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 2ctf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEPE KLGQALTEVY AKANSFTVSS VAAPSWLHRF IIGKKGQNLA DATA SEQUENCE KITQQMPKVH IEFTEGEDKI TLEGPTEDVS VAQEQIEGMV KDLINRSGPS DATA SEQUENCE SG 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N -0.318 115.379 115.700 -0.006 0.000 2.636 2 S HA 0.090 4.556 4.470 -0.006 0.000 0.266 2 S C -1.707 172.890 174.600 -0.005 0.000 1.147 2 S CA -0.442 57.755 58.200 -0.005 0.000 0.815 2 S CB 1.517 64.714 63.200 -0.005 0.000 1.119 2 S HN 0.004 8.311 8.310 -0.006 0.000 0.470 3 S N -0.187 115.510 115.700 -0.005 0.000 3.486 3 S HA -0.156 4.311 4.470 -0.004 0.000 0.371 3 S C -0.491 174.107 174.600 -0.005 0.000 1.001 3 S CA 0.042 58.240 58.200 -0.004 0.000 1.164 3 S CB -0.823 62.374 63.200 -0.004 0.000 0.911 3 S HN -0.109 8.198 8.310 -0.005 0.000 0.472 4 G N 0.259 109.056 108.800 -0.005 0.000 2.562 4 G HA2 0.042 3.999 3.960 -0.005 0.000 0.275 4 G HA3 0.042 3.998 3.960 -0.006 0.000 0.275 4 G C -1.468 173.428 174.900 -0.005 0.000 1.196 4 G CA -0.494 44.602 45.100 -0.006 0.000 0.908 4 G HN 0.000 8.277 8.290 -0.006 0.010 0.524 5 S N 0.126 115.823 115.700 -0.005 0.000 2.552 5 S HA 0.127 4.594 4.470 -0.005 0.000 0.272 5 S C -1.256 173.341 174.600 -0.005 0.000 1.150 5 S CA 0.393 58.590 58.200 -0.005 0.000 0.849 5 S CB 1.105 64.302 63.200 -0.004 0.000 1.113 5 S HN -0.098 8.208 8.310 -0.006 0.000 0.458 6 S N 1.357 117.054 115.700 -0.005 0.000 2.643 6 S HA 0.446 4.913 4.470 -0.005 0.000 0.270 6 S C -0.305 174.293 174.600 -0.004 0.000 1.166 6 S CA -0.084 58.114 58.200 -0.005 0.000 0.815 6 S CB 1.105 64.302 63.200 -0.006 0.000 1.139 6 S HN 0.014 8.321 8.310 -0.005 0.000 0.472 7 G N 0.071 108.869 108.800 -0.004 0.000 2.667 7 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.081 7 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.081 7 G C -1.876 173.023 174.900 -0.002 0.000 1.105 7 G CA 0.329 45.428 45.100 -0.003 0.000 1.326 7 G HN -0.165 8.123 8.290 -0.004 0.000 0.603 8 E N 1.880 122.079 120.200 -0.002 0.000 2.122 8 E HA -0.168 4.182 4.350 -0.001 0.000 0.198 8 E C -1.682 174.918 176.600 -0.001 0.000 1.352 8 E CA -0.348 56.051 56.400 -0.001 0.000 0.705 8 E CB -0.450 29.249 29.700 -0.002 0.000 1.084 8 E HN -0.031 8.328 8.360 -0.002 0.000 0.337 9 P HA -0.030 4.390 4.420 0.000 0.000 0.282 9 P C -0.810 176.491 177.300 0.001 0.000 1.286 9 P CA -0.268 62.832 63.100 0.001 0.000 0.777 9 P CB 0.797 32.498 31.700 0.001 0.000 1.184 10 E N -0.772 119.430 120.200 0.003 0.000 2.231 10 E HA 0.068 4.420 4.350 0.003 0.000 0.277 10 E C -0.480 176.122 176.600 0.004 0.000 0.999 10 E CA -0.172 56.230 56.400 0.003 0.000 0.827 10 E CB 0.346 30.049 29.700 0.005 0.000 1.101 10 E HN 0.171 8.533 8.360 0.003 0.000 0.393 11 K N 2.825 123.227 120.400 0.003 0.000 2.532 11 K HA 0.408 4.730 4.320 0.004 0.000 0.265 11 K C -1.641 174.960 176.600 0.003 0.000 0.948 11 K CA -0.435 55.854 56.287 0.003 0.000 0.842 11 K CB 0.948 33.450 32.500 0.002 0.000 1.392 11 K HN 0.221 8.473 8.250 0.003 0.000 0.436 12 L N -3.327 117.897 121.223 0.003 0.000 2.518 12 L HA 0.396 4.737 4.340 0.001 0.000 0.257 12 L C -1.723 175.148 176.870 0.001 0.000 0.980 12 L CA -0.186 54.655 54.840 0.002 0.000 0.837 12 L CB 2.573 44.633 42.059 0.002 0.000 1.410 12 L HN 0.125 8.357 8.230 0.003 0.000 0.410 13 G N -0.714 108.087 108.800 0.001 0.000 2.299 13 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.219 13 G HA3 -0.130 3.830 3.960 0.001 0.000 0.219 13 G C -1.986 172.913 174.900 -0.000 0.000 2.786 13 G CA -0.508 44.592 45.100 0.000 0.000 1.025 13 G HN 0.104 8.394 8.290 0.000 0.000 0.582 14 Q N 0.759 120.558 119.800 -0.001 0.000 2.375 14 Q HA 0.213 4.552 4.340 -0.002 0.000 0.271 14 Q C 0.005 176.003 176.000 -0.003 0.000 1.074 14 Q CA -1.281 54.521 55.803 -0.002 0.000 0.808 14 Q CB 2.132 30.869 28.738 -0.002 0.000 1.327 14 Q HN -0.082 8.187 8.270 -0.002 0.000 0.441 15 A N 0.974 123.792 122.820 -0.004 0.000 2.665 15 A HA -0.288 4.029 4.320 -0.005 0.000 0.301 15 A C -0.943 176.638 177.584 -0.006 0.000 1.509 15 A CA 0.595 52.629 52.037 -0.005 0.000 0.789 15 A CB -0.846 18.150 19.000 -0.007 0.000 1.024 15 A HN 0.233 8.381 8.150 -0.003 0.000 0.460 16 L N -3.854 117.367 121.223 -0.004 0.000 2.289 16 L HA 0.289 4.625 4.340 -0.006 0.000 0.285 16 L C -0.233 176.635 176.870 -0.002 0.000 1.049 16 L CA 0.052 54.889 54.840 -0.004 0.000 0.804 16 L CB 0.877 42.936 42.059 -0.001 0.000 1.195 16 L HN -0.611 7.608 8.230 -0.003 0.009 0.428 17 T N 0.879 115.431 114.554 -0.004 0.000 2.923 17 T HA 0.081 4.433 4.350 0.003 0.000 0.311 17 T C -0.633 174.070 174.700 0.004 0.000 1.183 17 T CA -1.146 60.953 62.100 -0.001 0.000 1.020 17 T CB 1.529 70.393 68.868 -0.007 0.000 1.165 17 T HN -0.035 8.201 8.240 -0.006 0.000 0.482 18 E N 4.083 124.292 120.200 0.016 0.000 1.881 18 E HA 0.124 4.493 4.350 0.031 0.000 0.264 18 E C -0.626 176.003 176.600 0.048 0.000 1.243 18 E CA 0.187 56.608 56.400 0.035 0.000 0.965 18 E CB -0.810 28.917 29.700 0.044 0.000 1.055 18 E HN 0.223 8.593 8.360 0.016 0.000 0.412 19 V N 1.096 121.025 119.914 0.025 0.000 2.994 19 V HA 0.492 4.587 4.120 -0.042 0.000 0.318 19 V C -0.825 175.297 176.094 0.047 0.000 1.085 19 V CA -1.135 61.150 62.300 -0.026 0.000 0.998 19 V CB 1.426 33.191 31.823 -0.096 0.000 1.063 19 V HN -0.034 8.166 8.190 0.017 0.000 0.447 20 Y N 0.741 121.039 120.300 -0.003 0.000 2.669 20 Y HA 0.479 5.026 4.550 -0.005 0.000 0.335 20 Y C -1.745 174.154 175.900 -0.003 0.000 1.116 20 Y CA -1.473 56.625 58.100 -0.004 0.000 1.081 20 Y CB 1.038 39.497 38.460 -0.003 0.000 1.297 20 Y HN -0.097 7.855 8.280 -0.546 0.000 0.484 21 A N 0.667 123.634 122.820 0.245 0.000 2.572 21 A HA 0.246 4.607 4.320 0.069 0.000 0.295 21 A C -1.496 176.196 177.584 0.179 0.000 1.072 21 A CA -0.510 51.609 52.037 0.136 0.000 0.691 21 A CB 1.895 20.923 19.000 0.046 0.000 1.291 21 A HN 0.248 8.578 8.150 0.299 0.000 0.404 22 K N 0.794 121.272 120.400 0.130 0.000 2.604 22 K HA 0.292 4.665 4.320 0.089 0.000 0.247 22 K C -1.605 175.032 176.600 0.061 0.000 0.956 22 K CA 0.454 56.800 56.287 0.099 0.000 0.896 22 K CB 0.366 32.933 32.500 0.111 0.000 1.131 22 K HN 0.234 8.543 8.250 0.099 0.000 0.440 23 A N 4.340 127.191 122.820 0.050 0.000 2.534 23 A HA 0.027 4.370 4.320 0.037 0.000 0.300 23 A C -1.828 175.781 177.584 0.043 0.000 1.054 23 A CA -0.105 51.956 52.037 0.041 0.000 0.858 23 A CB 1.148 20.169 19.000 0.035 0.000 1.333 23 A HN 0.213 8.394 8.150 0.052 0.000 0.391 24 N N 3.080 121.804 118.700 0.040 0.000 2.454 24 N HA 0.021 4.792 4.740 0.052 0.000 0.285 24 N C -1.005 174.541 175.510 0.060 0.000 1.233 24 N CA 0.771 53.849 53.050 0.047 0.000 1.036 24 N CB -0.171 38.338 38.487 0.037 0.000 1.423 24 N HN 0.250 8.651 8.380 0.035 0.000 0.495 25 S N 3.457 119.205 115.700 0.079 0.000 2.564 25 S HA 0.164 4.699 4.470 0.108 0.000 0.274 25 S C -1.562 173.142 174.600 0.174 0.000 1.124 25 S CA -0.511 57.753 58.200 0.107 0.000 0.869 25 S CB 1.943 65.188 63.200 0.074 0.000 1.105 25 S HN -0.260 8.094 8.310 0.073 0.000 0.472 26 F N 3.538 123.489 119.950 0.001 0.000 2.472 26 F HA 0.052 4.579 4.527 0.001 0.000 0.364 26 F C -0.302 175.499 175.800 0.002 0.000 1.090 26 F CA -0.605 57.395 58.000 0.000 0.000 1.188 26 F CB 0.665 39.664 39.000 -0.003 0.000 1.105 26 F HN 0.209 8.678 8.300 0.282 0.000 0.536 27 T N 9.123 123.479 114.554 -0.331 0.000 2.771 27 T HA 0.269 4.529 4.350 -0.149 0.000 0.281 27 T C -1.913 172.541 174.700 -0.411 0.000 0.982 27 T CA -0.267 61.674 62.100 -0.265 0.000 0.978 27 T CB 1.279 70.054 68.868 -0.156 0.000 0.930 27 T HN 0.072 8.049 8.240 -0.438 0.000 0.447 28 V N 7.168 126.928 119.914 -0.257 0.000 2.376 28 V HA 0.490 4.616 4.120 -0.278 -0.173 0.287 28 V C -1.088 174.934 176.094 -0.120 0.000 1.015 28 V CA -1.067 61.104 62.300 -0.214 0.000 0.834 28 V CB 1.495 33.233 31.823 -0.142 0.000 1.001 28 V HN 0.381 8.474 8.190 -0.162 0.000 0.428 29 S N 6.897 122.528 115.700 -0.115 0.000 2.600 29 S HA 0.355 4.787 4.470 -0.064 0.000 0.300 29 S C -1.563 172.991 174.600 -0.075 0.000 1.087 29 S CA -1.597 56.555 58.200 -0.079 0.000 0.965 29 S CB 2.172 65.329 63.200 -0.073 0.000 1.089 29 S HN -0.054 8.173 8.310 -0.140 0.000 0.496 30 S N 1.844 117.509 115.700 -0.058 0.000 2.578 30 S HA 0.815 5.429 4.470 -0.079 -0.192 0.301 30 S C -0.979 173.590 174.600 -0.052 0.000 1.091 30 S CA -1.622 56.542 58.200 -0.059 0.000 1.032 30 S CB 2.616 65.792 63.200 -0.040 0.000 1.064 30 S HN 0.121 8.403 8.310 -0.047 0.000 0.508 31 V N 1.318 121.196 119.914 -0.060 0.000 2.443 31 V HA 0.100 4.201 4.120 -0.032 0.000 0.293 31 V C -0.996 175.085 176.094 -0.022 0.000 1.021 31 V CA -0.715 61.559 62.300 -0.044 0.000 0.848 31 V CB 3.190 34.977 31.823 -0.060 0.000 0.998 31 V HN 0.780 8.810 8.190 -0.079 0.112 0.424 32 A N 9.428 132.246 122.820 -0.002 0.000 2.513 32 A HA -0.126 4.208 4.320 0.023 0.000 0.274 32 A C -1.259 176.344 177.584 0.031 0.000 1.115 32 A CA 0.611 52.659 52.037 0.019 0.000 0.792 32 A CB -0.706 18.308 19.000 0.023 0.000 1.053 32 A HN 0.621 8.769 8.150 -0.005 0.000 0.515 33 A N 5.048 127.897 122.820 0.047 0.000 2.449 33 A HA 0.556 4.904 4.320 0.045 0.000 0.302 33 A C -3.129 174.495 177.584 0.067 0.000 1.048 33 A CA -2.992 49.081 52.037 0.060 0.000 0.708 33 A CB 1.459 20.510 19.000 0.086 0.000 1.274 33 A HN -0.297 7.883 8.150 0.052 0.000 0.410 34 P HA 0.229 4.688 4.420 0.066 0.000 0.274 34 P C -1.391 175.755 177.300 -0.257 0.000 1.260 34 P CA -0.784 62.272 63.100 -0.074 0.000 0.793 34 P CB 1.641 33.231 31.700 -0.182 0.000 1.048 35 S N -3.968 111.508 115.700 -0.373 0.000 2.549 35 S HA 0.229 3.696 4.470 -1.671 0.000 0.225 35 S C 1.727 175.905 174.600 -0.703 0.000 1.039 35 S CA 0.864 58.484 58.200 -0.967 0.000 0.942 35 S CB 1.386 64.181 63.200 -0.675 0.000 0.881 35 S HN 0.048 8.292 8.310 -0.109 0.000 0.503 36 W N 0.082 121.232 121.300 -0.250 0.000 2.468 36 W HA -0.076 4.515 4.660 -0.115 0.000 0.262 36 W C -0.867 175.631 176.519 -0.035 0.000 1.241 36 W CA 1.268 58.542 57.345 -0.118 0.000 1.232 36 W CB -0.731 28.689 29.460 -0.067 0.000 1.124 36 W HN -0.129 7.997 8.180 -0.089 0.000 0.597 37 L N -6.049 114.762 121.223 -0.687 0.000 3.017 37 L HA 0.449 4.775 4.340 -0.022 0.000 0.255 37 L C -0.778 175.991 176.870 -0.169 0.000 1.247 37 L CA -1.649 52.921 54.840 -0.451 0.000 1.038 37 L CB -2.325 39.127 42.059 -1.012 0.000 1.380 37 L HN -0.644 6.908 8.230 -1.027 0.062 0.548 38 H N 1.891 120.817 119.070 -0.240 0.000 2.489 38 H HA -0.375 3.882 4.556 -0.498 0.000 0.293 38 H C 1.540 176.697 175.328 -0.285 0.000 1.066 38 H CA 3.328 59.172 56.048 -0.340 0.000 1.305 38 H CB 0.533 30.117 29.762 -0.296 0.000 1.386 38 H HN -0.319 7.697 8.280 -0.183 0.155 0.551 39 R N -1.812 118.664 120.500 -0.039 0.000 2.161 39 R HA -0.137 4.106 4.340 -0.162 0.000 0.213 39 R C 0.973 177.134 176.300 -0.232 0.000 1.055 39 R CA 1.539 57.549 56.100 -0.150 0.000 0.996 39 R CB -1.032 29.164 30.300 -0.172 0.000 0.901 39 R HN 0.279 8.527 8.270 0.028 0.039 0.456 40 F N -0.951 118.931 119.950 -0.113 0.000 2.262 40 F HA -0.104 4.385 4.527 -0.063 0.000 0.292 40 F C 1.885 177.624 175.800 -0.102 0.000 1.081 40 F CA 3.375 61.318 58.000 -0.095 0.000 1.355 40 F CB 0.777 39.718 39.000 -0.099 0.000 1.069 40 F HN -0.639 7.614 8.300 0.166 0.148 0.506 41 I N -1.458 119.136 120.570 0.041 0.000 2.454 41 I HA -0.440 3.763 4.170 0.055 0.000 0.254 41 I C 0.773 176.877 176.117 -0.021 0.000 1.156 41 I CA 3.093 64.399 61.300 0.009 0.000 1.433 41 I CB 0.305 38.307 38.000 0.002 0.000 1.082 41 I HN 0.330 8.550 8.210 0.016 0.000 0.432 42 I N -3.342 117.154 120.570 -0.124 0.000 2.429 42 I HA -0.180 3.955 4.170 -0.058 0.000 0.247 42 I C -0.609 175.466 176.117 -0.070 0.000 1.099 42 I CA 1.095 62.325 61.300 -0.116 0.000 1.422 42 I CB 1.229 39.106 38.000 -0.205 0.000 1.112 42 I HN -0.856 7.233 8.210 -0.160 0.025 0.430 43 G N -3.176 105.566 108.800 -0.097 0.000 2.576 43 G HA2 -0.241 3.663 3.960 -0.093 0.000 0.686 43 G HA3 -0.241 3.686 3.960 -0.055 0.000 0.686 43 G C 0.582 175.411 174.900 -0.118 0.000 1.242 43 G CA -0.787 44.259 45.100 -0.090 0.000 0.819 43 G HN -0.746 7.466 8.290 -0.130 0.000 0.655 44 K N 0.642 120.967 120.400 -0.124 0.000 2.032 44 K HA -0.423 3.809 4.320 -0.147 0.000 0.209 44 K C 0.757 177.310 176.600 -0.080 0.000 1.048 44 K CA 2.583 58.800 56.287 -0.117 0.000 0.927 44 K CB 0.165 32.604 32.500 -0.102 0.000 0.712 44 K HN 0.356 8.536 8.250 -0.116 0.000 0.441 45 K N -2.128 118.237 120.400 -0.058 0.000 3.010 45 K HA 0.088 4.381 4.320 -0.044 0.000 0.211 45 K C -0.792 175.787 176.600 -0.034 0.000 1.146 45 K CA -0.738 55.524 56.287 -0.042 0.000 1.070 45 K CB -0.825 31.657 32.500 -0.030 0.000 0.908 45 K HN -0.395 7.822 8.250 -0.055 0.000 0.463 46 G N 0.780 109.554 108.800 -0.043 0.000 2.247 46 G HA2 -0.353 3.751 3.960 -0.037 0.000 0.265 46 G HA3 -0.353 3.591 3.960 -0.027 0.000 0.265 46 G C -0.249 174.641 174.900 -0.016 0.000 0.861 46 G CA 1.247 46.328 45.100 -0.031 0.000 1.289 46 G HN -0.330 7.785 8.290 -0.058 0.140 0.403 47 Q N 2.265 122.057 119.800 -0.013 0.000 2.548 47 Q HA 0.020 4.359 4.340 -0.002 0.000 0.230 47 Q C 1.293 177.296 176.000 0.006 0.000 0.899 47 Q CA 0.601 56.402 55.803 -0.003 0.000 0.936 47 Q CB 1.382 30.118 28.738 -0.004 0.000 1.114 47 Q HN -0.267 7.991 8.270 -0.020 0.000 0.606 48 N N 1.397 120.103 118.700 0.010 0.000 2.043 48 N HA -0.315 4.438 4.740 0.021 0.000 0.193 48 N C 2.323 177.850 175.510 0.028 0.000 1.037 48 N CA 3.672 56.736 53.050 0.023 0.000 0.851 48 N CB -0.221 38.286 38.487 0.033 0.000 1.027 48 N HN -0.552 7.830 8.380 0.003 0.000 0.422 49 L N -0.183 121.059 121.223 0.033 0.000 2.005 49 L HA -0.395 3.972 4.340 0.045 0.000 0.207 49 L C 1.707 178.590 176.870 0.022 0.000 1.072 49 L CA 3.686 58.549 54.840 0.039 0.000 0.744 49 L CB -0.358 41.733 42.059 0.053 0.000 0.895 49 L HN -0.769 7.477 8.230 0.026 0.000 0.433 50 A N -2.348 120.481 122.820 0.015 0.000 1.903 50 A HA -0.381 3.948 4.320 0.015 0.000 0.219 50 A C 2.520 180.112 177.584 0.013 0.000 1.191 50 A CA 3.113 55.158 52.037 0.013 0.000 0.638 50 A CB -0.848 18.156 19.000 0.008 0.000 0.823 50 A HN 0.125 8.282 8.150 0.012 0.000 0.451 51 K N -1.589 118.818 120.400 0.012 0.000 1.978 51 K HA -0.317 4.009 4.320 0.010 0.000 0.214 51 K C 2.398 179.004 176.600 0.011 0.000 1.049 51 K CA 2.717 59.010 56.287 0.011 0.000 0.939 51 K CB -0.258 32.249 32.500 0.011 0.000 0.721 51 K HN -0.182 7.965 8.250 0.012 0.110 0.441 52 I N -1.057 119.520 120.570 0.012 0.000 2.091 52 I HA -0.477 3.697 4.170 0.007 0.000 0.239 52 I C 2.339 178.461 176.117 0.009 0.000 1.061 52 I CA 4.250 65.555 61.300 0.008 0.000 1.317 52 I CB -0.244 37.760 38.000 0.005 0.000 1.031 52 I HN -0.201 8.018 8.210 0.014 0.000 0.401 53 T N -0.708 113.853 114.554 0.012 0.000 2.737 53 T HA -0.463 4.060 4.350 0.020 -0.161 0.269 53 T C 2.232 176.946 174.700 0.022 0.000 1.040 53 T CA 3.398 65.510 62.100 0.019 0.000 1.142 53 T CB -0.556 68.327 68.868 0.025 0.000 0.861 53 T HN 0.203 8.450 8.240 0.012 0.000 0.456 54 Q N 1.035 120.845 119.800 0.018 0.000 2.096 54 Q HA -0.255 4.095 4.340 0.018 0.000 0.204 54 Q C 2.320 178.329 176.000 0.015 0.000 0.982 54 Q CA 2.464 58.277 55.803 0.016 0.000 0.850 54 Q CB -0.475 28.270 28.738 0.013 0.000 0.901 54 Q HN -0.172 7.905 8.270 0.016 0.202 0.422 55 Q N -1.496 118.312 119.800 0.012 0.000 2.212 55 Q HA -0.075 4.271 4.340 0.010 0.000 0.199 55 Q C 0.621 176.628 176.000 0.012 0.000 0.950 55 Q CA 1.080 56.889 55.803 0.011 0.000 0.863 55 Q CB 0.955 29.698 28.738 0.008 0.000 0.944 55 Q HN -0.504 7.684 8.270 0.012 0.089 0.465 56 M N -1.406 118.203 119.600 0.015 0.000 2.236 56 M HA 0.450 4.941 4.480 0.018 0.000 0.228 56 M C -2.128 174.190 176.300 0.030 0.000 0.906 56 M CA -2.489 52.821 55.300 0.018 0.000 0.761 56 M CB 0.305 32.910 32.600 0.010 0.000 1.439 56 M HN 0.054 8.164 8.290 0.014 0.189 0.394 57 P HA -0.064 4.453 4.420 0.053 -0.064 0.217 57 P C 0.307 177.647 177.300 0.066 0.000 1.151 57 P CA 1.267 64.396 63.100 0.048 0.000 0.828 57 P CB 0.507 32.230 31.700 0.037 0.000 0.788 58 K N -2.580 117.856 120.400 0.060 0.000 2.152 58 K HA -0.211 4.161 4.320 0.087 0.000 0.206 58 K C -0.194 176.471 176.600 0.108 0.000 1.048 58 K CA 1.386 57.723 56.287 0.084 0.000 0.933 58 K CB -0.100 32.446 32.500 0.075 0.000 0.721 58 K HN 0.279 8.558 8.250 0.047 0.000 0.447 59 V N -2.548 117.410 119.914 0.075 0.000 2.530 59 V HA 0.015 4.417 4.120 0.055 -0.249 0.282 59 V C -0.465 175.697 176.094 0.115 0.000 1.048 59 V CA -0.334 62.003 62.300 0.062 0.000 0.997 59 V CB 0.687 32.514 31.823 0.008 0.000 0.987 59 V HN -0.947 7.255 8.190 0.056 0.022 0.477 60 H N 9.128 128.195 119.070 -0.005 0.000 2.541 60 H HA 0.271 4.827 4.556 0.001 0.000 0.316 60 H C -1.488 173.806 175.328 -0.055 0.000 1.043 60 H CA -1.356 54.688 56.048 -0.006 0.000 1.232 60 H CB 1.764 31.545 29.762 0.032 0.000 1.406 60 H HN 0.260 8.626 8.280 0.144 0.000 0.469 61 I N 7.846 128.188 120.570 -0.380 0.000 2.312 61 I HA -0.006 3.968 4.170 -0.328 0.000 0.291 61 I C -1.101 174.710 176.117 -0.510 0.000 1.031 61 I CA -0.144 60.924 61.300 -0.387 0.000 1.293 61 I CB 0.518 38.353 38.000 -0.276 0.000 1.403 61 I HN 0.458 8.454 8.210 -0.357 0.000 0.484 62 E N 7.999 127.929 120.200 -0.450 0.000 2.207 62 E HA 0.309 4.496 4.350 -0.272 0.000 0.270 62 E C -2.165 174.181 176.600 -0.424 0.000 0.927 62 E CA -1.913 54.292 56.400 -0.325 0.000 0.799 62 E CB 3.514 33.120 29.700 -0.156 0.000 1.172 62 E HN -0.147 7.971 8.360 -0.403 0.000 0.404 63 F N 1.223 121.095 119.950 -0.131 0.000 2.540 63 F HA 0.384 4.848 4.527 -0.104 0.000 0.317 63 F C -0.021 175.724 175.800 -0.091 0.000 1.104 63 F CA -1.094 56.814 58.000 -0.153 0.000 0.913 63 F CB 3.518 42.322 39.000 -0.326 0.000 1.170 63 F HN 0.248 8.560 8.300 0.020 0.000 0.450 64 T N 0.177 114.860 114.554 0.215 0.000 2.885 64 T HA 0.387 4.815 4.350 0.130 0.000 0.285 64 T C -0.486 174.384 174.700 0.284 0.000 1.019 64 T CA -1.919 60.288 62.100 0.177 0.000 1.010 64 T CB 3.099 72.039 68.868 0.119 0.000 1.022 64 T HN -0.085 8.325 8.240 0.283 0.000 0.466 65 E N 4.675 125.002 120.200 0.211 0.000 2.102 65 E HA -0.084 4.476 4.350 0.349 0.000 0.190 65 E C 0.606 177.286 176.600 0.133 0.000 0.971 65 E CA 1.616 58.145 56.400 0.216 0.000 0.821 65 E CB -0.142 29.646 29.700 0.146 0.000 0.777 65 E HN 0.421 8.869 8.360 0.146 0.000 0.460 66 G N -0.286 108.576 108.800 0.102 0.000 2.524 66 G HA2 -0.065 3.935 3.960 0.067 0.000 0.210 66 G HA3 -0.065 3.932 3.960 0.063 0.000 0.210 66 G C 0.396 175.339 174.900 0.073 0.000 1.187 66 G CA 0.049 45.194 45.100 0.074 0.000 0.825 66 G HN -0.409 7.942 8.290 0.101 0.000 0.558 67 E N 0.868 121.112 120.200 0.074 0.000 2.273 67 E HA -0.190 4.191 4.350 0.052 0.000 0.198 67 E C -0.559 176.086 176.600 0.075 0.000 1.002 67 E CA 0.642 57.081 56.400 0.064 0.000 0.828 67 E CB -0.356 29.378 29.700 0.056 0.000 0.747 67 E HN -0.095 8.311 8.360 0.076 0.000 0.491 68 D N -4.020 116.442 120.400 0.104 0.000 2.697 68 D HA -0.324 4.404 4.640 0.146 0.000 0.235 68 D C -1.366 174.998 176.300 0.107 0.000 1.167 68 D CA 1.244 55.311 54.000 0.112 0.000 0.656 68 D CB -2.132 38.717 40.800 0.081 0.000 1.025 68 D HN 0.284 8.666 8.370 0.119 0.060 0.419 69 K N -8.118 112.351 120.400 0.115 0.000 2.548 69 K HA 0.485 4.841 4.320 0.061 0.000 0.282 69 K C -2.280 174.325 176.600 0.008 0.000 1.006 69 K CA -1.552 54.770 56.287 0.059 0.000 0.892 69 K CB 4.247 36.763 32.500 0.026 0.000 1.499 69 K HN -0.130 8.204 8.250 0.141 0.000 0.433 70 I N 0.751 121.269 120.570 -0.086 0.000 2.389 70 I HA 0.484 4.629 4.170 -0.324 -0.169 0.288 70 I C -0.552 175.452 176.117 -0.188 0.000 0.999 70 I CA -1.376 59.772 61.300 -0.253 0.000 1.129 70 I CB 2.652 40.411 38.000 -0.401 0.000 1.288 70 I HN 0.298 8.471 8.210 -0.061 0.000 0.444 71 T N 10.591 125.035 114.554 -0.183 0.000 2.744 71 T HA 0.196 4.487 4.350 -0.097 0.000 0.291 71 T C -1.291 173.328 174.700 -0.135 0.000 0.957 71 T CA 0.450 62.479 62.100 -0.118 0.000 1.002 71 T CB 0.468 69.300 68.868 -0.061 0.000 0.919 71 T HN 0.009 8.120 8.240 -0.216 0.000 0.468 72 L N 6.697 127.849 121.223 -0.118 0.000 2.325 72 L HA 0.830 5.356 4.340 -0.113 -0.254 0.278 72 L C -1.006 175.795 176.870 -0.115 0.000 1.023 72 L CA -2.177 52.595 54.840 -0.114 0.000 0.811 72 L CB 1.605 43.591 42.059 -0.121 0.000 1.249 72 L HN 0.955 9.015 8.230 -0.109 0.105 0.431 73 E N 0.002 120.150 120.200 -0.087 0.000 2.246 73 E HA 0.456 4.556 4.350 -0.417 0.000 0.266 73 E C -0.845 175.599 176.600 -0.259 0.000 0.880 73 E CA -1.183 55.085 56.400 -0.221 0.000 0.762 73 E CB 3.633 33.365 29.700 0.052 0.000 1.180 73 E HN -0.306 8.042 8.360 -0.020 0.000 0.416 74 G N 1.745 110.135 108.800 -0.682 0.000 2.345 74 G HA2 -0.009 3.969 3.960 0.029 0.000 0.285 74 G HA3 -0.009 3.900 3.960 -0.085 0.000 0.285 74 G C -3.660 171.073 174.900 -0.277 0.000 1.297 74 G CA 0.228 45.152 45.100 -0.293 0.000 0.875 74 G HN -0.009 7.630 8.290 -1.086 0.000 0.506 75 P HA 0.167 4.588 4.420 0.001 0.000 0.271 75 P C 0.179 177.450 177.300 -0.048 0.000 1.226 75 P CA -0.672 62.419 63.100 -0.014 0.000 0.765 75 P CB 0.588 32.309 31.700 0.036 0.000 0.835 76 T N 4.844 119.369 114.554 -0.049 0.000 2.792 76 T HA -0.519 3.791 4.350 -0.066 0.000 0.268 76 T C 1.336 176.022 174.700 -0.023 0.000 1.059 76 T CA 3.306 65.381 62.100 -0.042 0.000 1.136 76 T CB -0.044 68.812 68.868 -0.020 0.000 0.846 76 T HN 0.562 8.777 8.240 -0.041 0.000 0.489 77 E N 0.086 120.280 120.200 -0.010 0.000 2.015 77 E HA -0.284 4.065 4.350 -0.002 0.000 0.191 77 E C 1.542 178.136 176.600 -0.010 0.000 0.991 77 E CA 3.501 59.898 56.400 -0.004 0.000 0.802 77 E CB -0.387 29.314 29.700 0.003 0.000 0.759 77 E HN -0.062 8.249 8.360 -0.005 0.046 0.447 78 D N -0.582 119.812 120.400 -0.010 0.000 2.103 78 D HA -0.138 4.498 4.640 -0.008 0.000 0.199 78 D C 2.496 178.780 176.300 -0.026 0.000 0.978 78 D CA 2.931 56.924 54.000 -0.011 0.000 0.829 78 D CB 0.160 40.960 40.800 -0.000 0.000 0.981 78 D HN -0.579 7.787 8.370 -0.006 0.000 0.464 79 V N -1.139 118.748 119.914 -0.045 0.000 2.439 79 V HA -0.451 3.629 4.120 -0.067 0.000 0.253 79 V C 2.003 178.065 176.094 -0.053 0.000 1.074 79 V CA 3.711 65.971 62.300 -0.067 0.000 1.076 79 V CB -1.273 30.485 31.823 -0.107 0.000 0.664 79 V HN 0.400 8.460 8.190 -0.048 0.102 0.461 80 S N -1.694 113.983 115.700 -0.039 0.000 2.371 80 S HA -0.225 4.393 4.470 -0.033 -0.167 0.224 80 S C 2.261 176.847 174.600 -0.023 0.000 1.029 80 S CA 3.035 61.218 58.200 -0.028 0.000 0.978 80 S CB -0.180 63.009 63.200 -0.017 0.000 0.833 80 S HN -0.615 7.651 8.310 -0.035 0.023 0.466 81 V N 1.850 121.753 119.914 -0.019 0.000 2.358 81 V HA -0.422 3.691 4.120 -0.011 0.000 0.246 81 V C 1.433 177.516 176.094 -0.018 0.000 1.047 81 V CA 3.592 65.883 62.300 -0.014 0.000 1.035 81 V CB -0.295 31.522 31.823 -0.009 0.000 0.658 81 V HN -0.555 7.534 8.190 -0.019 0.090 0.452 82 A N 0.064 122.869 122.820 -0.025 0.000 1.841 82 A HA -0.301 4.005 4.320 -0.023 0.000 0.214 82 A C 1.331 178.891 177.584 -0.040 0.000 1.195 82 A CA 3.390 55.408 52.037 -0.031 0.000 0.611 82 A CB -0.427 18.550 19.000 -0.039 0.000 0.835 82 A HN 0.488 8.622 8.150 -0.027 0.000 0.443 83 Q N -1.508 118.262 119.800 -0.050 0.000 2.197 83 Q HA -0.388 3.911 4.340 -0.069 0.000 0.207 83 Q C 2.214 178.193 176.000 -0.036 0.000 0.984 83 Q CA 2.975 58.746 55.803 -0.054 0.000 0.869 83 Q CB -0.544 28.160 28.738 -0.057 0.000 0.906 83 Q HN 0.014 8.253 8.270 -0.051 0.000 0.426 84 E N 0.467 120.651 120.200 -0.026 0.000 2.046 84 E HA -0.307 4.034 4.350 -0.014 0.000 0.190 84 E C 2.223 178.816 176.600 -0.011 0.000 0.982 84 E CA 2.305 58.696 56.400 -0.016 0.000 0.800 84 E CB -0.237 29.456 29.700 -0.011 0.000 0.756 84 E HN -0.581 7.737 8.360 -0.027 0.026 0.449 85 Q N -1.601 118.193 119.800 -0.011 0.000 2.234 85 Q HA -0.279 4.060 4.340 -0.001 0.000 0.206 85 Q C 2.916 178.915 176.000 -0.001 0.000 0.980 85 Q CA 3.029 58.829 55.803 -0.004 0.000 0.869 85 Q CB 0.009 28.744 28.738 -0.004 0.000 0.912 85 Q HN -0.397 7.792 8.270 -0.015 0.073 0.436 86 I N -1.328 119.236 120.570 -0.009 0.000 2.480 86 I HA -0.281 3.897 4.170 0.012 0.000 0.251 86 I C 1.739 177.857 176.117 0.002 0.000 1.124 86 I CA 2.878 64.176 61.300 -0.003 0.000 1.444 86 I CB -0.013 37.972 38.000 -0.026 0.000 1.098 86 I HN -0.403 7.669 8.210 -0.019 0.126 0.428 87 E N -0.166 120.031 120.200 -0.005 0.000 2.265 87 E HA -0.334 4.018 4.350 0.003 0.000 0.196 87 E C 2.668 179.272 176.600 0.007 0.000 0.996 87 E CA 2.859 59.259 56.400 0.001 0.000 0.832 87 E CB -0.478 29.221 29.700 -0.003 0.000 0.756 87 E HN -0.446 7.815 8.360 -0.011 0.093 0.491 88 G N -1.465 107.339 108.800 0.006 0.000 2.437 88 G HA2 -0.063 3.903 3.960 0.009 0.000 0.212 88 G HA3 -0.063 3.902 3.960 0.008 0.000 0.212 88 G C 0.802 175.709 174.900 0.012 0.000 1.174 88 G CA 1.576 46.681 45.100 0.009 0.000 0.811 88 G HN -0.477 7.771 8.290 0.004 0.045 0.537 89 M N 1.088 120.696 119.600 0.014 0.000 2.175 89 M HA -0.229 4.260 4.480 0.016 0.000 0.264 89 M C 1.949 178.255 176.300 0.010 0.000 1.063 89 M CA 3.433 58.743 55.300 0.017 0.000 1.119 89 M CB -0.210 32.406 32.600 0.026 0.000 1.377 89 M HN -0.758 7.540 8.290 0.013 0.000 0.415 90 V N 0.811 120.731 119.914 0.010 0.000 2.490 90 V HA -0.546 3.558 4.120 -0.028 0.000 0.250 90 V C 1.629 177.728 176.094 0.008 0.000 1.061 90 V CA 4.356 66.655 62.300 -0.003 0.000 1.064 90 V CB -0.506 31.321 31.823 0.008 0.000 0.670 90 V HN 0.218 8.416 8.190 0.014 0.000 0.461 91 K N -0.358 120.053 120.400 0.018 0.000 2.031 91 K HA -0.332 4.011 4.320 0.038 0.000 0.205 91 K C 1.234 177.849 176.600 0.024 0.000 1.049 91 K CA 2.844 59.147 56.287 0.026 0.000 0.939 91 K CB -0.638 31.875 32.500 0.021 0.000 0.717 91 K HN -0.804 7.344 8.250 0.015 0.112 0.438 92 D N 0.097 120.506 120.400 0.015 0.000 2.123 92 D HA -0.261 4.386 4.640 0.013 0.000 0.196 92 D C 2.394 178.697 176.300 0.005 0.000 0.992 92 D CA 3.275 57.282 54.000 0.011 0.000 0.833 92 D CB -0.024 40.783 40.800 0.011 0.000 0.954 92 D HN -0.623 7.755 8.370 0.013 0.000 0.455 93 L N -1.530 119.688 121.223 -0.007 0.000 2.012 93 L HA -0.396 3.905 4.340 -0.064 0.000 0.210 93 L C 2.302 179.188 176.870 0.027 0.000 1.073 93 L CA 3.130 57.946 54.840 -0.040 0.000 0.748 93 L CB -0.062 41.935 42.059 -0.104 0.000 0.891 93 L HN -0.312 7.915 8.230 -0.006 0.000 0.431 94 I N -1.571 119.052 120.570 0.089 0.000 2.202 94 I HA -0.511 3.848 4.170 0.315 0.000 0.242 94 I C 1.875 178.040 176.117 0.080 0.000 1.091 94 I CA 3.532 64.936 61.300 0.173 0.000 1.368 94 I CB -0.240 37.869 38.000 0.181 0.000 1.058 94 I HN -0.586 7.658 8.210 0.058 0.000 0.410 95 N N -1.263 117.464 118.700 0.046 0.000 2.094 95 N HA -0.380 4.372 4.740 0.021 0.000 0.191 95 N C 1.692 177.209 175.510 0.011 0.000 1.023 95 N CA 2.935 55.999 53.050 0.023 0.000 0.857 95 N CB -0.543 37.954 38.487 0.017 0.000 1.013 95 N HN 0.024 8.432 8.380 0.046 0.000 0.426 96 R N -2.144 118.360 120.500 0.007 0.000 2.070 96 R HA -0.170 4.166 4.340 -0.005 0.000 0.233 96 R C 1.207 177.499 176.300 -0.014 0.000 1.137 96 R CA 1.261 57.356 56.100 -0.008 0.000 0.945 96 R CB 0.029 30.315 30.300 -0.023 0.000 0.845 96 R HN -0.374 7.893 8.270 0.010 0.009 0.430 97 S N -0.772 114.923 115.700 -0.009 0.000 2.481 97 S HA -0.161 4.285 4.470 -0.039 0.000 0.282 97 S C -0.395 174.180 174.600 -0.041 0.000 1.243 97 S CA 1.505 59.688 58.200 -0.028 0.000 1.078 97 S CB 0.077 63.265 63.200 -0.020 0.000 0.916 97 S HN -0.658 7.660 8.310 0.012 0.000 0.495 98 G N 5.043 113.815 108.800 -0.047 0.000 2.623 98 G HA2 -0.186 3.746 3.960 -0.047 0.000 0.281 98 G HA3 -0.186 3.738 3.960 -0.060 0.000 0.281 98 G C -2.482 172.401 174.900 -0.029 0.000 1.087 98 G CA -0.879 44.193 45.100 -0.047 0.000 1.244 98 G HN -0.094 8.170 8.290 -0.044 0.000 0.544 99 P HA 0.074 4.487 4.420 -0.011 0.000 0.270 99 P C -0.289 177.003 177.300 -0.015 0.000 1.242 99 P CA -0.462 62.629 63.100 -0.014 0.000 0.768 99 P CB 0.778 32.472 31.700 -0.011 0.000 0.820 100 S N 3.784 119.477 115.700 -0.012 0.000 2.448 100 S HA 0.082 4.543 4.470 -0.015 0.000 0.279 100 S C 0.517 175.112 174.600 -0.009 0.000 1.195 100 S CA -0.162 58.031 58.200 -0.012 0.000 1.051 100 S CB 0.539 63.733 63.200 -0.010 0.000 0.948 100 S HN 0.151 8.455 8.310 -0.010 0.000 0.493 101 S N 6.373 122.067 115.700 -0.009 0.000 2.335 101 S HA -0.046 4.420 4.470 -0.006 0.000 0.217 101 S C 0.064 174.660 174.600 -0.006 0.000 1.032 101 S CA 1.595 59.791 58.200 -0.007 0.000 0.985 101 S CB 0.704 63.899 63.200 -0.008 0.000 0.896 101 S HN 0.563 8.866 8.310 -0.011 0.000 0.445 102 G N 0.000 108.796 108.800 -0.007 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 102 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 102 G HN 0.000 8.285 8.290 -0.008 0.000 0.925