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 1lz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGASNAcHLS 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 0.000 176.565 176.600 -0.059 0.000 0.988 1 K CA 0.000 56.222 56.287 -0.109 0.000 0.838 1 K CB 0.000 32.352 32.500 -0.248 0.000 1.064 2 V N 4.700 124.571 119.914 -0.072 0.000 2.328 2 V HA 0.409 4.532 4.120 0.004 0.000 0.278 2 V C -0.327 175.767 176.094 -0.001 0.000 1.021 2 V CA -0.546 61.770 62.300 0.026 0.000 0.838 2 V CB 0.226 32.069 31.823 0.033 0.000 0.999 2 V HN 0.569 nan 8.190 nan 0.000 0.447 3 F N 2.808 122.762 119.950 0.006 0.000 2.450 3 F HA 0.322 4.850 4.527 0.003 0.000 0.339 3 F C 1.134 176.898 175.800 -0.061 0.000 1.146 3 F CA -0.043 57.923 58.000 -0.056 0.000 1.267 3 F CB 0.702 39.621 39.000 -0.134 0.000 1.178 3 F HN 0.408 nan 8.300 nan 0.000 0.585 4 E N 1.664 121.930 120.200 0.109 0.000 2.313 4 E HA 0.147 4.500 4.350 0.004 0.000 0.272 4 E C 1.051 177.601 176.600 -0.085 0.000 1.038 4 E CA -0.391 56.030 56.400 0.035 0.000 0.863 4 E CB 0.807 30.517 29.700 0.016 0.000 1.060 4 E HN 0.558 nan 8.360 nan 0.000 0.402 5 R N 1.655 122.073 120.500 -0.136 0.000 2.122 5 R HA -0.213 4.129 4.340 0.004 0.000 0.236 5 R C 1.726 177.913 176.300 -0.188 0.000 1.129 5 R CA 2.488 58.418 56.100 -0.284 0.000 0.925 5 R CB -0.474 29.796 30.300 -0.049 0.000 0.850 5 R HN 0.594 nan 8.270 nan 0.000 0.431 6 c N 0.517 119.073 118.600 -0.073 0.000 2.435 6 c HA -0.023 4.549 4.570 0.004 0.000 0.279 6 c C 2.553 176.624 174.090 -0.032 0.000 1.321 6 c CA 0.664 56.968 56.329 -0.042 0.000 1.752 6 c CB -0.857 41.645 42.510 -0.014 0.000 1.959 6 c HN 0.654 nan 8.230 nan 0.000 0.500 7 E N 0.713 120.912 120.200 -0.002 0.000 2.077 7 E HA -0.235 4.117 4.350 0.004 0.000 0.193 7 E C 2.059 178.697 176.600 0.063 0.000 0.989 7 E CA 1.110 57.551 56.400 0.069 0.000 0.800 7 E CB -0.165 29.617 29.700 0.136 0.000 0.746 7 E HN 0.538 nan 8.360 nan 0.000 0.452 8 L N 0.904 122.091 121.223 -0.060 0.000 2.056 8 L HA -0.055 4.287 4.340 0.004 0.000 0.207 8 L C 2.323 179.033 176.870 -0.267 0.000 1.078 8 L CA 2.121 56.727 54.840 -0.390 0.000 0.749 8 L CB -0.738 40.920 42.059 -0.669 0.000 0.901 8 L HN 0.156 nan 8.230 nan 0.000 0.433 9 A N -0.149 122.567 122.820 -0.173 0.000 1.892 9 A HA -0.264 4.059 4.320 0.004 0.000 0.218 9 A C 2.428 179.976 177.584 -0.061 0.000 1.188 9 A CA 2.130 54.116 52.037 -0.085 0.000 0.631 9 A CB -0.622 18.356 19.000 -0.037 0.000 0.822 9 A HN 0.527 nan 8.150 nan 0.000 0.447 10 R N -1.136 119.337 120.500 -0.046 0.000 2.096 10 R HA -0.078 4.265 4.340 0.004 0.000 0.235 10 R C 2.311 178.590 176.300 -0.036 0.000 1.127 10 R CA 1.738 57.824 56.100 -0.024 0.000 0.968 10 R CB -0.759 29.538 30.300 -0.005 0.000 0.861 10 R HN 0.563 nan 8.270 nan 0.000 0.440 11 T N 1.803 116.324 114.554 -0.055 0.000 2.708 11 T HA -0.100 4.253 4.350 0.004 0.000 0.266 11 T C 1.911 176.547 174.700 -0.106 0.000 1.037 11 T CA 1.092 63.153 62.100 -0.065 0.000 1.146 11 T CB -0.193 68.627 68.868 -0.080 0.000 0.865 11 T HN 0.129 nan 8.240 nan 0.000 0.435 12 L N 0.623 121.756 121.223 -0.150 0.000 2.079 12 L HA -0.141 4.201 4.340 0.004 0.000 0.210 12 L C 2.657 179.461 176.870 -0.110 0.000 1.081 12 L CA 1.391 56.138 54.840 -0.156 0.000 0.752 12 L CB -0.498 41.468 42.059 -0.155 0.000 0.896 12 L HN 0.240 nan 8.230 nan 0.000 0.433 13 K N 0.557 120.920 120.400 -0.061 0.000 2.032 13 K HA -0.225 4.097 4.320 0.004 0.000 0.209 13 K C 2.297 178.879 176.600 -0.030 0.000 1.048 13 K CA 1.441 57.712 56.287 -0.026 0.000 0.927 13 K CB -0.097 32.400 32.500 -0.005 0.000 0.712 13 K HN 0.017 nan 8.250 nan 0.000 0.441 14 R N 0.083 120.562 120.500 -0.035 0.000 2.120 14 R HA 0.002 4.345 4.340 0.004 0.000 0.234 14 R C 1.771 178.046 176.300 -0.041 0.000 1.123 14 R CA 1.174 57.258 56.100 -0.027 0.000 0.975 14 R CB -0.095 30.193 30.300 -0.020 0.000 0.866 14 R HN 0.248 nan 8.270 nan 0.000 0.446 15 L N -0.399 120.781 121.223 -0.071 0.000 2.599 15 L HA 0.146 4.488 4.340 0.004 0.000 0.230 15 L C 0.927 177.727 176.870 -0.117 0.000 1.141 15 L CA 0.508 55.288 54.840 -0.100 0.000 0.877 15 L CB 0.169 42.149 42.059 -0.131 0.000 1.009 15 L HN 0.519 nan 8.230 nan 0.000 0.447 16 G N -0.426 108.328 108.800 -0.077 0.000 2.160 16 G HA2 -0.282 3.680 3.960 0.004 0.000 0.244 16 G HA3 -0.282 3.680 3.960 0.004 0.000 0.244 16 G C 0.776 175.648 174.900 -0.046 0.000 1.022 16 G CA 0.244 45.322 45.100 -0.036 0.000 0.741 16 G HN 0.158 nan 8.290 nan 0.000 0.508 17 M N -0.017 119.503 119.600 -0.133 0.000 2.447 17 M HA 0.115 4.597 4.480 0.004 0.000 0.264 17 M C 0.953 177.327 176.300 0.123 0.000 1.095 17 M CA 0.363 55.539 55.300 -0.207 0.000 1.125 17 M CB -0.524 31.707 32.600 -0.615 0.000 1.389 17 M HN 0.293 nan 8.290 nan 0.000 0.459 18 D N 1.197 121.673 120.400 0.126 0.000 2.389 18 D HA 0.283 4.926 4.640 0.004 0.000 0.263 18 D C 1.168 177.582 176.300 0.190 0.000 1.255 18 D CA 1.420 55.531 54.000 0.184 0.000 0.914 18 D CB 0.110 40.979 40.800 0.115 0.000 1.116 18 D HN 0.561 nan 8.370 nan 0.000 0.502 19 G N 3.534 112.466 108.800 0.221 0.000 2.159 19 G HA2 -0.335 3.628 3.960 0.004 0.000 0.256 19 G HA3 -0.335 3.628 3.960 0.004 0.000 0.256 19 G C 0.236 175.224 174.900 0.147 0.000 0.977 19 G CA 0.131 45.317 45.100 0.143 0.000 0.652 19 G HN 0.609 nan 8.290 nan 0.000 0.531 20 Y N 2.422 122.830 120.300 0.180 0.000 2.650 20 Y HA 0.345 4.897 4.550 0.004 0.000 0.331 20 Y C 1.528 177.512 175.900 0.140 0.000 1.165 20 Y CA 0.440 58.636 58.100 0.159 0.000 1.473 20 Y CB 0.322 38.883 38.460 0.168 0.000 1.224 20 Y HN 0.339 nan 8.280 nan 0.000 0.533 21 R N 4.169 124.384 120.500 -0.474 0.000 3.516 21 R HA -0.217 4.126 4.340 0.004 0.000 0.271 21 R C 0.988 177.214 176.300 -0.124 0.000 1.098 21 R CA 0.984 56.906 56.100 -0.297 0.000 0.732 21 R CB -2.171 27.992 30.300 -0.228 0.000 1.152 21 R HN 1.397 nan 8.270 nan 0.000 0.455 22 G N -0.507 108.244 108.800 -0.082 0.000 2.148 22 G HA2 -0.322 3.640 3.960 0.004 0.000 0.254 22 G HA3 -0.322 3.640 3.960 0.004 0.000 0.254 22 G C 0.237 175.106 174.900 -0.052 0.000 0.981 22 G CA 0.387 45.455 45.100 -0.053 0.000 0.670 22 G HN 0.432 nan 8.290 nan 0.000 0.528 23 I N 2.260 122.807 120.570 -0.038 0.000 2.312 23 I HA 0.410 4.582 4.170 0.004 0.000 0.290 23 I C 1.095 177.212 176.117 -0.001 0.000 1.008 23 I CA -0.347 60.856 61.300 -0.161 0.000 1.226 23 I CB 1.601 39.292 38.000 -0.515 0.000 1.371 23 I HN 0.304 nan 8.210 nan 0.000 0.468 24 S N 5.570 121.266 115.700 -0.006 0.000 2.585 24 S HA 0.111 4.584 4.470 0.004 0.000 0.273 24 S C 1.000 175.707 174.600 0.179 0.000 1.339 24 S CA -0.653 57.606 58.200 0.098 0.000 1.028 24 S CB 1.225 64.476 63.200 0.083 0.000 0.906 24 S HN 0.625 nan 8.310 nan 0.000 0.528 25 L N 2.575 123.943 121.223 0.242 0.000 2.043 25 L HA -0.034 4.309 4.340 0.004 0.000 0.212 25 L C 2.634 179.652 176.870 0.247 0.000 1.075 25 L CA 2.496 57.514 54.840 0.296 0.000 0.752 25 L CB -1.539 40.628 42.059 0.181 0.000 0.891 25 L HN 0.967 nan 8.230 nan 0.000 0.432 26 A N -0.733 122.199 122.820 0.187 0.000 1.978 26 A HA -0.228 4.095 4.320 0.004 0.000 0.220 26 A C 2.136 179.817 177.584 0.161 0.000 1.170 26 A CA 1.891 54.048 52.037 0.200 0.000 0.636 26 A CB -0.745 18.378 19.000 0.206 0.000 0.810 26 A HN 0.654 nan 8.150 nan 0.000 0.448 27 N N -1.010 117.761 118.700 0.119 0.000 2.106 27 N HA -0.178 4.564 4.740 0.004 0.000 0.188 27 N C 1.682 177.206 175.510 0.023 0.000 1.029 27 N CA 1.559 54.666 53.050 0.095 0.000 0.848 27 N CB -0.407 38.099 38.487 0.032 0.000 1.007 27 N HN 0.771 nan 8.380 nan 0.000 0.423 28 W N 1.537 122.852 121.300 0.025 0.000 2.338 28 W HA -0.040 4.622 4.660 0.003 0.000 0.304 28 W C 2.516 179.061 176.519 0.044 0.000 1.212 28 W CA 0.305 57.639 57.345 -0.018 0.000 1.264 28 W CB -0.204 29.237 29.460 -0.031 0.000 1.142 28 W HN 0.018 nan 8.180 nan 0.000 0.512 29 M N -0.743 119.013 119.600 0.260 0.000 2.086 29 M HA -0.227 4.256 4.480 0.004 0.000 0.261 29 M C 2.242 178.519 176.300 -0.037 0.000 1.067 29 M CA 1.419 56.816 55.300 0.161 0.000 1.116 29 M CB -2.032 30.675 32.600 0.178 0.000 1.348 29 M HN 0.215 nan 8.290 nan 0.000 0.407 30 c N 0.729 119.142 118.600 -0.312 0.000 2.413 30 c HA -0.181 4.392 4.570 0.004 0.000 0.276 30 c C 2.862 176.900 174.090 -0.087 0.000 1.248 30 c CA 1.059 57.012 56.329 -0.626 0.000 1.742 30 c CB -1.285 40.968 42.510 -0.429 0.000 2.017 30 c HN 0.541 nan 8.230 nan 0.000 0.481 31 L N 1.989 123.250 121.223 0.063 0.000 1.994 31 L HA 0.056 4.399 4.340 0.004 0.000 0.208 31 L C 2.678 179.583 176.870 0.058 0.000 1.071 31 L CA 2.690 57.581 54.840 0.085 0.000 0.745 31 L CB -1.035 40.993 42.059 -0.051 0.000 0.892 31 L HN 0.338 nan 8.230 nan 0.000 0.431 32 A N -0.605 122.286 122.820 0.119 0.000 1.940 32 A HA -0.247 4.075 4.320 0.004 0.000 0.219 32 A C 2.438 179.940 177.584 -0.136 0.000 1.176 32 A CA 1.950 54.010 52.037 0.038 0.000 0.631 32 A CB -0.700 18.364 19.000 0.107 0.000 0.814 32 A HN 0.471 nan 8.150 nan 0.000 0.446 33 K N -0.911 119.329 120.400 -0.267 0.000 2.002 33 K HA -0.196 4.127 4.320 0.004 0.000 0.209 33 K C 1.822 178.026 176.600 -0.660 0.000 1.048 33 K CA 1.887 57.690 56.287 -0.806 0.000 0.930 33 K CB -0.368 31.678 32.500 -0.756 0.000 0.714 33 K HN 0.706 nan 8.250 nan 0.000 0.438 34 W N 1.426 122.620 121.300 -0.177 0.000 2.518 34 W HA -0.014 4.647 4.660 0.001 0.000 0.273 34 W C 2.283 178.762 176.519 -0.067 0.000 1.247 34 W CA -0.057 57.227 57.345 -0.101 0.000 1.288 34 W CB 0.143 29.562 29.460 -0.068 0.000 1.107 34 W HN 0.133 nan 8.180 nan 0.000 0.586 35 E N -0.174 120.088 120.200 0.103 0.000 2.051 35 E HA -0.113 4.240 4.350 0.004 0.000 0.189 35 E C 1.929 178.548 176.600 0.031 0.000 0.979 35 E CA 1.838 58.289 56.400 0.086 0.000 0.803 35 E CB -0.529 29.206 29.700 0.058 0.000 0.761 35 E HN 0.297 nan 8.360 nan 0.000 0.451 36 S N -2.107 113.562 115.700 -0.051 0.000 2.787 36 S HA 0.336 4.808 4.470 0.004 0.000 0.255 36 S C 1.230 175.753 174.600 -0.129 0.000 1.051 36 S CA 0.443 58.608 58.200 -0.059 0.000 1.124 36 S CB 0.957 64.132 63.200 -0.042 0.000 1.104 36 S HN 0.255 nan 8.310 nan 0.000 0.623 37 G N 1.429 110.059 108.800 -0.283 0.000 2.225 37 G HA2 -0.318 3.644 3.960 0.004 0.000 0.267 37 G HA3 -0.318 3.644 3.960 0.004 0.000 0.267 37 G C 0.242 174.961 174.900 -0.302 0.000 1.024 37 G CA 0.133 44.986 45.100 -0.412 0.000 0.784 37 G HN 0.955 nan 8.290 nan 0.000 0.507 38 Y N -3.092 117.159 120.300 -0.081 0.000 3.929 38 Y HA -0.190 4.363 4.550 0.005 0.000 0.225 38 Y C 0.797 176.715 175.900 0.031 0.000 1.200 38 Y CA 0.360 58.431 58.100 -0.048 0.000 1.791 38 Y CB -2.248 36.216 38.460 0.007 0.000 1.561 38 Y HN 0.638 nan 8.280 nan 0.000 0.657 39 N N 0.817 119.577 118.700 0.100 0.000 2.437 39 N HA 0.287 5.029 4.740 0.004 0.000 0.259 39 N C 1.027 176.574 175.510 0.061 0.000 0.983 39 N CA 0.371 53.470 53.050 0.082 0.000 0.937 39 N CB 1.222 39.730 38.487 0.034 0.000 1.122 39 N HN 0.258 nan 8.380 nan 0.000 0.499 40 T N 0.917 115.523 114.554 0.088 0.000 3.035 40 T HA -0.097 4.255 4.350 0.004 0.000 0.268 40 T C 1.267 176.008 174.700 0.067 0.000 1.109 40 T CA 0.790 62.932 62.100 0.069 0.000 1.119 40 T CB -0.077 68.853 68.868 0.105 0.000 0.900 40 T HN 0.691 nan 8.240 nan 0.000 0.503 41 R N 1.060 121.595 120.500 0.058 0.000 2.334 41 R HA 0.635 4.977 4.340 0.004 0.000 0.216 41 R C 0.800 177.137 176.300 0.062 0.000 0.905 41 R CA -0.104 56.034 56.100 0.064 0.000 1.064 41 R CB -0.142 30.186 30.300 0.046 0.000 1.046 41 R HN 0.298 nan 8.270 nan 0.000 0.508 42 A N 1.748 124.599 122.820 0.052 0.000 2.511 42 A HA 0.308 4.630 4.320 0.004 0.000 0.242 42 A C 0.164 177.770 177.584 0.036 0.000 1.069 42 A CA 0.465 52.525 52.037 0.038 0.000 0.763 42 A CB 0.243 19.260 19.000 0.029 0.000 1.001 42 A HN 0.522 nan 8.150 nan 0.000 0.498 43 T N -0.209 114.344 114.554 -0.002 0.000 2.952 43 T HA 0.591 4.943 4.350 0.004 0.000 0.305 43 T C -0.978 173.688 174.700 -0.057 0.000 1.064 43 T CA -0.818 61.227 62.100 -0.091 0.000 1.008 43 T CB 1.386 70.158 68.868 -0.159 0.000 1.078 43 T HN 0.719 nan 8.240 nan 0.000 0.459 44 N N 1.535 120.189 118.700 -0.076 0.000 2.519 44 N HA 0.387 5.129 4.740 0.004 0.000 0.286 44 N C -1.699 173.812 175.510 0.003 0.000 1.079 44 N CA -0.713 52.334 53.050 -0.005 0.000 0.878 44 N CB 1.184 39.683 38.487 0.019 0.000 1.375 44 N HN 0.745 nan 8.380 nan 0.000 0.514 45 Y N 3.323 123.581 120.300 -0.070 0.000 2.319 45 Y HA 0.395 4.946 4.550 0.003 0.000 0.328 45 Y C -0.542 175.349 175.900 -0.016 0.000 1.133 45 Y CA -0.446 57.623 58.100 -0.053 0.000 1.265 45 Y CB 0.650 39.088 38.460 -0.037 0.000 1.218 45 Y HN 0.490 nan 8.280 nan 0.000 0.508 46 N N 6.017 124.295 118.700 -0.703 0.000 2.589 46 N HA 0.246 4.988 4.740 0.004 0.000 0.232 46 N C 0.535 175.552 175.510 -0.821 0.000 1.015 46 N CA 0.357 53.101 53.050 -0.510 0.000 0.931 46 N CB 1.575 39.911 38.487 -0.252 0.000 1.150 46 N HN 0.873 nan 8.380 nan 0.000 0.512 47 A N 2.082 124.533 122.820 -0.615 0.000 1.978 47 A HA -0.118 4.205 4.320 0.004 0.000 0.220 47 A C 2.103 179.590 177.584 -0.161 0.000 1.170 47 A CA 1.993 53.845 52.037 -0.309 0.000 0.636 47 A CB -0.701 18.301 19.000 0.004 0.000 0.810 47 A HN 0.601 nan 8.150 nan 0.000 0.448 48 G N 0.270 108.980 108.800 -0.151 0.000 2.440 48 G HA2 -0.210 3.752 3.960 0.004 0.000 0.218 48 G HA3 -0.210 3.752 3.960 0.004 0.000 0.218 48 G C 0.977 175.830 174.900 -0.078 0.000 1.154 48 G CA 1.560 46.610 45.100 -0.083 0.000 0.767 48 G HN 0.731 nan 8.290 nan 0.000 0.552 49 D N -2.423 117.904 120.400 -0.121 0.000 2.539 49 D HA 0.082 4.724 4.640 0.004 0.000 0.232 49 D C 1.046 177.296 176.300 -0.083 0.000 1.256 49 D CA -0.507 53.446 54.000 -0.080 0.000 0.810 49 D CB -0.270 40.493 40.800 -0.061 0.000 1.090 49 D HN 0.269 nan 8.370 nan 0.000 0.519 50 R N -0.138 120.274 120.500 -0.147 0.000 3.878 50 R HA -0.143 4.200 4.340 0.004 0.000 0.330 50 R C -0.111 176.199 176.300 0.018 0.000 1.186 50 R CA 1.024 57.105 56.100 -0.032 0.000 0.885 50 R CB -2.747 27.612 30.300 0.099 0.000 1.377 50 R HN 0.502 nan 8.270 nan 0.000 0.523 51 S N -1.098 114.544 115.700 -0.097 0.000 2.722 51 S HA 0.723 5.196 4.470 0.004 0.000 0.292 51 S C 0.177 174.778 174.600 0.002 0.000 1.135 51 S CA -0.575 57.625 58.200 -0.000 0.000 1.003 51 S CB 2.585 65.769 63.200 -0.027 0.000 1.067 51 S HN 0.094 nan 8.310 nan 0.000 0.546 52 T N 1.469 116.083 114.554 0.101 0.000 2.893 52 T HA 0.475 4.827 4.350 0.004 0.000 0.293 52 T C -1.667 173.012 174.700 -0.035 0.000 1.027 52 T CA -0.746 61.343 62.100 -0.018 0.000 0.988 52 T CB 1.337 70.109 68.868 -0.160 0.000 1.043 52 T HN 0.626 nan 8.240 nan 0.000 0.461 53 D N 1.893 122.229 120.400 -0.107 0.000 2.198 53 D HA 0.374 5.017 4.640 0.004 0.000 0.245 53 D C -0.900 175.333 176.300 -0.112 0.000 1.079 53 D CA -0.028 54.003 54.000 0.052 0.000 0.854 53 D CB 1.212 42.089 40.800 0.128 0.000 1.148 53 D HN 0.434 nan 8.370 nan 0.000 0.456 54 Y N 0.295 120.705 120.300 0.183 0.000 2.409 54 Y HA 0.485 5.039 4.550 0.005 0.000 0.343 54 Y C 1.166 177.153 175.900 0.146 0.000 0.973 54 Y CA -0.347 57.843 58.100 0.150 0.000 1.064 54 Y CB 2.174 40.720 38.460 0.143 0.000 1.207 54 Y HN 0.659 nan 8.280 nan 0.000 0.452 55 G N 1.989 110.938 108.800 0.248 0.000 2.645 55 G HA2 -0.322 3.640 3.960 0.004 0.000 0.239 55 G HA3 -0.322 3.640 3.960 0.004 0.000 0.239 55 G C 0.719 175.650 174.900 0.052 0.000 1.331 55 G CA 0.079 45.265 45.100 0.143 0.000 0.890 55 G HN 0.861 nan 8.290 nan 0.000 0.572 56 I N -0.894 119.630 120.570 -0.078 0.000 2.335 56 I HA -0.034 4.138 4.170 0.004 0.000 0.251 56 I C 2.077 177.976 176.117 -0.362 0.000 1.129 56 I CA 1.965 63.100 61.300 -0.275 0.000 1.402 56 I CB -0.141 37.583 38.000 -0.460 0.000 1.069 56 I HN 0.377 nan 8.210 nan 0.000 0.424 57 F N 0.465 120.434 119.950 0.032 0.000 2.695 57 F HA 0.205 4.734 4.527 0.005 0.000 0.303 57 F C 0.806 176.682 175.800 0.127 0.000 1.091 57 F CA -0.387 57.593 58.000 -0.032 0.000 1.300 57 F CB -0.232 38.748 39.000 -0.033 0.000 1.071 57 F HN -0.005 nan 8.300 nan 0.000 0.578 58 Q N 0.984 120.967 119.800 0.304 0.000 2.452 58 Q HA -0.214 4.128 4.340 0.004 0.000 0.318 58 Q C -0.214 176.092 176.000 0.510 0.000 1.386 58 Q CA 0.566 56.574 55.803 0.342 0.000 0.872 58 Q CB -1.940 26.962 28.738 0.273 0.000 1.151 58 Q HN 0.458 nan 8.270 nan 0.000 0.417 59 I N 1.126 121.999 120.570 0.506 0.000 2.471 59 I HA 0.050 4.222 4.170 0.004 0.000 0.286 59 I C 1.296 177.701 176.117 0.480 0.000 1.079 59 I CA 0.067 61.649 61.300 0.470 0.000 1.398 59 I CB 0.483 38.715 38.000 0.387 0.000 1.403 59 I HN 0.149 nan 8.210 nan 0.000 0.530 60 N N 3.977 122.977 118.700 0.501 0.000 2.514 60 N HA 0.009 4.751 4.740 0.004 0.000 0.277 60 N C 1.045 176.816 175.510 0.435 0.000 1.126 60 N CA -0.076 53.249 53.050 0.458 0.000 0.978 60 N CB 1.304 40.030 38.487 0.398 0.000 1.106 60 N HN 0.712 nan 8.380 nan 0.000 0.461 61 S N 3.362 119.261 115.700 0.332 0.000 2.481 61 S HA -0.119 4.353 4.470 0.004 0.000 0.231 61 S C 1.762 176.348 174.600 -0.024 0.000 0.996 61 S CA 0.416 58.739 58.200 0.206 0.000 0.942 61 S CB -0.011 63.374 63.200 0.308 0.000 0.768 61 S HN 0.703 nan 8.310 nan 0.000 0.520 62 R N 0.386 120.770 120.500 -0.193 0.000 2.081 62 R HA -0.086 4.257 4.340 0.004 0.000 0.235 62 R C 1.179 176.984 176.300 -0.826 0.000 1.131 62 R CA 1.950 57.689 56.100 -0.601 0.000 0.960 62 R CB -0.233 29.496 30.300 -0.951 0.000 0.856 62 R HN 0.653 nan 8.270 nan 0.000 0.436 63 Y N -3.897 116.192 120.300 -0.352 0.000 2.512 63 Y HA 0.204 4.757 4.550 0.004 0.000 0.268 63 Y C 1.178 176.617 175.900 -0.769 0.000 1.102 63 Y CA -0.643 57.029 58.100 -0.713 0.000 1.261 63 Y CB -0.104 37.544 38.460 -1.353 0.000 1.250 63 Y HN 0.021 nan 8.280 nan 0.000 0.506 64 W N 0.312 121.695 121.300 0.139 0.000 2.762 64 W HA 0.303 4.965 4.660 0.004 0.000 0.265 64 W C 0.573 177.099 176.519 0.011 0.000 1.263 64 W CA -0.015 57.368 57.345 0.064 0.000 1.411 64 W CB 0.179 29.690 29.460 0.086 0.000 1.065 64 W HN 0.031 nan 8.180 nan 0.000 0.609 65 c N -0.773 117.924 118.600 0.161 0.000 3.236 65 c HA 0.668 5.241 4.570 0.004 0.000 0.312 65 c C -0.651 173.437 174.090 -0.003 0.000 1.374 65 c CA -1.363 55.000 56.329 0.056 0.000 1.455 65 c CB 1.039 43.560 42.510 0.018 0.000 1.834 65 c HN 0.141 nan 8.230 nan 0.000 0.460 66 N N 0.814 119.497 118.700 -0.029 0.000 2.419 66 N HA 0.507 5.249 4.740 0.004 0.000 0.277 66 N C -0.062 175.415 175.510 -0.055 0.000 1.006 66 N CA -0.077 52.956 53.050 -0.028 0.000 0.923 66 N CB 1.139 39.621 38.487 -0.010 0.000 1.140 66 N HN 0.876 nan 8.380 nan 0.000 0.488 67 D N 1.937 122.326 120.400 -0.019 0.000 2.500 67 D HA 0.193 4.836 4.640 0.004 0.000 0.217 67 D C 1.193 177.513 176.300 0.033 0.000 1.159 67 D CA 0.320 54.323 54.000 0.004 0.000 0.828 67 D CB -0.368 40.480 40.800 0.080 0.000 1.039 67 D HN 0.682 nan 8.370 nan 0.000 0.512 68 G N 2.260 111.072 108.800 0.019 0.000 2.451 68 G HA2 -0.487 3.476 3.960 0.004 0.000 0.253 68 G HA3 -0.487 3.476 3.960 0.004 0.000 0.253 68 G C 1.138 176.054 174.900 0.027 0.000 1.033 68 G CA 1.127 46.238 45.100 0.017 0.000 0.633 68 G HN 0.630 nan 8.290 nan 0.000 0.537 69 K N 0.164 120.593 120.400 0.048 0.000 2.404 69 K HA 0.300 4.623 4.320 0.004 0.000 0.194 69 K C 0.295 176.932 176.600 0.063 0.000 1.023 69 K CA 0.762 57.081 56.287 0.054 0.000 1.094 69 K CB 0.203 32.741 32.500 0.064 0.000 0.841 69 K HN 0.272 nan 8.250 nan 0.000 0.523 70 T N 4.118 118.705 114.554 0.055 0.000 2.817 70 T HA 0.248 4.600 4.350 0.004 0.000 0.293 70 T C -2.562 172.133 174.700 -0.008 0.000 0.964 70 T CA -1.457 60.663 62.100 0.033 0.000 1.085 70 T CB 1.266 70.142 68.868 0.014 0.000 0.921 70 T HN 0.075 nan 8.240 nan 0.000 0.502 71 P HA 0.242 nan 4.420 nan 0.000 0.271 71 P C 0.936 178.195 177.300 -0.068 0.000 1.233 71 P CA -0.189 62.894 63.100 -0.029 0.000 0.764 71 P CB 0.122 31.811 31.700 -0.017 0.000 0.825 72 G N 2.777 111.538 108.800 -0.065 0.000 3.257 72 G HA2 0.091 4.054 3.960 0.004 0.000 0.881 72 G HA3 0.091 4.054 3.960 0.004 0.000 0.881 72 G C 0.612 175.439 174.900 -0.122 0.000 1.251 72 G CA 0.429 45.479 45.100 -0.084 0.000 1.386 72 G HN 0.614 nan 8.290 nan 0.000 0.823 73 A N -2.707 120.047 122.820 -0.110 0.000 1.758 73 A HA 0.632 4.954 4.320 0.004 0.000 0.172 73 A C 1.386 178.938 177.584 -0.054 0.000 1.924 73 A CA 1.547 53.521 52.037 -0.104 0.000 1.449 73 A CB -0.120 18.792 19.000 -0.147 0.000 1.075 73 A HN 2.099 nan 8.150 nan 0.000 0.777 74 S N -1.835 113.806 115.700 -0.100 0.000 2.848 74 S HA 0.083 4.555 4.470 0.004 0.000 0.163 74 S C -0.447 174.072 174.600 -0.135 0.000 0.810 74 S CA 0.488 58.599 58.200 -0.148 0.000 1.607 74 S CB -0.841 62.288 63.200 -0.118 0.000 1.189 74 S HN 0.683 nan 8.310 nan 0.000 0.610 75 N N 1.434 120.078 118.700 -0.094 0.000 2.664 75 N HA 0.623 5.365 4.740 0.004 0.000 0.287 75 N C 0.894 176.342 175.510 -0.103 0.000 1.869 75 N CA 0.437 53.456 53.050 -0.052 0.000 0.832 75 N CB 0.852 39.340 38.487 0.003 0.000 1.293 75 N HN 0.363 nan 8.380 nan 0.000 0.498 76 A N -0.452 122.284 122.820 -0.141 0.000 1.986 76 A HA -0.162 4.160 4.320 0.004 0.000 0.220 76 A C 1.915 179.310 177.584 -0.314 0.000 1.171 76 A CA 1.548 53.487 52.037 -0.163 0.000 0.640 76 A CB -0.699 18.240 19.000 -0.102 0.000 0.811 76 A HN 0.601 nan 8.150 nan 0.000 0.451 77 c N -1.893 116.644 118.600 -0.105 0.000 2.576 77 c HA 0.223 4.795 4.570 0.004 0.000 0.267 77 c C 0.649 174.613 174.090 -0.210 0.000 1.364 77 c CA 0.233 56.483 56.329 -0.133 0.000 1.723 77 c CB -2.115 40.443 42.510 0.080 0.000 1.778 77 c HN 0.812 nan 8.230 nan 0.000 0.572 78 H N -1.077 118.043 119.070 0.083 0.000 2.756 78 H HA -0.135 4.424 4.556 0.004 0.000 0.315 78 H C -0.385 174.965 175.328 0.038 0.000 1.210 78 H CA 0.233 56.309 56.048 0.048 0.000 1.150 78 H CB -1.754 28.033 29.762 0.040 0.000 1.463 78 H HN 0.462 nan 8.280 nan 0.000 0.427 79 L N -0.194 121.088 121.223 0.097 0.000 2.424 79 L HA 0.448 4.790 4.340 0.004 0.000 0.258 79 L C 0.275 177.155 176.870 0.016 0.000 0.995 79 L CA -0.961 53.914 54.840 0.058 0.000 0.821 79 L CB 2.211 44.298 42.059 0.047 0.000 1.383 79 L HN 0.220 nan 8.230 nan 0.000 0.410 80 S N -0.352 115.346 115.700 -0.003 0.000 2.565 80 S HA 0.076 4.549 4.470 0.004 0.000 0.276 80 S C 1.082 175.617 174.600 -0.110 0.000 1.326 80 S CA -0.642 57.531 58.200 -0.045 0.000 1.045 80 S CB 1.028 64.208 63.200 -0.033 0.000 0.918 80 S HN 0.709 nan 8.310 nan 0.000 0.505 81 c N 3.493 121.954 118.600 -0.231 0.000 2.419 81 c HA -0.029 4.543 4.570 0.004 0.000 0.281 81 c C 3.057 176.912 174.090 -0.391 0.000 1.336 81 c CA 1.056 57.080 56.329 -0.509 0.000 1.770 81 c CB -1.870 39.956 42.510 -1.141 0.000 1.929 81 c HN 1.013 nan 8.230 nan 0.000 0.509 82 S N 1.046 116.622 115.700 -0.206 0.000 2.383 82 S HA -0.178 4.294 4.470 0.004 0.000 0.229 82 S C 2.037 176.623 174.600 -0.023 0.000 1.030 82 S CA 1.582 59.741 58.200 -0.068 0.000 1.002 82 S CB -0.287 62.896 63.200 -0.028 0.000 0.829 82 S HN 0.650 nan 8.310 nan 0.000 0.467 83 A N 0.987 123.790 122.820 -0.029 0.000 2.024 83 A HA 0.059 4.382 4.320 0.004 0.000 0.220 83 A C 1.892 179.493 177.584 0.030 0.000 1.164 83 A CA 1.218 53.258 52.037 0.006 0.000 0.643 83 A CB -0.590 18.417 19.000 0.012 0.000 0.806 83 A HN 0.620 nan 8.150 nan 0.000 0.451 84 L N -0.956 120.286 121.223 0.031 0.000 2.612 84 L HA 0.172 4.514 4.340 0.004 0.000 0.230 84 L C 0.959 177.901 176.870 0.120 0.000 1.140 84 L CA 0.052 54.946 54.840 0.090 0.000 0.896 84 L CB -0.089 42.048 42.059 0.130 0.000 1.065 84 L HN 0.326 nan 8.230 nan 0.000 0.447 85 L N -1.028 120.253 121.223 0.098 0.000 2.906 85 L HA 0.215 4.557 4.340 0.004 0.000 0.255 85 L C 0.565 177.477 176.870 0.070 0.000 1.166 85 L CA -0.141 54.763 54.840 0.108 0.000 0.977 85 L CB 0.291 42.432 42.059 0.136 0.000 1.313 85 L HN 0.285 nan 8.230 nan 0.000 0.549 86 Q N 0.112 119.946 119.800 0.057 0.000 2.382 86 Q HA 0.028 4.371 4.340 0.004 0.000 0.229 86 Q C 0.154 176.182 176.000 0.046 0.000 1.006 86 Q CA -0.417 55.411 55.803 0.043 0.000 0.916 86 Q CB 1.189 29.948 28.738 0.036 0.000 1.235 86 Q HN 0.006 nan 8.270 nan 0.000 0.512 87 D N 0.183 120.599 120.400 0.026 0.000 2.183 87 D HA -0.099 4.543 4.640 0.004 0.000 0.203 87 D C 0.168 176.503 176.300 0.058 0.000 0.969 87 D CA 0.887 54.895 54.000 0.013 0.000 0.842 87 D CB 0.032 40.807 40.800 -0.042 0.000 0.957 87 D HN 0.360 nan 8.370 nan 0.000 0.484 88 N N 1.303 120.033 118.700 0.051 0.000 2.442 88 N HA 0.013 4.756 4.740 0.004 0.000 0.265 88 N C 0.865 176.421 175.510 0.076 0.000 1.138 88 N CA -0.075 53.015 53.050 0.067 0.000 0.956 88 N CB 0.800 39.309 38.487 0.036 0.000 1.067 88 N HN 0.128 nan 8.380 nan 0.000 0.474 89 I N 1.436 122.063 120.570 0.095 0.000 3.810 89 I HA 0.196 4.368 4.170 0.004 0.000 0.322 89 I C 1.522 177.649 176.117 0.017 0.000 1.288 89 I CA -0.306 61.019 61.300 0.043 0.000 1.143 89 I CB 0.025 38.011 38.000 -0.023 0.000 1.012 89 I HN 0.326 nan 8.210 nan 0.000 0.423 90 A N 1.976 124.805 122.820 0.015 0.000 1.892 90 A HA -0.224 4.098 4.320 0.004 0.000 0.218 90 A C 1.940 179.522 177.584 -0.004 0.000 1.188 90 A CA 2.306 54.340 52.037 -0.007 0.000 0.631 90 A CB -0.576 18.422 19.000 -0.003 0.000 0.822 90 A HN 0.511 nan 8.150 nan 0.000 0.447 91 D N -0.171 120.239 120.400 0.017 0.000 2.117 91 D HA -0.011 4.631 4.640 0.004 0.000 0.198 91 D C 2.258 178.583 176.300 0.043 0.000 0.982 91 D CA 1.471 55.487 54.000 0.026 0.000 0.828 91 D CB -0.470 40.350 40.800 0.034 0.000 0.967 91 D HN 0.431 nan 8.370 nan 0.000 0.464 92 A N 0.748 123.611 122.820 0.072 0.000 1.933 92 A HA -0.115 4.207 4.320 0.004 0.000 0.218 92 A C 2.533 180.214 177.584 0.161 0.000 1.175 92 A CA 0.997 53.124 52.037 0.151 0.000 0.628 92 A CB -0.663 18.436 19.000 0.165 0.000 0.814 92 A HN 0.130 nan 8.150 nan 0.000 0.444 93 V N -0.235 119.723 119.914 0.073 0.000 2.307 93 V HA -0.231 3.891 4.120 0.004 0.000 0.245 93 V C 3.057 179.011 176.094 -0.233 0.000 1.045 93 V CA 1.913 64.154 62.300 -0.099 0.000 1.024 93 V CB -1.105 30.634 31.823 -0.141 0.000 0.651 93 V HN 0.607 nan 8.190 nan 0.000 0.449 94 A N -1.336 121.400 122.820 -0.139 0.000 1.972 94 A HA -0.283 4.039 4.320 0.004 0.000 0.219 94 A C 2.388 179.902 177.584 -0.117 0.000 1.169 94 A CA 2.071 54.024 52.037 -0.140 0.000 0.635 94 A CB -1.048 17.915 19.000 -0.062 0.000 0.810 94 A HN 0.625 nan 8.150 nan 0.000 0.446 95 c N -0.984 117.578 118.600 -0.063 0.000 2.486 95 c HA 0.252 4.825 4.570 0.004 0.000 0.279 95 c C 3.135 177.151 174.090 -0.123 0.000 1.302 95 c CA 0.961 57.270 56.329 -0.034 0.000 1.720 95 c CB -1.224 41.317 42.510 0.050 0.000 2.030 95 c HN 0.673 nan 8.230 nan 0.000 0.490 96 A N 0.435 123.155 122.820 -0.167 0.000 1.933 96 A HA -0.172 4.150 4.320 0.004 0.000 0.218 96 A C 2.190 179.651 177.584 -0.205 0.000 1.175 96 A CA 1.802 53.697 52.037 -0.238 0.000 0.628 96 A CB -0.558 17.976 19.000 -0.777 0.000 0.814 96 A HN 0.766 nan 8.150 nan 0.000 0.444 97 K N -0.881 119.311 120.400 -0.347 0.000 2.097 97 K HA -0.157 4.165 4.320 0.004 0.000 0.205 97 K C 2.308 178.890 176.600 -0.030 0.000 1.050 97 K CA 1.501 57.574 56.287 -0.356 0.000 0.938 97 K CB -0.124 31.912 32.500 -0.773 0.000 0.718 97 K HN 0.396 nan 8.250 nan 0.000 0.442 98 R N 1.306 121.762 120.500 -0.072 0.000 2.075 98 R HA -0.094 4.248 4.340 0.004 0.000 0.232 98 R C 1.861 178.107 176.300 -0.089 0.000 1.126 98 R CA 1.325 57.427 56.100 0.003 0.000 0.963 98 R CB -0.728 29.595 30.300 0.038 0.000 0.858 98 R HN -0.061 nan 8.270 nan 0.000 0.435 99 V N 0.893 120.565 119.914 -0.404 0.000 2.282 99 V HA -0.264 3.858 4.120 0.004 0.000 0.249 99 V C 2.313 178.192 176.094 -0.358 0.000 1.057 99 V CA 1.986 63.753 62.300 -0.888 0.000 1.032 99 V CB -0.717 30.404 31.823 -1.169 0.000 0.645 99 V HN 0.496 nan 8.190 nan 0.000 0.447 100 V N -1.482 118.374 119.914 -0.096 0.000 3.141 100 V HA -0.060 4.062 4.120 0.004 0.000 0.265 100 V C 2.225 178.344 176.094 0.041 0.000 1.126 100 V CA 1.340 63.648 62.300 0.014 0.000 1.141 100 V CB -1.005 30.912 31.823 0.158 0.000 0.743 100 V HN 0.420 nan 8.190 nan 0.000 0.492 101 R N 0.430 120.975 120.500 0.075 0.000 2.235 101 R HA 0.035 4.377 4.340 0.004 0.000 0.213 101 R C 0.290 176.614 176.300 0.040 0.000 1.059 101 R CA 0.726 56.870 56.100 0.074 0.000 0.997 101 R CB -0.190 30.177 30.300 0.113 0.000 0.884 101 R HN 0.551 nan 8.270 nan 0.000 0.462 102 D N -0.085 120.337 120.400 0.037 0.000 2.344 102 D HA 0.053 4.695 4.640 0.004 0.000 0.244 102 D C -1.385 174.905 176.300 -0.016 0.000 1.134 102 D CA -1.917 52.103 54.000 0.034 0.000 0.930 102 D CB 0.724 41.576 40.800 0.088 0.000 1.175 102 D HN -0.171 nan 8.370 nan 0.000 0.437 103 P HA -0.199 nan 4.420 nan 0.000 0.217 103 P C 0.952 178.220 177.300 -0.054 0.000 1.151 103 P CA 1.387 64.466 63.100 -0.035 0.000 0.849 103 P CB 0.257 31.940 31.700 -0.028 0.000 0.787 104 Q N -0.996 118.765 119.800 -0.065 0.000 2.291 104 Q HA 0.037 4.380 4.340 0.004 0.000 0.205 104 Q C 1.461 177.386 176.000 -0.126 0.000 0.970 104 Q CA 0.760 56.511 55.803 -0.085 0.000 0.876 104 Q CB -0.492 28.189 28.738 -0.095 0.000 0.935 104 Q HN 0.262 nan 8.270 nan 0.000 0.455 105 G N 1.395 110.116 108.800 -0.131 0.000 2.582 105 G HA2 -0.384 3.578 3.960 0.004 0.000 0.288 105 G HA3 -0.384 3.578 3.960 0.004 0.000 0.288 105 G C 0.542 175.302 174.900 -0.233 0.000 1.247 105 G CA 0.219 45.219 45.100 -0.167 0.000 0.972 105 G HN 0.378 nan 8.290 nan 0.000 0.557 106 I N 1.458 121.796 120.570 -0.386 0.000 2.530 106 I HA -0.047 4.125 4.170 0.004 0.000 0.257 106 I C 2.675 178.571 176.117 -0.369 0.000 1.179 106 I CA 1.985 62.968 61.300 -0.529 0.000 1.440 106 I CB -0.174 37.111 38.000 -1.192 0.000 1.087 106 I HN 0.491 nan 8.210 nan 0.000 0.440 107 R N 0.282 120.610 120.500 -0.286 0.000 2.285 107 R HA -0.037 4.306 4.340 0.004 0.000 0.213 107 R C 2.267 178.572 176.300 0.007 0.000 1.068 107 R CA 0.823 56.913 56.100 -0.018 0.000 1.004 107 R CB -0.470 29.841 30.300 0.018 0.000 0.873 107 R HN 0.454 nan 8.270 nan 0.000 0.467 108 A N 0.679 123.423 122.820 -0.127 0.000 2.032 108 A HA -0.145 4.178 4.320 0.004 0.000 0.221 108 A C 0.354 177.800 177.584 -0.229 0.000 1.165 108 A CA 0.787 52.654 52.037 -0.282 0.000 0.645 108 A CB -0.207 18.435 19.000 -0.597 0.000 0.807 108 A HN 0.292 nan 8.150 nan 0.000 0.453 109 W N -0.768 120.537 121.300 0.009 0.000 2.349 109 W HA 0.383 5.045 4.660 0.004 0.000 0.309 109 W C 1.072 177.670 176.519 0.131 0.000 1.083 109 W CA -0.749 56.646 57.345 0.083 0.000 1.224 109 W CB 1.391 30.912 29.460 0.101 0.000 1.256 109 W HN -0.001 nan 8.180 nan 0.000 0.461 110 V N 4.768 124.854 119.914 0.286 0.000 2.407 110 V HA -0.280 3.843 4.120 0.004 0.000 0.248 110 V C 2.061 178.264 176.094 0.182 0.000 1.055 110 V CA 2.832 65.248 62.300 0.193 0.000 1.049 110 V CB -0.406 31.489 31.823 0.120 0.000 0.662 110 V HN 0.672 nan 8.190 nan 0.000 0.455 111 A N -1.048 121.903 122.820 0.218 0.000 1.940 111 A HA -0.294 4.028 4.320 0.004 0.000 0.219 111 A C 1.937 179.579 177.584 0.098 0.000 1.176 111 A CA 2.078 54.193 52.037 0.130 0.000 0.631 111 A CB -1.090 18.025 19.000 0.192 0.000 0.814 111 A HN 0.863 nan 8.150 nan 0.000 0.446 112 W N 0.753 122.085 121.300 0.054 0.000 2.355 112 W HA -0.176 4.486 4.660 0.004 0.000 0.309 112 W C 2.391 178.890 176.519 -0.034 0.000 1.206 112 W CA 1.996 59.339 57.345 -0.003 0.000 1.284 112 W CB -0.115 29.353 29.460 0.014 0.000 1.145 112 W HN 0.248 nan 8.180 nan 0.000 0.502 113 R N -0.115 120.465 120.500 0.134 0.000 2.081 113 R HA -0.165 4.178 4.340 0.004 0.000 0.235 113 R C 1.870 178.035 176.300 -0.225 0.000 1.131 113 R CA 1.648 57.701 56.100 -0.079 0.000 0.960 113 R CB -0.893 29.462 30.300 0.092 0.000 0.856 113 R HN 0.239 nan 8.270 nan 0.000 0.436 114 N N 0.435 119.035 118.700 -0.168 0.000 2.142 114 N HA -0.094 4.648 4.740 0.004 0.000 0.186 114 N C 1.541 176.846 175.510 -0.343 0.000 1.023 114 N CA 1.185 54.105 53.050 -0.217 0.000 0.852 114 N CB -0.002 38.374 38.487 -0.184 0.000 0.998 114 N HN 0.226 nan 8.380 nan 0.000 0.424 115 R N -1.048 119.186 120.500 -0.443 0.000 2.373 115 R HA 0.322 4.664 4.340 0.004 0.000 0.221 115 R C 0.982 177.003 176.300 -0.466 0.000 0.893 115 R CA 0.155 55.893 56.100 -0.604 0.000 1.049 115 R CB 0.230 29.820 30.300 -1.182 0.000 1.119 115 R HN 0.262 nan 8.270 nan 0.000 0.535 116 c N -0.023 118.235 118.600 -0.570 0.000 2.878 116 c HA 0.155 4.727 4.570 0.004 0.000 0.490 116 c C 1.215 174.811 174.090 -0.824 0.000 1.339 116 c CA -0.398 55.559 56.329 -0.621 0.000 2.353 116 c CB 0.098 42.147 42.510 -0.768 0.000 3.174 116 c HN 0.390 nan 8.230 nan 0.000 0.569 117 Q N 2.140 121.174 119.800 -1.278 0.000 2.286 117 Q HA 0.035 4.377 4.340 0.004 0.000 0.290 117 Q C -0.090 175.647 176.000 -0.438 0.000 1.049 117 Q CA 0.936 56.110 55.803 -1.048 0.000 0.923 117 Q CB -0.110 27.964 28.738 -1.106 0.000 1.183 117 Q HN 0.668 nan 8.270 nan 0.000 0.383 118 N N 1.501 120.051 118.700 -0.250 0.000 2.741 118 N HA -0.201 4.542 4.740 0.004 0.000 0.250 118 N C -1.119 174.326 175.510 -0.108 0.000 1.115 118 N CA 0.570 53.545 53.050 -0.126 0.000 0.724 118 N CB -0.287 38.136 38.487 -0.106 0.000 1.090 118 N HN 0.545 nan 8.380 nan 0.000 0.558 119 R N 0.425 120.858 120.500 -0.113 0.000 2.902 119 R HA 0.334 4.677 4.340 0.004 0.000 0.258 119 R C -0.524 175.776 176.300 0.001 0.000 1.071 119 R CA -0.764 55.301 56.100 -0.058 0.000 1.024 119 R CB 0.498 30.769 30.300 -0.049 0.000 1.184 119 R HN 0.002 nan 8.270 nan 0.000 0.492 120 D N 1.520 121.934 120.400 0.023 0.000 2.374 120 D HA 0.079 4.721 4.640 0.004 0.000 0.240 120 D C 0.788 177.146 176.300 0.097 0.000 1.229 120 D CA -0.249 53.777 54.000 0.044 0.000 0.895 120 D CB 0.704 41.518 40.800 0.023 0.000 1.046 120 D HN 0.350 nan 8.370 nan 0.000 0.498 121 V N 1.846 121.849 119.914 0.149 0.000 3.444 121 V HA 0.248 4.370 4.120 0.004 0.000 0.308 121 V C 1.779 178.046 176.094 0.288 0.000 1.371 121 V CA -0.124 62.365 62.300 0.314 0.000 1.141 121 V CB -0.418 31.590 31.823 0.309 0.000 1.037 121 V HN 0.305 nan 8.190 nan 0.000 0.433 122 R N 1.704 122.287 120.500 0.139 0.000 2.152 122 R HA -0.189 4.153 4.340 0.004 0.000 0.232 122 R C 2.392 178.725 176.300 0.055 0.000 1.117 122 R CA 2.007 58.166 56.100 0.098 0.000 0.981 122 R CB -0.366 29.967 30.300 0.055 0.000 0.870 122 R HN 0.885 nan 8.270 nan 0.000 0.451 123 Q N -0.215 119.560 119.800 -0.040 0.000 2.152 123 Q HA -0.233 4.109 4.340 0.004 0.000 0.206 123 Q C 1.187 177.074 176.000 -0.188 0.000 0.985 123 Q CA 1.828 57.526 55.803 -0.175 0.000 0.863 123 Q CB -0.638 27.897 28.738 -0.340 0.000 0.904 123 Q HN 0.430 nan 8.270 nan 0.000 0.422 124 Y N 1.101 121.450 120.300 0.083 0.000 2.421 124 Y HA -0.077 4.475 4.550 0.003 0.000 0.292 124 Y C 2.203 178.141 175.900 0.063 0.000 1.136 124 Y CA 1.133 59.290 58.100 0.095 0.000 1.255 124 Y CB 0.176 38.717 38.460 0.135 0.000 0.991 124 Y HN 0.250 nan 8.280 nan 0.000 0.552 125 V N -2.124 117.886 119.914 0.160 0.000 3.477 125 V HA 0.119 4.241 4.120 0.004 0.000 0.297 125 V C 0.566 176.693 176.094 0.054 0.000 1.433 125 V CA -0.418 61.942 62.300 0.100 0.000 1.052 125 V CB -0.701 31.186 31.823 0.107 0.000 0.895 125 V HN 0.296 nan 8.190 nan 0.000 0.438 126 Q N 1.939 121.762 119.800 0.038 0.000 2.286 126 Q HA 0.361 4.703 4.340 0.004 0.000 0.290 126 Q C 0.978 176.985 176.000 0.013 0.000 1.049 126 Q CA 0.843 56.657 55.803 0.019 0.000 0.923 126 Q CB 0.473 29.214 28.738 0.004 0.000 1.183 126 Q HN 1.161 nan 8.270 nan 0.000 0.383 127 G N 2.658 111.466 108.800 0.013 0.000 2.179 127 G HA2 -0.299 3.663 3.960 0.004 0.000 0.257 127 G HA3 -0.299 3.663 3.960 0.004 0.000 0.257 127 G C 0.382 175.288 174.900 0.009 0.000 1.010 127 G CA 0.155 45.261 45.100 0.009 0.000 0.736 127 G HN 0.764 nan 8.290 nan 0.000 0.513 128 c N -0.087 118.521 118.600 0.013 0.000 2.696 128 c HA 0.547 5.120 4.570 0.004 0.000 0.264 128 c C 2.307 176.403 174.090 0.009 0.000 1.288 128 c CA 0.484 56.818 56.329 0.009 0.000 1.717 128 c CB -0.864 41.650 42.510 0.008 0.000 1.893 128 c HN 2.040 nan 8.230 nan 0.000 0.577 129 G N 1.335 110.143 108.800 0.013 0.000 2.147 129 G HA2 -0.176 3.787 3.960 0.004 0.000 0.244 129 G HA3 -0.176 3.787 3.960 0.004 0.000 0.244 129 G C 0.104 175.012 174.900 0.015 0.000 1.005 129 G CA 0.638 45.745 45.100 0.012 0.000 0.713 129 G HN 0.917 nan 8.290 nan 0.000 0.515 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.314 62.300 0.024 0.000 1.235 130 V CB 0.000 31.838 31.823 0.025 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556