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 1zvn_1_A DATA FIRST_RESID 0 DATA SEQUENCE SGWVWNQFFV LEEYTGTDPL YVGKLHSDMD RGDGSIKYIL SGEGAGIVFT DATA SEQUENCE IDDTTGDIHA IQRLDREERS QYTLRAQALD RRTGRPMEPE SEFIIKIQD 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.593 174.600 -0.012 0.000 1.055 0 S CA 0.000 58.234 58.200 0.058 0.000 1.107 0 S CB 0.000 63.311 63.200 0.185 0.000 0.593 1 G N -0.517 108.179 108.800 -0.174 0.000 3.189 1 G HA2 0.285 4.245 3.960 -0.000 0.000 0.225 1 G HA3 0.285 4.245 3.960 -0.000 0.000 0.225 1 G C -0.166 174.574 174.900 -0.265 0.000 1.159 1 G CA -0.718 44.254 45.100 -0.213 0.000 0.763 1 G HN 0.529 nan 8.290 nan 0.000 0.549 2 W N 0.630 121.825 121.300 -0.175 0.000 2.308 2 W HA 0.387 5.047 4.660 -0.000 0.000 0.324 2 W C -0.013 176.182 176.519 -0.539 0.000 1.387 2 W CA -0.736 56.336 57.345 -0.455 0.000 1.250 2 W CB 0.967 30.104 29.460 -0.538 0.000 1.257 2 W HN -0.246 nan 8.180 nan 0.000 0.554 3 V N 4.945 124.684 119.914 -0.290 0.000 2.385 3 V HA 0.056 4.176 4.120 -0.000 0.000 0.269 3 V C -0.357 175.556 176.094 -0.301 0.000 1.043 3 V CA -0.211 61.968 62.300 -0.202 0.000 0.906 3 V CB 0.340 32.106 31.823 -0.095 0.000 0.995 3 V HN 0.813 nan 8.190 nan 0.000 0.467 4 W N 2.252 123.596 121.300 0.073 0.000 2.773 4 W HA 0.169 4.829 4.660 0.000 0.000 0.297 4 W C 1.406 177.860 176.519 -0.109 0.000 1.050 4 W CA -0.507 56.839 57.345 0.002 0.000 1.467 4 W CB 0.347 29.799 29.460 -0.014 0.000 0.977 4 W HN 0.626 nan 8.180 nan 0.000 0.573 5 N N 2.909 121.669 118.700 0.099 0.000 3.210 5 N HA -0.017 4.723 4.740 -0.000 0.000 0.314 5 N C -0.378 175.054 175.510 -0.130 0.000 1.291 5 N CA 0.319 53.352 53.050 -0.028 0.000 1.202 5 N CB -0.651 37.876 38.487 0.068 0.000 1.475 5 N HN 0.427 nan 8.380 nan 0.000 0.554 6 Q N -0.584 119.025 119.800 -0.317 0.000 2.345 6 Q HA 0.530 4.870 4.340 -0.000 0.000 0.275 6 Q C -1.624 173.921 176.000 -0.758 0.000 1.063 6 Q CA -0.864 54.664 55.803 -0.459 0.000 0.819 6 Q CB 1.140 29.631 28.738 -0.412 0.000 1.356 6 Q HN 0.062 nan 8.270 nan 0.000 0.418 7 F N 0.932 120.696 119.950 -0.310 0.000 2.538 7 F HA 0.675 5.201 4.527 -0.000 0.000 0.325 7 F C -0.722 174.792 175.800 -0.477 0.000 1.066 7 F CA -0.997 56.858 58.000 -0.242 0.000 0.946 7 F CB 1.593 40.522 39.000 -0.117 0.000 1.199 7 F HN 0.457 nan 8.300 nan 0.000 0.473 8 F N 1.223 121.331 119.950 0.264 0.000 2.518 8 F HA 0.612 5.139 4.527 -0.000 0.000 0.323 8 F C -0.689 175.216 175.800 0.175 0.000 1.129 8 F CA -1.086 57.024 58.000 0.183 0.000 0.920 8 F CB 1.823 40.912 39.000 0.148 0.000 1.160 8 F HN -0.023 nan 8.300 nan 0.000 0.440 9 V N 5.028 125.126 119.914 0.307 0.000 2.350 9 V HA 0.311 4.431 4.120 -0.000 0.000 0.285 9 V C -0.086 176.166 176.094 0.264 0.000 1.014 9 V CA -0.752 61.704 62.300 0.260 0.000 0.831 9 V CB 1.615 33.580 31.823 0.237 0.000 1.000 9 V HN 0.576 nan 8.190 nan 0.000 0.433 10 L N 3.982 125.378 121.223 0.289 0.000 2.369 10 L HA 0.202 4.542 4.340 -0.000 0.000 0.279 10 L C 1.739 178.714 176.870 0.174 0.000 1.108 10 L CA 0.234 55.228 54.840 0.256 0.000 0.852 10 L CB 0.669 42.942 42.059 0.358 0.000 1.169 10 L HN 0.787 nan 8.230 nan 0.000 0.452 11 E N 2.843 123.104 120.200 0.102 0.000 2.108 11 E HA -0.340 4.010 4.350 -0.000 0.000 0.203 11 E C 1.759 178.342 176.600 -0.028 0.000 1.022 11 E CA 2.220 58.654 56.400 0.055 0.000 0.823 11 E CB 0.098 29.823 29.700 0.042 0.000 0.744 11 E HN 0.796 nan 8.360 nan 0.000 0.456 12 E N -0.667 119.433 120.200 -0.167 0.000 2.147 12 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 12 E C 1.470 177.855 176.600 -0.358 0.000 1.005 12 E CA 1.698 57.882 56.400 -0.360 0.000 0.810 12 E CB -0.299 29.029 29.700 -0.621 0.000 0.736 12 E HN 0.496 nan 8.360 nan 0.000 0.460 13 Y N 1.363 121.700 120.300 0.061 0.000 2.482 13 Y HA 0.100 4.650 4.550 0.000 0.000 0.270 13 Y C 1.103 177.038 175.900 0.059 0.000 1.152 13 Y CA 0.649 58.785 58.100 0.060 0.000 1.292 13 Y CB -0.266 38.235 38.460 0.068 0.000 1.070 13 Y HN 0.023 nan 8.280 nan 0.000 0.528 14 T N -1.276 113.368 114.554 0.151 0.000 2.856 14 T HA 0.592 4.942 4.350 -0.000 0.000 0.306 14 T C 0.667 175.408 174.700 0.069 0.000 1.062 14 T CA 0.223 62.387 62.100 0.106 0.000 1.083 14 T CB 1.385 70.299 68.868 0.076 0.000 0.984 14 T HN 0.431 nan 8.240 nan 0.000 0.542 15 G N 0.238 109.067 108.800 0.048 0.000 2.323 15 G HA2 0.377 4.337 3.960 -0.000 0.000 0.291 15 G HA3 0.377 4.337 3.960 -0.000 0.000 0.291 15 G C 0.444 175.354 174.900 0.017 0.000 1.278 15 G CA 0.053 45.171 45.100 0.031 0.000 0.860 15 G HN 1.007 nan 8.290 nan 0.000 0.504 16 T N -1.543 113.017 114.554 0.011 0.000 3.014 16 T HA 0.154 4.504 4.350 -0.000 0.000 0.263 16 T C 0.510 175.213 174.700 0.005 0.000 1.078 16 T CA 1.036 63.136 62.100 -0.000 0.000 1.135 16 T CB -0.086 68.779 68.868 -0.004 0.000 0.895 16 T HN 0.353 nan 8.240 nan 0.000 0.480 17 D N 3.900 124.312 120.400 0.019 0.000 2.450 17 D HA 0.143 4.783 4.640 -0.000 0.000 0.247 17 D C -2.458 173.869 176.300 0.045 0.000 1.162 17 D CA -0.942 53.073 54.000 0.025 0.000 0.879 17 D CB 0.944 41.767 40.800 0.040 0.000 1.163 17 D HN 0.211 nan 8.370 nan 0.000 0.472 18 P HA -0.012 nan 4.420 nan 0.000 0.262 18 P C -0.319 177.112 177.300 0.219 0.000 1.199 18 P CA -0.216 62.932 63.100 0.079 0.000 0.763 18 P CB 0.399 32.027 31.700 -0.120 0.000 0.790 19 L N 6.208 127.574 121.223 0.239 0.000 2.265 19 L HA 0.357 4.697 4.340 -0.000 0.000 0.289 19 L C -0.748 176.241 176.870 0.198 0.000 1.033 19 L CA -0.979 53.997 54.840 0.226 0.000 0.814 19 L CB 0.067 42.230 42.059 0.173 0.000 1.203 19 L HN 0.254 nan 8.230 nan 0.000 0.423 20 Y N 4.421 124.739 120.300 0.030 0.000 2.729 20 Y HA 0.083 4.633 4.550 -0.000 0.000 0.331 20 Y C 0.706 176.484 175.900 -0.203 0.000 1.208 20 Y CA 0.567 58.482 58.100 -0.308 0.000 1.521 20 Y CB 0.853 39.183 38.460 -0.216 0.000 1.233 20 Y HN 0.587 nan 8.280 nan 0.000 0.539 21 V N 4.935 124.442 119.914 -0.679 0.000 2.788 21 V HA 0.381 4.501 4.120 -0.000 0.000 0.241 21 V C 1.050 176.760 176.094 -0.639 0.000 1.083 21 V CA 1.215 63.246 62.300 -0.449 0.000 1.103 21 V CB 0.050 31.615 31.823 -0.430 0.000 0.800 21 V HN 1.041 nan 8.190 nan 0.000 0.476 22 G N -0.501 107.581 108.800 -1.198 0.000 2.399 22 G HA2 0.400 4.360 3.960 -0.000 0.000 0.256 22 G HA3 0.400 4.360 3.960 -0.000 0.000 0.256 22 G C -1.534 172.742 174.900 -1.039 0.000 1.236 22 G CA -0.351 44.129 45.100 -1.034 0.000 0.914 22 G HN 0.101 nan 8.290 nan 0.000 0.482 23 K N -0.181 119.772 120.400 -0.746 0.000 2.561 23 K HA 0.545 4.865 4.320 -0.000 0.000 0.254 23 K C -1.080 175.341 176.600 -0.298 0.000 0.942 23 K CA -0.710 55.327 56.287 -0.417 0.000 0.818 23 K CB 1.734 34.142 32.500 -0.152 0.000 1.306 23 K HN 0.447 nan 8.250 nan 0.000 0.435 24 L N 3.616 124.596 121.223 -0.405 0.000 2.349 24 L HA 0.391 4.731 4.340 -0.000 0.000 0.275 24 L C -0.431 176.115 176.870 -0.540 0.000 1.115 24 L CA -0.427 54.164 54.840 -0.415 0.000 0.820 24 L CB 0.760 42.571 42.059 -0.413 0.000 1.135 24 L HN 0.679 nan 8.230 nan 0.000 0.445 25 H N 1.372 120.222 119.070 -0.368 0.000 3.026 25 H HA 0.300 4.856 4.556 0.000 0.000 0.352 25 H C -1.125 174.226 175.328 0.038 0.000 1.090 25 H CA -0.366 55.548 56.048 -0.224 0.000 1.268 25 H CB 1.946 31.627 29.762 -0.135 0.000 1.816 25 H HN 0.494 nan 8.280 nan 0.000 0.518 26 S N 2.032 117.539 115.700 -0.321 0.000 2.475 26 S HA 0.159 4.629 4.470 -0.000 0.000 0.298 26 S C 0.595 174.951 174.600 -0.407 0.000 1.119 26 S CA -0.290 57.790 58.200 -0.200 0.000 1.085 26 S CB 0.747 63.922 63.200 -0.042 0.000 1.028 26 S HN 0.803 nan 8.310 nan 0.000 0.489 27 D N 4.097 124.422 120.400 -0.125 0.000 2.378 27 D HA -0.095 4.545 4.640 -0.000 0.000 0.222 27 D C 1.222 177.503 176.300 -0.033 0.000 0.980 27 D CA 1.006 54.993 54.000 -0.022 0.000 0.907 27 D CB -0.244 40.577 40.800 0.034 0.000 0.899 27 D HN 0.616 nan 8.370 nan 0.000 0.527 28 M N -0.207 119.351 119.600 -0.069 0.000 2.595 28 M HA 0.024 4.504 4.480 -0.000 0.000 0.248 28 M C 0.496 176.765 176.300 -0.053 0.000 1.119 28 M CA 0.072 55.343 55.300 -0.048 0.000 1.079 28 M CB 0.132 32.702 32.600 -0.051 0.000 1.472 28 M HN -0.124 nan 8.290 nan 0.000 0.501 29 D N 1.422 121.771 120.400 -0.085 0.000 2.358 29 D HA 0.104 4.744 4.640 -0.000 0.000 0.258 29 D C 1.107 177.430 176.300 0.039 0.000 1.223 29 D CA 0.318 54.296 54.000 -0.036 0.000 0.886 29 D CB 0.943 41.706 40.800 -0.061 0.000 1.120 29 D HN 0.222 nan 8.370 nan 0.000 0.482 30 R N 2.598 123.115 120.500 0.028 0.000 2.236 30 R HA 0.180 4.520 4.340 -0.000 0.000 0.208 30 R C 1.801 178.133 176.300 0.054 0.000 1.036 30 R CA 1.097 57.218 56.100 0.036 0.000 1.001 30 R CB -0.759 29.551 30.300 0.015 0.000 0.896 30 R HN 0.813 nan 8.270 nan 0.000 0.464 31 G N 0.534 109.378 108.800 0.074 0.000 2.179 31 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 31 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 31 G C 0.479 175.413 174.900 0.057 0.000 0.990 31 G CA 0.628 45.777 45.100 0.080 0.000 0.646 31 G HN 0.734 nan 8.290 nan 0.000 0.517 32 D N -0.031 120.393 120.400 0.040 0.000 2.369 32 D HA 0.402 5.042 4.640 -0.000 0.000 0.211 32 D C 1.719 178.033 176.300 0.022 0.000 1.077 32 D CA 0.434 54.449 54.000 0.025 0.000 0.842 32 D CB -0.409 40.399 40.800 0.014 0.000 0.947 32 D HN 1.542 nan 8.370 nan 0.000 0.509 33 G N 0.852 109.670 108.800 0.030 0.000 2.143 33 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.248 33 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.248 33 G C 0.999 175.891 174.900 -0.013 0.000 0.991 33 G CA 0.720 45.832 45.100 0.020 0.000 0.689 33 G HN 0.628 nan 8.290 nan 0.000 0.522 34 S N -0.944 114.740 115.700 -0.025 0.000 2.603 34 S HA 0.439 4.909 4.470 -0.000 0.000 0.220 34 S C 0.991 175.535 174.600 -0.093 0.000 0.967 34 S CA 0.074 58.247 58.200 -0.046 0.000 0.920 34 S CB 0.361 63.540 63.200 -0.034 0.000 0.773 34 S HN 0.488 nan 8.310 nan 0.000 0.529 35 I N 1.715 122.200 120.570 -0.141 0.000 2.437 35 I HA 0.435 4.605 4.170 -0.000 0.000 0.298 35 I C -0.100 175.813 176.117 -0.339 0.000 0.984 35 I CA -0.559 60.562 61.300 -0.298 0.000 1.214 35 I CB 1.824 39.530 38.000 -0.491 0.000 1.365 35 I HN 0.121 nan 8.210 nan 0.000 0.469 36 K N 6.168 126.355 120.400 -0.355 0.000 2.425 36 K HA 0.390 4.710 4.320 -0.000 0.000 0.259 36 K C -1.551 174.877 176.600 -0.287 0.000 0.978 36 K CA -0.482 55.666 56.287 -0.231 0.000 0.883 36 K CB 0.974 33.411 32.500 -0.105 0.000 1.110 36 K HN 0.358 nan 8.250 nan 0.000 0.436 37 Y N 4.534 124.839 120.300 0.008 0.000 2.336 37 Y HA 0.339 4.889 4.550 0.000 0.000 0.335 37 Y C 0.296 176.211 175.900 0.024 0.000 1.046 37 Y CA -0.590 57.517 58.100 0.010 0.000 1.198 37 Y CB 0.908 39.370 38.460 0.004 0.000 1.182 37 Y HN 0.296 nan 8.280 nan 0.000 0.502 38 I N 4.759 125.435 120.570 0.177 0.000 2.509 38 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 38 I C -1.201 175.010 176.117 0.157 0.000 1.020 38 I CA -1.034 60.345 61.300 0.132 0.000 1.088 38 I CB 2.114 40.164 38.000 0.083 0.000 1.267 38 I HN 0.391 nan 8.210 nan 0.000 0.430 39 L N 6.194 127.504 121.223 0.145 0.000 2.362 39 L HA 0.693 5.033 4.340 -0.000 0.000 0.275 39 L C -0.285 176.663 176.870 0.129 0.000 0.998 39 L CA 0.261 55.205 54.840 0.174 0.000 0.820 39 L CB 1.756 43.920 42.059 0.175 0.000 1.270 39 L HN 0.770 nan 8.230 nan 0.000 0.415 40 S N 2.593 118.363 115.700 0.116 0.000 2.651 40 S HA 1.042 5.511 4.470 -0.000 0.000 0.279 40 S C -0.136 174.491 174.600 0.045 0.000 1.148 40 S CA -0.153 58.092 58.200 0.076 0.000 0.837 40 S CB 1.458 64.696 63.200 0.064 0.000 1.138 40 S HN 1.855 nan 8.310 nan 0.000 0.478 41 G N 0.762 109.589 108.800 0.045 0.000 2.451 41 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.208 41 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.208 41 G C -1.175 173.772 174.900 0.079 0.000 1.248 41 G CA -0.540 44.580 45.100 0.034 0.000 0.989 41 G HN 0.985 nan 8.290 nan 0.000 0.559 42 E N 1.361 121.621 120.200 0.099 0.000 2.406 42 E HA 0.357 4.707 4.350 -0.000 0.000 0.258 42 E C 1.286 178.100 176.600 0.358 0.000 1.043 42 E CA 1.159 57.684 56.400 0.208 0.000 0.929 42 E CB 0.143 29.967 29.700 0.206 0.000 0.969 42 E HN 2.198 nan 8.360 nan 0.000 0.462 43 G N 2.715 111.673 108.800 0.264 0.000 2.184 43 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.264 43 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.264 43 G C 0.452 175.404 174.900 0.086 0.000 0.975 43 G CA 0.003 45.176 45.100 0.122 0.000 0.642 43 G HN 0.794 nan 8.290 nan 0.000 0.536 44 A N -0.427 122.485 122.820 0.152 0.000 2.520 44 A HA 0.632 4.952 4.320 -0.000 0.000 0.245 44 A C 2.109 179.733 177.584 0.066 0.000 1.072 44 A CA 2.004 54.122 52.037 0.135 0.000 0.761 44 A CB -0.023 19.044 19.000 0.112 0.000 1.004 44 A HN 2.380 nan 8.150 nan 0.000 0.499 45 G N 1.366 110.200 108.800 0.056 0.000 2.363 45 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.238 45 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.238 45 G C 0.853 175.746 174.900 -0.013 0.000 1.062 45 G CA 0.814 45.929 45.100 0.026 0.000 0.629 45 G HN 0.758 nan 8.290 nan 0.000 0.514 46 I N -0.267 120.277 120.570 -0.043 0.000 3.039 46 I HA 0.176 4.346 4.170 -0.000 0.000 0.270 46 I C 2.342 178.356 176.117 -0.173 0.000 1.150 46 I CA 0.940 62.193 61.300 -0.079 0.000 1.448 46 I CB 0.305 38.273 38.000 -0.054 0.000 1.197 46 I HN 0.156 nan 8.210 nan 0.000 0.450 47 V N -0.340 119.384 119.914 -0.317 0.000 2.908 47 V HA 0.166 4.286 4.120 -0.000 0.000 0.240 47 V C 0.077 175.722 176.094 -0.749 0.000 1.117 47 V CA 0.581 62.484 62.300 -0.661 0.000 1.133 47 V CB 0.131 31.320 31.823 -1.056 0.000 0.857 47 V HN 0.046 nan 8.190 nan 0.000 0.478 48 F N 0.780 120.662 119.950 -0.113 0.000 2.520 48 F HA 0.613 5.140 4.527 -0.000 0.000 0.322 48 F C 0.369 176.149 175.800 -0.035 0.000 1.103 48 F CA -0.650 57.297 58.000 -0.088 0.000 0.926 48 F CB 1.905 40.836 39.000 -0.115 0.000 1.154 48 F HN -0.038 nan 8.300 nan 0.000 0.453 49 T N 0.554 115.211 114.554 0.172 0.000 2.926 49 T HA 0.790 5.140 4.350 -0.000 0.000 0.289 49 T C -1.028 173.738 174.700 0.110 0.000 1.054 49 T CA -0.813 61.356 62.100 0.116 0.000 1.015 49 T CB 2.401 71.314 68.868 0.076 0.000 1.167 49 T HN 0.618 nan 8.240 nan 0.000 0.526 50 I N 0.524 121.148 120.570 0.090 0.000 2.647 50 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 50 I C -1.240 174.927 176.117 0.083 0.000 1.078 50 I CA -0.836 60.506 61.300 0.069 0.000 1.048 50 I CB 2.039 40.078 38.000 0.065 0.000 1.239 50 I HN 0.757 nan 8.210 nan 0.000 0.421 51 D N 5.113 125.565 120.400 0.087 0.000 2.295 51 D HA 0.050 4.690 4.640 -0.000 0.000 0.248 51 D C 0.225 176.597 176.300 0.119 0.000 1.154 51 D CA -0.112 53.944 54.000 0.094 0.000 0.857 51 D CB 1.509 42.372 40.800 0.103 0.000 1.117 51 D HN 0.627 nan 8.370 nan 0.000 0.468 52 D N 1.783 122.255 120.400 0.121 0.000 2.347 52 D HA -0.091 4.549 4.640 -0.000 0.000 0.215 52 D C 1.073 177.490 176.300 0.196 0.000 0.976 52 D CA 0.750 54.844 54.000 0.156 0.000 0.884 52 D CB 0.262 41.118 40.800 0.093 0.000 0.915 52 D HN 0.243 nan 8.370 nan 0.000 0.526 53 T N -0.797 113.857 114.554 0.166 0.000 2.925 53 T HA -0.059 4.291 4.350 -0.000 0.000 0.245 53 T C 1.971 176.815 174.700 0.239 0.000 1.025 53 T CA 1.855 64.053 62.100 0.164 0.000 1.149 53 T CB -0.357 68.569 68.868 0.097 0.000 0.866 53 T HN 0.451 nan 8.240 nan 0.000 0.437 54 T N -0.821 113.836 114.554 0.172 0.000 3.014 54 T HA 0.296 4.646 4.350 -0.000 0.000 0.263 54 T C 1.959 176.674 174.700 0.025 0.000 1.078 54 T CA 1.237 63.412 62.100 0.124 0.000 1.135 54 T CB -0.369 68.555 68.868 0.092 0.000 0.895 54 T HN 0.564 nan 8.240 nan 0.000 0.480 55 G N 1.380 110.177 108.800 -0.005 0.000 2.176 55 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 55 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 55 G C -0.327 174.429 174.900 -0.240 0.000 0.979 55 G CA 0.039 44.953 45.100 -0.311 0.000 0.641 55 G HN 0.611 nan 8.290 nan 0.000 0.530 56 D N 0.504 120.834 120.400 -0.117 0.000 2.458 56 D HA 0.414 5.054 4.640 -0.000 0.000 0.243 56 D C 0.860 176.994 176.300 -0.277 0.000 1.146 56 D CA 0.536 54.427 54.000 -0.182 0.000 0.877 56 D CB 0.728 41.583 40.800 0.092 0.000 1.176 56 D HN 0.406 nan 8.370 nan 0.000 0.461 57 I N 2.325 122.528 120.570 -0.611 0.000 2.404 57 I HA 0.259 4.429 4.170 -0.000 0.000 0.293 57 I C -0.172 175.580 176.117 -0.607 0.000 0.992 57 I CA -0.670 60.353 61.300 -0.461 0.000 1.149 57 I CB 1.298 38.981 38.000 -0.530 0.000 1.315 57 I HN 0.252 nan 8.210 nan 0.000 0.446 58 H N 3.426 122.413 119.070 -0.139 0.000 2.690 58 H HA 0.727 5.283 4.556 -0.000 0.000 0.368 58 H C -0.533 174.845 175.328 0.083 0.000 1.150 58 H CA -0.661 55.356 56.048 -0.051 0.000 1.174 58 H CB 1.909 31.664 29.762 -0.011 0.000 1.684 58 H HN 0.664 nan 8.280 nan 0.000 0.538 59 A N 2.211 125.164 122.820 0.221 0.000 2.301 59 A HA 0.485 4.805 4.320 -0.000 0.000 0.312 59 A C 0.587 178.200 177.584 0.048 0.000 1.182 59 A CA -0.556 51.566 52.037 0.143 0.000 0.826 59 A CB -0.241 18.868 19.000 0.181 0.000 1.134 59 A HN 0.889 nan 8.150 nan 0.000 0.501 60 I N -1.637 118.894 120.570 -0.065 0.000 4.102 60 I HA 0.315 4.485 4.170 -0.000 0.000 0.325 60 I C 0.083 176.156 176.117 -0.073 0.000 1.471 60 I CA -0.104 61.170 61.300 -0.042 0.000 1.133 60 I CB 0.030 38.008 38.000 -0.038 0.000 1.184 60 I HN 0.505 nan 8.210 nan 0.000 0.451 61 Q N 1.807 121.537 119.800 -0.116 0.000 2.433 61 Q HA 0.510 4.850 4.340 -0.000 0.000 0.279 61 Q C -0.888 175.076 176.000 -0.060 0.000 1.105 61 Q CA -1.006 54.740 55.803 -0.094 0.000 0.815 61 Q CB 3.135 31.791 28.738 -0.138 0.000 1.403 61 Q HN 0.235 nan 8.270 nan 0.000 0.435 62 R N 1.565 122.048 120.500 -0.028 0.000 2.347 62 R HA 0.341 4.681 4.340 -0.000 0.000 0.304 62 R C -1.105 175.195 176.300 -0.000 0.000 1.072 62 R CA 0.217 56.315 56.100 -0.003 0.000 0.980 62 R CB 0.137 30.439 30.300 0.003 0.000 0.986 62 R HN 0.449 nan 8.270 nan 0.000 0.448 63 L N 2.745 123.981 121.223 0.022 0.000 2.319 63 L HA 0.503 4.843 4.340 -0.000 0.000 0.267 63 L C -0.748 176.161 176.870 0.065 0.000 1.011 63 L CA -1.090 53.781 54.840 0.053 0.000 0.818 63 L CB 2.075 44.184 42.059 0.083 0.000 1.316 63 L HN 0.664 nan 8.230 nan 0.000 0.432 64 D N -0.259 120.189 120.400 0.080 0.000 2.696 64 D HA 0.259 4.899 4.640 -0.000 0.000 0.251 64 D C 0.563 176.910 176.300 0.077 0.000 1.188 64 D CA -0.581 53.457 54.000 0.062 0.000 0.876 64 D CB 1.857 42.680 40.800 0.039 0.000 1.334 64 D HN 0.420 nan 8.370 nan 0.000 0.540 65 R N 2.525 123.069 120.500 0.075 0.000 2.091 65 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 65 R C 1.896 178.224 176.300 0.045 0.000 1.136 65 R CA 2.427 58.573 56.100 0.076 0.000 0.959 65 R CB -0.091 30.254 30.300 0.075 0.000 0.856 65 R HN 0.557 nan 8.270 nan 0.000 0.437 66 E N 0.103 120.323 120.200 0.033 0.000 2.153 66 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 66 E C 1.902 178.509 176.600 0.011 0.000 0.988 66 E CA 1.670 58.081 56.400 0.018 0.000 0.811 66 E CB -0.968 28.741 29.700 0.015 0.000 0.746 66 E HN 0.824 nan 8.360 nan 0.000 0.466 67 E N -0.185 120.025 120.200 0.017 0.000 2.072 67 E HA 0.109 4.459 4.350 -0.000 0.000 0.191 67 E C 1.614 178.205 176.600 -0.014 0.000 0.985 67 E CA 1.182 57.587 56.400 0.009 0.000 0.801 67 E CB 0.015 29.729 29.700 0.024 0.000 0.750 67 E HN 0.490 nan 8.360 nan 0.000 0.452 68 R N -1.289 119.205 120.500 -0.011 0.000 2.725 68 R HA 0.198 4.538 4.340 -0.000 0.000 0.276 68 R C 0.459 176.732 176.300 -0.044 0.000 1.189 68 R CA 0.606 56.651 56.100 -0.093 0.000 1.083 68 R CB 1.314 31.476 30.300 -0.230 0.000 1.262 68 R HN 0.222 nan 8.270 nan 0.000 0.415 69 S N 2.925 118.594 115.700 -0.051 0.000 2.501 69 S HA -0.002 4.468 4.470 -0.000 0.000 0.220 69 S C 0.249 174.872 174.600 0.038 0.000 0.997 69 S CA 0.327 58.541 58.200 0.023 0.000 0.919 69 S CB 0.004 63.215 63.200 0.019 0.000 0.778 69 S HN 0.672 nan 8.310 nan 0.000 0.523 70 Q N -1.229 118.517 119.800 -0.090 0.000 2.479 70 Q HA 0.562 4.902 4.340 -0.000 0.000 0.276 70 Q C -2.216 173.634 176.000 -0.250 0.000 0.989 70 Q CA -1.074 54.704 55.803 -0.041 0.000 0.864 70 Q CB 0.647 29.373 28.738 -0.020 0.000 1.444 70 Q HN 0.261 nan 8.270 nan 0.000 0.388 71 Y N 0.354 120.663 120.300 0.014 0.000 2.376 71 Y HA 0.494 5.044 4.550 -0.000 0.000 0.340 71 Y C -0.388 175.438 175.900 -0.123 0.000 0.965 71 Y CA -0.722 57.383 58.100 0.007 0.000 1.078 71 Y CB 2.759 41.318 38.460 0.165 0.000 1.193 71 Y HN 0.601 nan 8.280 nan 0.000 0.452 72 T N 5.478 120.034 114.554 0.003 0.000 2.733 72 T HA 0.600 4.950 4.350 -0.000 0.000 0.294 72 T C -0.320 174.268 174.700 -0.187 0.000 0.956 72 T CA -0.389 61.639 62.100 -0.119 0.000 0.987 72 T CB 0.059 68.879 68.868 -0.081 0.000 0.920 72 T HN 0.317 nan 8.240 nan 0.000 0.470 73 L N 2.747 123.692 121.223 -0.463 0.000 2.271 73 L HA 0.698 5.038 4.340 -0.000 0.000 0.265 73 L C 0.384 176.996 176.870 -0.430 0.000 1.013 73 L CA -1.045 53.479 54.840 -0.526 0.000 0.820 73 L CB 1.483 42.998 42.059 -0.908 0.000 1.352 73 L HN 0.374 nan 8.230 nan 0.000 0.443 74 R N 0.266 120.680 120.500 -0.143 0.000 2.628 74 R HA 0.806 5.146 4.340 -0.000 0.000 0.288 74 R C -1.347 175.130 176.300 0.294 0.000 0.980 74 R CA -0.891 55.257 56.100 0.081 0.000 0.891 74 R CB 2.067 32.401 30.300 0.057 0.000 1.188 74 R HN 0.680 nan 8.270 nan 0.000 0.450 75 A N 2.724 125.765 122.820 0.369 0.000 2.317 75 A HA 0.489 4.809 4.320 -0.000 0.000 0.327 75 A C -0.755 176.942 177.584 0.189 0.000 1.178 75 A CA -0.566 51.658 52.037 0.313 0.000 0.817 75 A CB 1.198 20.346 19.000 0.246 0.000 1.189 75 A HN 0.669 nan 8.150 nan 0.000 0.489 76 Q N 0.135 120.036 119.800 0.167 0.000 2.394 76 Q HA 0.667 5.007 4.340 -0.000 0.000 0.273 76 Q C -0.915 175.147 176.000 0.103 0.000 1.089 76 Q CA -0.809 55.060 55.803 0.112 0.000 0.812 76 Q CB 2.649 31.434 28.738 0.077 0.000 1.353 76 Q HN 0.899 nan 8.270 nan 0.000 0.438 77 A N 3.241 126.077 122.820 0.028 0.000 2.363 77 A HA 0.591 4.911 4.320 -0.000 0.000 0.296 77 A C -0.932 176.580 177.584 -0.120 0.000 1.237 77 A CA -0.525 51.450 52.037 -0.104 0.000 0.773 77 A CB 0.360 19.315 19.000 -0.075 0.000 1.153 77 A HN 0.639 nan 8.150 nan 0.000 0.473 78 L N 1.167 122.302 121.223 -0.147 0.000 2.334 78 L HA 0.406 4.746 4.340 -0.000 0.000 0.275 78 L C 0.083 176.876 176.870 -0.128 0.000 1.036 78 L CA -1.001 53.777 54.840 -0.103 0.000 0.807 78 L CB 1.502 43.523 42.059 -0.064 0.000 1.231 78 L HN 0.770 nan 8.230 nan 0.000 0.438 79 D N 0.741 121.089 120.400 -0.088 0.000 2.382 79 D HA -0.008 4.632 4.640 -0.000 0.000 0.259 79 D C 1.202 177.461 176.300 -0.069 0.000 1.224 79 D CA -0.097 53.855 54.000 -0.079 0.000 0.894 79 D CB 0.879 41.647 40.800 -0.053 0.000 1.127 79 D HN 0.435 nan 8.370 nan 0.000 0.487 80 R N 3.002 123.457 120.500 -0.076 0.000 2.139 80 R HA -0.233 4.107 4.340 -0.000 0.000 0.243 80 R C 2.284 178.564 176.300 -0.035 0.000 1.145 80 R CA 2.533 58.599 56.100 -0.055 0.000 0.976 80 R CB -0.168 30.100 30.300 -0.053 0.000 0.866 80 R HN 0.458 nan 8.270 nan 0.000 0.449 81 R N -0.502 119.979 120.500 -0.032 0.000 2.080 81 R HA 0.006 4.346 4.340 -0.000 0.000 0.222 81 R C 2.356 178.645 176.300 -0.019 0.000 1.107 81 R CA 1.716 57.803 56.100 -0.022 0.000 0.980 81 R CB -1.523 28.765 30.300 -0.019 0.000 0.879 81 R HN 0.663 nan 8.270 nan 0.000 0.439 82 T N -5.015 109.526 114.554 -0.022 0.000 3.015 82 T HA 0.350 4.700 4.350 -0.000 0.000 0.250 82 T C 1.819 176.508 174.700 -0.018 0.000 1.057 82 T CA 1.191 63.280 62.100 -0.018 0.000 1.066 82 T CB 0.544 69.402 68.868 -0.017 0.000 0.959 82 T HN 1.469 nan 8.240 nan 0.000 0.488 83 G N 2.061 110.846 108.800 -0.024 0.000 2.162 83 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 83 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 83 G C 0.167 175.054 174.900 -0.021 0.000 0.976 83 G CA 0.012 45.099 45.100 -0.022 0.000 0.655 83 G HN 0.687 nan 8.290 nan 0.000 0.533 84 R N 0.769 121.255 120.500 -0.023 0.000 2.490 84 R HA 0.388 4.728 4.340 -0.000 0.000 0.280 84 R C -2.417 173.867 176.300 -0.026 0.000 1.077 84 R CA -1.564 54.524 56.100 -0.019 0.000 1.065 84 R CB 0.506 30.796 30.300 -0.017 0.000 1.003 84 R HN 0.121 nan 8.270 nan 0.000 0.470 85 P HA 0.044 nan 4.420 nan 0.000 0.271 85 P C -0.103 177.183 177.300 -0.024 0.000 1.216 85 P CA 0.245 63.334 63.100 -0.019 0.000 0.776 85 P CB 0.636 32.334 31.700 -0.004 0.000 0.881 86 M N -0.036 119.544 119.600 -0.035 0.000 2.331 86 M HA 0.137 4.617 4.480 -0.000 0.000 0.266 86 M C 0.225 176.512 176.300 -0.021 0.000 1.055 86 M CA 0.684 55.963 55.300 -0.036 0.000 1.048 86 M CB 0.583 33.145 32.600 -0.063 0.000 1.460 86 M HN 0.302 nan 8.290 nan 0.000 0.519 87 E N 0.884 121.078 120.200 -0.009 0.000 2.367 87 E HA 0.426 4.776 4.350 -0.000 0.000 0.273 87 E C -2.535 174.078 176.600 0.022 0.000 0.903 87 E CA -1.683 54.724 56.400 0.011 0.000 0.764 87 E CB 1.431 31.145 29.700 0.024 0.000 1.252 87 E HN -0.042 nan 8.360 nan 0.000 0.446 88 P HA 0.048 nan 4.420 nan 0.000 0.269 88 P C -0.233 177.097 177.300 0.050 0.000 1.209 88 P CA -0.050 63.071 63.100 0.035 0.000 0.776 88 P CB 0.827 32.548 31.700 0.035 0.000 0.876 89 E N 1.136 121.367 120.200 0.052 0.000 2.376 89 E HA 0.195 4.545 4.350 -0.000 0.000 0.266 89 E C -0.737 175.912 176.600 0.081 0.000 1.009 89 E CA 0.049 56.491 56.400 0.070 0.000 0.902 89 E CB 0.292 30.028 29.700 0.061 0.000 0.972 89 E HN 0.309 nan 8.360 nan 0.000 0.439 90 S N 3.400 119.169 115.700 0.115 0.000 2.538 90 S HA 0.170 4.640 4.470 -0.000 0.000 0.288 90 S C -0.899 173.809 174.600 0.180 0.000 1.108 90 S CA -0.799 57.477 58.200 0.126 0.000 0.971 90 S CB 1.667 64.942 63.200 0.124 0.000 1.041 90 S HN 0.617 nan 8.310 nan 0.000 0.483 91 E N 1.917 122.195 120.200 0.131 0.000 2.354 91 E HA 0.483 4.833 4.350 -0.000 0.000 0.269 91 E C -1.098 175.624 176.600 0.203 0.000 1.036 91 E CA -0.256 56.207 56.400 0.105 0.000 0.876 91 E CB 0.525 30.244 29.700 0.031 0.000 1.009 91 E HN 0.524 nan 8.360 nan 0.000 0.416 92 F N 2.280 122.232 119.950 0.003 0.000 2.662 92 F HA 0.591 5.118 4.527 -0.000 0.000 0.312 92 F C -1.538 174.238 175.800 -0.040 0.000 1.113 92 F CA -1.275 56.705 58.000 -0.034 0.000 0.951 92 F CB 0.862 39.846 39.000 -0.027 0.000 1.344 92 F HN 0.081 nan 8.300 nan 0.000 0.462 93 I N 2.964 123.520 120.570 -0.024 0.000 2.603 93 I HA 0.484 4.654 4.170 -0.000 0.000 0.300 93 I C -0.569 175.514 176.117 -0.056 0.000 1.017 93 I CA -1.157 60.068 61.300 -0.124 0.000 1.098 93 I CB 1.809 39.743 38.000 -0.110 0.000 1.279 93 I HN 0.655 nan 8.210 nan 0.000 0.437 94 I N 4.810 125.331 120.570 -0.082 0.000 2.382 94 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 94 I C -0.050 176.080 176.117 0.022 0.000 1.002 94 I CA -0.627 60.634 61.300 -0.064 0.000 1.135 94 I CB 1.248 39.052 38.000 -0.326 0.000 1.288 94 I HN 0.374 nan 8.210 nan 0.000 0.448 95 K N 6.456 126.813 120.400 -0.071 0.000 2.159 95 K HA 0.558 4.878 4.320 -0.000 0.000 0.266 95 K C -0.785 175.921 176.600 0.177 0.000 0.975 95 K CA -0.870 55.441 56.287 0.040 0.000 0.865 95 K CB 2.148 34.621 32.500 -0.045 0.000 1.087 95 K HN 0.352 nan 8.250 nan 0.000 0.446 96 I N 2.956 123.662 120.570 0.227 0.000 2.365 96 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 96 I C 0.273 176.513 176.117 0.205 0.000 1.004 96 I CA -0.315 61.128 61.300 0.240 0.000 1.311 96 I CB 0.992 39.145 38.000 0.255 0.000 1.401 96 I HN 0.592 nan 8.210 nan 0.000 0.491 97 Q N 3.830 123.754 119.800 0.207 0.000 2.333 97 Q HA 0.525 4.865 4.340 -0.000 0.000 0.266 97 Q C -0.670 175.400 176.000 0.116 0.000 1.053 97 Q CA -0.027 55.880 55.803 0.173 0.000 0.890 97 Q CB 1.295 30.156 28.738 0.205 0.000 1.337 97 Q HN 0.628 nan 8.270 nan 0.000 0.474 98 D N 0.000 120.453 120.400 0.088 0.000 6.856 98 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 98 D CA 0.000 54.032 54.000 0.054 0.000 0.868 98 D CB 0.000 40.819 40.800 0.031 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683