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 2cr4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEDY EKVPLPNSVF VNTTESCEVE RLFKATSPRG EPQDGLYCIR DATA SEQUENCE NSSTKSGKVL VVWDETSNKV RNYRIFEKDS KFYLEGEVLF VSVGSMVEHY DATA SEQUENCE HTHVLPSHQS LLLRHPYGYT SGPSSG 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N -0.970 114.728 115.700 -0.003 0.000 2.348 2 S HA -0.013 4.456 4.470 -0.003 0.000 0.219 2 S C 0.577 175.175 174.600 -0.003 0.000 1.033 2 S CA 1.023 59.222 58.200 -0.003 0.000 0.974 2 S CB 0.528 63.727 63.200 -0.002 0.000 0.868 2 S HN 0.006 8.314 8.310 -0.003 0.000 0.459 3 S N 1.252 116.951 115.700 -0.003 0.000 2.586 3 S HA 0.135 4.604 4.470 -0.003 0.000 0.274 3 S C -0.817 173.781 174.600 -0.003 0.000 1.281 3 S CA -0.584 57.615 58.200 -0.003 0.000 1.035 3 S CB 0.539 63.739 63.200 -0.002 0.000 0.962 3 S HN -0.450 7.858 8.310 -0.003 0.000 0.512 4 G N 0.571 109.369 108.800 -0.004 0.000 3.234 4 G HA2 0.152 4.108 3.960 -0.006 0.000 0.159 4 G HA3 0.152 4.108 3.960 -0.006 0.000 0.159 4 G C -0.982 173.915 174.900 -0.005 0.000 1.175 4 G CA -0.459 44.638 45.100 -0.005 0.000 0.900 4 G HN -0.067 8.220 8.290 -0.004 0.000 0.621 5 S N -0.192 115.504 115.700 -0.008 0.000 3.549 5 S HA -0.232 4.231 4.470 -0.012 0.000 0.366 5 S C -1.475 173.122 174.600 -0.005 0.000 1.012 5 S CA 0.140 58.335 58.200 -0.008 0.000 1.141 5 S CB -0.011 63.185 63.200 -0.006 0.000 0.910 5 S HN 0.057 8.362 8.310 -0.009 0.000 0.471 6 S N 0.636 116.332 115.700 -0.006 0.000 2.596 6 S HA 0.218 4.689 4.470 0.001 0.000 0.318 6 S C -0.104 174.493 174.600 -0.005 0.000 1.097 6 S CA -0.299 57.900 58.200 -0.002 0.000 1.080 6 S CB 0.368 63.566 63.200 -0.002 0.000 0.991 6 S HN -0.361 7.937 8.310 -0.008 0.007 0.471 7 G N 3.983 112.784 108.800 0.000 0.000 2.462 7 G HA2 -0.065 3.899 3.960 0.007 0.000 0.424 7 G HA3 -0.065 3.889 3.960 -0.009 0.000 0.424 7 G C -2.175 172.724 174.900 -0.002 0.000 1.573 7 G CA -0.454 44.645 45.100 -0.001 0.000 0.913 7 G HN -0.121 8.173 8.290 0.007 0.000 0.672 8 E N 1.183 121.397 120.200 0.023 0.000 2.191 8 E HA 0.249 4.586 4.350 -0.022 0.000 0.278 8 E C -0.993 175.594 176.600 -0.021 0.000 0.972 8 E CA -0.760 55.663 56.400 0.039 0.000 0.804 8 E CB 1.012 30.844 29.700 0.219 0.000 1.110 8 E HN -0.010 8.370 8.360 0.033 0.000 0.394 9 D N 2.064 122.330 120.400 -0.223 0.000 2.420 9 D HA 0.153 4.757 4.640 -0.061 0.000 0.255 9 D C -1.639 174.424 176.300 -0.395 0.000 1.185 9 D CA -0.175 53.702 54.000 -0.205 0.000 0.904 9 D CB 0.018 40.716 40.800 -0.171 0.000 1.102 9 D HN 0.240 8.362 8.370 -0.412 0.000 0.534 10 Y N 2.191 122.507 120.300 0.026 0.000 2.749 10 Y HA 0.068 4.638 4.550 0.033 0.000 0.343 10 Y C -0.750 175.193 175.900 0.071 0.000 1.015 10 Y CA -0.584 57.542 58.100 0.044 0.000 1.270 10 Y CB 0.797 39.288 38.460 0.052 0.000 1.097 10 Y HN 0.073 8.448 8.280 0.158 0.000 0.571 11 E N 2.126 122.412 120.200 0.144 0.000 2.212 11 E HA 0.239 4.697 4.350 0.180 0.000 0.268 11 E C -0.674 175.990 176.600 0.107 0.000 0.902 11 E CA -0.892 55.586 56.400 0.130 0.000 0.779 11 E CB 1.514 31.260 29.700 0.076 0.000 1.172 11 E HN 0.007 8.410 8.360 0.072 0.000 0.409 12 K N -1.307 119.155 120.400 0.104 0.000 3.069 12 K HA -0.353 4.002 4.320 0.058 0.000 0.267 12 K C -0.616 176.022 176.600 0.064 0.000 1.082 12 K CA 0.588 56.916 56.287 0.068 0.000 0.782 12 K CB -1.332 31.199 32.500 0.052 0.000 1.230 12 K HN 0.296 8.624 8.250 0.130 0.000 0.488 13 V N -4.371 115.594 119.914 0.085 0.000 2.644 13 V HA 0.265 4.437 4.120 0.087 0.000 0.295 13 V C -0.654 175.467 176.094 0.045 0.000 1.053 13 V CA -2.897 59.459 62.300 0.092 0.000 0.987 13 V CB 1.376 33.300 31.823 0.168 0.000 1.006 13 V HN -0.443 7.788 8.190 0.106 0.023 0.472 14 P HA 0.010 4.435 4.420 0.009 0.000 0.214 14 P C -0.688 176.647 177.300 0.059 0.000 1.162 14 P CA 0.963 64.085 63.100 0.037 0.000 0.874 14 P CB 0.375 32.103 31.700 0.048 0.000 0.784 15 L N -0.514 120.779 121.223 0.116 0.000 2.417 15 L HA 0.389 4.826 4.340 0.162 0.000 0.259 15 L C -2.053 174.971 176.870 0.257 0.000 1.023 15 L CA -2.745 52.227 54.840 0.219 0.000 0.901 15 L CB -0.256 42.015 42.059 0.353 0.000 1.227 15 L HN -0.417 7.881 8.230 0.113 0.000 0.454 16 P HA 0.177 4.541 4.420 -0.095 0.000 0.271 16 P C 0.542 177.921 177.300 0.132 0.000 1.216 16 P CA -0.734 62.388 63.100 0.037 0.000 0.771 16 P CB 0.786 32.517 31.700 0.052 0.000 0.864 17 N N 2.386 120.976 118.700 -0.184 0.000 2.417 17 N HA -0.436 4.276 4.740 -0.047 0.000 0.187 17 N C 0.137 175.734 175.510 0.145 0.000 1.027 17 N CA 2.755 55.758 53.050 -0.078 0.000 0.891 17 N CB -0.881 37.391 38.487 -0.359 0.000 0.956 17 N HN 0.354 8.405 8.380 -0.548 0.000 0.442 18 S N -0.482 115.236 115.700 0.031 0.000 2.359 18 S HA -0.208 4.222 4.470 -0.067 0.000 0.223 18 S C 1.767 176.386 174.600 0.032 0.000 1.039 18 S CA 2.559 60.737 58.200 -0.037 0.000 1.042 18 S CB -0.358 62.774 63.200 -0.113 0.000 0.915 18 S HN -0.233 7.988 8.310 -0.033 0.069 0.439 19 V N -5.438 114.503 119.914 0.045 0.000 2.568 19 V HA -0.165 4.062 4.120 0.177 0.000 0.253 19 V C -0.067 176.002 176.094 -0.041 0.000 1.072 19 V CA 2.219 64.515 62.300 -0.006 0.000 1.084 19 V CB 0.030 31.710 31.823 -0.239 0.000 0.676 19 V HN -0.718 7.502 8.190 0.051 0.000 0.469 20 F N -0.937 119.041 119.950 0.047 0.000 2.439 20 F HA 0.534 5.340 4.527 0.037 -0.256 0.356 20 F C 0.361 176.196 175.800 0.059 0.000 1.161 20 F CA 0.227 58.246 58.000 0.032 0.000 1.151 20 F CB -1.274 37.714 39.000 -0.020 0.000 1.222 20 F HN -1.008 7.429 8.300 0.469 0.144 0.558 21 V N 3.755 123.785 119.914 0.193 0.000 2.547 21 V HA 0.228 4.453 4.120 0.176 0.000 0.299 21 V C -0.533 175.625 176.094 0.107 0.000 1.040 21 V CA -2.514 59.884 62.300 0.164 0.000 0.913 21 V CB 3.531 35.454 31.823 0.166 0.000 0.992 21 V HN 0.033 8.300 8.190 0.127 0.000 0.449 22 N N 4.760 123.512 118.700 0.088 0.000 2.362 22 N HA -0.078 4.699 4.740 0.061 0.000 0.211 22 N C -1.278 174.255 175.510 0.039 0.000 1.170 22 N CA 0.211 53.296 53.050 0.059 0.000 0.828 22 N CB -0.062 38.456 38.487 0.050 0.000 1.034 22 N HN 0.372 8.808 8.380 0.094 0.000 0.475 23 T N -0.001 114.574 114.554 0.034 0.000 2.743 23 T HA 0.112 4.469 4.350 0.011 0.000 0.292 23 T C -0.100 174.596 174.700 -0.007 0.000 0.972 23 T CA -1.036 61.070 62.100 0.010 0.000 0.967 23 T CB 0.418 69.287 68.868 0.001 0.000 0.926 23 T HN -0.631 7.510 8.240 0.046 0.127 0.459 24 T N 5.992 120.541 114.554 -0.009 0.000 3.273 24 T HA 0.341 4.883 4.350 -0.021 -0.205 0.254 24 T C -0.514 174.169 174.700 -0.028 0.000 1.002 24 T CA -1.357 60.732 62.100 -0.018 0.000 0.913 24 T CB -0.012 68.850 68.868 -0.010 0.000 1.056 24 T HN 0.479 8.717 8.240 -0.004 0.000 0.576 25 E N 2.334 122.512 120.200 -0.036 0.000 2.267 25 E HA 0.306 4.632 4.350 -0.040 0.000 0.248 25 E C 0.074 176.633 176.600 -0.067 0.000 0.899 25 E CA -1.307 55.067 56.400 -0.043 0.000 0.764 25 E CB 1.294 30.974 29.700 -0.034 0.000 1.227 25 E HN -0.687 7.551 8.360 -0.035 0.101 0.421 26 S N 5.558 121.214 115.700 -0.073 0.000 2.380 26 S HA -0.478 3.919 4.470 -0.122 0.000 0.229 26 S C 1.198 175.731 174.600 -0.112 0.000 1.043 26 S CA 3.701 61.841 58.200 -0.100 0.000 1.038 26 S CB -0.412 62.738 63.200 -0.084 0.000 0.872 26 S HN 0.778 9.051 8.310 -0.061 0.000 0.456 27 C N 0.663 119.917 119.300 -0.077 0.000 2.398 27 C HA -0.212 4.210 4.460 -0.063 0.000 0.276 27 C C 2.454 177.395 174.990 -0.081 0.000 1.222 27 C CA 4.236 63.214 59.018 -0.066 0.000 1.746 27 C CB -1.132 26.583 27.740 -0.042 0.000 2.039 27 C HN 0.290 8.478 8.230 -0.063 0.005 0.470 28 E N 0.635 120.789 120.200 -0.076 0.000 2.038 28 E HA -0.280 4.039 4.350 -0.051 0.000 0.195 28 E C 2.250 178.776 176.600 -0.123 0.000 1.000 28 E CA 2.830 59.187 56.400 -0.072 0.000 0.803 28 E CB -0.542 29.129 29.700 -0.048 0.000 0.750 28 E HN -0.569 7.670 8.360 -0.066 0.081 0.448 29 V N -0.095 119.703 119.914 -0.194 0.000 2.317 29 V HA -0.571 3.357 4.120 -0.320 0.000 0.251 29 V C 1.892 177.671 176.094 -0.524 0.000 1.065 29 V CA 4.712 66.790 62.300 -0.371 0.000 1.049 29 V CB -0.722 30.834 31.823 -0.445 0.000 0.651 29 V HN -0.554 7.538 8.190 -0.163 0.000 0.450 30 E N -1.241 118.733 120.200 -0.377 0.000 2.085 30 E HA -0.395 3.694 4.350 -0.434 0.000 0.194 30 E C 2.057 178.558 176.600 -0.166 0.000 0.994 30 E CA 3.306 59.541 56.400 -0.276 0.000 0.801 30 E CB -0.280 29.378 29.700 -0.072 0.000 0.743 30 E HN -0.406 7.784 8.360 -0.273 0.005 0.453 31 R N -0.791 119.647 120.500 -0.103 0.000 2.066 31 R HA -0.236 4.081 4.340 -0.037 0.000 0.232 31 R C 2.437 178.734 176.300 -0.007 0.000 1.131 31 R CA 2.865 58.939 56.100 -0.044 0.000 0.955 31 R CB -0.247 30.038 30.300 -0.026 0.000 0.851 31 R HN -0.530 7.566 8.270 -0.111 0.107 0.432 32 L N -0.911 120.321 121.223 0.016 0.000 1.971 32 L HA -0.472 3.941 4.340 0.122 0.000 0.215 32 L C 2.282 179.303 176.870 0.253 0.000 1.072 32 L CA 3.395 58.319 54.840 0.141 0.000 0.758 32 L CB -0.620 41.536 42.059 0.162 0.000 0.889 32 L HN 0.126 8.332 8.230 -0.041 0.000 0.433 33 F N -2.020 117.854 119.950 -0.128 0.000 2.045 33 F HA -0.563 3.993 4.527 0.049 0.000 0.297 33 F C 2.548 178.226 175.800 -0.203 0.000 1.114 33 F CA 2.917 60.822 58.000 -0.158 0.000 1.207 33 F CB -1.181 37.589 39.000 -0.383 0.000 0.964 33 F HN -0.176 8.339 8.300 0.357 0.000 0.486 34 K N -3.121 117.247 120.400 -0.053 0.000 2.211 34 K HA -0.427 3.791 4.320 -0.170 0.000 0.203 34 K C 2.225 178.798 176.600 -0.045 0.000 1.050 34 K CA 3.162 59.381 56.287 -0.113 0.000 0.945 34 K CB -0.395 32.034 32.500 -0.118 0.000 0.732 34 K HN -0.756 7.461 8.250 -0.054 0.000 0.451 35 A N -0.142 122.679 122.820 0.002 0.000 1.832 35 A HA -0.220 4.097 4.320 -0.006 0.000 0.214 35 A C 1.497 179.080 177.584 -0.002 0.000 1.200 35 A CA 2.796 54.838 52.037 0.009 0.000 0.610 35 A CB -0.729 18.292 19.000 0.035 0.000 0.842 35 A HN -0.123 7.901 8.150 0.027 0.143 0.444 36 T N -1.199 113.368 114.554 0.022 0.000 2.848 36 T HA -0.318 4.008 4.350 -0.040 0.000 0.269 36 T C 0.785 175.442 174.700 -0.071 0.000 1.081 36 T CA 2.233 64.314 62.100 -0.032 0.000 1.125 36 T CB 0.319 69.154 68.868 -0.055 0.000 0.848 36 T HN -0.121 8.069 8.240 0.085 0.101 0.503 37 S N 0.804 116.463 115.700 -0.069 0.000 2.505 37 S HA 0.196 4.604 4.470 -0.103 0.000 0.276 37 S C -0.296 174.265 174.600 -0.066 0.000 1.274 37 S CA -2.700 55.448 58.200 -0.086 0.000 1.053 37 S CB 0.929 64.068 63.200 -0.102 0.000 0.919 37 S HN -0.708 7.411 8.310 -0.051 0.161 0.490 38 P HA 0.112 4.503 4.420 -0.047 0.000 0.234 38 P C -0.329 176.946 177.300 -0.042 0.000 1.167 38 P CA 0.878 63.947 63.100 -0.053 0.000 0.763 38 P CB 0.279 31.945 31.700 -0.057 0.000 0.835 39 R N -2.849 117.625 120.500 -0.044 0.000 2.629 39 R HA 0.178 4.503 4.340 -0.025 0.000 0.386 39 R C 0.086 176.369 176.300 -0.029 0.000 1.071 39 R CA -0.673 55.408 56.100 -0.031 0.000 1.104 39 R CB -0.037 30.246 30.300 -0.028 0.000 1.370 39 R HN -0.675 7.477 8.270 -0.054 0.086 0.574 40 G N 1.707 110.486 108.800 -0.036 0.000 2.379 40 G HA2 -0.426 3.740 3.960 -0.040 0.000 0.297 40 G HA3 -0.426 3.521 3.960 -0.021 0.000 0.297 40 G C -1.739 173.136 174.900 -0.042 0.000 1.004 40 G CA 1.004 46.084 45.100 -0.035 0.000 0.921 40 G HN -0.214 7.904 8.290 -0.040 0.148 0.511 41 E N -1.860 118.301 120.200 -0.065 0.000 2.349 41 E HA 0.362 4.656 4.350 -0.094 0.000 0.290 41 E C -3.088 173.435 176.600 -0.129 0.000 0.901 41 E CA -3.391 52.965 56.400 -0.072 0.000 0.800 41 E CB 1.535 31.235 29.700 -0.000 0.000 1.303 41 E HN -0.689 7.609 8.360 -0.070 0.020 0.397 42 P HA 0.045 4.305 4.420 -0.266 0.000 0.272 42 P C -1.006 176.207 177.300 -0.145 0.000 1.230 42 P CA -0.340 62.542 63.100 -0.363 0.000 0.788 42 P CB 0.784 31.967 31.700 -0.861 0.000 0.949 43 Q N -0.627 119.137 119.800 -0.061 0.000 2.235 43 Q HA 0.011 4.421 4.340 0.117 0.000 0.250 43 Q C -0.076 176.097 176.000 0.288 0.000 0.909 43 Q CA -0.403 55.458 55.803 0.097 0.000 0.910 43 Q CB 1.400 30.149 28.738 0.019 0.000 1.223 43 Q HN 0.067 8.261 8.270 -0.126 0.000 0.432 44 D N 2.023 122.621 120.400 0.330 0.000 2.531 44 D HA -0.497 4.436 4.640 0.488 0.000 0.239 44 D C 0.713 177.191 176.300 0.297 0.000 1.144 44 D CA 2.272 56.478 54.000 0.344 0.000 0.869 44 D CB 0.161 41.082 40.800 0.202 0.000 1.160 44 D HN -0.202 8.527 8.370 0.256 -0.205 0.484 45 G N 5.160 114.141 108.800 0.301 0.000 2.218 45 G HA2 -0.374 3.671 3.960 0.141 0.000 0.216 45 G HA3 -0.374 3.679 3.960 0.156 0.000 0.216 45 G C -0.060 175.042 174.900 0.337 0.000 0.994 45 G CA -0.482 44.754 45.100 0.225 0.000 0.637 45 G HN -0.128 8.377 8.290 0.359 0.000 0.505 46 L N 4.390 125.826 121.223 0.355 0.000 2.700 46 L HA -0.014 4.596 4.340 0.036 -0.248 0.272 46 L C -1.234 175.827 176.870 0.318 0.000 1.176 46 L CA 1.052 55.994 54.840 0.169 0.000 0.961 46 L CB -0.972 41.058 42.059 -0.048 0.000 1.249 46 L HN -0.442 7.967 8.230 0.416 0.071 0.487 47 Y N 3.280 123.645 120.300 0.109 0.000 2.598 47 Y HA 0.971 5.862 4.550 0.317 -0.151 0.340 47 Y C -1.818 174.169 175.900 0.145 0.000 1.038 47 Y CA -3.198 55.002 58.100 0.166 0.000 1.100 47 Y CB 3.422 41.911 38.460 0.048 0.000 1.281 47 Y HN 0.188 8.327 8.280 -0.235 0.000 0.488 48 C N -4.262 115.209 119.300 0.286 0.000 3.272 48 C HA 0.302 4.762 4.460 -0.001 0.000 0.363 48 C C -2.243 172.773 174.990 0.043 0.000 1.514 48 C CA -2.419 56.678 59.018 0.133 0.000 1.185 48 C CB 3.660 31.532 27.740 0.220 0.000 1.716 48 C HN 0.303 8.757 8.230 0.373 0.000 0.440 49 I N 0.609 121.118 120.570 -0.101 0.000 2.503 49 I HA 0.261 4.361 4.170 -0.117 0.000 0.282 49 I C -1.826 174.223 176.117 -0.114 0.000 1.059 49 I CA -0.422 60.760 61.300 -0.197 0.000 1.081 49 I CB 1.862 39.552 38.000 -0.517 0.000 1.210 49 I HN 0.679 8.731 8.210 -0.081 0.109 0.450 50 R N 5.925 126.390 120.500 -0.059 0.000 2.810 50 R HA 0.646 5.146 4.340 0.005 -0.157 0.245 50 R C -1.445 174.841 176.300 -0.023 0.000 1.168 50 R CA -2.969 53.115 56.100 -0.026 0.000 1.096 50 R CB 2.707 32.982 30.300 -0.042 0.000 1.259 50 R HN -0.369 7.866 8.270 -0.059 0.000 0.518 51 N N -1.571 117.125 118.700 -0.007 0.000 2.482 51 N HA 0.448 5.358 4.740 -0.010 -0.175 0.279 51 N C -0.615 174.880 175.510 -0.025 0.000 1.182 51 N CA -0.169 52.877 53.050 -0.007 0.000 0.969 51 N CB 2.509 41.004 38.487 0.013 0.000 1.201 51 N HN -0.184 8.197 8.380 0.001 0.000 0.523 52 S N -0.448 115.235 115.700 -0.028 0.000 2.638 52 S HA 0.382 4.830 4.470 -0.037 0.000 0.302 52 S C 0.801 175.388 174.600 -0.021 0.000 1.096 52 S CA -2.474 55.704 58.200 -0.036 0.000 0.953 52 S CB 1.907 65.072 63.200 -0.059 0.000 1.107 52 S HN -0.341 7.956 8.310 -0.023 0.000 0.503 53 S N 2.404 118.092 115.700 -0.019 0.000 2.393 53 S HA -0.300 4.166 4.470 -0.007 0.000 0.234 53 S C 0.355 174.953 174.600 -0.003 0.000 1.064 53 S CA 1.811 60.006 58.200 -0.009 0.000 1.088 53 S CB -0.084 63.111 63.200 -0.008 0.000 0.939 53 S HN 0.419 8.714 8.310 -0.025 0.000 0.448 54 T N 3.855 118.406 114.554 -0.005 0.000 2.854 54 T HA -0.197 4.160 4.350 0.012 0.000 0.336 54 T C -0.325 174.381 174.700 0.010 0.000 1.095 54 T CA 1.511 63.614 62.100 0.005 0.000 1.118 54 T CB 0.690 69.559 68.868 0.003 0.000 1.025 54 T HN -0.224 8.003 8.240 -0.013 0.005 0.549 55 K N 2.482 122.893 120.400 0.019 0.000 2.312 55 K HA -0.138 4.194 4.320 0.019 0.000 0.287 55 K C 0.527 177.144 176.600 0.028 0.000 1.062 55 K CA 0.438 56.739 56.287 0.023 0.000 0.934 55 K CB 0.040 32.555 32.500 0.025 0.000 1.027 55 K HN -0.011 8.252 8.250 0.022 0.000 0.478 56 S N 3.752 119.470 115.700 0.029 0.000 3.749 56 S HA -0.286 4.207 4.470 0.038 0.000 0.348 56 S C -1.038 173.584 174.600 0.036 0.000 1.045 56 S CA 0.768 58.990 58.200 0.038 0.000 1.051 56 S CB -0.756 62.472 63.200 0.047 0.000 0.898 56 S HN 0.344 8.669 8.310 0.025 0.000 0.472 57 G N -1.652 107.158 108.800 0.016 0.000 2.454 57 G HA2 0.237 4.197 3.960 0.001 0.000 0.329 57 G HA3 0.237 4.182 3.960 -0.024 0.000 0.329 57 G C -2.065 172.821 174.900 -0.024 0.000 1.177 57 G CA -0.635 44.460 45.100 -0.008 0.000 0.951 57 G HN -0.637 7.661 8.290 0.013 0.000 0.485 58 K N -0.829 119.535 120.400 -0.059 0.000 2.443 58 K HA 0.823 5.277 4.320 -0.049 -0.163 0.251 58 K C -1.562 174.967 176.600 -0.119 0.000 0.972 58 K CA -1.954 54.289 56.287 -0.073 0.000 0.833 58 K CB 4.507 36.963 32.500 -0.074 0.000 1.317 58 K HN 0.230 8.432 8.250 -0.080 0.000 0.441 59 V N 0.338 120.192 119.914 -0.099 0.000 2.610 59 V HA 0.201 4.355 4.120 -0.118 -0.104 0.298 59 V C -1.977 174.092 176.094 -0.041 0.000 1.067 59 V CA -0.438 61.809 62.300 -0.090 0.000 0.894 59 V CB 2.684 34.455 31.823 -0.088 0.000 1.015 59 V HN 0.505 8.646 8.190 -0.082 0.000 0.432 60 L N 9.515 130.736 121.223 -0.004 0.000 2.500 60 L HA 0.141 4.631 4.340 -0.007 -0.154 0.272 60 L C -2.024 174.924 176.870 0.131 0.000 1.149 60 L CA 0.066 54.926 54.840 0.033 0.000 0.897 60 L CB 0.371 42.430 42.059 -0.001 0.000 1.178 60 L HN 0.767 8.936 8.230 -0.008 0.056 0.473 61 V N 8.463 128.443 119.914 0.111 0.000 2.378 61 V HA 0.224 4.581 4.120 0.191 -0.122 0.288 61 V C -1.234 174.992 176.094 0.220 0.000 1.016 61 V CA -1.096 61.286 62.300 0.137 0.000 0.840 61 V CB 0.908 32.737 31.823 0.010 0.000 0.994 61 V HN -0.040 8.202 8.190 0.086 0.000 0.431 62 V N 5.810 125.862 119.914 0.230 0.000 2.732 62 V HA 0.251 4.722 4.120 0.402 -0.110 0.310 62 V C -1.525 174.759 176.094 0.317 0.000 1.053 62 V CA -1.794 60.669 62.300 0.272 0.000 0.957 62 V CB 2.771 34.637 31.823 0.071 0.000 1.018 62 V HN 0.349 8.695 8.190 0.260 0.000 0.452 63 W N 5.462 126.905 121.300 0.239 0.000 2.316 63 W HA 0.248 5.082 4.660 0.107 -0.110 0.308 63 W C -1.475 175.106 176.519 0.103 0.000 1.106 63 W CA -1.471 55.992 57.345 0.196 0.000 1.262 63 W CB 1.619 31.307 29.460 0.380 0.000 1.233 63 W HN 0.796 9.229 8.180 0.588 0.099 0.447 64 D N 10.094 130.144 120.400 -0.582 0.000 2.558 64 D HA 0.127 4.580 4.640 -0.311 0.000 0.221 64 D C -0.296 175.548 176.300 -0.760 0.000 1.143 64 D CA -1.636 52.062 54.000 -0.504 0.000 1.010 64 D CB -0.637 40.005 40.800 -0.262 0.000 1.068 64 D HN 0.610 8.536 8.370 -0.577 0.097 0.511 65 E N 5.541 125.354 120.200 -0.645 0.000 2.187 65 E HA -0.330 3.833 4.350 -0.312 0.000 0.199 65 E C 0.919 177.442 176.600 -0.127 0.000 1.004 65 E CA 2.898 59.155 56.400 -0.238 0.000 0.813 65 E CB -0.041 29.794 29.700 0.226 0.000 0.736 65 E HN -0.251 7.836 8.360 -0.389 0.040 0.468 66 T N -3.623 110.872 114.554 -0.098 0.000 2.803 66 T HA -0.233 4.116 4.350 -0.002 0.000 0.269 66 T C 1.693 176.354 174.700 -0.066 0.000 1.052 66 T CA 2.433 64.513 62.100 -0.033 0.000 1.136 66 T CB 0.232 69.115 68.868 0.025 0.000 0.864 66 T HN -0.196 7.956 8.240 -0.105 0.025 0.467 67 S N -0.313 115.303 115.700 -0.141 0.000 2.523 67 S HA 0.017 4.436 4.470 -0.086 0.000 0.217 67 S C -0.368 174.108 174.600 -0.207 0.000 0.996 67 S CA 0.037 58.153 58.200 -0.139 0.000 0.921 67 S CB 1.056 64.185 63.200 -0.118 0.000 0.829 67 S HN -0.199 7.847 8.310 -0.207 0.140 0.495 68 N N 0.542 119.024 118.700 -0.364 0.000 2.783 68 N HA -0.369 4.077 4.740 -0.490 0.000 0.247 68 N C -2.120 173.054 175.510 -0.560 0.000 1.089 68 N CA 1.570 54.389 53.050 -0.386 0.000 0.690 68 N CB -1.249 37.233 38.487 -0.009 0.000 0.991 68 N HN 0.247 8.163 8.380 -0.418 0.214 0.552 69 K N -8.859 111.004 120.400 -0.896 0.000 2.466 69 K HA 0.436 4.785 4.320 -0.251 -0.179 0.277 69 K C -2.424 173.880 176.600 -0.493 0.000 1.039 69 K CA -2.054 53.936 56.287 -0.496 0.000 0.904 69 K CB 3.597 35.965 32.500 -0.221 0.000 1.506 69 K HN -0.647 6.986 8.250 -1.029 0.000 0.441 70 V N -3.807 116.029 119.914 -0.130 0.000 2.667 70 V HA 0.828 5.101 4.120 -0.003 -0.154 0.308 70 V C -0.348 175.719 176.094 -0.045 0.000 1.048 70 V CA -3.040 59.239 62.300 -0.035 0.000 0.928 70 V CB 2.008 33.811 31.823 -0.033 0.000 1.004 70 V HN 0.156 8.300 8.190 -0.078 0.000 0.444 71 R N 2.780 123.288 120.500 0.014 0.000 2.843 71 R HA 0.416 4.727 4.340 -0.048 0.000 0.232 71 R C -1.412 174.888 176.300 -0.000 0.000 1.305 71 R CA -2.380 53.728 56.100 0.014 0.000 1.096 71 R CB 2.630 33.021 30.300 0.151 0.000 1.455 71 R HN 0.677 8.985 8.270 0.062 0.000 0.520 72 N N -1.638 116.969 118.700 -0.155 0.000 2.371 72 N HA 0.122 4.858 4.740 -0.007 0.000 0.291 72 N C -1.271 174.027 175.510 -0.354 0.000 1.053 72 N CA 0.045 53.009 53.050 -0.143 0.000 0.870 72 N CB 2.671 41.073 38.487 -0.142 0.000 1.503 72 N HN 0.126 8.311 8.380 -0.326 0.000 0.485 73 Y N 1.247 121.508 120.300 -0.065 0.000 2.594 73 Y HA 0.159 4.688 4.550 -0.035 0.000 0.338 73 Y C -1.032 174.803 175.900 -0.110 0.000 1.019 73 Y CA -1.221 56.841 58.100 -0.062 0.000 1.306 73 Y CB 1.955 40.375 38.460 -0.068 0.000 1.094 73 Y HN 0.665 8.952 8.280 0.148 0.081 0.534 74 R N 4.029 124.477 120.500 -0.087 0.000 2.583 74 R HA -0.233 3.946 4.340 -0.268 0.000 0.274 74 R C -1.137 174.938 176.300 -0.375 0.000 0.998 74 R CA 1.104 57.010 56.100 -0.322 0.000 1.081 74 R CB 0.331 30.281 30.300 -0.584 0.000 0.940 74 R HN 0.439 8.654 8.270 -0.092 0.000 0.413 75 I N 5.792 126.141 120.570 -0.368 0.000 2.377 75 I HA 0.078 4.176 4.170 -0.121 0.000 0.282 75 I C -0.920 175.014 176.117 -0.305 0.000 1.091 75 I CA -0.849 60.312 61.300 -0.232 0.000 1.207 75 I CB -0.803 37.119 38.000 -0.130 0.000 1.429 75 I HN -0.213 7.794 8.210 -0.338 0.000 0.491 76 F N 6.318 126.070 119.950 -0.330 0.000 2.472 76 F HA -0.087 4.312 4.527 -0.213 0.000 0.312 76 F C -0.422 175.218 175.800 -0.267 0.000 1.256 76 F CA 0.434 58.142 58.000 -0.488 0.000 1.275 76 F CB 1.172 39.429 39.000 -1.238 0.000 1.228 76 F HN -0.291 7.755 8.300 -0.423 0.000 0.567 77 E N -0.210 120.092 120.200 0.169 0.000 2.325 77 E HA 0.104 4.593 4.350 0.232 0.000 0.248 77 E C -1.909 174.872 176.600 0.303 0.000 0.912 77 E CA -0.898 55.644 56.400 0.236 0.000 0.782 77 E CB 1.172 30.996 29.700 0.206 0.000 1.264 77 E HN 0.276 8.787 8.360 0.252 0.000 0.417 78 K N 6.357 126.986 120.400 0.381 0.000 2.422 78 K HA 0.276 4.707 4.320 0.184 0.000 0.251 78 K C -0.655 175.995 176.600 0.083 0.000 0.933 78 K CA -0.820 55.614 56.287 0.247 0.000 0.798 78 K CB 2.492 35.125 32.500 0.222 0.000 1.238 78 K HN -0.374 8.133 8.250 0.429 0.000 0.428 79 D N 4.600 125.012 120.400 0.021 0.000 2.860 79 D HA -0.332 4.296 4.640 -0.021 0.000 0.229 79 D C -0.663 175.609 176.300 -0.047 0.000 1.169 79 D CA 1.053 55.039 54.000 -0.023 0.000 0.737 79 D CB -0.737 40.034 40.800 -0.048 0.000 1.080 79 D HN 0.824 9.213 8.370 0.031 0.000 0.424 80 S N -5.759 109.909 115.700 -0.054 0.000 3.635 80 S HA -0.362 4.023 4.470 -0.142 0.000 0.328 80 S C -1.421 173.033 174.600 -0.243 0.000 1.135 80 S CA 1.014 59.135 58.200 -0.132 0.000 0.942 80 S CB -0.549 62.594 63.200 -0.094 0.000 0.930 80 S HN 0.364 8.629 8.310 -0.015 0.036 0.512 81 K N -0.955 119.324 120.400 -0.201 0.000 2.637 81 K HA 0.346 4.559 4.320 -0.369 -0.115 0.248 81 K C -0.571 176.010 176.600 -0.032 0.000 0.971 81 K CA -1.598 54.568 56.287 -0.201 0.000 0.858 81 K CB 1.990 34.444 32.500 -0.077 0.000 1.170 81 K HN -0.258 7.805 8.250 -0.083 0.138 0.443 82 F N 4.352 124.431 119.950 0.216 0.000 2.590 82 F HA 0.037 4.874 4.527 0.147 -0.222 0.389 82 F C 0.442 176.445 175.800 0.337 0.000 1.049 82 F CA 0.220 58.346 58.000 0.210 0.000 1.199 82 F CB -0.605 38.489 39.000 0.157 0.000 1.058 82 F HN -0.057 7.790 8.300 -0.756 0.000 0.556 83 Y N -0.958 119.596 120.300 0.424 0.000 2.545 83 Y HA 0.459 5.262 4.550 0.421 0.000 0.348 83 Y C -2.239 173.944 175.900 0.472 0.000 1.002 83 Y CA -1.729 56.598 58.100 0.378 0.000 1.039 83 Y CB 2.760 41.345 38.460 0.208 0.000 1.271 83 Y HN -0.286 8.074 8.280 0.133 0.000 0.467 84 L N -1.034 120.547 121.223 0.597 0.000 2.653 84 L HA 0.512 5.286 4.340 0.496 -0.137 0.230 84 L C 0.745 177.959 176.870 0.575 0.000 1.055 84 L CA -0.011 55.151 54.840 0.536 0.000 0.880 84 L CB 1.403 43.738 42.059 0.460 0.000 1.195 84 L HN 0.481 9.092 8.230 0.635 0.000 0.492 85 E N -3.567 116.940 120.200 0.512 0.000 2.290 85 E HA -0.011 4.519 4.350 0.300 0.000 0.197 85 E C 0.867 177.599 176.600 0.221 0.000 0.948 85 E CA 0.365 56.963 56.400 0.330 0.000 0.895 85 E CB 2.092 31.944 29.700 0.255 0.000 0.865 85 E HN -0.299 8.378 8.360 0.527 0.000 0.486 86 G N 0.893 109.816 108.800 0.206 0.000 1.920 86 G HA2 -0.342 2.904 3.960 -1.190 0.000 0.210 86 G HA3 -0.342 3.452 3.960 -0.276 0.000 0.210 86 G C -0.505 174.170 174.900 -0.376 0.000 1.302 86 G CA 0.209 45.086 45.100 -0.373 0.000 1.333 86 G HN -0.598 7.944 8.290 0.421 0.000 0.452 87 E N 3.141 123.202 120.200 -0.232 0.000 2.236 87 E HA -0.322 3.894 4.350 -0.223 0.000 0.205 87 E C -0.161 176.330 176.600 -0.180 0.000 1.028 87 E CA 1.744 58.031 56.400 -0.188 0.000 0.827 87 E CB -0.087 29.545 29.700 -0.113 0.000 0.735 87 E HN 0.358 8.610 8.360 -0.181 0.000 0.470 88 V N 0.246 120.083 119.914 -0.129 0.000 2.320 88 V HA 0.004 3.949 4.120 -0.291 0.000 0.265 88 V C -1.594 174.376 176.094 -0.207 0.000 1.048 88 V CA -0.267 61.915 62.300 -0.198 0.000 0.865 88 V CB -0.741 31.027 31.823 -0.093 0.000 1.043 88 V HN -0.458 7.653 8.190 -0.066 0.039 0.474 89 L N 5.432 126.422 121.223 -0.388 0.000 2.260 89 L HA 0.410 4.926 4.340 0.118 -0.105 0.265 89 L C -0.716 175.744 176.870 -0.685 0.000 1.015 89 L CA -1.349 53.358 54.840 -0.222 0.000 0.826 89 L CB 3.236 45.269 42.059 -0.044 0.000 1.373 89 L HN -0.382 7.584 8.230 -0.441 0.000 0.450 90 F N -1.809 118.152 119.950 0.018 0.000 2.730 90 F HA 0.206 4.697 4.527 -0.060 0.000 0.335 90 F C 0.527 176.308 175.800 -0.032 0.000 1.212 90 F CA -0.573 57.416 58.000 -0.018 0.000 1.016 90 F CB 2.787 41.783 39.000 -0.007 0.000 1.290 90 F HN -0.141 8.096 8.300 0.214 0.191 0.495 91 V N 2.873 122.823 119.914 0.059 0.000 2.311 91 V HA -0.402 3.800 4.120 -0.108 -0.146 0.259 91 V C -0.616 175.460 176.094 -0.029 0.000 1.086 91 V CA 2.894 65.177 62.300 -0.028 0.000 1.078 91 V CB 0.380 32.203 31.823 -0.001 0.000 0.668 91 V HN 0.434 8.642 8.190 0.030 0.000 0.452 92 S N -5.552 110.255 115.700 0.178 0.000 2.546 92 S HA 0.168 4.967 4.470 0.549 0.000 0.274 92 S C -0.704 174.167 174.600 0.451 0.000 1.121 92 S CA -0.875 57.551 58.200 0.377 0.000 0.887 92 S CB 2.852 66.198 63.200 0.243 0.000 1.094 92 S HN -0.743 7.680 8.310 0.214 0.016 0.474 93 V N 4.403 124.625 119.914 0.513 0.000 2.278 93 V HA -0.463 3.746 4.120 0.147 0.000 0.251 93 V C 1.607 177.709 176.094 0.013 0.000 1.062 93 V CA 4.813 67.198 62.300 0.140 0.000 1.038 93 V CB -0.433 31.354 31.823 -0.061 0.000 0.646 93 V HN 0.391 9.000 8.190 0.697 0.000 0.447 94 G N -2.437 106.397 108.800 0.056 0.000 2.599 94 G HA2 -0.352 3.587 3.960 -0.036 0.000 0.219 94 G HA3 -0.352 3.622 3.960 0.023 0.000 0.219 94 G C 1.636 176.476 174.900 -0.101 0.000 1.193 94 G CA 2.698 47.789 45.100 -0.014 0.000 0.778 94 G HN 0.300 8.666 8.290 0.128 0.000 0.589 95 S N 2.302 117.978 115.700 -0.040 0.000 2.353 95 S HA -0.366 4.066 4.470 -0.063 0.000 0.222 95 S C 1.792 176.186 174.600 -0.343 0.000 1.035 95 S CA 3.757 61.923 58.200 -0.057 0.000 1.025 95 S CB -0.215 63.064 63.200 0.132 0.000 0.902 95 S HN -0.721 7.615 8.310 0.043 0.000 0.440 96 M N 3.386 122.576 119.600 -0.684 0.000 2.088 96 M HA -0.538 1.516 4.480 -4.043 0.000 0.256 96 M C 1.701 177.364 176.300 -1.062 0.000 1.071 96 M CA 4.118 58.320 55.300 -1.830 0.000 1.097 96 M CB -0.000 31.876 32.600 -1.207 0.000 1.315 96 M HN -0.794 7.319 8.290 -0.294 0.000 0.406 97 V N -1.075 118.515 119.914 -0.540 0.000 2.252 97 V HA -0.698 3.282 4.120 -0.234 0.000 0.249 97 V C 1.753 177.536 176.094 -0.519 0.000 1.056 97 V CA 4.963 67.026 62.300 -0.395 0.000 1.022 97 V CB -0.466 31.155 31.823 -0.337 0.000 0.641 97 V HN 0.198 8.135 8.190 -0.421 0.000 0.445 98 E N -1.878 118.000 120.200 -0.537 0.000 2.160 98 E HA -0.395 3.416 4.350 -0.897 0.000 0.195 98 E C 2.302 178.736 176.600 -0.276 0.000 0.991 98 E CA 2.688 58.783 56.400 -0.508 0.000 0.810 98 E CB -0.426 29.101 29.700 -0.287 0.000 0.742 98 E HN -0.543 7.557 8.360 -0.433 0.000 0.466 99 H N 0.870 119.699 119.070 -0.403 0.000 2.357 99 H HA -0.288 4.147 4.556 -0.203 0.000 0.301 99 H C 2.195 177.402 175.328 -0.201 0.000 1.082 99 H CA 3.438 59.296 56.048 -0.317 0.000 1.342 99 H CB 0.298 29.857 29.762 -0.339 0.000 1.389 99 H HN -0.246 7.696 8.280 -0.362 0.120 0.511 100 Y N -1.933 118.316 120.300 -0.084 0.000 2.242 100 Y HA -0.230 4.492 4.550 -0.022 -0.185 0.291 100 Y C 1.731 177.620 175.900 -0.018 0.000 1.137 100 Y CA 2.131 60.203 58.100 -0.047 0.000 1.181 100 Y CB -0.970 37.445 38.460 -0.076 0.000 0.989 100 Y HN -0.353 7.717 8.280 -0.349 0.000 0.527 101 H N -3.144 115.911 119.070 -0.024 0.000 2.444 101 H HA -0.291 4.221 4.556 -0.073 0.000 0.294 101 H C 1.616 176.923 175.328 -0.034 0.000 1.125 101 H CA 2.302 58.314 56.048 -0.059 0.000 1.230 101 H CB 0.491 30.206 29.762 -0.078 0.000 1.361 101 H HN -0.145 8.214 8.280 0.132 0.000 0.508 102 T N -7.503 107.105 114.554 0.090 0.000 2.969 102 T HA 0.121 4.511 4.350 0.067 0.000 0.250 102 T C 0.070 174.879 174.700 0.182 0.000 1.021 102 T CA 0.248 62.399 62.100 0.086 0.000 1.003 102 T CB 2.040 70.939 68.868 0.053 0.000 1.040 102 T HN -0.685 7.539 8.240 0.039 0.039 0.492 103 H N 4.331 123.348 119.070 -0.088 0.000 2.700 103 H HA 0.173 4.717 4.556 -0.020 0.000 0.269 103 H C -0.869 174.514 175.328 0.091 0.000 1.222 103 H CA -1.876 54.147 56.048 -0.041 0.000 1.254 103 H CB 0.526 30.157 29.762 -0.219 0.000 1.413 103 H HN -0.526 7.681 8.280 0.075 0.118 0.507 104 V N 4.075 124.049 119.914 0.100 0.000 2.992 104 V HA -0.461 3.657 4.120 -0.003 0.000 0.294 104 V C -0.956 175.151 176.094 0.022 0.000 1.254 104 V CA 1.504 63.826 62.300 0.036 0.000 1.359 104 V CB 0.784 32.625 31.823 0.029 0.000 0.914 104 V HN 0.051 8.274 8.190 0.056 0.000 0.519 105 L N 7.316 128.447 121.223 -0.153 0.000 2.473 105 L HA 0.147 4.250 4.340 -0.394 0.000 0.268 105 L C -1.319 175.579 176.870 0.047 0.000 1.215 105 L CA -1.170 53.500 54.840 -0.283 0.000 0.823 105 L CB -1.406 40.243 42.059 -0.683 0.000 1.099 105 L HN 0.007 8.119 8.230 -0.196 0.000 0.483 106 P HA 0.031 4.554 4.420 0.172 0.000 0.272 106 P C -0.723 176.737 177.300 0.266 0.000 1.240 106 P CA -0.090 63.147 63.100 0.229 0.000 0.791 106 P CB 0.388 32.232 31.700 0.241 0.000 0.978 107 S N -4.101 111.691 115.700 0.154 0.000 3.586 107 S HA -0.294 4.206 4.470 0.050 0.000 0.309 107 S C -1.388 173.310 174.600 0.162 0.000 1.195 107 S CA 1.421 59.678 58.200 0.096 0.000 0.895 107 S CB -0.854 62.345 63.200 -0.002 0.000 0.983 107 S HN 0.495 8.880 8.310 0.124 0.000 0.563 108 H N -2.194 116.907 119.070 0.052 0.000 2.905 108 H HA 0.239 4.803 4.556 0.014 0.000 0.280 108 H C -1.229 174.109 175.328 0.015 0.000 1.445 108 H CA -0.598 55.469 56.048 0.032 0.000 1.165 108 H CB 2.147 31.941 29.762 0.053 0.000 1.857 108 H HN -0.523 7.833 8.280 0.181 0.032 0.567 109 Q N -1.106 118.724 119.800 0.050 0.000 2.606 109 Q HA 0.075 4.432 4.340 0.029 0.000 0.215 109 Q C -0.150 175.930 176.000 0.133 0.000 0.908 109 Q CA 0.315 56.147 55.803 0.049 0.000 0.908 109 Q CB 1.736 30.444 28.738 -0.051 0.000 1.120 109 Q HN 0.337 8.562 8.270 -0.073 0.000 0.628 110 S N -0.310 115.535 115.700 0.242 0.000 2.327 110 S HA 0.155 4.674 4.470 0.082 0.000 0.203 110 S C -0.862 173.797 174.600 0.099 0.000 1.326 110 S CA -0.554 57.726 58.200 0.134 0.000 1.248 110 S CB 1.322 64.569 63.200 0.078 0.000 1.199 110 S HN -0.402 8.143 8.310 0.391 0.000 0.422 111 L N 4.038 125.274 121.223 0.021 0.000 2.335 111 L HA 0.331 4.539 4.340 -0.219 0.000 0.268 111 L C -2.641 174.114 176.870 -0.192 0.000 1.037 111 L CA -0.398 54.287 54.840 -0.259 0.000 0.895 111 L CB 0.310 41.872 42.059 -0.828 0.000 1.266 111 L HN 0.076 8.370 8.230 0.107 0.000 0.439 112 L N 4.371 125.515 121.223 -0.132 0.000 2.331 112 L HA 0.266 4.523 4.340 -0.138 0.000 0.268 112 L C -1.082 175.699 176.870 -0.148 0.000 1.015 112 L CA -1.521 53.244 54.840 -0.125 0.000 0.807 112 L CB 2.364 44.372 42.059 -0.084 0.000 1.293 112 L HN -0.318 7.850 8.230 -0.102 0.000 0.451 113 L N -1.976 119.147 121.223 -0.166 0.000 2.261 113 L HA 0.183 4.442 4.340 -0.135 0.000 0.289 113 L C 0.423 177.155 176.870 -0.232 0.000 1.059 113 L CA -0.187 54.520 54.840 -0.221 0.000 0.816 113 L CB -0.852 40.913 42.059 -0.490 0.000 1.191 113 L HN 0.370 8.538 8.230 -0.102 0.000 0.431 114 R N 3.468 123.882 120.500 -0.143 0.000 2.056 114 R HA 0.012 4.030 4.340 -0.537 0.000 0.215 114 R C -0.835 175.166 176.300 -0.499 0.000 1.205 114 R CA 1.439 57.266 56.100 -0.455 0.000 1.020 114 R CB 1.213 31.201 30.300 -0.520 0.000 0.911 114 R HN 0.149 8.427 8.270 0.014 0.000 0.451 115 H N -4.083 115.114 119.070 0.211 0.000 2.679 115 H HA 0.430 5.059 4.556 0.122 0.000 0.360 115 H C -2.600 172.603 175.328 -0.209 0.000 1.105 115 H CA -3.064 53.039 56.048 0.093 0.000 1.196 115 H CB 1.812 31.583 29.762 0.015 0.000 1.636 115 H HN -0.253 8.075 8.280 0.080 0.000 0.531 116 P HA -0.033 2.693 4.420 -2.983 -0.095 0.275 116 P C -1.014 175.929 177.300 -0.595 0.000 1.270 116 P CA -0.437 61.892 63.100 -1.285 0.000 0.791 116 P CB 1.149 32.409 31.700 -0.732 0.000 1.089 117 Y N 0.332 120.239 120.300 -0.655 0.000 2.335 117 Y HA -0.011 4.135 4.550 -0.673 0.000 0.323 117 Y C 0.934 176.662 175.900 -0.287 0.000 1.224 117 Y CA 0.757 58.529 58.100 -0.546 0.000 1.241 117 Y CB 1.914 40.055 38.460 -0.532 0.000 1.235 117 Y HN -0.161 7.816 8.280 -0.504 0.000 0.492 118 G N 6.369 114.451 108.800 -1.196 0.000 2.779 118 G HA2 -0.529 2.854 3.960 -0.962 0.000 0.230 118 G HA3 -0.529 2.883 3.960 -0.914 0.000 0.230 118 G C -0.688 173.971 174.900 -0.402 0.000 1.243 118 G CA 0.992 45.538 45.100 -0.923 0.000 0.769 118 G HN 0.231 7.866 8.290 -1.092 0.000 0.516 119 Y N 3.377 123.456 120.300 -0.370 0.000 2.652 119 Y HA -0.127 4.312 4.550 -0.186 0.000 0.344 119 Y C -0.570 175.210 175.900 -0.200 0.000 1.254 119 Y CA 1.084 59.050 58.100 -0.223 0.000 1.480 119 Y CB 0.731 39.093 38.460 -0.164 0.000 1.345 119 Y HN -0.397 7.669 8.280 -0.174 0.109 0.617 120 T N 3.499 117.664 114.554 -0.648 0.000 2.908 120 T HA 0.225 4.441 4.350 -0.224 0.000 0.290 120 T C -1.130 173.371 174.700 -0.332 0.000 1.034 120 T CA -1.546 60.323 62.100 -0.386 0.000 1.010 120 T CB 0.990 69.656 68.868 -0.338 0.000 1.068 120 T HN 0.089 7.516 8.240 -1.355 0.000 0.481 121 S N 3.990 119.610 115.700 -0.133 0.000 2.566 121 S HA 0.181 4.662 4.470 0.017 0.000 0.298 121 S C -0.391 174.170 174.600 -0.065 0.000 1.083 121 S CA -0.524 57.655 58.200 -0.035 0.000 0.978 121 S CB 2.053 65.256 63.200 0.005 0.000 1.073 121 S HN -0.019 8.204 8.310 -0.145 0.000 0.491 122 G N 1.057 109.840 108.800 -0.029 0.000 2.476 122 G HA2 0.355 4.284 3.960 -0.052 0.000 0.269 122 G HA3 0.355 4.303 3.960 -0.021 0.000 0.269 122 G C -0.678 174.206 174.900 -0.026 0.000 1.195 122 G CA -2.593 42.487 45.100 -0.033 0.000 0.843 122 G HN 0.257 8.551 8.290 0.006 0.000 0.545 123 P HA -0.015 4.389 4.420 -0.028 0.000 0.226 123 P C -0.419 176.875 177.300 -0.010 0.000 1.153 123 P CA 0.679 63.765 63.100 -0.023 0.000 0.777 123 P CB 0.472 32.157 31.700 -0.025 0.000 0.794 124 S N -1.176 114.521 115.700 -0.005 0.000 2.353 124 S HA -0.196 4.275 4.470 0.001 0.000 0.222 124 S C 1.150 175.756 174.600 0.010 0.000 1.035 124 S CA 2.488 60.689 58.200 0.002 0.000 1.025 124 S CB -0.180 63.023 63.200 0.005 0.000 0.902 124 S HN -0.046 8.202 8.310 -0.009 0.057 0.440 125 S N 0.325 116.035 115.700 0.016 0.000 2.353 125 S HA -0.176 4.311 4.470 0.028 0.000 0.222 125 S C 0.822 175.437 174.600 0.024 0.000 1.035 125 S CA 1.275 59.491 58.200 0.027 0.000 1.025 125 S CB 0.367 63.593 63.200 0.043 0.000 0.902 125 S HN -0.168 8.151 8.310 0.015 0.000 0.440 126 G N 0.000 108.810 108.800 0.016 0.000 5.446 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 126 G CA 0.000 45.108 45.100 0.014 0.000 0.502 126 G HN 0.000 8.295 8.290 0.009 0.000 0.925