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 1v49_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPSEKTFKQR RTFEQRVEDV RLIREQHPTK IPVIIERYKG EKQLPVLDKT DATA SEQUENCE KFLVPDHVNM SELIKIIRRR LQLNANQAFF LLVNGHSMVS VSTPISEVYE DATA SEQUENCE SEKDEDGFLY MVYASQETFG 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 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 P HA 0.263 4.710 4.420 -0.003 -0.029 0.211 2 P C -0.725 176.574 177.300 -0.002 0.000 1.191 2 P CA 0.071 63.169 63.100 -0.003 0.000 0.909 2 P CB 0.163 31.860 31.700 -0.006 0.000 0.770 3 S N -0.598 115.100 115.700 -0.003 0.000 3.524 3 S HA -0.198 4.270 4.470 -0.004 0.000 0.377 3 S C -0.725 173.876 174.600 0.003 0.000 0.949 3 S CA 0.839 59.039 58.200 0.000 0.000 1.264 3 S CB 0.051 63.255 63.200 0.005 0.000 0.918 3 S HN -0.118 8.188 8.310 -0.006 0.000 0.517 4 E N -2.512 117.687 120.200 -0.001 0.000 3.191 4 E HA 0.153 4.504 4.350 0.003 0.000 0.192 4 E C -1.079 175.519 176.600 -0.002 0.000 0.972 4 E CA -0.311 56.088 56.400 -0.001 0.000 1.266 4 E CB 0.477 30.175 29.700 -0.004 0.000 1.076 4 E HN -0.002 8.354 8.360 -0.006 0.000 0.462 5 K N 0.101 120.499 120.400 -0.003 0.000 2.340 5 K HA 0.444 4.876 4.320 0.000 -0.112 0.244 5 K C -0.746 175.858 176.600 0.007 0.000 0.973 5 K CA -1.306 54.979 56.287 -0.003 0.000 0.828 5 K CB 2.276 34.766 32.500 -0.018 0.000 1.226 5 K HN -0.479 7.768 8.250 -0.004 0.000 0.437 6 T N -3.998 110.570 114.554 0.024 0.000 2.884 6 T HA 0.259 4.843 4.350 0.065 -0.194 0.277 6 T C 1.167 175.915 174.700 0.080 0.000 0.976 6 T CA -2.216 59.923 62.100 0.065 0.000 0.956 6 T CB 2.101 71.019 68.868 0.084 0.000 1.113 6 T HN -0.176 8.078 8.240 0.023 0.000 0.554 7 F N 1.188 121.132 119.950 -0.010 0.000 2.186 7 F HA -0.298 4.215 4.527 -0.023 0.000 0.299 7 F C 1.813 177.651 175.800 0.063 0.000 1.090 7 F CA 4.065 62.058 58.000 -0.011 0.000 1.307 7 F CB 0.490 39.431 39.000 -0.098 0.000 1.019 7 F HN 0.391 8.945 8.300 0.266 -0.094 0.489 8 K N -1.572 119.022 120.400 0.323 0.000 2.097 8 K HA -0.279 4.239 4.320 0.330 0.000 0.205 8 K C 1.461 178.138 176.600 0.128 0.000 1.050 8 K CA 2.408 58.851 56.287 0.261 0.000 0.938 8 K CB -0.341 32.306 32.500 0.244 0.000 0.718 8 K HN -0.100 8.345 8.250 0.325 0.000 0.442 9 Q N -2.974 116.874 119.800 0.079 0.000 2.187 9 Q HA -0.186 4.176 4.340 0.035 0.000 0.199 9 Q C 1.637 177.631 176.000 -0.010 0.000 0.957 9 Q CA 2.258 58.079 55.803 0.031 0.000 0.857 9 Q CB 0.275 29.026 28.738 0.022 0.000 0.929 9 Q HN -0.730 7.597 8.270 0.095 0.000 0.453 10 R N -2.586 117.878 120.500 -0.060 0.000 2.052 10 R HA -0.064 4.221 4.340 -0.091 0.000 0.224 10 R C 0.988 177.198 176.300 -0.151 0.000 1.149 10 R CA 1.611 57.631 56.100 -0.132 0.000 0.962 10 R CB 0.885 31.047 30.300 -0.231 0.000 0.856 10 R HN -0.246 7.992 8.270 -0.053 0.000 0.433 11 R N -1.629 118.733 120.500 -0.231 0.000 2.459 11 R HA 0.099 4.362 4.340 -0.127 0.000 0.281 11 R C -0.200 176.131 176.300 0.052 0.000 1.050 11 R CA -0.397 55.621 56.100 -0.136 0.000 1.055 11 R CB 0.932 31.070 30.300 -0.270 0.000 1.045 11 R HN -0.087 7.884 8.270 -0.328 0.103 0.495 12 T N 3.502 118.105 114.554 0.081 0.000 2.849 12 T HA 0.112 4.547 4.350 0.142 0.000 0.284 12 T C 1.155 176.002 174.700 0.246 0.000 1.004 12 T CA 0.058 62.244 62.100 0.144 0.000 1.021 12 T CB 1.391 70.319 68.868 0.101 0.000 1.013 12 T HN 0.098 8.367 8.240 0.048 0.000 0.527 13 F N 5.234 125.238 119.950 0.090 0.000 2.095 13 F HA -0.341 4.270 4.527 0.140 0.000 0.298 13 F C 1.379 177.243 175.800 0.106 0.000 1.104 13 F CA 3.387 61.450 58.000 0.105 0.000 1.232 13 F CB -0.098 38.941 39.000 0.065 0.000 0.987 13 F HN 0.521 9.037 8.300 0.359 0.000 0.475 14 E N -1.996 118.222 120.200 0.031 0.000 2.058 14 E HA -0.366 3.854 4.350 -0.217 0.000 0.194 14 E C 2.358 178.938 176.600 -0.033 0.000 0.997 14 E CA 3.776 60.127 56.400 -0.081 0.000 0.801 14 E CB -0.951 28.755 29.700 0.010 0.000 0.746 14 E HN 0.384 8.853 8.360 0.182 0.000 0.450 15 Q N -1.647 118.181 119.800 0.046 0.000 2.084 15 Q HA -0.264 4.204 4.340 0.056 -0.095 0.202 15 Q C 2.799 178.882 176.000 0.139 0.000 0.978 15 Q CA 3.237 59.087 55.803 0.077 0.000 0.844 15 Q CB -0.670 28.117 28.738 0.081 0.000 0.898 15 Q HN 0.154 8.467 8.270 0.072 0.000 0.426 16 R N -0.905 119.713 120.500 0.197 0.000 2.075 16 R HA -0.226 4.391 4.340 0.461 0.000 0.232 16 R C 2.715 179.152 176.300 0.228 0.000 1.126 16 R CA 3.362 59.673 56.100 0.351 0.000 0.963 16 R CB 0.137 30.704 30.300 0.445 0.000 0.858 16 R HN -0.042 8.258 8.270 0.179 0.077 0.435 17 V N 0.181 120.064 119.914 -0.051 0.000 2.427 17 V HA -0.424 3.584 4.120 -0.187 0.000 0.248 17 V C 2.018 178.065 176.094 -0.079 0.000 1.051 17 V CA 3.825 66.020 62.300 -0.176 0.000 1.048 17 V CB 0.027 31.615 31.823 -0.391 0.000 0.666 17 V HN 0.312 8.413 8.190 -0.149 0.000 0.456 18 E N -0.430 119.755 120.200 -0.026 0.000 2.110 18 E HA -0.418 3.921 4.350 -0.019 0.000 0.193 18 E C 2.370 178.995 176.600 0.042 0.000 0.988 18 E CA 3.522 59.925 56.400 0.004 0.000 0.804 18 E CB -0.395 29.319 29.700 0.023 0.000 0.745 18 E HN 0.068 8.321 8.360 -0.024 0.092 0.458 19 D N -0.802 119.665 120.400 0.112 0.000 2.144 19 D HA -0.204 4.516 4.640 0.133 0.000 0.200 19 D C 2.444 178.806 176.300 0.103 0.000 0.978 19 D CA 3.590 57.691 54.000 0.168 0.000 0.833 19 D CB -0.026 40.971 40.800 0.328 0.000 0.961 19 D HN -0.657 7.696 8.370 0.144 0.104 0.470 20 V N -0.625 119.270 119.914 -0.031 0.000 2.490 20 V HA -0.488 3.468 4.120 -0.274 0.000 0.250 20 V C 1.834 177.874 176.094 -0.090 0.000 1.061 20 V CA 4.041 66.209 62.300 -0.220 0.000 1.064 20 V CB -0.898 30.681 31.823 -0.407 0.000 0.670 20 V HN -0.614 7.480 8.190 -0.014 0.088 0.461 21 R N -0.688 119.783 120.500 -0.050 0.000 2.073 21 R HA -0.272 4.047 4.340 -0.034 0.000 0.234 21 R C 2.620 178.922 176.300 0.003 0.000 1.134 21 R CA 2.827 58.912 56.100 -0.025 0.000 0.952 21 R CB -0.994 29.296 30.300 -0.018 0.000 0.850 21 R HN -0.631 7.489 8.270 -0.045 0.123 0.433 22 L N -0.985 120.252 121.223 0.024 0.000 2.109 22 L HA -0.213 4.148 4.340 0.035 0.000 0.207 22 L C 2.227 179.139 176.870 0.070 0.000 1.086 22 L CA 3.258 58.126 54.840 0.046 0.000 0.760 22 L CB -0.232 41.863 42.059 0.059 0.000 0.910 22 L HN -0.762 7.485 8.230 0.028 0.000 0.437 23 I N -0.038 120.574 120.570 0.071 0.000 2.226 23 I HA -0.582 3.680 4.170 0.153 0.000 0.245 23 I C 2.085 178.263 176.117 0.102 0.000 1.100 23 I CA 4.268 65.627 61.300 0.098 0.000 1.374 23 I CB -0.337 37.694 38.000 0.052 0.000 1.057 23 I HN -0.104 8.138 8.210 0.053 0.000 0.413 24 R N -1.468 119.058 120.500 0.043 0.000 2.119 24 R HA -0.064 4.502 4.340 0.063 -0.188 0.222 24 R C 2.950 179.270 176.300 0.035 0.000 1.088 24 R CA 0.676 56.800 56.100 0.041 0.000 0.984 24 R CB -0.843 29.463 30.300 0.009 0.000 0.884 24 R HN -0.057 8.220 8.270 0.012 0.000 0.447 25 E N -0.411 119.804 120.200 0.024 0.000 2.047 25 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 25 E C 2.331 178.924 176.600 -0.012 0.000 0.987 25 E CA 2.496 58.900 56.400 0.006 0.000 0.799 25 E CB -0.135 29.569 29.700 0.007 0.000 0.752 25 E HN -0.453 7.922 8.360 0.026 0.000 0.449 26 Q N -3.793 116.009 119.800 0.003 0.000 2.096 26 Q HA -0.118 4.147 4.340 -0.125 0.000 0.197 26 Q C 0.996 176.826 176.000 -0.285 0.000 0.964 26 Q CA 1.819 57.562 55.803 -0.099 0.000 0.838 26 Q CB 1.664 30.417 28.738 0.026 0.000 0.906 26 Q HN -0.404 7.895 8.270 0.049 0.000 0.444 27 H N -1.777 117.298 119.070 0.008 0.000 2.539 27 H HA 0.443 5.004 4.556 0.009 0.000 0.247 27 H C -1.156 174.177 175.328 0.008 0.000 1.363 27 H CA -2.297 53.756 56.048 0.009 0.000 1.371 27 H CB 0.487 30.256 29.762 0.010 0.000 1.438 27 H HN -0.052 8.228 8.280 0.191 0.115 0.523 28 P HA 0.057 4.584 4.420 0.049 -0.078 0.225 28 P C 0.018 177.355 177.300 0.061 0.000 1.156 28 P CA 1.369 64.497 63.100 0.047 0.000 0.787 28 P CB 0.535 32.245 31.700 0.016 0.000 0.802 29 T N -5.807 108.789 114.554 0.071 0.000 3.268 29 T HA 0.173 4.564 4.350 0.067 0.000 0.258 29 T C -1.113 173.641 174.700 0.089 0.000 0.966 29 T CA -1.094 61.050 62.100 0.073 0.000 0.952 29 T CB -0.199 68.703 68.868 0.056 0.000 1.132 29 T HN -0.122 8.130 8.240 0.074 0.032 0.536 30 K N -0.232 120.221 120.400 0.089 0.000 2.439 30 K HA 0.375 4.806 4.320 0.049 -0.082 0.260 30 K C -2.455 174.138 176.600 -0.013 0.000 1.032 30 K CA -0.880 55.437 56.287 0.051 0.000 0.882 30 K CB 4.665 37.203 32.500 0.065 0.000 1.420 30 K HN -0.751 7.487 8.250 0.093 0.068 0.455 31 I N 0.338 120.851 120.570 -0.095 0.000 2.418 31 I HA 0.491 4.449 4.170 -0.354 0.000 0.287 31 I C -3.020 172.912 176.117 -0.308 0.000 1.008 31 I CA -3.228 57.890 61.300 -0.304 0.000 1.104 31 I CB 2.546 40.361 38.000 -0.307 0.000 1.264 31 I HN 1.023 9.069 8.210 -0.072 0.121 0.438 32 P HA 0.167 4.580 4.420 -0.012 0.000 0.277 32 P C -1.563 175.723 177.300 -0.023 0.000 1.240 32 P CA -0.955 62.112 63.100 -0.056 0.000 0.798 32 P CB 0.678 32.442 31.700 0.107 0.000 0.979 33 V N 0.951 120.886 119.914 0.035 0.000 2.841 33 V HA 0.439 4.679 4.120 0.070 -0.077 0.310 33 V C -1.424 174.439 176.094 -0.385 0.000 1.090 33 V CA -1.206 61.093 62.300 -0.002 0.000 0.930 33 V CB 4.430 36.358 31.823 0.175 0.000 1.014 33 V HN -0.028 8.159 8.190 -0.005 0.000 0.425 34 I N 5.474 125.775 120.570 -0.447 0.000 2.521 34 I HA 0.511 4.171 4.170 -1.165 -0.189 0.277 34 I C -1.278 174.498 176.117 -0.568 0.000 1.054 34 I CA -1.934 58.819 61.300 -0.911 0.000 1.117 34 I CB 0.229 37.393 38.000 -1.393 0.000 1.217 34 I HN 0.415 8.387 8.210 -0.190 0.123 0.469 35 I N 7.724 128.148 120.570 -0.243 0.000 2.441 35 I HA 0.683 4.995 4.170 -0.040 -0.166 0.295 35 I C -1.244 174.922 176.117 0.082 0.000 0.994 35 I CA -1.254 60.092 61.300 0.076 0.000 1.144 35 I CB 3.021 41.283 38.000 0.437 0.000 1.314 35 I HN 0.371 8.322 8.210 -0.430 0.000 0.445 36 E N 3.900 124.063 120.200 -0.061 0.000 2.447 36 E HA 0.394 4.792 4.350 0.080 0.000 0.258 36 E C -2.193 173.993 176.600 -0.690 0.000 0.916 36 E CA -2.170 54.154 56.400 -0.126 0.000 0.846 36 E CB 4.770 34.417 29.700 -0.088 0.000 1.517 36 E HN 0.459 8.748 8.360 -0.117 0.000 0.418 37 R N -1.390 118.777 120.500 -0.556 0.000 2.490 37 R HA -0.059 3.284 4.340 -1.661 0.000 0.280 37 R C -0.943 175.159 176.300 -0.330 0.000 1.077 37 R CA 0.077 55.744 56.100 -0.722 0.000 1.065 37 R CB 0.486 30.678 30.300 -0.181 0.000 1.003 37 R HN 0.234 8.378 8.270 -0.211 0.000 0.470 38 Y N 5.193 125.244 120.300 -0.415 0.000 2.359 38 Y HA -0.099 4.327 4.550 -0.206 0.000 0.330 38 Y C -0.736 175.079 175.900 -0.142 0.000 1.143 38 Y CA -0.716 57.249 58.100 -0.224 0.000 1.318 38 Y CB 1.284 39.634 38.460 -0.184 0.000 1.234 38 Y HN -0.338 7.790 8.280 -0.253 0.000 0.522 39 K N 6.243 126.346 120.400 -0.496 0.000 2.057 39 K HA -0.277 3.880 4.320 -0.272 0.000 0.206 39 K C 1.050 177.250 176.600 -0.666 0.000 1.050 39 K CA 2.316 58.325 56.287 -0.463 0.000 0.935 39 K CB -0.279 32.035 32.500 -0.310 0.000 0.715 39 K HN 0.291 8.387 8.250 -0.258 0.000 0.439 40 G N -3.310 104.688 108.800 -1.335 0.000 2.408 40 G HA2 -0.197 3.487 3.960 -0.460 0.000 0.217 40 G HA3 -0.197 3.223 3.960 -0.899 0.000 0.217 40 G C -0.510 174.118 174.900 -0.454 0.000 1.150 40 G CA 0.616 45.221 45.100 -0.824 0.000 0.776 40 G HN -0.385 6.444 8.290 -2.434 0.000 0.542 41 E N 0.241 120.194 120.200 -0.411 0.000 2.173 41 E HA 0.021 4.325 4.350 -0.076 0.000 0.249 41 E C -1.040 175.527 176.600 -0.055 0.000 0.923 41 E CA -1.125 55.232 56.400 -0.072 0.000 0.754 41 E CB -0.572 29.210 29.700 0.137 0.000 1.177 41 E HN -0.126 7.756 8.360 -0.797 0.000 0.430 42 K N 6.685 127.043 120.400 -0.070 0.000 2.778 42 K HA 0.184 4.491 4.320 -0.022 0.000 0.238 42 K C -0.575 176.028 176.600 0.005 0.000 1.233 42 K CA -0.192 56.075 56.287 -0.034 0.000 1.195 42 K CB -1.327 31.137 32.500 -0.060 0.000 1.743 42 K HN 0.476 8.675 8.250 -0.086 0.000 0.418 43 Q N -0.897 118.924 119.800 0.035 0.000 2.389 43 Q HA -0.096 4.258 4.340 0.024 0.000 0.201 43 Q C 0.149 176.186 176.000 0.061 0.000 0.956 43 Q CA 0.780 56.607 55.803 0.040 0.000 0.871 43 Q CB 0.570 29.334 28.738 0.042 0.000 0.990 43 Q HN -0.069 8.180 8.270 0.053 0.053 0.554 44 L N 2.259 123.542 121.223 0.100 0.000 2.453 44 L HA 0.090 4.465 4.340 0.058 0.000 0.272 44 L C -1.251 175.692 176.870 0.121 0.000 1.182 44 L CA -1.448 53.453 54.840 0.101 0.000 0.858 44 L CB -0.620 41.516 42.059 0.128 0.000 1.120 44 L HN -0.208 8.097 8.230 0.125 0.000 0.474 45 P HA 0.017 4.479 4.420 0.069 0.000 0.293 45 P C -1.389 175.978 177.300 0.111 0.000 1.298 45 P CA -0.934 62.210 63.100 0.074 0.000 0.757 45 P CB 0.382 32.107 31.700 0.041 0.000 1.262 46 V N -0.540 119.430 119.914 0.094 0.000 2.540 46 V HA -0.233 3.991 4.120 0.173 0.000 0.297 46 V C 0.855 177.010 176.094 0.102 0.000 1.024 46 V CA 0.841 63.214 62.300 0.121 0.000 1.105 46 V CB -0.256 31.615 31.823 0.080 0.000 0.938 46 V HN 0.040 8.271 8.190 0.068 0.000 0.482 47 L N 6.942 128.251 121.223 0.143 0.000 2.474 47 L HA -0.113 4.196 4.340 -0.050 0.000 0.259 47 L C 0.284 177.191 176.870 0.063 0.000 1.232 47 L CA 0.499 55.361 54.840 0.038 0.000 0.821 47 L CB 0.908 42.992 42.059 0.043 0.000 1.108 47 L HN -0.122 8.266 8.230 0.263 0.000 0.495 48 D N -0.202 120.218 120.400 0.033 0.000 2.218 48 D HA -0.157 4.508 4.640 0.041 0.000 0.204 48 D C -0.098 176.260 176.300 0.096 0.000 0.976 48 D CA 2.237 56.267 54.000 0.050 0.000 0.853 48 D CB 0.580 41.394 40.800 0.024 0.000 0.939 48 D HN 0.347 8.710 8.370 -0.010 0.000 0.481 49 K N -3.604 116.896 120.400 0.167 0.000 2.509 49 K HA 0.097 4.500 4.320 0.138 0.000 0.266 49 K C -1.669 175.104 176.600 0.288 0.000 0.987 49 K CA -0.739 55.680 56.287 0.221 0.000 0.868 49 K CB 2.243 34.928 32.500 0.308 0.000 1.421 49 K HN -0.728 7.601 8.250 0.171 0.023 0.444 50 T N -0.570 113.990 114.554 0.011 0.000 2.987 50 T HA 0.110 4.605 4.350 0.007 -0.141 0.248 50 T C -1.355 172.681 174.700 -1.107 0.000 0.997 50 T CA 0.499 62.458 62.100 -0.236 0.000 1.013 50 T CB 2.087 70.948 68.868 -0.011 0.000 1.077 50 T HN -0.127 8.090 8.240 -0.037 0.000 0.483 51 K N 1.864 121.591 120.400 -1.123 0.000 2.323 51 K HA 0.604 4.160 4.320 -1.631 -0.215 0.259 51 K C -1.507 174.446 176.600 -1.077 0.000 0.947 51 K CA -1.293 54.185 56.287 -1.348 0.000 0.819 51 K CB 2.206 34.141 32.500 -0.942 0.000 1.109 51 K HN -0.755 7.131 8.250 -0.606 0.000 0.429 52 F N 3.039 122.885 119.950 -0.175 0.000 2.591 52 F HA 0.372 4.843 4.527 -0.093 0.000 0.309 52 F C -1.414 174.325 175.800 -0.100 0.000 1.098 52 F CA -1.999 55.935 58.000 -0.108 0.000 0.937 52 F CB 2.115 41.062 39.000 -0.088 0.000 1.250 52 F HN 0.503 8.113 8.300 -1.149 0.000 0.447 53 L N 0.454 121.712 121.223 0.060 0.000 2.439 53 L HA 0.210 4.626 4.340 -0.034 -0.097 0.259 53 L C -0.243 176.614 176.870 -0.021 0.000 1.129 53 L CA -0.329 54.490 54.840 -0.036 0.000 0.803 53 L CB 1.143 43.096 42.059 -0.176 0.000 1.161 53 L HN 0.105 8.365 8.230 0.049 0.000 0.462 54 V N 0.068 119.950 119.914 -0.053 0.000 2.932 54 V HA 0.415 4.522 4.120 -0.022 0.000 0.307 54 V C -2.817 173.259 176.094 -0.029 0.000 1.147 54 V CA -3.485 58.795 62.300 -0.032 0.000 0.951 54 V CB 4.129 35.940 31.823 -0.021 0.000 1.031 54 V HN 0.468 8.516 8.190 -0.084 0.092 0.426 55 P HA 0.163 4.609 4.420 0.042 0.000 0.271 55 P C -0.332 176.998 177.300 0.051 0.000 1.216 55 P CA -0.215 62.908 63.100 0.039 0.000 0.771 55 P CB 0.685 32.420 31.700 0.060 0.000 0.864 56 D N 1.934 122.376 120.400 0.070 0.000 2.264 56 D HA -0.331 4.342 4.640 0.055 0.000 0.208 56 D C 0.203 176.563 176.300 0.100 0.000 0.966 56 D CA 2.462 56.509 54.000 0.078 0.000 0.864 56 D CB 0.438 41.293 40.800 0.092 0.000 0.933 56 D HN -0.086 8.328 8.370 0.075 0.000 0.499 57 H N -2.969 116.115 119.070 0.023 0.000 2.555 57 H HA 0.015 4.585 4.556 0.023 0.000 0.283 57 H C -0.341 174.995 175.328 0.014 0.000 1.037 57 H CA 0.978 57.038 56.048 0.020 0.000 1.169 57 H CB -0.716 29.056 29.762 0.017 0.000 1.375 57 H HN -0.021 8.345 8.280 0.208 0.039 0.582 58 V N -1.423 118.497 119.914 0.009 0.000 3.193 58 V HA 0.002 4.108 4.120 -0.024 0.000 0.320 58 V C -1.917 174.152 176.094 -0.041 0.000 1.112 58 V CA -1.754 60.536 62.300 -0.016 0.000 1.026 58 V CB 3.860 35.693 31.823 0.017 0.000 1.128 58 V HN -0.709 7.409 8.190 0.039 0.095 0.452 59 N N -0.410 118.269 118.700 -0.034 0.000 2.619 59 N HA 0.374 5.266 4.740 -0.022 -0.165 0.294 59 N C 1.064 176.569 175.510 -0.008 0.000 1.279 59 N CA -1.342 51.693 53.050 -0.025 0.000 0.867 59 N CB 2.661 41.126 38.487 -0.036 0.000 1.329 59 N HN 0.227 8.589 8.380 -0.029 0.000 0.557 60 M N -0.178 119.423 119.600 0.002 0.000 2.144 60 M HA -0.467 4.027 4.480 0.022 0.000 0.260 60 M C 1.711 178.011 176.300 -0.000 0.000 1.067 60 M CA 5.282 60.589 55.300 0.013 0.000 1.095 60 M CB -0.175 32.438 32.600 0.021 0.000 1.365 60 M HN 0.365 8.657 8.290 0.003 0.000 0.406 61 S N -0.770 114.921 115.700 -0.015 0.000 2.359 61 S HA -0.420 4.028 4.470 -0.036 0.000 0.224 61 S C 1.984 176.557 174.600 -0.044 0.000 1.035 61 S CA 3.852 62.032 58.200 -0.034 0.000 1.018 61 S CB -0.903 62.275 63.200 -0.038 0.000 0.876 61 S HN -0.019 8.265 8.310 -0.014 0.017 0.448 62 E N 2.125 122.303 120.200 -0.036 0.000 2.110 62 E HA -0.263 4.057 4.350 -0.051 0.000 0.193 62 E C 1.921 178.496 176.600 -0.043 0.000 0.988 62 E CA 2.604 58.981 56.400 -0.040 0.000 0.804 62 E CB -0.313 29.372 29.700 -0.024 0.000 0.745 62 E HN -0.742 7.601 8.360 -0.029 0.000 0.458 63 L N 0.184 121.391 121.223 -0.027 0.000 2.046 63 L HA -0.324 3.989 4.340 -0.045 0.000 0.208 63 L C 1.433 178.288 176.870 -0.025 0.000 1.077 63 L CA 3.397 58.221 54.840 -0.028 0.000 0.747 63 L CB -0.155 41.905 42.059 0.002 0.000 0.896 63 L HN -0.641 7.503 8.230 -0.017 0.075 0.432 64 I N -1.336 119.237 120.570 0.005 0.000 2.315 64 I HA -0.651 3.639 4.170 0.201 0.000 0.248 64 I C 1.950 178.028 176.117 -0.065 0.000 1.117 64 I CA 4.253 65.595 61.300 0.070 0.000 1.404 64 I CB -0.402 37.629 38.000 0.052 0.000 1.071 64 I HN 0.157 8.366 8.210 -0.002 0.000 0.419 65 K N -0.411 119.915 120.400 -0.124 0.000 2.103 65 K HA -0.337 3.826 4.320 -0.261 0.000 0.207 65 K C 2.646 179.164 176.600 -0.136 0.000 1.048 65 K CA 3.723 59.907 56.287 -0.172 0.000 0.930 65 K CB -0.175 32.251 32.500 -0.123 0.000 0.716 65 K HN -0.135 7.989 8.250 -0.091 0.072 0.444 66 I N -0.372 120.136 120.570 -0.103 0.000 2.353 66 I HA -0.413 3.695 4.170 -0.103 0.000 0.248 66 I C 1.724 177.767 176.117 -0.124 0.000 1.119 66 I CA 3.888 65.120 61.300 -0.114 0.000 1.417 66 I CB 0.179 38.103 38.000 -0.127 0.000 1.078 66 I HN -0.249 7.807 8.210 -0.089 0.101 0.421 67 I N -0.351 120.171 120.570 -0.080 0.000 2.454 67 I HA -0.580 3.459 4.170 -0.219 0.000 0.254 67 I C 1.836 178.062 176.117 0.181 0.000 1.156 67 I CA 4.056 65.348 61.300 -0.014 0.000 1.433 67 I CB -0.772 37.294 38.000 0.109 0.000 1.082 67 I HN -0.449 7.648 8.210 -0.057 0.079 0.432 68 R N -1.232 119.335 120.500 0.112 0.000 2.066 68 R HA -0.409 4.094 4.340 0.272 0.000 0.232 68 R C 2.396 178.682 176.300 -0.023 0.000 1.131 68 R CA 3.791 59.878 56.100 -0.020 0.000 0.955 68 R CB -0.479 29.601 30.300 -0.367 0.000 0.851 68 R HN -0.482 7.644 8.270 -0.023 0.131 0.432 69 R N -2.573 117.887 120.500 -0.068 0.000 2.092 69 R HA -0.256 4.051 4.340 -0.055 0.000 0.231 69 R C 2.184 178.451 176.300 -0.056 0.000 1.119 69 R CA 2.710 58.774 56.100 -0.061 0.000 0.970 69 R CB -0.309 29.950 30.300 -0.069 0.000 0.864 69 R HN -0.960 7.256 8.270 -0.090 0.000 0.440 70 R N -2.721 117.732 120.500 -0.078 0.000 2.105 70 R HA -0.247 4.046 4.340 -0.077 0.000 0.239 70 R C 0.785 177.036 176.300 -0.082 0.000 1.135 70 R CA 2.548 58.588 56.100 -0.099 0.000 0.967 70 R CB 0.447 30.630 30.300 -0.195 0.000 0.861 70 R HN -0.245 7.902 8.270 -0.088 0.070 0.442 71 L N -3.149 118.033 121.223 -0.069 0.000 2.472 71 L HA 0.088 4.370 4.340 -0.096 0.000 0.256 71 L C 0.312 177.166 176.870 -0.027 0.000 1.111 71 L CA -0.913 53.887 54.840 -0.068 0.000 0.800 71 L CB 1.083 43.099 42.059 -0.072 0.000 1.286 71 L HN -0.453 7.656 8.230 -0.037 0.099 0.479 72 Q N 0.635 120.422 119.800 -0.022 0.000 2.824 72 Q HA 0.184 4.515 4.340 -0.015 0.000 0.371 72 Q C -1.092 174.909 176.000 0.001 0.000 1.071 72 Q CA -0.352 55.444 55.803 -0.012 0.000 1.064 72 Q CB -0.641 28.089 28.738 -0.014 0.000 1.332 72 Q HN 0.299 8.549 8.270 -0.034 0.000 0.445 73 L N -5.809 115.422 121.223 0.015 0.000 2.910 73 L HA 0.468 4.928 4.340 0.007 -0.116 0.271 73 L C -2.424 174.446 176.870 0.002 0.000 1.056 73 L CA -0.911 53.943 54.840 0.023 0.000 1.006 73 L CB 1.725 43.817 42.059 0.056 0.000 1.589 73 L HN -0.853 7.338 8.230 0.019 0.050 0.365 74 N N -2.738 115.955 118.700 -0.012 0.000 3.479 74 N HA 0.159 4.795 4.740 -0.174 0.000 0.336 74 N C -0.152 175.289 175.510 -0.114 0.000 1.623 74 N CA -0.471 52.518 53.050 -0.102 0.000 0.759 74 N CB 3.460 41.895 38.487 -0.087 0.000 2.016 74 N HN -0.737 7.790 8.380 0.013 -0.139 0.637 75 A N -0.609 122.104 122.820 -0.180 0.000 2.015 75 A HA -0.120 4.079 4.320 -0.202 0.000 0.219 75 A C 0.935 178.474 177.584 -0.076 0.000 1.163 75 A CA 2.782 54.720 52.037 -0.165 0.000 0.646 75 A CB -0.184 18.708 19.000 -0.181 0.000 0.806 75 A HN 0.519 8.555 8.150 -0.191 0.000 0.448 76 N N -3.639 115.032 118.700 -0.048 0.000 2.300 76 N HA -0.151 4.584 4.740 -0.009 0.000 0.179 76 N C 1.013 176.534 175.510 0.018 0.000 1.016 76 N CA 1.996 55.039 53.050 -0.013 0.000 0.876 76 N CB -0.124 38.354 38.487 -0.015 0.000 0.979 76 N HN -0.061 8.253 8.380 -0.061 0.030 0.432 77 Q N -1.103 118.711 119.800 0.024 0.000 1.864 77 Q HA -0.071 4.299 4.340 0.049 0.000 0.219 77 Q C -0.195 175.862 176.000 0.096 0.000 0.975 77 Q CA 1.753 57.589 55.803 0.055 0.000 0.862 77 Q CB 1.106 29.876 28.738 0.053 0.000 0.913 77 Q HN -0.675 7.600 8.270 0.007 0.000 0.431 78 A N -2.279 120.610 122.820 0.115 0.000 2.534 78 A HA 0.237 4.666 4.320 0.182 0.000 0.300 78 A C -1.968 175.665 177.584 0.081 0.000 1.054 78 A CA 0.359 52.495 52.037 0.165 0.000 0.858 78 A CB 1.504 20.650 19.000 0.244 0.000 1.333 78 A HN -0.506 7.716 8.150 0.120 0.000 0.391 79 F N 3.361 122.997 119.950 -0.522 0.000 2.941 79 F HA 0.217 4.620 4.527 -0.208 0.000 0.359 79 F C -2.218 173.072 175.800 -0.850 0.000 1.231 79 F CA 0.121 57.833 58.000 -0.480 0.000 1.089 79 F CB 2.591 41.365 39.000 -0.376 0.000 1.407 79 F HN 0.000 7.832 8.300 -0.780 0.000 0.538 80 F N 6.596 126.482 119.950 -0.106 0.000 2.539 80 F HA 0.340 4.875 4.527 0.013 0.000 0.318 80 F C -2.348 173.392 175.800 -0.099 0.000 1.135 80 F CA -1.047 56.922 58.000 -0.051 0.000 0.915 80 F CB 3.652 42.622 39.000 -0.050 0.000 1.176 80 F HN 0.201 8.419 8.300 -0.137 0.000 0.440 81 L N 0.939 122.204 121.223 0.070 0.000 2.354 81 L HA 0.811 5.294 4.340 0.004 -0.141 0.264 81 L C -1.918 174.939 176.870 -0.022 0.000 1.008 81 L CA -1.238 53.609 54.840 0.012 0.000 0.819 81 L CB 4.124 46.195 42.059 0.021 0.000 1.339 81 L HN 0.254 8.541 8.230 0.095 0.000 0.420 82 L N -6.062 115.111 121.223 -0.085 0.000 2.582 82 L HA 0.641 5.078 4.340 -0.044 -0.123 0.257 82 L C -2.071 174.753 176.870 -0.078 0.000 0.974 82 L CA -0.804 53.972 54.840 -0.106 0.000 0.851 82 L CB 3.144 45.057 42.059 -0.243 0.000 1.424 82 L HN 0.679 8.853 8.230 -0.093 0.000 0.412 83 V N -0.488 119.417 119.914 -0.015 0.000 2.617 83 V HA 0.116 4.268 4.120 0.053 0.000 0.298 83 V C 0.614 176.740 176.094 0.054 0.000 1.048 83 V CA -0.263 62.062 62.300 0.041 0.000 0.964 83 V CB 1.313 33.180 31.823 0.074 0.000 1.004 83 V HN 0.300 8.488 8.190 -0.003 0.000 0.466 84 N N 3.890 122.648 118.700 0.096 0.000 2.708 84 N HA -0.364 4.466 4.740 0.150 0.000 0.251 84 N C 0.124 175.718 175.510 0.139 0.000 1.123 84 N CA 1.349 54.480 53.050 0.135 0.000 0.739 84 N CB -0.715 37.856 38.487 0.139 0.000 1.113 84 N HN 0.961 9.413 8.380 0.119 0.000 0.561 85 G N -3.085 105.718 108.800 0.006 0.000 2.258 85 G HA2 -0.454 3.149 3.960 -0.595 0.000 0.274 85 G HA3 -0.454 3.631 3.960 0.208 0.000 0.274 85 G C -0.867 173.848 174.900 -0.308 0.000 1.021 85 G CA 1.118 46.138 45.100 -0.133 0.000 0.798 85 G HN 0.199 8.420 8.290 -0.034 0.048 0.507 86 H N -2.320 116.728 119.070 -0.037 0.000 3.083 86 H HA 0.325 4.915 4.556 0.057 0.000 0.217 86 H C -1.244 174.085 175.328 0.002 0.000 1.397 86 H CA -0.449 55.613 56.048 0.023 0.000 1.248 86 H CB 0.444 30.244 29.762 0.062 0.000 2.199 86 H HN -0.392 7.864 8.280 0.009 0.029 0.521 87 S N -0.662 115.048 115.700 0.018 0.000 2.688 87 S HA 0.325 4.837 4.470 0.069 0.000 0.275 87 S C -1.519 173.074 174.600 -0.011 0.000 1.175 87 S CA -0.841 57.376 58.200 0.028 0.000 0.818 87 S CB 1.504 64.718 63.200 0.024 0.000 1.157 87 S HN -0.281 7.964 8.310 -0.109 0.000 0.482 88 M N 0.828 120.440 119.600 0.019 0.000 2.686 88 M HA 0.275 4.757 4.480 0.004 0.000 0.262 88 M C -0.183 176.140 176.300 0.038 0.000 1.139 88 M CA -1.051 54.264 55.300 0.025 0.000 0.928 88 M CB 1.657 34.287 32.600 0.049 0.000 1.482 88 M HN 0.041 8.352 8.290 0.035 0.000 0.545 89 V N 1.764 121.722 119.914 0.072 0.000 2.184 89 V HA 0.123 4.419 4.120 0.063 -0.137 0.262 89 V C -0.878 175.250 176.094 0.058 0.000 1.209 89 V CA -0.777 61.569 62.300 0.078 0.000 1.070 89 V CB -0.702 31.198 31.823 0.129 0.000 1.244 89 V HN 0.092 8.335 8.190 0.089 0.000 0.477 90 S N 5.116 120.843 115.700 0.046 0.000 2.578 90 S HA 0.188 4.679 4.470 0.034 0.000 0.283 90 S C -0.756 173.861 174.600 0.030 0.000 1.195 90 S CA -0.487 57.735 58.200 0.036 0.000 1.050 90 S CB 1.089 64.310 63.200 0.036 0.000 1.012 90 S HN -0.177 8.160 8.310 0.045 0.000 0.511 91 V N 3.312 123.237 119.914 0.019 0.000 2.610 91 V HA 0.245 4.374 4.120 0.016 0.000 0.298 91 V C -1.607 174.489 176.094 0.002 0.000 1.067 91 V CA 0.256 62.562 62.300 0.010 0.000 0.894 91 V CB 0.914 32.737 31.823 -0.000 0.000 1.015 91 V HN 0.266 8.466 8.190 0.017 0.000 0.432 92 S N 4.924 120.626 115.700 0.002 0.000 1.633 92 S HA 0.024 4.488 4.470 -0.011 0.000 0.138 92 S C -0.641 173.956 174.600 -0.004 0.000 0.593 92 S CA 0.749 58.947 58.200 -0.004 0.000 1.685 92 S CB -0.030 63.170 63.200 -0.000 0.000 0.958 92 S HN 0.113 8.427 8.310 0.007 0.000 0.353 93 T N 7.077 121.634 114.554 0.006 0.000 2.884 93 T HA 0.239 4.591 4.350 0.004 0.000 0.298 93 T C -2.272 172.431 174.700 0.005 0.000 0.998 93 T CA -0.957 61.148 62.100 0.009 0.000 1.124 93 T CB -0.103 68.779 68.868 0.023 0.000 0.931 93 T HN -0.266 7.982 8.240 0.012 0.000 0.531 94 P HA 0.123 4.826 4.420 -0.030 -0.301 0.271 94 P C 0.451 177.764 177.300 0.021 0.000 1.226 94 P CA -0.696 62.395 63.100 -0.015 0.000 0.765 94 P CB 0.566 32.242 31.700 -0.039 0.000 0.835 95 I N 5.998 126.584 120.570 0.026 0.000 2.399 95 I HA -0.472 3.747 4.170 0.081 0.000 0.254 95 I C 1.008 177.187 176.117 0.102 0.000 1.146 95 I CA 2.211 63.548 61.300 0.062 0.000 1.412 95 I CB 0.091 38.111 38.000 0.033 0.000 1.076 95 I HN 0.317 8.431 8.210 0.006 0.099 0.432 96 S N 0.617 116.362 115.700 0.075 0.000 2.359 96 S HA -0.399 4.335 4.470 0.130 -0.186 0.223 96 S C 2.132 176.805 174.600 0.121 0.000 1.039 96 S CA 3.974 62.235 58.200 0.102 0.000 1.042 96 S CB -0.520 62.716 63.200 0.061 0.000 0.915 96 S HN -0.075 8.221 8.310 0.038 0.036 0.439 97 E N 1.631 121.879 120.200 0.080 0.000 2.250 97 E HA 0.038 4.663 4.350 0.060 -0.239 0.192 97 E C 2.684 179.331 176.600 0.079 0.000 0.986 97 E CA 1.903 58.343 56.400 0.065 0.000 0.849 97 E CB 0.301 30.024 29.700 0.038 0.000 0.797 97 E HN -0.736 7.658 8.360 0.058 0.000 0.482 98 V N 0.867 120.839 119.914 0.097 0.000 2.343 98 V HA -0.541 3.627 4.120 0.080 0.000 0.247 98 V C 1.632 177.829 176.094 0.172 0.000 1.051 98 V CA 4.342 66.707 62.300 0.109 0.000 1.036 98 V CB -0.159 31.725 31.823 0.101 0.000 0.654 98 V HN 0.019 8.262 8.190 0.089 0.000 0.451 99 Y N 0.031 120.360 120.300 0.049 0.000 2.070 99 Y HA -0.447 4.151 4.550 0.080 0.000 0.280 99 Y C 2.220 178.152 175.900 0.053 0.000 1.148 99 Y CA 2.230 60.367 58.100 0.063 0.000 1.125 99 Y CB -0.351 38.145 38.460 0.059 0.000 0.975 99 Y HN 0.059 8.404 8.280 0.290 0.108 0.492 100 E N -1.775 118.371 120.200 -0.091 0.000 2.171 100 E HA -0.422 3.713 4.350 -0.358 0.000 0.197 100 E C 2.302 178.834 176.600 -0.114 0.000 0.997 100 E CA 2.650 58.936 56.400 -0.190 0.000 0.810 100 E CB -0.445 29.216 29.700 -0.065 0.000 0.738 100 E HN -0.374 8.040 8.360 0.089 0.000 0.467 101 S N -2.850 112.831 115.700 -0.031 0.000 2.501 101 S HA -0.033 4.425 4.470 -0.020 0.000 0.220 101 S C 0.367 174.973 174.600 0.009 0.000 0.997 101 S CA 1.764 59.960 58.200 -0.007 0.000 0.919 101 S CB 0.451 63.663 63.200 0.020 0.000 0.778 101 S HN -0.495 7.706 8.310 0.009 0.114 0.523 102 E N -0.749 119.470 120.200 0.033 0.000 2.789 102 E HA 0.141 4.529 4.350 0.064 0.000 0.208 102 E C -0.838 175.823 176.600 0.101 0.000 0.988 102 E CA -1.032 55.418 56.400 0.083 0.000 1.092 102 E CB 0.823 30.605 29.700 0.137 0.000 1.066 102 E HN -0.404 7.815 8.360 0.036 0.163 0.465 103 K N -0.733 119.639 120.400 -0.045 0.000 2.244 103 K HA -0.164 4.235 4.320 -0.006 -0.083 0.242 103 K C -1.021 175.607 176.600 0.047 0.000 1.082 103 K CA 1.305 57.537 56.287 -0.092 0.000 0.841 103 K CB 0.719 33.017 32.500 -0.338 0.000 1.129 103 K HN -0.610 7.573 8.250 -0.112 0.000 0.516 104 D N -2.978 117.461 120.400 0.064 0.000 2.592 104 D HA 0.183 4.778 4.640 -0.074 0.000 0.263 104 D C 0.947 177.267 176.300 0.034 0.000 1.132 104 D CA -1.035 52.959 54.000 -0.011 0.000 0.996 104 D CB 1.879 42.635 40.800 -0.073 0.000 1.442 104 D HN -0.201 8.208 8.370 0.066 0.000 0.486 105 E N 0.866 121.084 120.200 0.031 0.000 2.130 105 E HA -0.284 4.148 4.350 0.137 0.000 0.196 105 E C -0.018 176.876 176.600 0.490 0.000 0.998 105 E CA 2.820 59.346 56.400 0.211 0.000 0.806 105 E CB 0.151 29.838 29.700 -0.023 0.000 0.738 105 E HN 0.396 8.699 8.360 -0.095 0.000 0.459 106 D N -6.494 114.184 120.400 0.462 0.000 2.349 106 D HA 0.058 4.603 4.640 -0.158 0.000 0.214 106 D C -0.331 175.957 176.300 -0.021 0.000 1.063 106 D CA -0.759 53.319 54.000 0.131 0.000 0.847 106 D CB 0.002 40.948 40.800 0.244 0.000 0.933 106 D HN -0.712 8.070 8.370 0.398 -0.172 0.513 107 G N -0.371 108.451 108.800 0.036 0.000 2.756 107 G HA2 -0.429 3.524 3.960 -0.010 0.000 0.272 107 G HA3 -0.429 3.437 3.960 -0.156 0.000 0.272 107 G C -1.860 172.986 174.900 -0.090 0.000 1.128 107 G CA 0.419 45.485 45.100 -0.057 0.000 1.145 107 G HN -0.320 7.845 8.290 0.118 0.196 0.545 108 F N -1.389 118.796 119.950 0.390 0.000 2.628 108 F HA 0.071 4.791 4.527 0.322 0.000 0.309 108 F C -1.471 174.675 175.800 0.577 0.000 1.108 108 F CA -1.784 56.478 58.000 0.436 0.000 0.971 108 F CB 3.952 43.193 39.000 0.401 0.000 1.279 108 F HN -0.700 7.938 8.300 0.411 -0.091 0.441 109 L N 4.361 125.985 121.223 0.667 0.000 2.448 109 L HA 0.182 5.036 4.340 0.594 -0.157 0.278 109 L C -1.257 175.817 176.870 0.340 0.000 1.201 109 L CA -0.616 54.522 54.840 0.498 0.000 1.036 109 L CB -0.487 41.739 42.059 0.279 0.000 1.325 109 L HN 0.186 8.702 8.230 0.476 0.000 0.441 110 Y N 6.777 127.185 120.300 0.180 0.000 2.465 110 Y HA 0.308 5.122 4.550 0.036 -0.242 0.331 110 Y C -0.179 175.770 175.900 0.082 0.000 1.102 110 Y CA 1.381 59.537 58.100 0.092 0.000 1.358 110 Y CB 0.414 38.932 38.460 0.097 0.000 1.213 110 Y HN -0.300 8.355 8.280 0.659 0.021 0.525 111 M N 2.053 121.703 119.600 0.083 0.000 2.813 111 M HA 0.297 4.829 4.480 0.086 0.000 0.270 111 M C -2.458 173.844 176.300 0.004 0.000 1.267 111 M CA -0.507 54.836 55.300 0.071 0.000 0.822 111 M CB 5.848 38.503 32.600 0.092 0.000 1.671 111 M HN 0.305 8.561 8.290 -0.057 0.000 0.468 112 V N -6.462 113.427 119.914 -0.042 0.000 3.114 112 V HA 1.101 5.282 4.120 -0.250 -0.210 0.308 112 V C -2.190 173.814 176.094 -0.151 0.000 1.168 112 V CA -2.942 59.258 62.300 -0.167 0.000 1.015 112 V CB 3.397 35.154 31.823 -0.110 0.000 1.050 112 V HN 0.594 8.760 8.190 -0.040 0.000 0.433 113 Y N -1.068 119.220 120.300 -0.021 0.000 2.650 113 Y HA 1.054 5.660 4.550 -0.112 -0.123 0.331 113 Y C -2.175 173.721 175.900 -0.006 0.000 1.082 113 Y CA -3.737 54.314 58.100 -0.082 0.000 1.171 113 Y CB 2.845 41.201 38.460 -0.173 0.000 1.326 113 Y HN 0.043 7.631 8.280 -1.153 0.000 0.513 114 A N -3.943 119.039 122.820 0.270 0.000 2.608 114 A HA 0.355 4.830 4.320 0.258 0.000 0.292 114 A C -1.720 176.015 177.584 0.251 0.000 1.066 114 A CA -0.346 51.833 52.037 0.236 0.000 0.676 114 A CB 2.552 21.650 19.000 0.163 0.000 1.277 114 A HN 0.578 8.848 8.150 0.200 0.000 0.413 115 S N -1.840 113.979 115.700 0.199 0.000 2.575 115 S HA 0.020 4.668 4.470 0.296 0.000 0.215 115 S C -0.408 174.342 174.600 0.249 0.000 0.966 115 S CA 0.657 59.006 58.200 0.248 0.000 0.911 115 S CB 0.118 63.396 63.200 0.130 0.000 0.780 115 S HN 0.315 8.713 8.310 0.146 0.000 0.514 116 Q N -2.448 117.303 119.800 -0.083 0.000 3.019 116 Q HA 0.087 3.997 4.340 -0.717 0.000 0.337 116 Q C -1.942 173.408 176.000 -1.084 0.000 0.900 116 Q CA -0.718 54.720 55.803 -0.608 0.000 0.800 116 Q CB 3.461 32.040 28.738 -0.264 0.000 1.437 116 Q HN -0.939 7.352 8.270 -0.031 -0.040 0.505 117 E N -2.244 117.431 120.200 -0.876 0.000 3.191 117 E HA 0.209 4.180 4.350 -0.632 0.000 0.192 117 E C -1.376 174.908 176.600 -0.527 0.000 0.972 117 E CA -0.451 55.529 56.400 -0.699 0.000 1.266 117 E CB 0.776 30.061 29.700 -0.692 0.000 1.076 117 E HN 0.250 8.219 8.360 -0.653 0.000 0.462 118 T N -0.119 114.190 114.554 -0.409 0.000 2.934 118 T HA 0.088 4.272 4.350 -0.278 0.000 0.283 118 T C -0.207 174.272 174.700 -0.369 0.000 1.005 118 T CA -0.203 61.715 62.100 -0.305 0.000 1.041 118 T CB 1.033 69.821 68.868 -0.134 0.000 1.042 118 T HN -0.798 7.227 8.240 -0.359 0.000 0.505 119 F N 0.440 120.381 119.950 -0.015 0.000 2.364 119 F HA 0.225 4.770 4.527 0.031 0.000 0.316 119 F C 1.330 177.124 175.800 -0.010 0.000 1.133 119 F CA 0.074 58.078 58.000 0.007 0.000 1.051 119 F CB 0.999 40.005 39.000 0.011 0.000 1.342 119 F HN -0.157 8.260 8.300 0.195 0.000 0.507 120 G N 0.000 108.922 108.800 0.203 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.975 3.960 0.024 0.000 0.244 120 G CA 0.000 45.144 45.100 0.073 0.000 0.502 120 G HN 0.000 8.461 8.290 0.286 0.000 0.925