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 2ed0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDPP WAPRSYLEKV VAIYDYTKDK EDELSFQEGA IIYVIKKNDD DATA SEQUENCE GWYEGVMNGV TGLFPGNYVE SISGPSSG 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 0.000 1 G HA3 0.000 3.918 3.960 -0.071 0.000 0.000 1 G C 0.000 174.860 174.900 -0.067 0.000 0.000 1 G CA 0.000 45.048 45.100 -0.086 0.000 0.000 2 S N 1.655 117.314 115.700 -0.069 0.000 2.612 2 S HA 0.014 4.459 4.470 -0.042 0.000 0.253 2 S C 0.051 174.633 174.600 -0.031 0.000 1.346 2 S CA 0.028 58.202 58.200 -0.044 0.000 0.976 2 S CB 0.931 64.111 63.200 -0.034 0.000 0.949 2 S HN -0.008 8.249 8.310 -0.089 0.000 0.584 3 S N 1.568 117.255 115.700 -0.020 0.000 2.498 3 S HA 0.274 4.733 4.470 -0.018 0.000 0.324 3 S C -0.157 174.437 174.600 -0.009 0.000 1.071 3 S CA -0.287 57.904 58.200 -0.016 0.000 1.113 3 S CB 0.365 63.557 63.200 -0.014 0.000 0.976 3 S HN 0.084 8.384 8.310 -0.018 0.000 0.462 4 G N 4.746 113.541 108.800 -0.008 0.000 2.470 4 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.145 4 G HA3 -0.051 3.909 3.960 0.000 0.000 0.145 4 G C -1.018 173.881 174.900 -0.003 0.000 1.223 4 G CA -0.360 44.738 45.100 -0.003 0.000 1.058 4 G HN 0.143 8.426 8.290 -0.012 0.000 0.469 5 S N 2.938 118.640 115.700 0.003 0.000 2.465 5 S HA 0.194 4.664 4.470 -0.001 0.000 0.279 5 S C 0.097 174.699 174.600 0.004 0.000 1.201 5 S CA 0.014 58.216 58.200 0.003 0.000 1.053 5 S CB 0.271 63.475 63.200 0.008 0.000 0.953 5 S HN 0.102 8.416 8.310 0.006 0.000 0.488 6 S N 6.676 122.374 115.700 -0.004 0.000 2.457 6 S HA 0.158 4.625 4.470 -0.005 0.000 0.216 6 S C -0.416 174.176 174.600 -0.014 0.000 1.392 6 S CA -0.460 57.733 58.200 -0.011 0.000 1.102 6 S CB -0.114 63.072 63.200 -0.024 0.000 1.114 6 S HN 0.385 8.691 8.310 -0.007 0.000 0.484 7 G N 3.817 112.615 108.800 -0.004 0.000 3.039 7 G HA2 0.301 4.249 3.960 -0.020 0.000 0.329 7 G HA3 0.301 4.261 3.960 0.001 0.000 0.329 7 G C -1.674 173.215 174.900 -0.019 0.000 1.361 7 G CA 0.130 45.224 45.100 -0.010 0.000 1.088 7 G HN -0.022 8.273 8.290 0.010 0.000 0.501 8 D N 3.381 123.742 120.400 -0.065 0.000 2.738 8 D HA 0.355 4.937 4.640 -0.097 0.000 0.237 8 D C -1.622 174.550 176.300 -0.214 0.000 1.123 8 D CA -2.966 50.952 54.000 -0.136 0.000 0.856 8 D CB 1.232 41.924 40.800 -0.180 0.000 1.552 8 D HN -0.372 7.957 8.370 -0.068 0.000 0.480 9 P HA 0.136 4.428 4.420 -0.214 0.000 0.272 9 P C -0.283 176.737 177.300 -0.467 0.000 1.240 9 P CA -1.320 61.514 63.100 -0.443 0.000 0.791 9 P CB -0.325 30.887 31.700 -0.814 0.000 0.978 10 P HA -0.044 4.306 4.420 -0.117 0.000 0.219 10 P C -0.254 177.004 177.300 -0.070 0.000 1.150 10 P CA 1.601 64.632 63.100 -0.116 0.000 0.814 10 P CB 0.288 31.993 31.700 0.008 0.000 0.787 11 W N -5.702 115.618 121.300 0.034 0.000 2.800 11 W HA -0.112 4.570 4.660 0.038 0.000 0.249 11 W C -1.330 175.221 176.519 0.053 0.000 1.294 11 W CA -1.024 56.348 57.345 0.045 0.000 1.402 11 W CB -0.521 28.971 29.460 0.054 0.000 1.126 11 W HN -0.621 7.417 8.180 -0.199 0.022 0.652 12 A N 1.094 123.557 122.820 -0.595 0.000 2.327 12 A HA 0.210 4.409 4.320 -0.202 0.000 0.283 12 A C -2.319 175.079 177.584 -0.310 0.000 1.127 12 A CA -2.326 49.363 52.037 -0.580 0.000 0.810 12 A CB -0.086 18.288 19.000 -1.042 0.000 1.066 12 A HN -0.810 6.631 8.150 -0.879 0.181 0.492 13 P HA 0.092 4.488 4.420 -0.040 0.000 0.271 13 P C -0.210 177.017 177.300 -0.121 0.000 1.220 13 P CA -0.519 62.531 63.100 -0.083 0.000 0.768 13 P CB 0.848 32.575 31.700 0.045 0.000 0.848 14 R N 1.063 121.503 120.500 -0.100 0.000 2.091 14 R HA -0.241 4.010 4.340 -0.147 0.000 0.238 14 R C 0.436 176.633 176.300 -0.173 0.000 1.136 14 R CA 2.041 58.067 56.100 -0.125 0.000 0.959 14 R CB 0.209 30.451 30.300 -0.096 0.000 0.856 14 R HN 0.270 8.496 8.270 -0.072 0.000 0.437 15 S N -2.958 112.661 115.700 -0.135 0.000 2.536 15 S HA 0.187 4.383 4.470 -0.456 0.000 0.298 15 S C -1.823 172.722 174.600 -0.092 0.000 1.083 15 S CA -1.000 57.058 58.200 -0.236 0.000 0.995 15 S CB 0.769 63.883 63.200 -0.145 0.000 1.058 15 S HN -0.561 7.700 8.310 -0.067 0.010 0.488 16 Y N -1.806 118.479 120.300 -0.025 0.000 2.741 16 Y HA 0.145 4.716 4.550 0.035 0.000 0.339 16 Y C -2.247 173.675 175.900 0.036 0.000 1.226 16 Y CA -0.877 57.239 58.100 0.027 0.000 1.072 16 Y CB -0.243 38.260 38.460 0.072 0.000 1.331 16 Y HN -0.219 7.689 8.280 -0.621 0.000 0.453 17 L N 0.392 121.796 121.223 0.302 0.000 1.993 17 L HA -0.136 4.261 4.340 0.094 0.000 0.206 17 L C 0.212 177.235 176.870 0.255 0.000 1.074 17 L CA 2.272 57.220 54.840 0.180 0.000 0.746 17 L CB 0.738 42.858 42.059 0.101 0.000 0.896 17 L HN 0.349 8.768 8.230 0.314 0.000 0.435 18 E N -7.480 112.911 120.200 0.318 0.000 2.435 18 E HA 0.112 4.668 4.350 0.344 0.000 0.272 18 E C -2.479 174.209 176.600 0.148 0.000 1.031 18 E CA -1.745 54.811 56.400 0.260 0.000 0.872 18 E CB 2.373 32.138 29.700 0.108 0.000 1.588 18 E HN -0.766 7.767 8.360 0.288 0.000 0.460 19 K N 0.218 120.651 120.400 0.056 0.000 2.259 19 K HA 0.407 4.596 4.320 -0.219 0.000 0.252 19 K C -1.630 174.915 176.600 -0.092 0.000 0.936 19 K CA -1.273 54.950 56.287 -0.107 0.000 0.810 19 K CB 2.814 35.251 32.500 -0.105 0.000 1.143 19 K HN 0.264 8.569 8.250 0.091 0.000 0.427 20 V N -2.104 117.709 119.914 -0.169 0.000 3.049 20 V HA 0.544 4.605 4.120 -0.098 0.000 0.309 20 V C -2.979 172.967 176.094 -0.246 0.000 1.148 20 V CA -2.667 59.549 62.300 -0.141 0.000 0.990 20 V CB 3.861 35.659 31.823 -0.042 0.000 1.039 20 V HN 0.052 8.075 8.190 -0.277 0.000 0.430 21 V N 2.692 122.474 119.914 -0.219 0.000 2.443 21 V HA 0.547 4.711 4.120 -0.309 -0.230 0.293 21 V C -0.790 175.136 176.094 -0.279 0.000 1.021 21 V CA -3.252 58.896 62.300 -0.254 0.000 0.848 21 V CB 2.870 34.586 31.823 -0.179 0.000 0.998 21 V HN -0.404 7.688 8.190 -0.164 0.000 0.424 22 A N 9.263 131.839 122.820 -0.407 0.000 2.565 22 A HA -0.062 4.156 4.320 -0.388 -0.131 0.237 22 A C 0.159 177.630 177.584 -0.189 0.000 1.053 22 A CA 1.141 52.949 52.037 -0.382 0.000 0.755 22 A CB 0.295 18.972 19.000 -0.538 0.000 0.980 22 A HN 0.348 8.204 8.150 -0.490 0.000 0.506 23 I N -2.689 117.785 120.570 -0.161 0.000 4.032 23 I HA 0.236 4.258 4.170 -0.247 0.000 0.313 23 I C -0.591 175.313 176.117 -0.354 0.000 1.272 23 I CA 0.692 61.802 61.300 -0.315 0.000 1.307 23 I CB 1.468 39.163 38.000 -0.507 0.000 1.155 23 I HN 0.567 8.720 8.210 -0.095 0.000 0.431 24 Y N -1.521 118.879 120.300 0.167 0.000 2.570 24 Y HA 0.165 4.806 4.550 0.151 0.000 0.345 24 Y C -1.094 175.038 175.900 0.386 0.000 1.014 24 Y CA -1.700 56.545 58.100 0.241 0.000 1.063 24 Y CB 3.412 41.992 38.460 0.200 0.000 1.272 24 Y HN -0.816 7.580 8.280 0.194 0.000 0.477 25 D N 0.298 120.992 120.400 0.489 0.000 2.348 25 D HA -0.065 4.752 4.640 0.295 0.000 0.253 25 D C -1.078 175.381 176.300 0.266 0.000 1.161 25 D CA 0.853 55.040 54.000 0.312 0.000 0.876 25 D CB 0.067 40.973 40.800 0.176 0.000 1.160 25 D HN -0.078 8.573 8.370 0.468 0.000 0.459 26 Y N 5.951 126.171 120.300 -0.134 0.000 2.349 26 Y HA 0.261 4.561 4.550 -0.416 0.000 0.324 26 Y C -2.213 173.406 175.900 -0.468 0.000 1.005 26 Y CA -0.788 57.028 58.100 -0.473 0.000 1.240 26 Y CB 2.951 40.908 38.460 -0.840 0.000 1.117 26 Y HN -0.119 8.191 8.280 0.050 0.000 0.463 27 T N 9.877 124.002 114.554 -0.715 0.000 2.727 27 T HA 0.045 4.144 4.350 -0.417 0.000 0.298 27 T C -1.366 172.906 174.700 -0.714 0.000 0.942 27 T CA -0.408 61.362 62.100 -0.550 0.000 0.997 27 T CB 0.303 68.979 68.868 -0.319 0.000 0.917 27 T HN 0.247 8.102 8.240 -0.642 0.000 0.487 28 K N 7.928 128.012 120.400 -0.526 0.000 2.397 28 K HA -0.203 3.868 4.320 -0.414 0.000 0.265 28 K C -1.074 175.391 176.600 -0.224 0.000 0.982 28 K CA 0.533 56.623 56.287 -0.328 0.000 0.931 28 K CB 0.315 32.753 32.500 -0.104 0.000 0.943 28 K HN 0.281 8.287 8.250 -0.407 0.000 0.501 29 D N 0.560 120.880 120.400 -0.134 0.000 2.490 29 D HA 0.005 4.576 4.640 -0.115 0.000 0.244 29 D C -0.555 175.709 176.300 -0.060 0.000 0.979 29 D CA 1.333 55.276 54.000 -0.096 0.000 0.924 29 D CB 1.143 41.901 40.800 -0.070 0.000 1.075 29 D HN 0.455 8.776 8.370 -0.082 0.000 0.488 30 K N -1.766 118.611 120.400 -0.037 0.000 2.395 30 K HA 0.363 4.665 4.320 -0.030 0.000 0.247 30 K C 0.169 176.765 176.600 -0.008 0.000 0.973 30 K CA -1.153 55.118 56.287 -0.026 0.000 0.828 30 K CB 2.609 35.092 32.500 -0.028 0.000 1.272 30 K HN -0.733 7.502 8.250 -0.026 0.000 0.439 31 E N 0.487 120.684 120.200 -0.005 0.000 2.208 31 E HA -0.479 3.878 4.350 0.010 0.000 0.202 31 E C 0.125 176.743 176.600 0.029 0.000 1.014 31 E CA 2.961 59.367 56.400 0.010 0.000 0.819 31 E CB -0.601 29.103 29.700 0.007 0.000 0.735 31 E HN 0.668 9.021 8.360 -0.012 0.000 0.469 32 D N -2.312 118.098 120.400 0.018 0.000 2.133 32 D HA -0.208 4.450 4.640 0.031 0.000 0.195 32 D C 1.310 177.650 176.300 0.067 0.000 0.997 32 D CA 1.942 55.957 54.000 0.024 0.000 0.840 32 D CB -0.420 40.370 40.800 -0.017 0.000 0.947 32 D HN 0.100 8.441 8.370 0.002 0.030 0.452 33 E N -1.609 118.641 120.200 0.083 0.000 2.385 33 E HA 0.323 5.054 4.350 0.241 -0.237 0.254 33 E C 0.125 176.843 176.600 0.196 0.000 1.228 33 E CA -0.173 56.340 56.400 0.189 0.000 0.956 33 E CB 1.571 31.403 29.700 0.221 0.000 1.116 33 E HN -0.095 8.182 8.360 0.046 0.111 0.507 34 L N -1.269 120.125 121.223 0.287 0.000 2.362 34 L HA 0.399 4.826 4.340 0.145 0.000 0.271 34 L C -1.639 175.266 176.870 0.059 0.000 1.002 34 L CA -0.958 54.011 54.840 0.214 0.000 0.818 34 L CB 2.809 45.077 42.059 0.348 0.000 1.298 34 L HN -0.401 8.080 8.230 0.418 0.000 0.420 35 S N 1.870 117.547 115.700 -0.038 0.000 2.449 35 S HA 0.435 4.835 4.470 -0.366 -0.150 0.310 35 S C -0.903 173.626 174.600 -0.118 0.000 1.096 35 S CA -1.099 56.982 58.200 -0.198 0.000 1.095 35 S CB 1.418 64.532 63.200 -0.143 0.000 1.007 35 S HN -0.057 8.264 8.310 0.018 0.000 0.474 36 F N 1.576 121.536 119.950 0.016 0.000 2.685 36 F HA 0.572 5.064 4.527 -0.059 0.000 0.315 36 F C -2.214 173.584 175.800 -0.004 0.000 1.126 36 F CA -1.832 56.145 58.000 -0.037 0.000 0.950 36 F CB 2.496 41.431 39.000 -0.109 0.000 1.360 36 F HN -0.218 7.623 8.300 -0.765 0.000 0.469 37 Q N -2.036 117.959 119.800 0.324 0.000 2.399 37 Q HA 0.133 4.620 4.340 0.244 0.000 0.276 37 Q C -0.839 175.271 176.000 0.182 0.000 1.098 37 Q CA -2.069 53.867 55.803 0.221 0.000 0.827 37 Q CB 3.005 31.803 28.738 0.100 0.000 1.386 37 Q HN -0.202 8.219 8.270 0.253 0.000 0.443 38 E N 2.630 122.921 120.200 0.151 0.000 2.481 38 E HA -0.480 3.918 4.350 0.043 -0.022 0.240 38 E C -0.180 176.417 176.600 -0.004 0.000 1.193 38 E CA 1.442 57.877 56.400 0.060 0.000 0.955 38 E CB -0.901 28.831 29.700 0.053 0.000 1.006 38 E HN -0.148 8.562 8.360 0.172 -0.247 0.483 39 G N 3.356 112.123 108.800 -0.055 0.000 2.192 39 G HA2 -0.242 3.665 3.960 -0.088 0.000 0.152 39 G HA3 -0.242 3.693 3.960 -0.042 0.000 0.152 39 G C -2.144 172.704 174.900 -0.086 0.000 1.057 39 G CA -0.322 44.737 45.100 -0.069 0.000 0.748 39 G HN -0.156 7.999 8.290 -0.089 0.082 0.488 40 A N -0.450 122.280 122.820 -0.150 0.000 2.319 40 A HA 0.409 4.662 4.320 -0.112 0.000 0.310 40 A C -1.440 175.977 177.584 -0.279 0.000 1.152 40 A CA -1.359 50.571 52.037 -0.178 0.000 0.783 40 A CB 2.233 21.138 19.000 -0.158 0.000 1.184 40 A HN -0.652 7.381 8.150 -0.194 0.000 0.474 41 I N 5.306 125.740 120.570 -0.227 0.000 2.329 41 I HA 0.206 4.390 4.170 -0.355 -0.227 0.295 41 I C -0.510 175.331 176.117 -0.460 0.000 1.109 41 I CA -0.622 60.470 61.300 -0.347 0.000 1.297 41 I CB -0.842 36.955 38.000 -0.339 0.000 1.433 41 I HN 0.483 8.612 8.210 -0.135 0.000 0.509 42 I N 7.498 127.780 120.570 -0.480 0.000 2.315 42 I HA 0.017 4.031 4.170 -0.260 0.000 0.291 42 I C -0.849 175.067 176.117 -0.334 0.000 1.006 42 I CA -0.844 60.222 61.300 -0.390 0.000 1.265 42 I CB 1.019 38.684 38.000 -0.557 0.000 1.387 42 I HN 0.460 8.386 8.210 -0.473 0.000 0.475 43 Y N 8.088 128.349 120.300 -0.065 0.000 2.613 43 Y HA 0.033 4.365 4.550 -0.362 0.000 0.354 43 Y C -0.265 175.653 175.900 0.030 0.000 1.063 43 Y CA -0.545 57.439 58.100 -0.193 0.000 1.384 43 Y CB -1.377 36.899 38.460 -0.307 0.000 1.199 43 Y HN -0.303 7.980 8.280 0.004 0.000 0.517 44 V N 3.211 123.245 119.914 0.200 0.000 2.599 44 V HA -0.333 4.120 4.120 0.358 -0.118 0.300 44 V C 0.214 176.453 176.094 0.242 0.000 1.034 44 V CA 1.844 64.304 62.300 0.267 0.000 1.115 44 V CB 0.175 32.124 31.823 0.209 0.000 0.934 44 V HN 0.005 8.257 8.190 0.102 0.000 0.485 45 I N 1.574 122.277 120.570 0.221 0.000 4.607 45 I HA 0.294 4.579 4.170 0.192 0.000 0.324 45 I C -0.370 175.819 176.117 0.121 0.000 1.279 45 I CA -0.123 61.286 61.300 0.182 0.000 1.286 45 I CB 1.558 39.671 38.000 0.188 0.000 1.265 45 I HN 0.747 9.099 8.210 0.238 0.000 0.446 46 K N 0.495 120.969 120.400 0.122 0.000 2.469 46 K HA 0.216 4.572 4.320 0.061 0.000 0.254 46 K C -1.826 174.828 176.600 0.090 0.000 0.939 46 K CA -0.935 55.406 56.287 0.090 0.000 0.812 46 K CB 3.910 36.471 32.500 0.100 0.000 1.301 46 K HN -0.500 7.847 8.250 0.161 0.000 0.433 47 K N 2.359 122.793 120.400 0.057 0.000 2.640 47 K HA 0.230 4.835 4.320 0.287 -0.113 0.245 47 K C -1.193 175.491 176.600 0.141 0.000 0.962 47 K CA -0.857 55.484 56.287 0.090 0.000 0.896 47 K CB 1.688 34.072 32.500 -0.194 0.000 1.147 47 K HN 0.266 8.541 8.250 0.041 0.000 0.445 48 N N 4.977 123.807 118.700 0.217 0.000 2.288 48 N HA -0.110 4.695 4.740 0.109 0.000 0.237 48 N C 0.790 176.397 175.510 0.163 0.000 1.311 48 N CA 0.443 53.589 53.050 0.161 0.000 0.909 48 N CB 0.433 39.015 38.487 0.160 0.000 1.167 48 N HN 0.530 9.084 8.380 0.290 0.000 0.476 49 D N -0.820 119.649 120.400 0.116 0.000 2.106 49 D HA -0.275 4.417 4.640 0.086 0.000 0.191 49 D C 0.034 176.417 176.300 0.139 0.000 0.997 49 D CA 2.363 56.425 54.000 0.103 0.000 0.834 49 D CB 0.294 41.138 40.800 0.073 0.000 0.956 49 D HN 0.365 8.790 8.370 0.091 0.000 0.448 50 D N -2.782 117.725 120.400 0.177 0.000 2.411 50 D HA 0.038 4.773 4.640 0.158 0.000 0.251 50 D C 0.495 176.939 176.300 0.240 0.000 1.201 50 D CA -0.465 53.665 54.000 0.217 0.000 0.996 50 D CB 0.917 41.884 40.800 0.278 0.000 1.101 50 D HN -0.379 8.091 8.370 0.168 0.000 0.504 51 G N -0.890 107.967 108.800 0.096 0.000 2.726 51 G HA2 -0.154 3.752 3.960 -0.090 0.000 0.283 51 G HA3 -0.154 3.620 3.960 -0.310 0.000 0.283 51 G C -1.573 172.915 174.900 -0.687 0.000 0.689 51 G CA 0.450 45.413 45.100 -0.227 0.000 2.087 51 G HN 0.466 8.817 8.290 0.101 0.000 0.546 52 W N 3.895 124.963 121.300 -0.386 0.000 3.097 52 W HA 0.452 4.913 4.660 -0.688 -0.214 0.325 52 W C -2.457 173.902 176.519 -0.267 0.000 1.056 52 W CA -0.760 56.314 57.345 -0.451 0.000 1.254 52 W CB 2.379 31.724 29.460 -0.193 0.000 1.202 52 W HN 0.348 8.531 8.180 0.055 0.031 0.400 53 Y N 0.548 120.630 120.300 -0.364 0.000 2.446 53 Y HA 0.652 5.236 4.550 -0.121 -0.106 0.338 53 Y C -1.343 174.352 175.900 -0.341 0.000 1.055 53 Y CA -3.865 54.032 58.100 -0.339 0.000 1.101 53 Y CB 2.356 40.600 38.460 -0.360 0.000 1.221 53 Y HN 0.336 7.886 8.280 -1.216 0.000 0.460 54 E N 1.116 121.395 120.200 0.132 0.000 2.156 54 E HA 0.222 4.715 4.350 0.239 0.000 0.279 54 E C -1.097 175.701 176.600 0.331 0.000 0.965 54 E CA -1.210 55.320 56.400 0.216 0.000 0.789 54 E CB 2.707 32.512 29.700 0.174 0.000 1.098 54 E HN 0.598 8.927 8.360 0.171 0.134 0.397 55 G N 2.384 111.463 108.800 0.464 0.000 2.695 55 G HA2 0.689 4.943 3.960 0.347 0.000 0.290 55 G HA3 0.689 4.969 3.960 0.505 -0.017 0.290 55 G C -3.117 171.987 174.900 0.340 0.000 1.410 55 G CA -0.619 44.735 45.100 0.424 0.000 0.844 55 G HN -0.303 8.293 8.290 0.510 0.000 0.478 56 V N 0.314 120.422 119.914 0.325 0.000 2.427 56 V HA 0.145 4.422 4.120 0.261 0.000 0.286 56 V C -1.953 174.346 176.094 0.343 0.000 1.034 56 V CA -0.575 61.920 62.300 0.324 0.000 0.893 56 V CB 1.983 34.026 31.823 0.366 0.000 0.982 56 V HN -0.375 8.025 8.190 0.351 0.000 0.452 57 M N 7.082 126.786 119.600 0.174 0.000 2.267 57 M HA 0.383 4.869 4.480 0.009 0.000 0.289 57 M C -1.193 174.911 176.300 -0.326 0.000 1.043 57 M CA -1.640 53.636 55.300 -0.041 0.000 0.928 57 M CB 3.302 35.885 32.600 -0.027 0.000 1.613 57 M HN 0.593 8.860 8.290 0.147 0.112 0.450 58 N N 6.532 124.631 118.700 -1.003 0.000 2.708 58 N HA -0.371 3.249 4.740 -1.868 0.000 0.249 58 N C -0.259 174.920 175.510 -0.552 0.000 1.097 58 N CA 0.950 53.361 53.050 -1.065 0.000 0.710 58 N CB -0.563 37.600 38.487 -0.541 0.000 1.032 58 N HN 0.872 8.301 8.380 -1.584 0.000 0.551 59 G N -5.242 103.413 108.800 -0.242 0.000 2.299 59 G HA2 -0.475 3.647 3.960 0.270 0.000 0.237 59 G HA3 -0.475 3.501 3.960 0.027 0.000 0.237 59 G C -0.669 174.270 174.900 0.066 0.000 1.027 59 G CA 0.086 45.228 45.100 0.070 0.000 0.619 59 G HN 0.177 8.319 8.290 -0.197 0.030 0.513 60 V N 5.118 125.032 119.914 -0.000 0.000 2.461 60 V HA 0.012 4.162 4.120 0.051 0.000 0.275 60 V C -0.765 175.383 176.094 0.089 0.000 1.047 60 V CA 0.317 62.639 62.300 0.037 0.000 0.955 60 V CB 0.304 32.129 31.823 0.004 0.000 0.988 60 V HN -0.038 7.921 8.190 -0.086 0.180 0.471 61 T N 8.104 122.727 114.554 0.115 0.000 2.929 61 T HA 0.596 5.209 4.350 0.190 -0.150 0.284 61 T C -0.406 174.392 174.700 0.163 0.000 1.014 61 T CA -1.280 60.915 62.100 0.159 0.000 1.051 61 T CB 1.803 70.765 68.868 0.157 0.000 1.028 61 T HN 0.293 8.592 8.240 0.098 0.000 0.485 62 G N 1.025 109.961 108.800 0.227 0.000 2.556 62 G HA2 0.176 4.345 3.960 0.180 0.000 0.294 62 G HA3 0.176 4.358 3.960 0.221 -0.089 0.294 62 G C -2.628 172.486 174.900 0.357 0.000 1.516 62 G CA 0.416 45.659 45.100 0.238 0.000 0.824 62 G HN -0.231 8.223 8.290 0.274 0.000 0.535 63 L N 1.816 123.219 121.223 0.300 0.000 2.367 63 L HA 0.297 4.962 4.340 0.292 -0.150 0.275 63 L C -0.775 176.433 176.870 0.564 0.000 1.129 63 L CA 0.205 55.250 54.840 0.342 0.000 0.839 63 L CB 1.254 43.434 42.059 0.201 0.000 1.133 63 L HN 0.178 8.537 8.230 0.215 0.000 0.453 64 F N 0.031 120.201 119.950 0.367 0.000 2.588 64 F HA 0.637 5.269 4.527 0.175 0.000 0.314 64 F C -3.205 172.285 175.800 -0.517 0.000 1.069 64 F CA -3.795 54.243 58.000 0.063 0.000 0.931 64 F CB 1.030 40.121 39.000 0.152 0.000 1.260 64 F HN 0.280 8.493 8.300 -0.144 0.000 0.465 65 P HA 0.197 3.452 4.420 -2.340 -0.239 0.271 65 P C 0.673 177.494 177.300 -0.799 0.000 1.220 65 P CA -0.811 61.348 63.100 -1.569 0.000 0.768 65 P CB 0.038 30.947 31.700 -1.318 0.000 0.848 66 G N 2.965 111.184 108.800 -0.967 0.000 3.353 66 G HA2 -0.062 3.637 3.960 -0.433 0.000 0.247 66 G HA3 -0.062 3.341 3.960 -0.928 0.000 0.247 66 G C -0.764 174.004 174.900 -0.220 0.000 1.025 66 G CA -0.171 44.543 45.100 -0.643 0.000 1.863 66 G HN 0.040 7.475 8.290 -1.209 0.130 0.635 67 N N -0.814 117.827 118.700 -0.099 0.000 2.372 67 N HA 0.070 4.793 4.740 -0.029 0.000 0.242 67 N C -0.136 175.417 175.510 0.072 0.000 1.124 67 N CA 0.661 53.708 53.050 -0.006 0.000 0.824 67 N CB 2.042 40.519 38.487 -0.017 0.000 1.468 67 N HN -0.112 8.112 8.380 -0.090 0.102 0.470 68 Y N -0.733 119.578 120.300 0.019 0.000 2.477 68 Y HA -0.099 4.629 4.550 0.296 0.000 0.303 68 Y C -1.120 174.812 175.900 0.053 0.000 1.202 68 Y CA 0.653 58.851 58.100 0.164 0.000 1.282 68 Y CB -0.188 38.425 38.460 0.255 0.000 1.071 68 Y HN -0.507 8.049 8.280 0.460 0.000 0.510 69 V N -8.724 111.254 119.914 0.106 0.000 3.046 69 V HA 0.417 4.470 4.120 -0.111 0.000 0.316 69 V C -1.550 174.533 176.094 -0.019 0.000 1.104 69 V CA -3.469 58.818 62.300 -0.023 0.000 1.006 69 V CB 3.121 34.943 31.823 -0.001 0.000 1.058 69 V HN -0.885 7.268 8.190 0.118 0.108 0.440 70 E N 1.071 121.236 120.200 -0.059 0.000 2.263 70 E HA 0.315 4.657 4.350 -0.014 0.000 0.268 70 E C -0.923 175.656 176.600 -0.035 0.000 0.884 70 E CA -1.413 54.961 56.400 -0.044 0.000 0.766 70 E CB 3.609 33.261 29.700 -0.080 0.000 1.196 70 E HN -0.061 8.238 8.360 -0.102 0.000 0.416 71 S N 6.361 122.059 115.700 -0.005 0.000 2.516 71 S HA 0.035 4.503 4.470 -0.004 0.000 0.282 71 S C 0.566 175.155 174.600 -0.019 0.000 1.286 71 S CA 1.295 59.493 58.200 -0.003 0.000 1.066 71 S CB 0.104 63.311 63.200 0.012 0.000 0.884 71 S HN 0.576 8.891 8.310 0.009 0.000 0.491 72 I N -1.281 119.274 120.570 -0.025 0.000 4.288 72 I HA 0.415 4.571 4.170 -0.024 0.000 0.331 72 I C -0.005 176.107 176.117 -0.008 0.000 1.322 72 I CA -0.820 60.465 61.300 -0.025 0.000 1.149 72 I CB 1.378 39.353 38.000 -0.042 0.000 1.112 72 I HN -0.391 7.802 8.210 -0.027 0.000 0.403 73 S N 1.648 117.351 115.700 0.004 0.000 2.707 73 S HA 0.227 4.708 4.470 0.019 0.000 0.303 73 S C -0.723 173.894 174.600 0.029 0.000 1.132 73 S CA -0.172 58.042 58.200 0.024 0.000 1.046 73 S CB 0.874 64.104 63.200 0.049 0.000 1.004 73 S HN -0.547 7.764 8.310 0.001 0.000 0.483 74 G N 5.016 113.829 108.800 0.021 0.000 2.333 74 G HA2 0.071 4.045 3.960 0.023 0.000 0.288 74 G HA3 0.071 4.039 3.960 0.014 0.000 0.288 74 G C -2.735 172.170 174.900 0.009 0.000 1.286 74 G CA 0.148 45.259 45.100 0.017 0.000 0.865 74 G HN -0.075 8.225 8.290 0.018 0.000 0.506 75 P HA 0.083 4.505 4.420 0.003 0.000 0.234 75 P C -0.945 176.355 177.300 0.001 0.000 1.167 75 P CA 0.377 63.478 63.100 0.002 0.000 0.763 75 P CB 0.381 32.081 31.700 -0.000 0.000 0.835 76 S N -0.257 115.443 115.700 0.001 0.000 2.465 76 S HA 0.041 4.511 4.470 0.000 0.000 0.279 76 S C -0.346 174.254 174.600 -0.001 0.000 1.201 76 S CA -0.515 57.686 58.200 0.000 0.000 1.053 76 S CB 0.350 63.550 63.200 0.001 0.000 0.953 76 S HN -0.492 7.745 8.310 0.003 0.074 0.488 77 S N 5.377 121.076 115.700 -0.001 0.000 2.429 77 S HA -0.075 4.394 4.470 -0.002 0.000 0.292 77 S C -0.031 174.566 174.600 -0.005 0.000 1.183 77 S CA 0.460 58.659 58.200 -0.002 0.000 1.088 77 S CB -0.057 63.142 63.200 -0.002 0.000 1.018 77 S HN 0.354 8.664 8.310 -0.001 0.000 0.511 78 G N 0.000 108.796 108.800 -0.006 0.000 5.446 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 78 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 78 G HN 0.000 8.287 8.290 -0.005 0.000 0.925