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 1ub4_1_A DATA FIRST_RESID 2 DATA SEQUENCE VSRYVPDMGD LIWVDFDPXX XXXXXGHRPA VVLSPFMYNN KTGMCLCVPC DATA SEQUENCE TTQSKGYPFE VVLSGQERDG VALADQVKSI AWRARGATKK GTVAPEELQL DATA SEQUENCE IKAKINVLIG 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.125 176.094 0.051 0.000 1.182 2 V CA 0.000 62.324 62.300 0.039 0.000 1.235 2 V CB 0.000 31.847 31.823 0.039 0.000 1.184 3 S N 4.807 120.541 115.700 0.056 0.000 2.457 3 S HA 0.775 5.243 4.470 -0.003 0.000 0.289 3 S C -0.401 174.256 174.600 0.096 0.000 1.163 3 S CA -0.802 57.440 58.200 0.070 0.000 1.078 3 S CB 0.991 64.227 63.200 0.059 0.000 0.987 3 S HN 0.543 nan 8.310 nan 0.000 0.482 4 R N 1.689 122.263 120.500 0.123 0.000 2.673 4 R HA 0.289 4.626 4.340 -0.003 0.000 0.281 4 R C -1.228 175.200 176.300 0.213 0.000 0.991 4 R CA -0.881 55.322 56.100 0.172 0.000 0.896 4 R CB 1.139 31.543 30.300 0.173 0.000 1.201 4 R HN 0.695 nan 8.270 nan 0.000 0.457 5 Y N 1.897 122.265 120.300 0.114 0.000 2.442 5 Y HA 0.309 4.856 4.550 -0.004 0.000 0.330 5 Y C -0.669 175.259 175.900 0.046 0.000 1.129 5 Y CA -0.079 58.061 58.100 0.066 0.000 1.365 5 Y CB 0.767 39.249 38.460 0.035 0.000 1.233 5 Y HN 0.208 nan 8.280 nan 0.000 0.529 6 V N 9.251 128.760 119.914 -0.674 0.000 2.531 6 V HA 0.385 4.503 4.120 -0.003 0.000 0.301 6 V C -2.195 173.208 176.094 -1.151 0.000 1.034 6 V CA -1.967 59.827 62.300 -0.844 0.000 0.865 6 V CB 1.706 33.449 31.823 -0.134 0.000 0.995 6 V HN 0.758 nan 8.190 nan 0.000 0.424 7 P HA 0.280 nan 4.420 nan 0.000 0.275 7 P C -1.038 176.106 177.300 -0.259 0.000 1.228 7 P CA -0.156 62.479 63.100 -0.776 0.000 0.786 7 P CB 1.289 32.582 31.700 -0.679 0.000 0.927 8 D N 1.317 121.676 120.400 -0.068 0.000 2.272 8 D HA 0.257 4.895 4.640 -0.003 0.000 0.247 8 D C 0.268 176.578 176.300 0.017 0.000 0.990 8 D CA -0.696 53.321 54.000 0.027 0.000 0.931 8 D CB 1.442 42.259 40.800 0.028 0.000 1.195 8 D HN 0.336 nan 8.370 nan 0.000 0.477 9 M N 0.671 120.292 119.600 0.034 0.000 2.260 9 M HA 0.172 4.650 4.480 -0.003 0.000 0.348 9 M C 1.015 177.329 176.300 0.024 0.000 1.342 9 M CA 1.199 56.516 55.300 0.028 0.000 1.040 9 M CB 0.047 32.665 32.600 0.031 0.000 1.810 9 M HN 0.715 nan 8.290 nan 0.000 0.453 10 G N 2.998 111.813 108.800 0.025 0.000 2.225 10 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.254 10 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.254 10 G C -0.341 174.574 174.900 0.026 0.000 0.988 10 G CA 0.177 45.291 45.100 0.023 0.000 0.625 10 G HN 0.715 nan 8.290 nan 0.000 0.527 11 D N 0.122 120.542 120.400 0.035 0.000 2.399 11 D HA 0.452 5.090 4.640 -0.003 0.000 0.241 11 D C 0.371 176.695 176.300 0.041 0.000 1.133 11 D CA -0.117 53.910 54.000 0.044 0.000 0.890 11 D CB 1.425 42.288 40.800 0.104 0.000 1.201 11 D HN 0.281 nan 8.370 nan 0.000 0.432 12 L N 3.628 124.858 121.223 0.011 0.000 2.272 12 L HA 0.436 4.774 4.340 -0.003 0.000 0.289 12 L C -0.507 176.355 176.870 -0.012 0.000 1.032 12 L CA -0.316 54.532 54.840 0.013 0.000 0.810 12 L CB 0.358 42.407 42.059 -0.016 0.000 1.205 12 L HN 0.344 nan 8.230 nan 0.000 0.422 13 I N 0.391 121.000 120.570 0.065 0.000 2.957 13 I HA 0.577 4.745 4.170 -0.003 0.000 0.310 13 I C -1.412 174.851 176.117 0.243 0.000 1.063 13 I CA -0.791 60.560 61.300 0.084 0.000 1.033 13 I CB 1.949 40.054 38.000 0.175 0.000 1.230 13 I HN 0.480 nan 8.210 nan 0.000 0.447 14 W N 3.501 124.775 121.300 -0.044 0.000 2.376 14 W HA 0.591 5.250 4.660 -0.002 0.000 0.312 14 W C -0.804 175.744 176.519 0.049 0.000 1.060 14 W CA -1.165 56.130 57.345 -0.083 0.000 1.221 14 W CB 1.646 30.926 29.460 -0.301 0.000 1.281 14 W HN 0.160 nan 8.180 nan 0.000 0.456 15 V N 5.705 125.798 119.914 0.299 0.000 2.407 15 V HA 0.190 4.308 4.120 -0.003 0.000 0.278 15 V C 0.204 176.451 176.094 0.255 0.000 1.037 15 V CA -0.633 61.835 62.300 0.279 0.000 0.900 15 V CB 1.039 33.023 31.823 0.268 0.000 0.983 15 V HN 0.307 nan 8.190 nan 0.000 0.459 16 D N 4.412 124.937 120.400 0.208 0.000 2.312 16 D HA 0.651 5.289 4.640 -0.003 0.000 0.248 16 D C -0.490 175.908 176.300 0.164 0.000 1.086 16 D CA 0.176 54.233 54.000 0.095 0.000 0.948 16 D CB 1.851 42.692 40.800 0.068 0.000 1.162 16 D HN 0.435 nan 8.370 nan 0.000 0.446 17 F N -1.924 118.054 119.950 0.047 0.000 2.688 17 F HA 0.264 4.789 4.527 -0.004 0.000 0.308 17 F C -0.968 174.832 175.800 0.000 0.000 1.117 17 F CA -1.273 56.739 58.000 0.021 0.000 0.976 17 F CB 0.943 39.950 39.000 0.011 0.000 1.291 17 F HN -0.039 nan 8.300 nan 0.000 0.439 18 D N 3.871 124.409 120.400 0.231 0.000 2.371 18 D HA 0.287 4.925 4.640 -0.003 0.000 0.256 18 D C -1.831 174.606 176.300 0.229 0.000 1.193 18 D CA -0.511 53.560 54.000 0.118 0.000 0.881 18 D CB 1.056 41.911 40.800 0.092 0.000 1.143 18 D HN 0.465 nan 8.370 nan 0.000 0.473 28 H N -0.996 117.553 119.070 -0.868 0.000 3.094 28 H HA 0.713 5.267 4.556 -0.003 0.000 0.335 28 H C -1.334 173.932 175.328 -0.104 0.000 1.254 28 H CA -1.254 54.542 56.048 -0.420 0.000 1.240 28 H CB 1.024 30.517 29.762 -0.448 0.000 1.936 28 H HN 0.305 nan 8.280 nan 0.000 0.536 29 R N 1.959 122.640 120.500 0.303 0.000 2.494 29 R HA 0.427 4.765 4.340 -0.003 0.000 0.305 29 R C -2.977 173.427 176.300 0.173 0.000 0.959 29 R CA -2.010 54.227 56.100 0.228 0.000 0.864 29 R CB 2.151 32.589 30.300 0.229 0.000 1.159 29 R HN 0.479 nan 8.270 nan 0.000 0.446 30 P HA 0.296 nan 4.420 nan 0.000 0.279 30 P C -1.270 176.155 177.300 0.208 0.000 1.239 30 P CA -0.213 63.059 63.100 0.286 0.000 0.789 30 P CB 1.338 33.218 31.700 0.299 0.000 0.933 31 A N 2.176 125.117 122.820 0.201 0.000 2.606 31 A HA 0.622 4.940 4.320 -0.003 0.000 0.293 31 A C -1.382 176.275 177.584 0.122 0.000 1.082 31 A CA -0.583 51.543 52.037 0.148 0.000 0.685 31 A CB 1.161 20.251 19.000 0.151 0.000 1.284 31 A HN 0.272 nan 8.150 nan 0.000 0.408 32 V N 1.494 121.466 119.914 0.098 0.000 2.398 32 V HA 0.384 4.501 4.120 -0.003 0.000 0.286 32 V C 0.024 176.160 176.094 0.070 0.000 1.026 32 V CA -0.559 61.787 62.300 0.076 0.000 0.868 32 V CB 1.421 33.284 31.823 0.066 0.000 0.982 32 V HN 0.664 nan 8.190 nan 0.000 0.443 33 V N 6.793 126.742 119.914 0.059 0.000 2.555 33 V HA 0.191 4.309 4.120 -0.003 0.000 0.286 33 V C 0.904 177.020 176.094 0.037 0.000 1.044 33 V CA 0.158 62.486 62.300 0.047 0.000 1.026 33 V CB 1.206 33.041 31.823 0.020 0.000 0.981 33 V HN 0.754 nan 8.190 nan 0.000 0.480 34 L N 3.249 124.493 121.223 0.035 0.000 2.575 34 L HA 0.165 4.503 4.340 -0.003 0.000 0.228 34 L C 1.112 177.983 176.870 0.002 0.000 1.075 34 L CA 0.233 55.084 54.840 0.020 0.000 0.867 34 L CB 0.377 42.446 42.059 0.016 0.000 1.097 34 L HN 0.766 nan 8.230 nan 0.000 0.485 35 S N 0.122 115.826 115.700 0.006 0.000 2.654 35 S HA 0.555 5.023 4.470 -0.003 0.000 0.283 35 S C -2.620 172.007 174.600 0.045 0.000 1.180 35 S CA -1.563 56.629 58.200 -0.013 0.000 1.021 35 S CB 1.236 64.404 63.200 -0.054 0.000 1.018 35 S HN -0.154 nan 8.310 nan 0.000 0.532 36 P HA 0.176 nan 4.420 nan 0.000 0.277 36 P C 0.630 178.014 177.300 0.139 0.000 1.240 36 P CA -0.646 62.518 63.100 0.107 0.000 0.798 36 P CB 0.375 32.135 31.700 0.099 0.000 0.979 37 F N 2.696 122.648 119.950 0.004 0.000 2.085 37 F HA -0.274 4.252 4.527 -0.001 0.000 0.299 37 F C 2.444 178.257 175.800 0.021 0.000 1.096 37 F CA 2.112 60.094 58.000 -0.030 0.000 1.227 37 F CB -0.585 38.386 39.000 -0.048 0.000 0.983 37 F HN 0.195 nan 8.300 nan 0.000 0.482 38 M N -1.135 118.473 119.600 0.014 0.000 2.080 38 M HA -0.270 4.208 4.480 -0.003 0.000 0.260 38 M C 2.273 178.510 176.300 -0.105 0.000 1.068 38 M CA 2.243 57.492 55.300 -0.085 0.000 1.109 38 M CB -0.654 32.001 32.600 0.092 0.000 1.342 38 M HN 0.438 nan 8.290 nan 0.000 0.405 39 Y N 1.240 121.490 120.300 -0.084 0.000 2.163 39 Y HA -0.254 4.293 4.550 -0.004 0.000 0.288 39 Y C 1.929 177.806 175.900 -0.038 0.000 1.136 39 Y CA 2.113 60.187 58.100 -0.043 0.000 1.147 39 Y CB -0.461 37.995 38.460 -0.006 0.000 0.987 39 Y HN 0.371 nan 8.280 nan 0.000 0.509 40 N N 0.693 119.408 118.700 0.025 0.000 2.104 40 N HA -0.212 4.526 4.740 -0.003 0.000 0.190 40 N C 1.526 177.070 175.510 0.056 0.000 1.024 40 N CA 1.591 54.676 53.050 0.059 0.000 0.853 40 N CB -0.773 37.651 38.487 -0.105 0.000 1.008 40 N HN 0.437 nan 8.380 nan 0.000 0.424 41 N N 1.074 119.605 118.700 -0.282 0.000 2.171 41 N HA -0.093 4.645 4.740 -0.003 0.000 0.184 41 N C 1.499 176.908 175.510 -0.169 0.000 1.021 41 N CA 1.048 53.931 53.050 -0.279 0.000 0.854 41 N CB -0.006 38.001 38.487 -0.801 0.000 0.994 41 N HN 0.250 nan 8.380 nan 0.000 0.426 42 K N -0.790 119.477 120.400 -0.221 0.000 2.103 42 K HA -0.054 4.264 4.320 -0.003 0.000 0.204 42 K C 1.538 178.011 176.600 -0.212 0.000 1.052 42 K CA 1.710 57.887 56.287 -0.184 0.000 0.945 42 K CB -0.175 32.227 32.500 -0.164 0.000 0.722 42 K HN 0.399 nan 8.250 nan 0.000 0.443 43 T N -4.109 110.254 114.554 -0.318 0.000 3.037 43 T HA 0.199 4.547 4.350 -0.003 0.000 0.252 43 T C 1.374 175.903 174.700 -0.285 0.000 1.073 43 T CA 0.580 62.479 62.100 -0.335 0.000 1.091 43 T CB 0.383 68.912 68.868 -0.566 0.000 0.935 43 T HN 0.367 nan 8.240 nan 0.000 0.488 44 G N 1.448 110.092 108.800 -0.260 0.000 2.162 44 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.260 44 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.260 44 G C -0.016 174.517 174.900 -0.611 0.000 0.976 44 G CA 0.556 45.310 45.100 -0.577 0.000 0.655 44 G HN 0.596 nan 8.290 nan 0.000 0.533 45 M N -0.470 119.052 119.600 -0.130 0.000 2.777 45 M HA 0.702 5.180 4.480 -0.003 0.000 0.307 45 M C 0.409 177.021 176.300 0.519 0.000 1.228 45 M CA -0.403 54.974 55.300 0.129 0.000 0.871 45 M CB 2.555 35.214 32.600 0.099 0.000 1.721 45 M HN 0.790 nan 8.290 nan 0.000 0.487 46 C N -0.129 119.488 119.300 0.528 0.000 3.284 46 C HA 0.692 5.150 4.460 -0.003 0.000 0.338 46 C C -1.303 173.851 174.990 0.274 0.000 1.237 46 C CA -1.223 58.060 59.018 0.441 0.000 1.276 46 C CB 0.391 28.298 27.740 0.278 0.000 1.601 46 C HN 0.916 nan 8.230 nan 0.000 0.494 47 L N 2.343 123.663 121.223 0.160 0.000 2.307 47 L HA 0.792 5.130 4.340 -0.003 0.000 0.282 47 L C 0.550 177.469 176.870 0.080 0.000 1.051 47 L CA 0.142 55.032 54.840 0.084 0.000 0.804 47 L CB 1.315 43.375 42.059 0.003 0.000 1.197 47 L HN 1.158 nan 8.230 nan 0.000 0.431 48 C N 1.232 120.581 119.300 0.081 0.000 3.332 48 C HA 0.858 5.316 4.460 -0.003 0.000 0.329 48 C C -0.567 174.466 174.990 0.072 0.000 1.434 48 C CA -0.880 58.186 59.018 0.080 0.000 1.314 48 C CB 1.279 29.082 27.740 0.105 0.000 1.664 48 C HN 0.635 nan 8.230 nan 0.000 0.457 49 V N -2.164 117.796 119.914 0.076 0.000 2.735 49 V HA 0.889 5.007 4.120 -0.003 0.000 0.310 49 V C -2.764 173.381 176.094 0.085 0.000 1.061 49 V CA -1.757 60.588 62.300 0.074 0.000 0.913 49 V CB 1.612 33.480 31.823 0.076 0.000 1.005 49 V HN 1.000 nan 8.190 nan 0.000 0.428 50 P HA 0.373 nan 4.420 nan 0.000 0.277 50 P C -0.646 176.708 177.300 0.090 0.000 1.240 50 P CA -0.157 62.995 63.100 0.086 0.000 0.798 50 P CB 1.368 33.108 31.700 0.065 0.000 0.979 51 C N 0.583 119.943 119.300 0.100 0.000 2.470 51 C HA 0.835 5.293 4.460 -0.003 0.000 0.341 51 C C 0.516 175.559 174.990 0.088 0.000 1.190 51 C CA 0.034 59.111 59.018 0.099 0.000 1.904 51 C CB 1.624 29.433 27.740 0.115 0.000 2.354 51 C HN 0.676 nan 8.230 nan 0.000 0.509 52 T N -0.822 113.779 114.554 0.079 0.000 2.889 52 T HA 0.410 4.758 4.350 -0.003 0.000 0.315 52 T C 0.659 175.397 174.700 0.063 0.000 1.291 52 T CA 0.101 62.239 62.100 0.064 0.000 1.028 52 T CB 1.335 70.229 68.868 0.043 0.000 1.235 52 T HN 0.844 nan 8.240 nan 0.000 0.491 53 T N 0.825 115.414 114.554 0.057 0.000 3.100 53 T HA 0.173 4.521 4.350 -0.003 0.000 0.253 53 T C 0.814 175.538 174.700 0.041 0.000 1.118 53 T CA 0.350 62.482 62.100 0.053 0.000 1.058 53 T CB -0.124 68.776 68.868 0.053 0.000 0.953 53 T HN 0.614 nan 8.240 nan 0.000 0.515 54 Q N 3.307 123.128 119.800 0.035 0.000 3.184 54 Q HA 0.229 4.567 4.340 -0.003 0.000 0.288 54 Q C -0.216 175.802 176.000 0.031 0.000 1.412 54 Q CA -0.512 55.306 55.803 0.025 0.000 0.991 54 Q CB -0.069 28.675 28.738 0.011 0.000 1.688 54 Q HN 0.629 nan 8.270 nan 0.000 0.554 55 S N 0.112 115.836 115.700 0.040 0.000 2.549 55 S HA 0.209 4.677 4.470 -0.003 0.000 0.279 55 S C 0.474 175.104 174.600 0.049 0.000 1.321 55 S CA -0.555 57.676 58.200 0.052 0.000 1.054 55 S CB 1.410 64.641 63.200 0.053 0.000 0.899 55 S HN 0.448 nan 8.310 nan 0.000 0.497 56 K N 0.966 121.406 120.400 0.067 0.000 2.477 56 K HA 0.326 4.644 4.320 -0.003 0.000 0.208 56 K C 1.044 177.698 176.600 0.090 0.000 1.117 56 K CA 0.168 56.494 56.287 0.066 0.000 1.039 56 K CB 0.734 33.267 32.500 0.055 0.000 0.937 56 K HN 1.021 nan 8.250 nan 0.000 0.570 57 G N 1.838 110.698 108.800 0.101 0.000 2.143 57 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.249 57 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.249 57 G C -0.183 174.796 174.900 0.131 0.000 0.981 57 G CA 0.082 45.235 45.100 0.088 0.000 0.665 57 G HN 0.383 nan 8.290 nan 0.000 0.528 58 Y N 2.321 122.640 120.300 0.032 0.000 2.712 58 Y HA 0.321 4.869 4.550 -0.004 0.000 0.333 58 Y C -0.116 175.801 175.900 0.028 0.000 1.225 58 Y CA -0.664 57.467 58.100 0.052 0.000 1.499 58 Y CB 0.856 39.368 38.460 0.087 0.000 1.288 58 Y HN 0.066 nan 8.280 nan 0.000 0.575 59 P HA -0.203 nan 4.420 nan 0.000 0.221 59 P C 0.745 177.693 177.300 -0.587 0.000 1.145 59 P CA 1.612 64.429 63.100 -0.473 0.000 0.795 59 P CB -0.080 31.286 31.700 -0.558 0.000 0.775 60 F N 0.130 119.815 119.950 -0.443 0.000 2.797 60 F HA 0.156 4.680 4.527 -0.004 0.000 0.302 60 F C 1.220 177.057 175.800 0.061 0.000 1.130 60 F CA -0.113 57.808 58.000 -0.131 0.000 1.387 60 F CB -0.379 38.583 39.000 -0.063 0.000 1.107 60 F HN -0.149 nan 8.300 nan 0.000 0.577 61 E N 0.530 120.848 120.200 0.196 0.000 2.373 61 E HA 0.296 4.644 4.350 -0.003 0.000 0.267 61 E C -0.670 175.982 176.600 0.087 0.000 1.032 61 E CA -0.198 56.308 56.400 0.177 0.000 0.889 61 E CB 1.619 31.419 29.700 0.166 0.000 0.984 61 E HN -0.161 nan 8.360 nan 0.000 0.425 62 V N 3.988 123.954 119.914 0.086 0.000 2.483 62 V HA 0.125 4.243 4.120 -0.003 0.000 0.297 62 V C -0.167 175.958 176.094 0.052 0.000 1.027 62 V CA -0.848 61.483 62.300 0.053 0.000 0.855 62 V CB 1.806 33.660 31.823 0.053 0.000 0.995 62 V HN 0.430 nan 8.190 nan 0.000 0.424 63 V N 6.683 126.620 119.914 0.038 0.000 2.585 63 V HA 0.190 4.308 4.120 -0.003 0.000 0.296 63 V C 0.137 176.251 176.094 0.033 0.000 1.035 63 V CA 0.100 62.422 62.300 0.037 0.000 1.084 63 V CB 0.923 32.763 31.823 0.027 0.000 0.953 63 V HN 0.585 nan 8.190 nan 0.000 0.483 64 L N 5.151 126.396 121.223 0.037 0.000 2.280 64 L HA 0.463 4.801 4.340 -0.003 0.000 0.287 64 L C 0.295 177.181 176.870 0.026 0.000 1.023 64 L CA 0.033 54.892 54.840 0.032 0.000 0.819 64 L CB 1.455 43.539 42.059 0.041 0.000 1.212 64 L HN 0.607 nan 8.230 nan 0.000 0.420 65 S N 1.023 116.733 115.700 0.018 0.000 2.713 65 S HA 0.540 5.008 4.470 -0.003 0.000 0.283 65 S C 0.899 175.504 174.600 0.008 0.000 1.161 65 S CA 0.118 58.326 58.200 0.013 0.000 0.999 65 S CB 1.571 64.777 63.200 0.010 0.000 1.039 65 S HN 0.981 nan 8.310 nan 0.000 0.548 66 G N 1.206 110.010 108.800 0.006 0.000 2.341 66 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.292 66 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.292 66 G C -0.095 174.803 174.900 -0.004 0.000 1.021 66 G CA 0.195 45.295 45.100 -0.000 0.000 0.905 66 G HN 0.416 nan 8.290 nan 0.000 0.508 67 Q N -0.946 118.856 119.800 0.003 0.000 2.252 67 Q HA 0.387 4.725 4.340 -0.003 0.000 0.256 67 Q C 1.759 177.761 176.000 0.004 0.000 1.020 67 Q CA -0.040 55.763 55.803 -0.001 0.000 0.913 67 Q CB 0.649 29.395 28.738 0.014 0.000 1.286 67 Q HN 0.658 nan 8.270 nan 0.000 0.480 68 E N 0.457 120.657 120.200 -0.000 0.000 2.058 68 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 68 E C -0.120 176.501 176.600 0.036 0.000 0.997 68 E CA 1.091 57.498 56.400 0.011 0.000 0.801 68 E CB -0.074 29.631 29.700 0.008 0.000 0.746 68 E HN 0.431 nan 8.360 nan 0.000 0.450 69 R N 0.569 121.101 120.500 0.054 0.000 2.854 69 R HA 0.471 4.809 4.340 -0.003 0.000 0.271 69 R C -1.320 175.012 176.300 0.054 0.000 0.996 69 R CA -0.969 55.168 56.100 0.062 0.000 0.961 69 R CB 0.897 31.252 30.300 0.091 0.000 1.182 69 R HN -0.228 nan 8.270 nan 0.000 0.479 70 D N -0.274 120.154 120.400 0.048 0.000 2.350 70 D HA 0.541 5.179 4.640 -0.003 0.000 0.249 70 D C -0.122 176.210 176.300 0.052 0.000 1.119 70 D CA 0.867 54.893 54.000 0.043 0.000 0.886 70 D CB 1.550 42.372 40.800 0.036 0.000 1.195 70 D HN 0.730 nan 8.370 nan 0.000 0.437 71 G N -0.373 108.458 108.800 0.053 0.000 2.495 71 G HA2 0.536 4.494 3.960 -0.003 0.000 0.294 71 G HA3 0.536 4.494 3.960 -0.003 0.000 0.294 71 G C -1.436 173.501 174.900 0.061 0.000 1.397 71 G CA -0.444 44.693 45.100 0.061 0.000 0.790 71 G HN 0.610 nan 8.290 nan 0.000 0.486 72 V N -2.888 117.068 119.914 0.069 0.000 3.007 72 V HA 0.958 5.075 4.120 -0.003 0.000 0.311 72 V C 0.144 176.289 176.094 0.086 0.000 1.120 72 V CA -0.609 61.737 62.300 0.075 0.000 0.980 72 V CB 1.354 33.226 31.823 0.082 0.000 1.033 72 V HN 2.148 nan 8.190 nan 0.000 0.429 73 A N 3.861 126.736 122.820 0.090 0.000 2.309 73 A HA 0.811 5.129 4.320 -0.003 0.000 0.298 73 A C -0.262 177.398 177.584 0.126 0.000 1.165 73 A CA -0.695 51.401 52.037 0.098 0.000 0.821 73 A CB 0.555 19.608 19.000 0.088 0.000 1.102 73 A HN 1.032 nan 8.150 nan 0.000 0.500 74 L N 3.259 124.559 121.223 0.129 0.000 2.315 74 L HA 0.256 4.594 4.340 -0.003 0.000 0.278 74 L C 1.543 178.513 176.870 0.167 0.000 1.088 74 L CA -0.363 54.582 54.840 0.173 0.000 0.899 74 L CB 0.783 42.916 42.059 0.123 0.000 1.277 74 L HN 0.947 nan 8.230 nan 0.000 0.431 75 A N 2.169 125.118 122.820 0.216 0.000 2.024 75 A HA -0.205 4.113 4.320 -0.003 0.000 0.220 75 A C 1.817 179.475 177.584 0.124 0.000 1.164 75 A CA 1.767 53.918 52.037 0.189 0.000 0.643 75 A CB -0.269 18.880 19.000 0.247 0.000 0.806 75 A HN 0.838 nan 8.150 nan 0.000 0.451 76 D N -0.563 119.874 120.400 0.061 0.000 2.363 76 D HA -0.091 4.547 4.640 -0.003 0.000 0.220 76 D C 0.868 177.114 176.300 -0.091 0.000 0.994 76 D CA 0.445 54.326 54.000 -0.199 0.000 0.890 76 D CB -0.477 39.918 40.800 -0.675 0.000 0.906 76 D HN 0.557 nan 8.370 nan 0.000 0.530 77 Q N 0.940 120.736 119.800 -0.006 0.000 2.526 77 Q HA 0.228 4.566 4.340 -0.003 0.000 0.353 77 Q C -0.382 175.625 176.000 0.012 0.000 0.977 77 Q CA -0.385 55.416 55.803 -0.004 0.000 1.027 77 Q CB 1.227 29.971 28.738 0.008 0.000 1.272 77 Q HN 0.082 nan 8.270 nan 0.000 0.420 78 V N 1.990 121.908 119.914 0.006 0.000 2.644 78 V HA -0.095 4.023 4.120 -0.003 0.000 0.305 78 V C 0.225 176.331 176.094 0.020 0.000 1.053 78 V CA 0.818 63.129 62.300 0.018 0.000 1.186 78 V CB 0.281 32.107 31.823 0.006 0.000 0.895 78 V HN 0.307 nan 8.190 nan 0.000 0.490 79 K N 3.712 124.135 120.400 0.038 0.000 2.513 79 K HA 0.459 4.777 4.320 -0.003 0.000 0.251 79 K C -0.666 175.975 176.600 0.069 0.000 0.939 79 K CA -0.236 56.078 56.287 0.046 0.000 0.793 79 K CB 2.059 34.589 32.500 0.049 0.000 1.241 79 K HN 0.586 nan 8.250 nan 0.000 0.431 80 S N 5.519 121.261 115.700 0.070 0.000 2.465 80 S HA 0.563 5.031 4.470 -0.003 0.000 0.279 80 S C -0.004 174.662 174.600 0.110 0.000 1.201 80 S CA -0.763 57.499 58.200 0.103 0.000 1.053 80 S CB -0.532 62.724 63.200 0.094 0.000 0.953 80 S HN 0.525 nan 8.310 nan 0.000 0.488 81 I N 2.042 122.703 120.570 0.153 0.000 2.646 81 I HA 0.808 4.976 4.170 -0.003 0.000 0.299 81 I C -0.059 176.148 176.117 0.149 0.000 1.036 81 I CA -1.397 59.992 61.300 0.148 0.000 1.074 81 I CB 2.008 40.116 38.000 0.180 0.000 1.258 81 I HN 0.560 nan 8.210 nan 0.000 0.430 82 A N 6.649 129.509 122.820 0.067 0.000 3.004 82 A HA 0.170 4.488 4.320 -0.003 0.000 0.286 82 A C 0.878 178.416 177.584 -0.077 0.000 1.632 82 A CA -0.689 51.313 52.037 -0.058 0.000 1.339 82 A CB -0.761 18.194 19.000 -0.076 0.000 1.136 82 A HN 1.013 nan 8.150 nan 0.000 0.577 83 W N 1.986 123.315 121.300 0.048 0.000 2.374 83 W HA -0.222 4.438 4.660 -0.001 0.000 0.288 83 W C 1.330 177.880 176.519 0.052 0.000 1.218 83 W CA 1.129 58.514 57.345 0.066 0.000 1.245 83 W CB -0.506 28.997 29.460 0.071 0.000 1.126 83 W HN 0.662 nan 8.180 nan 0.000 0.545 84 R N 1.539 121.281 120.500 -1.264 0.000 2.073 84 R HA -0.041 4.297 4.340 -0.003 0.000 0.229 84 R C 2.640 178.704 176.300 -0.393 0.000 1.120 84 R CA 1.936 57.389 56.100 -1.078 0.000 0.967 84 R CB -0.627 28.845 30.300 -1.380 0.000 0.862 84 R HN 0.108 nan 8.270 nan 0.000 0.436 85 A N 0.962 123.592 122.820 -0.317 0.000 1.898 85 A HA -0.114 4.204 4.320 -0.003 0.000 0.216 85 A C 2.135 179.687 177.584 -0.054 0.000 1.181 85 A CA 1.211 53.157 52.037 -0.151 0.000 0.620 85 A CB -0.333 18.591 19.000 -0.126 0.000 0.819 85 A HN 0.327 nan 8.150 nan 0.000 0.442 86 R N -1.578 118.916 120.500 -0.010 0.000 2.115 86 R HA 0.152 4.490 4.340 -0.003 0.000 0.226 86 R C 1.016 177.378 176.300 0.104 0.000 1.100 86 R CA 0.672 56.814 56.100 0.071 0.000 0.980 86 R CB -0.177 30.198 30.300 0.126 0.000 0.875 86 R HN 0.763 nan 8.270 nan 0.000 0.445 87 G N 0.569 109.452 108.800 0.138 0.000 2.467 87 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.242 87 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.242 87 G C -0.089 174.973 174.900 0.270 0.000 1.127 87 G CA -0.192 45.023 45.100 0.190 0.000 0.924 87 G HN 0.492 nan 8.290 nan 0.000 0.499 88 A N 0.092 123.149 122.820 0.395 0.000 2.466 88 A HA 0.737 5.055 4.320 -0.003 0.000 0.238 88 A C 0.827 178.614 177.584 0.339 0.000 1.074 88 A CA 1.234 53.508 52.037 0.394 0.000 0.774 88 A CB 0.509 19.796 19.000 0.478 0.000 1.015 88 A HN 1.096 nan 8.150 nan 0.000 0.498 89 T N 1.684 116.339 114.554 0.167 0.000 2.876 89 T HA 0.403 4.751 4.350 -0.003 0.000 0.289 89 T C -0.241 174.238 174.700 -0.368 0.000 1.014 89 T CA -0.640 61.394 62.100 -0.110 0.000 0.986 89 T CB 1.322 70.161 68.868 -0.048 0.000 1.021 89 T HN 0.675 nan 8.240 nan 0.000 0.458 90 K N 2.077 121.986 120.400 -0.818 0.000 2.276 90 K HA 0.235 4.553 4.320 -0.003 0.000 0.283 90 K C 0.479 176.788 176.600 -0.484 0.000 1.044 90 K CA -0.490 55.381 56.287 -0.694 0.000 0.944 90 K CB 0.379 32.357 32.500 -0.871 0.000 1.012 90 K HN 0.283 nan 8.250 nan 0.000 0.472 91 K N 2.041 122.192 120.400 -0.415 0.000 2.399 91 K HA 0.242 4.560 4.320 -0.003 0.000 0.196 91 K C 0.646 177.070 176.600 -0.293 0.000 1.103 91 K CA 0.313 56.315 56.287 -0.476 0.000 0.986 91 K CB 1.443 33.532 32.500 -0.685 0.000 0.952 91 K HN 0.864 nan 8.250 nan 0.000 0.541 92 G N 0.378 109.058 108.800 -0.201 0.000 2.360 92 G HA2 0.198 4.156 3.960 -0.003 0.000 0.276 92 G HA3 0.198 4.156 3.960 -0.003 0.000 0.276 92 G C -1.449 173.407 174.900 -0.074 0.000 1.256 92 G CA -0.126 44.898 45.100 -0.126 0.000 0.890 92 G HN 0.040 nan 8.290 nan 0.000 0.486 93 T N -2.420 112.107 114.554 -0.045 0.000 2.900 93 T HA 0.781 5.129 4.350 -0.003 0.000 0.303 93 T C -0.086 174.608 174.700 -0.010 0.000 1.142 93 T CA 0.000 62.089 62.100 -0.019 0.000 1.007 93 T CB 1.248 70.107 68.868 -0.014 0.000 1.156 93 T HN 2.026 nan 8.240 nan 0.000 0.490 94 V N 0.026 119.942 119.914 0.003 0.000 2.997 94 V HA 0.931 5.049 4.120 -0.003 0.000 0.311 94 V C 0.709 176.806 176.094 0.005 0.000 1.066 94 V CA -0.896 61.409 62.300 0.008 0.000 1.039 94 V CB 0.405 32.240 31.823 0.019 0.000 1.081 94 V HN 1.438 nan 8.190 nan 0.000 0.467 95 A N 2.989 125.812 122.820 0.005 0.000 2.407 95 A HA 0.544 4.862 4.320 -0.003 0.000 0.248 95 A C -1.172 176.415 177.584 0.005 0.000 1.082 95 A CA -0.970 51.068 52.037 0.003 0.000 0.785 95 A CB -0.213 18.789 19.000 0.002 0.000 1.020 95 A HN 0.832 nan 8.150 nan 0.000 0.489 96 P HA -0.185 nan 4.420 nan 0.000 0.216 96 P C 1.150 178.453 177.300 0.005 0.000 1.153 96 P CA 1.433 64.536 63.100 0.004 0.000 0.858 96 P CB 0.212 31.913 31.700 0.001 0.000 0.789 97 E N -0.337 119.865 120.200 0.004 0.000 2.150 97 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 97 E C 1.883 178.487 176.600 0.007 0.000 0.985 97 E CA 1.069 57.471 56.400 0.004 0.000 0.814 97 E CB -0.289 29.412 29.700 0.002 0.000 0.752 97 E HN 0.494 nan 8.360 nan 0.000 0.466 98 E N 0.602 120.808 120.200 0.010 0.000 2.072 98 E HA -0.149 4.199 4.350 -0.003 0.000 0.190 98 E C 2.100 178.712 176.600 0.021 0.000 0.982 98 E CA 0.423 56.833 56.400 0.016 0.000 0.803 98 E CB -0.051 29.660 29.700 0.018 0.000 0.755 98 E HN 0.029 nan 8.360 nan 0.000 0.453 99 L N 1.392 122.626 121.223 0.019 0.000 2.093 99 L HA -0.196 4.141 4.340 -0.003 0.000 0.208 99 L C 2.096 178.978 176.870 0.020 0.000 1.085 99 L CA 1.724 56.577 54.840 0.022 0.000 0.755 99 L CB -0.217 41.853 42.059 0.019 0.000 0.904 99 L HN 0.069 nan 8.230 nan 0.000 0.435 100 Q N -0.986 118.823 119.800 0.014 0.000 2.084 100 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 100 Q C 2.272 178.280 176.000 0.013 0.000 0.978 100 Q CA 1.732 57.542 55.803 0.011 0.000 0.844 100 Q CB -0.208 28.534 28.738 0.006 0.000 0.898 100 Q HN 0.514 nan 8.270 nan 0.000 0.426 101 L N 0.131 121.361 121.223 0.012 0.000 2.056 101 L HA -0.197 4.141 4.340 -0.003 0.000 0.207 101 L C 2.261 179.145 176.870 0.025 0.000 1.078 101 L CA 0.924 55.770 54.840 0.009 0.000 0.749 101 L CB -0.335 41.726 42.059 0.004 0.000 0.901 101 L HN 0.254 nan 8.230 nan 0.000 0.433 102 I N -0.218 120.375 120.570 0.038 0.000 2.179 102 I HA -0.319 3.849 4.170 -0.003 0.000 0.242 102 I C 2.498 178.652 176.117 0.062 0.000 1.088 102 I CA 1.524 62.860 61.300 0.060 0.000 1.357 102 I CB -0.272 37.764 38.000 0.059 0.000 1.051 102 I HN 0.202 nan 8.210 nan 0.000 0.409 103 K N 0.685 121.110 120.400 0.043 0.000 2.148 103 K HA -0.061 4.257 4.320 -0.003 0.000 0.204 103 K C 2.218 178.842 176.600 0.039 0.000 1.050 103 K CA 1.222 57.532 56.287 0.038 0.000 0.942 103 K CB -0.177 32.337 32.500 0.024 0.000 0.724 103 K HN 0.300 nan 8.250 nan 0.000 0.446 104 A N 1.859 124.697 122.820 0.030 0.000 1.969 104 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 104 A C 1.824 179.431 177.584 0.038 0.000 1.169 104 A CA 1.389 53.439 52.037 0.022 0.000 0.635 104 A CB -0.167 18.836 19.000 0.004 0.000 0.810 104 A HN 0.172 nan 8.150 nan 0.000 0.445 105 K N -0.578 119.857 120.400 0.058 0.000 2.116 105 K HA 0.095 4.413 4.320 -0.003 0.000 0.203 105 K C 1.727 178.472 176.600 0.242 0.000 1.052 105 K CA 1.121 57.477 56.287 0.115 0.000 0.952 105 K CB -0.258 32.299 32.500 0.095 0.000 0.729 105 K HN 0.495 nan 8.250 nan 0.000 0.446 106 I N 1.937 122.606 120.570 0.165 0.000 2.286 106 I HA -0.300 3.868 4.170 -0.003 0.000 0.248 106 I C 2.368 178.537 176.117 0.087 0.000 1.115 106 I CA 0.936 62.306 61.300 0.116 0.000 1.392 106 I CB -0.365 37.674 38.000 0.065 0.000 1.065 106 I HN 0.297 nan 8.210 nan 0.000 0.418 107 N N 1.001 119.743 118.700 0.071 0.000 2.272 107 N HA -0.159 4.579 4.740 -0.003 0.000 0.185 107 N C 1.875 177.418 175.510 0.056 0.000 1.014 107 N CA 1.196 54.274 53.050 0.048 0.000 0.870 107 N CB 0.177 38.683 38.487 0.033 0.000 0.975 107 N HN 0.152 nan 8.380 nan 0.000 0.433 108 V N 1.279 121.246 119.914 0.089 0.000 2.515 108 V HA -0.162 3.956 4.120 -0.003 0.000 0.250 108 V C 2.247 178.398 176.094 0.096 0.000 1.058 108 V CA 1.115 63.474 62.300 0.097 0.000 1.064 108 V CB -0.168 31.738 31.823 0.138 0.000 0.675 108 V HN 0.317 nan 8.190 nan 0.000 0.461 109 L N -0.635 120.644 121.223 0.093 0.000 2.253 109 L HA 0.218 4.556 4.340 -0.003 0.000 0.205 109 L C 1.740 178.617 176.870 0.012 0.000 1.078 109 L CA 1.047 55.907 54.840 0.034 0.000 0.805 109 L CB 0.029 42.067 42.059 -0.035 0.000 0.963 109 L HN 0.383 nan 8.230 nan 0.000 0.459 110 I N -3.826 116.753 120.570 0.015 0.000 4.160 110 I HA 0.414 4.582 4.170 -0.003 0.000 0.325 110 I C 0.808 176.929 176.117 0.007 0.000 1.455 110 I CA -0.498 60.805 61.300 0.004 0.000 1.142 110 I CB -0.071 37.926 38.000 -0.005 0.000 1.262 110 I HN -0.066 nan 8.210 nan 0.000 0.483 111 G N 0.000 108.809 108.800 0.015 0.000 5.446 111 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 111 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 111 G CA 0.000 45.107 45.100 0.012 0.000 0.502 111 G HN 0.000 nan 8.290 nan 0.000 0.925