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 2ctm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRIV GELEQMVSED VPLDHRVHAR IIGARGKAIR KIMDEFKVDI DATA SEQUENCE RFPQSGAPDP NCVTVTGLPE NVEEAIDHIL NLEEEYLADS GPSSG 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 2.094 117.794 115.700 0.000 0.000 2.525 2 S HA 0.227 4.698 4.470 0.001 0.000 0.290 2 S C 0.017 174.617 174.600 0.001 0.000 1.152 2 S CA -0.751 57.450 58.200 0.001 0.000 1.072 2 S CB 1.163 64.364 63.200 0.001 0.000 1.027 2 S HN 0.145 8.455 8.310 0.000 0.000 0.500 3 S N 5.302 121.003 115.700 0.001 0.000 2.589 3 S HA -0.064 4.406 4.470 0.001 0.000 0.306 3 S C 0.900 175.501 174.600 0.001 0.000 1.221 3 S CA 1.023 59.224 58.200 0.001 0.000 1.159 3 S CB -0.177 63.024 63.200 0.001 0.000 0.990 3 S HN 0.387 8.697 8.310 0.001 0.000 0.514 4 G N 5.672 114.473 108.800 0.001 0.000 2.562 4 G HA2 -0.301 3.659 3.960 0.001 0.000 0.250 4 G HA3 -0.301 3.659 3.960 0.002 0.000 0.250 4 G C -1.452 173.448 174.900 0.001 0.000 1.269 4 G CA -0.616 44.484 45.100 0.001 0.000 0.919 4 G HN -0.186 8.105 8.290 0.001 0.000 0.574 5 S N 0.929 116.630 115.700 0.002 0.000 2.643 5 S HA -0.130 4.341 4.470 0.001 0.000 0.310 5 S C 0.479 175.080 174.600 0.001 0.000 1.253 5 S CA 1.317 59.518 58.200 0.002 0.000 1.047 5 S CB 0.514 63.715 63.200 0.002 0.000 0.767 5 S HN -0.038 8.273 8.310 0.002 0.000 0.498 6 S N 3.958 119.659 115.700 0.001 0.000 2.510 6 S HA 0.026 4.496 4.470 0.001 0.000 0.230 6 S C 1.149 175.749 174.600 -0.000 0.000 1.066 6 S CA 0.569 58.769 58.200 0.000 0.000 0.941 6 S CB 0.291 63.491 63.200 -0.000 0.000 0.829 6 S HN 0.226 8.536 8.310 0.000 0.000 0.530 7 G N 0.933 109.732 108.800 -0.001 0.000 2.601 7 G HA2 0.289 4.248 3.960 -0.002 0.000 0.317 7 G HA3 0.289 4.248 3.960 -0.003 0.000 0.317 7 G C -1.406 173.493 174.900 -0.001 0.000 1.246 7 G CA -0.424 44.675 45.100 -0.002 0.000 1.012 7 G HN -0.260 8.030 8.290 -0.001 0.000 0.494 8 R N -1.404 119.094 120.500 -0.003 0.000 2.707 8 R HA 0.300 4.641 4.340 0.001 0.000 0.270 8 R C -0.651 175.648 176.300 -0.002 0.000 1.083 8 R CA 0.037 56.136 56.100 -0.002 0.000 1.182 8 R CB 1.068 31.364 30.300 -0.006 0.000 1.084 8 R HN 0.377 8.644 8.270 -0.005 0.000 0.528 9 I N -3.513 117.057 120.570 0.001 0.000 3.298 9 I HA 0.271 4.440 4.170 -0.001 0.000 0.315 9 I C -1.119 174.999 176.117 0.003 0.000 1.293 9 I CA -0.785 60.516 61.300 0.001 0.000 0.926 9 I CB 1.643 39.644 38.000 0.002 0.000 1.321 9 I HN 0.050 8.262 8.210 0.003 0.000 0.487 10 V N 1.197 121.113 119.914 0.003 0.000 3.085 10 V HA 0.133 4.258 4.120 0.008 0.000 0.245 10 V C 0.012 176.110 176.094 0.006 0.000 1.114 10 V CA 0.113 62.416 62.300 0.005 0.000 1.108 10 V CB 0.435 32.260 31.823 0.002 0.000 0.798 10 V HN -0.056 8.134 8.190 0.001 0.000 0.471 11 G N -1.785 107.017 108.800 0.004 0.000 2.610 11 G HA2 -0.199 3.762 3.960 0.002 0.000 0.304 11 G HA3 -0.199 3.763 3.960 0.004 0.000 0.304 11 G C -1.871 173.030 174.900 0.001 0.000 1.309 11 G CA -0.968 44.134 45.100 0.003 0.000 0.906 11 G HN -0.596 7.695 8.290 0.002 0.000 0.521 12 E N 0.088 120.288 120.200 0.000 0.000 2.214 12 E HA 0.300 4.649 4.350 -0.001 0.000 0.274 12 E C 0.607 177.206 176.600 -0.002 0.000 0.977 12 E CA -1.118 55.281 56.400 -0.001 0.000 0.827 12 E CB 1.691 31.390 29.700 -0.001 0.000 1.130 12 E HN 0.059 8.419 8.360 0.000 0.000 0.394 13 L N 3.924 125.145 121.223 -0.002 0.000 1.971 13 L HA -0.372 3.966 4.340 -0.003 0.000 0.215 13 L C 2.352 179.220 176.870 -0.005 0.000 1.072 13 L CA 4.207 59.045 54.840 -0.003 0.000 0.758 13 L CB -0.314 41.743 42.059 -0.003 0.000 0.889 13 L HN 0.611 8.840 8.230 -0.002 0.000 0.433 14 E N -2.231 117.967 120.200 -0.004 0.000 2.118 14 E HA -0.337 4.010 4.350 -0.006 0.000 0.195 14 E C 1.423 178.019 176.600 -0.005 0.000 0.992 14 E CA 2.607 59.004 56.400 -0.005 0.000 0.804 14 E CB -0.842 28.856 29.700 -0.004 0.000 0.741 14 E HN 0.198 8.556 8.360 -0.003 0.000 0.458 15 Q N -3.857 115.940 119.800 -0.004 0.000 2.234 15 Q HA -0.227 4.110 4.340 -0.004 0.000 0.206 15 Q C 1.164 177.160 176.000 -0.006 0.000 0.980 15 Q CA 0.985 56.785 55.803 -0.004 0.000 0.869 15 Q CB 0.039 28.776 28.738 -0.002 0.000 0.912 15 Q HN 0.009 8.183 8.270 -0.003 0.094 0.436 16 M N -1.394 118.202 119.600 -0.007 0.000 2.252 16 M HA -0.361 4.122 4.480 -0.008 -0.008 0.321 16 M C -0.140 176.152 176.300 -0.013 0.000 1.070 16 M CA 1.225 56.520 55.300 -0.009 0.000 1.143 16 M CB 0.342 32.936 32.600 -0.010 0.000 1.498 16 M HN -0.600 7.539 8.290 -0.006 0.148 0.445 17 V N -3.866 116.038 119.914 -0.018 0.000 2.588 17 V HA 0.511 4.619 4.120 -0.018 0.000 0.304 17 V C -1.017 175.059 176.094 -0.029 0.000 1.042 17 V CA -2.149 60.138 62.300 -0.021 0.000 0.877 17 V CB 2.793 34.603 31.823 -0.020 0.000 0.996 17 V HN 0.603 8.639 8.190 -0.019 0.143 0.425 18 S N 5.173 120.855 115.700 -0.029 0.000 2.513 18 S HA 0.229 4.867 4.470 -0.044 -0.194 0.276 18 S C -0.117 174.458 174.600 -0.041 0.000 1.254 18 S CA -0.609 57.569 58.200 -0.037 0.000 1.053 18 S CB 0.952 64.132 63.200 -0.033 0.000 0.958 18 S HN 0.254 8.549 8.310 -0.024 0.000 0.491 19 E N 3.999 124.168 120.200 -0.053 0.000 2.359 19 E HA 0.347 4.671 4.350 -0.043 0.000 0.266 19 E C -1.960 174.603 176.600 -0.062 0.000 0.920 19 E CA -1.312 55.056 56.400 -0.053 0.000 0.788 19 E CB 4.178 33.843 29.700 -0.059 0.000 1.279 19 E HN 0.460 8.783 8.360 -0.062 0.000 0.438 20 D N 0.186 120.555 120.400 -0.052 0.000 2.381 20 D HA 0.462 5.217 4.640 -0.065 -0.154 0.235 20 D C -0.306 175.964 176.300 -0.050 0.000 1.068 20 D CA -0.916 53.053 54.000 -0.051 0.000 0.832 20 D CB 1.049 41.829 40.800 -0.033 0.000 1.101 20 D HN 0.236 8.580 8.370 -0.044 0.000 0.515 21 V N 2.206 122.082 119.914 -0.064 0.000 2.384 21 V HA 0.396 4.492 4.120 -0.039 0.000 0.287 21 V C -1.588 174.495 176.094 -0.018 0.000 1.020 21 V CA -3.699 58.571 62.300 -0.050 0.000 0.850 21 V CB 1.724 33.500 31.823 -0.078 0.000 0.987 21 V HN 0.437 8.576 8.190 -0.084 0.000 0.436 22 P HA 0.083 4.632 4.420 0.042 -0.104 0.268 22 P C -1.757 175.584 177.300 0.070 0.000 1.282 22 P CA -0.399 62.722 63.100 0.035 0.000 0.880 22 P CB -0.768 30.947 31.700 0.025 0.000 0.971 23 L N 5.288 126.588 121.223 0.128 0.000 2.362 23 L HA 0.327 4.926 4.340 0.163 -0.161 0.275 23 L C -1.396 175.624 176.870 0.251 0.000 0.998 23 L CA -1.540 53.429 54.840 0.215 0.000 0.820 23 L CB 3.569 45.788 42.059 0.267 0.000 1.270 23 L HN 0.208 8.519 8.230 0.135 0.000 0.415 24 D N 6.488 126.986 120.400 0.163 0.000 2.414 24 D HA -0.100 4.551 4.640 0.018 0.000 0.242 24 D C 0.667 176.910 176.300 -0.095 0.000 1.129 24 D CA 0.947 54.978 54.000 0.052 0.000 0.885 24 D CB 1.375 42.213 40.800 0.062 0.000 1.198 24 D HN 0.086 8.554 8.370 0.164 0.000 0.437 25 H N 6.593 125.405 119.070 -0.430 0.000 2.545 25 H HA -0.184 3.330 4.556 -1.736 0.000 0.282 25 H C 1.271 176.429 175.328 -0.285 0.000 1.020 25 H CA 1.883 57.502 56.048 -0.715 0.000 1.243 25 H CB 0.239 29.735 29.762 -0.443 0.000 1.377 25 H HN 0.422 8.640 8.280 -0.103 0.000 0.581 26 R N -3.188 117.306 120.500 -0.010 0.000 2.236 26 R HA -0.180 4.129 4.340 -0.051 0.000 0.208 26 R C 0.742 177.050 176.300 0.014 0.000 1.036 26 R CA 2.036 58.129 56.100 -0.012 0.000 1.001 26 R CB 0.487 30.785 30.300 -0.004 0.000 0.896 26 R HN 0.058 8.617 8.270 -0.009 -0.294 0.464 27 V N -8.813 111.150 119.914 0.081 0.000 3.380 27 V HA 0.219 4.305 4.120 -0.056 0.000 0.307 27 V C 0.128 176.319 176.094 0.162 0.000 1.434 27 V CA -1.369 60.984 62.300 0.089 0.000 1.075 27 V CB 0.508 32.458 31.823 0.211 0.000 0.954 27 V HN -0.502 7.578 8.190 0.102 0.170 0.444 28 H N 3.260 122.348 119.070 0.030 0.000 2.253 28 H HA -0.366 4.219 4.556 0.048 0.000 0.299 28 H C 1.091 176.264 175.328 -0.258 0.000 1.064 28 H CA 4.245 60.252 56.048 -0.068 0.000 1.264 28 H CB 0.166 29.901 29.762 -0.044 0.000 1.371 28 H HN -0.855 7.397 8.280 0.250 0.179 0.493 29 A N -2.402 120.388 122.820 -0.050 0.000 1.892 29 A HA -0.416 3.775 4.320 -0.215 0.000 0.218 29 A C 1.851 179.329 177.584 -0.175 0.000 1.188 29 A CA 3.720 55.670 52.037 -0.145 0.000 0.631 29 A CB -0.539 18.408 19.000 -0.088 0.000 0.822 29 A HN 0.533 8.731 8.150 0.081 0.000 0.447 30 R N -2.786 117.574 120.500 -0.234 0.000 2.153 30 R HA -0.358 3.772 4.340 -0.349 0.000 0.252 30 R C 2.396 178.503 176.300 -0.321 0.000 1.158 30 R CA 3.029 58.862 56.100 -0.445 0.000 0.975 30 R CB -0.503 29.236 30.300 -0.935 0.000 0.871 30 R HN 0.290 8.443 8.270 -0.194 0.000 0.450 31 I N -2.254 118.236 120.570 -0.133 0.000 2.339 31 I HA -0.362 3.936 4.170 0.214 0.000 0.245 31 I C 1.723 177.879 176.117 0.065 0.000 1.096 31 I CA 2.385 63.749 61.300 0.107 0.000 1.408 31 I CB 0.499 38.661 38.000 0.269 0.000 1.092 31 I HN -0.691 7.320 8.210 -0.133 0.119 0.423 32 I N -2.358 118.153 120.570 -0.098 0.000 2.248 32 I HA -0.555 3.607 4.170 -0.013 0.000 0.248 32 I C 0.653 176.746 176.117 -0.041 0.000 1.107 32 I CA 3.073 64.293 61.300 -0.134 0.000 1.373 32 I CB 0.214 37.989 38.000 -0.375 0.000 1.055 32 I HN 0.071 8.097 8.210 -0.211 0.057 0.418 33 G N -3.299 105.471 108.800 -0.050 0.000 2.508 33 G HA2 -0.331 3.621 3.960 -0.014 0.000 0.220 33 G HA3 -0.331 3.634 3.960 0.008 0.000 0.220 33 G C -1.665 173.215 174.900 -0.033 0.000 1.287 33 G CA -0.107 44.981 45.100 -0.019 0.000 0.916 33 G HN -0.126 8.099 8.290 -0.086 0.013 0.574 34 A N -0.153 122.658 122.820 -0.014 0.000 1.884 34 A HA 0.162 4.467 4.320 -0.026 0.000 0.212 34 A C 1.192 178.768 177.584 -0.014 0.000 1.265 34 A CA 1.126 53.153 52.037 -0.016 0.000 0.626 34 A CB 0.358 19.355 19.000 -0.007 0.000 0.943 34 A HN 0.346 8.495 8.150 -0.001 0.000 0.466 35 R N -1.810 118.688 120.500 -0.004 0.000 2.552 35 R HA 0.087 4.424 4.340 -0.005 0.000 0.314 35 R C -0.683 175.621 176.300 0.006 0.000 1.041 35 R CA -0.865 55.234 56.100 -0.000 0.000 1.076 35 R CB 0.069 30.371 30.300 0.004 0.000 1.290 35 R HN -0.004 8.267 8.270 0.002 0.000 0.563 36 G N -1.545 107.258 108.800 0.004 0.000 2.171 36 G HA2 -0.285 3.860 3.960 0.017 0.000 0.238 36 G HA3 -0.285 3.690 3.960 0.025 0.000 0.238 36 G C -0.318 174.604 174.900 0.036 0.000 1.039 36 G CA 0.219 45.331 45.100 0.021 0.000 0.759 36 G HN 0.112 8.317 8.290 -0.005 0.082 0.501 37 K N -1.667 118.753 120.400 0.033 0.000 2.121 37 K HA -0.041 4.300 4.320 0.036 0.000 0.203 37 K C 1.119 177.753 176.600 0.057 0.000 1.041 37 K CA 0.854 57.164 56.287 0.038 0.000 0.969 37 K CB 0.005 32.523 32.500 0.030 0.000 0.799 37 K HN -0.200 8.064 8.250 0.024 0.000 0.456 38 A N -1.456 121.404 122.820 0.066 0.000 1.997 38 A HA -0.208 4.172 4.320 0.099 0.000 0.221 38 A C 2.386 180.046 177.584 0.126 0.000 1.172 38 A CA 2.776 54.873 52.037 0.099 0.000 0.645 38 A CB -0.871 18.194 19.000 0.108 0.000 0.813 38 A HN 0.202 8.383 8.150 0.051 0.000 0.454 39 I N -4.068 116.575 120.570 0.123 0.000 3.427 39 I HA -0.128 4.149 4.170 0.179 0.000 0.288 39 I C 0.410 176.590 176.117 0.104 0.000 1.249 39 I CA -0.159 61.235 61.300 0.156 0.000 1.421 39 I CB 0.274 38.415 38.000 0.236 0.000 1.086 39 I HN -0.606 7.633 8.210 0.098 0.030 0.448 40 R N 0.928 121.473 120.500 0.075 0.000 2.073 40 R HA -0.306 4.063 4.340 0.048 0.000 0.229 40 R C 1.694 178.012 176.300 0.030 0.000 1.120 40 R CA 3.057 59.185 56.100 0.048 0.000 0.967 40 R CB -0.456 29.865 30.300 0.036 0.000 0.862 40 R HN 0.209 8.332 8.270 0.074 0.191 0.436 41 K N -1.413 119.005 120.400 0.030 0.000 2.097 41 K HA -0.180 4.132 4.320 -0.013 0.000 0.205 41 K C 2.162 178.745 176.600 -0.029 0.000 1.050 41 K CA 3.177 59.465 56.287 0.002 0.000 0.938 41 K CB -0.675 31.835 32.500 0.017 0.000 0.718 41 K HN -0.446 7.832 8.250 0.047 0.000 0.442 42 I N -0.011 120.562 120.570 0.006 0.000 2.252 42 I HA -0.329 3.764 4.170 -0.129 0.000 0.245 42 I C 2.054 178.214 176.117 0.073 0.000 1.102 42 I CA 3.077 64.370 61.300 -0.011 0.000 1.385 42 I CB -0.080 37.942 38.000 0.037 0.000 1.064 42 I HN -0.807 7.417 8.210 0.048 0.015 0.414 43 M N 0.320 119.956 119.600 0.060 0.000 2.067 43 M HA -0.565 3.971 4.480 0.094 0.000 0.260 43 M C 2.107 178.431 176.300 0.040 0.000 1.069 43 M CA 4.766 60.104 55.300 0.064 0.000 1.117 43 M CB -0.103 32.519 32.600 0.037 0.000 1.334 43 M HN -0.550 7.770 8.290 0.050 0.000 0.407 44 D N -1.894 118.503 120.400 -0.004 0.000 2.178 44 D HA -0.291 4.338 4.640 -0.018 0.000 0.201 44 D C 1.679 177.921 176.300 -0.097 0.000 0.980 44 D CA 3.247 57.227 54.000 -0.035 0.000 0.842 44 D CB -0.361 40.417 40.800 -0.037 0.000 0.948 44 D HN -0.506 7.863 8.370 -0.001 0.000 0.472 45 E N -1.049 119.041 120.200 -0.184 0.000 2.033 45 E HA -0.326 3.811 4.350 -0.355 0.000 0.199 45 E C 1.799 178.077 176.600 -0.537 0.000 1.011 45 E CA 2.900 59.029 56.400 -0.451 0.000 0.815 45 E CB 0.229 29.481 29.700 -0.747 0.000 0.755 45 E HN -0.504 7.674 8.360 -0.134 0.101 0.451 46 F N -6.090 113.815 119.950 -0.074 0.000 2.695 46 F HA 0.101 4.602 4.527 -0.044 0.000 0.303 46 F C -0.714 175.059 175.800 -0.043 0.000 1.091 46 F CA -0.393 57.574 58.000 -0.056 0.000 1.300 46 F CB 0.803 39.765 39.000 -0.063 0.000 1.071 46 F HN -0.825 7.468 8.300 -0.013 0.000 0.578 47 K N -3.913 116.534 120.400 0.079 0.000 3.096 47 K HA -0.355 3.996 4.320 0.022 -0.017 0.266 47 K C -1.168 175.465 176.600 0.056 0.000 1.043 47 K CA 0.732 57.046 56.287 0.045 0.000 0.758 47 K CB -2.910 29.605 32.500 0.026 0.000 1.260 47 K HN 0.130 8.185 8.250 0.026 0.210 0.481 48 V N -8.836 111.122 119.914 0.072 0.000 3.234 48 V HA 0.431 4.616 4.120 0.019 -0.053 0.317 48 V C -0.798 175.302 176.094 0.009 0.000 1.147 48 V CA -3.058 59.262 62.300 0.033 0.000 1.037 48 V CB 2.064 33.898 31.823 0.018 0.000 1.148 48 V HN -0.242 7.914 8.190 0.103 0.096 0.455 49 D N 0.767 121.155 120.400 -0.019 0.000 2.420 49 D HA 0.310 4.941 4.640 -0.015 0.000 0.255 49 D C -0.970 175.290 176.300 -0.067 0.000 1.185 49 D CA -0.524 53.459 54.000 -0.028 0.000 0.904 49 D CB 1.604 42.391 40.800 -0.022 0.000 1.102 49 D HN -0.025 8.224 8.370 -0.028 0.105 0.534 50 I N 3.640 124.156 120.570 -0.090 0.000 2.416 50 I HA -0.191 3.849 4.170 -0.217 0.000 0.288 50 I C -0.790 175.206 176.117 -0.201 0.000 1.051 50 I CA 0.612 61.792 61.300 -0.199 0.000 1.375 50 I CB 0.437 38.274 38.000 -0.273 0.000 1.407 50 I HN 0.407 8.585 8.210 -0.054 0.000 0.516 51 R N 8.334 128.691 120.500 -0.239 0.000 2.310 51 R HA 0.297 4.600 4.340 -0.063 0.000 0.316 51 R C -1.594 174.586 176.300 -0.201 0.000 1.004 51 R CA -1.836 54.177 56.100 -0.145 0.000 0.900 51 R CB 0.470 30.723 30.300 -0.079 0.000 1.152 51 R HN 0.724 8.723 8.270 -0.261 0.115 0.513 52 F N 5.758 125.648 119.950 -0.101 0.000 2.450 52 F HA -0.016 4.383 4.527 -0.213 0.000 0.339 52 F C -0.983 174.756 175.800 -0.101 0.000 1.146 52 F CA -1.347 56.556 58.000 -0.161 0.000 1.267 52 F CB 0.189 39.066 39.000 -0.204 0.000 1.178 52 F HN 0.161 8.530 8.300 0.116 0.000 0.585 53 P HA 0.033 4.481 4.420 0.046 0.000 0.271 53 P C -1.462 175.883 177.300 0.075 0.000 1.226 53 P CA -0.141 63.003 63.100 0.073 0.000 0.765 53 P CB 0.287 32.034 31.700 0.079 0.000 0.835 54 Q N 3.083 122.918 119.800 0.058 0.000 2.471 54 Q HA -0.010 4.366 4.340 0.060 0.000 0.223 54 Q C 1.250 177.284 176.000 0.056 0.000 1.045 54 Q CA -0.292 55.544 55.803 0.054 0.000 0.956 54 Q CB 0.466 29.229 28.738 0.041 0.000 1.249 54 Q HN -0.069 8.229 8.270 0.047 0.000 0.549 55 S N 1.074 116.810 115.700 0.059 0.000 2.368 55 S HA -0.283 4.242 4.470 0.091 0.000 0.226 55 S C 1.089 175.720 174.600 0.052 0.000 1.044 55 S CA 2.918 61.157 58.200 0.066 0.000 1.062 55 S CB -0.490 62.742 63.200 0.053 0.000 0.931 55 S HN 0.482 8.824 8.310 0.054 0.000 0.440 56 G N -0.553 108.270 108.800 0.039 0.000 3.279 56 G HA2 0.039 4.018 3.960 0.032 0.000 0.230 56 G HA3 0.039 4.015 3.960 0.026 0.000 0.230 56 G C -1.190 173.728 174.900 0.029 0.000 1.230 56 G CA -0.754 44.365 45.100 0.031 0.000 0.891 56 G HN 0.084 8.396 8.290 0.037 0.000 0.518 57 A N 0.439 123.280 122.820 0.035 0.000 2.407 57 A HA 0.259 4.593 4.320 0.025 0.000 0.248 57 A C -0.820 176.781 177.584 0.028 0.000 1.082 57 A CA -1.730 50.325 52.037 0.030 0.000 0.785 57 A CB -0.410 18.611 19.000 0.035 0.000 1.020 57 A HN -0.297 7.648 8.150 0.042 0.230 0.489 58 P HA -0.080 4.352 4.420 0.019 0.000 0.221 58 P C -1.505 175.808 177.300 0.022 0.000 1.150 58 P CA 0.965 64.076 63.100 0.019 0.000 0.800 58 P CB 0.423 32.131 31.700 0.013 0.000 0.787 59 D N -2.043 118.372 120.400 0.025 0.000 2.378 59 D HA 0.402 5.059 4.640 0.028 0.000 0.265 59 D C -1.232 175.093 176.300 0.040 0.000 1.229 59 D CA -2.234 51.783 54.000 0.029 0.000 0.914 59 D CB 1.641 42.455 40.800 0.024 0.000 1.140 59 D HN -0.374 7.980 8.370 0.024 0.031 0.516 60 P HA 0.040 4.460 4.420 0.001 0.000 0.239 60 P C -1.715 175.559 177.300 -0.044 0.000 1.184 60 P CA 0.908 64.005 63.100 -0.005 0.000 0.760 60 P CB 0.498 32.219 31.700 0.036 0.000 0.884 61 N N -5.740 112.981 118.700 0.035 0.000 2.200 61 N HA 0.071 4.874 4.740 -0.024 -0.077 0.224 61 N C -1.568 174.030 175.510 0.147 0.000 1.179 61 N CA -1.537 51.547 53.050 0.058 0.000 0.877 61 N CB -0.478 38.025 38.487 0.026 0.000 1.072 61 N HN -0.170 8.135 8.380 0.043 0.101 0.519 62 C N 0.638 120.013 119.300 0.124 0.000 2.563 62 C HA 0.535 5.189 4.460 0.064 -0.156 0.314 62 C C -1.557 173.438 174.990 0.007 0.000 1.199 62 C CA -1.850 57.204 59.018 0.060 0.000 1.564 62 C CB 3.145 30.899 27.740 0.023 0.000 2.173 62 C HN -0.399 7.734 8.230 0.114 0.165 0.485 63 V N 3.500 123.365 119.914 -0.082 0.000 2.540 63 V HA 0.519 4.612 4.120 -0.192 -0.088 0.302 63 V C -1.591 174.390 176.094 -0.188 0.000 1.035 63 V CA -2.071 60.095 62.300 -0.224 0.000 0.873 63 V CB 2.644 34.159 31.823 -0.512 0.000 0.992 63 V HN 0.604 8.754 8.190 -0.065 0.000 0.428 64 T N 9.056 123.509 114.554 -0.169 0.000 2.727 64 T HA 0.484 4.974 4.350 -0.105 -0.203 0.298 64 T C -0.771 173.840 174.700 -0.148 0.000 0.942 64 T CA 0.851 62.876 62.100 -0.125 0.000 0.997 64 T CB 0.314 69.134 68.868 -0.081 0.000 0.917 64 T HN 0.412 8.551 8.240 -0.170 0.000 0.487 65 V N 10.343 130.176 119.914 -0.135 0.000 2.435 65 V HA 0.370 4.592 4.120 -0.141 -0.186 0.290 65 V C -0.467 175.575 176.094 -0.086 0.000 1.030 65 V CA -2.355 59.868 62.300 -0.128 0.000 0.881 65 V CB 0.739 32.475 31.823 -0.144 0.000 0.983 65 V HN 0.641 8.759 8.190 -0.120 0.000 0.445 66 T N 6.860 121.373 114.554 -0.069 0.000 2.945 66 T HA 0.350 4.810 4.350 -0.045 -0.136 0.286 66 T C -0.300 174.380 174.700 -0.035 0.000 1.025 66 T CA -1.257 60.816 62.100 -0.046 0.000 1.039 66 T CB 1.645 70.492 68.868 -0.035 0.000 1.068 66 T HN 0.654 8.723 8.240 -0.073 0.127 0.497 67 G N -0.565 108.220 108.800 -0.025 0.000 2.340 67 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.527 67 G HA3 -0.171 3.784 3.960 -0.009 0.000 0.527 67 G C -1.728 173.164 174.900 -0.013 0.000 1.381 67 G CA -0.772 44.320 45.100 -0.013 0.000 1.001 67 G HN -0.300 7.975 8.290 -0.025 0.000 0.626 68 L N -0.367 120.854 121.223 -0.003 0.000 2.536 68 L HA -0.081 4.256 4.340 -0.005 0.000 0.294 68 L C 0.280 177.144 176.870 -0.010 0.000 1.257 68 L CA -0.324 54.514 54.840 -0.003 0.000 0.850 68 L CB -1.433 40.630 42.059 0.006 0.000 1.105 68 L HN 0.606 8.838 8.230 0.004 0.000 0.517 69 P HA 0.054 4.458 4.420 -0.026 0.000 0.226 69 P C 1.501 178.791 177.300 -0.015 0.000 1.153 69 P CA 1.977 65.066 63.100 -0.018 0.000 0.777 69 P CB 0.254 31.945 31.700 -0.014 0.000 0.794 70 E N -3.288 116.910 120.200 -0.003 0.000 2.190 70 E HA -0.101 4.471 4.350 0.000 -0.222 0.191 70 E C 1.525 178.135 176.600 0.017 0.000 0.978 70 E CA 2.395 58.798 56.400 0.006 0.000 0.839 70 E CB -0.660 29.049 29.700 0.014 0.000 0.787 70 E HN 0.439 8.755 8.360 0.000 0.045 0.473 71 N N -0.389 118.324 118.700 0.022 0.000 2.305 71 N HA -0.061 4.745 4.740 0.110 0.000 0.179 71 N C 2.025 177.518 175.510 -0.029 0.000 1.019 71 N CA 2.219 55.303 53.050 0.057 0.000 0.869 71 N CB -0.112 38.424 38.487 0.082 0.000 1.000 71 N HN -0.267 8.026 8.380 0.014 0.095 0.431 72 V N -0.116 119.764 119.914 -0.057 0.000 2.255 72 V HA -0.481 3.553 4.120 -0.144 0.000 0.247 72 V C 1.188 177.180 176.094 -0.170 0.000 1.051 72 V CA 5.037 67.267 62.300 -0.117 0.000 1.018 72 V CB -0.504 31.270 31.823 -0.081 0.000 0.641 72 V HN 0.422 8.594 8.190 -0.030 0.000 0.445 73 E N -1.711 118.422 120.200 -0.112 0.000 2.086 73 E HA -0.437 3.853 4.350 -0.099 0.000 0.200 73 E C 2.148 178.654 176.600 -0.158 0.000 1.012 73 E CA 3.075 59.412 56.400 -0.105 0.000 0.812 73 E CB -0.816 28.850 29.700 -0.057 0.000 0.743 73 E HN -0.587 7.728 8.360 -0.075 0.000 0.453 74 E N -0.925 119.167 120.200 -0.179 0.000 2.077 74 E HA -0.312 3.973 4.350 -0.108 0.000 0.193 74 E C 2.363 178.542 176.600 -0.702 0.000 0.989 74 E CA 2.133 58.390 56.400 -0.237 0.000 0.800 74 E CB -0.658 29.044 29.700 0.002 0.000 0.746 74 E HN -0.606 7.679 8.360 -0.121 0.002 0.452 75 A N -0.247 121.918 122.820 -1.092 0.000 1.883 75 A HA -0.321 2.482 4.320 -2.529 0.000 0.217 75 A C 2.074 179.353 177.584 -0.508 0.000 1.186 75 A CA 3.036 54.290 52.037 -1.304 0.000 0.624 75 A CB -0.573 17.968 19.000 -0.764 0.000 0.822 75 A HN -0.392 7.223 8.150 -0.752 0.083 0.444 76 I N -1.392 118.993 120.570 -0.309 0.000 2.091 76 I HA -0.687 3.406 4.170 -0.127 0.000 0.239 76 I C 1.520 177.584 176.117 -0.089 0.000 1.061 76 I CA 4.664 65.872 61.300 -0.152 0.000 1.317 76 I CB -0.571 37.360 38.000 -0.116 0.000 1.031 76 I HN -0.006 8.012 8.210 -0.320 0.000 0.401 77 D N -0.999 119.347 120.400 -0.090 0.000 2.172 77 D HA -0.419 4.205 4.640 -0.026 0.000 0.196 77 D C 2.267 178.574 176.300 0.012 0.000 0.999 77 D CA 3.761 57.742 54.000 -0.032 0.000 0.856 77 D CB -0.177 40.611 40.800 -0.020 0.000 0.934 77 D HN -0.568 7.726 8.370 -0.127 0.000 0.453 78 H N -1.500 117.519 119.070 -0.085 0.000 2.428 78 H HA -0.127 4.459 4.556 0.050 0.000 0.296 78 H C 2.120 177.461 175.328 0.020 0.000 1.062 78 H CA 2.647 58.703 56.048 0.013 0.000 1.350 78 H CB 0.352 30.186 29.762 0.119 0.000 1.403 78 H HN -0.838 7.313 8.280 -0.017 0.119 0.533 79 I N 0.068 120.732 120.570 0.156 0.000 2.133 79 I HA -0.536 3.779 4.170 0.242 0.000 0.238 79 I C 1.541 177.703 176.117 0.074 0.000 1.074 79 I CA 3.828 65.211 61.300 0.137 0.000 1.342 79 I CB 0.009 38.045 38.000 0.059 0.000 1.053 79 I HN -0.169 7.948 8.210 0.080 0.142 0.404 80 L N -1.984 119.259 121.223 0.034 0.000 2.127 80 L HA -0.393 3.979 4.340 0.053 0.000 0.211 80 L C 1.972 178.844 176.870 0.003 0.000 1.089 80 L CA 2.987 57.843 54.840 0.027 0.000 0.757 80 L CB -0.529 41.536 42.059 0.010 0.000 0.899 80 L HN -0.021 8.221 8.230 0.019 0.000 0.434 81 N N -1.201 117.475 118.700 -0.040 0.000 2.069 81 N HA -0.318 4.383 4.740 -0.065 0.000 0.191 81 N C 1.706 177.146 175.510 -0.116 0.000 1.031 81 N CA 2.939 55.935 53.050 -0.091 0.000 0.852 81 N CB -0.385 38.009 38.487 -0.154 0.000 1.018 81 N HN -0.564 7.771 8.380 -0.037 0.022 0.423 82 L N -1.231 119.922 121.223 -0.116 0.000 2.217 82 L HA -0.270 3.881 4.340 -0.316 0.000 0.211 82 L C 1.700 178.577 176.870 0.013 0.000 1.107 82 L CA 2.430 57.185 54.840 -0.142 0.000 0.783 82 L CB -0.547 41.516 42.059 0.007 0.000 0.919 82 L HN -0.581 7.590 8.230 -0.099 0.000 0.442 83 E N 0.831 121.099 120.200 0.113 0.000 2.023 83 E HA -0.541 3.978 4.350 0.281 0.000 0.196 83 E C 1.985 178.656 176.600 0.118 0.000 1.003 83 E CA 3.900 60.403 56.400 0.172 0.000 0.809 83 E CB -0.144 29.633 29.700 0.128 0.000 0.755 83 E HN -0.347 7.939 8.360 0.080 0.122 0.449 84 E N -1.226 119.000 120.200 0.043 0.000 2.012 84 E HA -0.438 3.936 4.350 0.040 0.000 0.197 84 E C 2.152 178.754 176.600 0.003 0.000 1.007 84 E CA 3.047 59.460 56.400 0.022 0.000 0.816 84 E CB -0.204 29.494 29.700 -0.004 0.000 0.762 84 E HN -0.671 7.704 8.360 0.026 0.000 0.451 85 E N -0.466 119.692 120.200 -0.070 0.000 2.086 85 E HA -0.375 3.924 4.350 -0.085 0.000 0.205 85 E C 2.642 179.199 176.600 -0.072 0.000 1.027 85 E CA 2.840 59.162 56.400 -0.130 0.000 0.830 85 E CB -0.370 29.163 29.700 -0.278 0.000 0.751 85 E HN -0.734 7.573 8.360 -0.088 0.000 0.456 86 Y N -2.162 118.149 120.300 0.017 0.000 2.114 86 Y HA -0.316 4.246 4.550 0.019 0.000 0.284 86 Y C 2.745 178.656 175.900 0.019 0.000 1.143 86 Y CA 2.485 60.598 58.100 0.022 0.000 1.135 86 Y CB -0.162 38.319 38.460 0.036 0.000 0.980 86 Y HN -0.426 7.785 8.280 -0.122 -0.004 0.499 87 L N -1.128 120.211 121.223 0.193 0.000 2.021 87 L HA -0.630 3.772 4.340 0.102 0.000 0.215 87 L C 1.591 178.505 176.870 0.074 0.000 1.074 87 L CA 2.963 57.868 54.840 0.108 0.000 0.760 87 L CB -0.302 41.805 42.059 0.080 0.000 0.889 87 L HN 0.202 8.557 8.230 0.209 0.000 0.433 88 A N -4.431 118.423 122.820 0.058 0.000 2.023 88 A HA -0.404 3.933 4.320 0.027 0.000 0.223 88 A C 0.908 178.517 177.584 0.041 0.000 1.180 88 A CA 2.231 54.290 52.037 0.036 0.000 0.659 88 A CB -0.286 18.725 19.000 0.019 0.000 0.817 88 A HN -0.080 8.103 8.150 0.056 -0.000 0.466 89 D N -1.930 118.508 120.400 0.062 0.000 2.781 89 D HA 0.102 4.766 4.640 0.040 0.000 0.254 89 D C -1.676 174.654 176.300 0.050 0.000 1.213 89 D CA -0.790 53.244 54.000 0.056 0.000 0.994 89 D CB -0.432 40.412 40.800 0.074 0.000 1.019 89 D HN -0.231 8.039 8.370 0.087 0.152 0.514 90 S N 1.617 117.338 115.700 0.035 0.000 2.539 90 S HA 0.254 4.736 4.470 0.020 0.000 0.235 90 S C -0.151 174.457 174.600 0.013 0.000 1.326 90 S CA -0.663 57.551 58.200 0.023 0.000 1.183 90 S CB 1.371 64.586 63.200 0.025 0.000 1.073 90 S HN -0.736 7.544 8.310 0.032 0.049 0.480 91 G N 3.166 111.971 108.800 0.008 0.000 2.420 91 G HA2 0.319 4.281 3.960 0.004 0.000 0.331 91 G HA3 0.319 4.282 3.960 0.005 0.000 0.331 91 G C -1.592 173.307 174.900 -0.002 0.000 1.168 91 G CA -1.776 43.327 45.100 0.004 0.000 0.936 91 G HN 0.070 8.365 8.290 0.009 0.000 0.479 92 P HA 0.084 4.498 4.420 -0.010 0.000 0.267 92 P C -0.648 176.648 177.300 -0.007 0.000 1.328 92 P CA -0.335 62.761 63.100 -0.007 0.000 0.990 92 P CB -0.053 31.644 31.700 -0.006 0.000 1.168 93 S N 4.193 119.887 115.700 -0.010 0.000 2.569 93 S HA -0.096 4.369 4.470 -0.007 0.000 0.274 93 S C 1.455 176.050 174.600 -0.010 0.000 1.353 93 S CA 0.001 58.195 58.200 -0.010 0.000 1.023 93 S CB 1.018 64.210 63.200 -0.013 0.000 0.876 93 S HN -0.268 8.034 8.310 -0.012 0.000 0.540 94 S N 0.514 116.209 115.700 -0.008 0.000 2.359 94 S HA -0.165 4.301 4.470 -0.007 0.000 0.224 94 S C 0.719 175.313 174.600 -0.010 0.000 1.035 94 S CA 1.880 60.075 58.200 -0.008 0.000 1.018 94 S CB 0.105 63.301 63.200 -0.007 0.000 0.876 94 S HN 0.351 8.657 8.310 -0.008 0.000 0.448 95 G N 0.000 108.793 108.800 -0.011 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 95 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 95 G HN 0.000 8.283 8.290 -0.011 0.000 0.925