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 2dmz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGSD SSLFETYNVE LVRKDGQSLG IRIVGYVGTS HTGEASGIYV DATA SEQUENCE KSVIPGSAAY HNGHIQVNDK IVAVDGVNIQ GFANHDVVEV LRNAGQVVHL DATA SEQUENCE TLVRRKTSSS TSPLEPPSDR GTVSGPSSG 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 -0.005 0.000 0.244 1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N -0.759 114.937 115.700 -0.006 0.000 2.740 2 S HA 0.400 4.866 4.470 -0.007 0.000 0.300 2 S C -0.807 173.789 174.600 -0.008 0.000 1.147 2 S CA -0.550 57.646 58.200 -0.007 0.000 0.871 2 S CB 2.284 65.481 63.200 -0.006 0.000 1.173 2 S HN -0.063 8.243 8.310 -0.006 0.000 0.510 3 S N 1.270 116.965 115.700 -0.008 0.000 2.593 3 S HA 0.373 4.837 4.470 -0.009 0.000 0.297 3 S C 0.013 174.607 174.600 -0.010 0.000 1.112 3 S CA -0.422 57.773 58.200 -0.009 0.000 1.043 3 S CB 0.892 64.086 63.200 -0.010 0.000 1.054 3 S HN 0.102 8.407 8.310 -0.008 0.000 0.516 4 G N 1.111 109.905 108.800 -0.010 0.000 3.187 4 G HA2 0.101 4.054 3.960 -0.010 0.000 0.175 4 G HA3 0.101 4.055 3.960 -0.010 0.000 0.175 4 G C -1.342 173.551 174.900 -0.012 0.000 1.112 4 G CA 0.624 45.717 45.100 -0.011 0.000 0.821 4 G HN -0.099 8.185 8.290 -0.011 0.000 0.636 5 S N 0.774 116.467 115.700 -0.012 0.000 3.367 5 S HA -0.322 4.140 4.470 -0.013 0.000 0.375 5 S C -1.254 173.336 174.600 -0.016 0.000 0.962 5 S CA 0.707 58.899 58.200 -0.014 0.000 1.229 5 S CB -0.356 62.836 63.200 -0.014 0.000 0.905 5 S HN -0.081 8.222 8.310 -0.011 0.000 0.482 6 S N -0.341 115.350 115.700 -0.016 0.000 2.659 6 S HA 0.120 4.578 4.470 -0.021 0.000 0.312 6 S C 0.071 174.660 174.600 -0.019 0.000 1.114 6 S CA -0.158 58.031 58.200 -0.018 0.000 1.063 6 S CB 0.848 64.038 63.200 -0.017 0.000 0.996 6 S HN -0.466 7.829 8.310 -0.014 0.006 0.478 7 G N 3.947 112.734 108.800 -0.023 0.000 2.699 7 G HA2 -0.216 3.728 3.960 -0.027 0.000 0.686 7 G HA3 -0.216 3.732 3.960 -0.020 0.000 0.686 7 G C -1.811 173.076 174.900 -0.022 0.000 1.301 7 G CA -0.382 44.705 45.100 -0.023 0.000 0.816 7 G HN 0.115 8.390 8.290 -0.025 0.000 0.595 8 G N -2.415 106.372 108.800 -0.022 0.000 2.358 8 G HA2 -0.067 3.865 3.960 -0.015 0.000 0.303 8 G HA3 -0.067 3.974 3.960 -0.019 -0.092 0.303 8 G C -2.321 172.567 174.900 -0.020 0.000 1.537 8 G CA -0.530 44.559 45.100 -0.019 0.000 0.928 8 G HN -0.318 7.957 8.290 -0.024 0.000 0.656 9 S N -0.679 115.012 115.700 -0.015 0.000 2.817 9 S HA -0.214 4.248 4.470 -0.013 0.000 0.333 9 S C 0.756 175.345 174.600 -0.019 0.000 1.227 9 S CA 0.647 58.840 58.200 -0.013 0.000 1.027 9 S CB 0.612 63.808 63.200 -0.007 0.000 0.732 9 S HN -0.117 8.408 8.310 -0.012 -0.222 0.499 10 D N 3.073 123.460 120.400 -0.020 0.000 2.856 10 D HA -0.027 4.586 4.640 -0.046 0.000 0.242 10 D C -0.370 175.921 176.300 -0.015 0.000 1.226 10 D CA -0.484 53.498 54.000 -0.030 0.000 0.855 10 D CB -1.904 38.877 40.800 -0.032 0.000 1.065 10 D HN 0.412 8.772 8.370 -0.016 0.000 0.462 11 S N 0.153 115.850 115.700 -0.005 0.000 2.327 11 S HA -0.038 4.444 4.470 0.019 0.000 0.213 11 S C 0.803 175.421 174.600 0.031 0.000 1.032 11 S CA 1.811 60.019 58.200 0.014 0.000 0.960 11 S CB 0.979 64.186 63.200 0.013 0.000 0.900 11 S HN -0.360 7.828 8.310 -0.009 0.116 0.469 12 S N 3.366 119.080 115.700 0.023 0.000 3.158 12 S HA 0.143 4.674 4.470 0.101 0.000 0.215 12 S C -0.413 174.186 174.600 -0.001 0.000 1.359 12 S CA -0.794 57.436 58.200 0.051 0.000 0.974 12 S CB -0.275 62.956 63.200 0.051 0.000 1.336 12 S HN 0.191 8.506 8.310 0.009 0.000 0.488 13 L N 2.129 123.303 121.223 -0.082 0.000 2.079 13 L HA -0.244 3.950 4.340 -0.243 0.000 0.210 13 L C 0.170 176.778 176.870 -0.437 0.000 1.081 13 L CA 2.070 56.699 54.840 -0.351 0.000 0.752 13 L CB -0.251 41.424 42.059 -0.639 0.000 0.896 13 L HN -0.316 7.906 8.230 -0.014 0.000 0.433 14 F N -5.889 114.070 119.950 0.016 0.000 2.461 14 F HA 0.191 4.899 4.527 0.030 -0.163 0.332 14 F C -1.065 174.754 175.800 0.033 0.000 1.073 14 F CA -1.811 56.205 58.000 0.027 0.000 1.017 14 F CB 2.715 41.731 39.000 0.028 0.000 1.301 14 F HN -0.870 7.543 8.300 0.209 0.013 0.492 15 E N -1.261 119.097 120.200 0.263 0.000 2.246 15 E HA 0.383 4.822 4.350 0.148 0.000 0.266 15 E C -0.763 175.972 176.600 0.225 0.000 0.880 15 E CA -1.616 54.896 56.400 0.187 0.000 0.762 15 E CB 2.402 32.184 29.700 0.137 0.000 1.180 15 E HN 0.579 9.127 8.360 0.314 0.000 0.416 16 T N 5.559 120.202 114.554 0.149 0.000 2.882 16 T HA 0.737 5.332 4.350 0.014 -0.236 0.287 16 T C -0.384 174.411 174.700 0.158 0.000 0.992 16 T CA -0.329 61.816 62.100 0.074 0.000 1.076 16 T CB 1.432 70.291 68.868 -0.015 0.000 0.961 16 T HN 0.391 8.701 8.240 0.116 0.000 0.490 17 Y N 1.497 121.802 120.300 0.008 0.000 2.544 17 Y HA 0.229 4.784 4.550 0.009 0.000 0.342 17 Y C -2.863 173.053 175.900 0.027 0.000 1.062 17 Y CA -2.130 55.980 58.100 0.016 0.000 1.023 17 Y CB 1.831 40.304 38.460 0.021 0.000 1.308 17 Y HN 0.403 8.422 8.280 -0.435 0.000 0.457 18 N N 2.010 120.787 118.700 0.130 0.000 2.456 18 N HA 0.632 5.593 4.740 -0.003 -0.223 0.288 18 N C -0.667 174.990 175.510 0.244 0.000 1.059 18 N CA -0.507 52.598 53.050 0.091 0.000 0.946 18 N CB 2.438 40.933 38.487 0.013 0.000 1.150 18 N HN 0.013 8.498 8.380 0.173 0.000 0.479 19 V N 2.430 122.479 119.914 0.224 0.000 2.376 19 V HA 0.234 4.526 4.120 0.286 0.000 0.287 19 V C -1.555 174.615 176.094 0.127 0.000 1.015 19 V CA -2.182 60.257 62.300 0.233 0.000 0.834 19 V CB 1.501 33.467 31.823 0.238 0.000 1.001 19 V HN 0.546 8.787 8.190 0.144 0.036 0.428 20 E N 8.483 128.725 120.200 0.069 0.000 1.941 20 E HA 0.062 4.344 4.350 -0.397 -0.170 0.275 20 E C -1.026 175.478 176.600 -0.162 0.000 1.113 20 E CA -0.816 55.467 56.400 -0.195 0.000 0.878 20 E CB -0.558 29.010 29.700 -0.220 0.000 1.070 20 E HN 0.322 8.754 8.360 0.121 0.000 0.399 21 L N 6.359 127.498 121.223 -0.140 0.000 2.375 21 L HA 0.143 4.426 4.340 -0.096 0.000 0.271 21 L C -1.111 175.707 176.870 -0.087 0.000 1.107 21 L CA -0.307 54.478 54.840 -0.092 0.000 0.806 21 L CB 1.273 43.304 42.059 -0.046 0.000 1.146 21 L HN 0.401 8.443 8.230 -0.146 0.100 0.447 22 V N 0.729 120.612 119.914 -0.052 0.000 2.459 22 V HA 0.131 4.217 4.120 -0.056 0.000 0.295 22 V C -1.098 174.991 176.094 -0.007 0.000 1.029 22 V CA -1.832 60.444 62.300 -0.040 0.000 0.874 22 V CB 2.560 34.358 31.823 -0.042 0.000 0.985 22 V HN 0.176 8.344 8.190 -0.037 0.000 0.438 23 R N 7.902 128.396 120.500 -0.010 0.000 2.247 23 R HA 0.128 4.485 4.340 0.029 0.000 0.329 23 R C -0.659 175.643 176.300 0.003 0.000 1.014 23 R CA -1.165 54.939 56.100 0.008 0.000 0.907 23 R CB -0.323 29.979 30.300 0.003 0.000 1.146 23 R HN 0.254 8.509 8.270 -0.024 0.000 0.499 24 K N 2.473 122.878 120.400 0.008 0.000 2.218 24 K HA -0.235 4.075 4.320 -0.018 0.000 0.250 24 K C 0.209 176.808 176.600 -0.001 0.000 1.024 24 K CA 0.758 57.041 56.287 -0.006 0.000 0.842 24 K CB 0.516 33.010 32.500 -0.011 0.000 1.041 24 K HN 0.185 8.451 8.250 0.026 0.000 0.522 25 D N 0.217 120.614 120.400 -0.005 0.000 2.482 25 D HA -0.227 4.412 4.640 -0.003 0.000 0.244 25 D C 0.727 177.029 176.300 0.003 0.000 1.242 25 D CA 1.372 55.370 54.000 -0.002 0.000 1.097 25 D CB -1.805 38.992 40.800 -0.005 0.000 1.109 25 D HN 0.132 8.495 8.370 -0.011 0.000 0.510 26 G N 2.570 111.374 108.800 0.006 0.000 2.309 26 G HA2 -0.349 3.616 3.960 0.008 0.000 0.183 26 G HA3 -0.349 3.616 3.960 0.008 0.000 0.183 26 G C -1.249 173.661 174.900 0.017 0.000 1.063 26 G CA -0.274 44.832 45.100 0.010 0.000 0.768 26 G HN -0.031 8.242 8.290 0.005 0.020 0.490 27 Q N -0.761 119.052 119.800 0.021 0.000 2.416 27 Q HA 0.279 4.640 4.340 0.036 0.000 0.279 27 Q C -1.546 174.472 176.000 0.030 0.000 1.101 27 Q CA -1.432 54.392 55.803 0.035 0.000 0.830 27 Q CB 3.164 31.936 28.738 0.056 0.000 1.402 27 Q HN -0.573 7.707 8.270 0.017 0.000 0.445 28 S N 0.497 116.216 115.700 0.033 0.000 2.766 28 S HA 0.212 4.694 4.470 0.020 0.000 0.307 28 S C 0.739 175.355 174.600 0.028 0.000 1.121 28 S CA -1.050 57.164 58.200 0.024 0.000 0.980 28 S CB 1.876 65.086 63.200 0.017 0.000 1.159 28 S HN 0.128 8.461 8.310 0.039 0.000 0.546 29 L N 1.201 122.436 121.223 0.020 0.000 2.005 29 L HA -0.183 4.170 4.340 0.023 0.000 0.207 29 L C 0.859 177.743 176.870 0.022 0.000 1.072 29 L CA 2.253 57.105 54.840 0.020 0.000 0.744 29 L CB -0.201 41.866 42.059 0.014 0.000 0.895 29 L HN 0.095 8.335 8.230 0.017 0.000 0.433 30 G N -4.333 104.477 108.800 0.016 0.000 2.256 30 G HA2 -0.308 3.654 3.960 0.003 0.000 0.272 30 G HA3 -0.308 3.653 3.960 0.002 0.000 0.272 30 G C -1.027 173.885 174.900 0.020 0.000 1.076 30 G CA 0.392 45.497 45.100 0.009 0.000 0.882 30 G HN -0.109 8.190 8.290 0.015 0.000 0.497 31 I N -2.055 118.528 120.570 0.023 0.000 2.468 31 I HA 0.117 4.310 4.170 0.038 0.000 0.285 31 I C -1.264 174.871 176.117 0.029 0.000 1.039 31 I CA -1.481 59.838 61.300 0.030 0.000 1.074 31 I CB 2.493 40.511 38.000 0.029 0.000 1.228 31 I HN -0.506 7.715 8.210 0.019 0.000 0.436 32 R N 7.068 127.590 120.500 0.036 0.000 2.357 32 R HA 0.288 4.647 4.340 0.031 0.000 0.296 32 R C -1.182 175.148 176.300 0.050 0.000 1.052 32 R CA -2.046 54.077 56.100 0.038 0.000 0.988 32 R CB 0.853 31.175 30.300 0.037 0.000 1.025 32 R HN 0.074 8.368 8.270 0.040 0.000 0.469 33 I N -2.772 117.826 120.570 0.048 0.000 2.863 33 I HA 0.744 5.123 4.170 0.077 -0.162 0.311 33 I C -1.208 174.955 176.117 0.077 0.000 1.026 33 I CA -2.086 59.251 61.300 0.062 0.000 1.077 33 I CB 3.082 41.104 38.000 0.037 0.000 1.262 33 I HN 0.134 8.368 8.210 0.039 0.000 0.461 34 V N 2.044 122.032 119.914 0.124 0.000 2.789 34 V HA 0.304 4.458 4.120 0.057 0.000 0.311 34 V C -1.813 174.375 176.094 0.156 0.000 1.073 34 V CA -2.208 60.167 62.300 0.125 0.000 0.921 34 V CB 4.454 36.387 31.823 0.184 0.000 1.009 34 V HN 0.279 8.560 8.190 0.152 0.000 0.426 35 G N 5.118 113.948 108.800 0.051 0.000 2.428 35 G HA2 0.263 4.298 3.960 0.127 0.000 0.320 35 G HA3 0.263 4.480 3.960 0.016 -0.247 0.320 35 G C -1.527 173.380 174.900 0.012 0.000 1.098 35 G CA -0.837 44.300 45.100 0.061 0.000 0.984 35 G HN 0.080 8.363 8.290 -0.012 0.000 0.444 36 Y N 5.892 126.251 120.300 0.099 0.000 2.387 36 Y HA 0.116 4.694 4.550 0.048 0.000 0.330 36 Y C 0.391 176.329 175.900 0.063 0.000 1.133 36 Y CA 0.129 58.276 58.100 0.078 0.000 1.152 36 Y CB 2.438 40.960 38.460 0.103 0.000 1.215 36 Y HN -0.522 7.992 8.280 0.389 0.000 0.466 37 V N 2.627 122.654 119.914 0.189 0.000 3.484 37 V HA -0.023 4.167 4.120 0.117 0.000 0.252 37 V C -0.002 176.170 176.094 0.129 0.000 1.282 37 V CA 0.222 62.596 62.300 0.123 0.000 1.104 37 V CB 0.983 32.843 31.823 0.063 0.000 0.868 37 V HN 0.395 8.686 8.190 0.169 0.000 0.457 38 G N 1.910 110.811 108.800 0.169 0.000 2.438 38 G HA2 -0.303 3.745 3.960 0.146 0.000 0.272 38 G HA3 -0.303 3.749 3.960 0.110 -0.026 0.272 38 G C 0.037 174.988 174.900 0.086 0.000 0.991 38 G CA 0.170 45.347 45.100 0.128 0.000 1.348 38 G HN -0.304 8.123 8.290 0.228 0.000 0.483 39 T N -0.208 114.394 114.554 0.079 0.000 2.616 39 T HA -0.175 4.209 4.350 0.057 0.000 0.327 39 T C 0.464 175.205 174.700 0.068 0.000 1.049 39 T CA -0.128 62.011 62.100 0.064 0.000 1.022 39 T CB 1.042 69.944 68.868 0.057 0.000 1.009 39 T HN -0.350 7.943 8.240 0.088 0.000 0.535 40 S N -0.043 115.701 115.700 0.072 0.000 2.632 40 S HA 0.016 4.528 4.470 0.071 0.000 0.271 40 S C -0.132 174.563 174.600 0.157 0.000 1.260 40 S CA 0.769 59.023 58.200 0.090 0.000 1.010 40 S CB 0.381 63.631 63.200 0.083 0.000 0.965 40 S HN -0.022 8.327 8.310 0.064 0.000 0.534 41 H N -0.417 118.663 119.070 0.017 0.000 2.839 41 H HA -0.197 4.367 4.556 0.013 0.000 0.298 41 H C -1.810 173.528 175.328 0.016 0.000 1.224 41 H CA 0.621 56.678 56.048 0.015 0.000 1.144 41 H CB -0.812 28.958 29.762 0.013 0.000 1.372 41 H HN 0.419 8.756 8.280 0.096 0.000 0.408 42 T N -4.345 110.243 114.554 0.056 0.000 2.853 42 T HA 0.181 4.558 4.350 0.045 0.000 0.311 42 T C -0.536 174.173 174.700 0.015 0.000 1.307 42 T CA -1.767 60.361 62.100 0.047 0.000 1.019 42 T CB 2.368 71.280 68.868 0.073 0.000 1.264 42 T HN -0.599 7.648 8.240 0.039 0.016 0.497 43 G N 1.508 110.313 108.800 0.009 0.000 3.678 43 G HA2 0.159 4.114 3.960 -0.009 0.000 0.287 43 G HA3 0.159 4.113 3.960 -0.011 0.000 0.287 43 G C -0.431 174.464 174.900 -0.008 0.000 1.280 43 G CA -0.290 44.807 45.100 -0.005 0.000 1.118 43 G HN 0.311 8.611 8.290 0.017 0.000 0.563 44 E N 0.842 121.050 120.200 0.014 0.000 2.385 44 E HA 0.085 4.419 4.350 -0.027 0.000 0.254 44 E C -0.524 176.048 176.600 -0.047 0.000 1.228 44 E CA -0.542 55.863 56.400 0.009 0.000 0.956 44 E CB 1.310 31.081 29.700 0.117 0.000 1.116 44 E HN -0.338 7.948 8.360 0.032 0.093 0.507 45 A N 0.112 122.835 122.820 -0.161 0.000 2.373 45 A HA 0.201 4.473 4.320 -0.080 0.000 0.291 45 A C -1.579 176.003 177.584 -0.004 0.000 1.171 45 A CA -0.960 50.967 52.037 -0.184 0.000 0.922 45 A CB 2.126 20.850 19.000 -0.459 0.000 1.400 45 A HN 0.188 8.191 8.150 -0.244 0.000 0.474 46 S N -0.773 114.984 115.700 0.095 0.000 2.668 46 S HA 0.140 4.904 4.470 0.296 -0.117 0.277 46 S C -0.486 174.263 174.600 0.248 0.000 1.170 46 S CA -0.562 57.762 58.200 0.205 0.000 0.994 46 S CB 1.570 64.844 63.200 0.124 0.000 1.051 46 S HN 0.275 8.639 8.310 0.089 0.000 0.484 47 G N 2.145 111.129 108.800 0.307 0.000 2.369 47 G HA2 -0.097 3.895 3.960 0.053 0.000 0.295 47 G HA3 -0.097 3.835 3.960 -0.046 0.000 0.295 47 G C -2.401 172.570 174.900 0.119 0.000 1.298 47 G CA -0.251 44.915 45.100 0.110 0.000 0.940 47 G HN -0.450 8.067 8.290 0.378 0.000 0.536 48 I N 1.234 121.717 120.570 -0.145 0.000 2.352 48 I HA 0.708 5.209 4.170 0.110 -0.265 0.290 48 I C -0.715 175.219 176.117 -0.305 0.000 1.036 48 I CA -2.412 58.837 61.300 -0.085 0.000 1.336 48 I CB -0.968 36.979 38.000 -0.088 0.000 1.407 48 I HN 0.352 8.431 8.210 -0.218 0.000 0.497 49 Y N 5.540 125.878 120.300 0.063 0.000 2.536 49 Y HA 0.552 5.314 4.550 0.002 -0.211 0.347 49 Y C 0.162 176.093 175.900 0.053 0.000 1.000 49 Y CA -2.127 55.997 58.100 0.041 0.000 1.051 49 Y CB 3.919 42.403 38.460 0.041 0.000 1.259 49 Y HN -0.203 8.287 8.280 0.349 0.000 0.468 50 V N 3.114 123.137 119.914 0.181 0.000 2.377 50 V HA -0.117 4.242 4.120 0.095 -0.182 0.254 50 V C 0.557 176.731 176.094 0.133 0.000 1.060 50 V CA 1.570 63.944 62.300 0.122 0.000 1.068 50 V CB -0.833 31.046 31.823 0.093 0.000 1.113 50 V HN 0.194 8.490 8.190 0.177 0.000 0.484 51 K N 8.209 128.684 120.400 0.124 0.000 2.032 51 K HA -0.209 4.186 4.320 0.125 0.000 0.209 51 K C -0.003 176.644 176.600 0.078 0.000 1.048 51 K CA 2.285 58.636 56.287 0.105 0.000 0.927 51 K CB 0.406 32.956 32.500 0.083 0.000 0.712 51 K HN 0.234 8.554 8.250 0.117 0.000 0.441 52 S N -6.634 109.106 115.700 0.067 0.000 2.672 52 S HA 0.123 4.630 4.470 0.062 0.000 0.271 52 S C -2.668 171.966 174.600 0.057 0.000 1.171 52 S CA -0.401 57.834 58.200 0.057 0.000 0.817 52 S CB 3.232 66.457 63.200 0.041 0.000 1.150 52 S HN -0.772 7.578 8.310 0.067 0.000 0.478 53 V N 1.142 121.091 119.914 0.057 0.000 2.488 53 V HA 0.175 4.433 4.120 0.055 -0.105 0.293 53 V C -1.287 174.827 176.094 0.033 0.000 1.027 53 V CA -1.060 61.279 62.300 0.065 0.000 0.862 53 V CB 1.768 33.657 31.823 0.111 0.000 1.008 53 V HN 0.196 8.418 8.190 0.054 0.000 0.428 54 I N 8.543 129.113 120.570 0.000 0.000 2.668 54 I HA -0.027 4.105 4.170 -0.064 0.000 0.285 54 I C -1.156 174.875 176.117 -0.142 0.000 1.168 54 I CA -1.671 59.595 61.300 -0.056 0.000 1.424 54 I CB 0.064 38.038 38.000 -0.043 0.000 1.377 54 I HN -0.111 8.107 8.210 0.012 0.000 0.560 55 P HA -0.059 3.656 4.420 -1.176 0.000 0.271 55 P C -0.184 176.822 177.300 -0.491 0.000 1.218 55 P CA 0.229 62.929 63.100 -0.665 0.000 0.780 55 P CB 0.444 31.794 31.700 -0.583 0.000 0.901 56 G N 0.888 109.310 108.800 -0.631 0.000 2.176 56 G HA2 -0.317 3.504 3.960 -0.231 0.000 0.252 56 G HA3 -0.317 3.559 3.960 -0.140 0.000 0.252 56 G C -1.158 173.602 174.900 -0.233 0.000 1.024 56 G CA 0.120 45.038 45.100 -0.303 0.000 0.755 56 G HN 0.437 8.054 8.290 -1.122 0.000 0.507 57 S N -2.184 113.284 115.700 -0.386 0.000 2.715 57 S HA 0.315 4.940 4.470 0.035 -0.134 0.307 57 S C 0.088 174.667 174.600 -0.035 0.000 1.119 57 S CA -2.111 56.025 58.200 -0.107 0.000 0.937 57 S CB 2.710 65.885 63.200 -0.042 0.000 1.150 57 S HN -0.914 7.114 8.310 -0.432 0.023 0.521 58 A N 1.500 124.398 122.820 0.129 0.000 1.859 58 A HA -0.324 4.162 4.320 0.276 0.000 0.217 58 A C 1.622 179.263 177.584 0.095 0.000 1.198 58 A CA 3.688 55.818 52.037 0.156 0.000 0.629 58 A CB -0.455 18.593 19.000 0.080 0.000 0.830 58 A HN 0.011 8.220 8.150 0.099 0.000 0.446 59 A N -1.688 121.166 122.820 0.058 0.000 1.859 59 A HA -0.354 3.995 4.320 0.049 0.000 0.217 59 A C 1.429 179.051 177.584 0.063 0.000 1.198 59 A CA 3.047 55.119 52.037 0.058 0.000 0.629 59 A CB -0.986 18.051 19.000 0.062 0.000 0.830 59 A HN -0.529 7.651 8.150 0.049 0.000 0.446 60 Y N -0.419 119.826 120.300 -0.091 0.000 2.081 60 Y HA -0.545 3.975 4.550 -0.051 0.000 0.280 60 Y C 2.215 178.065 175.900 -0.083 0.000 1.163 60 Y CA 3.940 61.967 58.100 -0.123 0.000 1.135 60 Y CB -0.051 38.268 38.460 -0.235 0.000 0.970 60 Y HN -0.873 7.473 8.280 0.111 0.000 0.498 61 H N -3.017 116.127 119.070 0.123 0.000 2.290 61 H HA -0.372 4.190 4.556 0.010 0.000 0.298 61 H C 2.769 178.063 175.328 -0.057 0.000 1.087 61 H CA 3.021 59.085 56.048 0.026 0.000 1.291 61 H CB -0.104 29.696 29.762 0.064 0.000 1.369 61 H HN 0.152 8.234 8.280 -0.152 0.107 0.492 62 N N -1.403 117.344 118.700 0.078 0.000 2.036 62 N HA -0.331 4.368 4.740 -0.069 0.000 0.195 62 N C 0.706 176.228 175.510 0.020 0.000 1.037 62 N CA 2.139 55.166 53.050 -0.039 0.000 0.855 62 N CB 0.748 39.170 38.487 -0.108 0.000 1.033 62 N HN 0.017 8.467 8.380 0.116 0.000 0.423 63 G N -4.295 104.528 108.800 0.038 0.000 2.149 63 G HA2 -0.304 3.628 3.960 -0.047 0.000 0.235 63 G HA3 -0.304 3.681 3.960 0.041 0.000 0.235 63 G C -0.460 174.589 174.900 0.250 0.000 1.018 63 G CA 0.845 45.984 45.100 0.065 0.000 0.728 63 G HN -0.005 8.289 8.290 0.007 0.000 0.508 64 H N -2.069 117.008 119.070 0.012 0.000 2.521 64 H HA 0.043 4.610 4.556 0.019 0.000 0.267 64 H C -0.363 175.032 175.328 0.113 0.000 0.963 64 H CA 0.230 56.311 56.048 0.056 0.000 1.175 64 H CB 2.576 32.395 29.762 0.095 0.000 1.450 64 H HN -0.332 8.090 8.280 0.236 0.000 0.472 65 I N 0.721 121.428 120.570 0.228 0.000 2.315 65 I HA -0.145 4.146 4.170 0.202 0.000 0.291 65 I C -1.642 174.545 176.117 0.117 0.000 1.006 65 I CA 0.188 61.587 61.300 0.166 0.000 1.265 65 I CB -0.064 38.006 38.000 0.117 0.000 1.387 65 I HN -0.109 8.223 8.210 0.204 0.000 0.475 66 Q N 5.825 125.693 119.800 0.112 0.000 2.553 66 Q HA 0.352 4.747 4.340 0.090 0.000 0.293 66 Q C -1.289 174.767 176.000 0.094 0.000 1.038 66 Q CA -1.982 53.876 55.803 0.092 0.000 0.777 66 Q CB 3.298 32.081 28.738 0.075 0.000 1.487 66 Q HN -0.496 8.001 8.270 0.131 -0.149 0.426 67 V N -5.693 114.273 119.914 0.087 0.000 3.672 67 V HA -0.349 4.041 4.120 0.101 -0.210 0.301 67 V C 0.451 176.604 176.094 0.098 0.000 1.123 67 V CA 0.628 62.983 62.300 0.091 0.000 1.210 67 V CB 0.071 31.941 31.823 0.078 0.000 1.089 67 V HN 0.044 8.284 8.190 0.083 0.000 0.491 68 N N -3.560 115.205 118.700 0.108 0.000 2.758 68 N HA -0.432 4.366 4.740 0.097 0.000 0.248 68 N C -1.883 173.717 175.510 0.149 0.000 1.076 68 N CA 1.157 54.273 53.050 0.109 0.000 0.696 68 N CB -1.702 36.828 38.487 0.073 0.000 0.979 68 N HN 0.483 8.930 8.380 0.112 0.000 0.550 69 D N -2.369 118.139 120.400 0.180 0.000 2.671 69 D HA 0.133 4.850 4.640 0.128 0.000 0.232 69 D C -2.235 174.092 176.300 0.045 0.000 1.114 69 D CA -0.319 53.756 54.000 0.125 0.000 0.858 69 D CB 3.868 44.722 40.800 0.090 0.000 1.544 69 D HN -0.372 8.117 8.370 0.198 0.000 0.471 70 K N 2.602 122.925 120.400 -0.127 0.000 2.316 70 K HA 0.460 4.488 4.320 -0.773 -0.172 0.267 70 K C -0.780 175.613 176.600 -0.344 0.000 1.025 70 K CA -1.148 54.860 56.287 -0.464 0.000 0.896 70 K CB 1.447 33.628 32.500 -0.531 0.000 1.124 70 K HN 0.209 8.417 8.250 -0.070 0.000 0.451 71 I N 6.992 127.367 120.570 -0.324 0.000 2.396 71 I HA -0.031 4.165 4.170 -0.231 -0.165 0.289 71 I C 0.001 175.966 176.117 -0.253 0.000 1.056 71 I CA 0.546 61.700 61.300 -0.244 0.000 1.365 71 I CB -0.326 37.568 38.000 -0.177 0.000 1.407 71 I HN 0.050 8.041 8.210 -0.365 0.000 0.509 72 V N 3.175 122.949 119.914 -0.233 0.000 3.431 72 V HA 0.276 4.268 4.120 -0.214 0.000 0.253 72 V C -1.441 174.524 176.094 -0.214 0.000 1.184 72 V CA -1.419 60.754 62.300 -0.213 0.000 1.104 72 V CB 1.039 32.749 31.823 -0.189 0.000 0.799 72 V HN 0.423 8.474 8.190 -0.231 0.000 0.462 73 A N -3.518 119.178 122.820 -0.207 0.000 2.577 73 A HA 0.560 4.963 4.320 -0.271 -0.245 0.297 73 A C -2.685 174.799 177.584 -0.166 0.000 1.060 73 A CA -0.432 51.480 52.037 -0.208 0.000 0.697 73 A CB 3.191 22.087 19.000 -0.173 0.000 1.281 73 A HN -0.725 7.306 8.150 -0.199 0.000 0.402 74 V N 2.249 122.066 119.914 -0.161 0.000 2.378 74 V HA 0.246 4.316 4.120 -0.083 0.000 0.288 74 V C -0.568 175.490 176.094 -0.059 0.000 1.016 74 V CA -1.012 61.228 62.300 -0.100 0.000 0.840 74 V CB 1.375 33.142 31.823 -0.094 0.000 0.994 74 V HN 0.580 8.543 8.190 -0.210 0.102 0.431 75 D N 4.820 125.213 120.400 -0.011 0.000 2.811 75 D HA -0.380 4.428 4.640 0.117 -0.098 0.231 75 D C -0.210 176.103 176.300 0.021 0.000 1.157 75 D CA 1.048 55.072 54.000 0.039 0.000 0.716 75 D CB -1.737 39.072 40.800 0.016 0.000 1.077 75 D HN 0.995 9.264 8.370 -0.005 0.098 0.428 76 G N -5.662 103.126 108.800 -0.020 0.000 2.254 76 G HA2 -0.412 3.515 3.960 -0.054 0.000 0.225 76 G HA3 -0.412 3.535 3.960 -0.021 0.000 0.225 76 G C -0.202 174.651 174.900 -0.078 0.000 1.003 76 G CA -0.298 44.777 45.100 -0.043 0.000 0.622 76 G HN -0.116 8.132 8.290 -0.033 0.022 0.507 77 V N 3.949 123.803 119.914 -0.100 0.000 2.409 77 V HA -0.250 3.798 4.120 -0.120 0.000 0.270 77 V C -0.913 174.999 176.094 -0.303 0.000 1.019 77 V CA 1.022 63.222 62.300 -0.167 0.000 1.066 77 V CB -0.187 31.541 31.823 -0.157 0.000 1.021 77 V HN 0.088 8.033 8.190 -0.078 0.198 0.476 78 N N 7.937 126.461 118.700 -0.295 0.000 2.454 78 N HA -0.145 4.430 4.740 -0.275 0.000 0.285 78 N C 0.083 175.168 175.510 -0.708 0.000 1.233 78 N CA 0.356 53.206 53.050 -0.334 0.000 1.036 78 N CB -0.327 38.062 38.487 -0.163 0.000 1.423 78 N HN 0.289 8.553 8.380 -0.193 0.000 0.495 79 I N -0.843 119.258 120.570 -0.781 0.000 3.749 79 I HA 0.008 2.607 4.170 -2.619 0.000 0.314 79 I C 0.875 176.786 176.117 -0.344 0.000 1.267 79 I CA -0.021 60.646 61.300 -1.055 0.000 1.169 79 I CB -0.231 37.404 38.000 -0.608 0.000 1.009 79 I HN -0.038 7.844 8.210 -0.520 0.016 0.444 80 Q N 2.682 122.346 119.800 -0.227 0.000 2.028 80 Q HA -0.434 3.833 4.340 -0.122 0.000 0.213 80 Q C 0.887 176.902 176.000 0.024 0.000 1.017 80 Q CA 3.320 59.071 55.803 -0.087 0.000 0.875 80 Q CB -0.349 28.354 28.738 -0.058 0.000 0.962 80 Q HN -0.397 7.592 8.270 -0.287 0.110 0.413 81 G N -5.148 103.746 108.800 0.157 0.000 4.294 81 G HA2 0.137 4.159 3.960 0.104 0.000 0.301 81 G HA3 0.137 4.181 3.960 0.141 0.000 0.301 81 G C -1.070 174.015 174.900 0.309 0.000 1.321 81 G CA -0.771 44.438 45.100 0.180 0.000 1.190 81 G HN 0.075 8.481 8.290 0.193 0.000 0.600 82 F N 0.738 120.655 119.950 -0.055 0.000 2.457 82 F HA 0.180 4.676 4.527 -0.052 0.000 0.330 82 F C -0.886 174.846 175.800 -0.114 0.000 1.069 82 F CA -1.823 56.135 58.000 -0.070 0.000 1.009 82 F CB 2.753 41.712 39.000 -0.068 0.000 1.276 82 F HN -0.505 7.847 8.300 0.327 0.144 0.492 83 A N -0.437 122.330 122.820 -0.087 0.000 2.320 83 A HA 0.329 4.541 4.320 -0.181 0.000 0.334 83 A C -0.108 177.248 177.584 -0.380 0.000 1.147 83 A CA -1.820 50.019 52.037 -0.331 0.000 0.820 83 A CB 2.325 20.911 19.000 -0.691 0.000 1.218 83 A HN 0.103 8.168 8.150 -0.142 0.000 0.482 84 N N 1.960 120.479 118.700 -0.303 0.000 2.073 84 N HA -0.541 4.160 4.740 -0.064 0.000 0.199 84 N C 1.497 176.931 175.510 -0.127 0.000 1.023 84 N CA 4.273 57.236 53.050 -0.145 0.000 0.880 84 N CB -0.605 37.846 38.487 -0.059 0.000 1.052 84 N HN 0.710 8.941 8.380 -0.248 0.000 0.449 85 H N -4.449 114.641 119.070 0.034 0.000 2.353 85 H HA -0.221 4.350 4.556 0.026 0.000 0.300 85 H C 1.870 177.222 175.328 0.040 0.000 1.090 85 H CA 2.953 59.016 56.048 0.026 0.000 1.327 85 H CB -0.728 29.039 29.762 0.007 0.000 1.383 85 H HN 0.234 8.130 8.280 -0.647 -0.005 0.508 86 D N 0.341 120.720 120.400 -0.035 0.000 2.178 86 D HA -0.202 4.734 4.640 0.150 -0.207 0.201 86 D C 2.594 179.008 176.300 0.190 0.000 0.980 86 D CA 2.904 56.959 54.000 0.091 0.000 0.842 86 D CB -0.432 40.323 40.800 -0.076 0.000 0.948 86 D HN 0.274 8.207 8.370 -0.598 0.078 0.472 87 V N 0.378 120.367 119.914 0.125 0.000 2.488 87 V HA -0.376 3.838 4.120 0.156 0.000 0.246 87 V C 1.521 177.656 176.094 0.070 0.000 1.046 87 V CA 4.079 66.444 62.300 0.109 0.000 1.053 87 V CB 0.331 32.180 31.823 0.043 0.000 0.679 87 V HN 0.104 8.179 8.190 0.023 0.129 0.458 88 V N 1.089 121.042 119.914 0.064 0.000 2.255 88 V HA -0.674 3.471 4.120 0.042 0.000 0.247 88 V C 1.606 177.736 176.094 0.059 0.000 1.051 88 V CA 5.092 67.426 62.300 0.056 0.000 1.018 88 V CB -0.362 31.499 31.823 0.064 0.000 0.641 88 V HN -0.234 7.902 8.190 0.061 0.091 0.445 89 E N -0.945 119.302 120.200 0.077 0.000 2.118 89 E HA -0.395 3.988 4.350 0.054 0.000 0.195 89 E C 2.355 178.994 176.600 0.065 0.000 0.992 89 E CA 3.175 59.616 56.400 0.069 0.000 0.804 89 E CB -0.743 29.004 29.700 0.078 0.000 0.741 89 E HN -0.530 7.887 8.360 0.095 0.000 0.458 90 V N 0.869 120.832 119.914 0.081 0.000 2.287 90 V HA -0.526 3.635 4.120 0.069 0.000 0.248 90 V C 1.917 178.030 176.094 0.031 0.000 1.053 90 V CA 4.610 66.948 62.300 0.064 0.000 1.027 90 V CB -0.083 31.776 31.823 0.061 0.000 0.646 90 V HN -0.954 7.205 8.190 0.103 0.093 0.447 91 L N -1.610 119.628 121.223 0.025 0.000 2.012 91 L HA -0.334 4.008 4.340 0.003 0.000 0.210 91 L C 2.461 179.340 176.870 0.015 0.000 1.073 91 L CA 2.949 57.797 54.840 0.013 0.000 0.748 91 L CB -0.652 41.416 42.059 0.013 0.000 0.891 91 L HN -0.533 7.717 8.230 0.033 0.000 0.431 92 R N -3.803 116.710 120.500 0.022 0.000 2.081 92 R HA -0.351 3.999 4.340 0.016 0.000 0.235 92 R C 1.945 178.256 176.300 0.018 0.000 1.131 92 R CA 2.913 59.025 56.100 0.020 0.000 0.960 92 R CB -0.147 30.168 30.300 0.024 0.000 0.856 92 R HN -0.512 7.775 8.270 0.029 0.000 0.436 93 N N -2.402 116.312 118.700 0.023 0.000 2.166 93 N HA -0.168 4.584 4.740 0.020 0.000 0.186 93 N C 0.314 175.833 175.510 0.015 0.000 1.019 93 N CA 1.774 54.837 53.050 0.022 0.000 0.856 93 N CB 0.480 38.986 38.487 0.031 0.000 0.993 93 N HN -0.319 8.004 8.380 0.029 0.074 0.426 94 A N -0.149 122.677 122.820 0.011 0.000 2.555 94 A HA -0.180 4.142 4.320 0.004 0.000 0.233 94 A C -0.619 176.964 177.584 -0.002 0.000 1.060 94 A CA 0.941 52.979 52.037 0.002 0.000 0.759 94 A CB 0.575 19.572 19.000 -0.005 0.000 0.995 94 A HN -0.410 7.652 8.150 0.013 0.096 0.506 95 G N -0.587 108.209 108.800 -0.007 0.000 2.641 95 G HA2 0.122 4.079 3.960 -0.005 0.000 0.239 95 G HA3 0.122 4.077 3.960 -0.009 0.000 0.239 95 G C -0.207 174.680 174.900 -0.022 0.000 1.402 95 G CA -0.433 44.660 45.100 -0.010 0.000 1.046 95 G HN -0.022 8.263 8.290 -0.007 0.000 0.565 96 Q N -1.291 118.495 119.800 -0.024 0.000 1.985 96 Q HA -0.287 4.037 4.340 -0.026 0.000 0.207 96 Q C -0.038 175.924 176.000 -0.063 0.000 0.996 96 Q CA 2.179 57.962 55.803 -0.034 0.000 0.851 96 Q CB -0.082 28.638 28.738 -0.030 0.000 0.921 96 Q HN 0.071 8.330 8.270 -0.018 0.000 0.418 97 V N -0.181 119.685 119.914 -0.081 0.000 2.390 97 V HA -0.187 3.944 4.120 -0.187 -0.123 0.260 97 V C -0.349 175.635 176.094 -0.184 0.000 1.043 97 V CA 0.369 62.573 62.300 -0.160 0.000 1.047 97 V CB -1.192 30.542 31.823 -0.149 0.000 1.066 97 V HN -0.256 7.899 8.190 -0.058 0.000 0.481 98 V N 9.294 129.090 119.914 -0.198 0.000 2.313 98 V HA 0.159 4.226 4.120 -0.089 0.000 0.278 98 V C -1.481 174.515 176.094 -0.164 0.000 1.017 98 V CA -1.102 61.118 62.300 -0.133 0.000 0.823 98 V CB 0.235 32.018 31.823 -0.067 0.000 1.010 98 V HN -0.039 8.036 8.190 -0.193 0.000 0.443 99 H N 9.067 128.124 119.070 -0.021 0.000 2.908 99 H HA 0.165 4.829 4.556 -0.011 -0.115 0.269 99 H C -0.541 174.760 175.328 -0.044 0.000 1.303 99 H CA -1.045 54.990 56.048 -0.023 0.000 1.341 99 H CB -0.513 29.236 29.762 -0.021 0.000 1.519 99 H HN 0.591 8.875 8.280 0.007 0.000 0.505 100 L N 5.644 126.902 121.223 0.057 0.000 2.380 100 L HA 0.084 4.403 4.340 -0.036 0.000 0.273 100 L C -0.770 176.053 176.870 -0.079 0.000 1.138 100 L CA -0.813 54.016 54.840 -0.019 0.000 0.832 100 L CB 0.810 42.855 42.059 -0.023 0.000 1.124 100 L HN 0.607 8.784 8.230 0.056 0.087 0.454 101 T N 9.365 123.835 114.554 -0.140 0.000 2.801 101 T HA 0.357 4.735 4.350 -0.243 -0.173 0.306 101 T C -1.041 173.475 174.700 -0.306 0.000 1.020 101 T CA 0.193 62.163 62.100 -0.217 0.000 0.948 101 T CB 0.088 68.857 68.868 -0.166 0.000 0.962 101 T HN 0.919 9.084 8.240 -0.126 0.000 0.465 102 L N 6.471 127.376 121.223 -0.531 0.000 2.319 102 L HA 0.842 5.154 4.340 -0.333 -0.171 0.267 102 L C -1.866 174.713 176.870 -0.486 0.000 1.011 102 L CA -1.389 53.141 54.840 -0.518 0.000 0.818 102 L CB 3.582 45.322 42.059 -0.532 0.000 1.316 102 L HN 0.322 8.105 8.230 -0.745 0.000 0.432 103 V N 0.181 119.965 119.914 -0.217 0.000 2.532 103 V HA 0.642 5.021 4.120 0.046 -0.231 0.294 103 V C -2.079 174.056 176.094 0.069 0.000 1.036 103 V CA -1.908 60.365 62.300 -0.044 0.000 0.876 103 V CB 2.204 33.965 31.823 -0.104 0.000 1.012 103 V HN -0.186 7.884 8.190 -0.200 0.000 0.432 104 R N 6.810 127.464 120.500 0.256 0.000 2.732 104 R HA 0.467 4.955 4.340 0.247 0.000 0.278 104 R C -1.349 175.194 176.300 0.405 0.000 0.976 104 R CA -2.412 53.862 56.100 0.291 0.000 0.963 104 R CB 3.166 33.616 30.300 0.250 0.000 1.150 104 R HN -0.311 8.162 8.270 0.339 0.000 0.478 105 R N 1.527 122.308 120.500 0.467 0.000 2.484 105 R HA -0.186 4.215 4.340 0.101 0.000 0.293 105 R C -0.037 176.294 176.300 0.052 0.000 1.023 105 R CA 0.562 56.795 56.100 0.223 0.000 1.037 105 R CB -0.131 30.228 30.300 0.099 0.000 0.951 105 R HN 0.393 8.915 8.270 0.421 0.000 0.418 106 K N 6.464 126.843 120.400 -0.035 0.000 2.188 106 K HA -0.070 4.254 4.320 0.006 0.000 0.246 106 K C 0.081 176.653 176.600 -0.047 0.000 1.026 106 K CA 1.324 57.593 56.287 -0.029 0.000 0.871 106 K CB 0.275 32.748 32.500 -0.046 0.000 1.042 106 K HN -0.122 8.056 8.250 -0.120 0.000 0.509 107 T N -3.599 110.933 114.554 -0.037 0.000 4.141 107 T HA -0.365 3.965 4.350 -0.034 0.000 0.352 107 T C -1.357 173.326 174.700 -0.028 0.000 0.756 107 T CA 1.511 63.588 62.100 -0.037 0.000 1.958 107 T CB -1.422 67.417 68.868 -0.048 0.000 1.848 107 T HN 0.462 8.683 8.240 -0.031 0.000 0.872 108 S N -0.986 114.701 115.700 -0.022 0.000 2.745 108 S HA 0.328 4.790 4.470 -0.014 0.000 0.306 108 S C -0.550 174.036 174.600 -0.023 0.000 1.137 108 S CA -1.562 56.629 58.200 -0.015 0.000 0.900 108 S CB 2.089 65.291 63.200 0.003 0.000 1.176 108 S HN -0.440 7.856 8.310 -0.024 0.000 0.520 109 S N 0.606 116.294 115.700 -0.020 0.000 2.399 109 S HA -0.240 4.215 4.470 -0.026 0.000 0.235 109 S C 0.608 175.181 174.600 -0.044 0.000 1.063 109 S CA 1.475 59.658 58.200 -0.028 0.000 1.070 109 S CB -0.064 63.122 63.200 -0.023 0.000 0.904 109 S HN 0.130 8.433 8.310 -0.012 0.000 0.456 110 S N 1.130 116.796 115.700 -0.056 0.000 2.555 110 S HA -0.097 4.310 4.470 -0.105 0.000 0.264 110 S C -0.118 174.436 174.600 -0.078 0.000 1.378 110 S CA 1.522 59.669 58.200 -0.089 0.000 0.996 110 S CB 0.553 63.685 63.200 -0.113 0.000 0.869 110 S HN -0.184 8.086 8.310 -0.044 0.013 0.546 111 T N 0.770 115.267 114.554 -0.094 0.000 2.902 111 T HA 0.027 4.342 4.350 -0.058 0.000 0.283 111 T C 0.147 174.806 174.700 -0.069 0.000 1.009 111 T CA -0.630 61.426 62.100 -0.073 0.000 1.051 111 T CB 0.991 69.815 68.868 -0.073 0.000 0.999 111 T HN -0.020 8.145 8.240 -0.125 0.000 0.474 112 S N 6.651 122.322 115.700 -0.049 0.000 2.542 112 S HA -0.046 4.402 4.470 -0.037 0.000 0.287 112 S C -0.857 173.717 174.600 -0.042 0.000 1.315 112 S CA -0.122 58.055 58.200 -0.039 0.000 1.037 112 S CB -0.530 62.653 63.200 -0.030 0.000 0.822 112 S HN 0.075 8.359 8.310 -0.044 0.000 0.513 113 P HA 0.028 4.427 4.420 -0.035 0.000 0.296 113 P C -0.264 177.026 177.300 -0.017 0.000 1.295 113 P CA -0.592 62.494 63.100 -0.023 0.000 0.754 113 P CB 0.759 32.456 31.700 -0.005 0.000 1.311 114 L N -1.990 119.229 121.223 -0.007 0.000 2.265 114 L HA 0.159 4.494 4.340 -0.008 0.000 0.195 114 L C 0.377 177.246 176.870 -0.001 0.000 1.083 114 L CA 1.358 56.196 54.840 -0.004 0.000 0.798 114 L CB 0.057 42.117 42.059 0.003 0.000 0.989 114 L HN -0.266 7.964 8.230 -0.000 0.000 0.472 115 E N -0.777 119.425 120.200 0.003 0.000 3.374 115 E HA 0.274 4.624 4.350 -0.000 0.000 0.223 115 E C -2.148 174.455 176.600 0.004 0.000 1.210 115 E CA -2.671 53.730 56.400 0.002 0.000 0.987 115 E CB 0.274 29.976 29.700 0.003 0.000 1.322 115 E HN -0.292 8.072 8.360 0.006 0.000 0.404 116 P HA 0.265 4.690 4.420 0.008 0.000 0.271 116 P C -2.033 175.268 177.300 0.002 0.000 1.218 116 P CA -0.913 62.189 63.100 0.004 0.000 0.780 116 P CB -0.233 31.466 31.700 -0.001 0.000 0.901 117 P HA 0.135 4.556 4.420 0.002 0.000 0.273 117 P C -1.534 175.765 177.300 -0.001 0.000 1.250 117 P CA -0.453 62.648 63.100 0.002 0.000 0.793 117 P CB 0.978 32.681 31.700 0.005 0.000 1.011 118 S N -0.017 115.682 115.700 -0.002 0.000 2.526 118 S HA 0.184 4.651 4.470 -0.005 0.000 0.293 118 S C -0.681 173.917 174.600 -0.003 0.000 1.092 118 S CA -0.731 57.467 58.200 -0.003 0.000 0.980 118 S CB 2.693 65.891 63.200 -0.004 0.000 1.048 118 S HN 0.031 8.340 8.310 -0.001 0.000 0.483 119 D N 5.065 125.462 120.400 -0.005 0.000 2.517 119 D HA 0.061 4.699 4.640 -0.003 0.000 0.220 119 D C -0.622 175.675 176.300 -0.004 0.000 1.158 119 D CA -0.154 53.843 54.000 -0.005 0.000 0.992 119 D CB -0.564 40.232 40.800 -0.006 0.000 1.058 119 D HN 0.093 8.460 8.370 -0.006 0.000 0.516 120 R N 2.311 122.809 120.500 -0.003 0.000 2.490 120 R HA 0.123 4.461 4.340 -0.003 0.000 0.280 120 R C 1.326 177.624 176.300 -0.003 0.000 1.077 120 R CA -0.489 55.609 56.100 -0.003 0.000 1.065 120 R CB 0.328 30.627 30.300 -0.002 0.000 1.003 120 R HN -0.537 7.701 8.270 -0.002 0.031 0.470 121 G N 2.123 110.921 108.800 -0.003 0.000 3.709 121 G HA2 0.018 3.976 3.960 -0.003 0.000 0.272 121 G HA3 0.018 3.976 3.960 -0.003 0.000 0.272 121 G C -0.865 174.034 174.900 -0.002 0.000 1.259 121 G CA -0.805 44.293 45.100 -0.003 0.000 1.512 121 G HN 0.304 8.592 8.290 -0.003 0.000 0.625 122 T N -1.188 113.365 114.554 -0.002 0.000 3.608 122 T HA -0.538 3.811 4.350 -0.001 0.000 0.368 122 T C -0.473 174.226 174.700 -0.001 0.000 0.763 122 T CA 0.415 62.514 62.100 -0.001 0.000 1.845 122 T CB -0.248 68.620 68.868 -0.001 0.000 1.816 122 T HN -0.580 7.568 8.240 -0.002 0.091 0.704 123 V N 0.139 120.052 119.914 -0.002 0.000 2.607 123 V HA 0.043 4.163 4.120 -0.002 0.000 0.289 123 V C 0.671 176.764 176.094 -0.001 0.000 1.053 123 V CA -0.362 61.937 62.300 -0.002 0.000 0.996 123 V CB 1.192 33.014 31.823 -0.002 0.000 0.995 123 V HN -0.507 7.662 8.190 -0.002 0.020 0.476 124 S N 8.392 124.091 115.700 -0.001 0.000 2.699 124 S HA 0.089 4.558 4.470 -0.001 0.000 0.251 124 S C 0.003 174.602 174.600 -0.001 0.000 1.179 124 S CA -0.990 57.209 58.200 -0.001 0.000 1.200 124 S CB -1.304 61.895 63.200 -0.001 0.000 0.848 124 S HN 0.374 8.683 8.310 -0.001 0.000 0.472 125 G N 1.882 110.681 108.800 -0.002 0.000 2.627 125 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.214 125 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.214 125 G C -1.968 172.930 174.900 -0.002 0.000 1.331 125 G CA -0.507 44.592 45.100 -0.002 0.000 0.891 125 G HN -0.908 7.283 8.290 -0.002 0.099 0.539 126 P HA 0.094 4.512 4.420 -0.002 0.000 0.239 126 P C -0.436 176.863 177.300 -0.002 0.000 1.184 126 P CA 0.197 63.296 63.100 -0.002 0.000 0.760 126 P CB -0.033 31.666 31.700 -0.002 0.000 0.884 127 S N -1.742 113.957 115.700 -0.002 0.000 2.440 127 S HA -0.250 4.220 4.470 -0.001 0.000 0.240 127 S C 0.530 175.129 174.600 -0.001 0.000 1.014 127 S CA 1.831 60.030 58.200 -0.001 0.000 0.980 127 S CB -0.146 63.053 63.200 -0.001 0.000 0.775 127 S HN 0.060 8.262 8.310 -0.002 0.108 0.499 128 S N -0.539 115.160 115.700 -0.002 0.000 2.618 128 S HA 0.108 4.577 4.470 -0.002 0.000 0.277 128 S C -1.040 173.559 174.600 -0.002 0.000 1.138 128 S CA -0.901 57.298 58.200 -0.002 0.000 0.844 128 S CB 0.920 64.119 63.200 -0.002 0.000 1.127 128 S HN -0.844 7.409 8.310 -0.002 0.056 0.474 129 G N 0.000 108.799 108.800 -0.002 0.000 5.446 129 G HA2 0.000 nan 3.960 nan 0.000 0.244 129 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 129 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 129 G HN 0.000 8.289 8.290 -0.002 0.000 0.925