -1.713 172.965 174.700 -0.037 0.000 1.044 52 T CA -0.749 61.347 62.100 -0.006 0.000 0.995 52 T CB 1.435 70.230 68.868 -0.123 0.000 1.072 52 T HN 0.639 nan 8.240 nan 0.000 0.473 53 D N 1.514 121.845 120.400 -0.116 0.000 2.193 53 D HA 0.402 5.044 4.640 0.003 0.000 0.244 53 D C -0.939 175.305 176.300 -0.094 0.000 1.064 53 D CA -0.066 53.969 54.000 0.059 0.000 0.845 53 D CB 1.299 42.175 40.800 0.126 0.000 1.148 53 D HN 0.448 nan 8.370 nan 0.000 0.464 54 Y N 0.258 120.674 120.300 0.193 0.000 2.409 54 Y HA 0.486 5.039 4.550 0.005 0.000 0.343 54 Y C 1.184 177.178 175.900 0.157 0.000 0.973 54 Y CA -0.422 57.775 58.100 0.160 0.000 1.064 54 Y CB 2.138 40.688 38.460 0.151 0.000 1.207 54 Y HN 0.644 nan 8.280 nan 0.000 0.452 55 G N 1.023 109.980 108.800 0.263 0.000 2.698 55 G HA2 -0.300 3.662 3.960 0.003 0.000 0.233 55 G HA3 -0.300 3.662 3.960 0.003 0.000 0.233 55 G C 0.801 175.742 174.900 0.068 0.000 1.352 55 G CA -0.083 45.115 45.100 0.164 0.000 0.879 55 G HN 0.672 nan 8.290 nan 0.000 0.567 56 T N 0.036 114.557 114.554 -0.054 0.000 2.685 56 T HA -0.176 4.176 4.350 0.003 0.000 0.268 56 T C 1.883 176.329 174.700 -0.424 0.000 1.034 56 T CA 2.620 64.533 62.100 -0.311 0.000 1.149 56 T CB -0.256 68.238 68.868 -0.623 0.000 0.860 56 T HN 0.434 nan 8.240 nan 0.000 0.449 57 F N 0.691 120.666 119.950 0.042 0.000 2.693 57 F HA 0.267 4.797 4.527 0.004 0.000 0.303 57 F C 0.715 176.625 175.800 0.183 0.000 1.097 57 F CA -0.549 57.451 58.000 0.000 0.000 1.330 57 F CB -0.077 38.918 39.000 -0.009 0.000 1.067 57 F HN -0.129 nan 8.300 nan 0.000 0.565 58 Q N 1.222 121.214 119.800 0.320 0.000 2.443 58 Q HA -0.208 4.134 4.340 0.003 0.000 0.337 58 Q C -0.301 176.002 176.000 0.505 0.000 1.401 58 Q CA 0.634 56.647 55.803 0.350 0.000 0.943 58 Q CB -1.796 27.112 28.738 0.284 0.000 1.177 58 Q HN 0.517 nan 8.270 nan 0.000 0.394 59 I N 1.229 122.098 120.570 0.499 0.000 2.471 59 I HA 0.050 4.222 4.170 0.003 0.000 0.286 59 I C 1.301 177.720 176.117 0.505 0.000 1.079 59 I CA 0.003 61.589 61.300 0.478 0.000 1.398 59 I CB 0.531 38.758 38.000 0.378 0.000 1.403 59 I HN 0.163 nan 8.210 nan 0.000 0.530 60 N N 4.054 123.081 118.700 0.545 0.000 2.497 60 N HA -0.026 4.716 4.740 0.003 0.000 0.268 60 N C 1.020 176.782 175.510 0.420 0.000 1.171 60 N CA 0.025 53.363 53.050 0.479 0.000 0.948 60 N CB 1.133 39.888 38.487 0.447 0.000 1.069 60 N HN 0.708 nan 8.380 nan 0.000 0.460 61 S N 3.207 119.097 115.700 0.317 0.000 2.561 61 S HA -0.056 4.417 4.470 0.003 0.000 0.225 61 S C 1.622 176.207 174.600 -0.026 0.000 0.977 61 S CA 0.267 58.585 58.200 0.197 0.000 0.926 61 S CB 0.063 63.446 63.200 0.305 0.000 0.769 61 S HN 0.694 nan 8.310 nan 0.000 0.533 62 R N -0.270 120.113 120.500 -0.194 0.000 2.161 62 R HA 0.078 4.420 4.340 0.003 0.000 0.213 62 R C 0.935 176.721 176.300 -0.857 0.000 1.055 62 R CA 1.174 56.926 56.100 -0.580 0.000 0.996 62 R CB -0.029 29.756 30.300 -0.858 0.000 0.901 62 R HN 0.615 nan 8.270 nan 0.000 0.456 63 Y N -3.373 116.696 120.300 -0.385 0.000 2.585 63 Y HA 0.190 4.742 4.550 0.003 0.000 0.272 63 Y C 1.168 176.554 175.900 -0.857 0.000 1.119 63 Y CA -0.567 57.065 58.100 -0.779 0.000 1.255 63 Y CB -0.050 37.624 38.460 -1.310 0.000 1.284 63 Y HN -0.004 nan 8.280 nan 0.000 0.499 64 W N 0.215 121.590 121.300 0.125 0.000 2.630 64 W HA 0.277 4.939 4.660 0.003 0.000 0.275 64 W C 0.573 177.094 176.519 0.004 0.000 1.192 64 W CA 0.082 57.458 57.345 0.052 0.000 1.410 64 W CB -0.017 29.488 29.460 0.075 0.000 1.075 64 W HN -0.005 nan 8.180 nan 0.000 0.581 65 c N -0.332 118.380 118.600 0.186 0.000 2.971 65 c HA 0.678 5.250 4.570 0.003 0.000 0.310 65 c C -0.545 173.549 174.090 0.007 0.000 1.285 65 c CA -1.347 55.025 56.329 0.073 0.000 1.593 65 c CB 0.968 43.496 42.510 0.030 0.000 2.076 65 c HN 0.195 nan 8.230 nan 0.000 0.472 66 N N 0.864 119.551 118.700 -0.020 0.000 2.425 66 N HA 0.445 5.187 4.740 0.003 0.000 0.268 66 N C 0.079 175.558 175.510 -0.052 0.000 0.991 66 N CA -0.099 52.937 53.050 -0.024 0.000 0.931 66 N CB 1.016 39.500 38.487 -0.004 0.000 1.130 66 N HN 0.856 nan 8.380 nan 0.000 0.493 67 D N 2.179 122.567 120.400 -0.021 0.000 2.469 67 D HA 0.195 4.837 4.640 0.003 0.000 0.213 67 D C 1.192 177.511 176.300 0.032 0.000 1.135 67 D CA 0.308 54.308 54.000 -0.001 0.000 0.834 67 D CB -0.303 40.545 40.800 0.081 0.000 1.009 67 D HN 0.684 nan 8.370 nan 0.000 0.507 68 G N 1.994 110.806 108.800 0.020 0.000 2.302 68 G HA2 -0.435 3.527 3.960 0.003 0.000 0.263 68 G HA3 -0.435 3.527 3.960 0.003 0.000 0.263 68 G C 1.002 175.918 174.900 0.027 0.000 0.995 68 G CA 0.917 46.028 45.100 0.019 0.000 0.622 68 G HN 0.628 nan 8.290 nan 0.000 0.538 69 K N -0.195 120.234 120.400 0.049 0.000 2.374 69 K HA 0.379 4.701 4.320 0.003 0.000 0.202 69 K C 0.102 176.740 176.600 0.064 0.000 1.040 69 K CA 0.432 56.751 56.287 0.054 0.000 1.085 69 K CB 0.468 33.005 32.500 0.062 0.000 0.873 69 K HN 0.198 nan 8.250 nan 0.000 0.539 70 T N 4.005 118.591 114.554 0.054 0.000 2.744 70 T HA 0.291 4.643 4.350 0.003 0.000 0.291 70 T C -2.573 172.121 174.700 -0.011 0.000 0.957 70 T CA -1.502 60.618 62.100 0.034 0.000 1.002 70 T CB 1.359 70.240 68.868 0.023 0.000 0.919 70 T HN 0.038 nan 8.240 nan 0.000 0.468 71 P HA 0.239 nan 4.420 nan 0.000 0.268 71 P C 0.959 178.220 177.300 -0.064 0.000 1.204 71 P CA 0.264 63.346 63.100 -0.029 0.000 0.768 71 P CB 0.289 31.978 31.700 -0.018 0.000 0.842 72 G N 1.842 110.608 108.800 -0.058 0.000 2.379 72 G HA2 -0.098 3.865 3.960 0.003 0.000 0.297 72 G HA3 -0.098 3.865 3.960 0.003 0.000 0.297 72 G C 0.410 175.235 174.900 -0.125 0.000 1.004 72 G CA 0.188 45.243 45.100 -0.075 0.000 0.921 72 G HN 0.823 nan 8.290 nan 0.000 0.511 73 A N -1.242 121.502 122.820 -0.127 0.000 2.279 73 A HA 0.933 5.256 4.320 0.003 0.000 0.303 73 A C 0.620 178.117 177.584 -0.144 0.000 1.108 73 A CA 0.085 52.010 52.037 -0.186 0.000 0.830 73 A CB 1.556 20.461 19.000 -0.158 0.000 1.106 73 A HN 1.778 nan 8.150 nan 0.000 0.493 74 V N -0.880 118.922 119.914 -0.187 0.000 3.166 74 V HA 0.750 4.872 4.120 0.003 0.000 0.317 74 V C -0.277 175.745 176.094 -0.120 0.000 1.136 74 V CA -0.892 61.332 62.300 -0.127 0.000 1.035 74 V CB 1.995 33.742 31.823 -0.125 0.000 1.110 74 V HN 0.819 nan 8.190 nan 0.000 0.450 75 N N 0.149 118.809 118.700 -0.066 0.000 2.733 75 N HA 0.486 5.228 4.740 0.003 0.000 0.271 75 N C 0.568 176.011 175.510 -0.111 0.000 1.720 75 N CA 0.209 53.236 53.050 -0.038 0.000 0.803 75 N CB 0.960 39.465 38.487 0.030 0.000 1.208 75 N HN 0.994 nan 8.380 nan 0.000 0.498 76 A N -0.025 122.705 122.820 -0.149 0.000 2.070 76 A HA -0.096 4.226 4.320 0.003 0.000 0.220 76 A C 1.824 179.215 177.584 -0.322 0.000 1.159 76 A CA 1.121 53.037 52.037 -0.200 0.000 0.656 76 A CB -0.429 18.525 19.000 -0.077 0.000 0.800 76 A HN 0.632 nan 8.150 nan 0.000 0.453 77 c N -1.817 116.717 118.600 -0.109 0.000 2.696 77 c HA 0.243 4.815 4.570 0.003 0.000 0.264 77 c C 0.568 174.578 174.090 -0.133 0.000 1.288 77 c CA 0.106 56.386 56.329 -0.082 0.000 1.717 77 c CB -1.867 40.702 42.510 0.098 0.000 1.893 77 c HN 0.821 nan 8.230 nan 0.000 0.577 78 H N -0.719 118.401 119.070 0.083 0.000 2.677 78 H HA -0.143 4.415 4.556 0.004 0.000 0.321 78 H C -0.503 174.848 175.328 0.038 0.000 1.171 78 H CA 0.250 56.326 56.048 0.047 0.000 1.139 78 H CB -1.707 28.079 29.762 0.039 0.000 1.515 78 H HN 0.453 nan 8.280 nan 0.000 0.423 79 L N -0.222 121.058 121.223 0.095 0.000 2.465 79 L HA 0.423 4.766 4.340 0.003 0.000 0.257 79 L C 0.225 177.107 176.870 0.019 0.000 0.988 79 L CA -0.905 53.969 54.840 0.057 0.000 0.827 79 L CB 2.224 44.312 42.059 0.048 0.000 1.397 79 L HN 0.212 nan 8.230 nan 0.000 0.410 80 S N -0.342 115.356 115.700 -0.002 0.000 2.564 80 S HA 0.077 4.549 4.470 0.003 0.000 0.278 80 S C 1.064 175.601 174.600 -0.105 0.000 1.333 80 S CA -0.623 57.551 58.200 -0.043 0.000 1.048 80 S CB 0.903 64.085 63.200 -0.031 0.000 0.900 80 S HN 0.718 nan 8.310 nan 0.000 0.505 81 c N 3.405 121.867 118.600 -0.229 0.000 2.422 81 c HA -0.007 4.565 4.570 0.003 0.000 0.286 81 c C 2.989 176.859 174.090 -0.367 0.000 1.412 81 c CA 0.903 56.940 56.329 -0.487 0.000 1.786 81 c CB -1.824 39.974 42.510 -1.186 0.000 1.835 81 c HN 0.987 nan 8.230 nan 0.000 0.533 82 S N 1.003 116.590 115.700 -0.188 0.000 2.400 82 S HA -0.129 4.343 4.470 0.003 0.000 0.232 82 S C 2.021 176.614 174.600 -0.013 0.000 1.025 82 S CA 1.444 59.609 58.200 -0.058 0.000 0.993 82 S CB -0.214 62.972 63.200 -0.023 0.000 0.808 82 S HN 0.654 nan 8.310 nan 0.000 0.478 83 A N 0.848 123.657 122.820 -0.019 0.000 2.067 83 A HA 0.150 4.472 4.320 0.003 0.000 0.219 83 A C 1.861 179.468 177.584 0.039 0.000 1.158 83 A CA 0.924 52.969 52.037 0.014 0.000 0.661 83 A CB -0.500 18.509 19.000 0.014 0.000 0.801 83 A HN 0.596 nan 8.150 nan 0.000 0.452 84 L N -0.805 120.443 121.223 0.042 0.000 2.591 84 L HA 0.159 4.501 4.340 0.003 0.000 0.228 84 L C 1.014 177.966 176.870 0.137 0.000 1.133 84 L CA 0.091 54.993 54.840 0.104 0.000 0.880 84 L CB -0.049 42.095 42.059 0.141 0.000 1.033 84 L HN 0.321 nan 8.230 nan 0.000 0.450 85 L N -1.003 120.288 121.223 0.114 0.000 2.808 85 L HA 0.212 4.554 4.340 0.003 0.000 0.246 85 L C 0.533 177.456 176.870 0.089 0.000 1.153 85 L CA -0.134 54.781 54.840 0.124 0.000 0.956 85 L CB 0.222 42.367 42.059 0.143 0.000 1.270 85 L HN 0.286 nan 8.230 nan 0.000 0.528 86 Q N 0.050 119.895 119.800 0.076 0.000 2.317 86 Q HA 0.044 4.386 4.340 0.003 0.000 0.229 86 Q C 0.112 176.156 176.000 0.074 0.000 0.984 86 Q CA -0.477 55.364 55.803 0.062 0.000 0.911 86 Q CB 1.307 30.076 28.738 0.052 0.000 1.217 86 Q HN -0.000 nan 8.270 nan 0.000 0.501 87 D N 0.247 120.679 120.400 0.053 0.000 2.183 87 D HA -0.097 4.545 4.640 0.003 0.000 0.203 87 D C 0.193 176.553 176.300 0.101 0.000 0.969 87 D CA 0.904 54.934 54.000 0.049 0.000 0.842 87 D CB 0.048 40.840 40.800 -0.014 0.000 0.957 87 D HN 0.346 nan 8.370 nan 0.000 0.484 88 N N 1.321 120.067 118.700 0.077 0.000 2.420 88 N HA 0.004 4.746 4.740 0.003 0.000 0.262 88 N C 0.962 176.528 175.510 0.094 0.000 1.144 88 N CA -0.083 53.019 53.050 0.087 0.000 0.952 88 N CB 0.645 39.161 38.487 0.048 0.000 1.081 88 N HN 0.152 nan 8.380 nan 0.000 0.480 89 I N 1.405 122.043 120.570 0.113 0.000 3.646 89 I HA 0.141 4.313 4.170 0.003 0.000 0.301 89 I C 1.599 177.731 176.117 0.025 0.000 1.276 89 I CA -0.160 61.179 61.300 0.065 0.000 1.254 89 I CB -0.085 37.916 38.000 0.002 0.000 1.020 89 I HN 0.326 nan 8.210 nan 0.000 0.473 90 A N 2.265 125.094 122.820 0.015 0.000 1.884 90 A HA -0.263 4.059 4.320 0.003 0.000 0.219 90 A C 1.947 179.518 177.584 -0.021 0.000 1.197 90 A CA 2.516 54.543 52.037 -0.016 0.000 0.637 90 A CB -0.708 18.288 19.000 -0.008 0.000 0.827 90 A HN 0.523 nan 8.150 nan 0.000 0.450 91 D N -0.244 120.159 120.400 0.006 0.000 2.117 91 D HA -0.013 4.629 4.640 0.003 0.000 0.198 91 D C 2.254 178.565 176.300 0.017 0.000 0.982 91 D CA 1.499 55.505 54.000 0.010 0.000 0.828 91 D CB -0.581 40.234 40.800 0.025 0.000 0.967 91 D HN 0.443 nan 8.370 nan 0.000 0.464 92 A N 0.732 123.586 122.820 0.056 0.000 1.978 92 A HA -0.140 4.182 4.320 0.003 0.000 0.220 92 A C 2.504 180.124 177.584 0.060 0.000 1.170 92 A CA 1.150 53.260 52.037 0.121 0.000 0.636 92 A CB -0.626 18.492 19.000 0.198 0.000 0.810 92 A HN 0.157 nan 8.150 nan 0.000 0.448 93 V N -0.523 119.376 119.914 -0.025 0.000 2.453 93 V HA -0.155 3.967 4.120 0.003 0.000 0.247 93 V C 3.009 178.922 176.094 -0.302 0.000 1.048 93 V CA 1.646 63.813 62.300 -0.223 0.000 1.049 93 V CB -0.996 30.692 31.823 -0.226 0.000 0.672 93 V HN 0.606 nan 8.190 nan 0.000 0.457 94 A N -1.170 121.541 122.820 -0.182 0.000 1.933 94 A HA -0.284 4.038 4.320 0.003 0.000 0.218 94 A C 2.394 179.890 177.584 -0.146 0.000 1.175 94 A CA 2.108 54.046 52.037 -0.165 0.000 0.628 94 A CB -1.117 17.835 19.000 -0.081 0.000 0.814 94 A HN 0.592 nan 8.150 nan 0.000 0.444 95 c N -0.923 117.616 118.600 -0.101 0.000 2.457 95 c HA 0.220 4.792 4.570 0.003 0.000 0.278 95 c C 3.163 177.148 174.090 -0.175 0.000 1.309 95 c CA 0.924 57.207 56.329 -0.077 0.000 1.735 95 c CB -1.265 41.251 42.510 0.011 0.000 1.992 95 c HN 0.668 nan 8.230 nan 0.000 0.493 96 A N 0.279 122.959 122.820 -0.233 0.000 1.933 96 A HA -0.181 4.141 4.320 0.003 0.000 0.218 96 A C 2.204 179.673 177.584 -0.191 0.000 1.175 96 A CA 1.776 53.652 52.037 -0.268 0.000 0.628 96 A CB -0.568 17.960 19.000 -0.786 0.000 0.814 96 A HN 0.748 nan 8.150 nan 0.000 0.444 97 K N -0.930 119.276 120.400 -0.323 0.000 2.097 97 K HA -0.180 4.143 4.320 0.003 0.000 0.206 97 K C 2.334 178.947 176.600 0.022 0.000 1.049 97 K CA 1.564 57.701 56.287 -0.249 0.000 0.933 97 K CB -0.123 32.022 32.500 -0.593 0.000 0.717 97 K HN 0.374 nan 8.250 nan 0.000 0.442 98 R N 1.217 121.676 120.500 -0.068 0.000 2.066 98 R HA -0.092 4.250 4.340 0.003 0.000 0.232 98 R C 1.879 178.091 176.300 -0.146 0.000 1.131 98 R CA 1.376 57.463 56.100 -0.021 0.000 0.955 98 R CB -0.775 29.534 30.300 0.014 0.000 0.851 98 R HN -0.054 nan 8.270 nan 0.000 0.432 99 V N 0.905 120.518 119.914 -0.501 0.000 2.282 99 V HA -0.270 3.852 4.120 0.003 0.000 0.249 99 V C 2.267 178.139 176.094 -0.369 0.000 1.057 99 V CA 2.040 63.766 62.300 -0.956 0.000 1.032 99 V CB -0.797 30.325 31.823 -1.168 0.000 0.645 99 V HN 0.485 nan 8.190 nan 0.000 0.447 100 V N -1.763 118.097 119.914 -0.090 0.000 3.380 100 V HA 0.019 4.142 4.120 0.003 0.000 0.268 100 V C 2.175 178.282 176.094 0.022 0.000 1.168 100 V CA 1.367 63.672 62.300 0.008 0.000 1.156 100 V CB -0.988 30.929 31.823 0.157 0.000 0.785 100 V HN 0.388 nan 8.190 nan 0.000 0.487 101 R N 0.206 120.734 120.500 0.047 0.000 2.235 101 R HA 0.041 4.383 4.340 0.003 0.000 0.213 101 R C 0.450 176.764 176.300 0.023 0.000 1.059 101 R CA 0.520 56.646 56.100 0.043 0.000 0.997 101 R CB -0.051 30.298 30.300 0.082 0.000 0.884 101 R HN 0.559 nan 8.270 nan 0.000 0.462 102 D N -0.203 120.214 120.400 0.029 0.000 2.357 102 D HA 0.011 4.653 4.640 0.003 0.000 0.242 102 D C -1.255 175.036 176.300 -0.015 0.000 1.153 102 D CA -1.561 52.459 54.000 0.032 0.000 0.918 102 D CB 0.748 41.596 40.800 0.080 0.000 1.181 102 D HN -0.074 nan 8.370 nan 0.000 0.435 103 P HA -0.237 nan 4.420 nan 0.000 0.216 103 P C 0.834 178.104 177.300 -0.051 0.000 1.154 103 P CA 1.566 64.646 63.100 -0.033 0.000 0.865 103 P CB 0.251 31.935 31.700 -0.027 0.000 0.789 104 Q N -0.662 119.102 119.800 -0.060 0.000 2.170 104 Q HA 0.022 4.364 4.340 0.003 0.000 0.203 104 Q C 1.591 177.521 176.000 -0.116 0.000 0.976 104 Q CA 0.989 56.745 55.803 -0.078 0.000 0.858 104 Q CB -0.568 28.117 28.738 -0.088 0.000 0.907 104 Q HN 0.345 nan 8.270 nan 0.000 0.433 105 G N 1.141 109.866 108.800 -0.126 0.000 2.527 105 G HA2 -0.366 3.596 3.960 0.003 0.000 0.268 105 G HA3 -0.366 3.596 3.960 0.003 0.000 0.268 105 G C 0.465 175.232 174.900 -0.221 0.000 1.175 105 G CA 0.087 45.087 45.100 -0.165 0.000 0.962 105 G HN 0.312 nan 8.290 nan 0.000 0.560 106 I N 1.796 122.132 120.570 -0.391 0.000 2.700 106 I HA 0.028 4.200 4.170 0.003 0.000 0.261 106 I C 2.625 178.525 176.117 -0.363 0.000 1.219 106 I CA 1.738 62.708 61.300 -0.550 0.000 1.463 106 I CB -0.248 36.996 38.000 -1.260 0.000 1.092 106 I HN 0.485 nan 8.210 nan 0.000 0.452 107 R N 0.116 120.449 120.500 -0.279 0.000 2.328 107 R HA -0.030 4.312 4.340 0.003 0.000 0.207 107 R C 2.206 178.523 176.300 0.029 0.000 1.056 107 R CA 0.786 56.886 56.100 -0.000 0.000 1.016 107 R CB -0.401 29.910 30.300 0.018 0.000 0.872 107 R HN 0.440 nan 8.270 nan 0.000 0.471 108 A N 0.505 123.266 122.820 -0.098 0.000 2.019 108 A HA -0.124 4.198 4.320 0.003 0.000 0.219 108 A C 0.333 177.787 177.584 -0.216 0.000 1.164 108 A CA 0.639 52.522 52.037 -0.257 0.000 0.644 108 A CB -0.119 18.540 19.000 -0.568 0.000 0.805 108 A HN 0.284 nan 8.150 nan 0.000 0.449 109 W N -0.190 121.129 121.300 0.031 0.000 2.314 109 W HA 0.393 5.055 4.660 0.003 0.000 0.310 109 W C 0.615 177.220 176.519 0.143 0.000 1.075 109 W CA -0.848 56.557 57.345 0.101 0.000 1.253 109 W CB 1.258 30.795 29.460 0.127 0.000 1.238 109 W HN -0.056 nan 8.180 nan 0.000 0.440 110 V N 3.747 123.834 119.914 0.288 0.000 2.407 110 V HA -0.325 3.797 4.120 0.003 0.000 0.248 110 V C 2.329 178.533 176.094 0.182 0.000 1.055 110 V CA 2.529 64.946 62.300 0.195 0.000 1.049 110 V CB -0.977 30.916 31.823 0.116 0.000 0.662 110 V HN 0.738 nan 8.190 nan 0.000 0.455 111 A N -0.862 122.089 122.820 0.220 0.000 1.986 111 A HA -0.310 4.012 4.320 0.003 0.000 0.220 111 A C 1.940 179.580 177.584 0.093 0.000 1.171 111 A CA 2.122 54.237 52.037 0.131 0.000 0.640 111 A CB -0.904 18.208 19.000 0.186 0.000 0.811 111 A HN 0.769 nan 8.150 nan 0.000 0.451 112 W N 0.481 121.815 121.300 0.055 0.000 2.358 112 W HA -0.156 4.506 4.660 0.004 0.000 0.303 112 W C 2.288 178.785 176.519 -0.036 0.000 1.208 112 W CA 1.896 59.238 57.345 -0.004 0.000 1.274 112 W CB -0.136 29.337 29.460 0.022 0.000 1.138 112 W HN 0.252 nan 8.180 nan 0.000 0.515 113 R N 0.179 120.725 120.500 0.077 0.000 2.081 113 R HA -0.167 4.175 4.340 0.003 0.000 0.235 113 R C 1.994 178.148 176.300 -0.243 0.000 1.131 113 R CA 1.928 57.960 56.100 -0.114 0.000 0.960 113 R CB -0.649 29.702 30.300 0.084 0.000 0.856 113 R HN 0.174 nan 8.270 nan 0.000 0.436 114 N N 0.290 118.879 118.700 -0.185 0.000 2.106 114 N HA -0.111 4.631 4.740 0.003 0.000 0.188 114 N C 1.214 176.513 175.510 -0.352 0.000 1.029 114 N CA 1.266 54.181 53.050 -0.226 0.000 0.848 114 N CB -0.008 38.369 38.487 -0.184 0.000 1.007 114 N HN 0.257 nan 8.380 nan 0.000 0.423 115 R N -0.954 119.265 120.500 -0.470 0.000 2.437 115 R HA 0.374 4.716 4.340 0.003 0.000 0.257 115 R C 0.708 176.724 176.300 -0.474 0.000 0.927 115 R CA 0.099 55.822 56.100 -0.629 0.000 1.078 115 R CB -0.198 29.317 30.300 -1.309 0.000 1.161 115 R HN 0.229 nan 8.270 nan 0.000 0.529 116 c N -0.031 118.233 118.600 -0.559 0.000 2.854 116 c HA 0.170 4.742 4.570 0.003 0.000 0.524 116 c C 1.130 174.786 174.090 -0.724 0.000 1.332 116 c CA -0.274 55.712 56.329 -0.571 0.000 2.553 116 c CB 0.151 42.224 42.510 -0.729 0.000 3.360 116 c HN 0.442 nan 8.230 nan 0.000 0.541 117 Q N 2.044 121.137 119.800 -1.178 0.000 2.304 117 Q HA -0.004 4.338 4.340 0.003 0.000 0.301 117 Q C 0.073 175.826 176.000 -0.412 0.000 1.063 117 Q CA 1.006 56.219 55.803 -0.984 0.000 0.947 117 Q CB -0.054 28.087 28.738 -0.994 0.000 1.201 117 Q HN 0.668 nan 8.270 nan 0.000 0.389 118 N N 1.290 119.853 118.700 -0.228 0.000 2.713 118 N HA -0.252 4.490 4.740 0.003 0.000 0.251 118 N C -0.916 174.537 175.510 -0.095 0.000 1.117 118 N CA 0.835 53.817 53.050 -0.113 0.000 0.770 118 N CB -0.449 37.979 38.487 -0.100 0.000 1.137 118 N HN 0.552 nan 8.380 nan 0.000 0.566 119 R N 0.228 120.663 120.500 -0.108 0.000 2.782 119 R HA 0.304 4.646 4.340 0.003 0.000 0.258 119 R C -0.592 175.712 176.300 0.008 0.000 1.055 119 R CA -0.838 55.231 56.100 -0.052 0.000 1.065 119 R CB 0.679 30.942 30.300 -0.061 0.000 1.172 119 R HN -0.036 nan 8.270 nan 0.000 0.510 120 D N 1.801 122.220 120.400 0.031 0.000 2.393 120 D HA 0.061 4.703 4.640 0.003 0.000 0.232 120 D C 0.642 177.006 176.300 0.107 0.000 1.192 120 D CA -0.164 53.867 54.000 0.051 0.000 0.882 120 D CB 1.177 41.993 40.800 0.027 0.000 1.038 120 D HN 0.373 nan 8.370 nan 0.000 0.499 121 V N 2.011 122.023 119.914 0.163 0.000 3.596 121 V HA 0.215 4.337 4.120 0.003 0.000 0.289 121 V C 1.968 178.230 176.094 0.279 0.000 1.336 121 V CA -0.108 62.391 62.300 0.333 0.000 1.137 121 V CB -0.401 31.628 31.823 0.344 0.000 0.966 121 V HN 0.300 nan 8.190 nan 0.000 0.428 122 R N 1.859 122.439 120.500 0.133 0.000 2.117 122 R HA -0.244 4.098 4.340 0.003 0.000 0.243 122 R C 2.451 178.783 176.300 0.053 0.000 1.143 122 R CA 2.352 58.507 56.100 0.091 0.000 0.968 122 R CB -0.415 29.915 30.300 0.049 0.000 0.863 122 R HN 0.891 nan 8.270 nan 0.000 0.444 123 Q N -0.503 119.271 119.800 -0.043 0.000 2.248 123 Q HA -0.220 4.122 4.340 0.003 0.000 0.208 123 Q C 1.112 177.003 176.000 -0.182 0.000 0.984 123 Q CA 1.754 57.461 55.803 -0.160 0.000 0.875 123 Q CB -0.468 28.095 28.738 -0.292 0.000 0.910 123 Q HN 0.446 nan 8.270 nan 0.000 0.433 124 Y N 0.835 121.181 120.300 0.078 0.000 2.439 124 Y HA -0.029 4.522 4.550 0.002 0.000 0.292 124 Y C 2.098 178.033 175.900 0.058 0.000 1.130 124 Y CA 0.992 59.146 58.100 0.089 0.000 1.254 124 Y CB 0.423 38.959 38.460 0.127 0.000 1.000 124 Y HN 0.251 nan 8.280 nan 0.000 0.554 125 V N -4.158 115.854 119.914 0.164 0.000 3.432 125 V HA 0.232 4.355 4.120 0.003 0.000 0.298 125 V C 0.291 176.418 176.094 0.056 0.000 1.464 125 V CA -0.383 61.977 62.300 0.101 0.000 1.046 125 V CB -0.046 31.842 31.823 0.108 0.000 0.887 125 V HN -0.113 nan 8.190 nan 0.000 0.441 126 Q N 2.063 121.887 119.800 0.039 0.000 2.274 126 Q HA 0.418 4.760 4.340 0.003 0.000 0.280 126 Q C 1.428 177.436 176.000 0.013 0.000 1.047 126 Q CA 1.382 57.197 55.803 0.021 0.000 0.907 126 Q CB 0.479 29.220 28.738 0.006 0.000 1.171 126 Q HN 1.023 nan 8.270 nan 0.000 0.381 127 G N 1.855 110.663 108.800 0.013 0.000 2.179 127 G HA2 -0.321 3.641 3.960 0.003 0.000 0.260 127 G HA3 -0.321 3.641 3.960 0.003 0.000 0.260 127 G C 0.794 175.699 174.900 0.009 0.000 0.977 127 G CA 0.225 45.330 45.100 0.009 0.000 0.641 127 G HN 0.662 nan 8.290 nan 0.000 0.533 128 c N 0.524 119.132 118.600 0.012 0.000 2.594 128 c HA 0.527 5.099 4.570 0.003 0.000 0.265 128 c C 2.335 176.431 174.090 0.009 0.000 1.351 128 c CA 0.693 57.027 56.329 0.009 0.000 1.744 128 c CB -0.930 41.585 42.510 0.008 0.000 1.890 128 c HN 2.097 nan 8.230 nan 0.000 0.551 129 G N 1.227 110.035 108.800 0.013 0.000 2.182 129 G HA2 -0.151 3.811 3.960 0.003 0.000 0.248 129 G HA3 -0.151 3.811 3.960 0.003 0.000 0.248 129 G C 0.019 174.928 174.900 0.014 0.000 1.042 129 G CA 0.565 45.672 45.100 0.012 0.000 0.775 129 G HN 0.917 nan 8.290 nan 0.000 0.501 130 V N 0.000 119.926 119.914 0.019 0.000 2.409 130 V HA 0.000 4.122 4.120 0.003 0.000 0.244 130 V CA 0.000 62.313 62.300 0.022 0.000 1.235 130 V CB 0.000 31.838 31.823 0.024 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556