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 2mei_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQYN 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 0.000 176.568 176.600 -0.053 0.000 0.988 1 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 1 K CB 0.000 32.349 32.500 -0.252 0.000 1.064 2 V N 4.758 124.631 119.914 -0.068 0.000 2.311 2 V HA 0.402 4.524 4.120 0.004 0.000 0.275 2 V C -0.272 175.823 176.094 0.002 0.000 1.022 2 V CA -0.604 61.716 62.300 0.034 0.000 0.830 2 V CB 0.139 31.983 31.823 0.035 0.000 1.012 2 V HN 0.552 nan 8.190 nan 0.000 0.452 3 F N 2.434 122.396 119.950 0.020 0.000 2.450 3 F HA 0.262 4.791 4.527 0.003 0.000 0.339 3 F C 1.174 176.947 175.800 -0.045 0.000 1.146 3 F CA 0.115 58.091 58.000 -0.040 0.000 1.267 3 F CB 0.614 39.544 39.000 -0.116 0.000 1.178 3 F HN 0.458 nan 8.300 nan 0.000 0.585 4 E N 1.573 121.842 120.200 0.115 0.000 2.277 4 E HA 0.202 4.554 4.350 0.004 0.000 0.274 4 E C 0.926 177.477 176.600 -0.082 0.000 1.022 4 E CA -0.656 55.767 56.400 0.039 0.000 0.853 4 E CB 1.376 31.087 29.700 0.020 0.000 1.086 4 E HN 0.539 nan 8.360 nan 0.000 0.397 5 R N 1.544 121.957 120.500 -0.146 0.000 2.143 5 R HA -0.254 4.088 4.340 0.004 0.000 0.239 5 R C 1.764 177.946 176.300 -0.195 0.000 1.126 5 R CA 2.506 58.431 56.100 -0.292 0.000 0.927 5 R CB -0.504 29.759 30.300 -0.062 0.000 0.860 5 R HN 0.676 nan 8.270 nan 0.000 0.433 6 c N 0.399 118.953 118.600 -0.077 0.000 2.432 6 c HA -0.024 4.549 4.570 0.004 0.000 0.280 6 c C 2.538 176.608 174.090 -0.033 0.000 1.353 6 c CA 0.694 56.996 56.329 -0.045 0.000 1.766 6 c CB -0.873 41.627 42.510 -0.015 0.000 1.924 6 c HN 0.666 nan 8.230 nan 0.000 0.509 7 E N 0.798 120.994 120.200 -0.006 0.000 2.051 7 E HA -0.242 4.110 4.350 0.004 0.000 0.192 7 E C 2.066 178.700 176.600 0.055 0.000 0.991 7 E CA 1.181 57.618 56.400 0.062 0.000 0.799 7 E CB -0.203 29.573 29.700 0.126 0.000 0.748 7 E HN 0.507 nan 8.360 nan 0.000 0.449 8 L N 0.939 122.135 121.223 -0.046 0.000 2.046 8 L HA -0.066 4.276 4.340 0.004 0.000 0.208 8 L C 2.291 179.013 176.870 -0.247 0.000 1.077 8 L CA 2.134 56.764 54.840 -0.350 0.000 0.747 8 L CB -0.741 40.943 42.059 -0.624 0.000 0.896 8 L HN 0.191 nan 8.230 nan 0.000 0.432 9 A N -0.188 122.535 122.820 -0.162 0.000 1.883 9 A HA -0.241 4.081 4.320 0.004 0.000 0.217 9 A C 2.422 179.974 177.584 -0.054 0.000 1.186 9 A CA 1.997 53.986 52.037 -0.081 0.000 0.624 9 A CB -0.579 18.399 19.000 -0.036 0.000 0.822 9 A HN 0.522 nan 8.150 nan 0.000 0.444 10 R N -1.087 119.389 120.500 -0.040 0.000 2.115 10 R HA -0.063 4.279 4.340 0.004 0.000 0.230 10 R C 2.213 178.494 176.300 -0.031 0.000 1.111 10 R CA 1.635 57.722 56.100 -0.021 0.000 0.976 10 R CB -0.653 29.645 30.300 -0.004 0.000 0.870 10 R HN 0.546 nan 8.270 nan 0.000 0.445 11 T N 1.706 116.232 114.554 -0.048 0.000 2.737 11 T HA -0.060 4.292 4.350 0.004 0.000 0.265 11 T C 1.908 176.550 174.700 -0.098 0.000 1.038 11 T CA 0.964 63.031 62.100 -0.055 0.000 1.144 11 T CB -0.121 68.715 68.868 -0.053 0.000 0.866 11 T HN 0.122 nan 8.240 nan 0.000 0.434 12 L N 0.631 121.772 121.223 -0.137 0.000 2.083 12 L HA -0.088 4.254 4.340 0.004 0.000 0.209 12 L C 2.703 179.506 176.870 -0.112 0.000 1.083 12 L CA 1.329 56.078 54.840 -0.152 0.000 0.752 12 L CB -0.461 41.508 42.059 -0.149 0.000 0.899 12 L HN 0.214 nan 8.230 nan 0.000 0.433 13 K N 0.423 120.787 120.400 -0.061 0.000 2.097 13 K HA -0.213 4.109 4.320 0.004 0.000 0.205 13 K C 2.328 178.908 176.600 -0.033 0.000 1.050 13 K CA 1.200 57.469 56.287 -0.030 0.000 0.938 13 K CB -0.000 32.498 32.500 -0.004 0.000 0.718 13 K HN 0.091 nan 8.250 nan 0.000 0.442 14 R N 0.473 120.951 120.500 -0.037 0.000 2.148 14 R HA -0.028 4.315 4.340 0.004 0.000 0.227 14 R C 1.534 177.808 176.300 -0.044 0.000 1.103 14 R CA 0.882 56.965 56.100 -0.030 0.000 0.983 14 R CB -0.002 30.285 30.300 -0.021 0.000 0.874 14 R HN 0.217 nan 8.270 nan 0.000 0.451 15 L N -0.061 121.118 121.223 -0.073 0.000 2.627 15 L HA 0.223 4.566 4.340 0.004 0.000 0.232 15 L C 0.840 177.636 176.870 -0.123 0.000 1.150 15 L CA 0.393 55.173 54.840 -0.101 0.000 0.917 15 L CB 0.386 42.367 42.059 -0.130 0.000 1.104 15 L HN 0.491 nan 8.230 nan 0.000 0.445 16 G N -0.200 108.550 108.800 -0.083 0.000 2.176 16 G HA2 -0.287 3.676 3.960 0.004 0.000 0.252 16 G HA3 -0.287 3.676 3.960 0.004 0.000 0.252 16 G C 0.790 175.650 174.900 -0.066 0.000 1.024 16 G CA 0.224 45.294 45.100 -0.049 0.000 0.755 16 G HN 0.169 nan 8.290 nan 0.000 0.507 17 M N -0.044 119.473 119.600 -0.138 0.000 2.476 17 M HA 0.125 4.607 4.480 0.004 0.000 0.262 17 M C 0.911 177.263 176.300 0.086 0.000 1.111 17 M CA 0.275 55.446 55.300 -0.216 0.000 1.127 17 M CB -0.480 31.774 32.600 -0.577 0.000 1.376 17 M HN 0.267 nan 8.290 nan 0.000 0.465 18 D N 1.146 121.608 120.400 0.103 0.000 2.363 18 D HA 0.295 4.938 4.640 0.004 0.000 0.263 18 D C 1.166 177.577 176.300 0.185 0.000 1.258 18 D CA 1.269 55.371 54.000 0.171 0.000 0.907 18 D CB 0.178 41.041 40.800 0.105 0.000 1.107 18 D HN 0.567 nan 8.370 nan 0.000 0.495 19 G N 3.638 112.574 108.800 0.226 0.000 2.159 19 G HA2 -0.332 3.630 3.960 0.004 0.000 0.256 19 G HA3 -0.332 3.630 3.960 0.004 0.000 0.256 19 G C 0.249 175.252 174.900 0.172 0.000 0.977 19 G CA 0.158 45.351 45.100 0.156 0.000 0.652 19 G HN 0.596 nan 8.290 nan 0.000 0.531 20 Y N 2.526 122.939 120.300 0.188 0.000 2.677 20 Y HA 0.368 4.920 4.550 0.004 0.000 0.335 20 Y C 1.483 177.474 175.900 0.151 0.000 1.162 20 Y CA 0.330 58.527 58.100 0.161 0.000 1.483 20 Y CB 0.299 38.857 38.460 0.162 0.000 1.209 20 Y HN 0.351 nan 8.280 nan 0.000 0.528 21 R N 4.124 124.340 120.500 -0.472 0.000 3.525 21 R HA -0.206 4.136 4.340 0.004 0.000 0.276 21 R C 0.981 177.199 176.300 -0.137 0.000 1.116 21 R CA 0.935 56.839 56.100 -0.327 0.000 0.745 21 R CB -2.230 27.886 30.300 -0.307 0.000 1.185 21 R HN 1.408 nan 8.270 nan 0.000 0.454 22 G N -0.520 108.228 108.800 -0.086 0.000 2.162 22 G HA2 -0.326 3.636 3.960 0.004 0.000 0.260 22 G HA3 -0.326 3.636 3.960 0.004 0.000 0.260 22 G C 0.250 175.116 174.900 -0.058 0.000 0.976 22 G CA 0.369 45.434 45.100 -0.057 0.000 0.655 22 G HN 0.428 nan 8.290 nan 0.000 0.533 23 I N 2.535 123.081 120.570 -0.039 0.000 2.312 23 I HA 0.395 4.567 4.170 0.004 0.000 0.290 23 I C 1.142 177.260 176.117 0.002 0.000 1.008 23 I CA -0.277 60.932 61.300 -0.153 0.000 1.226 23 I CB 1.469 39.187 38.000 -0.470 0.000 1.371 23 I HN 0.311 nan 8.210 nan 0.000 0.468 24 S N 5.499 121.192 115.700 -0.012 0.000 2.584 24 S HA 0.101 4.573 4.470 0.004 0.000 0.270 24 S C 0.991 175.699 174.600 0.179 0.000 1.346 24 S CA -0.643 57.612 58.200 0.092 0.000 1.018 24 S CB 1.226 64.470 63.200 0.074 0.000 0.899 24 S HN 0.603 nan 8.310 nan 0.000 0.542 25 L N 2.378 123.745 121.223 0.240 0.000 2.042 25 L HA -0.004 4.338 4.340 0.004 0.000 0.210 25 L C 2.672 179.685 176.870 0.238 0.000 1.076 25 L CA 2.435 57.450 54.840 0.291 0.000 0.749 25 L CB -1.601 40.563 42.059 0.176 0.000 0.893 25 L HN 0.973 nan 8.230 nan 0.000 0.432 26 A N -0.858 122.068 122.820 0.176 0.000 1.978 26 A HA -0.223 4.099 4.320 0.004 0.000 0.220 26 A C 2.132 179.795 177.584 0.132 0.000 1.170 26 A CA 1.859 54.006 52.037 0.183 0.000 0.636 26 A CB -0.715 18.400 19.000 0.192 0.000 0.810 26 A HN 0.632 nan 8.150 nan 0.000 0.448 27 N N -1.192 117.562 118.700 0.091 0.000 2.171 27 N HA -0.148 4.594 4.740 0.004 0.000 0.184 27 N C 1.612 177.111 175.510 -0.017 0.000 1.021 27 N CA 1.307 54.387 53.050 0.051 0.000 0.854 27 N CB -0.330 38.129 38.487 -0.047 0.000 0.994 27 N HN 0.776 nan 8.380 nan 0.000 0.426 28 W N 1.182 122.480 121.300 -0.003 0.000 2.388 28 W HA 0.020 4.681 4.660 0.003 0.000 0.294 28 W C 2.397 178.946 176.519 0.051 0.000 1.212 28 W CA 0.172 57.493 57.345 -0.041 0.000 1.271 28 W CB -0.116 29.317 29.460 -0.046 0.000 1.126 28 W HN 0.001 nan 8.180 nan 0.000 0.535 29 M N -0.842 118.906 119.600 0.247 0.000 2.132 29 M HA -0.183 4.299 4.480 0.004 0.000 0.263 29 M C 2.210 178.486 176.300 -0.040 0.000 1.065 29 M CA 1.196 56.590 55.300 0.157 0.000 1.122 29 M CB -1.927 30.775 32.600 0.170 0.000 1.365 29 M HN 0.200 nan 8.290 nan 0.000 0.411 30 c N 0.652 119.031 118.600 -0.368 0.000 2.429 30 c HA -0.157 4.416 4.570 0.004 0.000 0.277 30 c C 2.808 176.850 174.090 -0.080 0.000 1.262 30 c CA 0.830 56.735 56.329 -0.708 0.000 1.733 30 c CB -1.245 40.922 42.510 -0.572 0.000 2.010 30 c HN 0.517 nan 8.230 nan 0.000 0.483 31 L N 2.150 123.410 121.223 0.062 0.000 1.994 31 L HA 0.035 4.377 4.340 0.004 0.000 0.208 31 L C 2.693 179.611 176.870 0.080 0.000 1.071 31 L CA 2.758 57.656 54.840 0.097 0.000 0.745 31 L CB -1.081 40.943 42.059 -0.059 0.000 0.892 31 L HN 0.351 nan 8.230 nan 0.000 0.431 32 A N -0.541 122.368 122.820 0.148 0.000 1.940 32 A HA -0.275 4.048 4.320 0.004 0.000 0.219 32 A C 2.315 179.801 177.584 -0.164 0.000 1.176 32 A CA 2.041 54.065 52.037 -0.023 0.000 0.631 32 A CB -0.665 18.307 19.000 -0.047 0.000 0.814 32 A HN 0.525 nan 8.150 nan 0.000 0.446 33 K N -0.779 119.463 120.400 -0.265 0.000 2.002 33 K HA -0.177 4.145 4.320 0.004 0.000 0.209 33 K C 1.574 177.744 176.600 -0.716 0.000 1.048 33 K CA 2.009 57.809 56.287 -0.811 0.000 0.930 33 K CB -0.645 31.453 32.500 -0.671 0.000 0.714 33 K HN 0.619 nan 8.250 nan 0.000 0.438 34 W N 1.078 122.282 121.300 -0.160 0.000 2.518 34 W HA 0.059 4.720 4.660 0.001 0.000 0.273 34 W C 2.083 178.557 176.519 -0.075 0.000 1.247 34 W CA 0.267 57.552 57.345 -0.099 0.000 1.288 34 W CB 0.208 29.628 29.460 -0.066 0.000 1.107 34 W HN 0.114 nan 8.180 nan 0.000 0.586 35 E N -0.281 119.960 120.200 0.067 0.000 2.076 35 E HA -0.106 4.246 4.350 0.004 0.000 0.190 35 E C 1.893 178.489 176.600 -0.006 0.000 0.979 35 E CA 1.811 58.240 56.400 0.048 0.000 0.807 35 E CB -0.400 29.306 29.700 0.009 0.000 0.761 35 E HN 0.324 nan 8.360 nan 0.000 0.454 36 S N -2.541 113.104 115.700 -0.093 0.000 2.820 36 S HA 0.324 4.797 4.470 0.004 0.000 0.265 36 S C 1.214 175.722 174.600 -0.154 0.000 1.043 36 S CA 0.397 58.544 58.200 -0.089 0.000 1.245 36 S CB 0.967 64.127 63.200 -0.067 0.000 1.187 36 S HN 0.237 nan 8.310 nan 0.000 0.673 37 G N 1.477 110.085 108.800 -0.320 0.000 2.221 37 G HA2 -0.292 3.670 3.960 0.004 0.000 0.265 37 G HA3 -0.292 3.670 3.960 0.004 0.000 0.265 37 G C 0.235 174.945 174.900 -0.316 0.000 1.041 37 G CA 0.071 44.897 45.100 -0.456 0.000 0.807 37 G HN 0.952 nan 8.290 nan 0.000 0.502 38 Y N -3.134 117.107 120.300 -0.099 0.000 4.177 38 Y HA -0.193 4.360 4.550 0.005 0.000 0.227 38 Y C 0.812 176.736 175.900 0.040 0.000 1.154 38 Y CA 0.403 58.469 58.100 -0.056 0.000 1.887 38 Y CB -2.234 36.232 38.460 0.010 0.000 1.594 38 Y HN 0.679 nan 8.280 nan 0.000 0.668 39 N N 0.807 119.566 118.700 0.098 0.000 2.444 39 N HA 0.288 5.030 4.740 0.004 0.000 0.262 39 N C 1.017 176.576 175.510 0.082 0.000 0.974 39 N CA 0.375 53.480 53.050 0.091 0.000 0.933 39 N CB 1.178 39.689 38.487 0.039 0.000 1.137 39 N HN 0.247 nan 8.380 nan 0.000 0.498 40 T N 1.189 115.817 114.554 0.122 0.000 2.995 40 T HA -0.132 4.220 4.350 0.004 0.000 0.269 40 T C 1.249 176.016 174.700 0.111 0.000 1.091 40 T CA 0.911 63.083 62.100 0.120 0.000 1.128 40 T CB -0.078 68.885 68.868 0.158 0.000 0.891 40 T HN 0.662 nan 8.240 nan 0.000 0.492 41 R N 1.299 121.853 120.500 0.090 0.000 2.359 41 R HA 0.661 5.003 4.340 0.004 0.000 0.231 41 R C 0.707 177.062 176.300 0.092 0.000 0.913 41 R CA -0.009 56.148 56.100 0.095 0.000 1.075 41 R CB -0.303 30.039 30.300 0.070 0.000 1.087 41 R HN 0.300 nan 8.270 nan 0.000 0.515 42 A N 1.336 124.203 122.820 0.080 0.000 2.488 42 A HA 0.391 4.713 4.320 0.004 0.000 0.249 42 A C 0.103 177.727 177.584 0.067 0.000 1.083 42 A CA 0.352 52.425 52.037 0.060 0.000 0.768 42 A CB 0.137 19.160 19.000 0.039 0.000 1.017 42 A HN 0.522 nan 8.150 nan 0.000 0.496 43 T N 0.120 114.691 114.554 0.029 0.000 2.912 43 T HA 0.667 5.019 4.350 0.004 0.000 0.299 43 T C -0.955 173.724 174.700 -0.034 0.000 1.052 43 T CA -0.948 61.125 62.100 -0.045 0.000 0.996 43 T CB 1.325 70.150 68.868 -0.072 0.000 1.070 43 T HN 0.540 nan 8.240 nan 0.000 0.465 44 N N 1.030 119.692 118.700 -0.064 0.000 2.480 44 N HA 0.385 5.128 4.740 0.004 0.000 0.289 44 N C -1.930 173.585 175.510 0.008 0.000 1.073 44 N CA -0.676 52.374 53.050 -0.001 0.000 0.885 44 N CB 1.512 40.008 38.487 0.016 0.000 1.421 44 N HN 0.728 nan 8.380 nan 0.000 0.503 45 Y N 2.133 122.395 120.300 -0.063 0.000 2.335 45 Y HA 0.328 4.880 4.550 0.003 0.000 0.331 45 Y C -0.464 175.427 175.900 -0.015 0.000 1.094 45 Y CA -0.415 57.656 58.100 -0.048 0.000 1.253 45 Y CB 0.605 39.046 38.460 -0.031 0.000 1.203 45 Y HN 0.460 nan 8.280 nan 0.000 0.508 46 N N 6.011 124.312 118.700 -0.665 0.000 2.609 46 N HA 0.246 4.989 4.740 0.004 0.000 0.234 46 N C 0.472 175.504 175.510 -0.796 0.000 1.001 46 N CA 0.316 53.070 53.050 -0.494 0.000 0.926 46 N CB 1.620 39.951 38.487 -0.259 0.000 1.130 46 N HN 0.873 nan 8.380 nan 0.000 0.510 47 A N 2.026 124.491 122.820 -0.591 0.000 1.978 47 A HA -0.094 4.228 4.320 0.004 0.000 0.220 47 A C 2.097 179.585 177.584 -0.159 0.000 1.170 47 A CA 1.929 53.780 52.037 -0.310 0.000 0.636 47 A CB -0.687 18.338 19.000 0.041 0.000 0.810 47 A HN 0.596 nan 8.150 nan 0.000 0.448 48 G N 0.242 108.961 108.800 -0.134 0.000 2.450 48 G HA2 -0.204 3.758 3.960 0.004 0.000 0.220 48 G HA3 -0.204 3.758 3.960 0.004 0.000 0.220 48 G C 0.949 175.807 174.900 -0.070 0.000 1.130 48 G CA 1.527 46.583 45.100 -0.072 0.000 0.760 48 G HN 0.728 nan 8.290 nan 0.000 0.557 49 D N -2.240 118.091 120.400 -0.114 0.000 2.539 49 D HA 0.057 4.699 4.640 0.004 0.000 0.232 49 D C 0.980 177.228 176.300 -0.086 0.000 1.256 49 D CA -0.544 53.408 54.000 -0.080 0.000 0.810 49 D CB -0.319 40.445 40.800 -0.061 0.000 1.090 49 D HN 0.243 nan 8.370 nan 0.000 0.519 50 R N -0.036 120.382 120.500 -0.137 0.000 3.770 50 R HA -0.134 4.208 4.340 0.004 0.000 0.305 50 R C -0.250 176.050 176.300 0.000 0.000 1.184 50 R CA 1.026 57.109 56.100 -0.027 0.000 0.823 50 R CB -2.891 27.460 30.300 0.085 0.000 1.285 50 R HN 0.517 nan 8.270 nan 0.000 0.499 51 S N -1.123 114.503 115.700 -0.124 0.000 2.704 51 S HA 0.776 5.248 4.470 0.004 0.000 0.305 51 S C 0.005 174.581 174.600 -0.040 0.000 1.107 51 S CA -0.576 57.606 58.200 -0.030 0.000 0.993 51 S CB 2.982 66.153 63.200 -0.048 0.000 1.110 51 S HN 0.102 nan 8.310 nan 0.000 0.534 52 T N 1.477 116.063 114.554 0.053 0.000 2.912 52 T HA 0.506 4.858 4.350 0.004 0.000 0.299 52 T C -1.805 172.826 174.700 -0.115 0.000 1.052 52 T CA -0.720 61.341 62.100 -0.065 0.000 0.996 52 T CB 1.482 70.255 68.868 -0.158 0.000 1.070 52 T HN 0.636 nan 8.240 nan 0.000 0.465 53 D N 1.575 121.883 120.400 -0.152 0.000 2.193 53 D HA 0.408 5.050 4.640 0.004 0.000 0.244 53 D C -0.935 175.296 176.300 -0.116 0.000 1.064 53 D CA -0.020 53.995 54.000 0.024 0.000 0.845 53 D CB 1.118 41.975 40.800 0.095 0.000 1.148 53 D HN 0.425 nan 8.370 nan 0.000 0.464 54 Y N 0.376 120.834 120.300 0.263 0.000 2.376 54 Y HA 0.509 5.061 4.550 0.005 0.000 0.340 54 Y C 1.154 177.226 175.900 0.287 0.000 0.965 54 Y CA -0.383 57.867 58.100 0.250 0.000 1.078 54 Y CB 2.127 40.739 38.460 0.252 0.000 1.193 54 Y HN 0.641 nan 8.280 nan 0.000 0.452 55 G N 1.949 110.960 108.800 0.352 0.000 2.681 55 G HA2 -0.295 3.668 3.960 0.004 0.000 0.220 55 G HA3 -0.295 3.668 3.960 0.004 0.000 0.220 55 G C 0.597 175.568 174.900 0.118 0.000 1.353 55 G CA -0.072 45.184 45.100 0.260 0.000 0.872 55 G HN 0.853 nan 8.290 nan 0.000 0.557 56 I N -1.061 119.521 120.570 0.020 0.000 2.264 56 I HA -0.011 4.162 4.170 0.004 0.000 0.248 56 I C 1.991 177.858 176.117 -0.417 0.000 1.111 56 I CA 1.905 63.066 61.300 -0.232 0.000 1.382 56 I CB -0.132 37.635 38.000 -0.389 0.000 1.060 56 I HN 0.374 nan 8.210 nan 0.000 0.418 57 F N 0.815 120.688 119.950 -0.128 0.000 2.664 57 F HA 0.239 4.768 4.527 0.004 0.000 0.303 57 F C 0.571 176.183 175.800 -0.314 0.000 1.092 57 F CA -0.465 57.297 58.000 -0.396 0.000 1.305 57 F CB -0.146 38.472 39.000 -0.637 0.000 1.054 57 F HN 0.003 nan 8.300 nan 0.000 0.565 58 Q N 0.336 120.142 119.800 0.010 0.000 2.454 58 Q HA -0.257 4.085 4.340 0.004 0.000 0.341 58 Q C -1.258 174.894 176.000 0.254 0.000 1.437 58 Q CA 0.559 56.460 55.803 0.163 0.000 0.935 58 Q CB -2.226 26.614 28.738 0.171 0.000 1.164 58 Q HN 0.463 nan 8.270 nan 0.000 0.373 59 Y N 0.709 121.290 120.300 0.468 0.000 2.402 59 Y HA 0.129 4.681 4.550 0.004 0.000 0.333 59 Y C 1.485 177.702 175.900 0.528 0.000 1.076 59 Y CA -0.187 58.210 58.100 0.495 0.000 1.299 59 Y CB 0.490 39.209 38.460 0.431 0.000 1.197 59 Y HN 0.210 nan 8.280 nan 0.000 0.517 60 N N 1.486 120.613 118.700 0.711 0.000 2.497 60 N HA -0.042 4.700 4.740 0.004 0.000 0.271 60 N C 0.871 176.623 175.510 0.402 0.000 1.142 60 N CA 0.293 53.634 53.050 0.485 0.000 0.965 60 N CB 1.091 39.828 38.487 0.417 0.000 1.077 60 N HN 0.808 nan 8.380 nan 0.000 0.462 61 S N 3.487 119.379 115.700 0.320 0.000 2.500 61 S HA -0.132 4.340 4.470 0.004 0.000 0.239 61 S C 1.653 176.233 174.600 -0.034 0.000 0.989 61 S CA 0.540 58.872 58.200 0.219 0.000 0.951 61 S CB -0.055 63.340 63.200 0.325 0.000 0.759 61 S HN 0.725 nan 8.310 nan 0.000 0.523 62 R N -0.545 119.818 120.500 -0.228 0.000 2.236 62 R HA 0.045 4.388 4.340 0.004 0.000 0.208 62 R C 0.845 176.611 176.300 -0.891 0.000 1.036 62 R CA 1.059 56.800 56.100 -0.598 0.000 1.001 62 R CB -0.022 29.763 30.300 -0.859 0.000 0.896 62 R HN 0.592 nan 8.270 nan 0.000 0.464 63 Y N -3.198 116.900 120.300 -0.336 0.000 2.723 63 Y HA 0.170 4.722 4.550 0.003 0.000 0.272 63 Y C 1.137 176.560 175.900 -0.796 0.000 1.142 63 Y CA -0.443 57.217 58.100 -0.734 0.000 1.217 63 Y CB -0.167 37.515 38.460 -1.298 0.000 1.391 63 Y HN -0.009 nan 8.280 nan 0.000 0.479 64 W N 0.037 121.435 121.300 0.163 0.000 2.683 64 W HA 0.301 4.963 4.660 0.003 0.000 0.267 64 W C 0.488 176.995 176.519 -0.020 0.000 1.243 64 W CA 0.186 57.574 57.345 0.072 0.000 1.380 64 W CB 0.253 29.807 29.460 0.157 0.000 1.063 64 W HN 0.013 nan 8.180 nan 0.000 0.599 65 c N -0.550 118.150 118.600 0.167 0.000 3.080 65 c HA 0.653 5.225 4.570 0.004 0.000 0.307 65 c C -0.635 173.455 174.090 -0.000 0.000 1.311 65 c CA -1.349 55.008 56.329 0.046 0.000 1.533 65 c CB 0.999 43.513 42.510 0.006 0.000 1.970 65 c HN 0.155 nan 8.230 nan 0.000 0.467 66 N N 0.960 119.641 118.700 -0.032 0.000 2.419 66 N HA 0.466 5.209 4.740 0.004 0.000 0.277 66 N C 0.059 175.538 175.510 -0.052 0.000 1.006 66 N CA -0.066 52.967 53.050 -0.029 0.000 0.923 66 N CB 1.086 39.565 38.487 -0.014 0.000 1.140 66 N HN 0.874 nan 8.380 nan 0.000 0.488 67 D N 2.070 122.461 120.400 -0.014 0.000 2.469 67 D HA 0.194 4.837 4.640 0.004 0.000 0.213 67 D C 1.173 177.494 176.300 0.035 0.000 1.135 67 D CA 0.337 54.341 54.000 0.006 0.000 0.834 67 D CB -0.328 40.532 40.800 0.099 0.000 1.009 67 D HN 0.682 nan 8.370 nan 0.000 0.507 68 G N 2.136 110.949 108.800 0.022 0.000 2.353 68 G HA2 -0.450 3.512 3.960 0.004 0.000 0.258 68 G HA3 -0.450 3.512 3.960 0.004 0.000 0.258 68 G C 1.046 175.964 174.900 0.030 0.000 1.013 68 G CA 0.943 46.055 45.100 0.020 0.000 0.622 68 G HN 0.626 nan 8.290 nan 0.000 0.535 69 K N 0.005 120.437 120.400 0.053 0.000 2.358 69 K HA 0.375 4.698 4.320 0.004 0.000 0.197 69 K C 0.107 176.746 176.600 0.065 0.000 1.025 69 K CA 0.507 56.828 56.287 0.057 0.000 1.104 69 K CB 0.406 32.947 32.500 0.068 0.000 0.855 69 K HN 0.215 nan 8.250 nan 0.000 0.531 70 T N 3.964 118.550 114.554 0.053 0.000 2.744 70 T HA 0.290 4.642 4.350 0.004 0.000 0.291 70 T C -2.541 172.152 174.700 -0.011 0.000 0.957 70 T CA -1.490 60.628 62.100 0.031 0.000 1.002 70 T CB 1.401 70.280 68.868 0.020 0.000 0.919 70 T HN 0.042 nan 8.240 nan 0.000 0.468 71 P HA 0.266 nan 4.420 nan 0.000 0.268 71 P C 0.914 178.176 177.300 -0.063 0.000 1.205 71 P CA 0.199 63.283 63.100 -0.028 0.000 0.771 71 P CB 0.340 32.030 31.700 -0.017 0.000 0.858 72 G N 1.498 110.263 108.800 -0.058 0.000 2.390 72 G HA2 -0.082 3.881 3.960 0.004 0.000 0.299 72 G HA3 -0.082 3.881 3.960 0.004 0.000 0.299 72 G C 0.378 175.201 174.900 -0.128 0.000 1.002 72 G CA 0.187 45.241 45.100 -0.076 0.000 0.979 72 G HN 0.807 nan 8.290 nan 0.000 0.513 73 A N -1.230 121.515 122.820 -0.126 0.000 2.282 73 A HA 0.958 5.281 4.320 0.004 0.000 0.319 73 A C 0.561 178.060 177.584 -0.141 0.000 1.121 73 A CA 0.066 51.995 52.037 -0.181 0.000 0.836 73 A CB 1.698 20.612 19.000 -0.143 0.000 1.146 73 A HN 1.843 nan 8.150 nan 0.000 0.494 74 V N -0.935 118.870 119.914 -0.181 0.000 3.113 74 V HA 0.765 4.888 4.120 0.004 0.000 0.316 74 V C -0.456 175.559 176.094 -0.131 0.000 1.125 74 V CA -0.928 61.295 62.300 -0.127 0.000 1.026 74 V CB 2.103 33.855 31.823 -0.119 0.000 1.080 74 V HN 0.805 nan 8.190 nan 0.000 0.444 75 N N 0.369 119.008 118.700 -0.100 0.000 2.791 75 N HA 0.530 5.272 4.740 0.004 0.000 0.265 75 N C 0.590 175.956 175.510 -0.240 0.000 1.580 75 N CA 0.219 53.210 53.050 -0.099 0.000 0.809 75 N CB 1.045 39.518 38.487 -0.024 0.000 1.178 75 N HN 1.006 nan 8.380 nan 0.000 0.499 76 A N 0.244 122.938 122.820 -0.209 0.000 1.972 76 A HA -0.116 4.206 4.320 0.004 0.000 0.219 76 A C 1.895 179.280 177.584 -0.332 0.000 1.169 76 A CA 1.246 53.142 52.037 -0.236 0.000 0.635 76 A CB -0.479 18.502 19.000 -0.031 0.000 0.810 76 A HN 0.641 nan 8.150 nan 0.000 0.446 77 c N -1.761 116.773 118.600 -0.110 0.000 2.562 77 c HA 0.222 4.794 4.570 0.004 0.000 0.266 77 c C 0.594 174.622 174.090 -0.103 0.000 1.382 77 c CA 0.145 56.426 56.329 -0.080 0.000 1.742 77 c CB -2.025 40.480 42.510 -0.010 0.000 1.812 77 c HN 0.803 nan 8.230 nan 0.000 0.559 78 H N -0.816 118.282 119.070 0.047 0.000 2.677 78 H HA -0.144 4.415 4.556 0.004 0.000 0.321 78 H C -0.461 174.867 175.328 -0.000 0.000 1.171 78 H CA 0.315 56.374 56.048 0.018 0.000 1.139 78 H CB -1.689 28.082 29.762 0.016 0.000 1.515 78 H HN 0.465 nan 8.280 nan 0.000 0.423 79 L N -0.375 120.873 121.223 0.041 0.000 2.393 79 L HA 0.464 4.806 4.340 0.004 0.000 0.260 79 L C 0.313 177.169 176.870 -0.023 0.000 1.002 79 L CA -0.972 53.871 54.840 0.004 0.000 0.818 79 L CB 2.191 44.231 42.059 -0.033 0.000 1.369 79 L HN 0.213 nan 8.230 nan 0.000 0.412 80 S N -0.461 115.217 115.700 -0.037 0.000 2.565 80 S HA 0.088 4.560 4.470 0.004 0.000 0.276 80 S C 1.049 175.572 174.600 -0.129 0.000 1.326 80 S CA -0.659 57.501 58.200 -0.067 0.000 1.045 80 S CB 0.964 64.134 63.200 -0.051 0.000 0.918 80 S HN 0.713 nan 8.310 nan 0.000 0.505 81 c N 3.383 121.840 118.600 -0.238 0.000 2.419 81 c HA -0.012 4.560 4.570 0.004 0.000 0.283 81 c C 2.997 176.865 174.090 -0.369 0.000 1.373 81 c CA 0.945 56.987 56.329 -0.478 0.000 1.781 81 c CB -1.841 39.994 42.510 -1.125 0.000 1.886 81 c HN 0.986 nan 8.230 nan 0.000 0.520 82 S N 0.967 116.546 115.700 -0.202 0.000 2.382 82 S HA -0.126 4.346 4.470 0.004 0.000 0.228 82 S C 2.052 176.632 174.600 -0.033 0.000 1.027 82 S CA 1.465 59.617 58.200 -0.079 0.000 0.991 82 S CB -0.238 62.937 63.200 -0.042 0.000 0.823 82 S HN 0.650 nan 8.310 nan 0.000 0.469 83 A N 0.818 123.612 122.820 -0.043 0.000 2.070 83 A HA 0.133 4.455 4.320 0.004 0.000 0.220 83 A C 1.813 179.402 177.584 0.008 0.000 1.159 83 A CA 0.957 52.985 52.037 -0.016 0.000 0.656 83 A CB -0.507 18.477 19.000 -0.027 0.000 0.800 83 A HN 0.595 nan 8.150 nan 0.000 0.453 84 L N -0.873 120.358 121.223 0.013 0.000 2.612 84 L HA 0.195 4.538 4.340 0.004 0.000 0.230 84 L C 0.922 177.892 176.870 0.166 0.000 1.140 84 L CA 0.037 54.937 54.840 0.101 0.000 0.896 84 L CB -0.003 42.145 42.059 0.148 0.000 1.065 84 L HN 0.308 nan 8.230 nan 0.000 0.447 85 L N -1.059 120.235 121.223 0.119 0.000 2.906 85 L HA 0.217 4.559 4.340 0.004 0.000 0.255 85 L C 0.563 177.488 176.870 0.092 0.000 1.166 85 L CA -0.140 54.780 54.840 0.133 0.000 0.977 85 L CB 0.292 42.438 42.059 0.144 0.000 1.313 85 L HN 0.282 nan 8.230 nan 0.000 0.549 86 Q N 0.071 119.917 119.800 0.077 0.000 2.382 86 Q HA 0.032 4.374 4.340 0.004 0.000 0.229 86 Q C 0.097 176.139 176.000 0.070 0.000 1.006 86 Q CA -0.406 55.432 55.803 0.058 0.000 0.916 86 Q CB 1.235 30.000 28.738 0.045 0.000 1.235 86 Q HN 0.003 nan 8.270 nan 0.000 0.512 87 D N 0.165 120.592 120.400 0.045 0.000 2.183 87 D HA -0.086 4.556 4.640 0.004 0.000 0.203 87 D C 0.127 176.476 176.300 0.081 0.000 0.969 87 D CA 0.830 54.850 54.000 0.033 0.000 0.842 87 D CB 0.097 40.881 40.800 -0.027 0.000 0.957 87 D HN 0.355 nan 8.370 nan 0.000 0.484 88 N N 1.226 119.966 118.700 0.068 0.000 2.430 88 N HA 0.027 4.769 4.740 0.004 0.000 0.265 88 N C 0.859 176.424 175.510 0.092 0.000 1.100 88 N CA -0.096 53.003 53.050 0.081 0.000 0.961 88 N CB 0.904 39.416 38.487 0.043 0.000 1.075 88 N HN 0.104 nan 8.380 nan 0.000 0.478 89 I N 1.465 122.102 120.570 0.111 0.000 3.810 89 I HA 0.208 4.380 4.170 0.004 0.000 0.322 89 I C 1.578 177.709 176.117 0.023 0.000 1.288 89 I CA -0.289 61.051 61.300 0.067 0.000 1.143 89 I CB 0.062 38.073 38.000 0.018 0.000 1.012 89 I HN 0.339 nan 8.210 nan 0.000 0.423 90 A N 2.061 124.888 122.820 0.011 0.000 1.892 90 A HA -0.238 4.085 4.320 0.004 0.000 0.218 90 A C 1.937 179.503 177.584 -0.030 0.000 1.188 90 A CA 2.395 54.420 52.037 -0.019 0.000 0.631 90 A CB -0.640 18.351 19.000 -0.014 0.000 0.822 90 A HN 0.517 nan 8.150 nan 0.000 0.447 91 D N -0.180 120.209 120.400 -0.017 0.000 2.144 91 D HA -0.005 4.637 4.640 0.004 0.000 0.200 91 D C 2.230 178.495 176.300 -0.057 0.000 0.978 91 D CA 1.405 55.382 54.000 -0.037 0.000 0.833 91 D CB -0.480 40.303 40.800 -0.029 0.000 0.961 91 D HN 0.443 nan 8.370 nan 0.000 0.470 92 A N 0.725 123.546 122.820 0.001 0.000 1.933 92 A HA -0.129 4.193 4.320 0.004 0.000 0.218 92 A C 2.521 180.170 177.584 0.109 0.000 1.175 92 A CA 1.073 53.156 52.037 0.077 0.000 0.628 92 A CB -0.664 18.485 19.000 0.248 0.000 0.814 92 A HN 0.144 nan 8.150 nan 0.000 0.444 93 V N -0.319 119.609 119.914 0.024 0.000 2.358 93 V HA -0.198 3.924 4.120 0.004 0.000 0.246 93 V C 3.042 179.019 176.094 -0.194 0.000 1.047 93 V CA 1.760 63.998 62.300 -0.103 0.000 1.035 93 V CB -1.065 30.662 31.823 -0.160 0.000 0.658 93 V HN 0.610 nan 8.190 nan 0.000 0.452 94 A N -1.269 121.462 122.820 -0.149 0.000 1.940 94 A HA -0.299 4.023 4.320 0.004 0.000 0.219 94 A C 2.390 179.887 177.584 -0.146 0.000 1.176 94 A CA 2.157 54.104 52.037 -0.150 0.000 0.631 94 A CB -1.121 17.823 19.000 -0.094 0.000 0.814 94 A HN 0.606 nan 8.150 nan 0.000 0.446 95 c N -1.010 117.492 118.600 -0.164 0.000 2.457 95 c HA 0.234 4.807 4.570 0.004 0.000 0.278 95 c C 3.157 177.165 174.090 -0.136 0.000 1.309 95 c CA 0.884 57.081 56.329 -0.220 0.000 1.735 95 c CB -1.267 40.942 42.510 -0.502 0.000 1.992 95 c HN 0.672 nan 8.230 nan 0.000 0.493 96 A N 0.351 123.161 122.820 -0.017 0.000 1.933 96 A HA -0.169 4.154 4.320 0.004 0.000 0.218 96 A C 2.199 179.770 177.584 -0.021 0.000 1.175 96 A CA 1.737 53.816 52.037 0.070 0.000 0.628 96 A CB -0.537 18.278 19.000 -0.309 0.000 0.814 96 A HN 0.744 nan 8.150 nan 0.000 0.444 97 K N -0.908 119.365 120.400 -0.213 0.000 2.097 97 K HA -0.158 4.164 4.320 0.004 0.000 0.206 97 K C 2.318 178.956 176.600 0.063 0.000 1.049 97 K CA 1.452 57.601 56.287 -0.230 0.000 0.933 97 K CB -0.122 31.989 32.500 -0.647 0.000 0.717 97 K HN 0.340 nan 8.250 nan 0.000 0.442 98 R N 1.350 121.841 120.500 -0.014 0.000 2.073 98 R HA -0.092 4.250 4.340 0.004 0.000 0.234 98 R C 1.865 178.151 176.300 -0.024 0.000 1.134 98 R CA 1.405 57.522 56.100 0.029 0.000 0.952 98 R CB -0.840 29.477 30.300 0.029 0.000 0.850 98 R HN -0.042 nan 8.270 nan 0.000 0.433 99 V N 0.802 120.561 119.914 -0.258 0.000 2.332 99 V HA -0.236 3.886 4.120 0.004 0.000 0.248 99 V C 2.229 178.211 176.094 -0.186 0.000 1.055 99 V CA 1.916 63.869 62.300 -0.578 0.000 1.038 99 V CB -0.624 30.621 31.823 -0.964 0.000 0.651 99 V HN 0.468 nan 8.190 nan 0.000 0.450 100 V N -1.749 118.182 119.914 0.027 0.000 3.510 100 V HA 0.042 4.164 4.120 0.004 0.000 0.270 100 V C 2.151 178.294 176.094 0.082 0.000 1.201 100 V CA 1.303 63.655 62.300 0.087 0.000 1.166 100 V CB -0.964 30.996 31.823 0.228 0.000 0.825 100 V HN 0.390 nan 8.190 nan 0.000 0.484 101 R N 0.288 120.852 120.500 0.108 0.000 2.236 101 R HA 0.042 4.384 4.340 0.004 0.000 0.208 101 R C 0.387 176.716 176.300 0.049 0.000 1.036 101 R CA 0.465 56.617 56.100 0.085 0.000 1.001 101 R CB -0.001 30.372 30.300 0.121 0.000 0.896 101 R HN 0.564 nan 8.270 nan 0.000 0.464 102 D N -0.131 120.299 120.400 0.049 0.000 2.358 102 D HA 0.025 4.667 4.640 0.004 0.000 0.244 102 D C -1.338 174.962 176.300 -0.001 0.000 1.163 102 D CA -1.756 52.267 54.000 0.039 0.000 0.945 102 D CB 0.703 41.546 40.800 0.071 0.000 1.152 102 D HN -0.036 nan 8.370 nan 0.000 0.451 103 P HA -0.184 nan 4.420 nan 0.000 0.216 103 P C 1.055 178.331 177.300 -0.040 0.000 1.150 103 P CA 1.274 64.360 63.100 -0.023 0.000 0.843 103 P CB 0.421 32.111 31.700 -0.018 0.000 0.787 104 Q N -0.590 119.182 119.800 -0.046 0.000 2.170 104 Q HA -0.008 4.334 4.340 0.004 0.000 0.203 104 Q C 1.474 177.414 176.000 -0.100 0.000 0.976 104 Q CA 1.063 56.829 55.803 -0.063 0.000 0.858 104 Q CB -0.477 28.221 28.738 -0.068 0.000 0.907 104 Q HN 0.294 nan 8.270 nan 0.000 0.433 105 G N 0.909 109.646 108.800 -0.104 0.000 2.550 105 G HA2 -0.379 3.583 3.960 0.004 0.000 0.277 105 G HA3 -0.379 3.583 3.960 0.004 0.000 0.277 105 G C 0.485 175.263 174.900 -0.202 0.000 1.190 105 G CA 0.180 45.194 45.100 -0.143 0.000 0.971 105 G HN 0.366 nan 8.290 nan 0.000 0.559 106 I N 1.766 122.106 120.570 -0.383 0.000 2.614 106 I HA 0.051 4.223 4.170 0.004 0.000 0.258 106 I C 2.621 178.498 176.117 -0.401 0.000 1.189 106 I CA 1.747 62.706 61.300 -0.569 0.000 1.462 106 I CB -0.241 37.004 38.000 -1.258 0.000 1.092 106 I HN 0.482 nan 8.210 nan 0.000 0.442 107 R N 0.209 120.536 120.500 -0.290 0.000 2.285 107 R HA -0.000 4.342 4.340 0.004 0.000 0.213 107 R C 2.219 178.544 176.300 0.042 0.000 1.068 107 R CA 0.779 56.883 56.100 0.008 0.000 1.004 107 R CB -0.416 29.907 30.300 0.040 0.000 0.873 107 R HN 0.436 nan 8.270 nan 0.000 0.467 108 A N 0.561 123.336 122.820 -0.074 0.000 2.024 108 A HA -0.136 4.186 4.320 0.004 0.000 0.220 108 A C 0.321 177.795 177.584 -0.183 0.000 1.164 108 A CA 0.687 52.600 52.037 -0.206 0.000 0.643 108 A CB -0.162 18.559 19.000 -0.463 0.000 0.806 108 A HN 0.294 nan 8.150 nan 0.000 0.451 109 W N -0.058 121.246 121.300 0.006 0.000 2.291 109 W HA 0.386 5.048 4.660 0.003 0.000 0.312 109 W C 0.648 177.238 176.519 0.117 0.000 1.061 109 W CA -0.866 56.517 57.345 0.064 0.000 1.296 109 W CB 1.194 30.688 29.460 0.057 0.000 1.223 109 W HN -0.036 nan 8.180 nan 0.000 0.421 110 V N 3.811 123.888 119.914 0.272 0.000 2.392 110 V HA -0.340 3.782 4.120 0.004 0.000 0.249 110 V C 2.315 178.516 176.094 0.178 0.000 1.059 110 V CA 2.592 65.005 62.300 0.187 0.000 1.051 110 V CB -0.992 30.900 31.823 0.116 0.000 0.658 110 V HN 0.721 nan 8.190 nan 0.000 0.455 111 A N -0.958 121.989 122.820 0.211 0.000 1.940 111 A HA -0.297 4.025 4.320 0.004 0.000 0.219 111 A C 1.932 179.573 177.584 0.094 0.000 1.176 111 A CA 1.979 54.093 52.037 0.129 0.000 0.631 111 A CB -0.889 18.216 19.000 0.176 0.000 0.814 111 A HN 0.759 nan 8.150 nan 0.000 0.446 112 W N 0.695 122.017 121.300 0.037 0.000 2.358 112 W HA -0.200 4.462 4.660 0.004 0.000 0.303 112 W C 2.283 178.771 176.519 -0.051 0.000 1.208 112 W CA 2.045 59.375 57.345 -0.024 0.000 1.274 112 W CB -0.163 29.291 29.460 -0.010 0.000 1.138 112 W HN 0.268 nan 8.180 nan 0.000 0.515 113 R N 0.140 120.676 120.500 0.059 0.000 2.081 113 R HA -0.183 4.159 4.340 0.004 0.000 0.235 113 R C 2.026 178.175 176.300 -0.251 0.000 1.131 113 R CA 1.949 57.973 56.100 -0.127 0.000 0.960 113 R CB -0.724 29.615 30.300 0.065 0.000 0.856 113 R HN 0.223 nan 8.270 nan 0.000 0.436 114 N N 0.252 118.839 118.700 -0.189 0.000 2.171 114 N HA -0.101 4.641 4.740 0.004 0.000 0.184 114 N C 1.349 176.648 175.510 -0.352 0.000 1.021 114 N CA 1.173 54.086 53.050 -0.228 0.000 0.854 114 N CB 0.005 38.384 38.487 -0.181 0.000 0.994 114 N HN 0.274 nan 8.380 nan 0.000 0.426 115 R N -0.715 119.511 120.500 -0.457 0.000 2.365 115 R HA 0.341 4.683 4.340 0.004 0.000 0.223 115 R C 1.050 177.057 176.300 -0.487 0.000 0.899 115 R CA 0.148 55.873 56.100 -0.624 0.000 1.059 115 R CB -0.141 29.408 30.300 -1.253 0.000 1.086 115 R HN 0.230 nan 8.270 nan 0.000 0.522 116 c N 0.222 118.474 118.600 -0.579 0.000 2.878 116 c HA 0.173 4.745 4.570 0.004 0.000 0.490 116 c C 1.196 174.822 174.090 -0.773 0.000 1.339 116 c CA -0.363 55.600 56.329 -0.609 0.000 2.353 116 c CB 0.104 42.184 42.510 -0.716 0.000 3.174 116 c HN 0.433 nan 8.230 nan 0.000 0.569 117 Q N 2.088 121.144 119.800 -1.241 0.000 2.286 117 Q HA 0.015 4.357 4.340 0.004 0.000 0.290 117 Q C 0.035 175.775 176.000 -0.434 0.000 1.049 117 Q CA 0.996 56.181 55.803 -1.030 0.000 0.923 117 Q CB -0.088 28.020 28.738 -1.051 0.000 1.183 117 Q HN 0.679 nan 8.270 nan 0.000 0.383 118 N N 1.415 119.970 118.700 -0.241 0.000 2.753 118 N HA -0.234 4.508 4.740 0.004 0.000 0.251 118 N C -1.003 174.445 175.510 -0.104 0.000 1.097 118 N CA 0.779 53.755 53.050 -0.124 0.000 0.786 118 N CB -0.483 37.937 38.487 -0.112 0.000 1.137 118 N HN 0.572 nan 8.380 nan 0.000 0.566 119 R N 0.236 120.668 120.500 -0.114 0.000 2.856 119 R HA 0.310 4.652 4.340 0.004 0.000 0.258 119 R C -0.701 175.599 176.300 0.001 0.000 1.066 119 R CA -0.869 55.195 56.100 -0.059 0.000 1.045 119 R CB 0.748 31.005 30.300 -0.071 0.000 1.178 119 R HN -0.043 nan 8.270 nan 0.000 0.499 120 D N 1.812 122.227 120.400 0.025 0.000 2.374 120 D HA 0.046 4.688 4.640 0.004 0.000 0.240 120 D C 0.740 177.105 176.300 0.110 0.000 1.229 120 D CA -0.159 53.871 54.000 0.050 0.000 0.895 120 D CB 1.037 41.855 40.800 0.029 0.000 1.046 120 D HN 0.382 nan 8.370 nan 0.000 0.498 121 V N 1.888 121.899 119.914 0.161 0.000 3.596 121 V HA 0.205 4.327 4.120 0.004 0.000 0.289 121 V C 1.933 178.214 176.094 0.312 0.000 1.336 121 V CA -0.030 62.469 62.300 0.333 0.000 1.137 121 V CB -0.449 31.549 31.823 0.292 0.000 0.966 121 V HN 0.280 nan 8.190 nan 0.000 0.428 122 R N 1.812 122.405 120.500 0.156 0.000 2.105 122 R HA -0.216 4.126 4.340 0.004 0.000 0.239 122 R C 2.447 178.793 176.300 0.077 0.000 1.135 122 R CA 2.180 58.346 56.100 0.111 0.000 0.967 122 R CB -0.410 29.928 30.300 0.063 0.000 0.861 122 R HN 0.887 nan 8.270 nan 0.000 0.442 123 Q N -0.382 119.412 119.800 -0.009 0.000 2.297 123 Q HA -0.219 4.123 4.340 0.004 0.000 0.208 123 Q C 1.075 176.981 176.000 -0.156 0.000 0.981 123 Q CA 1.628 57.354 55.803 -0.128 0.000 0.876 123 Q CB -0.388 28.201 28.738 -0.250 0.000 0.921 123 Q HN 0.444 nan 8.270 nan 0.000 0.446 124 Y N 1.013 121.363 120.300 0.083 0.000 2.352 124 Y HA -0.076 4.475 4.550 0.003 0.000 0.292 124 Y C 2.229 178.166 175.900 0.062 0.000 1.136 124 Y CA 1.211 59.368 58.100 0.095 0.000 1.227 124 Y CB 0.350 38.889 38.460 0.133 0.000 0.991 124 Y HN 0.251 nan 8.280 nan 0.000 0.545 125 V N -3.784 116.236 119.914 0.177 0.000 3.477 125 V HA 0.214 4.336 4.120 0.004 0.000 0.297 125 V C 0.318 176.449 176.094 0.061 0.000 1.433 125 V CA -0.366 61.998 62.300 0.107 0.000 1.052 125 V CB -0.103 31.786 31.823 0.111 0.000 0.895 125 V HN -0.049 nan 8.190 nan 0.000 0.438 126 Q N 2.034 121.862 119.800 0.046 0.000 2.274 126 Q HA 0.375 4.718 4.340 0.004 0.000 0.280 126 Q C 1.409 177.419 176.000 0.016 0.000 1.047 126 Q CA 1.418 57.236 55.803 0.025 0.000 0.907 126 Q CB 0.603 29.348 28.738 0.011 0.000 1.171 126 Q HN 0.996 nan 8.270 nan 0.000 0.381 127 G N 1.963 110.773 108.800 0.016 0.000 2.176 127 G HA2 -0.313 3.649 3.960 0.004 0.000 0.253 127 G HA3 -0.313 3.649 3.960 0.004 0.000 0.253 127 G C 0.806 175.712 174.900 0.010 0.000 0.979 127 G CA 0.160 45.266 45.100 0.011 0.000 0.641 127 G HN 0.659 nan 8.290 nan 0.000 0.530 128 c N 0.822 119.431 118.600 0.014 0.000 2.562 128 c HA 0.510 5.082 4.570 0.004 0.000 0.266 128 c C 2.364 176.461 174.090 0.010 0.000 1.382 128 c CA 0.766 57.101 56.329 0.010 0.000 1.742 128 c CB -1.060 41.456 42.510 0.009 0.000 1.812 128 c HN 2.095 nan 8.230 nan 0.000 0.559 129 G N 1.048 109.857 108.800 0.014 0.000 2.160 129 G HA2 -0.170 3.793 3.960 0.004 0.000 0.244 129 G HA3 -0.170 3.793 3.960 0.004 0.000 0.244 129 G C 0.085 174.994 174.900 0.016 0.000 1.022 129 G CA 0.580 45.688 45.100 0.013 0.000 0.741 129 G HN 0.893 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.840 31.823 0.028 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556