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 2ed7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKPA IPSSSVLPSA PRDVVPVLVS SRFVRLSWRP PAEAKGNIQT DATA SEQUENCE FTVFFSREGD NRERALNTTQ PGSLQLTVGN LKPEAMYTFR VVAYNEWGPG DATA SEQUENCE ESSQPIKVAT QPESGPSSG 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 3.953 3.960 -0.011 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 S N 1.951 117.638 115.700 -0.022 0.000 2.706 2 S HA 0.381 4.835 4.470 -0.027 0.000 0.270 2 S C -1.546 173.036 174.600 -0.031 0.000 1.163 2 S CA 0.414 58.599 58.200 -0.025 0.000 1.042 2 S CB 1.150 64.338 63.200 -0.021 0.000 1.079 2 S HN 0.051 8.348 8.310 -0.023 0.000 0.474 3 S N 4.363 120.040 115.700 -0.038 0.000 2.548 3 S HA 0.248 4.695 4.470 -0.038 0.000 0.278 3 S C -0.627 173.941 174.600 -0.052 0.000 1.150 3 S CA 0.395 58.568 58.200 -0.044 0.000 0.907 3 S CB 0.859 64.029 63.200 -0.050 0.000 1.108 3 S HN 0.140 8.426 8.310 -0.040 0.000 0.459 4 G N 3.220 111.991 108.800 -0.048 0.000 3.118 4 G HA2 -0.057 3.866 3.960 -0.061 0.000 0.105 4 G HA3 -0.057 3.872 3.960 -0.052 0.000 0.105 4 G C -0.901 173.976 174.900 -0.039 0.000 1.918 4 G CA 0.406 45.475 45.100 -0.051 0.000 1.038 4 G HN 0.068 8.333 8.290 -0.042 0.000 0.293 5 S N 0.695 116.375 115.700 -0.034 0.000 3.410 5 S HA -0.142 4.313 4.470 -0.025 0.000 0.369 5 S C -0.831 173.754 174.600 -0.025 0.000 0.961 5 S CA 1.009 59.193 58.200 -0.027 0.000 1.248 5 S CB -0.593 62.592 63.200 -0.024 0.000 0.914 5 S HN -0.007 8.282 8.310 -0.034 0.000 0.497 6 S N -1.386 114.298 115.700 -0.027 0.000 2.588 6 S HA 0.318 4.777 4.470 -0.018 0.000 0.275 6 S C -1.179 173.409 174.600 -0.020 0.000 1.130 6 S CA -0.077 58.109 58.200 -0.022 0.000 0.855 6 S CB 1.715 64.901 63.200 -0.023 0.000 1.116 6 S HN -0.257 8.039 8.310 -0.030 -0.004 0.472 7 G N 0.622 109.414 108.800 -0.013 0.000 2.355 7 G HA2 0.035 3.987 3.960 -0.012 0.000 0.296 7 G HA3 0.035 3.986 3.960 -0.015 0.000 0.296 7 G C -2.007 172.890 174.900 -0.005 0.000 1.507 7 G CA 0.163 45.256 45.100 -0.012 0.000 0.823 7 G HN -0.212 8.072 8.290 -0.010 0.000 0.569 8 K N 0.527 120.925 120.400 -0.003 0.000 2.328 8 K HA 0.456 4.778 4.320 0.003 0.000 0.246 8 K C -2.284 174.316 176.600 -0.001 0.000 0.955 8 K CA -2.274 54.014 56.287 0.003 0.000 0.817 8 K CB 2.384 34.892 32.500 0.013 0.000 1.208 8 K HN 0.019 8.265 8.250 -0.006 0.000 0.432 9 P HA -0.015 4.401 4.420 -0.007 0.000 0.272 9 P C -0.969 176.330 177.300 -0.002 0.000 1.230 9 P CA -0.133 62.965 63.100 -0.002 0.000 0.788 9 P CB 0.744 32.445 31.700 0.001 0.000 0.949 10 A N 0.459 123.275 122.820 -0.007 0.000 2.610 10 A HA -0.180 4.130 4.320 -0.017 0.000 0.299 10 A C -0.628 176.947 177.584 -0.015 0.000 1.487 10 A CA 0.752 52.782 52.037 -0.010 0.000 0.743 10 A CB -1.509 17.492 19.000 0.001 0.000 1.070 10 A HN 0.307 8.451 8.150 -0.010 0.000 0.439 11 I N -4.141 116.414 120.570 -0.025 0.000 2.460 11 I HA 0.393 4.548 4.170 -0.025 0.000 0.298 11 I C -1.900 174.176 176.117 -0.067 0.000 0.989 11 I CA -2.982 58.297 61.300 -0.035 0.000 1.173 11 I CB 1.051 39.035 38.000 -0.027 0.000 1.338 11 I HN -0.424 7.771 8.210 -0.026 0.000 0.456 12 P HA 0.078 4.399 4.420 -0.164 0.000 0.271 12 P C 0.017 177.244 177.300 -0.122 0.000 1.216 12 P CA -0.305 62.701 63.100 -0.156 0.000 0.771 12 P CB 0.483 32.032 31.700 -0.252 0.000 0.864 13 S N 5.197 120.827 115.700 -0.117 0.000 3.864 13 S HA -0.047 4.378 4.470 -0.074 0.000 0.202 13 S C -0.830 173.715 174.600 -0.092 0.000 1.402 13 S CA 0.153 58.300 58.200 -0.088 0.000 1.072 13 S CB -1.448 61.708 63.200 -0.075 0.000 1.383 13 S HN 0.228 8.461 8.310 -0.129 0.000 0.458 14 S N 0.395 116.036 115.700 -0.098 0.000 3.425 14 S HA -0.329 4.084 4.470 -0.095 0.000 0.377 14 S C -0.687 173.858 174.600 -0.091 0.000 0.989 14 S CA 1.334 59.481 58.200 -0.088 0.000 1.183 14 S CB -0.443 62.719 63.200 -0.063 0.000 0.908 14 S HN 0.328 8.497 8.310 -0.099 0.081 0.472 15 S N -0.822 114.800 115.700 -0.130 0.000 2.324 15 S HA 0.010 4.431 4.470 -0.083 0.000 0.210 15 S C 0.185 174.710 174.600 -0.126 0.000 1.027 15 S CA 1.405 59.533 58.200 -0.121 0.000 0.945 15 S CB 0.548 63.664 63.200 -0.141 0.000 0.908 15 S HN -0.255 7.940 8.310 -0.165 0.016 0.496 16 V N -1.499 118.276 119.914 -0.232 0.000 3.636 16 V HA 0.094 4.176 4.120 -0.063 0.000 0.279 16 V C -1.106 174.934 176.094 -0.090 0.000 1.263 16 V CA -0.342 61.837 62.300 -0.203 0.000 1.182 16 V CB -0.571 30.970 31.823 -0.470 0.000 0.955 16 V HN -0.286 7.706 8.190 -0.330 0.000 0.443 17 L N -0.249 120.924 121.223 -0.084 0.000 2.379 17 L HA 0.263 4.657 4.340 0.089 0.000 0.269 17 L C -1.432 175.450 176.870 0.021 0.000 1.084 17 L CA -3.623 51.217 54.840 -0.001 0.000 0.802 17 L CB -0.593 41.436 42.059 -0.049 0.000 1.175 17 L HN -0.620 7.422 8.230 -0.119 0.117 0.448 18 P HA 0.151 4.880 4.420 0.050 -0.279 0.271 18 P C -0.544 176.764 177.300 0.013 0.000 1.216 18 P CA -0.815 62.303 63.100 0.029 0.000 0.771 18 P CB 0.975 32.681 31.700 0.010 0.000 0.864 19 S N 4.335 120.055 115.700 0.034 0.000 2.572 19 S HA -0.130 4.347 4.470 0.012 0.000 0.279 19 S C -0.008 174.620 174.600 0.046 0.000 1.341 19 S CA -0.160 58.059 58.200 0.031 0.000 1.043 19 S CB 1.077 64.301 63.200 0.040 0.000 0.887 19 S HN -0.320 8.019 8.310 0.047 0.000 0.516 20 A N 5.305 128.142 122.820 0.030 0.000 2.587 20 A HA -0.070 4.385 4.320 0.028 -0.118 0.233 20 A C -0.988 176.646 177.584 0.084 0.000 1.049 20 A CA -1.077 50.983 52.037 0.038 0.000 0.754 20 A CB -0.455 18.555 19.000 0.017 0.000 0.977 20 A HN 0.109 8.268 8.150 0.014 0.000 0.509 21 P HA -0.062 4.496 4.420 0.230 0.000 0.272 21 P C -0.914 176.466 177.300 0.132 0.000 1.240 21 P CA -0.869 62.340 63.100 0.181 0.000 0.791 21 P CB 0.981 32.797 31.700 0.194 0.000 0.978 22 R N 1.622 122.222 120.500 0.166 0.000 2.623 22 R HA -0.218 4.180 4.340 0.096 0.000 0.271 22 R C -0.725 175.646 176.300 0.118 0.000 1.043 22 R CA 0.113 56.289 56.100 0.127 0.000 1.083 22 R CB 0.507 30.883 30.300 0.127 0.000 0.974 22 R HN -0.288 8.113 8.270 0.218 0.000 0.436 23 D N 3.153 123.602 120.400 0.082 0.000 2.950 23 D HA -0.221 4.453 4.640 0.058 0.000 0.265 23 D C -0.027 176.329 176.300 0.092 0.000 1.405 23 D CA 1.059 55.101 54.000 0.070 0.000 0.998 23 D CB -0.309 40.524 40.800 0.054 0.000 1.154 23 D HN 0.103 8.516 8.370 0.071 0.000 0.586 24 V N 3.678 123.651 119.914 0.098 0.000 2.509 24 V HA -0.249 4.003 4.120 0.219 0.000 0.297 24 V C 0.097 176.253 176.094 0.104 0.000 1.014 24 V CA 1.941 64.325 62.300 0.139 0.000 1.127 24 V CB -0.149 31.726 31.823 0.087 0.000 0.925 24 V HN 0.148 8.379 8.190 0.068 0.000 0.480 25 V N 5.139 125.115 119.914 0.103 0.000 2.581 25 V HA 0.594 4.741 4.120 0.046 0.000 0.303 25 V C -1.811 174.303 176.094 0.033 0.000 1.041 25 V CA -3.895 58.439 62.300 0.056 0.000 0.907 25 V CB 2.127 33.976 31.823 0.043 0.000 0.994 25 V HN -0.077 8.193 8.190 0.134 0.000 0.442 26 P HA 0.113 4.482 4.420 -0.086 0.000 0.259 26 P C -0.105 177.171 177.300 -0.039 0.000 1.635 26 P CA -0.488 62.577 63.100 -0.059 0.000 1.199 26 P CB -1.226 30.420 31.700 -0.090 0.000 1.850 27 V N -2.906 116.997 119.914 -0.019 0.000 2.469 27 V HA -0.192 3.920 4.120 -0.014 0.000 0.251 27 V C -0.380 175.699 176.094 -0.026 0.000 1.064 27 V CA 1.494 63.784 62.300 -0.016 0.000 1.066 27 V CB 0.361 32.176 31.823 -0.012 0.000 0.667 27 V HN -0.037 8.124 8.190 -0.003 0.027 0.461 28 L N -0.386 120.816 121.223 -0.035 0.000 2.596 28 L HA 0.275 4.585 4.340 -0.050 0.000 0.265 28 L C -2.538 174.273 176.870 -0.098 0.000 0.962 28 L CA -0.491 54.324 54.840 -0.041 0.000 0.891 28 L CB 1.890 43.959 42.059 0.015 0.000 1.248 28 L HN -0.834 7.348 8.230 -0.040 0.023 0.410 29 V N 4.491 124.313 119.914 -0.154 0.000 2.495 29 V HA 0.234 4.188 4.120 -0.277 0.000 0.298 29 V C -1.857 174.040 176.094 -0.328 0.000 1.031 29 V CA -2.335 59.822 62.300 -0.238 0.000 0.871 29 V CB 2.639 34.354 31.823 -0.180 0.000 0.988 29 V HN -0.132 7.984 8.190 -0.123 0.000 0.432 30 S N 7.321 122.697 115.700 -0.539 0.000 2.786 30 S HA 0.549 4.940 4.470 -0.426 -0.177 0.307 30 S C 0.865 175.244 174.600 -0.369 0.000 1.121 30 S CA -2.622 55.212 58.200 -0.610 0.000 0.975 30 S CB 1.670 64.066 63.200 -1.341 0.000 1.220 30 S HN 0.367 8.332 8.310 -0.575 0.000 0.550 31 S N 1.096 116.632 115.700 -0.274 0.000 2.470 31 S HA -0.023 4.544 4.470 -0.114 -0.165 0.225 31 S C 0.429 174.957 174.600 -0.120 0.000 1.006 31 S CA 2.614 60.728 58.200 -0.143 0.000 0.934 31 S CB 0.342 63.492 63.200 -0.084 0.000 0.778 31 S HN 0.669 8.805 8.310 -0.290 0.000 0.517 32 R N -0.974 119.440 120.500 -0.143 0.000 2.194 32 R HA 0.021 4.338 4.340 -0.038 0.000 0.194 32 R C -1.984 174.314 176.300 -0.003 0.000 0.985 32 R CA 0.742 56.820 56.100 -0.037 0.000 1.104 32 R CB 1.251 31.588 30.300 0.061 0.000 1.092 32 R HN 0.045 8.144 8.270 -0.237 0.030 0.555 33 F N -6.713 113.194 119.950 -0.070 0.000 2.631 33 F HA 1.049 5.627 4.527 -0.088 -0.104 0.328 33 F C -2.329 173.423 175.800 -0.080 0.000 1.067 33 F CA -3.430 54.524 58.000 -0.076 0.000 0.969 33 F CB 3.372 42.332 39.000 -0.068 0.000 1.332 33 F HN -0.928 7.139 8.300 -0.389 0.000 0.490 34 V N -1.488 118.519 119.914 0.155 0.000 2.610 34 V HA 0.230 4.216 4.120 -0.223 0.000 0.298 34 V C -1.606 174.505 176.094 0.028 0.000 1.067 34 V CA -0.320 61.924 62.300 -0.094 0.000 0.894 34 V CB 3.686 35.254 31.823 -0.425 0.000 1.015 34 V HN 0.864 9.135 8.190 0.316 0.109 0.432 35 R N 7.506 128.066 120.500 0.100 0.000 2.459 35 R HA 0.332 4.875 4.340 0.114 -0.135 0.281 35 R C -1.836 174.471 176.300 0.011 0.000 1.050 35 R CA -1.193 54.964 56.100 0.094 0.000 1.055 35 R CB 2.231 32.612 30.300 0.134 0.000 1.045 35 R HN 0.628 8.949 8.270 0.084 0.000 0.495 36 L N 3.134 124.415 121.223 0.096 0.000 2.431 36 L HA 0.380 4.769 4.340 0.083 0.000 0.266 36 L C -2.034 174.966 176.870 0.216 0.000 0.978 36 L CA -0.803 54.146 54.840 0.181 0.000 0.822 36 L CB 3.826 46.052 42.059 0.279 0.000 1.310 36 L HN -0.327 7.984 8.230 0.135 0.000 0.409 37 S N 0.830 116.624 115.700 0.157 0.000 2.519 37 S HA 0.447 4.703 4.470 -0.357 0.000 0.309 37 S C -1.635 173.046 174.600 0.135 0.000 1.100 37 S CA -1.178 56.993 58.200 -0.048 0.000 1.059 37 S CB 2.037 65.177 63.200 -0.099 0.000 1.008 37 S HN -0.296 8.106 8.310 0.154 0.000 0.478 38 W N 4.536 125.784 121.300 -0.086 0.000 3.083 38 W HA 0.452 5.089 4.660 -0.039 0.000 0.333 38 W C -2.956 173.505 176.519 -0.096 0.000 1.217 38 W CA -1.395 55.907 57.345 -0.072 0.000 1.170 38 W CB 1.779 31.203 29.460 -0.060 0.000 1.437 38 W HN -0.594 7.071 8.180 -0.859 0.000 0.557 39 R N 1.097 121.683 120.500 0.143 0.000 2.410 39 R HA 0.224 4.525 4.340 -0.066 0.000 0.288 39 R C -1.559 174.835 176.300 0.157 0.000 1.051 39 R CA -2.800 53.333 56.100 0.055 0.000 1.021 39 R CB -0.129 30.212 30.300 0.070 0.000 1.032 39 R HN 0.027 8.440 8.270 0.237 0.000 0.481 40 P HA 0.117 4.750 4.420 0.355 0.000 0.271 40 P C -1.868 175.567 177.300 0.225 0.000 1.218 40 P CA -1.809 61.416 63.100 0.208 0.000 0.780 40 P CB -0.661 31.113 31.700 0.124 0.000 0.901 41 P HA 0.036 4.557 4.420 0.168 0.000 0.271 41 P C -0.411 176.972 177.300 0.139 0.000 1.220 41 P CA -0.571 62.647 63.100 0.196 0.000 0.768 41 P CB 0.563 32.380 31.700 0.195 0.000 0.848 42 A N 5.218 128.100 122.820 0.102 0.000 1.968 42 A HA -0.130 4.236 4.320 0.077 0.000 0.217 42 A C 0.791 178.418 177.584 0.073 0.000 1.169 42 A CA 1.811 53.894 52.037 0.078 0.000 0.638 42 A CB -0.103 18.933 19.000 0.061 0.000 0.812 42 A HN 0.286 8.495 8.150 0.098 0.000 0.446 43 E N -0.565 119.679 120.200 0.073 0.000 2.400 43 E HA 0.148 4.537 4.350 0.065 0.000 0.232 43 E C -1.113 175.533 176.600 0.077 0.000 0.988 43 E CA -1.084 55.356 56.400 0.067 0.000 0.823 43 E CB -0.599 29.133 29.700 0.054 0.000 1.246 43 E HN 0.248 8.638 8.360 0.076 0.016 0.441 44 A N 2.451 125.321 122.820 0.084 0.000 2.016 44 A HA -0.106 4.263 4.320 0.081 0.000 0.217 44 A C -0.815 176.834 177.584 0.109 0.000 1.162 44 A CA 1.230 53.319 52.037 0.087 0.000 0.662 44 A CB 0.288 19.337 19.000 0.082 0.000 0.812 44 A HN 0.332 8.530 8.150 0.081 0.000 0.450 45 K N -5.106 115.363 120.400 0.114 0.000 3.239 45 K HA -0.254 4.150 4.320 0.140 0.000 0.270 45 K C -1.184 175.516 176.600 0.166 0.000 1.049 45 K CA 0.042 56.429 56.287 0.166 0.000 0.769 45 K CB -1.975 30.659 32.500 0.223 0.000 1.305 45 K HN 0.128 8.434 8.250 0.093 0.000 0.469 46 G N -2.763 106.081 108.800 0.074 0.000 2.181 46 G HA2 -0.185 3.762 3.960 -0.021 0.000 0.098 46 G HA3 -0.185 3.737 3.960 -0.063 0.000 0.098 46 G C -2.061 172.834 174.900 -0.007 0.000 1.237 46 G CA -0.258 44.838 45.100 -0.006 0.000 1.238 46 G HN -0.158 8.175 8.290 0.070 0.000 0.468 47 N N 2.137 120.818 118.700 -0.032 0.000 2.480 47 N HA 0.272 5.020 4.740 0.013 0.000 0.289 47 N C -1.378 174.132 175.510 -0.000 0.000 1.073 47 N CA -0.444 52.601 53.050 -0.009 0.000 0.885 47 N CB 2.432 40.904 38.487 -0.024 0.000 1.421 47 N HN 0.130 8.467 8.380 -0.072 0.000 0.503 48 I N 2.827 123.413 120.570 0.027 0.000 2.474 48 I HA -0.164 4.009 4.170 0.006 0.000 0.287 48 I C 0.327 176.471 176.117 0.045 0.000 1.048 48 I CA 0.863 62.178 61.300 0.025 0.000 1.383 48 I CB 0.414 38.432 38.000 0.030 0.000 1.412 48 I HN 0.539 8.775 8.210 0.043 0.000 0.531 49 Q N 5.893 125.718 119.800 0.041 0.000 2.134 49 Q HA 0.173 4.541 4.340 0.046 0.000 0.195 49 Q C 0.560 176.614 176.000 0.090 0.000 0.958 49 Q CA 0.390 56.225 55.803 0.052 0.000 0.840 49 Q CB 1.216 29.975 28.738 0.035 0.000 0.918 49 Q HN 0.474 8.764 8.270 0.034 0.000 0.467 50 T N -4.401 110.215 114.554 0.103 0.000 2.654 50 T HA 0.211 4.740 4.350 0.300 0.000 0.303 50 T C -2.604 172.210 174.700 0.190 0.000 1.656 50 T CA -0.555 61.667 62.100 0.203 0.000 0.971 50 T CB 1.508 70.472 68.868 0.160 0.000 1.811 50 T HN -0.864 7.415 8.240 0.064 0.000 0.483 51 F N 0.362 120.449 119.950 0.229 0.000 2.444 51 F HA 0.477 5.296 4.527 0.267 -0.132 0.342 51 F C -0.213 175.707 175.800 0.200 0.000 1.121 51 F CA -1.268 56.892 58.000 0.267 0.000 0.997 51 F CB 2.911 42.165 39.000 0.424 0.000 1.130 51 F HN -0.202 8.428 8.300 0.549 0.000 0.454 52 T N 6.408 121.152 114.554 0.317 0.000 2.743 52 T HA 0.156 4.546 4.350 0.066 0.000 0.293 52 T C -1.272 173.502 174.700 0.124 0.000 0.945 52 T CA 0.018 62.216 62.100 0.163 0.000 1.030 52 T CB -0.009 68.999 68.868 0.234 0.000 0.912 52 T HN 0.628 9.063 8.240 0.326 0.000 0.483 53 V N 7.915 127.847 119.914 0.030 0.000 2.409 53 V HA 0.188 4.609 4.120 0.218 -0.170 0.291 53 V C -1.394 174.770 176.094 0.117 0.000 1.020 53 V CA -0.833 61.554 62.300 0.145 0.000 0.848 53 V CB 1.669 33.621 31.823 0.216 0.000 0.990 53 V HN 0.153 8.346 8.190 0.005 0.000 0.430 54 F N 6.438 126.526 119.950 0.229 0.000 2.408 54 F HA 0.515 5.223 4.527 0.042 -0.156 0.325 54 F C -0.166 175.770 175.800 0.226 0.000 1.082 54 F CA -1.333 56.743 58.000 0.128 0.000 1.032 54 F CB 2.989 41.987 39.000 -0.003 0.000 1.259 54 F HN -0.447 8.230 8.300 0.628 0.000 0.503 55 F N -5.655 114.335 119.950 0.067 0.000 2.639 55 F HA 0.712 5.290 4.527 -0.308 -0.236 0.320 55 F C -2.245 173.526 175.800 -0.047 0.000 1.128 55 F CA -1.414 56.482 58.000 -0.173 0.000 1.037 55 F CB 2.380 41.173 39.000 -0.345 0.000 1.288 55 F HN -0.289 7.777 8.300 -0.390 0.000 0.463 56 S N 0.470 116.170 115.700 0.001 0.000 2.556 56 S HA 0.396 4.842 4.470 -0.041 0.000 0.271 56 S C -1.440 173.021 174.600 -0.232 0.000 1.135 56 S CA -1.678 56.480 58.200 -0.070 0.000 0.858 56 S CB 3.568 66.706 63.200 -0.102 0.000 1.114 56 S HN -0.118 8.179 8.310 -0.021 0.000 0.468 57 R N 2.497 122.774 120.500 -0.371 0.000 2.560 57 R HA -0.033 3.447 4.340 -1.433 0.000 0.270 57 R C 0.090 176.166 176.300 -0.374 0.000 1.074 57 R CA -0.503 55.173 56.100 -0.706 0.000 1.140 57 R CB 1.184 31.184 30.300 -0.499 0.000 1.073 57 R HN 0.424 8.571 8.270 -0.205 0.000 0.527 58 E N 3.662 123.656 120.200 -0.344 0.000 2.459 58 E HA -0.239 4.027 4.350 -0.138 0.000 0.264 58 E C 0.968 177.494 176.600 -0.123 0.000 1.055 58 E CA 1.879 58.177 56.400 -0.170 0.000 0.957 58 E CB 0.723 30.354 29.700 -0.116 0.000 0.952 58 E HN -0.337 7.745 8.360 -0.464 0.000 0.448 59 G N 6.511 115.262 108.800 -0.082 0.000 4.754 59 G HA2 -0.520 3.411 3.960 -0.049 0.000 0.222 59 G HA3 -0.520 3.405 3.960 -0.059 0.000 0.222 59 G C -0.214 174.648 174.900 -0.064 0.000 1.377 59 G CA 0.406 45.468 45.100 -0.062 0.000 0.942 59 G HN 0.517 8.764 8.290 -0.072 0.000 0.671 60 D N 2.374 122.729 120.400 -0.076 0.000 2.505 60 D HA -0.140 4.467 4.640 -0.054 0.000 0.229 60 D C -0.041 176.219 176.300 -0.066 0.000 1.215 60 D CA 1.298 55.257 54.000 -0.069 0.000 0.880 60 D CB 0.379 41.131 40.800 -0.080 0.000 1.228 60 D HN -0.235 8.026 8.370 -0.089 0.055 0.497 61 N N 1.173 119.840 118.700 -0.055 0.000 2.508 61 N HA -0.068 4.639 4.740 -0.055 0.000 0.186 61 N C 0.382 175.857 175.510 -0.058 0.000 1.034 61 N CA 0.948 53.966 53.050 -0.053 0.000 0.885 61 N CB 0.579 39.040 38.487 -0.043 0.000 1.135 61 N HN 0.061 8.411 8.380 -0.050 0.000 0.435 62 R N 0.716 121.184 120.500 -0.053 0.000 2.840 62 R HA -0.066 4.245 4.340 -0.048 0.000 0.282 62 R C -1.386 174.872 176.300 -0.071 0.000 1.133 62 R CA 0.188 56.257 56.100 -0.053 0.000 1.208 62 R CB 0.868 31.142 30.300 -0.043 0.000 1.160 62 R HN -0.356 7.885 8.270 -0.048 0.000 0.576 63 E N -3.425 116.729 120.200 -0.076 0.000 2.396 63 E HA 0.060 4.305 4.350 -0.176 0.000 0.280 63 E C -1.654 174.821 176.600 -0.208 0.000 1.065 63 E CA -0.829 55.485 56.400 -0.143 0.000 0.831 63 E CB 2.118 31.764 29.700 -0.091 0.000 1.272 63 E HN -0.131 8.198 8.360 -0.052 0.000 0.443 64 R N -0.885 119.291 120.500 -0.540 0.000 2.531 64 R HA 0.250 4.404 4.340 -0.310 0.000 0.260 64 R C -1.388 174.533 176.300 -0.632 0.000 1.144 64 R CA -0.655 55.070 56.100 -0.624 0.000 1.171 64 R CB 1.582 31.373 30.300 -0.848 0.000 1.199 64 R HN 0.013 7.833 8.270 -0.751 0.000 0.594 65 A N -1.272 121.307 122.820 -0.401 0.000 2.385 65 A HA 0.361 4.408 4.320 -0.657 -0.121 0.290 65 A C -1.702 175.818 177.584 -0.107 0.000 1.094 65 A CA -0.700 51.086 52.037 -0.418 0.000 0.729 65 A CB 2.090 20.813 19.000 -0.462 0.000 1.194 65 A HN 0.164 8.159 8.150 -0.258 0.000 0.442 66 L N 4.371 125.621 121.223 0.046 0.000 2.342 66 L HA 0.359 4.743 4.340 0.072 0.000 0.276 66 L C -2.021 174.874 176.870 0.042 0.000 0.997 66 L CA -0.548 54.361 54.840 0.114 0.000 0.838 66 L CB 2.583 44.777 42.059 0.225 0.000 1.224 66 L HN 0.286 8.525 8.230 0.015 0.000 0.416 67 N N 5.655 124.360 118.700 0.009 0.000 2.518 67 N HA 0.414 5.386 4.740 0.094 -0.175 0.254 67 N C -0.780 174.766 175.510 0.061 0.000 0.979 67 N CA -0.964 52.109 53.050 0.037 0.000 0.930 67 N CB 1.063 39.529 38.487 -0.034 0.000 1.152 67 N HN 0.424 8.798 8.380 -0.009 0.000 0.505 68 T N 5.642 120.261 114.554 0.108 0.000 4.328 68 T HA 0.147 4.544 4.350 0.079 0.000 0.356 68 T C -2.376 172.389 174.700 0.109 0.000 0.889 68 T CA 0.301 62.453 62.100 0.087 0.000 0.998 68 T CB 0.250 69.147 68.868 0.048 0.000 1.122 68 T HN 0.222 8.555 8.240 0.154 0.000 0.467 69 T N 4.192 118.819 114.554 0.122 0.000 2.916 69 T HA 0.413 4.806 4.350 0.070 0.000 0.292 69 T C 0.028 174.760 174.700 0.054 0.000 1.064 69 T CA -1.492 60.668 62.100 0.101 0.000 1.011 69 T CB 2.211 71.179 68.868 0.167 0.000 1.152 69 T HN -0.324 7.991 8.240 0.125 0.000 0.510 70 Q N 0.820 120.626 119.800 0.010 0.000 2.368 70 Q HA 0.290 4.632 4.340 0.003 0.000 0.237 70 Q C -1.082 174.923 176.000 0.008 0.000 0.987 70 Q CA -1.281 54.519 55.803 -0.004 0.000 0.896 70 Q CB -0.064 28.653 28.738 -0.035 0.000 1.241 70 Q HN 0.432 8.693 8.270 -0.016 0.000 0.485 71 P HA -0.124 4.316 4.420 0.033 0.000 0.259 71 P C -0.507 176.794 177.300 0.002 0.000 1.635 71 P CA 0.272 63.381 63.100 0.015 0.000 1.199 71 P CB -1.404 30.301 31.700 0.009 0.000 1.850 72 G N 3.550 112.353 108.800 0.004 0.000 2.186 72 G HA2 -0.235 3.726 3.960 0.002 0.000 0.130 72 G HA3 -0.235 3.714 3.960 -0.017 0.000 0.130 72 G C -1.468 173.395 174.900 -0.061 0.000 1.031 72 G CA -0.398 44.693 45.100 -0.015 0.000 0.697 72 G HN 0.034 8.317 8.290 0.023 0.020 0.494 73 S N 0.174 115.821 115.700 -0.088 0.000 2.548 73 S HA 0.271 4.618 4.470 -0.205 0.000 0.276 73 S C -1.181 173.230 174.600 -0.314 0.000 1.129 73 S CA -0.667 57.421 58.200 -0.187 0.000 0.931 73 S CB 1.125 64.229 63.200 -0.161 0.000 1.068 73 S HN -0.503 7.778 8.310 -0.048 0.000 0.480 74 L N 1.851 122.727 121.223 -0.579 0.000 2.872 74 L HA 0.292 4.085 4.340 -0.912 0.000 0.245 74 L C -1.001 174.788 176.870 -1.801 0.000 1.211 74 L CA -1.049 53.092 54.840 -1.165 0.000 1.013 74 L CB -0.804 40.436 42.059 -1.365 0.000 1.326 74 L HN 0.333 8.254 8.230 -0.515 0.000 0.525 75 Q N -0.236 119.008 119.800 -0.928 0.000 2.316 75 Q HA 0.553 4.462 4.340 -1.011 -0.175 0.264 75 Q C -0.850 174.983 176.000 -0.278 0.000 0.987 75 Q CA -0.925 54.465 55.803 -0.689 0.000 0.852 75 Q CB 2.606 31.115 28.738 -0.381 0.000 1.287 75 Q HN -0.803 7.027 8.270 -0.589 0.087 0.448 76 L N 4.954 126.169 121.223 -0.013 0.000 2.470 76 L HA 0.463 4.831 4.340 0.048 0.000 0.268 76 L C -1.765 175.182 176.870 0.128 0.000 0.964 76 L CA -0.755 54.169 54.840 0.141 0.000 0.839 76 L CB 3.989 46.257 42.059 0.348 0.000 1.276 76 L HN 0.016 8.274 8.230 0.046 0.000 0.403 77 T N 8.259 122.834 114.554 0.034 0.000 2.744 77 T HA 0.115 4.515 4.350 0.083 0.000 0.291 77 T C -1.084 173.617 174.700 0.002 0.000 0.957 77 T CA 0.109 62.216 62.100 0.012 0.000 1.002 77 T CB 0.573 69.355 68.868 -0.144 0.000 0.919 77 T HN 0.131 8.369 8.240 -0.004 0.000 0.468 78 V N 9.322 129.276 119.914 0.066 0.000 2.370 78 V HA 0.178 4.220 4.120 -0.129 0.000 0.279 78 V C -1.161 174.940 176.094 0.012 0.000 1.029 78 V CA -0.567 61.708 62.300 -0.041 0.000 0.870 78 V CB 1.005 32.789 31.823 -0.064 0.000 0.984 78 V HN 0.051 8.322 8.190 0.136 0.000 0.451 79 G N 3.905 112.666 108.800 -0.065 0.000 2.887 79 G HA2 0.035 4.088 3.960 0.155 0.000 0.277 79 G HA3 0.035 4.009 3.960 0.024 0.000 0.277 79 G C -2.060 172.811 174.900 -0.047 0.000 1.346 79 G CA -1.493 43.621 45.100 0.023 0.000 1.058 79 G HN 0.114 8.326 8.290 -0.130 0.000 0.535 80 N N -3.573 115.131 118.700 0.008 0.000 2.816 80 N HA -0.289 4.471 4.740 0.033 0.000 0.247 80 N C -1.514 174.002 175.510 0.010 0.000 1.100 80 N CA 0.611 53.672 53.050 0.017 0.000 0.687 80 N CB -0.548 37.957 38.487 0.029 0.000 1.003 80 N HN 0.095 8.503 8.380 0.048 0.000 0.554 81 L N -5.060 116.135 121.223 -0.047 0.000 2.335 81 L HA 0.253 4.547 4.340 -0.077 0.000 0.268 81 L C -0.451 176.390 176.870 -0.048 0.000 1.016 81 L CA -1.427 53.316 54.840 -0.162 0.000 0.805 81 L CB 2.256 44.032 42.059 -0.472 0.000 1.311 81 L HN -0.115 8.097 8.230 -0.030 0.000 0.456 82 K N 0.750 121.168 120.400 0.030 0.000 2.206 82 K HA 0.325 4.706 4.320 0.101 0.000 0.264 82 K C -2.418 174.268 176.600 0.143 0.000 0.967 82 K CA -3.568 52.817 56.287 0.164 0.000 0.844 82 K CB 1.137 33.813 32.500 0.293 0.000 1.099 82 K HN -0.305 7.915 8.250 -0.050 0.000 0.441 83 P HA -0.048 4.476 4.420 0.035 -0.083 0.272 83 P C -0.677 176.680 177.300 0.094 0.000 1.240 83 P CA -0.208 62.928 63.100 0.061 0.000 0.791 83 P CB 0.827 32.545 31.700 0.031 0.000 0.978 84 E N -5.545 114.700 120.200 0.074 0.000 2.199 84 E HA -0.546 3.841 4.350 0.063 0.000 0.208 84 E C -1.398 175.265 176.600 0.104 0.000 1.310 84 E CA 1.216 57.660 56.400 0.073 0.000 0.709 84 E CB -2.564 27.166 29.700 0.050 0.000 1.127 84 E HN 0.335 8.725 8.360 0.051 0.000 0.354 85 A N -2.829 120.092 122.820 0.167 0.000 2.517 85 A HA 0.304 4.684 4.320 0.100 0.000 0.297 85 A C -2.588 175.151 177.584 0.259 0.000 1.050 85 A CA -1.077 51.072 52.037 0.185 0.000 0.694 85 A CB 3.518 22.660 19.000 0.237 0.000 1.277 85 A HN -0.364 7.895 8.150 0.183 0.000 0.400 86 M N 3.929 123.598 119.600 0.115 0.000 2.188 86 M HA 0.004 4.612 4.480 0.213 0.000 0.354 86 M C -1.832 174.507 176.300 0.066 0.000 1.342 86 M CA 0.485 55.864 55.300 0.132 0.000 1.117 86 M CB 0.811 33.445 32.600 0.056 0.000 1.670 86 M HN 0.601 8.918 8.290 0.044 0.000 0.466 87 Y N 5.013 125.395 120.300 0.138 0.000 2.485 87 Y HA 0.573 5.295 4.550 0.029 -0.155 0.345 87 Y C -0.317 175.667 175.900 0.139 0.000 0.998 87 Y CA -1.637 56.523 58.100 0.101 0.000 1.059 87 Y CB 4.383 42.914 38.460 0.118 0.000 1.234 87 Y HN 0.585 9.137 8.280 0.453 0.000 0.461 88 T N 5.650 120.274 114.554 0.117 0.000 2.821 88 T HA 0.675 5.413 4.350 0.253 -0.237 0.307 88 T C -0.772 173.980 174.700 0.087 0.000 1.034 88 T CA -0.296 61.887 62.100 0.140 0.000 0.953 88 T CB 0.660 69.560 68.868 0.053 0.000 0.968 88 T HN 0.244 8.488 8.240 0.007 0.000 0.462 89 F N 7.046 127.112 119.950 0.192 0.000 2.399 89 F HA 0.740 5.647 4.527 0.293 -0.204 0.328 89 F C -0.419 175.470 175.800 0.149 0.000 1.084 89 F CA -1.148 56.977 58.000 0.208 0.000 1.053 89 F CB 2.279 41.382 39.000 0.171 0.000 1.209 89 F HN -0.179 8.513 8.300 0.653 0.000 0.502 90 R N -2.756 117.950 120.500 0.343 0.000 2.795 90 R HA 0.381 4.806 4.340 0.141 0.000 0.268 90 R C -1.748 174.649 176.300 0.161 0.000 1.041 90 R CA -0.945 55.281 56.100 0.210 0.000 0.927 90 R CB 4.792 35.191 30.300 0.165 0.000 1.235 90 R HN -0.134 8.386 8.270 0.417 0.000 0.463 91 V N -0.767 119.177 119.914 0.049 0.000 2.851 91 V HA 0.609 4.887 4.120 -0.014 -0.166 0.307 91 V C -2.298 173.812 176.094 0.027 0.000 1.129 91 V CA -0.974 61.276 62.300 -0.083 0.000 0.932 91 V CB 4.201 35.693 31.823 -0.551 0.000 1.024 91 V HN 0.389 8.603 8.190 0.040 0.000 0.426 92 V N 3.182 123.169 119.914 0.122 0.000 3.012 92 V HA 0.308 4.417 4.120 -0.019 0.000 0.307 92 V C -2.148 173.890 176.094 -0.092 0.000 1.166 92 V CA -1.417 60.908 62.300 0.042 0.000 0.974 92 V CB 4.923 36.805 31.823 0.099 0.000 1.040 92 V HN 0.279 8.576 8.190 0.178 0.000 0.428 93 A N 3.521 126.158 122.820 -0.305 0.000 2.260 93 A HA 0.384 4.142 4.320 -0.936 0.000 0.314 93 A C -1.584 175.757 177.584 -0.404 0.000 1.257 93 A CA -1.345 50.353 52.037 -0.566 0.000 0.871 93 A CB 1.903 20.595 19.000 -0.513 0.000 1.166 93 A HN 0.702 8.712 8.150 -0.234 0.000 0.522 94 Y N 4.801 124.955 120.300 -0.243 0.000 2.478 94 Y HA 0.118 4.638 4.550 -0.051 0.000 0.329 94 Y C -1.495 174.356 175.900 -0.082 0.000 0.967 94 Y CA -0.789 57.252 58.100 -0.098 0.000 1.255 94 Y CB 0.757 39.186 38.460 -0.052 0.000 1.103 94 Y HN -0.217 7.977 8.280 -0.142 0.000 0.497 95 N N 3.437 122.168 118.700 0.053 0.000 2.563 95 N HA 0.301 5.148 4.740 0.024 -0.093 0.288 95 N C 0.288 175.821 175.510 0.039 0.000 1.246 95 N CA -2.308 50.765 53.050 0.038 0.000 0.946 95 N CB 2.031 40.538 38.487 0.034 0.000 1.213 95 N HN -0.598 7.792 8.380 0.016 0.000 0.578 96 E N 0.787 120.952 120.200 -0.059 0.000 2.095 96 E HA -0.399 3.883 4.350 -0.114 0.000 0.212 96 E C 1.390 177.923 176.600 -0.112 0.000 1.044 96 E CA 3.057 59.355 56.400 -0.170 0.000 0.857 96 E CB -0.298 29.171 29.700 -0.385 0.000 0.764 96 E HN -0.283 8.036 8.360 -0.069 0.000 0.462 97 W N -2.259 119.050 121.300 0.015 0.000 2.311 97 W HA -0.291 4.377 4.660 0.013 0.000 0.326 97 W C 0.468 176.999 176.519 0.021 0.000 1.239 97 W CA 0.561 57.913 57.345 0.010 0.000 1.258 97 W CB 0.512 29.969 29.460 -0.005 0.000 1.165 97 W HN -0.241 7.869 8.180 -0.170 -0.032 0.466 98 G N -6.915 102.044 108.800 0.265 0.000 2.333 98 G HA2 0.021 4.119 3.960 0.229 0.000 0.288 98 G HA3 0.021 4.078 3.960 0.162 0.000 0.288 98 G C -3.205 171.674 174.900 -0.035 0.000 1.286 98 G CA -0.517 44.681 45.100 0.163 0.000 0.865 98 G HN -0.332 8.493 8.290 0.270 -0.372 0.506 99 P HA 0.229 4.335 4.420 -0.914 -0.235 0.269 99 P C -0.304 176.827 177.300 -0.281 0.000 1.263 99 P CA -0.555 62.170 63.100 -0.624 0.000 0.813 99 P CB -0.237 30.999 31.700 -0.774 0.000 0.868 100 G N 5.138 113.803 108.800 -0.225 0.000 2.529 100 G HA2 -0.105 3.799 3.960 -0.095 0.000 0.234 100 G HA3 -0.105 3.970 3.960 -0.094 -0.170 0.234 100 G C -0.657 174.172 174.900 -0.118 0.000 1.527 100 G CA -0.709 44.316 45.100 -0.124 0.000 1.062 100 G HN -0.373 7.756 8.290 -0.268 0.000 0.558 101 E N -0.373 119.781 120.200 -0.077 0.000 2.415 101 E HA -0.122 4.189 4.350 -0.065 0.000 0.263 101 E C -0.159 176.400 176.600 -0.067 0.000 0.995 101 E CA 0.507 56.870 56.400 -0.062 0.000 0.915 101 E CB 0.763 30.442 29.700 -0.035 0.000 0.951 101 E HN -0.357 7.967 8.360 -0.060 0.000 0.449 102 S N 4.988 120.646 115.700 -0.070 0.000 2.545 102 S HA -0.040 4.386 4.470 -0.074 0.000 0.275 102 S C 0.021 174.595 174.600 -0.044 0.000 1.299 102 S CA -0.710 57.448 58.200 -0.070 0.000 1.048 102 S CB 1.175 64.318 63.200 -0.095 0.000 0.938 102 S HN 0.103 8.371 8.310 -0.069 0.000 0.496 103 S N 3.842 119.522 115.700 -0.032 0.000 2.608 103 S HA 0.019 4.485 4.470 -0.006 0.000 0.261 103 S C -0.114 174.478 174.600 -0.013 0.000 1.314 103 S CA -0.134 58.056 58.200 -0.017 0.000 0.992 103 S CB 1.603 64.787 63.200 -0.028 0.000 0.935 103 S HN -0.204 8.086 8.310 -0.032 0.000 0.564 104 Q N 0.098 119.899 119.800 0.003 0.000 2.304 104 Q HA 0.195 4.533 4.340 -0.002 0.000 0.260 104 Q C -1.719 174.296 176.000 0.025 0.000 0.965 104 Q CA -1.916 53.892 55.803 0.009 0.000 0.898 104 Q CB 0.980 29.729 28.738 0.018 0.000 1.196 104 Q HN 0.414 8.690 8.270 0.009 0.000 0.402 105 P HA 0.030 4.632 4.420 0.067 -0.141 0.271 105 P C -0.999 176.345 177.300 0.073 0.000 1.233 105 P CA -0.238 62.890 63.100 0.047 0.000 0.764 105 P CB 0.262 31.973 31.700 0.017 0.000 0.825 106 I N -0.367 120.276 120.570 0.121 0.000 2.707 106 I HA 0.449 4.675 4.170 0.093 0.000 0.309 106 I C -1.340 174.886 176.117 0.183 0.000 1.001 106 I CA -1.845 59.534 61.300 0.130 0.000 1.129 106 I CB 2.684 40.759 38.000 0.125 0.000 1.308 106 I HN 0.127 8.429 8.210 0.154 0.000 0.466 107 K N 3.109 123.601 120.400 0.153 0.000 2.450 107 K HA 0.701 5.378 4.320 0.242 -0.212 0.257 107 K C -1.010 175.694 176.600 0.173 0.000 0.953 107 K CA -0.983 55.411 56.287 0.177 0.000 0.844 107 K CB 1.872 34.439 32.500 0.112 0.000 1.103 107 K HN 0.040 8.358 8.250 0.113 0.000 0.429 108 V N 5.049 125.117 119.914 0.256 0.000 2.540 108 V HA 0.180 4.362 4.120 0.105 0.000 0.302 108 V C -1.496 174.730 176.094 0.219 0.000 1.035 108 V CA -2.615 59.790 62.300 0.174 0.000 0.873 108 V CB 2.962 34.820 31.823 0.059 0.000 0.992 108 V HN 0.787 9.215 8.190 0.396 0.000 0.428 109 A N 8.262 131.161 122.820 0.132 0.000 2.260 109 A HA 0.362 4.962 4.320 0.202 -0.159 0.312 109 A C 0.170 177.806 177.584 0.087 0.000 1.321 109 A CA -1.461 50.656 52.037 0.134 0.000 0.928 109 A CB 0.564 19.617 19.000 0.087 0.000 1.158 109 A HN 0.350 8.552 8.150 0.086 0.000 0.542 110 T N 3.722 118.342 114.554 0.110 0.000 2.908 110 T HA -0.307 4.133 4.350 -0.037 -0.113 0.325 110 T C 0.318 175.015 174.700 -0.005 0.000 1.092 110 T CA 0.673 62.783 62.100 0.017 0.000 1.125 110 T CB 0.583 69.455 68.868 0.008 0.000 1.016 110 T HN -0.362 8.001 8.240 0.205 0.000 0.550 111 Q N 0.844 120.610 119.800 -0.056 0.000 2.421 111 Q HA 0.036 4.357 4.340 -0.032 0.000 0.255 111 Q C -0.948 175.036 176.000 -0.027 0.000 1.013 111 Q CA -0.673 55.101 55.803 -0.048 0.000 0.895 111 Q CB -0.643 28.046 28.738 -0.083 0.000 1.271 111 Q HN -0.327 7.763 8.270 -0.101 0.120 0.460 112 P HA -0.068 4.480 4.420 0.006 -0.125 0.270 112 P C -1.311 175.984 177.300 -0.009 0.000 1.242 112 P CA -0.079 63.019 63.100 -0.004 0.000 0.768 112 P CB -0.218 31.482 31.700 -0.001 0.000 0.820 113 E N 4.228 124.427 120.200 -0.003 0.000 2.155 113 E HA 0.066 4.412 4.350 -0.007 0.000 0.264 113 E C -0.393 176.210 176.600 0.005 0.000 0.886 113 E CA -1.250 55.149 56.400 -0.003 0.000 0.752 113 E CB 0.788 30.485 29.700 -0.005 0.000 1.133 113 E HN 0.049 8.411 8.360 0.004 0.000 0.414 114 S N 4.349 120.052 115.700 0.004 0.000 3.348 114 S HA -0.341 4.132 4.470 0.006 0.000 0.366 114 S C 0.188 174.794 174.600 0.010 0.000 0.953 114 S CA -0.297 57.907 58.200 0.007 0.000 1.255 114 S CB -0.204 63.001 63.200 0.009 0.000 0.906 114 S HN 0.506 8.817 8.310 0.001 0.000 0.495 115 G N -0.171 108.635 108.800 0.010 0.000 2.484 115 G HA2 0.004 3.973 3.960 0.016 0.000 0.235 115 G HA3 0.004 3.971 3.960 0.012 0.000 0.235 115 G C -0.665 174.242 174.900 0.012 0.000 1.282 115 G CA -1.349 43.759 45.100 0.013 0.000 0.857 115 G HN -0.332 7.964 8.290 0.007 -0.002 0.571 116 P HA -0.078 4.349 4.420 0.011 0.000 0.226 116 P C -0.498 176.808 177.300 0.010 0.000 1.153 116 P CA 0.178 63.285 63.100 0.012 0.000 0.777 116 P CB 0.487 32.195 31.700 0.014 0.000 0.794 117 S N -0.127 115.579 115.700 0.010 0.000 2.810 117 S HA -0.176 4.300 4.470 0.009 0.000 0.329 117 S C 0.350 174.955 174.600 0.007 0.000 1.231 117 S CA 0.016 58.222 58.200 0.009 0.000 1.042 117 S CB 0.488 63.694 63.200 0.008 0.000 0.756 117 S HN -0.361 7.902 8.310 0.011 0.053 0.504 118 S N 8.001 123.705 115.700 0.007 0.000 4.175 118 S HA -0.097 4.376 4.470 0.006 0.000 0.193 118 S C -0.005 174.598 174.600 0.005 0.000 1.373 118 S CA 0.440 58.643 58.200 0.006 0.000 0.908 118 S CB -0.857 62.347 63.200 0.006 0.000 1.547 118 S HN 0.466 8.780 8.310 0.007 0.000 0.440 119 G N 0.000 108.803 108.800 0.005 0.000 5.446 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 119 G CA 0.000 45.102 45.100 0.004 0.000 0.502 119 G HN 0.000 8.239 8.290 0.005 0.054 0.925