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 2dkp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKRS NSIKRNPNAP VVRRGWLYKQ DSTGMKLWKK RWFVLSDLCL DATA SEQUENCE FYYRDEKEEG ILGSILLPSF QIALLTSEDH INRKYAFKAA HPNMRTYYFC DATA SEQUENCE TDTGKEMELW MKAMLDAALV QTSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N -0.141 115.560 115.700 0.001 0.000 2.709 2 S HA 0.373 4.843 4.470 0.001 0.000 0.302 2 S C -0.972 173.629 174.600 0.001 0.000 1.127 2 S CA -0.275 57.925 58.200 0.001 0.000 0.905 2 S CB 1.880 65.081 63.200 0.001 0.000 1.151 2 S HN -0.038 8.273 8.310 0.001 0.000 0.510 3 S N 1.388 117.089 115.700 0.001 0.000 2.668 3 S HA 0.216 4.686 4.470 0.001 0.000 0.277 3 S C -0.111 174.490 174.600 0.001 0.000 1.170 3 S CA 0.438 58.638 58.200 0.001 0.000 0.994 3 S CB 0.849 64.049 63.200 0.001 0.000 1.051 3 S HN 0.158 8.468 8.310 0.001 0.000 0.484 4 G N 3.867 112.667 108.800 0.001 0.000 2.561 4 G HA2 -0.059 3.902 3.960 0.001 0.000 0.208 4 G HA3 -0.059 3.902 3.960 0.001 0.000 0.208 4 G C 0.114 175.015 174.900 0.002 0.000 1.510 4 G CA 0.043 45.143 45.100 0.001 0.000 0.941 4 G HN 0.236 8.527 8.290 0.001 0.000 0.478 5 S N -0.425 115.276 115.700 0.002 0.000 3.682 5 S HA -0.169 4.302 4.470 0.002 0.000 0.354 5 S C -0.911 173.690 174.600 0.002 0.000 1.034 5 S CA -0.052 58.150 58.200 0.002 0.000 1.084 5 S CB 0.044 63.245 63.200 0.002 0.000 0.903 5 S HN -0.069 8.242 8.310 0.002 0.000 0.470 6 S N 0.287 115.988 115.700 0.002 0.000 2.622 6 S HA 0.317 4.789 4.470 0.002 0.000 0.283 6 S C -0.317 174.285 174.600 0.002 0.000 1.197 6 S CA -0.281 57.920 58.200 0.002 0.000 1.146 6 S CB 0.108 63.309 63.200 0.002 0.000 1.007 6 S HN -0.216 8.096 8.310 0.002 0.000 0.478 7 G N 2.666 111.468 108.800 0.003 0.000 3.015 7 G HA2 0.257 4.219 3.960 0.003 0.000 0.281 7 G HA3 0.257 4.220 3.960 0.003 0.000 0.281 7 G C -1.570 173.332 174.900 0.004 0.000 1.386 7 G CA -0.188 44.914 45.100 0.003 0.000 0.959 7 G HN -0.161 8.130 8.290 0.003 0.000 0.522 8 K N -0.178 120.225 120.400 0.005 0.000 2.419 8 K HA 0.279 4.603 4.320 0.005 0.000 0.244 8 K C -0.153 176.451 176.600 0.006 0.000 1.045 8 K CA -0.797 55.493 56.287 0.005 0.000 1.004 8 K CB -0.231 32.273 32.500 0.006 0.000 1.376 8 K HN 0.143 8.396 8.250 0.005 0.000 0.460 9 R N 3.255 123.758 120.500 0.006 0.000 2.094 9 R HA -0.273 4.070 4.340 0.006 0.000 0.239 9 R C -0.266 176.038 176.300 0.007 0.000 1.137 9 R CA 1.983 58.087 56.100 0.006 0.000 0.943 9 R CB 0.333 30.637 30.300 0.006 0.000 0.850 9 R HN 0.300 8.574 8.270 0.006 0.000 0.433 10 S N -1.208 114.496 115.700 0.008 0.000 2.448 10 S HA 0.008 4.484 4.470 0.010 0.000 0.279 10 S C -0.815 173.791 174.600 0.011 0.000 1.195 10 S CA -0.373 57.833 58.200 0.010 0.000 1.051 10 S CB 0.489 63.695 63.200 0.010 0.000 0.948 10 S HN -0.226 8.089 8.310 0.008 0.000 0.493 11 N N 6.596 125.303 118.700 0.011 0.000 2.543 11 N HA -0.120 4.628 4.740 0.013 0.000 0.289 11 N C -0.636 174.884 175.510 0.016 0.000 1.223 11 N CA 0.297 53.355 53.050 0.013 0.000 1.080 11 N CB -0.448 38.047 38.487 0.013 0.000 1.450 11 N HN 0.451 8.838 8.380 0.011 0.000 0.501 12 S N 4.049 119.759 115.700 0.016 0.000 2.722 12 S HA 0.129 4.611 4.470 0.021 0.000 0.292 12 S C -1.321 173.294 174.600 0.025 0.000 1.135 12 S CA -0.677 57.535 58.200 0.019 0.000 1.003 12 S CB 1.510 64.718 63.200 0.014 0.000 1.067 12 S HN -0.277 8.020 8.310 0.014 0.022 0.546 13 I N 1.206 121.797 120.570 0.035 0.000 2.530 13 I HA 0.155 4.354 4.170 0.048 0.000 0.297 13 I C -0.998 175.131 176.117 0.022 0.000 1.011 13 I CA -0.245 61.088 61.300 0.055 0.000 1.107 13 I CB 1.405 39.476 38.000 0.119 0.000 1.285 13 I HN 0.114 8.343 8.210 0.032 0.000 0.436 14 K N 5.205 125.599 120.400 -0.010 0.000 2.397 14 K HA 0.227 4.488 4.320 -0.097 0.000 0.253 14 K C -0.399 176.094 176.600 -0.178 0.000 0.932 14 K CA -0.634 55.604 56.287 -0.081 0.000 0.795 14 K CB 1.513 33.983 32.500 -0.050 0.000 1.159 14 K HN 0.142 8.399 8.250 0.012 0.000 0.424 15 R N 4.389 124.675 120.500 -0.357 0.000 2.643 15 R HA -0.090 3.826 4.340 -0.707 0.000 0.270 15 R C -0.920 175.237 176.300 -0.239 0.000 1.061 15 R CA 0.402 56.182 56.100 -0.533 0.000 1.107 15 R CB 0.704 30.592 30.300 -0.686 0.000 0.999 15 R HN 0.152 8.229 8.270 -0.321 0.000 0.460 16 N N 3.908 122.502 118.700 -0.177 0.000 2.699 16 N HA 0.330 5.026 4.740 -0.072 0.000 0.232 16 N C -1.249 174.226 175.510 -0.058 0.000 1.027 16 N CA -2.439 50.563 53.050 -0.080 0.000 0.920 16 N CB 0.523 38.989 38.487 -0.035 0.000 1.148 16 N HN 0.239 8.493 8.380 -0.210 0.000 0.509 17 P HA -0.257 4.146 4.420 -0.030 0.000 0.217 17 P C 0.052 177.343 177.300 -0.015 0.000 1.158 17 P CA 1.771 64.852 63.100 -0.032 0.000 0.887 17 P CB 0.320 32.003 31.700 -0.029 0.000 0.792 18 N N -4.178 114.514 118.700 -0.014 0.000 2.069 18 N HA -0.287 4.451 4.740 -0.005 0.000 0.191 18 N C -0.139 175.371 175.510 0.001 0.000 1.031 18 N CA 1.178 54.225 53.050 -0.006 0.000 0.852 18 N CB -0.076 38.408 38.487 -0.006 0.000 1.018 18 N HN 0.218 8.580 8.380 -0.019 0.006 0.423 19 A N 1.590 124.412 122.820 0.002 0.000 2.519 19 A HA -0.111 4.218 4.320 0.014 0.000 0.275 19 A C -2.315 175.280 177.584 0.019 0.000 1.082 19 A CA -1.332 50.713 52.037 0.014 0.000 0.841 19 A CB -0.506 18.509 19.000 0.025 0.000 0.984 19 A HN -0.695 7.377 8.150 -0.004 0.075 0.531 20 P HA -0.194 4.233 4.420 0.011 0.000 0.253 20 P C -0.451 176.861 177.300 0.019 0.000 1.170 20 P CA 0.089 63.197 63.100 0.013 0.000 0.806 20 P CB 0.244 31.948 31.700 0.007 0.000 0.775 21 V N 5.276 125.203 119.914 0.023 0.000 2.529 21 V HA -0.300 3.847 4.120 0.045 0.000 0.292 21 V C 0.870 176.966 176.094 0.003 0.000 1.028 21 V CA 0.717 63.034 62.300 0.029 0.000 1.074 21 V CB 0.176 32.023 31.823 0.040 0.000 0.958 21 V HN -0.276 7.927 8.190 0.021 0.000 0.481 22 V N 9.507 129.417 119.914 -0.007 0.000 2.244 22 V HA -0.239 3.860 4.120 -0.037 0.000 0.244 22 V C 0.132 176.171 176.094 -0.092 0.000 1.042 22 V CA 2.204 64.478 62.300 -0.044 0.000 1.006 22 V CB 0.190 31.985 31.823 -0.046 0.000 0.641 22 V HN 0.450 8.649 8.190 0.014 0.000 0.446 23 R N -4.009 116.411 120.500 -0.134 0.000 2.644 23 R HA 0.174 4.424 4.340 -0.150 0.000 0.257 23 R C -2.724 173.415 176.300 -0.269 0.000 1.082 23 R CA -0.172 55.789 56.100 -0.231 0.000 0.927 23 R CB 2.402 32.468 30.300 -0.391 0.000 1.258 23 R HN -0.653 7.559 8.270 -0.097 0.000 0.459 24 R N 1.910 122.281 120.500 -0.215 0.000 2.538 24 R HA 0.322 4.513 4.340 -0.247 0.000 0.292 24 R C -1.640 174.460 176.300 -0.334 0.000 1.008 24 R CA -1.080 54.854 56.100 -0.277 0.000 0.896 24 R CB 2.359 32.563 30.300 -0.160 0.000 1.187 24 R HN 0.345 8.531 8.270 -0.141 0.000 0.440 25 G N 1.563 110.080 108.800 -0.472 0.000 2.649 25 G HA2 0.216 4.310 3.960 0.223 0.000 0.290 25 G HA3 0.216 4.276 3.960 0.166 0.000 0.290 25 G C -2.669 172.228 174.900 -0.006 0.000 1.426 25 G CA -0.551 44.496 45.100 -0.088 0.000 0.794 25 G HN -0.360 7.755 8.290 -0.292 0.000 0.483 26 W N 0.070 121.642 121.300 0.453 0.000 2.507 26 W HA 0.220 5.314 4.660 0.466 -0.154 0.334 26 W C -0.692 175.831 176.519 0.008 0.000 1.165 26 W CA -0.322 57.228 57.345 0.342 0.000 1.460 26 W CB -0.347 29.292 29.460 0.298 0.000 1.404 26 W HN 0.191 8.877 8.180 0.844 0.000 0.435 27 L N 2.487 123.803 121.223 0.156 0.000 2.352 27 L HA 0.286 4.491 4.340 -0.224 0.000 0.269 27 L C -1.832 174.909 176.870 -0.215 0.000 1.034 27 L CA -1.267 53.448 54.840 -0.208 0.000 0.806 27 L CB 3.566 45.202 42.059 -0.706 0.000 1.244 27 L HN -0.233 8.186 8.230 0.314 0.000 0.447 28 Y N 0.950 121.316 120.300 0.109 0.000 2.335 28 Y HA 0.291 5.175 4.550 0.292 -0.158 0.339 28 Y C -0.911 175.146 175.900 0.261 0.000 0.987 28 Y CA -1.487 56.742 58.100 0.215 0.000 1.140 28 Y CB 0.640 39.175 38.460 0.125 0.000 1.173 28 Y HN -0.020 8.224 8.280 -0.060 0.000 0.486 29 K N 2.840 123.474 120.400 0.390 0.000 2.203 29 K HA 0.868 5.405 4.320 0.051 -0.186 0.251 29 K C -1.640 174.967 176.600 0.012 0.000 0.944 29 K CA -2.646 53.735 56.287 0.156 0.000 0.829 29 K CB 4.016 36.614 32.500 0.163 0.000 1.125 29 K HN -0.130 8.371 8.250 0.419 0.000 0.430 30 Q N 4.125 123.726 119.800 -0.331 0.000 2.365 30 Q HA 0.861 5.111 4.340 -0.504 -0.212 0.269 30 Q C -1.460 174.233 176.000 -0.512 0.000 1.061 30 Q CA -1.493 53.949 55.803 -0.600 0.000 0.816 30 Q CB 4.447 32.451 28.738 -1.223 0.000 1.325 30 Q HN -0.150 7.877 8.270 -0.404 0.000 0.446 31 D N 4.673 124.808 120.400 -0.441 0.000 2.437 31 D HA 0.248 4.619 4.640 -0.449 0.000 0.259 31 D C -0.665 175.429 176.300 -0.344 0.000 1.118 31 D CA -0.172 53.601 54.000 -0.378 0.000 1.017 31 D CB 2.362 42.998 40.800 -0.272 0.000 1.120 31 D HN -0.197 7.920 8.370 -0.421 0.000 0.541 32 S N -2.396 113.149 115.700 -0.257 0.000 2.668 32 S HA 0.243 4.569 4.470 -0.240 0.000 0.244 32 S C -1.183 173.335 174.600 -0.137 0.000 1.140 32 S CA -0.878 57.205 58.200 -0.195 0.000 1.134 32 S CB -0.116 63.009 63.200 -0.125 0.000 0.954 32 S HN 0.296 8.459 8.310 -0.245 0.000 0.490 33 T N -0.822 113.648 114.554 -0.141 0.000 3.150 33 T HA 0.239 4.540 4.350 -0.081 0.000 0.383 33 T C 0.779 175.422 174.700 -0.096 0.000 1.313 33 T CA -1.076 60.965 62.100 -0.099 0.000 1.235 33 T CB 0.145 68.963 68.868 -0.084 0.000 1.088 33 T HN -0.116 7.962 8.240 -0.172 0.058 0.556 34 G N 6.350 115.097 108.800 -0.088 0.000 5.347 34 G HA2 -0.340 3.581 3.960 -0.066 0.000 0.299 34 G HA3 -0.340 3.578 3.960 -0.071 0.000 0.299 34 G C -0.765 174.076 174.900 -0.099 0.000 1.492 34 G CA 0.394 45.447 45.100 -0.079 0.000 0.991 34 G HN 0.330 8.570 8.290 -0.084 0.000 0.749 35 M N 4.176 123.709 119.600 -0.113 0.000 2.268 35 M HA 0.147 4.552 4.480 -0.125 0.000 0.344 35 M C -0.746 175.435 176.300 -0.197 0.000 1.106 35 M CA -0.980 54.241 55.300 -0.132 0.000 1.010 35 M CB 1.019 33.557 32.600 -0.103 0.000 1.649 35 M HN -0.217 8.010 8.290 -0.106 0.000 0.443 36 K N 5.815 126.066 120.400 -0.248 0.000 2.142 36 K HA 0.122 4.360 4.320 -0.412 -0.166 0.250 36 K C -0.922 175.397 176.600 -0.468 0.000 1.148 36 K CA -0.449 55.603 56.287 -0.393 0.000 1.040 36 K CB -1.721 30.516 32.500 -0.439 0.000 1.569 36 K HN 0.197 8.321 8.250 -0.209 0.000 0.361 37 L N 0.751 121.724 121.223 -0.415 0.000 2.331 37 L HA 0.305 4.442 4.340 -0.339 0.000 0.268 37 L C -1.113 175.473 176.870 -0.472 0.000 1.015 37 L CA -1.663 52.965 54.840 -0.353 0.000 0.807 37 L CB 2.729 44.709 42.059 -0.131 0.000 1.293 37 L HN -0.611 7.413 8.230 -0.344 0.000 0.451 38 W N -1.852 119.412 121.300 -0.061 0.000 2.478 38 W HA 0.539 5.395 4.660 -0.025 -0.211 0.318 38 W C -0.109 176.441 176.519 0.052 0.000 1.062 38 W CA -1.233 56.103 57.345 -0.014 0.000 1.210 38 W CB 1.367 30.808 29.460 -0.031 0.000 1.325 38 W HN 0.129 8.412 8.180 0.172 0.000 0.496 39 K N 3.459 124.040 120.400 0.300 0.000 2.244 39 K HA 0.363 4.819 4.320 0.226 0.000 0.260 39 K C -1.069 175.753 176.600 0.371 0.000 0.951 39 K CA -1.368 55.071 56.287 0.254 0.000 0.826 39 K CB 2.178 34.758 32.500 0.134 0.000 1.108 39 K HN 0.779 9.202 8.250 0.288 0.000 0.433 40 K N 5.741 126.366 120.400 0.375 0.000 2.312 40 K HA -0.013 4.599 4.320 0.487 0.000 0.287 40 K C -0.206 176.688 176.600 0.491 0.000 1.062 40 K CA 0.208 56.761 56.287 0.445 0.000 0.934 40 K CB 0.350 33.066 32.500 0.359 0.000 1.027 40 K HN 0.406 8.836 8.250 0.300 0.000 0.478 41 R N 5.111 125.972 120.500 0.601 0.000 2.781 41 R HA 0.196 4.918 4.340 0.637 0.000 0.269 41 R C -2.417 174.058 176.300 0.292 0.000 1.025 41 R CA -1.707 54.677 56.100 0.474 0.000 0.914 41 R CB 4.597 34.940 30.300 0.072 0.000 1.236 41 R HN -0.087 8.533 8.270 0.584 0.000 0.465 42 W N 1.090 122.127 121.300 -0.439 0.000 2.342 42 W HA 0.076 4.112 4.660 -1.039 0.000 0.310 42 W C -2.806 173.560 176.519 -0.254 0.000 1.128 42 W CA -0.505 56.401 57.345 -0.732 0.000 1.322 42 W CB 0.805 29.756 29.460 -0.848 0.000 1.251 42 W HN 0.212 8.418 8.180 0.043 0.000 0.439 43 F N 5.475 125.068 119.950 -0.595 0.000 2.450 43 F HA 0.307 4.869 4.527 -0.130 -0.113 0.328 43 F C -0.736 174.772 175.800 -0.487 0.000 1.068 43 F CA -1.045 56.734 58.000 -0.369 0.000 1.007 43 F CB 3.551 42.346 39.000 -0.341 0.000 1.251 43 F HN -0.289 7.784 8.300 -0.379 0.000 0.492 44 V N -2.248 117.717 119.914 0.085 0.000 2.891 44 V HA 0.181 4.313 4.120 0.020 0.000 0.304 44 V C -2.326 173.911 176.094 0.239 0.000 1.171 44 V CA -0.669 61.693 62.300 0.103 0.000 0.943 44 V CB 4.580 36.479 31.823 0.127 0.000 1.037 44 V HN 0.121 8.431 8.190 0.200 0.000 0.427 45 L N 7.222 128.572 121.223 0.212 0.000 2.297 45 L HA 0.681 5.281 4.340 0.191 -0.145 0.277 45 L C -2.166 174.784 176.870 0.134 0.000 1.040 45 L CA -1.599 53.353 54.840 0.186 0.000 0.867 45 L CB 0.111 42.273 42.059 0.170 0.000 1.244 45 L HN 0.232 8.536 8.230 0.125 0.000 0.433 46 S N 4.078 119.894 115.700 0.194 0.000 2.541 46 S HA 0.284 4.820 4.470 0.111 0.000 0.271 46 S C -1.299 173.438 174.600 0.229 0.000 1.133 46 S CA -0.955 57.352 58.200 0.177 0.000 0.876 46 S CB 1.771 65.069 63.200 0.164 0.000 1.105 46 S HN -0.207 8.250 8.310 0.244 0.000 0.470 47 D N 6.856 127.344 120.400 0.146 0.000 2.800 47 D HA -0.311 4.385 4.640 0.093 0.000 0.232 47 D C -0.551 175.822 176.300 0.121 0.000 1.137 47 D CA 1.145 55.230 54.000 0.143 0.000 0.718 47 D CB -0.766 40.157 40.800 0.206 0.000 1.084 47 D HN 0.845 9.276 8.370 0.101 0.000 0.432 48 L N -6.982 114.288 121.223 0.079 0.000 3.970 48 L HA -0.359 4.002 4.340 0.035 0.000 0.425 48 L C -1.239 175.644 176.870 0.021 0.000 1.162 48 L CA 1.157 56.023 54.840 0.044 0.000 0.968 48 L CB -1.845 40.234 42.059 0.033 0.000 1.896 48 L HN 0.167 8.442 8.230 0.075 0.000 1.006 49 C N -4.673 114.634 119.300 0.011 0.000 3.259 49 C HA 0.281 4.660 4.460 -0.135 0.000 0.328 49 C C -2.029 172.781 174.990 -0.299 0.000 1.425 49 C CA -2.326 56.592 59.018 -0.166 0.000 1.465 49 C CB 4.202 31.791 27.740 -0.251 0.000 1.890 49 C HN -0.696 7.437 8.230 0.079 0.145 0.450 50 L N -1.277 119.602 121.223 -0.573 0.000 2.322 50 L HA 0.565 4.944 4.340 -0.188 -0.152 0.281 50 L C -1.449 174.893 176.870 -0.879 0.000 1.014 50 L CA -1.071 53.507 54.840 -0.436 0.000 0.815 50 L CB 2.548 44.498 42.059 -0.182 0.000 1.247 50 L HN 0.468 8.326 8.230 -0.620 0.000 0.421 51 F N 1.179 121.049 119.950 -0.133 0.000 2.581 51 F HA 0.393 4.521 4.527 -0.664 0.000 0.311 51 F C -1.603 173.873 175.800 -0.540 0.000 1.113 51 F CA -1.139 56.596 58.000 -0.440 0.000 0.935 51 F CB 3.722 42.531 39.000 -0.320 0.000 1.232 51 F HN 0.062 8.363 8.300 0.001 0.000 0.445 52 Y N -3.418 116.550 120.300 -0.554 0.000 2.609 52 Y HA 0.888 5.295 4.550 -0.454 -0.129 0.342 52 Y C -2.565 172.871 175.900 -0.772 0.000 1.058 52 Y CA -3.120 54.577 58.100 -0.672 0.000 1.055 52 Y CB 2.550 40.456 38.460 -0.922 0.000 1.292 52 Y HN -0.179 7.295 8.280 -1.343 0.000 0.476 53 Y N -4.120 116.290 120.300 0.184 0.000 2.644 53 Y HA 0.379 5.030 4.550 0.168 0.000 0.338 53 Y C 0.830 176.827 175.900 0.162 0.000 1.119 53 Y CA -1.767 56.435 58.100 0.172 0.000 1.060 53 Y CB 2.150 40.698 38.460 0.147 0.000 1.294 53 Y HN -0.437 8.109 8.280 0.444 0.000 0.472 54 R N 0.846 121.531 120.500 0.308 0.000 2.113 54 R HA -0.330 4.133 4.340 0.204 0.000 0.244 54 R C -0.574 175.883 176.300 0.261 0.000 1.142 54 R CA 3.018 59.255 56.100 0.229 0.000 0.953 54 R CB 0.276 30.680 30.300 0.173 0.000 0.860 54 R HN 0.960 9.416 8.270 0.310 0.000 0.438 55 D N -7.814 112.721 120.400 0.225 0.000 2.752 55 D HA 0.169 5.035 4.640 0.376 0.000 0.313 55 D C -0.116 176.126 176.300 -0.097 0.000 1.225 55 D CA -1.515 52.605 54.000 0.201 0.000 0.976 55 D CB 1.149 42.068 40.800 0.199 0.000 1.443 55 D HN -0.778 7.715 8.370 0.205 0.000 0.515 56 E N -3.325 116.686 120.200 -0.315 0.000 2.130 56 E HA -0.416 2.833 4.350 -1.835 0.000 0.196 56 E C 0.943 177.274 176.600 -0.448 0.000 0.998 56 E CA 2.616 58.516 56.400 -0.833 0.000 0.806 56 E CB -0.595 28.726 29.700 -0.632 0.000 0.738 56 E HN 0.376 8.747 8.360 0.018 0.000 0.459 57 K N -2.861 117.408 120.400 -0.219 0.000 2.242 57 K HA -0.290 3.942 4.320 -0.147 0.000 0.206 57 K C 0.613 177.090 176.600 -0.204 0.000 1.045 57 K CA 1.394 57.590 56.287 -0.152 0.000 0.930 57 K CB -0.323 32.138 32.500 -0.066 0.000 0.726 57 K HN -0.457 7.849 8.250 -0.143 -0.142 0.462 58 E N -6.415 113.623 120.200 -0.269 0.000 2.637 58 E HA -0.386 3.502 4.350 -0.771 0.000 0.265 58 E C -1.275 175.196 176.600 -0.214 0.000 1.073 58 E CA 0.956 57.002 56.400 -0.592 0.000 0.778 58 E CB -1.756 27.418 29.700 -0.878 0.000 1.362 58 E HN -0.160 7.929 8.360 -0.193 0.155 0.413 59 E N -0.136 120.051 120.200 -0.020 0.000 1.858 59 E HA -0.153 4.204 4.350 0.010 0.000 0.267 59 E C 0.550 177.228 176.600 0.130 0.000 1.215 59 E CA -0.493 55.931 56.400 0.042 0.000 0.952 59 E CB -1.522 28.198 29.700 0.034 0.000 1.058 59 E HN -0.204 8.127 8.360 -0.011 0.023 0.407 60 G N 2.851 111.746 108.800 0.159 0.000 2.854 60 G HA2 -0.358 3.682 3.960 0.133 0.000 0.686 60 G HA3 -0.358 3.672 3.960 0.117 0.000 0.686 60 G C -1.421 173.630 174.900 0.253 0.000 1.202 60 G CA -0.451 44.750 45.100 0.168 0.000 0.878 60 G HN -0.473 7.889 8.290 0.120 0.000 0.583 61 I N 2.535 123.184 120.570 0.130 0.000 2.395 61 I HA -0.228 3.951 4.170 -0.186 -0.121 0.289 61 I C 0.879 176.966 176.117 -0.050 0.000 1.023 61 I CA -0.058 61.192 61.300 -0.084 0.000 1.350 61 I CB 0.862 38.724 38.000 -0.231 0.000 1.409 61 I HN 0.032 8.298 8.210 0.093 0.000 0.507 62 L N 5.692 126.894 121.223 -0.036 0.000 2.270 62 L HA 0.006 4.388 4.340 0.071 0.000 0.210 62 L C 0.550 177.451 176.870 0.051 0.000 1.104 62 L CA 0.511 55.395 54.840 0.074 0.000 0.804 62 L CB 0.265 42.443 42.059 0.200 0.000 0.937 62 L HN 0.077 8.261 8.230 -0.078 0.000 0.450 63 G N -3.755 104.949 108.800 -0.160 0.000 2.503 63 G HA2 -0.038 3.870 3.960 -0.087 0.000 0.305 63 G HA3 -0.038 3.956 3.960 0.056 0.000 0.305 63 G C -2.458 172.079 174.900 -0.606 0.000 1.575 63 G CA -0.303 44.687 45.100 -0.182 0.000 0.890 63 G HN -0.647 7.376 8.290 -0.405 0.024 0.612 64 S N 1.746 117.274 115.700 -0.285 0.000 2.608 64 S HA 0.462 4.674 4.470 -0.592 -0.097 0.291 64 S C -0.771 173.680 174.600 -0.247 0.000 1.146 64 S CA -1.168 56.826 58.200 -0.342 0.000 1.043 64 S CB 2.518 65.690 63.200 -0.047 0.000 1.037 64 S HN -0.025 8.209 8.310 -0.126 0.000 0.520 65 I N 2.089 122.463 120.570 -0.327 0.000 2.478 65 I HA 0.190 4.347 4.170 -0.022 0.000 0.287 65 I C -1.787 174.253 176.117 -0.128 0.000 1.042 65 I CA -0.937 60.303 61.300 -0.100 0.000 1.067 65 I CB 3.849 41.873 38.000 0.040 0.000 1.233 65 I HN 0.623 8.474 8.210 -0.598 0.000 0.431 66 L N 6.942 128.165 121.223 -0.001 0.000 2.325 66 L HA 0.149 4.450 4.340 -0.065 0.000 0.284 66 L C 0.377 177.352 176.870 0.176 0.000 1.089 66 L CA -0.241 54.615 54.840 0.027 0.000 0.836 66 L CB -0.906 41.177 42.059 0.040 0.000 1.184 66 L HN 0.561 8.804 8.230 0.021 0.000 0.444 67 L N 6.302 127.582 121.223 0.095 0.000 2.056 67 L HA -0.119 4.391 4.340 0.283 0.000 0.207 67 L C -0.061 176.890 176.870 0.135 0.000 1.078 67 L CA 4.764 59.691 54.840 0.146 0.000 0.749 67 L CB -2.353 39.721 42.059 0.025 0.000 0.901 67 L HN 0.534 8.759 8.230 -0.007 0.000 0.433 68 P HA -0.185 4.560 4.420 0.018 -0.315 0.219 68 P C 0.499 177.792 177.300 -0.011 0.000 1.144 68 P CA 2.443 65.556 63.100 0.021 0.000 0.806 68 P CB -0.435 31.269 31.700 0.007 0.000 0.771 69 S N -4.428 111.260 115.700 -0.020 0.000 2.486 69 S HA 0.022 4.355 4.470 -0.228 0.000 0.220 69 S C -0.555 173.860 174.600 -0.308 0.000 1.011 69 S CA 1.070 59.138 58.200 -0.219 0.000 0.921 69 S CB 1.130 64.186 63.200 -0.239 0.000 0.785 69 S HN -0.742 7.548 8.310 0.051 0.050 0.517 70 F N 0.366 120.314 119.950 -0.003 0.000 2.371 70 F HA 0.314 5.092 4.527 0.041 -0.227 0.329 70 F C -0.126 175.672 175.800 -0.005 0.000 1.107 70 F CA 0.146 58.166 58.000 0.032 0.000 1.137 70 F CB 1.671 40.708 39.000 0.061 0.000 1.214 70 F HN -0.307 7.985 8.300 0.227 0.144 0.536 71 Q N 2.590 122.543 119.800 0.255 0.000 2.381 71 Q HA 0.279 4.676 4.340 0.095 0.000 0.263 71 Q C -1.386 174.701 176.000 0.146 0.000 1.030 71 Q CA -1.456 54.428 55.803 0.134 0.000 0.772 71 Q CB 1.517 30.297 28.738 0.069 0.000 1.232 71 Q HN 0.436 8.909 8.270 0.358 0.013 0.476 72 I N 6.646 127.284 120.570 0.112 0.000 2.379 72 I HA 0.304 4.740 4.170 0.171 -0.163 0.290 72 I C -0.069 176.088 176.117 0.067 0.000 1.063 72 I CA -1.315 60.048 61.300 0.105 0.000 1.351 72 I CB -2.032 35.991 38.000 0.038 0.000 1.410 72 I HN 0.520 8.783 8.210 0.088 0.000 0.505 73 A N 8.186 131.062 122.820 0.093 0.000 2.520 73 A HA 0.246 4.590 4.320 0.041 0.000 0.298 73 A C -2.051 175.593 177.584 0.099 0.000 1.051 73 A CA -0.684 51.393 52.037 0.067 0.000 0.690 73 A CB 3.285 22.316 19.000 0.051 0.000 1.281 73 A HN 0.418 8.649 8.150 0.135 0.000 0.402 74 L N 1.834 123.106 121.223 0.082 0.000 2.490 74 L HA -0.137 4.300 4.340 0.163 0.000 0.274 74 L C 0.573 177.510 176.870 0.112 0.000 1.201 74 L CA 0.383 55.288 54.840 0.109 0.000 0.869 74 L CB -0.528 41.571 42.059 0.066 0.000 1.123 74 L HN 0.248 8.508 8.230 0.051 0.000 0.484 75 L N 3.790 125.102 121.223 0.149 0.000 2.498 75 L HA -0.219 4.207 4.340 0.144 0.000 0.293 75 L C 0.506 177.451 176.870 0.125 0.000 1.271 75 L CA 1.369 56.303 54.840 0.156 0.000 0.831 75 L CB -0.087 42.101 42.059 0.214 0.000 1.091 75 L HN 0.456 8.797 8.230 0.185 0.000 0.535 76 T N -1.220 113.408 114.554 0.125 0.000 2.888 76 T HA 0.191 4.591 4.350 0.083 0.000 0.288 76 T C 0.821 175.577 174.700 0.093 0.000 1.063 76 T CA -2.685 59.470 62.100 0.092 0.000 1.010 76 T CB 1.503 70.412 68.868 0.068 0.000 1.214 76 T HN -0.365 7.965 8.240 0.149 0.000 0.533 77 S N 0.993 116.728 115.700 0.057 0.000 2.378 77 S HA -0.452 4.053 4.470 0.058 0.000 0.229 77 S C 1.730 176.312 174.600 -0.031 0.000 1.052 77 S CA 4.148 62.363 58.200 0.025 0.000 1.084 77 S CB 0.002 63.197 63.200 -0.007 0.000 0.950 77 S HN 0.448 8.787 8.310 0.048 0.000 0.440 78 E N 0.159 120.346 120.200 -0.021 0.000 2.097 78 E HA -0.244 4.030 4.350 -0.127 0.000 0.196 78 E C 1.373 177.992 176.600 0.031 0.000 1.000 78 E CA 2.287 58.663 56.400 -0.040 0.000 0.804 78 E CB -0.094 29.610 29.700 0.008 0.000 0.740 78 E HN 0.222 8.586 8.360 0.004 -0.002 0.454 79 D N -0.737 119.739 120.400 0.127 0.000 3.060 79 D HA 0.216 4.967 4.640 0.185 0.000 0.245 79 D C -0.925 175.534 176.300 0.265 0.000 1.274 79 D CA -1.132 52.995 54.000 0.212 0.000 0.864 79 D CB -2.254 38.729 40.800 0.305 0.000 1.073 79 D HN -0.321 8.023 8.370 0.116 0.096 0.473 80 H N -1.970 117.139 119.070 0.066 0.000 3.563 80 H HA 0.007 4.613 4.556 0.083 0.000 0.219 80 H C -0.624 174.739 175.328 0.058 0.000 1.771 80 H CA -1.048 55.038 56.048 0.065 0.000 1.458 80 H CB -2.056 27.735 29.762 0.047 0.000 1.796 80 H HN -0.604 7.803 8.280 0.365 0.092 0.652 81 I N 2.850 123.482 120.570 0.104 0.000 2.496 81 I HA -0.162 3.972 4.170 -0.060 0.000 0.285 81 I C 0.370 176.500 176.117 0.022 0.000 1.080 81 I CA -0.302 61.018 61.300 0.032 0.000 1.404 81 I CB 0.640 38.717 38.000 0.129 0.000 1.403 81 I HN -0.174 8.085 8.210 0.179 0.058 0.539 82 N N 5.345 124.025 118.700 -0.033 0.000 2.091 82 N HA -0.322 4.388 4.740 -0.051 0.000 0.193 82 N C 0.674 176.192 175.510 0.014 0.000 1.021 82 N CA 2.298 55.333 53.050 -0.026 0.000 0.862 82 N CB -0.034 38.433 38.487 -0.034 0.000 1.018 82 N HN 0.323 8.662 8.380 -0.068 0.000 0.429 83 R N 0.735 121.267 120.500 0.053 0.000 2.459 83 R HA -0.045 4.250 4.340 -0.074 0.000 0.301 83 R C -0.319 176.014 176.300 0.056 0.000 1.286 83 R CA -0.333 55.760 56.100 -0.012 0.000 1.046 83 R CB -1.551 28.674 30.300 -0.125 0.000 1.071 83 R HN -0.057 8.276 8.270 0.117 0.007 0.512 84 K N 1.653 122.095 120.400 0.069 0.000 2.233 84 K HA -0.175 4.267 4.320 0.203 0.000 0.239 84 K C 0.042 176.834 176.600 0.320 0.000 1.064 84 K CA -0.029 56.378 56.287 0.200 0.000 0.884 84 K CB 0.687 33.328 32.500 0.236 0.000 1.166 84 K HN -0.332 7.928 8.250 0.016 0.000 0.512 85 Y N -6.628 113.723 120.300 0.084 0.000 3.389 85 Y HA -0.342 4.290 4.550 0.136 0.000 0.213 85 Y C -1.851 174.152 175.900 0.171 0.000 1.272 85 Y CA -0.188 57.983 58.100 0.118 0.000 1.444 85 Y CB -2.789 35.722 38.460 0.084 0.000 1.445 85 Y HN 0.304 8.882 8.280 0.496 0.000 0.583 86 A N -3.720 119.283 122.820 0.305 0.000 2.515 86 A HA 0.589 5.116 4.320 0.256 -0.053 0.296 86 A C -2.259 175.532 177.584 0.345 0.000 1.094 86 A CA -1.388 50.803 52.037 0.256 0.000 0.718 86 A CB 4.009 23.111 19.000 0.170 0.000 1.307 86 A HN -0.594 7.723 8.150 0.279 0.000 0.408 87 F N -4.206 115.860 119.950 0.194 0.000 2.679 87 F HA 0.496 5.083 4.527 0.100 0.000 0.341 87 F C -2.275 173.551 175.800 0.042 0.000 1.095 87 F CA -2.822 55.251 58.000 0.122 0.000 1.004 87 F CB 3.010 42.074 39.000 0.106 0.000 1.388 87 F HN 0.814 8.736 8.300 -0.630 0.000 0.505 88 K N -3.820 116.617 120.400 0.062 0.000 2.477 88 K HA 0.566 4.637 4.320 -0.583 -0.101 0.255 88 K C -2.171 174.393 176.600 -0.059 0.000 0.952 88 K CA -1.571 54.493 56.287 -0.371 0.000 0.826 88 K CB 4.363 36.336 32.500 -0.878 0.000 1.331 88 K HN -0.040 8.341 8.250 0.218 0.000 0.437 89 A N 0.985 123.760 122.820 -0.075 0.000 2.319 89 A HA 0.778 5.482 4.320 0.211 -0.258 0.310 89 A C -1.947 175.857 177.584 0.367 0.000 1.152 89 A CA -2.216 49.931 52.037 0.182 0.000 0.783 89 A CB 2.943 21.986 19.000 0.072 0.000 1.184 89 A HN 0.492 8.341 8.150 -0.293 0.125 0.474 90 A N 3.709 126.731 122.820 0.336 0.000 2.310 90 A HA 0.298 4.782 4.320 0.273 0.000 0.299 90 A C -1.808 175.894 177.584 0.197 0.000 1.147 90 A CA -1.470 50.721 52.037 0.258 0.000 0.818 90 A CB 1.826 20.893 19.000 0.111 0.000 1.096 90 A HN 0.071 8.375 8.150 0.257 0.000 0.495 91 H N 5.052 124.090 119.070 -0.052 0.000 2.717 91 H HA 0.507 4.814 4.556 -0.415 0.000 0.366 91 H C -1.565 173.659 175.328 -0.173 0.000 1.132 91 H CA -2.654 53.180 56.048 -0.356 0.000 1.180 91 H CB 3.938 33.203 29.762 -0.828 0.000 1.678 91 H HN 0.355 8.751 8.280 0.193 0.000 0.537 92 P HA 0.026 4.402 4.420 -0.074 0.000 0.215 92 P C -0.254 177.057 177.300 0.019 0.000 1.157 92 P CA 1.139 64.159 63.100 -0.134 0.000 0.856 92 P CB 0.939 32.508 31.700 -0.218 0.000 0.786 93 N N -2.141 116.645 118.700 0.143 0.000 2.314 93 N HA -0.029 4.756 4.740 0.076 0.000 0.200 93 N C -0.868 174.734 175.510 0.153 0.000 1.135 93 N CA 0.534 53.680 53.050 0.160 0.000 0.835 93 N CB 0.689 39.260 38.487 0.141 0.000 0.989 93 N HN -0.105 8.307 8.380 0.053 0.000 0.478 94 M N -3.558 116.175 119.600 0.222 0.000 3.079 94 M HA 0.137 4.646 4.480 0.048 0.000 0.277 94 M C -2.123 174.268 176.300 0.151 0.000 1.317 94 M CA -1.006 54.323 55.300 0.048 0.000 0.793 94 M CB 4.005 36.416 32.600 -0.315 0.000 1.690 94 M HN -0.761 7.544 8.290 0.364 0.203 0.451 95 R N -0.562 120.077 120.500 0.232 0.000 2.527 95 R HA 0.136 4.585 4.340 0.180 0.000 0.243 95 R C -1.169 175.383 176.300 0.420 0.000 1.206 95 R CA -0.740 55.512 56.100 0.254 0.000 1.134 95 R CB 0.776 31.181 30.300 0.175 0.000 1.347 95 R HN 0.072 8.503 8.270 0.269 0.000 0.580 96 T N 0.670 115.423 114.554 0.332 0.000 2.743 96 T HA 0.294 5.096 4.350 0.430 -0.194 0.293 96 T C -0.916 173.988 174.700 0.340 0.000 0.945 96 T CA -0.110 62.194 62.100 0.341 0.000 1.030 96 T CB 0.473 69.458 68.868 0.194 0.000 0.912 96 T HN -0.081 8.300 8.240 0.234 0.000 0.483 97 Y N 5.415 125.691 120.300 -0.040 0.000 2.340 97 Y HA 0.041 4.502 4.550 -0.149 0.000 0.327 97 Y C -0.004 175.500 175.900 -0.660 0.000 1.321 97 Y CA -1.104 56.800 58.100 -0.328 0.000 1.433 97 Y CB 2.037 40.142 38.460 -0.591 0.000 1.373 97 Y HN 0.631 9.132 8.280 0.519 0.091 0.538 98 Y N -3.814 115.978 120.300 -0.846 0.000 2.401 98 Y HA 0.248 4.623 4.550 -0.530 -0.143 0.330 98 Y C -1.601 173.711 175.900 -0.981 0.000 1.071 98 Y CA -0.876 56.784 58.100 -0.732 0.000 1.049 98 Y CB 3.549 41.736 38.460 -0.456 0.000 1.239 98 Y HN 0.245 8.058 8.280 -0.779 0.000 0.437 99 F N 0.931 120.703 119.950 -0.296 0.000 2.529 99 F HA 0.937 5.575 4.527 -0.145 -0.198 0.320 99 F C -1.038 174.378 175.800 -0.640 0.000 1.118 99 F CA -2.188 55.496 58.000 -0.525 0.000 0.915 99 F CB 3.973 42.404 39.000 -0.948 0.000 1.161 99 F HN 0.596 8.567 8.300 -0.548 0.000 0.445 100 C N 0.930 120.179 119.300 -0.084 0.000 2.994 100 C HA 0.710 5.122 4.460 -0.079 0.000 0.304 100 C C -1.462 173.562 174.990 0.056 0.000 1.273 100 C CA -2.517 56.433 59.018 -0.113 0.000 1.537 100 C CB 3.819 31.322 27.740 -0.396 0.000 2.001 100 C HN 0.143 8.427 8.230 0.090 0.000 0.471 101 T N -1.112 113.533 114.554 0.150 0.000 2.807 101 T HA 0.383 4.944 4.350 0.352 0.000 0.277 101 T C -0.499 174.290 174.700 0.148 0.000 1.006 101 T CA -2.063 60.191 62.100 0.257 0.000 1.006 101 T CB 1.809 70.885 68.868 0.347 0.000 1.274 101 T HN -0.301 8.033 8.240 0.157 0.000 0.569 102 D N -1.492 119.014 120.400 0.177 0.000 2.162 102 D HA 0.051 4.680 4.640 -0.018 0.000 0.205 102 D C 0.097 176.420 176.300 0.038 0.000 0.964 102 D CA 1.595 55.636 54.000 0.070 0.000 0.847 102 D CB -0.159 40.702 40.800 0.102 0.000 0.988 102 D HN 0.017 8.536 8.370 0.247 0.000 0.480 103 T N -5.113 109.516 114.554 0.124 0.000 2.773 103 T HA 0.152 4.519 4.350 0.028 0.000 0.278 103 T C 1.066 175.976 174.700 0.349 0.000 1.011 103 T CA -1.757 60.430 62.100 0.146 0.000 1.014 103 T CB 3.650 72.585 68.868 0.112 0.000 1.293 103 T HN -0.567 7.775 8.240 0.171 0.000 0.554 104 G N -0.697 108.368 108.800 0.441 0.000 2.403 104 G HA2 -0.251 3.952 3.960 0.404 0.000 0.216 104 G HA3 -0.251 3.890 3.960 0.301 0.000 0.216 104 G C 1.524 176.532 174.900 0.181 0.000 1.154 104 G CA 1.615 46.932 45.100 0.362 0.000 0.784 104 G HN 0.280 8.791 8.290 0.367 0.000 0.538 105 K N 2.330 122.818 120.400 0.147 0.000 1.973 105 K HA -0.251 4.282 4.320 0.059 -0.178 0.212 105 K C 2.160 178.819 176.600 0.100 0.000 1.047 105 K CA 2.915 59.255 56.287 0.089 0.000 0.937 105 K CB -0.237 32.303 32.500 0.067 0.000 0.721 105 K HN -0.123 8.223 8.250 0.160 0.000 0.440 106 E N -2.009 118.272 120.200 0.134 0.000 2.279 106 E HA -0.364 4.036 4.350 0.083 0.000 0.205 106 E C 2.479 179.241 176.600 0.270 0.000 1.028 106 E CA 3.005 59.506 56.400 0.168 0.000 0.830 106 E CB -0.480 29.357 29.700 0.228 0.000 0.736 106 E HN -0.508 7.934 8.360 0.137 0.000 0.478 107 M N -2.214 117.554 119.600 0.280 0.000 2.248 107 M HA -0.143 4.675 4.480 0.562 0.000 0.265 107 M C 1.093 177.476 176.300 0.138 0.000 1.079 107 M CA 3.459 58.967 55.300 0.347 0.000 1.150 107 M CB 0.269 33.076 32.600 0.344 0.000 1.366 107 M HN -0.857 7.419 8.290 0.239 0.157 0.433 108 E N 0.890 121.123 120.200 0.054 0.000 2.110 108 E HA -0.327 3.980 4.350 -0.073 0.000 0.193 108 E C 2.317 178.888 176.600 -0.049 0.000 0.988 108 E CA 2.880 59.263 56.400 -0.028 0.000 0.804 108 E CB -0.691 28.995 29.700 -0.023 0.000 0.745 108 E HN 0.020 8.333 8.360 0.081 0.096 0.458 109 L N -1.970 119.220 121.223 -0.055 0.000 2.131 109 L HA -0.262 3.993 4.340 -0.142 0.000 0.210 109 L C 2.668 179.415 176.870 -0.205 0.000 1.092 109 L CA 2.535 57.276 54.840 -0.165 0.000 0.759 109 L CB -0.558 41.350 42.059 -0.252 0.000 0.903 109 L HN -0.131 8.075 8.230 -0.016 0.014 0.435 110 W N -2.455 118.807 121.300 -0.063 0.000 2.481 110 W HA -0.282 4.322 4.660 -0.093 0.000 0.293 110 W C 1.811 178.206 176.519 -0.207 0.000 1.201 110 W CA 2.311 59.600 57.345 -0.092 0.000 1.328 110 W CB 0.384 29.865 29.460 0.036 0.000 1.112 110 W HN -1.029 7.104 8.180 0.119 0.118 0.546 111 M N -1.003 118.542 119.600 -0.091 0.000 2.091 111 M HA -0.465 3.786 4.480 -0.380 0.000 0.259 111 M C 2.192 178.410 176.300 -0.137 0.000 1.076 111 M CA 2.957 58.087 55.300 -0.283 0.000 1.111 111 M CB -1.141 31.215 32.600 -0.406 0.000 1.291 111 M HN 0.394 8.643 8.290 -0.068 0.000 0.417 112 K N -2.511 117.824 120.400 -0.109 0.000 2.148 112 K HA -0.393 3.880 4.320 -0.078 0.000 0.213 112 K C 2.264 178.828 176.600 -0.060 0.000 1.050 112 K CA 3.071 59.310 56.287 -0.079 0.000 0.932 112 K CB -0.688 31.769 32.500 -0.073 0.000 0.717 112 K HN -0.147 8.034 8.250 -0.115 0.000 0.462 113 A N -1.725 121.066 122.820 -0.050 0.000 1.843 113 A HA -0.119 4.182 4.320 -0.032 0.000 0.213 113 A C 2.155 179.737 177.584 -0.004 0.000 1.239 113 A CA 2.178 54.200 52.037 -0.025 0.000 0.606 113 A CB -0.574 18.409 19.000 -0.029 0.000 0.903 113 A HN -0.774 7.328 8.150 -0.054 0.015 0.455 114 M N -0.805 118.808 119.600 0.023 0.000 2.204 114 M HA -0.556 3.927 4.480 0.005 0.000 0.255 114 M C 2.482 178.768 176.300 -0.024 0.000 1.073 114 M CA 3.933 59.229 55.300 -0.006 0.000 1.084 114 M CB -0.239 32.332 32.600 -0.048 0.000 1.289 114 M HN 0.062 8.296 8.290 0.069 0.097 0.419 115 L N -3.182 118.013 121.223 -0.046 0.000 2.051 115 L HA -0.403 3.921 4.340 -0.025 0.000 0.214 115 L C 2.032 178.889 176.870 -0.020 0.000 1.076 115 L CA 3.349 58.166 54.840 -0.037 0.000 0.758 115 L CB -2.063 39.962 42.059 -0.057 0.000 0.890 115 L HN 0.345 8.532 8.230 -0.072 0.000 0.433 116 D N -1.451 118.936 120.400 -0.021 0.000 2.228 116 D HA -0.284 4.347 4.640 -0.015 0.000 0.203 116 D C 0.824 177.121 176.300 -0.004 0.000 0.988 116 D CA 3.092 57.084 54.000 -0.013 0.000 0.864 116 D CB 0.091 40.883 40.800 -0.014 0.000 0.928 116 D HN -0.043 8.215 8.370 -0.028 0.096 0.469 117 A N -2.837 119.984 122.820 0.001 0.000 1.973 117 A HA 0.087 4.413 4.320 0.009 0.000 0.210 117 A C 1.346 178.937 177.584 0.012 0.000 1.200 117 A CA 1.924 53.965 52.037 0.008 0.000 0.707 117 A CB 0.422 19.427 19.000 0.008 0.000 0.862 117 A HN -0.141 7.829 8.150 -0.003 0.179 0.461 118 A N 0.552 123.382 122.820 0.016 0.000 1.855 118 A HA -0.164 4.345 4.320 0.046 -0.161 0.215 118 A C 2.415 180.006 177.584 0.012 0.000 1.191 118 A CA 2.416 54.472 52.037 0.031 0.000 0.613 118 A CB -0.259 18.769 19.000 0.046 0.000 0.829 118 A HN -0.009 8.070 8.150 0.009 0.076 0.442 119 L N -3.742 117.483 121.223 0.003 0.000 2.171 119 L HA -0.344 3.994 4.340 -0.005 0.000 0.216 119 L C -0.114 176.753 176.870 -0.006 0.000 1.084 119 L CA 2.112 56.949 54.840 -0.004 0.000 0.771 119 L CB -0.710 41.344 42.059 -0.008 0.000 0.890 119 L HN -0.039 8.083 8.230 0.000 0.109 0.437 120 V N -3.140 116.772 119.914 -0.003 0.000 2.902 120 V HA -0.286 3.832 4.120 -0.005 0.000 0.297 120 V C 0.767 176.854 176.094 -0.012 0.000 1.230 120 V CA 1.920 64.217 62.300 -0.005 0.000 1.344 120 V CB 0.347 32.169 31.823 -0.001 0.000 0.889 120 V HN -0.822 7.337 8.190 0.000 0.031 0.515 121 Q N 5.031 124.824 119.800 -0.013 0.000 2.923 121 Q HA 0.197 4.523 4.340 -0.023 0.000 0.363 121 Q C -0.796 175.193 176.000 -0.019 0.000 1.159 121 Q CA -1.276 54.517 55.803 -0.018 0.000 1.073 121 Q CB -1.551 27.178 28.738 -0.016 0.000 1.364 121 Q HN 0.253 8.517 8.270 -0.010 0.000 0.466 122 T N 1.697 116.238 114.554 -0.023 0.000 2.881 122 T HA 0.142 4.480 4.350 -0.020 0.000 0.291 122 T C -1.556 173.124 174.700 -0.034 0.000 0.990 122 T CA -0.005 62.082 62.100 -0.022 0.000 0.976 122 T CB 0.810 69.671 68.868 -0.011 0.000 0.970 122 T HN -0.479 7.692 8.240 -0.025 0.055 0.438 123 S N 6.067 121.745 115.700 -0.037 0.000 2.584 123 S HA 0.224 4.664 4.470 -0.050 0.000 0.280 123 S C -1.697 172.880 174.600 -0.038 0.000 1.162 123 S CA 0.608 58.778 58.200 -0.050 0.000 0.951 123 S CB 0.800 63.953 63.200 -0.078 0.000 1.108 123 S HN 0.085 8.377 8.310 -0.029 0.000 0.464 124 G N 5.278 114.059 108.800 -0.031 0.000 2.655 124 G HA2 0.205 4.150 3.960 -0.025 0.000 0.296 124 G HA3 0.205 4.155 3.960 -0.017 0.000 0.296 124 G C -3.052 171.839 174.900 -0.015 0.000 1.485 124 G CA 0.600 45.687 45.100 -0.022 0.000 0.869 124 G HN 0.047 8.319 8.290 -0.031 0.000 0.540 125 P HA 0.695 5.112 4.420 -0.004 0.000 0.289 125 P C -1.402 175.897 177.300 -0.002 0.000 1.299 125 P CA -0.532 62.565 63.100 -0.006 0.000 0.766 125 P CB 1.640 33.336 31.700 -0.007 0.000 1.226 126 S N -1.578 114.122 115.700 0.001 0.000 2.565 126 S HA 0.022 4.493 4.470 0.001 0.000 0.269 126 S C -1.395 173.207 174.600 0.003 0.000 1.153 126 S CA -0.592 57.609 58.200 0.002 0.000 0.835 126 S CB 1.959 65.162 63.200 0.004 0.000 1.122 126 S HN -0.245 8.065 8.310 0.001 0.000 0.462 127 S N 1.651 117.352 115.700 0.003 0.000 2.503 127 S HA 0.214 4.686 4.470 0.003 0.000 0.317 127 S C -0.352 174.251 174.600 0.005 0.000 1.162 127 S CA -0.112 58.090 58.200 0.003 0.000 1.124 127 S CB -0.382 62.820 63.200 0.003 0.000 1.207 127 S HN 0.235 8.547 8.310 0.003 0.000 0.538 128 G N 0.000 108.803 108.800 0.005 0.000 5.446 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 128 G CA 0.000 45.104 45.100 0.006 0.000 0.502 128 G HN 0.000 8.293 8.290 0.005 0.000 0.925