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 2dcr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEVQ KPLHEQLWYH GAIPRAEVAE LLVHSGDFLV RESQGKQEYV DATA SEQUENCE LSVLWDGLPR HFIIQSLDNL YRLEGEGFPS IPLLIDHLLS TQQPLTKKSG DATA SEQUENCE VVLHRAVPSG PSSG 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 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N 1.999 117.693 115.700 -0.010 0.000 2.539 2 S HA 0.506 4.972 4.470 -0.006 0.000 0.235 2 S C -0.950 173.644 174.600 -0.010 0.000 1.326 2 S CA -0.230 57.965 58.200 -0.008 0.000 1.183 2 S CB 0.406 63.602 63.200 -0.006 0.000 1.073 2 S HN -0.090 8.213 8.310 -0.013 0.000 0.480 3 S N 2.849 118.544 115.700 -0.008 0.000 2.636 3 S HA 0.206 4.672 4.470 -0.007 0.000 0.268 3 S C -0.085 174.514 174.600 -0.002 0.000 1.159 3 S CA -0.514 57.681 58.200 -0.008 0.000 0.815 3 S CB 0.551 63.741 63.200 -0.016 0.000 1.130 3 S HN 0.136 8.443 8.310 -0.005 0.000 0.471 4 G N 0.149 108.950 108.800 0.002 0.000 2.651 4 G HA2 0.084 4.047 3.960 0.004 0.000 0.260 4 G HA3 0.084 4.049 3.960 0.008 0.000 0.260 4 G C -0.493 174.414 174.900 0.012 0.000 1.216 4 G CA -0.393 44.710 45.100 0.006 0.000 0.913 4 G HN -0.065 8.226 8.290 0.001 0.000 0.535 5 S N -0.400 115.310 115.700 0.015 0.000 2.707 5 S HA 0.134 4.618 4.470 0.023 0.000 0.276 5 S C 0.509 175.131 174.600 0.037 0.000 1.179 5 S CA -0.535 57.679 58.200 0.023 0.000 0.992 5 S CB 1.280 64.491 63.200 0.018 0.000 1.030 5 S HN 0.055 8.373 8.310 0.013 0.000 0.554 6 S N 0.592 116.322 115.700 0.050 0.000 2.626 6 S HA 0.097 4.626 4.470 0.097 0.000 0.257 6 S C 0.052 174.691 174.600 0.064 0.000 1.288 6 S CA 0.087 58.333 58.200 0.078 0.000 0.980 6 S CB 0.626 63.879 63.200 0.088 0.000 0.975 6 S HN -0.010 8.326 8.310 0.043 0.000 0.577 7 G N 0.528 109.379 108.800 0.086 0.000 2.399 7 G HA2 -0.182 3.806 3.960 0.047 0.000 0.256 7 G HA3 -0.182 3.800 3.960 0.037 0.000 0.256 7 G C -1.950 172.993 174.900 0.072 0.000 1.236 7 G CA 0.216 45.351 45.100 0.058 0.000 0.914 7 G HN -0.434 7.936 8.290 0.133 0.000 0.482 8 E N -2.041 118.176 120.200 0.028 0.000 3.673 8 E HA -0.255 4.076 4.350 -0.032 0.000 0.309 8 E C 1.053 177.659 176.600 0.011 0.000 0.819 8 E CA 0.893 57.288 56.400 -0.009 0.000 1.111 8 E CB -0.854 28.809 29.700 -0.062 0.000 1.561 8 E HN 0.211 8.579 8.360 0.014 0.000 0.450 9 V N -2.184 117.760 119.914 0.050 0.000 2.255 9 V HA -0.355 3.829 4.120 0.106 0.000 0.247 9 V C 0.615 176.730 176.094 0.035 0.000 1.051 9 V CA 3.217 65.556 62.300 0.065 0.000 1.018 9 V CB -0.480 31.380 31.823 0.062 0.000 0.641 9 V HN 0.116 8.267 8.190 0.052 0.070 0.445 10 Q N -5.162 114.651 119.800 0.023 0.000 2.451 10 Q HA 0.001 4.361 4.340 0.034 0.000 0.206 10 Q C 0.288 176.277 176.000 -0.019 0.000 0.947 10 Q CA -0.280 55.533 55.803 0.017 0.000 0.937 10 Q CB -0.359 28.394 28.738 0.026 0.000 1.025 10 Q HN -0.005 8.279 8.270 0.024 0.000 0.511 11 K N 1.068 121.437 120.400 -0.051 0.000 2.286 11 K HA -0.077 4.183 4.320 -0.100 0.000 0.256 11 K C -1.235 175.276 176.600 -0.148 0.000 0.999 11 K CA -1.002 55.219 56.287 -0.110 0.000 0.908 11 K CB -0.430 31.984 32.500 -0.145 0.000 0.981 11 K HN -0.730 7.301 8.250 -0.038 0.196 0.500 12 P HA 0.033 4.360 4.420 -0.155 0.000 0.271 12 P C 0.350 177.463 177.300 -0.312 0.000 1.233 12 P CA -0.507 62.421 63.100 -0.287 0.000 0.789 12 P CB 0.747 32.127 31.700 -0.533 0.000 0.951 13 L N -0.017 121.062 121.223 -0.240 0.000 2.131 13 L HA -0.264 3.855 4.340 -0.369 0.000 0.210 13 L C 1.108 177.809 176.870 -0.281 0.000 1.092 13 L CA 3.125 57.774 54.840 -0.318 0.000 0.759 13 L CB -0.298 41.566 42.059 -0.326 0.000 0.903 13 L HN 0.307 8.444 8.230 -0.154 0.000 0.435 14 H N -6.041 112.956 119.070 -0.122 0.000 2.556 14 H HA -0.032 4.595 4.556 0.118 0.000 0.268 14 H C 0.623 175.947 175.328 -0.008 0.000 0.996 14 H CA 0.645 56.697 56.048 0.007 0.000 1.157 14 H CB -1.182 28.600 29.762 0.033 0.000 1.355 14 H HN 0.049 8.228 8.280 -0.144 0.015 0.597 15 E N -2.330 117.720 120.200 -0.250 0.000 2.812 15 E HA 0.250 4.555 4.350 -0.076 0.000 0.211 15 E C -1.033 175.420 176.600 -0.245 0.000 0.986 15 E CA -1.430 54.854 56.400 -0.195 0.000 1.119 15 E CB 0.374 29.930 29.700 -0.240 0.000 1.046 15 E HN -0.652 7.308 8.360 -0.364 0.181 0.474 16 Q N -1.264 118.330 119.800 -0.344 0.000 2.544 16 Q HA -0.076 3.947 4.340 -0.528 0.000 0.194 16 Q C 0.308 176.053 176.000 -0.425 0.000 1.104 16 Q CA 0.295 55.747 55.803 -0.585 0.000 1.131 16 Q CB 0.857 28.858 28.738 -1.227 0.000 1.210 16 Q HN -0.723 7.323 8.270 -0.276 0.059 0.639 17 L N -5.865 115.050 121.223 -0.514 0.000 2.526 17 L HA 0.465 4.680 4.340 -0.209 0.000 0.210 17 L C 1.643 178.433 176.870 -0.132 0.000 1.048 17 L CA 1.502 56.188 54.840 -0.256 0.000 0.852 17 L CB 0.672 42.655 42.059 -0.126 0.000 1.128 17 L HN 0.190 7.902 8.230 -0.864 0.000 0.482 18 W N -3.286 118.071 121.300 0.095 0.000 2.937 18 W HA 0.087 5.112 4.660 0.202 -0.244 0.245 18 W C -0.370 176.332 176.519 0.305 0.000 1.306 18 W CA -0.498 56.963 57.345 0.193 0.000 1.470 18 W CB 0.041 29.631 29.460 0.216 0.000 1.132 18 W HN -0.640 7.135 8.180 -0.675 0.000 0.675 19 Y N 1.676 122.052 120.300 0.126 0.000 2.594 19 Y HA -0.046 4.839 4.550 0.365 -0.116 0.344 19 Y C -0.905 175.061 175.900 0.109 0.000 1.185 19 Y CA -2.223 55.950 58.100 0.121 0.000 1.565 19 Y CB -1.580 36.744 38.460 -0.227 0.000 1.415 19 Y HN -0.540 7.590 8.280 -0.125 0.075 0.488 20 H N 6.698 125.665 119.070 -0.171 0.000 2.333 20 H HA -0.241 4.193 4.556 -0.203 0.000 0.302 20 H C 0.655 175.725 175.328 -0.430 0.000 1.075 20 H CA 2.647 58.560 56.048 -0.225 0.000 1.348 20 H CB 1.498 31.228 29.762 -0.053 0.000 1.393 20 H HN -0.209 8.323 8.280 0.420 0.000 0.509 21 G N -4.184 104.400 108.800 -0.361 0.000 2.341 21 G HA2 -0.244 3.538 3.960 -0.296 0.000 0.196 21 G HA3 -0.244 3.566 3.960 -0.249 0.000 0.196 21 G C -2.447 172.494 174.900 0.069 0.000 1.231 21 G CA -0.822 44.131 45.100 -0.245 0.000 1.155 21 G HN -0.752 7.447 8.290 -0.152 0.000 0.529 22 A N 2.951 125.822 122.820 0.085 0.000 2.475 22 A HA 0.091 4.492 4.320 0.134 0.000 0.293 22 A C -0.254 177.370 177.584 0.067 0.000 1.252 22 A CA 0.221 52.316 52.037 0.097 0.000 0.920 22 A CB -0.789 18.257 19.000 0.078 0.000 1.125 22 A HN 0.192 8.371 8.150 0.048 0.000 0.528 23 I N 2.771 123.384 120.570 0.072 0.000 2.730 23 I HA 0.666 4.860 4.170 0.040 0.000 0.298 23 I C -2.380 173.756 176.117 0.032 0.000 1.089 23 I CA -4.264 57.064 61.300 0.047 0.000 1.041 23 I CB 2.690 40.716 38.000 0.043 0.000 1.235 23 I HN -0.407 7.860 8.210 0.095 0.000 0.423 24 P HA 0.396 4.817 4.420 0.001 0.000 0.274 24 P C 0.200 177.489 177.300 -0.019 0.000 1.256 24 P CA -0.521 62.578 63.100 -0.002 0.000 0.795 24 P CB 1.610 33.306 31.700 -0.008 0.000 1.038 25 R N -1.589 118.886 120.500 -0.042 0.000 2.148 25 R HA -0.332 3.974 4.340 -0.057 0.000 0.227 25 R C 1.551 177.815 176.300 -0.061 0.000 1.103 25 R CA 2.750 58.808 56.100 -0.071 0.000 0.983 25 R CB -0.917 29.298 30.300 -0.141 0.000 0.874 25 R HN 0.363 8.606 8.270 -0.044 0.000 0.451 26 A N -0.509 122.283 122.820 -0.047 0.000 1.929 26 A HA -0.052 4.242 4.320 -0.044 0.000 0.216 26 A C 2.040 179.604 177.584 -0.032 0.000 1.176 26 A CA 2.309 54.322 52.037 -0.039 0.000 0.628 26 A CB -1.079 17.903 19.000 -0.031 0.000 0.816 26 A HN 0.123 8.227 8.150 -0.042 0.021 0.444 27 E N -1.776 118.407 120.200 -0.028 0.000 2.153 27 E HA -0.270 4.069 4.350 -0.020 0.000 0.194 27 E C 2.233 178.806 176.600 -0.045 0.000 0.988 27 E CA 2.404 58.789 56.400 -0.026 0.000 0.811 27 E CB -0.574 29.118 29.700 -0.013 0.000 0.746 27 E HN 0.103 8.448 8.360 -0.025 0.000 0.466 28 V N -0.345 119.536 119.914 -0.055 0.000 2.222 28 V HA -0.563 3.490 4.120 -0.112 0.000 0.252 28 V C 1.518 177.580 176.094 -0.054 0.000 1.060 28 V CA 4.370 66.629 62.300 -0.068 0.000 1.027 28 V CB -0.449 31.349 31.823 -0.042 0.000 0.644 28 V HN -0.724 7.425 8.190 -0.046 0.014 0.448 29 A N -4.139 118.660 122.820 -0.036 0.000 2.121 29 A HA -0.243 4.062 4.320 -0.025 0.000 0.218 29 A C 0.732 178.294 177.584 -0.037 0.000 1.154 29 A CA 2.053 54.072 52.037 -0.030 0.000 0.679 29 A CB -0.656 18.332 19.000 -0.020 0.000 0.795 29 A HN -0.172 7.957 8.150 -0.034 0.000 0.458 30 E N -2.039 118.140 120.200 -0.035 0.000 2.152 30 E HA -0.151 4.181 4.350 -0.030 0.000 0.192 30 E C 1.308 177.887 176.600 -0.035 0.000 0.983 30 E CA 1.807 58.188 56.400 -0.030 0.000 0.818 30 E CB -0.079 29.609 29.700 -0.019 0.000 0.758 30 E HN -0.498 7.666 8.360 -0.036 0.175 0.467 31 L N -3.084 118.113 121.223 -0.043 0.000 2.168 31 L HA -0.069 4.269 4.340 -0.003 0.000 0.203 31 L C 0.607 177.441 176.870 -0.060 0.000 1.078 31 L CA 0.926 55.744 54.840 -0.036 0.000 0.780 31 L CB 0.852 42.863 42.059 -0.081 0.000 0.939 31 L HN -0.610 7.471 8.230 -0.054 0.116 0.451 32 L N -3.665 117.514 121.223 -0.074 0.000 2.349 32 L HA -0.175 4.222 4.340 -0.086 -0.108 0.275 32 L C -0.517 176.262 176.870 -0.152 0.000 1.115 32 L CA 0.573 55.362 54.840 -0.085 0.000 0.820 32 L CB 0.055 42.096 42.059 -0.029 0.000 1.135 32 L HN -0.382 7.808 8.230 -0.067 0.000 0.445 33 V N -1.561 118.160 119.914 -0.322 0.000 3.368 33 V HA 0.190 4.169 4.120 -0.235 0.000 0.255 33 V C -0.369 175.460 176.094 -0.442 0.000 1.466 33 V CA -0.124 61.910 62.300 -0.444 0.000 1.095 33 V CB 1.985 33.438 31.823 -0.616 0.000 0.899 33 V HN 0.505 8.865 8.190 -0.379 -0.398 0.440 34 H N 1.666 120.751 119.070 0.025 0.000 2.472 34 H HA 0.288 4.847 4.556 0.006 0.000 0.338 34 H C -0.534 174.833 175.328 0.065 0.000 1.133 34 H CA -1.812 54.249 56.048 0.022 0.000 1.216 34 H CB 1.443 31.210 29.762 0.010 0.000 1.497 34 H HN 0.047 8.429 8.280 -0.501 -0.403 0.500 35 S N 4.179 119.969 115.700 0.150 0.000 2.507 35 S HA -0.298 4.530 4.470 0.271 -0.196 0.299 35 S C 0.676 175.462 174.600 0.311 0.000 1.214 35 S CA 0.809 59.124 58.200 0.191 0.000 1.137 35 S CB -1.126 62.060 63.200 -0.024 0.000 1.009 35 S HN 0.524 8.898 8.310 0.108 0.000 0.512 36 G N 6.279 115.370 108.800 0.484 0.000 2.480 36 G HA2 -0.324 4.002 3.960 0.611 0.000 0.193 36 G HA3 -0.324 3.872 3.960 0.393 0.000 0.193 36 G C -0.642 174.456 174.900 0.329 0.000 1.004 36 G CA -0.182 45.205 45.100 0.478 0.000 0.696 36 G HN 0.812 9.390 8.290 0.479 0.000 0.478 37 D N 5.049 125.575 120.400 0.210 0.000 2.450 37 D HA 0.118 4.788 4.640 -0.073 -0.074 0.247 37 D C -1.156 175.189 176.300 0.075 0.000 1.162 37 D CA 1.675 55.707 54.000 0.053 0.000 0.879 37 D CB 0.001 40.826 40.800 0.041 0.000 1.163 37 D HN -0.167 8.234 8.370 0.228 0.106 0.472 38 F N -0.759 119.226 119.950 0.058 0.000 2.603 38 F HA 1.117 5.838 4.527 0.009 -0.189 0.317 38 F C -2.585 173.235 175.800 0.033 0.000 1.066 38 F CA -2.866 55.135 58.000 0.001 0.000 0.941 38 F CB 3.601 42.547 39.000 -0.090 0.000 1.291 38 F HN 0.298 8.149 8.300 -0.748 0.000 0.472 39 L N -5.540 115.832 121.223 0.248 0.000 2.409 39 L HA 0.762 5.478 4.340 0.460 -0.100 0.255 39 L C -2.333 174.710 176.870 0.289 0.000 1.027 39 L CA -1.101 53.906 54.840 0.278 0.000 0.834 39 L CB 3.910 45.938 42.059 -0.051 0.000 1.426 39 L HN 0.580 8.962 8.230 0.253 0.000 0.411 40 V N 0.115 120.274 119.914 0.407 0.000 2.459 40 V HA 0.821 5.258 4.120 0.211 -0.191 0.295 40 V C -1.292 175.010 176.094 0.345 0.000 1.029 40 V CA -1.256 61.240 62.300 0.328 0.000 0.874 40 V CB 2.328 34.356 31.823 0.343 0.000 0.985 40 V HN 0.666 9.219 8.190 0.604 0.000 0.438 41 R N 4.295 124.968 120.500 0.289 0.000 2.888 41 R HA 0.965 5.633 4.340 0.269 -0.167 0.266 41 R C -1.874 174.694 176.300 0.447 0.000 1.020 41 R CA -3.099 53.174 56.100 0.289 0.000 0.963 41 R CB 4.218 34.619 30.300 0.169 0.000 1.197 41 R HN 1.045 9.471 8.270 0.260 0.000 0.481 42 E N -0.178 120.273 120.200 0.417 0.000 2.222 42 E HA 0.381 5.122 4.350 0.446 -0.124 0.272 42 E C -0.732 175.979 176.600 0.184 0.000 0.982 42 E CA -1.897 54.721 56.400 0.364 0.000 0.842 42 E CB 3.098 32.991 29.700 0.320 0.000 1.144 42 E HN 0.103 8.541 8.360 0.307 0.107 0.397 43 S N 2.449 118.221 115.700 0.119 0.000 2.602 43 S HA -0.043 4.476 4.470 0.081 0.000 0.257 43 S C 0.646 175.278 174.600 0.054 0.000 1.250 43 S CA 0.309 58.554 58.200 0.075 0.000 0.986 43 S CB 0.650 63.882 63.200 0.054 0.000 1.040 43 S HN 0.063 8.432 8.310 0.097 0.000 0.562 44 Q N 1.952 121.773 119.800 0.036 0.000 2.945 44 Q HA -0.028 4.330 4.340 0.029 0.000 0.323 44 Q C -0.013 176.000 176.000 0.021 0.000 1.188 44 Q CA 0.629 56.447 55.803 0.026 0.000 0.929 44 Q CB -2.235 26.514 28.738 0.017 0.000 1.531 44 Q HN 0.383 8.673 8.270 0.033 0.000 0.444 45 G N -1.751 107.063 108.800 0.024 0.000 2.141 45 G HA2 -0.459 3.573 3.960 0.020 0.000 0.231 45 G HA3 -0.459 3.509 3.960 0.014 0.000 0.231 45 G C -0.842 174.060 174.900 0.004 0.000 0.984 45 G CA 0.123 45.232 45.100 0.016 0.000 0.660 45 G HN -0.149 8.232 8.290 0.033 -0.072 0.525 46 K N 0.289 120.689 120.400 -0.000 0.000 2.143 46 K HA 0.169 4.481 4.320 -0.013 0.000 0.272 46 K C 0.442 177.012 176.600 -0.050 0.000 1.001 46 K CA -2.441 53.838 56.287 -0.014 0.000 0.915 46 K CB 0.391 32.889 32.500 -0.003 0.000 1.047 46 K HN -0.459 7.749 8.250 0.009 0.047 0.458 47 Q N 1.795 121.552 119.800 -0.071 0.000 2.600 47 Q HA -0.020 4.217 4.340 -0.172 0.000 0.276 47 Q C -0.989 174.877 176.000 -0.222 0.000 1.006 47 Q CA -0.186 55.531 55.803 -0.144 0.000 0.942 47 Q CB -1.849 26.833 28.738 -0.093 0.000 1.383 47 Q HN 0.392 8.635 8.270 -0.046 0.000 0.414 48 E N -0.068 120.005 120.200 -0.212 0.000 2.265 48 E HA 0.247 4.528 4.350 -0.115 0.000 0.262 48 E C -2.179 174.391 176.600 -0.050 0.000 0.889 48 E CA -1.113 55.218 56.400 -0.115 0.000 0.789 48 E CB 2.474 32.167 29.700 -0.012 0.000 1.221 48 E HN 0.138 8.314 8.360 -0.155 0.092 0.414 49 Y N 2.791 123.162 120.300 0.119 0.000 2.326 49 Y HA 0.664 5.450 4.550 0.149 -0.147 0.324 49 Y C 0.097 176.070 175.900 0.121 0.000 1.291 49 Y CA -1.030 57.149 58.100 0.131 0.000 1.348 49 Y CB 1.578 40.111 38.460 0.122 0.000 1.294 49 Y HN 0.415 8.741 8.280 0.076 0.000 0.525 50 V N -0.904 119.202 119.914 0.319 0.000 2.760 50 V HA 0.347 4.790 4.120 0.201 -0.203 0.309 50 V C -2.010 174.195 176.094 0.185 0.000 1.077 50 V CA -1.129 61.300 62.300 0.216 0.000 0.910 50 V CB 4.264 36.196 31.823 0.181 0.000 1.008 50 V HN 0.983 9.402 8.190 0.382 0.000 0.424 51 L N 7.682 128.999 121.223 0.155 0.000 2.276 51 L HA 0.492 5.032 4.340 0.091 -0.145 0.286 51 L C -1.880 175.085 176.870 0.159 0.000 1.061 51 L CA -1.422 53.490 54.840 0.121 0.000 0.807 51 L CB 1.835 43.937 42.059 0.070 0.000 1.177 51 L HN 1.163 9.396 8.230 0.178 0.104 0.429 52 S N 8.102 123.885 115.700 0.139 0.000 2.756 52 S HA 0.700 5.424 4.470 0.090 -0.200 0.303 52 S C -1.945 172.733 174.600 0.130 0.000 1.135 52 S CA -0.799 57.466 58.200 0.108 0.000 1.066 52 S CB 1.224 64.464 63.200 0.067 0.000 1.008 52 S HN 0.867 9.263 8.310 0.143 0.000 0.482 53 V N 5.776 125.775 119.914 0.141 0.000 2.808 53 V HA 0.751 5.182 4.120 0.192 -0.196 0.308 53 V C -3.144 173.059 176.094 0.182 0.000 1.099 53 V CA -1.849 60.561 62.300 0.182 0.000 0.920 53 V CB 4.707 36.645 31.823 0.193 0.000 1.014 53 V HN 0.217 8.477 8.190 0.118 0.000 0.425 54 L N 7.621 128.968 121.223 0.206 0.000 2.257 54 L HA 0.372 4.958 4.340 0.182 -0.137 0.290 54 L C -2.473 174.641 176.870 0.407 0.000 1.044 54 L CA -0.650 54.322 54.840 0.220 0.000 0.810 54 L CB 1.868 44.007 42.059 0.132 0.000 1.193 54 L HN 0.245 8.595 8.230 0.199 0.000 0.425 55 W N 7.806 129.155 121.300 0.080 0.000 2.900 55 W HA 0.215 4.922 4.660 0.078 0.000 0.336 55 W C -1.405 175.148 176.519 0.056 0.000 1.064 55 W CA -0.790 56.605 57.345 0.083 0.000 1.237 55 W CB 3.094 32.627 29.460 0.121 0.000 1.391 55 W HN 0.618 8.908 8.180 0.359 0.106 0.468 56 D N 5.612 125.971 120.400 -0.068 0.000 2.708 56 D HA -0.352 4.191 4.640 -0.162 0.000 0.236 56 D C 0.192 176.492 176.300 -0.001 0.000 1.146 56 D CA 1.220 55.161 54.000 -0.099 0.000 0.662 56 D CB -1.193 39.537 40.800 -0.118 0.000 1.059 56 D HN 0.522 8.733 8.370 -0.265 0.000 0.428 57 G N -5.201 103.613 108.800 0.023 0.000 2.221 57 G HA2 -0.315 3.659 3.960 0.023 0.000 0.265 57 G HA3 -0.315 3.649 3.960 0.006 0.000 0.265 57 G C -1.661 173.266 174.900 0.045 0.000 1.041 57 G CA 0.112 45.227 45.100 0.025 0.000 0.807 57 G HN 0.040 8.335 8.290 0.027 0.012 0.502 58 L N -0.191 121.083 121.223 0.085 0.000 2.491 58 L HA 0.468 4.842 4.340 0.056 0.000 0.267 58 L C -2.437 174.499 176.870 0.111 0.000 0.971 58 L CA -2.648 52.244 54.840 0.086 0.000 0.857 58 L CB 2.304 44.418 42.059 0.091 0.000 1.226 58 L HN -0.553 7.629 8.230 0.124 0.122 0.408 59 P HA 0.112 4.761 4.420 0.096 -0.172 0.268 59 P C -0.479 176.855 177.300 0.056 0.000 1.485 59 P CA -0.627 62.514 63.100 0.069 0.000 1.102 59 P CB -1.233 30.487 31.700 0.032 0.000 1.501 60 R N 2.711 123.231 120.500 0.035 0.000 2.784 60 R HA -0.105 4.145 4.340 -0.150 0.000 0.266 60 R C -0.427 175.730 176.300 -0.239 0.000 1.044 60 R CA -0.425 55.566 56.100 -0.181 0.000 1.151 60 R CB 1.390 31.544 30.300 -0.243 0.000 1.037 60 R HN 0.397 8.730 8.270 0.105 0.000 0.478 61 H N -1.388 117.305 119.070 -0.628 0.000 3.013 61 H HA 0.680 5.257 4.556 -0.244 -0.167 0.326 61 H C -1.242 173.708 175.328 -0.630 0.000 0.973 61 H CA -1.604 54.191 56.048 -0.421 0.000 1.369 61 H CB 1.784 31.422 29.762 -0.206 0.000 1.598 61 H HN 0.003 7.708 8.280 -0.959 0.000 0.518 62 F N 4.239 124.166 119.950 -0.039 0.000 2.493 62 F HA 0.255 4.710 4.527 -0.121 0.000 0.329 62 F C -0.605 175.201 175.800 0.010 0.000 1.126 62 F CA -1.966 55.993 58.000 -0.069 0.000 0.937 62 F CB 2.659 41.605 39.000 -0.091 0.000 1.146 62 F HN 0.802 9.117 8.300 0.024 0.000 0.442 63 I N 2.825 123.500 120.570 0.175 0.000 2.775 63 I HA -0.175 4.200 4.170 0.166 -0.105 0.290 63 I C 0.228 176.443 176.117 0.164 0.000 1.203 63 I CA 0.027 61.422 61.300 0.158 0.000 1.433 63 I CB -0.275 37.798 38.000 0.123 0.000 1.354 63 I HN 0.342 8.640 8.210 0.148 0.000 0.579 64 I N 7.694 128.371 120.570 0.178 0.000 2.710 64 I HA -0.246 3.994 4.170 0.117 0.000 0.286 64 I C -0.128 176.105 176.117 0.192 0.000 1.181 64 I CA 0.581 61.985 61.300 0.174 0.000 1.430 64 I CB -0.610 37.522 38.000 0.219 0.000 1.367 64 I HN 0.290 8.492 8.210 0.205 0.131 0.577 65 Q N 6.444 126.352 119.800 0.179 0.000 2.523 65 Q HA -0.192 4.207 4.340 0.098 0.000 0.283 65 Q C -0.674 175.449 176.000 0.206 0.000 1.140 65 Q CA 1.096 56.996 55.803 0.162 0.000 0.981 65 Q CB 0.451 29.278 28.738 0.147 0.000 1.310 65 Q HN 0.067 8.420 8.270 0.138 0.000 0.483 66 S N -0.104 115.630 115.700 0.057 0.000 2.635 66 S HA 0.156 4.717 4.470 -0.219 -0.222 0.327 66 S C -1.381 173.181 174.600 -0.063 0.000 0.917 66 S CA -0.243 57.926 58.200 -0.052 0.000 0.827 66 S CB 0.763 63.977 63.200 0.023 0.000 1.065 66 S HN 0.002 8.331 8.310 0.032 0.000 0.474 67 L N 2.264 123.418 121.223 -0.116 0.000 2.641 67 L HA 0.555 4.862 4.340 -0.054 0.000 0.207 67 L C -0.025 176.793 176.870 -0.087 0.000 1.049 67 L CA 0.720 55.510 54.840 -0.083 0.000 0.866 67 L CB 0.923 42.934 42.059 -0.080 0.000 1.264 67 L HN 0.580 8.691 8.230 -0.198 0.000 0.483 68 D N -0.714 119.613 120.400 -0.122 0.000 2.797 68 D HA 0.012 4.608 4.640 -0.074 0.000 0.151 68 D C -0.724 175.504 176.300 -0.119 0.000 1.472 68 D CA 0.101 54.041 54.000 -0.100 0.000 1.553 68 D CB 1.823 42.567 40.800 -0.093 0.000 1.590 68 D HN -0.324 7.941 8.370 -0.174 0.000 0.217 69 N N -0.851 117.753 118.700 -0.159 0.000 2.381 69 N HA 0.045 4.688 4.740 -0.162 0.000 0.257 69 N C -2.369 172.968 175.510 -0.288 0.000 1.409 69 N CA 0.082 53.031 53.050 -0.170 0.000 0.836 69 N CB 0.743 39.179 38.487 -0.084 0.000 1.384 69 N HN 0.083 8.367 8.380 -0.160 0.000 0.490 70 L N -3.087 117.864 121.223 -0.454 0.000 2.170 70 L HA 0.699 4.931 4.340 -0.400 -0.131 0.247 70 L C -2.041 174.226 176.870 -1.005 0.000 1.078 70 L CA -1.410 53.124 54.840 -0.511 0.000 0.936 70 L CB 4.345 46.278 42.059 -0.209 0.000 1.528 70 L HN -0.799 7.194 8.230 -0.396 0.000 0.455 71 Y N -2.973 117.358 120.300 0.052 0.000 2.396 71 Y HA 0.204 4.773 4.550 0.032 0.000 0.332 71 Y C -2.402 173.522 175.900 0.040 0.000 1.034 71 Y CA -1.134 56.991 58.100 0.042 0.000 1.057 71 Y CB 3.625 42.112 38.460 0.045 0.000 1.220 71 Y HN -0.030 8.244 8.280 -0.010 0.000 0.440 72 R N 1.083 121.637 120.500 0.089 0.000 2.538 72 R HA 0.445 4.956 4.340 0.085 -0.120 0.292 72 R C -2.338 173.970 176.300 0.014 0.000 1.008 72 R CA -0.804 55.327 56.100 0.051 0.000 0.896 72 R CB 2.000 32.306 30.300 0.010 0.000 1.187 72 R HN 0.133 8.443 8.270 0.066 0.000 0.440 73 L N 1.734 122.948 121.223 -0.015 0.000 2.663 73 L HA 0.280 4.579 4.340 -0.068 0.000 0.218 73 L C -0.425 176.392 176.870 -0.089 0.000 1.043 73 L CA 1.102 55.898 54.840 -0.073 0.000 0.876 73 L CB 2.445 44.428 42.059 -0.127 0.000 1.263 73 L HN 0.526 8.756 8.230 -0.000 0.000 0.486 74 E N -0.974 119.186 120.200 -0.068 0.000 2.538 74 E HA 0.061 4.366 4.350 -0.075 0.000 0.188 74 E C 0.999 177.581 176.600 -0.030 0.000 1.014 74 E CA 0.287 56.649 56.400 -0.063 0.000 1.140 74 E CB 0.815 30.470 29.700 -0.074 0.000 1.262 74 E HN 0.134 8.466 8.360 -0.045 0.000 0.488 75 G N 0.119 108.915 108.800 -0.007 0.000 3.329 75 G HA2 0.227 4.186 3.960 -0.002 0.000 0.180 75 G HA3 0.227 4.202 3.960 0.025 0.000 0.180 75 G C -1.524 173.386 174.900 0.016 0.000 1.640 75 G CA -0.432 44.674 45.100 0.009 0.000 1.018 75 G HN -0.071 8.217 8.290 -0.002 0.000 0.581 76 E N -0.442 119.776 120.200 0.030 0.000 2.421 76 E HA 0.012 4.348 4.350 -0.023 0.000 0.253 76 E C -0.133 176.494 176.600 0.044 0.000 1.277 76 E CA -0.364 56.035 56.400 -0.001 0.000 0.968 76 E CB 0.945 30.610 29.700 -0.059 0.000 1.040 76 E HN -0.053 8.335 8.360 0.047 0.000 0.512 77 G N -2.580 106.208 108.800 -0.019 0.000 2.462 77 G HA2 0.413 4.637 3.960 0.137 0.000 0.319 77 G HA3 0.413 4.359 3.960 -0.023 0.000 0.319 77 G C -2.058 172.829 174.900 -0.022 0.000 1.171 77 G CA -1.143 43.978 45.100 0.035 0.000 0.920 77 G HN 0.235 8.474 8.290 -0.085 0.000 0.499 78 F N -1.465 118.482 119.950 -0.006 0.000 2.603 78 F HA 0.479 4.983 4.527 -0.038 0.000 0.317 78 F C -1.759 174.093 175.800 0.085 0.000 1.066 78 F CA -2.245 55.759 58.000 0.006 0.000 0.941 78 F CB 3.711 42.700 39.000 -0.018 0.000 1.291 78 F HN -0.364 8.125 8.300 0.314 0.000 0.472 79 P HA -0.030 4.456 4.420 0.109 0.000 0.233 79 P C -1.311 176.214 177.300 0.375 0.000 1.167 79 P CA 0.623 63.844 63.100 0.201 0.000 0.770 79 P CB 0.460 32.233 31.700 0.121 0.000 0.837 80 S N -3.456 112.485 115.700 0.402 0.000 2.569 80 S HA 0.274 4.892 4.470 0.247 0.000 0.280 80 S C -0.256 174.373 174.600 0.049 0.000 1.111 80 S CA -2.054 56.283 58.200 0.229 0.000 0.887 80 S CB 3.486 66.755 63.200 0.115 0.000 1.095 80 S HN -0.938 7.564 8.310 0.398 0.047 0.476 81 I N 2.703 123.029 120.570 -0.406 0.000 2.179 81 I HA -0.253 3.667 4.170 -0.416 0.000 0.242 81 I C -0.373 175.696 176.117 -0.080 0.000 1.088 81 I CA 5.450 66.504 61.300 -0.411 0.000 1.357 81 I CB -2.123 35.561 38.000 -0.526 0.000 1.051 81 I HN 0.541 8.482 8.210 -0.447 0.000 0.409 82 P HA -0.134 4.614 4.420 0.546 0.000 0.218 82 P C 1.384 178.735 177.300 0.084 0.000 1.149 82 P CA 2.694 65.969 63.100 0.293 0.000 0.817 82 P CB -0.759 31.084 31.700 0.238 0.000 0.785 83 L N -3.356 117.863 121.223 -0.007 0.000 2.093 83 L HA -0.182 4.111 4.340 -0.078 0.000 0.208 83 L C 2.004 178.598 176.870 -0.460 0.000 1.085 83 L CA 3.442 58.197 54.840 -0.141 0.000 0.755 83 L CB -0.686 41.369 42.059 -0.007 0.000 0.904 83 L HN -0.208 8.019 8.230 0.024 0.017 0.435 84 L N -1.076 119.934 121.223 -0.355 0.000 2.056 84 L HA -0.332 3.557 4.340 -0.752 0.000 0.207 84 L C 1.741 178.432 176.870 -0.298 0.000 1.078 84 L CA 2.576 57.184 54.840 -0.388 0.000 0.749 84 L CB -0.734 41.268 42.059 -0.095 0.000 0.901 84 L HN -0.738 7.314 8.230 -0.147 0.090 0.433 85 I N -1.994 118.415 120.570 -0.269 0.000 2.194 85 I HA -0.574 3.326 4.170 -0.449 0.000 0.246 85 I C 2.268 178.250 176.117 -0.224 0.000 1.093 85 I CA 3.266 64.358 61.300 -0.347 0.000 1.355 85 I CB -1.660 36.070 38.000 -0.451 0.000 1.046 85 I HN 0.027 8.105 8.210 -0.220 0.000 0.413 86 D N -0.332 120.002 120.400 -0.111 0.000 2.117 86 D HA -0.331 4.270 4.640 -0.064 0.000 0.198 86 D C 1.372 177.579 176.300 -0.156 0.000 0.982 86 D CA 3.721 57.673 54.000 -0.080 0.000 0.828 86 D CB 0.251 41.036 40.800 -0.024 0.000 0.967 86 D HN -0.552 7.759 8.370 -0.090 0.005 0.464 87 H N -3.073 115.828 119.070 -0.282 0.000 2.556 87 H HA -0.036 4.425 4.556 -0.158 0.000 0.268 87 H C 1.029 176.242 175.328 -0.190 0.000 0.996 87 H CA 1.709 57.617 56.048 -0.234 0.000 1.157 87 H CB 0.209 29.776 29.762 -0.324 0.000 1.355 87 H HN -0.676 7.617 8.280 0.020 0.000 0.597 88 L N -2.733 118.407 121.223 -0.138 0.000 2.221 88 L HA 0.089 4.340 4.340 -0.148 0.000 0.202 88 L C 1.429 178.181 176.870 -0.197 0.000 1.074 88 L CA 1.348 56.077 54.840 -0.184 0.000 0.795 88 L CB 1.066 42.964 42.059 -0.269 0.000 0.960 88 L HN -0.513 7.421 8.230 -0.173 0.193 0.458 89 L N -0.178 120.929 121.223 -0.194 0.000 2.072 89 L HA -0.251 4.130 4.340 -0.177 -0.147 0.205 89 L C 1.952 178.749 176.870 -0.122 0.000 1.079 89 L CA 2.923 57.674 54.840 -0.149 0.000 0.752 89 L CB 0.346 42.363 42.059 -0.071 0.000 0.906 89 L HN 0.342 8.272 8.230 -0.200 0.180 0.436 90 S N -3.014 112.613 115.700 -0.122 0.000 2.496 90 S HA -0.136 4.288 4.470 -0.077 0.000 0.224 90 S C 1.099 175.638 174.600 -0.102 0.000 0.996 90 S CA 2.568 60.705 58.200 -0.105 0.000 0.927 90 S CB 0.436 63.560 63.200 -0.127 0.000 0.774 90 S HN -0.008 8.217 8.310 -0.143 0.000 0.524 91 T N -1.453 113.034 114.554 -0.113 0.000 3.015 91 T HA 0.016 4.324 4.350 -0.069 0.000 0.250 91 T C 0.207 174.852 174.700 -0.092 0.000 1.057 91 T CA 0.521 62.569 62.100 -0.087 0.000 1.066 91 T CB 1.179 70.005 68.868 -0.071 0.000 0.959 91 T HN -0.398 7.618 8.240 -0.130 0.146 0.488 92 Q N -3.534 116.184 119.800 -0.138 0.000 2.502 92 Q HA -0.473 3.720 4.340 -0.246 0.000 0.273 92 Q C -1.090 174.835 176.000 -0.125 0.000 1.127 92 Q CA 1.203 56.907 55.803 -0.165 0.000 0.952 92 Q CB -3.317 25.346 28.738 -0.126 0.000 1.333 92 Q HN 0.132 8.214 8.270 -0.156 0.094 0.494 93 Q N -0.689 119.031 119.800 -0.133 0.000 2.364 93 Q HA 0.011 4.301 4.340 -0.083 0.000 0.267 93 Q C -2.090 173.812 176.000 -0.163 0.000 0.999 93 Q CA -0.529 55.203 55.803 -0.118 0.000 0.886 93 Q CB 0.733 29.406 28.738 -0.108 0.000 1.243 93 Q HN -0.761 7.400 8.270 -0.144 0.022 0.415 94 P HA 0.205 4.720 4.420 -0.221 -0.227 0.281 94 P C -0.750 176.398 177.300 -0.253 0.000 1.252 94 P CA -0.506 62.484 63.100 -0.183 0.000 0.778 94 P CB 0.897 32.533 31.700 -0.107 0.000 0.895 95 L N 2.315 123.308 121.223 -0.382 0.000 2.141 95 L HA -0.226 3.873 4.340 -0.400 0.000 0.209 95 L C -0.046 176.534 176.870 -0.483 0.000 1.094 95 L CA 1.891 56.434 54.840 -0.494 0.000 0.763 95 L CB 0.049 41.655 42.059 -0.755 0.000 0.908 95 L HN 0.847 8.714 8.230 -0.423 0.109 0.437 96 T N -6.507 107.803 114.554 -0.407 0.000 2.889 96 T HA 0.007 4.228 4.350 -0.215 0.000 0.315 96 T C -0.365 174.246 174.700 -0.147 0.000 1.291 96 T CA -1.818 60.121 62.100 -0.267 0.000 1.028 96 T CB 1.662 70.350 68.868 -0.299 0.000 1.235 96 T HN -0.743 7.264 8.240 -0.361 0.017 0.491 97 K N 4.608 124.957 120.400 -0.085 0.000 2.585 97 K HA -0.117 4.182 4.320 -0.035 0.000 0.194 97 K C 0.161 176.755 176.600 -0.009 0.000 1.037 97 K CA 1.517 57.781 56.287 -0.038 0.000 0.964 97 K CB -1.213 31.271 32.500 -0.027 0.000 0.787 97 K HN 0.567 8.766 8.250 -0.085 0.000 0.488 98 K N -3.576 116.821 120.400 -0.005 0.000 2.402 98 K HA 0.233 4.577 4.320 0.040 0.000 0.203 98 K C 0.325 176.973 176.600 0.081 0.000 1.077 98 K CA -0.240 56.070 56.287 0.039 0.000 1.051 98 K CB 1.160 33.690 32.500 0.049 0.000 0.907 98 K HN -0.636 7.482 8.250 -0.040 0.108 0.554 99 S N -2.996 112.747 115.700 0.072 0.000 2.700 99 S HA 0.202 4.777 4.470 0.174 0.000 0.272 99 S C -0.408 174.285 174.600 0.155 0.000 1.052 99 S CA 0.103 58.395 58.200 0.153 0.000 1.317 99 S CB 3.217 66.575 63.200 0.264 0.000 1.212 99 S HN -0.618 7.693 8.310 0.001 0.000 0.675 100 G N 2.636 111.460 108.800 0.040 0.000 2.296 100 G HA2 -0.427 3.515 3.960 -0.031 0.000 0.282 100 G HA3 -0.427 3.631 3.960 0.163 0.000 0.282 100 G C -0.400 174.484 174.900 -0.025 0.000 1.014 100 G CA 1.099 46.233 45.100 0.057 0.000 0.812 100 G HN -0.465 7.817 8.290 -0.013 0.000 0.508 101 V N -1.375 118.256 119.914 -0.472 0.000 2.694 101 V HA -0.253 2.024 4.120 -3.071 0.000 0.306 101 V C -0.727 174.825 176.094 -0.903 0.000 1.054 101 V CA 1.739 63.238 62.300 -1.335 0.000 1.161 101 V CB 0.044 31.345 31.823 -0.869 0.000 0.916 101 V HN -0.539 7.402 8.190 -0.330 0.052 0.490 102 V N 2.572 121.848 119.914 -1.062 0.000 2.962 102 V HA 0.592 4.589 4.120 -0.428 -0.133 0.313 102 V C -1.984 173.888 176.094 -0.371 0.000 1.099 102 V CA -2.939 59.077 62.300 -0.473 0.000 0.971 102 V CB 3.900 35.618 31.823 -0.174 0.000 1.028 102 V HN -0.028 6.886 8.190 -2.127 0.000 0.430 103 L N 2.703 123.742 121.223 -0.306 0.000 2.380 103 L HA -0.017 4.343 4.340 0.033 0.000 0.273 103 L C -0.107 176.750 176.870 -0.022 0.000 1.138 103 L CA 0.552 55.309 54.840 -0.138 0.000 0.832 103 L CB -0.101 41.726 42.059 -0.387 0.000 1.124 103 L HN 0.604 8.629 8.230 -0.342 0.000 0.454 104 H N 1.995 121.238 119.070 0.288 0.000 1.855 104 H HA 0.244 4.900 4.556 0.167 0.000 0.178 104 H C -0.558 174.888 175.328 0.197 0.000 0.923 104 H CA 0.820 57.000 56.048 0.221 0.000 0.993 104 H CB 4.054 33.950 29.762 0.223 0.000 1.078 104 H HN -0.151 8.488 8.280 0.599 0.000 0.349 105 R N -0.074 120.579 120.500 0.256 0.000 2.686 105 R HA 0.210 4.565 4.340 0.025 0.000 0.286 105 R C -2.648 173.323 176.300 -0.548 0.000 0.969 105 R CA -2.085 54.005 56.100 -0.017 0.000 0.898 105 R CB 3.139 33.477 30.300 0.063 0.000 1.183 105 R HN -0.050 8.286 8.270 0.327 0.131 0.456 106 A N 4.021 126.550 122.820 -0.485 0.000 2.291 106 A HA 0.387 3.967 4.320 -1.489 -0.153 0.311 106 A C -0.818 176.656 177.584 -0.182 0.000 1.224 106 A CA -1.846 49.789 52.037 -0.670 0.000 0.821 106 A CB 1.186 20.089 19.000 -0.162 0.000 1.172 106 A HN 0.199 8.240 8.150 -0.182 0.000 0.494 107 V N 5.827 125.673 119.914 -0.114 0.000 2.450 107 V HA 0.073 4.234 4.120 0.068 0.000 0.281 107 V C -1.553 174.650 176.094 0.182 0.000 1.019 107 V CA -0.488 61.865 62.300 0.089 0.000 1.062 107 V CB 0.649 32.551 31.823 0.133 0.000 0.979 107 V HN 0.041 8.086 8.190 -0.242 0.000 0.477 108 P HA 0.088 4.642 4.420 0.002 -0.133 0.275 108 P C -1.159 176.083 177.300 -0.096 0.000 1.228 108 P CA -0.296 62.809 63.100 0.009 0.000 0.786 108 P CB 0.923 32.619 31.700 -0.007 0.000 0.927 109 S N 1.645 117.177 115.700 -0.281 0.000 2.817 109 S HA 0.113 4.376 4.470 -0.345 0.000 0.262 109 S C -0.440 174.001 174.600 -0.265 0.000 1.051 109 S CA -1.189 56.740 58.200 -0.451 0.000 1.185 109 S CB 1.083 63.630 63.200 -1.088 0.000 1.152 109 S HN 0.315 8.399 8.310 -0.225 0.092 0.653 110 G N 2.336 111.026 108.800 -0.183 0.000 2.795 110 G HA2 -0.174 3.723 3.960 -0.106 0.000 0.664 110 G HA3 -0.174 3.718 3.960 -0.114 0.000 0.664 110 G C -2.071 172.745 174.900 -0.140 0.000 1.381 110 G CA -0.588 44.432 45.100 -0.133 0.000 0.853 110 G HN -0.649 7.540 8.290 -0.168 0.000 0.545 111 P HA 0.137 4.685 4.420 -0.084 -0.179 0.245 111 P C -0.384 176.900 177.300 -0.026 0.000 1.203 111 P CA -0.073 62.988 63.100 -0.064 0.000 0.792 111 P CB 1.173 32.849 31.700 -0.040 0.000 0.997 112 S N 0.867 116.538 115.700 -0.049 0.000 3.036 112 S HA -0.024 4.444 4.470 -0.003 0.000 0.301 112 S C -0.347 174.218 174.600 -0.058 0.000 1.205 112 S CA -0.890 57.290 58.200 -0.033 0.000 0.999 112 S CB -0.494 62.685 63.200 -0.036 0.000 1.337 112 S HN -0.111 8.106 8.310 -0.070 0.050 0.515 113 S N 7.853 123.532 115.700 -0.034 0.000 2.503 113 S HA -0.009 4.347 4.470 -0.190 0.000 0.317 113 S C 0.695 175.274 174.600 -0.035 0.000 1.162 113 S CA -0.299 57.858 58.200 -0.073 0.000 1.124 113 S CB -0.325 62.911 63.200 0.059 0.000 1.207 113 S HN -0.246 8.076 8.310 0.021 0.000 0.538 114 G N 0.000 108.766 108.800 -0.057 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 114 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 114 G HN 0.000 8.234 8.290 -0.093 0.000 0.925